Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32087.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 22-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------- UDP_3317 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -2.0572 -1.3211 3.1214 P -1.0146 0.848 4.1683 O -2.0567 -0.1507 3.985 O -1.8579 -0.951 1.7228 O -1.0508 -2.2648 3.555 O -1.4595 1.7886 5.1645 O -0.7563 1.5728 2.9473 O -0.6268 -0.6016 -3.9842 O -2.1317 -2.2956 -2.4843 O -0.1809 -0.0658 -0.5045 O -3.3393 -1.9619 3.2688 O 0.2152 0.2726 4.6523 O 2.6904 -0.8464 -1.3536 O 4.9178 2.8124 -1.7395 N 1.4399 1.0063 -1.8094 N 3.7468 0.9771 -1.6455 C -1.5725 -1.7409 0.6813 C 0.1678 0.3586 -1.8319 C -1.3176 -0.9324 -0.6122 C -0.0578 -0.9039 -2.7115 C -0.96 -1.8048 -1.8361 C 2.5937 0.3465 -1.6089 C 3.8179 2.2787 -1.765 C 1.5113 2.3431 -1.934 C 2.6814 3.0166 -1.907 H -1.0216 -2.5388 4.39 H -2.1954 2.2545 5.0395 H -0.0943 2.1501 2.9039 H 0.0645 -0.093 -4.4576 H -2.6119 -2.7992 -1.7927 H 4.541 0.4861 -1.5776 H -2.4034 -2.4301 0.5006 H -0.6734 -2.3294 0.8891 H -0.6248 1.0586 -2.137 H -2.2119 -0.3308 -0.8208 H 0.8667 -1.4395 -2.9351 H -0.381 -2.6787 -1.5192 H 0.6939 2.9017 -2.0386 H 2.709 4.0081 -1.9837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4545 estimate D2E/DX2 ! ! R2 R(1,4) 1.4604 estimate D2E/DX2 ! ! R3 R(1,5) 1.4462 estimate D2E/DX2 ! ! R4 R(1,11) 1.4409 estimate D2E/DX2 ! ! R5 R(2,3) 1.455 estimate D2E/DX2 ! ! R6 R(2,6) 1.4405 estimate D2E/DX2 ! ! R7 R(2,7) 1.4432 estimate D2E/DX2 ! ! R8 R(2,12) 1.4414 estimate D2E/DX2 ! ! R9 R(4,17) 1.338 estimate D2E/DX2 ! ! R10 R(5,26) 0.8793 estimate D2E/DX2 ! ! R11 R(6,27) 0.8799 estimate D2E/DX2 ! ! R12 R(7,28) 0.8794 estimate D2E/DX2 ! ! R13 R(8,20) 1.4265 estimate D2E/DX2 ! ! R14 R(8,29) 0.9801 estimate D2E/DX2 ! ! R15 R(9,21) 1.4262 estimate D2E/DX2 ! ! R16 R(9,30) 0.9811 estimate D2E/DX2 ! ! R17 R(10,18) 1.4366 estimate D2E/DX2 ! ! R18 R(10,19) 1.4334 estimate D2E/DX2 ! ! R19 R(13,22) 1.2237 estimate D2E/DX2 ! ! R20 R(14,23) 1.2228 estimate D2E/DX2 ! ! R21 R(15,18) 1.4277 estimate D2E/DX2 ! ! R22 R(15,22) 1.3442 estimate D2E/DX2 ! ! R23 R(15,24) 1.3445 estimate D2E/DX2 ! ! R24 R(16,22) 1.3148 estimate D2E/DX2 ! ! R25 R(16,23) 1.309 estimate D2E/DX2 ! ! R26 R(16,31) 0.9362 estimate D2E/DX2 ! ! R27 R(17,19) 1.5465 estimate D2E/DX2 ! ! R28 R(17,32) 1.0946 estimate D2E/DX2 ! ! R29 R(17,33) 1.0945 estimate D2E/DX2 ! ! R30 R(18,20) 1.5552 estimate D2E/DX2 ! ! R31 R(18,34) 1.1006 estimate D2E/DX2 ! ! R32 R(19,21) 1.545 estimate D2E/DX2 ! ! R33 R(19,35) 1.0978 estimate D2E/DX2 ! ! R34 R(20,21) 1.5466 estimate D2E/DX2 ! ! R35 R(20,36) 1.0916 estimate D2E/DX2 ! ! R36 R(21,37) 1.0952 estimate D2E/DX2 ! ! R37 R(23,25) 1.3625 estimate D2E/DX2 ! ! R38 R(24,25) 1.3504 estimate D2E/DX2 ! ! R39 R(24,38) 0.9955 estimate D2E/DX2 ! ! R40 R(25,39) 0.9948 estimate D2E/DX2 ! ! A1 A(3,1,4) 111.3855 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.2933 estimate D2E/DX2 ! ! A3 A(3,1,11) 107.3029 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.9491 estimate D2E/DX2 ! ! A5 A(4,1,11) 109.3966 estimate D2E/DX2 ! ! A6 A(5,1,11) 107.3579 estimate D2E/DX2 ! ! A7 A(3,2,6) 108.3071 estimate D2E/DX2 ! ! A8 A(3,2,7) 111.4889 estimate D2E/DX2 ! ! A9 A(3,2,12) 112.2946 estimate D2E/DX2 ! ! A10 A(6,2,7) 108.2056 estimate D2E/DX2 ! ! A11 A(6,2,12) 106.9744 estimate D2E/DX2 ! ! A12 A(7,2,12) 109.3812 estimate D2E/DX2 ! ! A13 A(1,3,2) 128.856 estimate D2E/DX2 ! ! A14 A(1,4,17) 128.6807 estimate D2E/DX2 ! ! A15 A(1,5,26) 120.7422 estimate D2E/DX2 ! ! A16 A(2,6,27) 120.384 estimate D2E/DX2 ! ! A17 A(2,7,28) 120.4076 estimate D2E/DX2 ! ! A18 A(20,8,29) 105.0434 estimate D2E/DX2 ! ! A19 A(21,9,30) 104.9741 estimate D2E/DX2 ! ! A20 A(18,10,19) 107.5578 estimate D2E/DX2 ! ! A21 A(18,15,22) 122.9902 estimate D2E/DX2 ! ! A22 A(18,15,24) 119.7976 estimate D2E/DX2 ! ! A23 A(22,15,24) 117.1481 estimate D2E/DX2 ! ! A24 A(22,16,23) 121.809 estimate D2E/DX2 ! ! A25 A(22,16,31) 119.3701 estimate D2E/DX2 ! ! A26 A(23,16,31) 118.819 estimate D2E/DX2 ! ! A27 A(4,17,19) 112.1841 estimate D2E/DX2 ! ! A28 A(4,17,32) 109.7747 estimate D2E/DX2 ! ! A29 A(4,17,33) 110.1747 estimate D2E/DX2 ! ! A30 A(19,17,32) 108.4342 estimate D2E/DX2 ! ! A31 A(19,17,33) 107.7279 estimate D2E/DX2 ! ! A32 A(32,17,33) 108.4443 estimate D2E/DX2 ! ! A33 A(10,18,15) 109.618 estimate D2E/DX2 ! ! A34 A(10,18,20) 104.3343 estimate D2E/DX2 ! ! A35 A(10,18,34) 105.6192 estimate D2E/DX2 ! ! A36 A(15,18,20) 120.4292 estimate D2E/DX2 ! ! A37 A(15,18,34) 110.947 estimate D2E/DX2 ! ! A38 A(20,18,34) 104.7777 estimate D2E/DX2 ! ! A39 A(10,19,17) 112.5765 estimate D2E/DX2 ! ! A40 A(10,19,21) 102.5539 estimate D2E/DX2 ! ! A41 A(10,19,35) 109.206 estimate D2E/DX2 ! ! A42 A(17,19,21) 113.9239 estimate D2E/DX2 ! ! A43 A(17,19,35) 108.1279 estimate D2E/DX2 ! ! A44 A(21,19,35) 110.3324 estimate D2E/DX2 ! ! A45 A(8,20,18) 112.9823 estimate D2E/DX2 ! ! A46 A(8,20,21) 113.313 estimate D2E/DX2 ! ! A47 A(8,20,36) 105.0135 estimate D2E/DX2 ! ! A48 A(18,20,21) 103.7315 estimate D2E/DX2 ! ! A49 A(18,20,36) 113.0369 estimate D2E/DX2 ! ! A50 A(21,20,36) 108.9163 estimate D2E/DX2 ! ! A51 A(9,21,19) 111.3596 estimate D2E/DX2 ! ! A52 A(9,21,20) 114.9908 estimate D2E/DX2 ! ! A53 A(9,21,37) 106.9338 estimate D2E/DX2 ! ! A54 A(19,21,20) 104.7435 estimate D2E/DX2 ! ! A55 A(19,21,37) 110.1045 estimate D2E/DX2 ! ! A56 A(20,21,37) 108.675 estimate D2E/DX2 ! ! A57 A(13,22,15) 125.2705 estimate D2E/DX2 ! ! A58 A(13,22,16) 113.8312 estimate D2E/DX2 ! ! A59 A(15,22,16) 120.8799 estimate D2E/DX2 ! ! A60 A(14,23,16) 118.7466 estimate D2E/DX2 ! ! A61 A(14,23,25) 121.0711 estimate D2E/DX2 ! ! A62 A(16,23,25) 120.1812 estimate D2E/DX2 ! ! A63 A(15,24,25) 122.6882 estimate D2E/DX2 ! ! A64 A(15,24,38) 121.6024 estimate D2E/DX2 ! ! A65 A(25,24,38) 115.7028 estimate D2E/DX2 ! ! A66 A(23,25,24) 117.0497 estimate D2E/DX2 ! ! A67 A(23,25,39) 121.6458 estimate D2E/DX2 ! ! A68 A(24,25,39) 121.3039 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -58.413 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 65.2421 estimate D2E/DX2 ! ! D3 D(11,1,3,2) -178.1197 estimate D2E/DX2 ! ! D4 D(3,1,4,17) 167.3574 estimate D2E/DX2 ! ! D5 D(5,1,4,17) 44.0756 estimate D2E/DX2 ! ! D6 D(11,1,4,17) -74.1845 estimate D2E/DX2 ! ! D7 D(3,1,5,26) 52.532 estimate D2E/DX2 ! ! D8 D(4,1,5,26) 176.4397 estimate D2E/DX2 ! ! D9 D(11,1,5,26) -64.0719 estimate D2E/DX2 ! ! D10 D(6,2,3,1) -177.9695 estimate D2E/DX2 ! ! D11 D(7,2,3,1) 63.0888 estimate D2E/DX2 ! ! D12 D(12,2,3,1) -60.0642 estimate D2E/DX2 ! ! D13 D(3,2,6,27) -59.7699 estimate D2E/DX2 ! ! D14 D(7,2,6,27) 61.2274 estimate D2E/DX2 ! ! D15 D(12,2,6,27) 178.9791 estimate D2E/DX2 ! ! D16 D(3,2,7,28) -174.0005 estimate D2E/DX2 ! ! D17 D(6,2,7,28) 66.9972 estimate D2E/DX2 ! ! D18 D(12,2,7,28) -49.2018 estimate D2E/DX2 ! ! D19 D(1,4,17,19) -174.8916 estimate D2E/DX2 ! ! D20 D(1,4,17,32) 64.4781 estimate D2E/DX2 ! ! D21 D(1,4,17,33) -54.8811 estimate D2E/DX2 ! ! D22 D(29,8,20,18) 66.6957 estimate D2E/DX2 ! ! D23 D(29,8,20,21) -175.6895 estimate D2E/DX2 ! ! D24 D(29,8,20,36) -56.9347 estimate D2E/DX2 ! ! D25 D(30,9,21,19) -58.0579 estimate D2E/DX2 ! ! D26 D(30,9,21,20) -176.9903 estimate D2E/DX2 ! ! D27 D(30,9,21,37) 62.2658 estimate D2E/DX2 ! ! D28 D(19,10,18,15) -168.7338 estimate D2E/DX2 ! ! D29 D(19,10,18,20) -38.4898 estimate D2E/DX2 ! ! D30 D(19,10,18,34) 71.6798 estimate D2E/DX2 ! ! D31 D(18,10,19,17) 165.2822 estimate D2E/DX2 ! ! D32 D(18,10,19,21) 42.4267 estimate D2E/DX2 ! ! D33 D(18,10,19,35) -74.6079 estimate D2E/DX2 ! ! D34 D(22,15,18,10) 70.9941 estimate D2E/DX2 ! ! D35 D(22,15,18,20) -49.9492 estimate D2E/DX2 ! ! D36 D(22,15,18,34) -172.7419 estimate D2E/DX2 ! ! D37 D(24,15,18,10) -106.0077 estimate D2E/DX2 ! ! D38 D(24,15,18,20) 133.0489 estimate D2E/DX2 ! ! D39 D(24,15,18,34) 10.2563 estimate D2E/DX2 ! ! D40 D(18,15,22,13) -4.2003 estimate D2E/DX2 ! ! D41 D(18,15,22,16) 177.4608 estimate D2E/DX2 ! ! D42 D(24,15,22,13) 172.8758 estimate D2E/DX2 ! ! D43 D(24,15,22,16) -5.463 estimate D2E/DX2 ! ! D44 D(18,15,24,25) 179.3077 estimate D2E/DX2 ! ! D45 D(18,15,24,38) 0.282 estimate D2E/DX2 ! ! D46 D(22,15,24,25) 2.1336 estimate D2E/DX2 ! ! D47 D(22,15,24,38) -176.8921 estimate D2E/DX2 ! ! D48 D(23,16,22,13) -172.709 estimate D2E/DX2 ! ! D49 D(23,16,22,15) 5.8084 estimate D2E/DX2 ! ! D50 D(31,16,22,13) 6.7882 estimate D2E/DX2 ! ! D51 D(31,16,22,15) -174.6944 estimate D2E/DX2 ! ! D52 D(22,16,23,14) 177.1196 estimate D2E/DX2 ! ! D53 D(22,16,23,25) -2.512 estimate D2E/DX2 ! ! D54 D(31,16,23,14) -2.3802 estimate D2E/DX2 ! ! D55 D(31,16,23,25) 177.9881 estimate D2E/DX2 ! ! D56 D(4,17,19,10) 62.7705 estimate D2E/DX2 ! ! D57 D(4,17,19,21) 179.0005 estimate D2E/DX2 ! ! D58 D(4,17,19,35) -57.9597 estimate D2E/DX2 ! ! D59 D(32,17,19,10) -175.827 estimate D2E/DX2 ! ! D60 D(32,17,19,21) -59.5969 estimate D2E/DX2 ! ! D61 D(32,17,19,35) 63.4428 estimate D2E/DX2 ! ! D62 D(33,17,19,10) -58.6541 estimate D2E/DX2 ! ! D63 D(33,17,19,21) 57.5759 estimate D2E/DX2 ! ! D64 D(33,17,19,35) -179.3843 estimate D2E/DX2 ! ! D65 D(10,18,20,8) 141.0328 estimate D2E/DX2 ! ! D66 D(10,18,20,21) 17.9291 estimate D2E/DX2 ! ! D67 D(10,18,20,36) -99.8818 estimate D2E/DX2 ! ! D68 D(15,18,20,8) -95.4635 estimate D2E/DX2 ! ! D69 D(15,18,20,21) 141.4328 estimate D2E/DX2 ! ! D70 D(15,18,20,36) 23.622 estimate D2E/DX2 ! ! D71 D(34,18,20,8) 30.251 estimate D2E/DX2 ! ! D72 D(34,18,20,21) -92.8527 estimate D2E/DX2 ! ! D73 D(34,18,20,36) 149.3364 estimate D2E/DX2 ! ! D74 D(10,19,21,9) -153.6437 estimate D2E/DX2 ! ! D75 D(10,19,21,20) -28.7545 estimate D2E/DX2 ! ! D76 D(10,19,21,37) 87.9193 estimate D2E/DX2 ! ! D77 D(17,19,21,9) 84.413 estimate D2E/DX2 ! ! D78 D(17,19,21,20) -150.6977 estimate D2E/DX2 ! ! D79 D(17,19,21,37) -34.0239 estimate D2E/DX2 ! ! D80 D(35,19,21,9) -37.4165 estimate D2E/DX2 ! ! D81 D(35,19,21,20) 87.4728 estimate D2E/DX2 ! ! D82 D(35,19,21,37) -155.8535 estimate D2E/DX2 ! ! D83 D(8,20,21,9) 6.219 estimate D2E/DX2 ! ! D84 D(8,20,21,19) -116.3412 estimate D2E/DX2 ! ! D85 D(8,20,21,37) 126.0045 estimate D2E/DX2 ! ! D86 D(18,20,21,9) 129.105 estimate D2E/DX2 ! ! D87 D(18,20,21,19) 6.5449 estimate D2E/DX2 ! ! D88 D(18,20,21,37) -111.1094 estimate D2E/DX2 ! ! D89 D(36,20,21,9) -110.2594 estimate D2E/DX2 ! ! D90 D(36,20,21,19) 127.1804 estimate D2E/DX2 ! ! D91 D(36,20,21,37) 9.5261 estimate D2E/DX2 ! ! D92 D(14,23,25,24) 179.557 estimate D2E/DX2 ! ! D93 D(14,23,25,39) -0.6988 estimate D2E/DX2 ! ! D94 D(16,23,25,24) -0.8201 estimate D2E/DX2 ! ! D95 D(16,23,25,39) 178.9241 estimate D2E/DX2 ! ! D96 D(15,24,25,23) 0.9305 estimate D2E/DX2 ! ! D97 D(15,24,25,39) -178.8146 estimate D2E/DX2 ! ! D98 D(38,24,25,23) -179.9904 estimate D2E/DX2 ! ! D99 D(38,24,25,39) 0.2644 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 217 maximum allowed number of steps= 234. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.624502 0.000000 3 O 1.454524 1.454982 0.000000 4 O 1.460403 3.150877 2.407810 0.000000 5 O 1.446174 3.172849 2.380368 2.394669 0.000000 6 O 3.768519 1.440513 2.347073 4.416948 4.380363 7 O 3.177626 1.443224 2.395478 3.013717 3.896563 8 O 7.283768 8.289450 8.109012 5.848721 7.732111 9 O 5.690261 7.442259 6.816015 4.425224 6.135343 10 O 4.271233 4.833751 4.866358 2.925196 4.698071 11 O 1.440879 3.756177 2.332049 2.367822 2.326132 12 O 3.169753 1.441440 2.405411 3.791690 3.040596 13 O 6.541458 6.862171 7.177716 5.492013 6.332676 14 O 9.453296 8.599671 9.497026 8.488864 9.456949 15 N 6.477599 6.463940 6.865853 5.213727 6.758733 16 N 7.854392 7.515841 8.164256 6.817307 7.782807 17 C 2.522946 4.378678 3.698327 1.337953 2.967287 18 C 5.683942 6.135143 6.248529 4.295859 6.114401 19 C 3.825946 5.110265 4.721395 2.396768 4.383153 20 C 6.180160 7.163537 7.028942 4.785979 6.489000 21 C 5.100453 6.564537 6.150122 3.768417 5.411451 22 C 6.840139 6.829888 7.291443 5.709682 6.838650 23 C 8.447027 7.784858 8.571780 7.403406 8.523499 24 C 7.191497 6.771526 7.347396 5.964461 7.610928 25 C 8.158111 7.434549 8.197380 7.037225 8.464984 26 H 2.040737 3.394056 2.634099 3.214726 0.879292 27 H 4.059941 2.032614 2.629866 4.624893 4.892640 28 H 3.993684 2.034975 3.211459 3.757939 4.564008 29 H 7.965619 8.743917 8.705189 6.529099 8.376298 30 H 5.161478 7.168470 6.380017 4.042660 5.596473 31 H 8.299567 8.000689 8.653189 7.341922 8.073367 32 H 2.866763 5.111431 4.178147 1.994763 3.344579 33 H 2.813314 4.578803 4.030490 1.999521 2.693256 34 H 5.946891 6.320847 6.402470 4.522951 6.604947 35 H 4.067624 5.264429 4.811677 2.641943 4.923021 36 H 6.726396 7.696118 7.622011 5.418312 6.817575 37 H 5.117411 6.722107 6.284503 3.959387 5.134925 38 H 7.212918 6.757386 7.291550 5.958449 7.811854 39 H 8.785163 7.854841 8.696717 7.693334 9.174016 6 7 8 9 10 6 O 0.000000 7 O 2.336030 0.000000 8 O 9.492374 7.265706 0.000000 9 O 8.696935 6.808709 2.717363 0.000000 10 O 6.100097 3.864068 3.548834 3.563318 0.000000 11 O 4.603648 4.389687 7.862193 5.887938 5.273375 12 O 2.316296 2.354009 8.721372 7.939436 5.183049 13 O 8.163977 6.019137 4.240731 5.160553 3.094297 14 O 9.454276 7.463117 6.887428 8.737382 5.983812 15 N 7.593010 5.269764 3.403872 4.910637 2.340760 16 N 8.610470 6.459611 5.204824 6.780185 4.220942 17 C 5.706945 4.096529 4.894818 3.262119 2.479644 18 C 7.324112 5.016871 2.487121 3.571849 1.436558 19 C 6.387037 4.388750 3.457892 2.454757 1.433416 20 C 8.440717 6.216427 1.426503 2.507890 2.363983 21 C 7.884822 5.859231 2.484562 1.426159 2.324710 22 C 8.024153 5.786646 4.112489 5.484198 3.014647 23 C 8.724054 6.605102 5.742502 7.539188 4.803742 24 C 7.715039 5.437137 4.176847 5.923835 3.272585 25 C 8.286202 6.120994 5.324502 7.191570 4.434068 26 H 4.417918 4.365435 8.604408 6.967601 5.547850 27 H 0.879907 2.629263 9.594007 8.792897 6.338607 28 H 2.665477 0.879433 7.436486 7.276534 4.066313 29 H 9.922087 7.634209 0.980141 3.683565 3.960803 30 H 8.413000 6.710085 3.684120 0.981079 3.878234 31 H 9.119124 7.051030 5.803531 7.285937 4.873651 32 H 6.359272 4.972171 5.158794 3.000257 3.397006 33 H 5.987898 4.412508 5.170737 3.675270 2.703435 34 H 7.385224 5.111927 2.483630 3.693511 2.031349 35 H 6.393886 4.465539 3.548658 2.575675 2.072494 36 H 9.024154 6.805197 2.008290 3.150640 2.982002 37 H 8.111213 6.177841 3.232799 2.035469 2.810143 38 H 7.600051 5.359874 4.219327 5.932503 3.453230 39 H 8.567341 6.500289 6.031492 7.963643 5.209243 11 12 13 14 15 11 O 0.000000 12 O 4.420581 0.000000 13 O 7.679076 6.591632 0.000000 14 O 10.772962 8.331875 4.300819 0.000000 15 N 7.578857 6.617535 2.281228 3.919524 0.000000 16 N 9.110482 7.254709 2.127519 2.179083 2.312899 17 C 3.140952 4.797801 4.807626 8.289560 4.777578 18 C 6.610719 6.484944 2.836249 5.347165 1.427676 19 C 4.495476 5.613952 4.076902 7.360336 3.577101 20 C 6.903013 7.462187 3.065910 6.285878 2.589547 21 C 5.634337 6.913467 3.804833 7.475052 3.696284 22 C 8.020047 6.698160 1.223740 3.391041 1.344169 23 C 9.723546 7.627950 3.347649 1.222811 2.697380 24 C 8.314474 7.024685 3.449645 3.444171 1.344491 25 C 9.371403 7.525696 3.902448 2.251941 2.364774 26 H 2.638491 3.082604 7.045006 10.073856 7.553759 27 H 4.714013 3.144653 8.623129 9.841936 7.853715 28 H 5.250878 2.584124 5.904225 6.864470 5.086968 29 H 8.647306 9.118479 4.134946 6.275662 3.180118 30 H 5.181599 7.678963 5.667506 9.390914 5.558704 31 H 9.569714 7.587475 2.291387 2.362173 3.152961 32 H 2.959400 5.603416 5.647385 9.279107 5.649416 33 H 3.592360 4.660653 4.306291 8.037982 4.782764 34 H 6.761258 6.886072 3.902985 5.827026 2.091182 35 H 4.544925 6.017452 4.958050 7.845785 4.012581 36 H 7.513435 7.805407 2.485718 5.993290 2.752762 37 H 5.673648 6.866807 3.580258 7.634002 4.120573 38 H 8.251654 7.204822 4.301568 4.235418 2.049778 39 H 9.990575 8.013083 4.895257 2.523515 3.263709 16 17 18 19 20 16 N 0.000000 17 C 6.410653 0.000000 18 C 3.636829 3.708466 0.000000 19 C 5.510177 1.546541 2.315332 0.000000 20 C 4.376014 3.808671 1.555152 2.448463 0.000000 21 C 5.470764 2.591629 2.439723 1.544957 1.546580 22 C 1.314776 5.192252 2.436158 4.234060 3.132041 23 C 1.309007 7.155276 4.124862 6.165507 5.103514 24 C 2.635650 5.747058 2.398678 4.525343 3.689118 25 C 2.315819 6.886855 3.659069 5.767418 4.849820 26 H 8.457331 3.833352 6.965748 5.262142 7.350722 27 H 9.034972 5.945177 7.509680 6.547410 8.638450 28 H 6.068527 4.718570 5.070106 4.833345 6.392258 29 H 4.755245 5.639471 2.666255 4.171558 1.929088 30 H 7.396971 2.884619 4.207133 2.560026 3.310556 31 H 0.936186 6.887455 4.382443 6.104698 4.936273 32 H 7.351171 1.094552 4.452917 2.158794 4.260131 33 H 6.074151 1.094483 3.916223 2.149536 3.921139 34 H 4.399898 4.083889 1.100591 2.601743 2.122014 35 H 6.156041 2.157202 2.675924 1.097820 2.922899 36 H 3.974670 4.372515 2.222313 3.228650 1.091588 37 H 5.515393 2.672329 3.102282 2.179319 2.162395 38 H 3.630263 5.838507 2.605161 4.558626 3.937060 39 H 3.221548 7.647514 4.449673 6.519437 5.684419 21 22 23 24 25 21 C 0.000000 22 C 4.160348 0.000000 23 C 6.285567 2.292690 0.000000 24 C 4.829284 2.294274 2.313679 0.000000 25 C 6.042410 2.688120 1.362458 1.350357 0.000000 26 H 6.269519 7.575101 9.193100 8.381021 9.177521 27 H 8.079480 8.412917 9.080836 7.897922 8.521610 28 H 6.233640 5.553709 6.092657 5.101027 5.621396 29 H 3.294256 3.834724 5.192597 3.794255 4.798264 30 H 1.928598 6.085021 8.193178 6.592723 7.864834 31 H 5.964566 1.952548 1.942011 3.571352 3.157538 32 H 2.816837 6.093481 8.124673 6.635932 7.830598 33 H 2.789993 4.906566 6.960647 5.880056 6.903084 34 H 2.898613 3.338371 4.622187 2.500814 3.849366 35 H 2.184208 4.916668 6.637732 4.717115 6.027379 36 H 2.162886 2.816226 4.889144 3.965573 4.920056 37 H 1.095157 4.243668 6.501307 5.382503 6.478049 38 H 4.992748 3.212932 3.197243 0.995549 1.995163 39 H 6.875547 3.682538 2.065990 2.051629 0.994845 26 27 28 29 30 26 H 0.000000 27 H 4.977487 0.000000 28 H 5.005413 2.997717 0.000000 29 H 9.243461 10.040558 7.697298 0.000000 30 H 6.389260 8.508367 7.272684 4.646324 0.000000 31 H 8.700850 9.606890 6.658734 5.354326 7.874226 32 H 4.128997 6.526129 5.664453 6.011349 2.332152 33 H 3.524400 6.368237 4.945776 5.842361 3.342237 34 H 7.463274 7.443058 5.184928 2.680765 4.353129 35 H 5.783123 6.405245 4.951008 4.297076 2.682832 36 H 7.644032 9.306790 6.921175 2.185084 3.905703 37 H 5.945468 8.405061 6.554641 3.939354 2.250830 38 H 8.594701 7.672446 5.061074 3.900761 6.594622 39 H 9.869312 8.743774 5.932899 5.471068 8.642210 31 32 33 34 35 31 H 0.000000 32 H 7.813311 0.000000 33 H 6.418849 1.775943 0.000000 34 H 5.227444 4.721375 4.542927 0.000000 35 H 6.844102 2.487937 3.047153 2.486303 0.000000 36 H 4.364771 4.845501 4.217622 3.016959 3.895800 37 H 5.851962 2.869058 2.451003 3.795857 3.058201 38 H 4.565942 6.668500 6.148605 2.268407 4.513952 39 H 3.990692 8.588294 7.736764 4.453905 6.662856 36 37 38 39 36 H 0.000000 37 H 2.257686 0.000000 38 H 4.436168 5.706667 0.000000 39 H 5.828857 7.380864 2.299514 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.401460 0.668751 0.336086 2 15 0 3.297250 -1.865579 -0.337947 3 8 0 3.891417 -0.537698 -0.312037 4 8 0 2.072301 1.031246 -0.148383 5 8 0 3.400342 0.501320 1.772535 6 8 0 4.177716 -2.741088 -1.068250 7 8 0 2.015835 -1.858534 -1.001890 8 8 0 -3.354624 3.035198 -1.008733 9 8 0 -0.994534 4.214504 -0.358139 10 8 0 -0.826060 0.656182 -0.273292 11 8 0 4.328533 1.727721 0.027458 12 8 0 3.148719 -2.424064 0.982576 13 8 0 -2.910591 -0.002863 1.916471 14 8 0 -5.110069 -3.438668 0.554640 15 7 0 -2.969563 -0.281438 -0.346916 16 7 0 -4.060186 -1.634298 1.179457 17 6 0 1.211099 1.920567 0.359118 18 6 0 -2.186553 0.863370 -0.685397 19 6 0 -0.144100 1.911936 -0.385965 20 6 0 -2.552122 2.263842 -0.116593 21 6 0 -1.178554 2.908134 0.183584 22 6 0 -3.295215 -0.597337 0.918371 23 6 0 -4.443019 -2.462927 0.241208 24 6 0 -3.363423 -1.130614 -1.312023 25 6 0 -4.093168 -2.237622 -1.056148 26 1 0 4.124835 0.236800 2.194783 27 1 0 4.379260 -2.570518 -1.907608 28 1 0 1.517459 -2.582996 -1.015280 29 1 0 -4.210039 2.559219 -1.057574 30 1 0 -0.072892 4.457722 -0.125896 31 1 0 -4.335156 -1.791817 2.060380 32 1 0 1.636099 2.927061 0.292859 33 1 0 1.013905 1.696584 1.412132 34 1 0 -2.147502 1.004845 -1.776158 35 1 0 0.047393 2.125093 -1.445730 36 1 0 -3.128448 2.211819 0.808991 37 1 0 -1.060958 2.993461 1.269060 38 1 0 -3.119116 -0.985515 -2.266160 39 1 0 -4.358807 -2.861334 -1.784253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2622601 0.1147135 0.0881771 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2908.5076073455 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.14013546 A.U. after 15 cycles Convg = 0.7678D-08 -V/T = 2.0045 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23186 -77.23044 -19.24080 -19.21139 -19.20733 Alpha occ. eigenvalues -- -19.20706 -19.19251 -19.18054 -19.17027 -19.16536 Alpha occ. eigenvalues -- -19.12853 -19.10966 -19.06878 -19.05473 -14.43865 Alpha occ. eigenvalues -- -14.39367 -10.34427 -10.31518 -10.28899 -10.28108 Alpha occ. eigenvalues -- -10.27194 -10.26644 -10.26623 -10.26457 -10.20187 Alpha occ. eigenvalues -- -6.69434 -6.69073 -4.85819 -4.85731 -4.85512 Alpha occ. eigenvalues -- -4.85357 -4.85346 -4.84979 -1.23673 -1.17971 Alpha occ. eigenvalues -- -1.14182 -1.12376 -1.12190 -1.11781 -1.08087 Alpha occ. eigenvalues -- -1.04931 -1.04376 -1.03166 -1.01594 -0.96405 Alpha occ. eigenvalues -- -0.95808 -0.94111 -0.83907 -0.81395 -0.78450 Alpha occ. eigenvalues -- -0.76768 -0.75085 -0.73121 -0.69257 -0.67581 Alpha occ. eigenvalues -- -0.67470 -0.66762 -0.65082 -0.63073 -0.61701 Alpha occ. eigenvalues -- -0.59656 -0.58874 -0.56853 -0.55738 -0.54478 Alpha occ. eigenvalues -- -0.53929 -0.52312 -0.51580 -0.50090 -0.49765 Alpha occ. eigenvalues -- -0.49387 -0.49209 -0.48224 -0.47974 -0.47623 Alpha occ. eigenvalues -- -0.46940 -0.44843 -0.44547 -0.43941 -0.43504 Alpha occ. eigenvalues -- -0.42070 -0.41343 -0.40836 -0.40410 -0.39559 Alpha occ. eigenvalues -- -0.39027 -0.38915 -0.38582 -0.36943 -0.36473 Alpha occ. eigenvalues -- -0.35309 -0.34089 -0.32935 -0.30559 -0.29483 Alpha occ. eigenvalues -- -0.28711 -0.28007 -0.27950 -0.27914 -0.27155 Alpha occ. eigenvalues -- -0.26342 -0.25913 -0.25360 -0.25305 Alpha virt. eigenvalues -- -0.05468 -0.00189 0.02272 0.03412 0.05555 Alpha virt. eigenvalues -- 0.06439 0.06762 0.07606 0.07879 0.09547 Alpha virt. eigenvalues -- 0.09964 0.11439 0.11817 0.12216 0.12967 Alpha virt. eigenvalues -- 0.13624 0.14521 0.14748 0.16448 0.16523 Alpha virt. eigenvalues -- 0.16884 0.17951 0.18318 0.19025 0.19978 Alpha virt. eigenvalues -- 0.20483 0.21193 0.22174 0.22970 0.23957 Alpha virt. eigenvalues -- 0.24371 0.25684 0.25888 0.26747 0.27419 Alpha virt. eigenvalues -- 0.28132 0.28642 0.29516 0.32670 0.33023 Alpha virt. eigenvalues -- 0.35037 0.36085 0.36803 0.37557 0.37639 Alpha virt. eigenvalues -- 0.40103 0.40590 0.42365 0.44131 0.44939 Alpha virt. eigenvalues -- 0.45890 0.48056 0.49394 0.50712 0.51166 Alpha virt. eigenvalues -- 0.52998 0.53590 0.55441 0.56116 0.56398 Alpha virt. eigenvalues -- 0.57141 0.58134 0.58556 0.59533 0.60771 Alpha virt. eigenvalues -- 0.61340 0.61737 0.63615 0.63771 0.64722 Alpha virt. eigenvalues -- 0.66470 0.66591 0.67379 0.67608 0.69596 Alpha virt. eigenvalues -- 0.70701 0.71870 0.73372 0.75814 0.76235 Alpha virt. eigenvalues -- 0.77585 0.77725 0.78162 0.78871 0.79666 Alpha virt. eigenvalues -- 0.80538 0.81390 0.82482 0.82808 0.83209 Alpha virt. eigenvalues -- 0.83631 0.84694 0.85256 0.85976 0.86816 Alpha virt. eigenvalues -- 0.87172 0.88005 0.88638 0.89460 0.90262 Alpha virt. eigenvalues -- 0.91118 0.92644 0.93164 0.93741 0.94580 Alpha virt. eigenvalues -- 0.95279 0.95844 0.97020 0.97401 0.98151 Alpha virt. eigenvalues -- 0.98712 1.00454 1.01286 1.01462 1.02800 Alpha virt. eigenvalues -- 1.03151 1.03780 1.04883 1.05247 1.05994 Alpha virt. eigenvalues -- 1.06585 1.07124 1.07949 1.08846 1.09897 Alpha virt. eigenvalues -- 1.10046 1.12483 1.13221 1.13913 1.15460 Alpha virt. eigenvalues -- 1.15971 1.17060 1.17616 1.17832 1.19314 Alpha virt. eigenvalues -- 1.20233 1.21077 1.22972 1.24583 1.24907 Alpha virt. eigenvalues -- 1.25655 1.26719 1.27940 1.29210 1.29919 Alpha virt. eigenvalues -- 1.31470 1.32134 1.32683 1.33567 1.34060 Alpha virt. eigenvalues -- 1.35152 1.35800 1.36002 1.39265 1.39832 Alpha virt. eigenvalues -- 1.40527 1.41399 1.41851 1.42745 1.43506 Alpha virt. eigenvalues -- 1.44032 1.45215 1.48769 1.51683 1.52438 Alpha virt. eigenvalues -- 1.52947 1.55666 1.57301 1.58584 1.61895 Alpha virt. eigenvalues -- 1.62018 1.64181 1.65142 1.65631 1.66233 Alpha virt. eigenvalues -- 1.67454 1.69010 1.70351 1.72086 1.73202 Alpha virt. eigenvalues -- 1.74405 1.74792 1.75302 1.76982 1.78338 Alpha virt. eigenvalues -- 1.78539 1.79626 1.80310 1.81090 1.81596 Alpha virt. eigenvalues -- 1.81677 1.82801 1.83754 1.85463 1.86690 Alpha virt. eigenvalues -- 1.86898 1.87724 1.88785 1.89362 1.90054 Alpha virt. eigenvalues -- 1.91163 1.91562 1.92834 1.93055 1.93989 Alpha virt. eigenvalues -- 1.97072 1.98002 1.98147 1.99528 2.00517 Alpha virt. eigenvalues -- 2.01252 2.02125 2.04012 2.05383 2.06674 Alpha virt. eigenvalues -- 2.08698 2.09326 2.10227 2.12192 2.13628 Alpha virt. eigenvalues -- 2.16133 2.17057 2.17944 2.21196 2.21668 Alpha virt. eigenvalues -- 2.22449 2.22958 2.25160 2.25227 2.26774 Alpha virt. eigenvalues -- 2.27016 2.28907 2.30156 2.31168 2.32576 Alpha virt. eigenvalues -- 2.33235 2.34097 2.36309 2.38203 2.39924 Alpha virt. eigenvalues -- 2.42816 2.44691 2.45279 2.48097 2.48781 Alpha virt. eigenvalues -- 2.51145 2.53134 2.53866 2.55698 2.56760 Alpha virt. eigenvalues -- 2.59691 2.60191 2.61533 2.62809 2.64679 Alpha virt. eigenvalues -- 2.67228 2.68895 2.70456 2.70849 2.72547 Alpha virt. eigenvalues -- 2.73903 2.74724 2.76223 2.79375 2.80929 Alpha virt. eigenvalues -- 2.81825 2.82868 2.84030 2.88913 2.90478 Alpha virt. eigenvalues -- 2.90901 2.91806 2.92344 2.97878 2.98289 Alpha virt. eigenvalues -- 3.01599 3.02227 3.06174 3.09420 3.20836 Alpha virt. eigenvalues -- 3.31336 3.39198 3.45895 3.60146 3.64856 Alpha virt. eigenvalues -- 3.67631 3.80395 3.81906 3.89537 3.94979 Alpha virt. eigenvalues -- 3.97785 3.99130 4.00727 4.04748 4.07322 Alpha virt. eigenvalues -- 4.13548 4.17137 4.18395 4.25138 4.27650 Alpha virt. eigenvalues -- 4.34167 4.40485 4.46160 4.56891 4.66160 Alpha virt. eigenvalues -- 4.72968 4.79408 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.869415 2 P 0.810782 3 O -0.301095 4 O -0.380080 5 O -0.519274 6 O -0.472976 7 O -0.517812 8 O -0.608801 9 O -0.613354 10 O -0.503292 11 O -0.544523 12 O -0.575258 13 O -0.532867 14 O -0.537577 15 N -0.502723 16 N -0.608440 17 C -0.060729 18 C 0.251585 19 C 0.100349 20 C 0.071813 21 C 0.102803 22 C 0.779017 23 C 0.609122 24 C 0.103438 25 C -0.227595 26 H 0.454227 27 H 0.432052 28 H 0.456203 29 H 0.393609 30 H 0.398013 31 H 0.352893 32 H 0.161391 33 H 0.181212 34 H 0.161630 35 H 0.151128 36 H 0.177952 37 H 0.153092 38 H 0.177948 39 H 0.156721 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.869415 2 P 0.810782 3 O -0.301095 4 O -0.380080 5 O -0.065047 6 O -0.040924 7 O -0.061609 8 O -0.215192 9 O -0.215340 10 O -0.503292 11 O -0.544523 12 O -0.575258 13 O -0.532867 14 O -0.537577 15 N -0.502723 16 N -0.255548 17 C 0.281875 18 C 0.413215 19 C 0.251476 20 C 0.249764 21 C 0.255895 22 C 0.779017 23 C 0.609122 24 C 0.281386 25 C -0.070874 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 11512.5683 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2189 Y= -0.3090 Z= -5.0172 Tot= 5.1724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.196900799 RMS 0.039325502 Step number 1 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00288 0.01001 0.01326 0.01341 Eigenvalues --- 0.01346 0.01990 0.02476 0.02513 0.02562 Eigenvalues --- 0.02610 0.02662 0.02664 0.02744 0.02807 Eigenvalues --- 0.02859 0.02986 0.03466 0.04168 0.04436 Eigenvalues --- 0.04898 0.04959 0.05023 0.05259 0.05265 Eigenvalues --- 0.05331 0.05337 0.05448 0.05487 0.05523 Eigenvalues --- 0.05633 0.06034 0.06147 0.06390 0.07904 Eigenvalues --- 0.09069 0.10748 0.11759 0.12541 0.13239 Eigenvalues --- 0.13527 0.14041 0.14719 0.15242 0.15301 Eigenvalues --- 0.15750 0.15947 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17008 0.19636 0.20122 0.22104 0.22377 Eigenvalues --- 0.22426 0.22618 0.22729 0.22763 0.23451 Eigenvalues --- 0.24577 0.24964 0.24992 0.24999 0.25000 Eigenvalues --- 0.25000 0.25756 0.26879 0.27736 0.27947 Eigenvalues --- 0.33617 0.33924 0.34223 0.34292 0.34300 Eigenvalues --- 0.34630 0.37840 0.38063 0.41325 0.41496 Eigenvalues --- 0.41546 0.48480 0.48606 0.48914 0.50871 Eigenvalues --- 0.51176 0.51357 0.54424 0.55856 0.57666 Eigenvalues --- 0.60928 0.61185 0.63473 0.76994 0.77152 Eigenvalues --- 0.77199 0.91440 0.93745 0.93749 0.93947 Eigenvalues --- 0.94149 0.97668 0.99030 0.99865 1.00130 Eigenvalues --- 1.003031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=1.514D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.121D+00. Angle between NR and scaled steps= 49.43 degrees. Angle between quadratic step and forces= 8.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04731468 RMS(Int)= 0.00033886 Iteration 2 RMS(Cart)= 0.00087227 RMS(Int)= 0.00006038 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00006038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74865 0.19690 0.00000 0.09557 0.09557 2.84423 R2 2.75976 0.13711 0.00000 0.06737 0.06737 2.82713 R3 2.73287 0.17152 0.00000 0.08178 0.08178 2.81465 R4 2.72287 0.07278 0.00000 0.03430 0.03430 2.75717 R5 2.74952 0.18564 0.00000 0.09019 0.09019 2.83971 R6 2.72218 0.19470 0.00000 0.09168 0.09168 2.81385 R7 2.72730 0.18194 0.00000 0.08618 0.08618 2.81348 R8 2.72393 0.06359 0.00000 0.03001 0.03001 2.75393 R9 2.52836 0.06940 0.00000 0.04088 0.04088 2.56925 R10 1.66162 0.11766 0.00000 0.06217 0.06217 1.72379 R11 1.66278 0.12166 0.00000 0.06435 0.06435 1.72713 R12 1.66189 0.11607 0.00000 0.06134 0.06134 1.72323 R13 2.69570 -0.00000 0.00000 -0.00000 -0.00000 2.69570 R14 1.85220 -0.00931 0.00000 -0.00570 -0.00570 1.84650 R15 2.69505 -0.00077 0.00000 -0.00050 -0.00050 2.69455 R16 1.85397 -0.01056 0.00000 -0.00647 -0.00647 1.84750 R17 2.71470 -0.00345 0.00000 -0.00241 -0.00241 2.71229 R18 2.70876 -0.00579 0.00000 -0.00388 -0.00388 2.70488 R19 2.31253 0.02220 0.00000 0.01079 0.01079 2.32332 R20 2.31078 0.03310 0.00000 0.01605 0.01605 2.32683 R21 2.69792 0.00808 0.00000 0.00526 0.00526 2.70318 R22 2.54011 0.05040 0.00000 0.02988 0.02988 2.56999 R23 2.54072 0.04712 0.00000 0.02715 0.02709 2.56781 R24 2.48457 0.07963 0.00000 0.04616 0.04620 2.53077 R25 2.47366 0.09256 0.00000 0.05316 0.05321 2.52688 R26 1.76914 0.08566 0.00000 0.04952 0.04952 1.81865 R27 2.92254 -0.01482 0.00000 -0.01059 -0.01059 2.91195 R28 2.06840 0.00368 0.00000 0.00251 0.00251 2.07092 R29 2.06827 0.00280 0.00000 0.00192 0.00192 2.07019 R30 2.93881 -0.00199 0.00000 -0.00134 -0.00134 2.93747 R31 2.07982 -0.00085 0.00000 -0.00058 -0.00058 2.07923 R32 2.91954 0.00071 0.00000 0.00049 0.00049 2.92003 R33 2.07458 0.00285 0.00000 0.00196 0.00196 2.07653 R34 2.92261 -0.00627 0.00000 -0.00431 -0.00432 2.91830 R35 2.06280 0.00092 0.00000 0.00063 0.00063 2.06343 R36 2.06955 0.00239 0.00000 0.00164 0.00164 2.07118 R37 2.57467 0.08258 0.00000 0.05030 0.05030 2.62498 R38 2.55181 0.01342 0.00000 0.00725 0.00720 2.55901 R39 1.88132 0.08094 0.00000 0.05041 0.05041 1.93173 R40 1.87998 0.07762 0.00000 0.04831 0.04831 1.92829 A1 1.94404 -0.02543 0.00000 -0.02014 -0.02039 1.92366 A2 1.92498 -0.00181 0.00000 -0.00229 -0.00268 1.92230 A3 1.87279 0.00713 0.00000 0.00614 0.00615 1.87894 A4 1.93643 -0.02405 0.00000 -0.01872 -0.01897 1.91746 A5 1.90933 0.01954 0.00000 0.01537 0.01548 1.92481 A6 1.87375 0.02808 0.00000 0.02239 0.02240 1.89615 A7 1.89032 -0.01380 0.00000 -0.01108 -0.01120 1.87912 A8 1.94585 -0.03573 0.00000 -0.02755 -0.02763 1.91822 A9 1.95991 0.00501 0.00000 0.00384 0.00394 1.96385 A10 1.88854 0.00725 0.00000 0.00499 0.00469 1.89323 A11 1.86706 0.01736 0.00000 0.01415 0.01404 1.88109 A12 1.90906 0.02182 0.00000 0.01713 0.01703 1.92610 A13 2.24896 0.04369 0.00000 0.03188 0.03188 2.28084 A14 2.24590 0.00239 0.00000 0.00174 0.00174 2.24764 A15 2.10735 0.00436 0.00000 0.00340 0.00340 2.11075 A16 2.10110 0.01294 0.00000 0.01011 0.01011 2.11121 A17 2.10151 -0.00226 0.00000 -0.00176 -0.00176 2.09975 A18 1.83335 0.00579 0.00000 0.00452 0.00452 1.83787 A19 1.83214 0.00654 0.00000 0.00511 0.00511 1.83725 A20 1.87724 -0.01291 0.00000 -0.00989 -0.00989 1.86735 A21 2.14658 -0.02098 0.00000 -0.01469 -0.01466 2.13192 A22 2.09086 -0.00262 0.00000 -0.00130 -0.00128 2.08959 A23 2.04462 0.02357 0.00000 0.01597 0.01592 2.06054 A24 2.12597 0.02059 0.00000 0.01718 0.01727 2.14324 A25 2.08340 -0.01407 0.00000 -0.01153 -0.01158 2.07182 A26 2.07378 -0.00652 0.00000 -0.00565 -0.00569 2.06809 A27 1.95798 -0.00488 0.00000 -0.00364 -0.00364 1.95434 A28 1.91593 0.00097 0.00000 0.00061 0.00061 1.91654 A29 1.92291 0.00275 0.00000 0.00220 0.00220 1.92511 A30 1.89253 -0.00056 0.00000 -0.00057 -0.00057 1.89196 A31 1.88021 0.00256 0.00000 0.00201 0.00201 1.88222 A32 1.89271 -0.00077 0.00000 -0.00056 -0.00056 1.89215 A33 1.91320 -0.00307 0.00000 -0.00227 -0.00226 1.91094 A34 1.82098 0.00831 0.00000 0.00635 0.00634 1.82732 A35 1.84340 0.00341 0.00000 0.00300 0.00298 1.84638 A36 2.10189 -0.00729 0.00000 -0.00568 -0.00569 2.09620 A37 1.93639 -0.00334 0.00000 -0.00305 -0.00305 1.93334 A38 1.82872 0.00397 0.00000 0.00328 0.00326 1.83197 A39 1.96483 -0.00904 0.00000 -0.00704 -0.00704 1.95779 A40 1.78990 0.00904 0.00000 0.00690 0.00690 1.79680 A41 1.90600 0.00049 0.00000 0.00048 0.00048 1.90649 A42 1.98835 -0.00159 0.00000 -0.00109 -0.00109 1.98726 A43 1.88719 0.00492 0.00000 0.00380 0.00380 1.89099 A44 1.92566 -0.00396 0.00000 -0.00315 -0.00315 1.92252 A45 1.97191 0.00074 0.00000 0.00034 0.00034 1.97225 A46 1.97768 -0.00386 0.00000 -0.00312 -0.00312 1.97457 A47 1.83283 0.00687 0.00000 0.00592 0.00592 1.83875 A48 1.81046 -0.00269 0.00000 -0.00209 -0.00209 1.80836 A49 1.97287 -0.00304 0.00000 -0.00251 -0.00251 1.97036 A50 1.90095 0.00164 0.00000 0.00116 0.00116 1.90211 A51 1.94359 0.00959 0.00000 0.00745 0.00744 1.95103 A52 2.00697 -0.00787 0.00000 -0.00634 -0.00633 2.00064 A53 1.86635 0.00366 0.00000 0.00328 0.00327 1.86961 A54 1.82812 -0.00481 0.00000 -0.00361 -0.00361 1.82451 A55 1.92169 -0.00183 0.00000 -0.00148 -0.00149 1.92020 A56 1.89674 0.00104 0.00000 0.00052 0.00052 1.89725 A57 2.18638 -0.01822 0.00000 -0.01364 -0.01366 2.17273 A58 1.98673 0.05136 0.00000 0.03712 0.03710 2.02383 A59 2.10975 -0.03309 0.00000 -0.02345 -0.02341 2.08634 A60 2.07252 0.01524 0.00000 0.01061 0.01058 2.08310 A61 2.11309 0.01768 0.00000 0.01239 0.01236 2.12544 A62 2.09756 -0.03292 0.00000 -0.02299 -0.02293 2.07463 A63 2.14131 0.00787 0.00000 0.00381 0.00372 2.14503 A64 2.12236 -0.01940 0.00000 -0.01398 -0.01393 2.10843 A65 2.01939 0.01154 0.00000 0.01018 0.01022 2.02962 A66 2.04290 0.01395 0.00000 0.00946 0.00942 2.05232 A67 2.12312 -0.00970 0.00000 -0.00686 -0.00684 2.11628 A68 2.11715 -0.00425 0.00000 -0.00260 -0.00258 2.11458 D1 -1.01950 0.01979 0.00000 0.01571 0.01562 -1.00388 D2 1.13869 -0.03033 0.00000 -0.02417 -0.02410 1.11459 D3 -3.10878 0.00625 0.00000 0.00480 0.00483 -3.10395 D4 2.92094 -0.01389 0.00000 -0.01143 -0.01117 2.90977 D5 0.76926 0.02395 0.00000 0.01940 0.01916 0.78842 D6 -1.29476 -0.00823 0.00000 -0.00640 -0.00642 -1.30119 D7 0.91686 0.02451 0.00000 0.01960 0.01956 0.93642 D8 3.07945 -0.02625 0.00000 -0.02098 -0.02087 3.05858 D9 -1.11827 0.00097 0.00000 0.00074 0.00066 -1.11761 D10 -3.10615 -0.01142 0.00000 -0.00930 -0.00912 -3.11527 D11 1.10111 0.00969 0.00000 0.00800 0.00783 1.10894 D12 -1.04832 0.00411 0.00000 0.00332 0.00331 -1.04501 D13 -1.04318 0.01861 0.00000 0.01463 0.01462 -1.02857 D14 1.06862 -0.02820 0.00000 -0.02208 -0.02215 1.04647 D15 3.12378 0.01040 0.00000 0.00813 0.00822 3.13199 D16 -3.03688 -0.00789 0.00000 -0.00626 -0.00617 -3.04305 D17 1.16932 0.02570 0.00000 0.02056 0.02060 1.18993 D18 -0.85873 -0.01074 0.00000 -0.00828 -0.00842 -0.86715 D19 -3.05243 -0.00247 0.00000 -0.00210 -0.00210 -3.05453 D20 1.12536 0.00079 0.00000 0.00060 0.00060 1.12595 D21 -0.95786 -0.00057 0.00000 -0.00046 -0.00046 -0.95831 D22 1.16406 0.00370 0.00000 0.00313 0.00313 1.16719 D23 -3.06636 -0.00198 0.00000 -0.00153 -0.00153 -3.06789 D24 -0.99370 0.00231 0.00000 0.00197 0.00196 -0.99173 D25 -1.01330 -0.00458 0.00000 -0.00375 -0.00377 -1.01707 D26 -3.08906 0.00008 0.00000 -0.00012 -0.00012 -3.08918 D27 1.08674 0.00108 0.00000 0.00085 0.00087 1.08761 D28 -2.94496 0.00306 0.00000 0.00239 0.00239 -2.94257 D29 -0.67177 -0.00224 0.00000 -0.00175 -0.00176 -0.67354 D30 1.25105 0.00668 0.00000 0.00548 0.00549 1.25654 D31 2.88472 0.00073 0.00000 0.00062 0.00061 2.88533 D32 0.74049 0.00170 0.00000 0.00130 0.00131 0.74179 D33 -1.30215 0.00145 0.00000 0.00121 0.00120 -1.30095 D34 1.23908 0.00177 0.00000 0.00133 0.00133 1.24041 D35 -0.87178 -0.00144 0.00000 -0.00110 -0.00110 -0.87288 D36 -3.01491 0.00212 0.00000 0.00184 0.00183 -3.01308 D37 -1.85018 0.00170 0.00000 0.00134 0.00134 -1.84884 D38 2.32214 -0.00150 0.00000 -0.00109 -0.00109 2.32105 D39 0.17901 0.00206 0.00000 0.00185 0.00184 0.18084 D40 -0.07331 0.00370 0.00000 0.00319 0.00318 -0.07013 D41 3.09727 0.00089 0.00000 0.00070 0.00070 3.09798 D42 3.01725 0.00307 0.00000 0.00272 0.00271 3.01996 D43 -0.09535 0.00026 0.00000 0.00023 0.00023 -0.09512 D44 3.12951 0.00049 0.00000 0.00038 0.00037 3.12988 D45 0.00492 -0.00056 0.00000 -0.00049 -0.00049 0.00443 D46 0.03724 0.00170 0.00000 0.00126 0.00126 0.03850 D47 -3.08735 0.00065 0.00000 0.00040 0.00040 -3.08695 D48 -3.01434 -0.00230 0.00000 -0.00201 -0.00202 -3.01636 D49 0.10138 -0.00072 0.00000 -0.00046 -0.00045 0.10092 D50 0.11848 -0.00294 0.00000 -0.00257 -0.00258 0.11589 D51 -3.04899 -0.00136 0.00000 -0.00103 -0.00101 -3.05001 D52 3.09132 -0.00000 0.00000 0.00004 0.00004 3.09136 D53 -0.04384 -0.00067 0.00000 -0.00049 -0.00049 -0.04433 D54 -0.04154 0.00067 0.00000 0.00063 0.00063 -0.04092 D55 3.10648 0.00000 0.00000 0.00010 0.00010 3.10658 D56 1.09555 0.00005 0.00000 0.00028 0.00027 1.09583 D57 3.12415 0.00430 0.00000 0.00350 0.00350 3.12765 D58 -1.01159 0.00177 0.00000 0.00153 0.00153 -1.01006 D59 -3.06876 -0.00224 0.00000 -0.00167 -0.00167 -3.07043 D60 -1.04016 0.00201 0.00000 0.00155 0.00156 -1.03861 D61 1.10729 -0.00051 0.00000 -0.00042 -0.00042 1.10687 D62 -1.02371 -0.00206 0.00000 -0.00155 -0.00155 -1.02526 D63 1.00489 0.00219 0.00000 0.00167 0.00168 1.00657 D64 -3.13085 -0.00034 0.00000 -0.00030 -0.00030 -3.13114 D65 2.46149 -0.00123 0.00000 -0.00118 -0.00117 2.46032 D66 0.31292 0.00487 0.00000 0.00384 0.00385 0.31677 D67 -1.74327 0.00607 0.00000 0.00498 0.00499 -1.73828 D68 -1.66615 -0.00319 0.00000 -0.00265 -0.00266 -1.66881 D69 2.46847 0.00292 0.00000 0.00236 0.00236 2.47083 D70 0.41228 0.00411 0.00000 0.00350 0.00350 0.41578 D71 0.52798 -0.00961 0.00000 -0.00811 -0.00812 0.51986 D72 -1.62059 -0.00351 0.00000 -0.00309 -0.00310 -1.62369 D73 2.60641 -0.00231 0.00000 -0.00195 -0.00196 2.60445 D74 -2.68159 0.00338 0.00000 0.00295 0.00296 -2.67863 D75 -0.50186 -0.00376 0.00000 -0.00279 -0.00280 -0.50466 D76 1.53448 -0.00603 0.00000 -0.00485 -0.00485 1.52963 D77 1.47329 0.00928 0.00000 0.00757 0.00757 1.48086 D78 -2.63017 0.00214 0.00000 0.00182 0.00182 -2.62835 D79 -0.59383 -0.00013 0.00000 -0.00024 -0.00024 -0.59407 D80 -0.65304 0.00696 0.00000 0.00575 0.00575 -0.64729 D81 1.52669 -0.00017 0.00000 0.00000 -0.00000 1.52669 D82 -2.72016 -0.00244 0.00000 -0.00205 -0.00206 -2.72221 D83 0.10854 0.00510 0.00000 0.00421 0.00421 0.11275 D84 -2.03054 0.00127 0.00000 0.00129 0.00128 -2.02925 D85 2.19919 0.00539 0.00000 0.00463 0.00463 2.20383 D86 2.25331 0.00201 0.00000 0.00145 0.00146 2.25477 D87 0.11423 -0.00182 0.00000 -0.00147 -0.00147 0.11276 D88 -1.93923 0.00230 0.00000 0.00188 0.00188 -1.93734 D89 -1.92439 -0.00220 0.00000 -0.00204 -0.00203 -1.92642 D90 2.21972 -0.00602 0.00000 -0.00495 -0.00496 2.21476 D91 0.16626 -0.00190 0.00000 -0.00161 -0.00161 0.16465 D92 3.13386 -0.00085 0.00000 -0.00065 -0.00065 3.13321 D93 -0.01220 -0.00007 0.00000 -0.00008 -0.00008 -0.01227 D94 -0.01431 -0.00017 0.00000 -0.00012 -0.00012 -0.01443 D95 3.12282 0.00060 0.00000 0.00045 0.00045 3.12327 D96 0.01624 0.00004 0.00000 -0.00010 -0.00010 0.01614 D97 -3.12090 -0.00072 0.00000 -0.00066 -0.00066 -3.12156 D98 -3.14143 0.00075 0.00000 0.00051 0.00051 -3.14092 D99 0.00462 -0.00000 0.00000 -0.00005 -0.00005 0.00456 Item Value Threshold Converged? Maximum Force 0.196901 0.002500 NO RMS Force 0.039326 0.001667 NO Maximum Displacement 0.216812 0.010000 NO RMS Displacement 0.047467 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.733522 0.000000 3 O 1.505099 1.502709 0.000000 4 O 1.496053 3.249802 2.461666 0.000000 5 O 1.489449 3.291651 2.455095 2.443526 0.000000 6 O 3.895082 1.489026 2.415233 4.543491 4.534637 7 O 3.283743 1.488831 2.449131 3.092500 4.021364 8 O 7.320922 8.347753 8.150218 5.850058 7.766448 9 O 5.747409 7.548800 6.894074 4.448868 6.199220 10 O 4.300055 4.889232 4.895857 2.919888 4.715393 11 O 1.459029 3.868630 2.392934 2.424942 2.395101 12 O 3.290351 1.457318 2.461595 3.900946 3.170070 13 O 6.549522 6.910094 7.194997 5.468935 6.308752 14 O 9.515011 8.616601 9.530350 8.527301 9.483829 15 N 6.503327 6.486033 6.880219 5.206976 6.764751 16 N 7.892081 7.542611 8.188550 6.828415 7.784709 17 C 2.575776 4.496695 3.775693 1.359588 3.022550 18 C 5.711089 6.175293 6.272043 4.287922 6.130797 19 C 3.870168 5.198992 4.778438 2.406436 4.426565 20 C 6.220103 7.231023 7.074687 4.790782 6.520056 21 C 5.147789 6.658729 6.213730 3.782080 5.456077 22 C 6.861978 6.862680 7.309642 5.702164 6.827856 23 C 8.500825 7.801310 8.600130 7.432178 8.545434 24 C 7.219109 6.768885 7.351442 5.961764 7.622494 25 C 8.188588 7.421716 8.198862 7.039818 8.474583 26 H 2.108912 3.519933 2.726178 3.297094 0.912188 27 H 4.188629 2.110179 2.709183 4.755605 5.057423 28 H 4.134655 2.101995 3.299212 3.864372 4.722939 29 H 8.001915 8.792678 8.740792 6.529252 8.407052 30 H 5.229444 7.296395 6.475382 4.078666 5.677105 31 H 8.351804 8.049371 8.696259 7.370851 8.081797 32 H 2.916607 5.235924 4.263088 2.014771 3.409082 33 H 2.864049 4.702154 4.108372 2.020421 2.737232 34 H 5.973208 6.349293 6.420680 4.514314 6.627710 35 H 4.109762 5.343305 4.864303 2.649071 4.973354 36 H 6.765700 7.763721 7.667749 5.423600 6.841581 37 H 5.164800 6.826389 6.353446 3.975321 5.174651 38 H 7.230089 6.741344 7.282214 5.944237 7.824285 39 H 8.827357 7.836918 8.701723 7.709546 9.199949 6 7 8 9 10 6 O 0.000000 7 O 2.416360 0.000000 8 O 9.585949 7.281383 0.000000 9 O 8.831201 6.872013 2.703009 0.000000 10 O 6.203688 3.899939 3.551673 3.569452 0.000000 11 O 4.718625 4.496420 7.927152 5.974918 5.326936 12 O 2.380366 2.418666 8.789135 8.061871 5.242508 13 O 8.276203 6.066680 4.217209 5.115373 3.075462 14 O 9.531286 7.478085 6.929892 8.777581 6.031043 15 N 7.670287 5.269379 3.402756 4.904253 2.340122 16 N 8.702288 6.483641 5.217942 6.787112 4.237447 17 C 5.856195 4.189686 4.882673 3.268304 2.467418 18 C 7.410957 5.027022 2.486794 3.564963 1.435282 19 C 6.511086 4.447435 3.450772 2.460958 1.431363 20 C 8.549277 6.250854 1.426503 2.500661 2.368222 21 C 8.014485 5.920842 2.480078 1.425893 2.329748 22 C 8.120807 5.813682 4.109751 5.468249 3.013040 23 C 8.800202 6.613549 5.776537 7.571122 4.841854 24 C 7.763934 5.404660 4.184493 5.928388 3.282049 25 C 8.327346 6.086319 5.335783 7.200075 4.448437 26 H 4.577726 4.508561 8.670256 7.067331 5.593627 27 H 0.913958 2.722140 9.692828 8.925405 6.456800 28 H 2.765538 0.911892 7.451028 7.350278 4.117403 29 H 10.008572 7.641249 0.977126 3.667021 3.965316 30 H 8.565284 6.794591 3.667489 0.977657 3.889025 31 H 9.235721 7.105797 5.833998 7.306722 4.909570 32 H 6.508979 5.064089 5.146654 3.006381 3.388022 33 H 6.148808 4.521014 5.161623 3.682565 2.692771 34 H 7.453806 5.098595 2.484358 3.690569 2.032265 35 H 6.502084 4.502912 3.537516 2.579775 2.071846 36 H 9.137148 6.845442 2.012959 3.145900 2.982665 37 H 8.254035 6.256663 3.231547 2.038280 2.812649 38 H 7.627372 5.303421 4.220914 5.927104 3.459757 39 H 8.595514 6.457272 6.059713 7.989706 5.242445 11 12 13 14 15 11 O 0.000000 12 O 4.550925 0.000000 13 O 7.706818 6.643872 0.000000 14 O 10.859370 8.324918 4.391441 0.000000 15 N 7.629759 6.635902 2.292292 3.967774 0.000000 16 N 9.173008 7.267064 2.178627 2.217714 2.332152 17 C 3.219556 4.929609 4.762879 8.326103 4.763817 18 C 6.663313 6.528454 2.825340 5.398180 1.430462 19 C 4.565874 5.712286 4.040712 7.403278 3.569866 20 C 6.970419 7.538250 3.034575 6.329831 2.587089 21 C 5.709119 7.021205 3.762969 7.520205 3.693139 22 C 8.065841 6.723445 1.229449 3.455550 1.359979 23 C 9.802834 7.624775 3.423387 1.231304 2.737153 24 C 8.366763 7.014591 3.484515 3.485551 1.358829 25 C 9.425819 7.499546 3.958082 2.290670 2.383113 26 H 2.730529 3.210241 7.040704 10.108372 7.582358 27 H 4.821585 3.239651 8.754846 9.953861 7.952143 28 H 5.392526 2.669531 5.971724 6.859515 5.083421 29 H 8.710484 9.175007 4.126667 6.320967 3.183786 30 H 5.278472 7.826118 5.626159 9.437491 5.556435 31 H 9.646226 7.618452 2.356816 2.410902 3.195665 32 H 3.042027 5.745333 5.599257 9.317479 5.637523 33 H 3.666183 4.803904 4.258420 8.073063 4.769488 34 H 6.813377 6.917760 3.894125 5.872535 2.091230 35 H 4.613537 6.104806 4.926590 7.888122 4.005331 36 H 7.581057 7.881366 2.445804 6.029971 2.745510 37 H 5.748114 6.987838 3.530781 7.677338 4.116625 38 H 8.289732 7.188995 4.346430 4.305363 2.077022 39 H 10.055197 7.982104 4.976809 2.572903 3.304802 16 17 18 19 20 16 N 0.000000 17 C 6.413250 0.000000 18 C 3.657918 3.691377 0.000000 19 C 5.520614 1.540939 2.304246 0.000000 20 C 4.387467 3.798020 1.554444 2.443447 0.000000 21 C 5.481597 2.586233 2.435367 1.545214 1.544297 22 C 1.339226 5.170851 2.442583 4.222487 3.122715 23 C 1.337165 7.181816 4.167374 6.199222 5.138939 24 C 2.662011 5.744334 2.412505 4.529003 3.698855 25 C 2.347557 6.890272 3.677094 5.776395 4.863585 26 H 8.471934 3.923068 7.009933 5.338718 7.411437 27 H 9.156263 6.097448 7.610687 6.677553 8.755642 28 H 6.089563 4.835349 5.083518 4.907910 6.432018 29 H 4.773698 5.627325 2.669955 4.164268 1.930132 30 H 7.409533 2.903393 4.202526 2.572594 3.304388 31 H 0.962389 6.904998 4.424506 6.132618 4.964399 32 H 7.354852 1.095881 4.437546 2.154437 4.250054 33 H 6.073549 1.095497 3.901615 2.146886 3.912369 34 H 4.419099 4.070801 1.100282 2.595011 2.123722 35 H 6.168290 2.155896 2.664141 1.098855 2.916392 36 H 3.976442 4.361520 2.220168 3.223303 1.091920 37 H 5.522101 2.666836 3.098263 2.179105 2.161412 38 H 3.683805 5.828307 2.617057 4.553609 3.945352 39 H 3.278608 7.669095 4.486941 6.546190 5.718250 21 22 23 24 25 21 C 0.000000 22 C 4.146681 0.000000 23 C 6.321995 2.349811 0.000000 24 C 4.838563 2.331206 2.346412 0.000000 25 C 6.056398 2.735231 1.389078 1.354169 0.000000 26 H 6.346624 7.582430 9.226460 8.413384 9.203387 27 H 8.213061 8.534440 9.188930 7.970251 8.590832 28 H 6.308440 5.586862 6.083356 5.049566 5.561848 29 H 3.289956 3.841279 5.229037 3.804309 4.812483 30 H 1.929538 6.073209 8.230997 6.601079 7.878172 31 H 5.989797 1.989436 1.985449 3.623902 3.215177 32 H 2.810149 6.072286 8.153373 6.635255 7.835790 33 H 2.786897 4.880335 6.985538 5.879183 6.908371 34 H 2.898295 3.347776 4.659161 2.506926 3.859231 35 H 2.182913 4.910107 6.670996 4.717946 6.033261 36 H 2.161980 2.794374 4.916689 3.971916 4.930593 37 H 1.096022 4.222943 6.535562 5.392264 6.493017 38 H 4.996363 3.267446 3.258208 1.022226 2.026050 39 H 6.909041 3.755187 2.107507 2.074807 1.020408 26 27 28 29 30 26 H 0.000000 27 H 5.151822 0.000000 28 H 5.182016 3.109979 0.000000 29 H 9.303960 10.134414 7.699145 0.000000 30 H 6.507080 8.655679 7.371666 4.628298 0.000000 31 H 8.717746 9.754959 6.715095 5.391123 7.900166 32 H 4.231226 6.673660 5.779971 5.998730 2.350179 33 H 3.599853 6.533742 5.082119 5.834027 3.362514 34 H 7.515546 7.523517 5.167510 2.681551 4.350674 35 H 5.868662 6.516899 4.999829 4.284411 2.691190 36 H 7.694903 9.430447 6.967816 2.192136 3.902367 37 H 6.015715 8.552213 6.651482 3.939068 2.256697 38 H 8.630649 7.717456 4.983088 3.907250 6.591170 39 H 9.910451 8.799044 5.855529 5.501598 8.672767 31 32 33 34 35 31 H 0.000000 32 H 7.830658 0.000000 33 H 6.429988 1.777485 0.000000 34 H 5.269374 4.710179 4.532559 0.000000 35 H 6.875846 2.486701 3.047932 2.476663 0.000000 36 H 4.380117 4.836061 4.207245 3.016911 3.889895 37 H 5.869215 2.862162 2.446347 3.795640 3.057865 38 H 4.645704 6.657936 6.145507 2.263008 4.499487 39 H 4.072412 8.611157 7.762463 4.478996 6.683315 36 37 38 39 36 H 0.000000 37 H 2.257400 0.000000 38 H 4.447976 5.714889 0.000000 39 H 5.861925 7.417322 2.335241 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.420294 0.730967 0.363924 2 15 0 3.320847 -1.907811 -0.342549 3 8 0 3.914108 -0.527922 -0.296886 4 8 0 2.055626 1.078789 -0.140928 5 8 0 3.382912 0.553415 1.842280 6 8 0 4.256022 -2.776576 -1.109291 7 8 0 2.014883 -1.874734 -1.056677 8 8 0 -3.392715 3.001373 -1.058770 9 8 0 -1.074920 4.228777 -0.404889 10 8 0 -0.832784 0.670217 -0.267030 11 8 0 4.364164 1.797165 0.045968 12 8 0 3.158878 -2.489912 0.983611 13 8 0 -2.905750 0.056433 1.920331 14 8 0 -5.093785 -3.511066 0.589837 15 7 0 -2.962089 -0.297430 -0.343783 16 7 0 -4.056129 -1.651245 1.208375 17 6 0 1.164980 1.975221 0.360709 18 6 0 -2.190639 0.855244 -0.693682 19 6 0 -0.178389 1.936964 -0.393206 20 6 0 -2.588523 2.254982 -0.147130 21 6 0 -1.231065 2.926599 0.154682 22 6 0 -3.289130 -0.585609 0.944449 23 6 0 -4.432126 -2.523914 0.267585 24 6 0 -3.338302 -1.175191 -1.310434 25 6 0 -4.057052 -2.292884 -1.049792 26 1 0 4.121301 0.275310 2.300022 27 1 0 4.479168 -2.579645 -1.973435 28 1 0 1.494795 -2.622541 -1.099567 29 1 0 -4.238850 2.515742 -1.113482 30 1 0 -0.164275 4.500249 -0.175015 31 1 0 -4.343584 -1.800847 2.114566 32 1 0 1.575372 2.988542 0.285106 33 1 0 0.963820 1.761225 1.416102 34 1 0 -2.147025 0.978697 -1.786146 35 1 0 0.015326 2.140094 -1.455607 36 1 0 -3.170946 2.201112 0.774916 37 1 0 -1.122293 3.026914 1.240670 38 1 0 -3.073501 -1.024498 -2.286199 39 1 0 -4.310540 -2.943106 -1.794230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2544846 0.1137346 0.0871284 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2873.2047210235 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.27523976 A.U. after 13 cycles Convg = 0.8021D-08 -V/T = 2.0056 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.118511026 RMS 0.024346809 Step number 2 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00288 0.01001 0.01326 0.01341 Eigenvalues --- 0.01346 0.01996 0.02475 0.02513 0.02564 Eigenvalues --- 0.02615 0.02662 0.02664 0.02744 0.02809 Eigenvalues --- 0.02859 0.02984 0.03493 0.04176 0.04469 Eigenvalues --- 0.04921 0.04975 0.05043 0.05260 0.05286 Eigenvalues --- 0.05331 0.05337 0.05448 0.05487 0.05523 Eigenvalues --- 0.05657 0.06034 0.06116 0.06356 0.07897 Eigenvalues --- 0.09032 0.10704 0.11737 0.12935 0.13523 Eigenvalues --- 0.13541 0.14028 0.14779 0.15186 0.15338 Eigenvalues --- 0.15552 0.15697 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16064 Eigenvalues --- 0.17036 0.19599 0.20104 0.22094 0.22369 Eigenvalues --- 0.22376 0.22501 0.22602 0.22652 0.23477 Eigenvalues --- 0.24584 0.24946 0.24968 0.24998 0.25000 Eigenvalues --- 0.25439 0.25733 0.26890 0.27736 0.27939 Eigenvalues --- 0.33617 0.33924 0.34223 0.34293 0.34301 Eigenvalues --- 0.34630 0.37823 0.38060 0.41316 0.41495 Eigenvalues --- 0.41544 0.48539 0.48906 0.49379 0.50927 Eigenvalues --- 0.51174 0.51356 0.54494 0.55888 0.57463 Eigenvalues --- 0.61008 0.62306 0.63480 0.77054 0.77177 Eigenvalues --- 0.79711 0.81252 0.91970 0.93840 0.93917 Eigenvalues --- 0.95645 0.96184 0.98401 0.99918 0.99960 Eigenvalues --- 1.008281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.64772 -1.64772 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.10787612 RMS(Int)= 0.00268142 Iteration 2 RMS(Cart)= 0.00680379 RMS(Int)= 0.00038365 Iteration 3 RMS(Cart)= 0.00002001 RMS(Int)= 0.00038353 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00038353 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84423 0.11851 0.04773 -0.00256 0.04517 2.88940 R2 2.82713 0.08620 0.03364 0.00139 0.03503 2.86216 R3 2.81465 0.10589 0.04084 0.00005 0.04089 2.85554 R4 2.75717 0.03738 0.01713 -0.00603 0.01110 2.76827 R5 2.83971 0.11289 0.04504 -0.00143 0.04361 2.88332 R6 2.81385 0.11571 0.04578 -0.00352 0.04226 2.85611 R7 2.81348 0.11126 0.04304 -0.00080 0.04224 2.85572 R8 2.75393 0.03308 0.01498 -0.00494 0.01004 2.76398 R9 2.56925 0.04835 0.02042 0.00756 0.02798 2.59723 R10 1.72379 0.06519 0.03105 -0.00778 0.02327 1.74705 R11 1.72713 0.06706 0.03213 -0.00842 0.02371 1.75084 R12 1.72323 0.06436 0.03063 -0.00762 0.02301 1.74624 R13 2.69570 -0.00061 -0.00000 -0.00119 -0.00119 2.69451 R14 1.84650 -0.00665 -0.00285 -0.00138 -0.00423 1.84227 R15 2.69455 -0.00153 -0.00025 -0.00202 -0.00227 2.69227 R16 1.84750 -0.00751 -0.00323 -0.00153 -0.00476 1.84274 R17 2.71229 -0.00282 -0.00120 -0.00324 -0.00446 2.70783 R18 2.70488 -0.00457 -0.00194 -0.00309 -0.00502 2.69986 R19 2.32332 0.00356 0.00539 -0.00868 -0.00330 2.32003 R20 2.32683 0.00946 0.00802 -0.00935 -0.00133 2.32549 R21 2.70318 0.00693 0.00263 0.00374 0.00637 2.70955 R22 2.56999 0.03427 0.01492 0.00451 0.01943 2.58942 R23 2.56781 0.02886 0.01353 -0.00021 0.01326 2.58107 R24 2.53077 0.04788 0.02307 -0.00179 0.02135 2.55212 R25 2.52688 0.05868 0.02657 0.00164 0.02828 2.55516 R26 1.81865 0.05162 0.02473 -0.00177 0.02296 1.84161 R27 2.91195 -0.01283 -0.00529 -0.01045 -0.01574 2.89621 R28 2.07092 0.00240 0.00125 0.00028 0.00153 2.07245 R29 2.07019 0.00162 0.00096 -0.00029 0.00067 2.07086 R30 2.93747 -0.00156 -0.00067 -0.00008 -0.00072 2.93675 R31 2.07923 -0.00060 -0.00029 -0.00017 -0.00046 2.07877 R32 2.92003 0.00060 0.00024 0.00078 0.00099 2.92103 R33 2.07653 0.00227 0.00098 0.00120 0.00217 2.07871 R34 2.91830 -0.00439 -0.00216 0.00138 -0.00077 2.91753 R35 2.06343 0.00044 0.00031 -0.00029 0.00002 2.06345 R36 2.07118 0.00191 0.00082 0.00100 0.00182 2.07300 R37 2.62498 0.05408 0.02512 0.00446 0.02958 2.65456 R38 2.55901 0.00481 0.00360 -0.00499 -0.00146 2.55755 R39 1.93173 0.05233 0.02518 0.00371 0.02888 1.96061 R40 1.92829 0.05037 0.02412 0.00386 0.02799 1.95628 A1 1.92366 -0.02126 -0.01018 -0.03191 -0.04396 1.87969 A2 1.92230 -0.00486 -0.00134 -0.02398 -0.02762 1.89467 A3 1.87894 0.00644 0.00307 0.01720 0.02068 1.89962 A4 1.91746 -0.02128 -0.00947 -0.03199 -0.04341 1.87405 A5 1.92481 0.01827 0.00773 0.03432 0.04256 1.96738 A6 1.89615 0.02402 0.01119 0.03847 0.04992 1.94608 A7 1.87912 -0.01321 -0.00559 -0.02681 -0.03346 1.84565 A8 1.91822 -0.02971 -0.01380 -0.03652 -0.05110 1.86712 A9 1.96385 0.00648 0.00197 0.01747 0.01999 1.98384 A10 1.89323 0.00342 0.00234 -0.00982 -0.00922 1.88402 A11 1.88109 0.01404 0.00701 0.02292 0.02972 1.91081 A12 1.92610 0.01907 0.00851 0.03154 0.03999 1.96609 A13 2.28084 0.02603 0.01592 -0.00344 0.01248 2.29331 A14 2.24764 -0.00440 0.00087 -0.01887 -0.01801 2.22964 A15 2.11075 -0.00236 0.00170 -0.02541 -0.02371 2.08704 A16 2.11121 0.00432 0.00505 -0.01862 -0.01358 2.09763 A17 2.09975 -0.00798 -0.00088 -0.03300 -0.03388 2.06586 A18 1.83787 0.00493 0.00226 0.00669 0.00895 1.84682 A19 1.83725 0.00582 0.00255 0.00883 0.01138 1.84863 A20 1.86735 -0.01039 -0.00494 -0.00516 -0.01020 1.85715 A21 2.13192 -0.01529 -0.00732 -0.00751 -0.01481 2.11711 A22 2.08959 -0.00115 -0.00064 0.00132 0.00070 2.09028 A23 2.06054 0.01641 0.00795 0.00579 0.01367 2.07420 A24 2.14324 0.01831 0.00863 0.01891 0.02769 2.17093 A25 2.07182 -0.01228 -0.00578 -0.01341 -0.01928 2.05254 A26 2.06809 -0.00603 -0.00284 -0.00554 -0.00846 2.05963 A27 1.95434 -0.00518 -0.00182 -0.00903 -0.01087 1.94347 A28 1.91654 0.00048 0.00030 -0.00818 -0.00792 1.90861 A29 1.92511 0.00199 0.00110 0.00175 0.00290 1.92801 A30 1.89196 0.00031 -0.00028 0.00105 0.00068 1.89264 A31 1.88222 0.00324 0.00101 0.01163 0.01264 1.89486 A32 1.89215 -0.00071 -0.00028 0.00345 0.00313 1.89529 A33 1.91094 -0.00218 -0.00113 -0.00125 -0.00220 1.90874 A34 1.82732 0.00676 0.00317 0.01428 0.01742 1.84474 A35 1.84638 0.00326 0.00149 0.02380 0.02508 1.87146 A36 2.09620 -0.00614 -0.00284 -0.01156 -0.01453 2.08167 A37 1.93334 -0.00348 -0.00152 -0.02256 -0.02416 1.90919 A38 1.83197 0.00345 0.00163 0.00391 0.00499 1.83697 A39 1.95779 -0.00732 -0.00351 -0.01258 -0.01604 1.94175 A40 1.79680 0.00741 0.00344 0.00977 0.01314 1.80994 A41 1.90649 0.00048 0.00024 0.00893 0.00923 1.91572 A42 1.98726 -0.00155 -0.00054 -0.00404 -0.00459 1.98267 A43 1.89099 0.00438 0.00190 0.00708 0.00896 1.89995 A44 1.92252 -0.00351 -0.00157 -0.00897 -0.01052 1.91199 A45 1.97225 0.00026 0.00017 -0.01032 -0.01041 1.96184 A46 1.97457 -0.00344 -0.00156 -0.01411 -0.01577 1.95880 A47 1.83875 0.00656 0.00296 0.03368 0.03675 1.87550 A48 1.80836 -0.00224 -0.00105 -0.00396 -0.00516 1.80321 A49 1.97036 -0.00280 -0.00125 -0.00851 -0.00970 1.96065 A50 1.90211 0.00130 0.00058 0.00164 0.00216 1.90427 A51 1.95103 0.00811 0.00371 0.00795 0.01155 1.96257 A52 2.00064 -0.00690 -0.00316 -0.01949 -0.02258 1.97806 A53 1.86961 0.00360 0.00163 0.02148 0.02303 1.89264 A54 1.82451 -0.00404 -0.00180 -0.00232 -0.00410 1.82040 A55 1.92020 -0.00165 -0.00074 -0.00309 -0.00405 1.91615 A56 1.89725 0.00063 0.00026 -0.00551 -0.00521 1.89204 A57 2.17273 -0.01131 -0.00682 0.00038 -0.00657 2.16616 A58 2.02383 0.03626 0.01853 0.01456 0.03296 2.05680 A59 2.08634 -0.02490 -0.01169 -0.01443 -0.02611 2.06023 A60 2.08310 0.00997 0.00528 0.00223 0.00747 2.09057 A61 2.12544 0.01504 0.00617 0.01367 0.01980 2.14524 A62 2.07463 -0.02500 -0.01145 -0.01588 -0.02726 2.04737 A63 2.14503 0.00428 0.00186 -0.00199 -0.00025 2.14478 A64 2.10843 -0.01618 -0.00696 -0.02123 -0.02813 2.08030 A65 2.02962 0.01191 0.00511 0.02328 0.02844 2.05806 A66 2.05232 0.01090 0.00470 0.00764 0.01229 2.06461 A67 2.11628 -0.00833 -0.00341 -0.00978 -0.01317 2.10311 A68 2.11458 -0.00257 -0.00129 0.00214 0.00088 2.11546 D1 -1.00388 0.01758 0.00780 0.02655 0.03338 -0.97050 D2 1.11459 -0.02612 -0.01203 -0.05003 -0.06117 1.05343 D3 -3.10395 0.00385 0.00241 -0.00706 -0.00457 -3.10852 D4 2.90977 -0.01292 -0.00558 -0.03164 -0.03574 2.87403 D5 0.78842 0.02087 0.00957 0.03996 0.04819 0.83661 D6 -1.30119 -0.00684 -0.00321 -0.00892 -0.01227 -1.31346 D7 0.93642 0.02063 0.00977 0.03340 0.04230 0.97871 D8 3.05858 -0.02293 -0.01042 -0.04287 -0.05230 3.00628 D9 -1.11761 0.00142 0.00033 0.00360 0.00382 -1.11379 D10 -3.11527 -0.01029 -0.00455 -0.02182 -0.02531 -3.14058 D11 1.10894 0.00968 0.00391 0.02566 0.02851 1.13745 D12 -1.04501 0.00229 0.00165 -0.00062 0.00103 -1.04398 D13 -1.02857 0.01668 0.00730 0.03005 0.03694 -0.99162 D14 1.04647 -0.02411 -0.01106 -0.03367 -0.04458 1.00189 D15 3.13199 0.00847 0.00410 0.01143 0.01580 -3.13539 D16 -3.04305 -0.00843 -0.00308 -0.01739 -0.01972 -3.06277 D17 1.18993 0.02226 0.01029 0.04123 0.05125 1.24118 D18 -0.86715 -0.00772 -0.00420 0.00122 -0.00346 -0.87061 D19 -3.05453 -0.00230 -0.00105 -0.01522 -0.01623 -3.07077 D20 1.12595 0.00038 0.00030 -0.00508 -0.00483 1.12113 D21 -0.95831 -0.00028 -0.00023 -0.00529 -0.00551 -0.96382 D22 1.16719 0.00343 0.00156 0.03843 0.03993 1.20712 D23 -3.06789 -0.00168 -0.00077 0.01623 0.01559 -3.05230 D24 -0.99173 0.00221 0.00098 0.03202 0.03294 -0.95879 D25 -1.01707 -0.00421 -0.00188 -0.03315 -0.03518 -1.05225 D26 -3.08918 -0.00007 -0.00006 -0.02223 -0.02236 -3.11154 D27 1.08761 0.00091 0.00043 -0.01834 -0.01768 1.06993 D28 -2.94257 0.00246 0.00119 0.02739 0.02853 -2.91404 D29 -0.67354 -0.00192 -0.00088 0.02201 0.02099 -0.65255 D30 1.25654 0.00588 0.00274 0.04127 0.04416 1.30070 D31 2.88533 0.00035 0.00031 -0.01894 -0.01861 2.86673 D32 0.74179 0.00145 0.00065 -0.01350 -0.01269 0.72910 D33 -1.30095 0.00149 0.00060 -0.01209 -0.01151 -1.31246 D34 1.24041 0.00120 0.00067 -0.00152 -0.00076 1.23965 D35 -0.87288 -0.00154 -0.00055 -0.01136 -0.01180 -0.88468 D36 -3.01308 0.00185 0.00091 0.01359 0.01435 -2.99873 D37 -1.84884 0.00133 0.00067 0.00740 0.00813 -1.84072 D38 2.32105 -0.00141 -0.00054 -0.00244 -0.00291 2.31814 D39 0.18084 0.00197 0.00092 0.02251 0.02324 0.20409 D40 -0.07013 0.00332 0.00159 0.03233 0.03374 -0.03639 D41 3.09798 0.00084 0.00035 0.00779 0.00820 3.10618 D42 3.01996 0.00271 0.00135 0.02343 0.02457 3.04453 D43 -0.09512 0.00024 0.00011 -0.00111 -0.00097 -0.09609 D44 3.12988 0.00032 0.00018 -0.00315 -0.00313 3.12675 D45 0.00443 -0.00060 -0.00024 -0.00867 -0.00894 -0.00451 D46 0.03850 0.00136 0.00063 0.00580 0.00638 0.04488 D47 -3.08695 0.00044 0.00020 0.00028 0.00057 -3.08638 D48 -3.01636 -0.00216 -0.00101 -0.02358 -0.02483 -3.04119 D49 0.10092 -0.00051 -0.00023 -0.00125 -0.00144 0.09949 D50 0.11589 -0.00280 -0.00129 -0.02855 -0.03003 0.08586 D51 -3.05001 -0.00115 -0.00051 -0.00622 -0.00663 -3.05664 D52 3.09136 0.00006 0.00002 0.00460 0.00461 3.09597 D53 -0.04433 -0.00051 -0.00024 0.00011 -0.00017 -0.04450 D54 -0.04092 0.00073 0.00031 0.00960 0.00988 -0.03104 D55 3.10658 0.00016 0.00005 0.00511 0.00510 3.11168 D56 1.09583 0.00043 0.00014 0.09634 0.09645 1.19228 D57 3.12765 0.00381 0.00175 0.09740 0.09914 -3.05639 D58 -1.01006 0.00148 0.00076 0.08834 0.08908 -0.92098 D59 -3.07043 -0.00206 -0.00083 0.08109 0.08025 -2.99018 D60 -1.03861 0.00133 0.00078 0.08215 0.08294 -0.95567 D61 1.10687 -0.00101 -0.00021 0.07309 0.07288 1.17974 D62 -1.02526 -0.00098 -0.00077 0.09200 0.09124 -0.93401 D63 1.00657 0.00240 0.00084 0.09306 0.09393 1.10050 D64 -3.13114 0.00007 -0.00015 0.08400 0.08387 -3.04727 D65 2.46032 -0.00147 -0.00058 -0.04528 -0.04581 2.41451 D66 0.31677 0.00407 0.00192 -0.01961 -0.01771 0.29907 D67 -1.73828 0.00526 0.00249 -0.01495 -0.01247 -1.75075 D68 -1.66881 -0.00282 -0.00133 -0.04264 -0.04395 -1.71276 D69 2.47083 0.00273 0.00118 -0.01696 -0.01585 2.45499 D70 0.41578 0.00391 0.00175 -0.01231 -0.01061 0.40517 D71 0.51986 -0.00903 -0.00405 -0.07862 -0.08272 0.43714 D72 -1.62369 -0.00348 -0.00155 -0.05295 -0.05462 -1.67831 D73 2.60445 -0.00230 -0.00098 -0.04829 -0.04939 2.55506 D74 -2.67863 0.00342 0.00148 0.01664 0.01814 -2.66049 D75 -0.50466 -0.00295 -0.00140 -0.00414 -0.00556 -0.51021 D76 1.52963 -0.00516 -0.00242 -0.01326 -0.01567 1.51396 D77 1.48086 0.00829 0.00378 0.02773 0.03156 1.51242 D78 -2.62835 0.00192 0.00091 0.00695 0.00787 -2.62049 D79 -0.59407 -0.00029 -0.00012 -0.00216 -0.00224 -0.59631 D80 -0.64729 0.00631 0.00287 0.02810 0.03096 -0.61632 D81 1.52669 -0.00005 -0.00000 0.00732 0.00727 1.53396 D82 -2.72221 -0.00226 -0.00103 -0.00179 -0.00284 -2.72505 D83 0.11275 0.00465 0.00210 0.03340 0.03548 0.14823 D84 -2.02925 0.00151 0.00064 0.03683 0.03731 -1.99195 D85 2.20383 0.00521 0.00231 0.04418 0.04646 2.25029 D86 2.25477 0.00155 0.00073 0.01021 0.01096 2.26573 D87 0.11276 -0.00159 -0.00073 0.01363 0.01279 0.12555 D88 -1.93734 0.00210 0.00094 0.02098 0.02195 -1.91540 D89 -1.92642 -0.00228 -0.00102 -0.00104 -0.00203 -1.92846 D90 2.21476 -0.00543 -0.00248 0.00239 -0.00021 2.21455 D91 0.16465 -0.00173 -0.00081 0.00974 0.00895 0.17360 D92 3.13321 -0.00069 -0.00032 -0.00193 -0.00227 3.13094 D93 -0.01227 -0.00010 -0.00004 -0.00085 -0.00092 -0.01319 D94 -0.01443 -0.00013 -0.00006 0.00263 0.00262 -0.01182 D95 3.12327 0.00046 0.00023 0.00370 0.00397 3.12724 D96 0.01614 -0.00015 -0.00005 -0.00590 -0.00596 0.01019 D97 -3.12156 -0.00073 -0.00033 -0.00695 -0.00729 -3.12885 D98 -3.14092 0.00049 0.00025 -0.00099 -0.00070 3.14157 D99 0.00456 -0.00009 -0.00003 -0.00204 -0.00203 0.00253 Item Value Threshold Converged? Maximum Force 0.118511 0.002500 NO RMS Force 0.024347 0.001667 NO Maximum Displacement 0.517725 0.010000 NO RMS Displacement 0.111098 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.784116 0.000000 3 O 1.529003 1.525788 0.000000 4 O 1.514591 3.242941 2.457616 0.000000 5 O 1.511088 3.294507 2.468159 2.438097 0.000000 6 O 3.931131 1.511391 2.421591 4.532528 4.559610 7 O 3.298739 1.511183 2.440958 3.029701 4.006929 8 O 7.296079 8.274304 8.096175 5.806566 7.723926 9 O 5.743776 7.509935 6.867058 4.434489 6.224315 10 O 4.337936 4.882765 4.916620 2.942640 4.655425 11 O 1.464905 3.933244 2.435243 2.480721 2.460091 12 O 3.365164 1.462634 2.501780 3.910940 3.189910 13 O 6.606034 7.046168 7.290660 5.499418 6.260432 14 O 9.616916 8.755832 9.663301 8.600875 9.410329 15 N 6.558228 6.522694 6.934533 5.239231 6.695855 16 N 7.962685 7.662409 8.289982 6.872951 7.706983 17 C 2.594556 4.489287 3.783270 1.374394 3.006893 18 C 5.739854 6.159587 6.283747 4.296892 6.071045 19 C 3.880683 5.163245 4.766358 2.402449 4.394233 20 C 6.246778 7.230547 7.086663 4.799683 6.503561 21 C 5.157844 6.649749 6.211142 3.780255 5.452823 22 C 6.916611 6.958360 7.389575 5.733835 6.750994 23 C 8.595702 7.915255 8.716221 7.500935 8.475345 24 C 7.280418 6.780988 7.402931 5.999090 7.542636 25 C 8.261328 7.469651 8.275125 7.085682 8.387386 26 H 2.125382 3.513036 2.732938 3.300626 0.924500 27 H 4.186198 2.133276 2.688691 4.712283 5.059279 28 H 4.163735 2.112925 3.300917 3.809036 4.716759 29 H 8.007953 8.756962 8.722417 6.513992 8.380470 30 H 5.244502 7.289503 6.472927 4.088860 5.742076 31 H 8.423948 8.199760 8.811579 7.418073 8.005665 32 H 2.920681 5.239598 4.276313 2.022574 3.409951 33 H 2.879907 4.684882 4.107542 2.035468 2.704337 34 H 6.019675 6.300500 6.428654 4.541460 6.589850 35 H 4.090838 5.249831 4.807858 2.610585 4.928215 36 H 6.811949 7.806517 7.710205 5.450669 6.842672 37 H 5.190531 6.858890 6.379025 3.991295 5.192820 38 H 7.264837 6.694822 7.293180 5.953565 7.728703 39 H 8.913926 7.877904 8.784995 7.768649 9.120859 6 7 8 9 10 6 O 0.000000 7 O 2.444480 0.000000 8 O 9.500700 7.150068 0.000000 9 O 8.770682 6.749485 2.654836 0.000000 10 O 6.217906 3.879546 3.540365 3.577269 0.000000 11 O 4.759100 4.511700 7.925343 5.994621 5.400357 12 O 2.428595 2.474923 8.731883 8.060042 5.202404 13 O 8.459005 6.251608 4.203710 5.037231 3.067303 14 O 9.756645 7.721067 6.971220 8.772184 6.049650 15 N 7.745606 5.335566 3.405999 4.884814 2.339126 16 N 8.889288 6.685188 5.240153 6.753642 4.233455 17 C 5.853755 4.127892 4.845156 3.286057 2.444917 18 C 7.413488 4.994099 2.477381 3.551577 1.432924 19 C 6.477588 4.352841 3.417482 2.469978 1.428704 20 C 8.552716 6.212626 1.425874 2.481091 2.381860 21 C 8.001442 5.857588 2.466264 1.424689 2.340239 22 C 8.268936 5.969493 4.122740 5.424757 3.006302 23 C 8.986198 6.816936 5.817073 7.570260 4.861103 24 C 7.819795 5.452183 4.189807 5.924084 3.283374 25 C 8.436640 6.201928 5.346590 7.189597 4.448354 26 H 4.596253 4.499428 8.640946 7.113486 5.537370 27 H 0.926506 2.726783 9.572768 8.812752 6.467689 28 H 2.794332 0.924071 7.299723 7.218321 4.073593 29 H 9.967300 7.560565 0.974888 3.615571 3.976646 30 H 8.532888 6.698978 3.620195 0.975138 3.920116 31 H 9.460157 7.346037 5.867735 7.269876 4.909873 32 H 6.513368 4.999887 5.092330 3.004285 3.367776 33 H 6.144857 4.475063 5.167874 3.769086 2.639050 34 H 7.411519 5.000150 2.454869 3.711971 2.048657 35 H 6.399549 4.320924 3.485875 2.573245 2.077014 36 H 9.190922 6.866681 2.039523 3.130526 2.995987 37 H 8.287978 6.247925 3.233524 2.054711 2.813670 38 H 7.614049 5.263637 4.193917 5.906731 3.442124 39 H 8.697771 6.565504 6.078484 7.996774 5.256258 11 12 13 14 15 11 O 0.000000 12 O 4.636134 0.000000 13 O 7.742691 6.768025 0.000000 14 O 10.976193 8.363598 4.440527 0.000000 15 N 7.710709 6.614668 2.296029 3.991950 0.000000 16 N 9.245779 7.323425 2.209095 2.235067 2.332715 17 C 3.285800 4.927748 4.685797 8.303087 4.730586 18 C 6.726248 6.481291 2.811752 5.425733 1.433833 19 C 4.620086 5.676487 3.991332 7.412182 3.558824 20 C 7.015449 7.540946 2.992650 6.340696 2.578752 21 C 5.736618 7.031780 3.694140 7.520893 3.680215 22 C 8.122958 6.770619 1.227705 3.491808 1.370263 23 C 9.916125 7.645620 3.472343 1.230598 2.762345 24 C 8.470602 6.941136 3.503014 3.510014 1.365844 25 C 9.535229 7.445214 3.986946 2.316516 2.388441 26 H 2.794435 3.213926 6.994067 10.013980 7.509903 27 H 4.818840 3.290549 8.927066 10.228898 8.041895 28 H 5.421507 2.717732 6.186320 7.119679 5.131221 29 H 8.734784 9.147577 4.150617 6.392306 3.214883 30 H 5.309920 7.864624 5.557790 9.447677 5.554787 31 H 9.708233 7.715468 2.387297 2.430063 3.205313 32 H 3.101959 5.758429 5.466571 9.277186 5.595167 33 H 3.721426 4.790669 4.155650 7.979545 4.695124 34 H 6.916961 6.831631 3.875442 5.879151 2.076818 35 H 4.659214 6.015565 4.892597 7.925873 4.014831 36 H 7.630752 7.932025 2.389240 6.013977 2.718830 37 H 5.773908 7.048010 3.430343 7.644153 4.081894 38 H 8.380526 7.059971 4.359025 4.358866 2.079495 39 H 10.188074 7.906958 5.021039 2.602667 3.324861 16 17 18 19 20 16 N 0.000000 17 C 6.360336 0.000000 18 C 3.661108 3.662856 0.000000 19 C 5.499687 1.532611 2.291500 0.000000 20 C 4.377134 3.782858 1.554063 2.439657 0.000000 21 C 5.455019 2.575842 2.429801 1.545740 1.543889 22 C 1.350526 5.109278 2.444384 4.192628 3.104812 23 C 1.352132 7.161896 4.195919 6.209749 5.152976 24 C 2.666557 5.725679 2.421949 4.531158 3.698014 25 C 2.354607 6.865347 3.685102 5.775030 4.859267 26 H 8.382943 3.922661 6.953728 5.318545 7.405586 27 H 9.364996 6.066272 7.610206 6.619353 8.732810 28 H 6.312916 4.771342 5.023319 4.799616 6.379728 29 H 4.831174 5.603910 2.683560 4.147547 1.934219 30 H 7.388551 2.956969 4.206466 2.607972 3.294450 31 H 0.974540 6.845488 4.434282 6.110647 4.958567 32 H 7.272542 1.096692 4.405722 2.148249 4.207751 33 H 5.966739 1.095853 3.856114 2.149270 3.923726 34 H 4.404650 4.089039 1.100038 2.624723 2.127098 35 H 6.170348 2.156110 2.664164 1.100004 2.909702 36 H 3.945156 4.346927 2.212982 3.221176 1.091932 37 H 5.464558 2.653885 3.080309 2.177325 2.157889 38 H 3.704053 5.800546 2.605831 4.539520 3.926420 39 H 3.299530 7.664196 4.508568 6.562501 5.727543 21 22 23 24 25 21 C 0.000000 22 C 4.108741 0.000000 23 C 6.327042 2.390554 0.000000 24 C 4.839467 2.355608 2.367954 0.000000 25 C 6.051095 2.762983 1.404732 1.353397 0.000000 26 H 6.358511 7.500552 9.139359 8.324124 9.101236 27 H 8.162105 8.692126 9.416301 8.061514 8.748688 28 H 6.239011 5.756844 6.293491 5.057960 5.654929 29 H 3.281958 3.891699 5.299323 3.831566 4.847916 30 H 1.934607 6.041550 8.246274 6.617211 7.887626 31 H 5.960423 1.998312 2.003888 3.640711 3.235468 32 H 2.762168 5.979628 8.119113 6.623729 7.813053 33 H 2.829080 4.773586 6.900462 5.805771 6.818913 34 H 2.925977 3.340256 4.665422 2.491751 3.842789 35 H 2.176518 4.903374 6.708216 4.744974 6.059168 36 H 2.163225 2.754334 4.905230 3.949926 4.902566 37 H 1.096985 4.153112 6.509300 5.370709 6.461468 38 H 4.982809 3.293571 3.303528 1.037509 2.054991 39 H 6.921185 3.797837 2.126278 2.086916 1.035218 26 27 28 29 30 26 H 0.000000 27 H 5.153802 0.000000 28 H 5.181070 3.125500 0.000000 29 H 9.288338 10.064423 7.597551 0.000000 30 H 6.594993 8.564486 7.272337 4.580184 0.000000 31 H 8.629016 9.996962 6.991600 5.462552 7.871517 32 H 4.252693 6.643544 5.715256 5.953335 2.380224 33 H 3.579249 6.504805 5.035625 5.844716 3.491136 34 H 7.480379 7.482323 5.015097 2.653560 4.394995 35 H 5.836183 6.387745 4.797554 4.251618 2.709045 36 H 7.706301 9.456457 6.984991 2.217924 3.892608 37 H 6.049627 8.544743 6.646174 3.941711 2.276666 38 H 8.527420 7.741419 4.881446 3.898804 6.593042 39 H 9.813137 8.962581 5.927657 5.540138 8.701762 31 32 33 34 35 31 H 0.000000 32 H 7.730256 0.000000 33 H 6.317417 1.780438 0.000000 34 H 5.264663 4.747463 4.527532 0.000000 35 H 6.877146 2.517141 3.052952 2.523933 0.000000 36 H 4.353846 4.778399 4.222417 3.005395 3.884865 37 H 5.804529 2.786358 2.500699 3.809944 3.052710 38 H 4.678217 6.649950 6.067528 2.221348 4.507571 39 H 4.105713 8.616836 7.688545 4.474205 6.727509 36 37 38 39 36 H 0.000000 37 H 2.254869 0.000000 38 H 4.415316 5.685296 0.000000 39 H 5.847189 7.404131 2.375750 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.449428 0.736414 0.467548 2 15 0 3.345500 -1.908834 -0.394523 3 8 0 3.955041 -0.518041 -0.245579 4 8 0 2.077834 1.060224 -0.087305 5 8 0 3.279224 0.419619 1.935218 6 8 0 4.335831 -2.705277 -1.212583 7 8 0 2.084593 -1.752699 -1.212697 8 8 0 -3.282075 2.971864 -1.241952 9 8 0 -1.043137 4.184586 -0.490540 10 8 0 -0.827563 0.622067 -0.247965 11 8 0 4.413780 1.819483 0.260341 12 8 0 3.109495 -2.586002 0.880249 13 8 0 -2.977008 0.193412 1.897842 14 8 0 -5.207154 -3.447428 0.677593 15 7 0 -2.975338 -0.299467 -0.344660 16 7 0 -4.134115 -1.567318 1.233740 17 6 0 1.134227 1.907291 0.442831 18 6 0 -2.165636 0.822862 -0.719679 19 6 0 -0.162114 1.880010 -0.374269 20 6 0 -2.570665 2.245281 -0.242408 21 6 0 -1.217576 2.902355 0.105442 22 6 0 -3.335521 -0.513158 0.960034 23 6 0 -4.515347 -2.492836 0.324708 24 6 0 -3.340716 -1.217281 -1.287870 25 6 0 -4.088791 -2.308014 -1.000872 26 1 0 3.996981 0.093093 2.417822 27 1 0 4.596250 -2.405624 -2.049723 28 1 0 1.552484 -2.496434 -1.345456 29 1 0 -4.145993 2.528488 -1.328381 30 1 0 -0.153555 4.483743 -0.225882 31 1 0 -4.445433 -1.671708 2.151297 32 1 0 1.523975 2.932389 0.440945 33 1 0 0.901800 1.623774 1.475540 34 1 0 -2.117931 0.888409 -1.816726 35 1 0 0.079438 2.068584 -1.430726 36 1 0 -3.196356 2.220372 0.652135 37 1 0 -1.157151 3.014993 1.194954 38 1 0 -3.028814 -1.086531 -2.268710 39 1 0 -4.341487 -2.993284 -1.734511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2559897 0.1115575 0.0868292 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2861.5791562952 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.33715930 A.U. after 13 cycles Convg = 0.6412D-08 -V/T = 2.0060 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.089409658 RMS 0.018105795 Step number 3 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00287 0.00977 0.01326 0.01336 Eigenvalues --- 0.01345 0.02001 0.02472 0.02512 0.02570 Eigenvalues --- 0.02627 0.02660 0.02664 0.02743 0.02809 Eigenvalues --- 0.02856 0.02993 0.03568 0.04218 0.04616 Eigenvalues --- 0.04994 0.05073 0.05113 0.05260 0.05325 Eigenvalues --- 0.05331 0.05384 0.05448 0.05479 0.05522 Eigenvalues --- 0.05808 0.05992 0.06036 0.06255 0.07849 Eigenvalues --- 0.08872 0.10534 0.11710 0.13455 0.13989 Eigenvalues --- 0.14046 0.14260 0.14757 0.14945 0.15239 Eigenvalues --- 0.15424 0.15447 0.15784 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16197 Eigenvalues --- 0.17170 0.19609 0.20011 0.22071 0.22106 Eigenvalues --- 0.22240 0.22320 0.22361 0.22384 0.23407 Eigenvalues --- 0.24582 0.24815 0.24958 0.25000 0.25087 Eigenvalues --- 0.25468 0.25713 0.26972 0.27731 0.27927 Eigenvalues --- 0.33617 0.33927 0.34223 0.34292 0.34302 Eigenvalues --- 0.34630 0.37834 0.38096 0.41151 0.41473 Eigenvalues --- 0.41524 0.48541 0.48895 0.49366 0.50760 Eigenvalues --- 0.51186 0.51359 0.53723 0.55812 0.56599 Eigenvalues --- 0.60978 0.61904 0.63141 0.71831 0.77090 Eigenvalues --- 0.77177 0.80689 0.91935 0.93841 0.93904 Eigenvalues --- 0.95603 0.96115 0.98379 0.99905 0.99970 Eigenvalues --- 1.023921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.728 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.63319 -2.63319 Cosine: 0.728 > 0.500 Length: 1.370 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.10905954 RMS(Int)= 0.00318640 Iteration 2 RMS(Cart)= 0.00581748 RMS(Int)= 0.00082698 Iteration 3 RMS(Cart)= 0.00002079 RMS(Int)= 0.00082690 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00082690 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88940 0.08941 0.05509 0.01198 0.06706 2.95646 R2 2.86216 0.06594 0.04272 0.01076 0.05348 2.91565 R3 2.85554 0.08107 0.04987 0.01267 0.06254 2.91808 R4 2.76827 0.02177 0.01354 -0.00755 0.00599 2.77426 R5 2.88332 0.08595 0.05319 0.01291 0.06610 2.94942 R6 2.85611 0.08643 0.05154 0.00973 0.06127 2.91739 R7 2.85572 0.08533 0.05151 0.01338 0.06489 2.92061 R8 2.76398 0.01990 0.01225 -0.00560 0.00665 2.77063 R9 2.59723 0.03797 0.03412 0.01163 0.04575 2.64298 R10 1.74705 0.04931 0.02837 0.00711 0.03548 1.78253 R11 1.75084 0.04949 0.02892 0.00460 0.03352 1.78436 R12 1.74624 0.04896 0.02807 0.00763 0.03569 1.78193 R13 2.69451 -0.00237 -0.00145 -0.00796 -0.00941 2.68510 R14 1.84227 -0.00457 -0.00516 0.00037 -0.00479 1.83748 R15 2.69227 -0.00358 -0.00277 -0.01032 -0.01310 2.67917 R16 1.84274 -0.00494 -0.00580 0.00113 -0.00467 1.83807 R17 2.70783 -0.00372 -0.00544 -0.00578 -0.01134 2.69649 R18 2.69986 -0.00251 -0.00613 0.00332 -0.00247 2.69739 R19 2.32003 0.00052 -0.00402 -0.00417 -0.00819 2.31183 R20 2.32549 0.00348 -0.00163 -0.00626 -0.00789 2.31761 R21 2.70955 0.00756 0.00777 0.01105 0.01882 2.72837 R22 2.58942 0.02594 0.02370 0.00548 0.02918 2.61860 R23 2.58107 0.02082 0.01617 0.00111 0.01717 2.59824 R24 2.55212 0.03396 0.02604 0.00024 0.02640 2.57852 R25 2.55516 0.04398 0.03449 0.00682 0.04142 2.59658 R26 1.84161 0.03800 0.02800 0.00399 0.03199 1.87360 R27 2.89621 -0.00937 -0.01919 -0.00200 -0.02120 2.87502 R28 2.07245 0.00190 0.00187 0.00093 0.00280 2.07524 R29 2.07086 0.00076 0.00082 -0.00202 -0.00120 2.06966 R30 2.93675 -0.00022 -0.00088 0.00637 0.00522 2.94197 R31 2.07877 -0.00047 -0.00056 -0.00022 -0.00078 2.07799 R32 2.92103 0.00038 0.00121 -0.00190 -0.00053 2.92050 R33 2.07871 0.00130 0.00265 -0.00150 0.00115 2.07986 R34 2.91753 -0.00154 -0.00094 0.00781 0.00678 2.92431 R35 2.06345 -0.00003 0.00003 -0.00175 -0.00172 2.06173 R36 2.07300 0.00142 0.00222 0.00036 0.00258 2.07558 R37 2.65456 0.03979 0.03608 0.00483 0.04090 2.69546 R38 2.55755 0.00259 -0.00178 -0.00306 -0.00495 2.55260 R39 1.96061 0.03770 0.03522 0.00198 0.03720 1.99781 R40 1.95628 0.03655 0.03413 0.00283 0.03696 1.99324 A1 1.87969 -0.01509 -0.05361 0.01287 -0.04453 1.83516 A2 1.89467 -0.00378 -0.03369 0.01052 -0.02775 1.86692 A3 1.89962 0.00442 0.02522 -0.00381 0.02216 1.92178 A4 1.87405 -0.01607 -0.05293 0.00247 -0.05423 1.81983 A5 1.96738 0.01283 0.05191 -0.00592 0.04698 2.01435 A6 1.94608 0.01597 0.06088 -0.01448 0.04697 1.99305 A7 1.84565 -0.00927 -0.04081 0.00770 -0.03535 1.81030 A8 1.86712 -0.02056 -0.06232 0.01073 -0.05330 1.81381 A9 1.98384 0.00543 0.02437 0.00615 0.03154 2.01538 A10 1.88402 0.00131 -0.01124 -0.00136 -0.01603 1.86799 A11 1.91081 0.00874 0.03624 -0.01236 0.02367 1.93448 A12 1.96609 0.01252 0.04877 -0.00977 0.03910 2.00518 A13 2.29331 0.02127 0.01521 0.01604 0.03125 2.32456 A14 2.22964 -0.00492 -0.02196 -0.01413 -0.03608 2.19355 A15 2.08704 -0.00188 -0.02892 -0.00527 -0.03418 2.05286 A16 2.09763 0.00115 -0.01656 -0.02368 -0.04024 2.05739 A17 2.06586 -0.00650 -0.04132 -0.01192 -0.05324 2.01263 A18 1.84682 0.00353 0.01091 0.00030 0.01121 1.85803 A19 1.84863 0.00417 0.01387 0.00050 0.01438 1.86300 A20 1.85715 -0.00592 -0.01244 0.02015 0.00648 1.86363 A21 2.11711 -0.01091 -0.01806 -0.00059 -0.01869 2.09842 A22 2.09028 -0.00055 0.00085 0.00149 0.00224 2.09253 A23 2.07420 0.01142 0.01667 -0.00180 0.01462 2.08882 A24 2.17093 0.01308 0.03376 0.00117 0.03515 2.20607 A25 2.05254 -0.00873 -0.02351 -0.00022 -0.02386 2.02868 A26 2.05963 -0.00435 -0.01032 -0.00101 -0.01146 2.04817 A27 1.94347 -0.00378 -0.01326 -0.00125 -0.01454 1.92892 A28 1.90861 0.00081 -0.00966 0.01428 0.00459 1.91321 A29 1.92801 0.00120 0.00353 -0.01125 -0.00768 1.92033 A30 1.89264 0.00039 0.00083 0.00784 0.00855 1.90119 A31 1.89486 0.00194 0.01541 -0.00935 0.00596 1.90082 A32 1.89529 -0.00051 0.00382 -0.00004 0.00368 1.89897 A33 1.90874 -0.00132 -0.00268 -0.00198 -0.00372 1.90501 A34 1.84474 0.00452 0.02124 0.00191 0.02199 1.86673 A35 1.87146 0.00194 0.03058 -0.00755 0.02276 1.89422 A36 2.08167 -0.00427 -0.01772 0.00161 -0.01580 2.06587 A37 1.90919 -0.00208 -0.02946 0.00983 -0.02005 1.88914 A38 1.83697 0.00205 0.00609 -0.00530 -0.00044 1.83653 A39 1.94175 -0.00447 -0.01956 0.00540 -0.01395 1.92780 A40 1.80994 0.00464 0.01602 -0.00688 0.00854 1.81848 A41 1.91572 0.00022 0.01126 -0.00077 0.01077 1.92649 A42 1.98267 -0.00104 -0.00560 0.00019 -0.00515 1.97751 A43 1.89995 0.00282 0.01093 -0.00240 0.00841 1.90836 A44 1.91199 -0.00220 -0.01283 0.00443 -0.00837 1.90363 A45 1.96184 0.00007 -0.01270 -0.00167 -0.01464 1.94720 A46 1.95880 -0.00197 -0.01923 0.00433 -0.01465 1.94414 A47 1.87550 0.00420 0.04482 -0.01478 0.02998 1.90548 A48 1.80321 -0.00176 -0.00629 0.00381 -0.00407 1.79913 A49 1.96065 -0.00183 -0.01183 0.00324 -0.00793 1.95273 A50 1.90427 0.00096 0.00264 0.00646 0.00930 1.91357 A51 1.96257 0.00516 0.01408 -0.00462 0.00967 1.97224 A52 1.97806 -0.00416 -0.02754 0.00803 -0.01918 1.95888 A53 1.89264 0.00227 0.02808 -0.00722 0.02057 1.91321 A54 1.82040 -0.00279 -0.00500 -0.00087 -0.00670 1.81371 A55 1.91615 -0.00109 -0.00494 0.00043 -0.00487 1.91128 A56 1.89204 0.00032 -0.00635 0.00485 -0.00116 1.89089 A57 2.16616 -0.00748 -0.00801 0.00458 -0.00363 2.16253 A58 2.05680 0.02522 0.04020 -0.00501 0.03500 2.09180 A59 2.06023 -0.01775 -0.03184 0.00039 -0.03149 2.02874 A60 2.09057 0.00694 0.00911 -0.00149 0.00756 2.09813 A61 2.14524 0.01107 0.02414 0.00310 0.02718 2.17242 A62 2.04737 -0.01802 -0.03324 -0.00162 -0.03474 2.01263 A63 2.14478 0.00363 -0.00030 0.00433 0.00382 2.14860 A64 2.08030 -0.01205 -0.03430 -0.00541 -0.03962 2.04068 A65 2.05806 0.00842 0.03468 0.00106 0.03583 2.09389 A66 2.06461 0.00765 0.01499 -0.00070 0.01418 2.07879 A67 2.10311 -0.00605 -0.01606 -0.00185 -0.01786 2.08526 A68 2.11546 -0.00160 0.00107 0.00253 0.00365 2.11911 D1 -0.97050 0.01097 0.04071 -0.02257 0.01603 -0.95447 D2 1.05343 -0.01785 -0.07459 -0.00740 -0.08002 0.97341 D3 -3.10852 0.00196 -0.00558 -0.02094 -0.02640 -3.13492 D4 2.87403 -0.00752 -0.04359 0.00934 -0.03104 2.84300 D5 0.83661 0.01287 0.05876 -0.01081 0.04495 0.88155 D6 -1.31346 -0.00428 -0.01496 0.00958 -0.00560 -1.31905 D7 0.97871 0.01358 0.05158 -0.00551 0.04394 1.02266 D8 3.00628 -0.01455 -0.06378 0.01630 -0.04513 2.96116 D9 -1.11379 0.00075 0.00465 0.00127 0.00570 -1.10810 D10 -3.14058 -0.00619 -0.03087 0.00529 -0.02330 3.11930 D11 1.13745 0.00595 0.03477 -0.00163 0.03085 1.16830 D12 -1.04398 0.00155 0.00125 -0.00127 0.00000 -1.04398 D13 -0.99162 0.01146 0.04505 0.00047 0.04449 -0.94713 D14 1.00189 -0.01596 -0.05437 0.01586 -0.03784 0.96405 D15 -3.13539 0.00561 0.01927 -0.00459 0.01504 -3.12035 D16 -3.06277 -0.00484 -0.02405 0.01660 -0.00577 -3.06855 D17 1.24118 0.01520 0.06250 0.00315 0.06473 1.30591 D18 -0.87061 -0.00451 -0.00422 0.02570 0.02072 -0.84989 D19 -3.07077 -0.00136 -0.01980 0.00399 -0.01581 -3.08657 D20 1.12113 0.00001 -0.00589 -0.01428 -0.02024 1.10089 D21 -0.96382 -0.00061 -0.00672 -0.01627 -0.02292 -0.98674 D22 1.20712 0.00265 0.04869 0.03445 0.08346 1.29057 D23 -3.05230 -0.00082 0.01901 0.04102 0.05978 -2.99252 D24 -0.95879 0.00193 0.04017 0.04194 0.08205 -0.87674 D25 -1.05225 -0.00316 -0.04290 -0.02654 -0.07001 -1.12225 D26 -3.11154 -0.00031 -0.02727 -0.02773 -0.05482 3.11682 D27 1.06993 0.00037 -0.02156 -0.03396 -0.05514 1.01478 D28 -2.91404 0.00195 0.03479 0.04687 0.08172 -2.83232 D29 -0.65255 -0.00113 0.02560 0.04889 0.07469 -0.57785 D30 1.30070 0.00404 0.05385 0.04052 0.09479 1.39548 D31 2.86673 0.00018 -0.02269 -0.01157 -0.03430 2.83243 D32 0.72910 0.00097 -0.01548 -0.01045 -0.02588 0.70323 D33 -1.31246 0.00098 -0.01404 -0.01160 -0.02574 -1.33820 D34 1.23965 0.00058 -0.00093 -0.02841 -0.02940 1.21025 D35 -0.88468 -0.00123 -0.01439 -0.03053 -0.04431 -0.92899 D36 -2.99873 0.00097 0.01751 -0.03300 -0.01563 -3.01436 D37 -1.84072 0.00084 0.00991 -0.01123 -0.00165 -1.84237 D38 2.31814 -0.00096 -0.00355 -0.01335 -0.01656 2.30158 D39 0.20409 0.00123 0.02834 -0.01582 0.01211 0.21620 D40 -0.03639 0.00195 0.04114 -0.01276 0.02822 -0.00818 D41 3.10618 0.00114 0.01000 0.03411 0.04389 -3.13312 D42 3.04453 0.00129 0.02996 -0.02967 0.00011 3.04463 D43 -0.09609 0.00048 -0.00119 0.01719 0.01578 -0.08031 D44 3.12675 -0.00014 -0.00381 -0.01879 -0.02319 3.10356 D45 -0.00451 -0.00069 -0.01090 -0.01722 -0.02833 -0.03283 D46 0.04488 0.00089 0.00778 -0.00207 0.00556 0.05044 D47 -3.08638 0.00033 0.00070 -0.00050 0.00043 -3.08595 D48 -3.04119 -0.00147 -0.03028 0.01994 -0.01063 -3.05182 D49 0.09949 -0.00072 -0.00175 -0.02394 -0.02564 0.07384 D50 0.08586 -0.00196 -0.03662 0.01495 -0.02174 0.06412 D51 -3.05664 -0.00122 -0.00809 -0.02893 -0.03676 -3.09340 D52 3.09597 0.00014 0.00562 0.00597 0.01181 3.10778 D53 -0.04450 -0.00017 -0.00021 0.01421 0.01420 -0.03030 D54 -0.03104 0.00066 0.01205 0.01098 0.02312 -0.00791 D55 3.11168 0.00035 0.00622 0.01921 0.02551 3.13719 D56 1.19228 -0.00015 0.11762 -0.09456 0.02319 1.21547 D57 -3.05639 0.00202 0.12090 -0.09950 0.02128 -3.03512 D58 -0.92098 0.00054 0.10863 -0.09543 0.01315 -0.90783 D59 -2.99018 -0.00122 0.09786 -0.07258 0.02539 -2.96479 D60 -0.95567 0.00095 0.10114 -0.07752 0.02347 -0.93220 D61 1.17974 -0.00053 0.08887 -0.07345 0.01535 1.19509 D62 -0.93401 -0.00053 0.11127 -0.07346 0.03801 -0.89600 D63 1.10050 0.00163 0.11455 -0.07840 0.03609 1.13659 D64 -3.04727 0.00016 0.10228 -0.07433 0.02797 -3.01931 D65 2.41451 -0.00105 -0.05586 -0.06110 -0.11713 2.29738 D66 0.29907 0.00237 -0.02159 -0.06782 -0.08973 0.20933 D67 -1.75075 0.00315 -0.01521 -0.07924 -0.09456 -1.84531 D68 -1.71276 -0.00198 -0.05360 -0.06099 -0.11468 -1.82744 D69 2.45499 0.00145 -0.01932 -0.06771 -0.08728 2.36770 D70 0.40517 0.00222 -0.01294 -0.07913 -0.09211 0.31305 D71 0.43714 -0.00598 -0.10088 -0.05120 -0.15208 0.28505 D72 -1.67831 -0.00255 -0.06661 -0.05792 -0.12468 -1.80299 D73 2.55506 -0.00178 -0.06023 -0.06935 -0.12951 2.42555 D74 -2.66049 0.00243 0.02212 -0.03324 -0.01109 -2.67158 D75 -0.51021 -0.00154 -0.00678 -0.02664 -0.03348 -0.54369 D76 1.51396 -0.00313 -0.01911 -0.02128 -0.04048 1.47349 D77 1.51242 0.00541 0.03848 -0.03542 0.00316 1.51558 D78 -2.62049 0.00144 0.00959 -0.02882 -0.01923 -2.63972 D79 -0.59631 -0.00015 -0.00274 -0.02347 -0.02623 -0.62254 D80 -0.61632 0.00411 0.03776 -0.03571 0.00197 -0.61435 D81 1.53396 0.00014 0.00887 -0.02911 -0.02042 1.51354 D82 -2.72505 -0.00146 -0.00346 -0.02376 -0.02742 -2.75247 D83 0.14823 0.00320 0.04327 0.05325 0.09649 0.24473 D84 -1.99195 0.00113 0.04549 0.05490 0.09993 -1.89201 D85 2.25029 0.00364 0.05666 0.05264 0.10936 2.35965 D86 2.26573 0.00116 0.01337 0.05590 0.06914 2.33488 D87 0.12555 -0.00091 0.01560 0.05755 0.07258 0.19814 D88 -1.91540 0.00160 0.02676 0.05528 0.08201 -1.83339 D89 -1.92846 -0.00144 -0.00248 0.06472 0.06213 -1.86633 D90 2.21455 -0.00352 -0.00025 0.06637 0.06557 2.28012 D91 0.17360 -0.00101 0.01092 0.06410 0.07499 0.24859 D92 3.13094 -0.00036 -0.00277 0.01039 0.00783 3.13877 D93 -0.01319 -0.00005 -0.00112 0.00289 0.00186 -0.01133 D94 -0.01182 -0.00004 0.00319 0.00187 0.00532 -0.00650 D95 3.12724 0.00027 0.00484 -0.00562 -0.00066 3.12658 D96 0.01019 -0.00022 -0.00727 -0.00764 -0.01503 -0.00485 D97 -3.12885 -0.00052 -0.00889 -0.00009 -0.00890 -3.13775 D98 3.14157 0.00021 -0.00085 -0.00923 -0.01017 3.13139 D99 0.00253 -0.00009 -0.00248 -0.00168 -0.00404 -0.00151 Item Value Threshold Converged? Maximum Force 0.089410 0.002500 NO RMS Force 0.018106 0.001667 NO Maximum Displacement 0.473616 0.010000 NO RMS Displacement 0.111293 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.868086 0.000000 3 O 1.564492 1.560765 0.000000 4 O 1.542893 3.281746 2.467713 0.000000 5 O 1.544182 3.330507 2.498422 2.437096 0.000000 6 O 3.994668 1.543814 2.441830 4.561869 4.623619 7 O 3.351312 1.545523 2.446534 3.020102 4.024075 8 O 7.235045 8.204740 8.013252 5.719823 7.624274 9 O 5.748782 7.547781 6.883426 4.436523 6.191800 10 O 4.352770 4.892734 4.912823 2.930520 4.575889 11 O 1.468075 4.021986 2.486413 2.545566 2.529390 12 O 3.489399 1.466152 2.560062 3.985192 3.267842 13 O 6.498110 7.028794 7.211679 5.390064 6.022571 14 O 9.574390 8.729301 9.626268 8.563093 9.165249 15 N 6.566234 6.535775 6.937860 5.227531 6.561333 16 N 7.881745 7.622556 8.220523 6.794460 7.449817 17 C 2.617999 4.538788 3.809112 1.398604 2.978483 18 C 5.753796 6.163125 6.281947 4.285857 5.980138 19 C 3.896938 5.194571 4.777659 2.400506 4.346725 20 C 6.269167 7.257718 7.098356 4.800627 6.457682 21 C 5.168384 6.682928 6.223237 3.782592 5.404982 22 C 6.853924 6.949720 7.342919 5.665085 6.533858 23 C 8.576014 7.903980 8.697504 7.479535 8.265499 24 C 7.321377 6.796070 7.430794 6.017162 7.422687 25 C 8.276870 7.468432 8.283334 7.083860 8.223140 26 H 2.150543 3.529213 2.752874 3.312291 0.943277 27 H 4.180788 2.153667 2.658245 4.674486 5.074692 28 H 4.233519 2.127001 3.316568 3.817698 4.739455 29 H 7.994102 8.743449 8.691239 6.472006 8.317778 30 H 5.289219 7.384568 6.543112 4.143744 5.751733 31 H 8.297608 8.134516 8.704491 7.308978 7.695721 32 H 2.929321 5.298736 4.309729 2.047796 3.393039 33 H 2.890577 4.704415 4.109130 2.050545 2.644976 34 H 6.088713 6.313354 6.465259 4.582289 6.552284 35 H 4.107323 5.283680 4.822707 2.601139 4.895566 36 H 6.885597 7.889384 7.774524 5.501236 6.850648 37 H 5.204943 6.890230 6.393478 4.004540 5.144201 38 H 7.322375 6.710944 7.332841 5.977484 7.637452 39 H 8.965710 7.893607 8.824125 7.799816 8.987720 6 7 8 9 10 6 O 0.000000 7 O 2.483832 0.000000 8 O 9.426728 7.033506 0.000000 9 O 8.804699 6.737934 2.622052 0.000000 10 O 6.252384 3.882338 3.497384 3.583004 0.000000 11 O 4.813611 4.564775 7.898994 6.042656 5.447673 12 O 2.478561 2.538806 8.693479 8.119306 5.217612 13 O 8.501291 6.297492 4.266797 4.891665 3.033279 14 O 9.834834 7.816108 7.108616 8.768742 6.056324 15 N 7.815599 5.386805 3.443537 4.877505 2.339281 16 N 8.935288 6.742171 5.351258 6.695500 4.209986 17 C 5.905315 4.141537 4.775976 3.278919 2.422797 18 C 7.447030 4.991240 2.463507 3.565299 1.426922 19 C 6.514653 4.348186 3.345896 2.472006 1.427398 20 C 8.592469 6.212229 1.420896 2.462754 2.399065 21 C 8.041231 5.858192 2.453079 1.417758 2.346819 22 C 8.330636 6.031806 4.200039 5.347012 2.986881 23 C 9.067823 6.908179 5.945657 7.579350 4.876131 24 C 7.902367 5.512562 4.227736 5.964902 3.293154 25 C 8.521609 6.276404 5.411405 7.212913 4.449241 26 H 4.646670 4.515555 8.560160 7.103138 5.469188 27 H 0.944242 2.723496 9.435819 8.780604 6.460760 28 H 2.830309 0.942958 7.194106 7.220648 4.087972 29 H 9.956140 7.509237 0.972354 3.565993 3.984728 30 H 8.623328 6.744161 3.587234 0.972666 3.957523 31 H 9.484734 7.395234 6.012021 7.192972 4.883869 32 H 6.567964 5.014634 5.029941 2.998205 3.354193 33 H 6.178419 4.480628 5.140988 3.783814 2.602323 34 H 7.445620 4.979772 2.405798 3.812747 2.059764 35 H 6.429559 4.298579 3.366401 2.571666 2.083986 36 H 9.290398 6.927278 2.056134 3.093435 3.049521 37 H 8.331665 6.255422 3.257171 2.064489 2.797494 38 H 7.689542 5.298135 4.160891 5.949968 3.433357 39 H 8.802245 6.656512 6.149046 8.057227 5.278718 11 12 13 14 15 11 O 0.000000 12 O 4.755687 0.000000 13 O 7.629481 6.757140 0.000000 14 O 10.954386 8.236238 4.493241 0.000000 15 N 7.750599 6.589403 2.303913 4.022068 0.000000 16 N 9.178048 7.227883 2.240589 2.255702 2.335351 17 C 3.351234 5.004348 4.510452 8.218253 4.682795 18 C 6.779336 6.474229 2.804662 5.465241 1.443791 19 C 4.677005 5.724982 3.883121 7.406821 3.553439 20 C 7.069113 7.585771 2.986170 6.378424 2.577597 21 C 5.783648 7.085781 3.557725 7.492901 3.653631 22 C 8.072634 6.731933 1.223370 3.535710 1.385705 23 C 9.921728 7.546959 3.530432 1.226424 2.797178 24 C 8.556074 6.884289 3.525457 3.537881 1.374930 25 C 9.589924 7.352908 4.021215 2.349226 2.396628 26 H 2.857478 3.262046 6.758276 9.735499 7.375161 27 H 4.803585 3.338500 8.935456 10.346989 8.101485 28 H 5.492436 2.753541 6.282687 7.242454 5.194848 29 H 8.745749 9.161586 4.301769 6.616347 3.314892 30 H 5.396508 7.977962 5.380269 9.429454 5.557525 31 H 9.584704 7.596330 2.418608 2.453315 3.221508 32 H 3.162622 5.843383 5.257768 9.187734 5.552153 33 H 3.769896 4.841795 3.943387 7.808879 4.598553 34 H 7.046044 6.818091 3.865939 5.904569 2.070638 35 H 4.722762 6.062361 4.818806 7.990614 4.056222 36 H 7.724200 8.040786 2.426063 6.010520 2.685316 37 H 5.825132 7.102160 3.199167 7.507775 3.983808 38 H 8.491829 7.005129 4.371907 4.424514 2.079515 39 H 10.286174 7.814581 5.075141 2.641186 3.352744 16 17 18 19 20 16 N 0.000000 17 C 6.231934 0.000000 18 C 3.671978 3.637330 0.000000 19 C 5.447393 1.521394 2.291172 0.000000 20 C 4.393551 3.773135 1.556826 2.435904 0.000000 21 C 5.384410 2.561911 2.430854 1.545461 1.547478 22 C 1.364494 4.984927 2.453430 4.132877 3.105984 23 C 1.374052 7.096788 4.240151 6.216014 5.194838 24 C 2.671697 5.713401 2.440009 4.560842 3.702240 25 C 2.366153 6.826207 3.701262 5.788268 4.865516 26 H 8.107719 3.914405 6.872031 5.289319 7.375646 27 H 9.416950 6.054846 7.611737 6.599229 8.718586 28 H 6.407341 4.799488 5.025540 4.808726 6.389823 29 H 5.036191 5.567559 2.713967 4.113811 1.935779 30 H 7.309004 2.993205 4.240896 2.653407 3.286555 31 H 0.991467 6.683740 4.455296 6.042087 4.991107 32 H 7.131948 1.098172 4.391979 2.145849 4.195029 33 H 5.769985 1.095219 3.810063 2.143381 3.933609 34 H 4.403422 4.134195 1.099624 2.692015 2.128857 35 H 6.173680 2.152936 2.687183 1.100615 2.888827 36 H 3.944453 4.377194 2.209109 3.246443 1.091021 37 H 5.293180 2.644720 3.041281 2.174521 2.161173 38 H 3.728282 5.801276 2.591906 4.565931 3.894866 39 H 3.329053 7.661331 4.542635 6.607609 5.749023 21 22 23 24 25 21 C 0.000000 22 C 4.022398 0.000000 23 C 6.311885 2.444378 0.000000 24 C 4.846176 2.386931 2.394485 0.000000 25 C 6.040128 2.800421 1.426377 1.350779 0.000000 26 H 6.329492 7.278675 8.904983 8.196897 8.920538 27 H 8.141634 8.740725 9.525683 8.158719 8.865160 28 H 6.253789 5.857076 6.407172 5.113233 5.733249 29 H 3.273275 4.056693 5.510439 3.919640 4.975947 30 H 1.936648 5.948265 8.246885 6.678301 7.922350 31 H 5.877625 2.010199 2.030481 3.663092 3.264984 32 H 2.744324 5.840919 8.053217 6.628425 7.786253 33 H 2.835391 4.593617 6.756192 5.727737 6.703555 34 H 2.992612 3.344118 4.692551 2.489277 3.838496 35 H 2.170548 4.893005 6.779707 4.836715 6.140258 36 H 2.172538 2.744827 4.906261 3.902272 4.856216 37 H 1.098350 3.972308 6.392869 5.300972 6.361957 38 H 4.985912 3.324816 3.360573 1.057193 2.090227 39 H 6.940760 3.854950 2.151218 2.102964 1.054775 26 27 28 29 30 26 H 0.000000 27 H 5.167864 0.000000 28 H 5.199251 3.142213 0.000000 29 H 9.243010 9.994435 7.557823 0.000000 30 H 6.626389 8.587660 7.331672 4.533307 0.000000 31 H 8.293290 10.027103 7.088670 5.709626 7.756366 32 H 4.257575 6.631070 5.745756 5.911549 2.412718 33 H 3.538446 6.481185 5.054096 5.844838 3.535064 34 H 7.450481 7.492780 4.974489 2.612390 4.532978 35 H 5.822675 6.359143 4.788239 4.176307 2.766637 36 H 7.729841 9.498891 7.056571 2.219024 3.861927 37 H 6.018299 8.529322 6.665884 3.955654 2.278621 38 H 8.433630 7.833071 4.895750 3.896271 6.671906 39 H 9.660214 9.113947 6.010039 5.662556 8.781141 31 32 33 34 35 31 H 0.000000 32 H 7.546106 0.000000 33 H 6.084134 1.783481 0.000000 34 H 5.278365 4.824371 4.538899 0.000000 35 H 6.863940 2.528483 3.051109 2.629988 0.000000 36 H 4.382987 4.790974 4.283471 2.973903 3.883037 37 H 5.611915 2.773674 2.511307 3.834992 3.050901 38 H 4.719533 6.676487 6.007381 2.178172 4.595882 39 H 4.151790 8.632657 7.604273 4.485290 6.844819 36 37 38 39 36 H 0.000000 37 H 2.274347 0.000000 38 H 4.335514 5.626395 0.000000 39 H 5.809816 7.336032 2.428761 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.429509 0.773012 0.560082 2 15 0 3.355550 -1.912448 -0.444282 3 8 0 3.953143 -0.491974 -0.197053 4 8 0 2.051392 1.074993 -0.064514 5 8 0 3.104600 0.331739 2.003762 6 8 0 4.428161 -2.616680 -1.302726 7 8 0 2.140902 -1.650138 -1.363229 8 8 0 -3.172978 2.957210 -1.435493 9 8 0 -1.091200 4.186309 -0.420273 10 8 0 -0.832124 0.614335 -0.311646 11 8 0 4.413642 1.858642 0.469880 12 8 0 3.059631 -2.690822 0.762436 13 8 0 -2.915992 0.264859 1.864622 14 8 0 -5.137066 -3.495588 0.808649 15 7 0 -2.980290 -0.310177 -0.365448 16 7 0 -4.062021 -1.568789 1.277603 17 6 0 1.062657 1.890072 0.495972 18 6 0 -2.165251 0.806038 -0.782950 19 6 0 -0.186901 1.886153 -0.371915 20 6 0 -2.597079 2.238745 -0.353322 21 6 0 -1.267158 2.882131 0.107170 22 6 0 -3.295965 -0.481519 0.972897 23 6 0 -4.477371 -2.544335 0.403638 24 6 0 -3.357489 -1.263686 -1.281403 25 6 0 -4.082296 -2.355461 -0.953858 26 1 0 3.803948 -0.041944 2.514686 27 1 0 4.707204 -2.190487 -2.097765 28 1 0 1.617896 -2.408006 -1.566385 29 1 0 -4.058862 2.581486 -1.575189 30 1 0 -0.249816 4.521013 -0.065131 31 1 0 -4.323320 -1.668127 2.228845 32 1 0 1.436214 2.919492 0.578019 33 1 0 0.801187 1.528651 1.496228 34 1 0 -2.147640 0.827193 -1.882230 35 1 0 0.089342 2.126993 -1.409719 36 1 0 -3.302165 2.218501 0.479006 37 1 0 -1.265735 2.924897 1.204686 38 1 0 -3.049480 -1.114848 -2.281721 39 1 0 -4.354259 -3.072423 -1.678117 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2509470 0.1120172 0.0874945 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2847.8572541682 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.39167007 A.U. after 13 cycles Convg = 0.5563D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.051736410 RMS 0.010485083 Step number 4 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00284 0.00934 0.01323 0.01330 Eigenvalues --- 0.01344 0.02012 0.02466 0.02509 0.02576 Eigenvalues --- 0.02633 0.02663 0.02665 0.02741 0.02810 Eigenvalues --- 0.02856 0.03000 0.03620 0.04258 0.04771 Eigenvalues --- 0.05020 0.05161 0.05203 0.05257 0.05295 Eigenvalues --- 0.05332 0.05441 0.05456 0.05486 0.05522 Eigenvalues --- 0.05927 0.05940 0.05995 0.06173 0.07801 Eigenvalues --- 0.08680 0.10339 0.11659 0.13366 0.13935 Eigenvalues --- 0.14293 0.14405 0.14846 0.14926 0.15112 Eigenvalues --- 0.15254 0.15541 0.15897 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16473 Eigenvalues --- 0.17313 0.19577 0.19852 0.21777 0.21871 Eigenvalues --- 0.22064 0.22176 0.22208 0.22355 0.23409 Eigenvalues --- 0.24479 0.24695 0.24927 0.25005 0.25085 Eigenvalues --- 0.25463 0.25683 0.27014 0.27694 0.27975 Eigenvalues --- 0.33617 0.33927 0.34224 0.34295 0.34302 Eigenvalues --- 0.34634 0.37888 0.38147 0.41237 0.41471 Eigenvalues --- 0.41525 0.48542 0.49001 0.49307 0.50642 Eigenvalues --- 0.51187 0.51361 0.53643 0.55710 0.56247 Eigenvalues --- 0.60997 0.61668 0.63090 0.69577 0.77077 Eigenvalues --- 0.77178 0.80671 0.91945 0.93841 0.93897 Eigenvalues --- 0.95544 0.96084 0.98370 0.99896 0.99972 Eigenvalues --- 1.027391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.781 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.37622 -1.37622 Cosine: 0.781 > 0.500 Length: 1.279 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.18240612 RMS(Int)= 0.00680899 Iteration 2 RMS(Cart)= 0.01478068 RMS(Int)= 0.00087538 Iteration 3 RMS(Cart)= 0.00007014 RMS(Int)= 0.00087481 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00087481 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95646 0.05159 0.05137 0.00332 0.05469 3.01115 R2 2.91565 0.03930 0.04097 0.00440 0.04537 2.96102 R3 2.91808 0.04962 0.04791 0.00688 0.05479 2.97287 R4 2.77426 0.01084 0.00459 -0.00175 0.00284 2.77710 R5 2.94942 0.04946 0.05063 0.00304 0.05367 3.00309 R6 2.91739 0.05174 0.04694 0.00551 0.05245 2.96983 R7 2.92061 0.05162 0.04971 0.00634 0.05605 2.97666 R8 2.77063 0.00984 0.00509 -0.00168 0.00342 2.77404 R9 2.64298 0.02219 0.03505 0.00277 0.03782 2.68080 R10 1.78253 0.02748 0.02718 0.00016 0.02734 1.80987 R11 1.78436 0.02803 0.02567 0.00087 0.02655 1.81091 R12 1.78193 0.02756 0.02734 0.00063 0.02798 1.80991 R13 2.68510 -0.00104 -0.00721 0.00070 -0.00650 2.67860 R14 1.83748 -0.00246 -0.00367 0.00021 -0.00346 1.83402 R15 2.67917 -0.00149 -0.01003 0.00137 -0.00867 2.67050 R16 1.83807 -0.00271 -0.00358 0.00010 -0.00348 1.83459 R17 2.69649 -0.00352 -0.00869 -0.00287 -0.01147 2.68503 R18 2.69739 -0.00170 -0.00189 -0.00109 -0.00163 2.69576 R19 2.31183 0.00093 -0.00628 0.00063 -0.00564 2.30619 R20 2.31761 0.00078 -0.00604 -0.00193 -0.00797 2.30963 R21 2.72837 0.00312 0.01441 -0.00324 0.01117 2.73954 R22 2.61860 0.01338 0.02235 -0.00256 0.01985 2.63845 R23 2.59824 0.01067 0.01315 -0.00228 0.01080 2.60904 R24 2.57852 0.01868 0.02022 -0.00067 0.01970 2.59822 R25 2.59658 0.02556 0.03173 0.00242 0.03423 2.63081 R26 1.87360 0.02061 0.02450 -0.00122 0.02328 1.89689 R27 2.87502 -0.00413 -0.01624 0.00506 -0.01117 2.86384 R28 2.07524 0.00048 0.00214 -0.00227 -0.00012 2.07512 R29 2.06966 0.00056 -0.00092 0.00046 -0.00045 2.06921 R30 2.94197 0.00053 0.00400 0.00570 0.00862 2.95060 R31 2.07799 -0.00032 -0.00060 -0.00023 -0.00083 2.07716 R32 2.92050 0.00073 -0.00040 -0.00066 -0.00060 2.91990 R33 2.07986 0.00058 0.00088 -0.00061 0.00028 2.08014 R34 2.92431 -0.00191 0.00520 -0.00657 -0.00208 2.92223 R35 2.06173 0.00087 -0.00132 0.00336 0.00204 2.06377 R36 2.07558 0.00055 0.00198 -0.00093 0.00105 2.07663 R37 2.69546 0.02234 0.03133 0.00074 0.03201 2.72747 R38 2.55260 0.00161 -0.00379 0.00035 -0.00358 2.54903 R39 1.99781 0.02072 0.02849 -0.00089 0.02761 2.02541 R40 1.99324 0.01999 0.02831 -0.00111 0.02720 2.02044 A1 1.83516 -0.00866 -0.03411 0.00343 -0.03256 1.80260 A2 1.86692 -0.00247 -0.02126 0.00343 -0.02013 1.84679 A3 1.92178 0.00164 0.01698 -0.00913 0.00828 1.93005 A4 1.81983 -0.00785 -0.04154 0.01298 -0.03043 1.78939 A5 2.01435 0.00672 0.03598 -0.00459 0.03184 2.04620 A6 1.99305 0.00848 0.03598 -0.00422 0.03203 2.02507 A7 1.81030 -0.00560 -0.02708 0.00008 -0.02820 1.78210 A8 1.81381 -0.01117 -0.04083 0.00353 -0.03825 1.77557 A9 2.01538 0.00227 0.02416 -0.00764 0.01707 2.03245 A10 1.86799 0.00105 -0.01228 0.00706 -0.00713 1.86086 A11 1.93448 0.00507 0.01813 0.00145 0.01948 1.95395 A12 2.00518 0.00654 0.02995 -0.00320 0.02681 2.03199 A13 2.32456 0.01115 0.02394 -0.00447 0.01947 2.34403 A14 2.19355 -0.00480 -0.02764 -0.01182 -0.03946 2.15409 A15 2.05286 -0.00161 -0.02618 -0.00576 -0.03194 2.02091 A16 2.05739 -0.00044 -0.03082 -0.01051 -0.04134 2.01605 A17 2.01263 -0.00418 -0.04078 -0.00573 -0.04651 1.96612 A18 1.85803 0.00236 0.00859 0.00325 0.01183 1.86986 A19 1.86300 0.00253 0.01101 0.00168 0.01270 1.87570 A20 1.86363 -0.00329 0.00496 0.00605 0.00772 1.87135 A21 2.09842 -0.00828 -0.01431 -0.01113 -0.02556 2.07287 A22 2.09253 0.00113 0.00172 0.00815 0.00963 2.10216 A23 2.08882 0.00712 0.01120 0.00303 0.01411 2.10293 A24 2.20607 0.00691 0.02692 -0.00271 0.02451 2.23058 A25 2.02868 -0.00448 -0.01828 0.00299 -0.01546 2.01321 A26 2.04817 -0.00243 -0.00878 -0.00027 -0.00922 2.03895 A27 1.92892 -0.00211 -0.01114 -0.00113 -0.01229 1.91664 A28 1.91321 -0.00017 0.00352 -0.01282 -0.00928 1.90393 A29 1.92033 0.00078 -0.00588 0.00429 -0.00155 1.91878 A30 1.90119 0.00026 0.00655 -0.00174 0.00469 1.90588 A31 1.90082 0.00145 0.00456 0.00773 0.01218 1.91300 A32 1.89897 -0.00019 0.00282 0.00383 0.00651 1.90548 A33 1.90501 -0.00044 -0.00285 -0.00661 -0.00746 1.89755 A34 1.86673 0.00285 0.01684 0.00512 0.01801 1.88474 A35 1.89422 0.00079 0.01743 0.00098 0.01857 1.91279 A36 2.06587 -0.00390 -0.01210 -0.01521 -0.02564 2.04023 A37 1.88914 -0.00083 -0.01536 0.00454 -0.01150 1.87764 A38 1.83653 0.00192 -0.00034 0.01275 0.01173 1.84826 A39 1.92780 -0.00279 -0.01069 -0.00319 -0.01336 1.91444 A40 1.81848 0.00248 0.00654 -0.00618 -0.00132 1.81716 A41 1.92649 0.00024 0.00825 0.00024 0.00899 1.93548 A42 1.97751 -0.00032 -0.00395 0.00244 -0.00054 1.97697 A43 1.90836 0.00162 0.00644 0.00340 0.00952 1.91788 A44 1.90363 -0.00123 -0.00641 0.00293 -0.00352 1.90011 A45 1.94720 0.00027 -0.01122 0.00354 -0.00702 1.94017 A46 1.94414 -0.00111 -0.01123 -0.00087 -0.01054 1.93361 A47 1.90548 0.00233 0.02296 0.00049 0.02257 1.92806 A48 1.79913 -0.00122 -0.00312 -0.00019 -0.00819 1.79094 A49 1.95273 -0.00087 -0.00607 0.00174 -0.00249 1.95024 A50 1.91357 0.00036 0.00713 -0.00494 0.00332 1.91689 A51 1.97224 0.00327 0.00740 0.00860 0.01757 1.98981 A52 1.95888 -0.00238 -0.01469 0.00299 -0.01044 1.94843 A53 1.91321 0.00148 0.01576 0.00646 0.02142 1.93463 A54 1.81371 -0.00150 -0.00513 -0.00593 -0.01459 1.79912 A55 1.91128 -0.00084 -0.00373 -0.00222 -0.00617 1.90511 A56 1.89089 -0.00030 -0.00089 -0.01145 -0.01142 1.87946 A57 2.16253 -0.00560 -0.00278 -0.00632 -0.00972 2.15282 A58 2.09180 0.01549 0.02681 0.00768 0.03381 2.12561 A59 2.02874 -0.00986 -0.02413 -0.00036 -0.02473 2.00401 A60 2.09813 0.00384 0.00579 -0.00070 0.00504 2.10317 A61 2.17242 0.00606 0.02082 -0.00075 0.02002 2.19244 A62 2.01263 -0.00989 -0.02661 0.00147 -0.02506 1.98757 A63 2.14860 0.00175 0.00293 -0.00149 0.00132 2.14993 A64 2.04068 -0.00614 -0.03035 0.00434 -0.02596 2.01472 A65 2.09389 0.00438 0.02745 -0.00284 0.02465 2.11854 A66 2.07879 0.00396 0.01086 -0.00097 0.00976 2.08855 A67 2.08526 -0.00315 -0.01368 0.00101 -0.01261 2.07265 A68 2.11911 -0.00081 0.00279 0.00002 0.00287 2.12198 D1 -0.95447 0.00423 0.01228 -0.02303 -0.01184 -0.96631 D2 0.97341 -0.00926 -0.06129 -0.00563 -0.06587 0.90754 D3 -3.13492 0.00061 -0.02022 -0.01428 -0.03447 3.11379 D4 2.84300 -0.00259 -0.02377 0.01354 -0.00845 2.83454 D5 0.88155 0.00661 0.03443 0.00325 0.03607 0.91762 D6 -1.31905 -0.00269 -0.00429 0.00168 -0.00277 -1.32183 D7 1.02266 0.00680 0.03366 -0.00079 0.03171 1.05437 D8 2.96116 -0.00716 -0.03457 0.00990 -0.02342 2.93774 D9 -1.10810 0.00106 0.00436 0.01104 0.01532 -1.09277 D10 3.11930 -0.00241 -0.01785 0.00934 -0.00716 3.11214 D11 1.16830 0.00253 0.02363 0.00032 0.02260 1.19090 D12 -1.04398 0.00128 0.00000 0.00679 0.00679 -1.03719 D13 -0.94713 0.00582 0.03408 -0.00084 0.03263 -0.91450 D14 0.96405 -0.00848 -0.02899 0.00570 -0.02285 0.94120 D15 -3.12035 0.00378 0.01152 0.00752 0.01922 -3.10113 D16 -3.06855 -0.00123 -0.00442 0.02163 0.01815 -3.05040 D17 1.30591 0.00919 0.04959 0.01746 0.06651 1.37242 D18 -0.84989 -0.00258 0.01587 0.01240 0.02787 -0.82202 D19 -3.08657 -0.00131 -0.01211 -0.02134 -0.03345 -3.12002 D20 1.10089 -0.00021 -0.01550 -0.01028 -0.02585 1.07504 D21 -0.98674 -0.00035 -0.01755 -0.00967 -0.02715 -1.01389 D22 1.29057 0.00193 0.06393 0.03200 0.09789 1.38846 D23 -2.99252 -0.00011 0.04579 0.03340 0.07732 -2.91521 D24 -0.87674 0.00119 0.06285 0.02699 0.08976 -0.78699 D25 -1.12225 -0.00212 -0.05363 -0.03653 -0.09163 -1.21388 D26 3.11682 -0.00078 -0.04199 -0.03681 -0.07753 3.03929 D27 1.01478 0.00015 -0.04224 -0.02872 -0.07076 0.94402 D28 -2.83232 0.00242 0.06260 0.06998 0.13302 -2.69930 D29 -0.57785 -0.00079 0.05722 0.04997 0.10823 -0.46962 D30 1.39548 0.00321 0.07261 0.06770 0.14054 1.53603 D31 2.83243 0.00024 -0.02628 0.00002 -0.02662 2.80581 D32 0.70323 0.00062 -0.01982 0.00250 -0.01822 0.68501 D33 -1.33820 0.00059 -0.01972 0.00235 -0.01763 -1.35583 D34 1.21025 0.00056 -0.02252 0.02665 0.00324 1.21349 D35 -0.92899 -0.00000 -0.03394 0.03688 0.00418 -0.92481 D36 -3.01436 0.00079 -0.01197 0.02671 0.01478 -2.99958 D37 -1.84237 0.00054 -0.00127 0.02589 0.02347 -1.81890 D38 2.30158 -0.00002 -0.01269 0.03613 0.02442 2.32599 D39 0.21620 0.00077 0.00928 0.02595 0.03502 0.25122 D40 -0.00818 0.00220 0.02161 0.05528 0.07627 0.06810 D41 -3.13312 0.00017 0.03362 -0.01476 0.01869 -3.11444 D42 3.04463 0.00192 0.00008 0.05630 0.05580 3.10043 D43 -0.08031 -0.00011 0.01209 -0.01374 -0.00179 -0.08210 D44 3.10356 -0.00020 -0.01777 0.00284 -0.01570 3.08786 D45 -0.03283 -0.00052 -0.02170 0.00003 -0.02204 -0.05487 D46 0.05044 0.00057 0.00426 0.00282 0.00692 0.05737 D47 -3.08595 0.00025 0.00033 0.00000 0.00058 -3.08537 D48 -3.05182 -0.00178 -0.00814 -0.04923 -0.05810 -3.10992 D49 0.07384 -0.00004 -0.01964 0.01765 -0.00194 0.07190 D50 0.06412 -0.00201 -0.01665 -0.04861 -0.06574 -0.00162 D51 -3.09340 -0.00027 -0.02816 0.01827 -0.00958 -3.10297 D52 3.10778 0.00008 0.00905 -0.00264 0.00657 3.11435 D53 -0.03030 -0.00020 0.01088 -0.00962 0.00131 -0.02899 D54 -0.00791 0.00034 0.01771 -0.00331 0.01437 0.00646 D55 3.13719 0.00006 0.01954 -0.01029 0.00912 -3.13687 D56 1.21547 0.00037 0.01777 0.03954 0.05782 1.27329 D57 -3.03512 0.00143 0.01630 0.03118 0.04702 -2.98809 D58 -0.90783 0.00081 0.01007 0.03907 0.04906 -0.85878 D59 -2.96479 -0.00097 0.01945 0.02192 0.04183 -2.92296 D60 -0.93220 0.00009 0.01798 0.01355 0.03104 -0.90116 D61 1.19509 -0.00054 0.01175 0.02144 0.03307 1.22816 D62 -0.89600 -0.00021 0.02912 0.02998 0.05967 -0.83633 D63 1.13659 0.00085 0.02765 0.02161 0.04888 1.18548 D64 -3.01931 0.00022 0.02142 0.02950 0.05091 -2.96839 D65 2.29738 -0.00059 -0.08973 -0.08001 -0.17040 2.12698 D66 0.20933 0.00132 -0.06874 -0.08062 -0.14995 0.05939 D67 -1.84531 0.00200 -0.07244 -0.07552 -0.14800 -1.99332 D68 -1.82744 -0.00158 -0.08785 -0.09561 -0.18385 -2.01129 D69 2.36770 0.00033 -0.06686 -0.09622 -0.16340 2.20430 D70 0.31305 0.00101 -0.07056 -0.09113 -0.16145 0.15160 D71 0.28505 -0.00364 -0.11650 -0.08934 -0.20584 0.07921 D72 -1.80299 -0.00174 -0.09551 -0.08994 -0.18539 -1.98838 D73 2.42555 -0.00105 -0.09921 -0.08485 -0.18344 2.24210 D74 -2.67158 0.00122 -0.00849 -0.05738 -0.06561 -2.73719 D75 -0.54369 -0.00085 -0.02565 -0.05282 -0.07831 -0.62200 D76 1.47349 -0.00234 -0.03101 -0.07001 -0.10128 1.37221 D77 1.51558 0.00318 0.00242 -0.05084 -0.04827 1.46730 D78 -2.63972 0.00111 -0.01473 -0.04628 -0.06097 -2.70069 D79 -0.62254 -0.00038 -0.02009 -0.06347 -0.08394 -0.70648 D80 -0.61435 0.00221 0.00151 -0.05897 -0.05756 -0.67191 D81 1.51354 0.00015 -0.01564 -0.05442 -0.07026 1.44328 D82 -2.75247 -0.00134 -0.02100 -0.07161 -0.09322 -2.84569 D83 0.24473 0.00200 0.07392 0.08323 0.15721 0.40193 D84 -1.89201 0.00031 0.07655 0.07494 0.15088 -1.74114 D85 2.35965 0.00214 0.08377 0.08546 0.16969 2.52933 D86 2.33488 0.00105 0.05297 0.08688 0.13927 2.47414 D87 0.19814 -0.00064 0.05560 0.07859 0.13294 0.33108 D88 -1.83339 0.00119 0.06282 0.08911 0.15175 -1.68164 D89 -1.86633 -0.00044 0.04759 0.08650 0.13351 -1.73281 D90 2.28012 -0.00213 0.05023 0.07821 0.12719 2.40730 D91 0.24859 -0.00030 0.05745 0.08873 0.14600 0.39459 D92 3.13877 -0.00031 0.00600 -0.00981 -0.00369 3.13509 D93 -0.01133 -0.00005 0.00142 -0.00222 -0.00081 -0.01214 D94 -0.00650 -0.00002 0.00407 -0.00250 0.00184 -0.00466 D95 3.12658 0.00024 -0.00051 0.00510 0.00472 3.13130 D96 -0.00485 -0.00007 -0.01151 0.00566 -0.00593 -0.01077 D97 -3.13775 -0.00033 -0.00682 -0.00209 -0.00882 3.13662 D98 3.13139 0.00023 -0.00779 0.00857 0.00063 3.13203 D99 -0.00151 -0.00003 -0.00310 0.00082 -0.00225 -0.00377 Item Value Threshold Converged? Maximum Force 0.051736 0.002500 NO RMS Force 0.010485 0.001667 NO Maximum Displacement 0.762587 0.010000 NO RMS Displacement 0.187196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.932877 0.000000 3 O 1.593434 1.589165 0.000000 4 O 1.566903 3.321420 2.478185 0.000000 5 O 1.573175 3.357795 2.525889 2.449325 0.000000 6 O 4.044247 1.571568 2.458230 4.591323 4.672964 7 O 3.392578 1.575180 2.454519 3.020244 4.033422 8 O 7.111084 8.124232 7.876483 5.574316 7.532593 9 O 5.712644 7.597597 6.874862 4.419946 6.150694 10 O 4.391991 4.987069 4.966488 2.944459 4.552528 11 O 1.469576 4.084487 2.518980 2.592814 2.581377 12 O 3.572905 1.467961 2.599723 4.049600 3.313345 13 O 6.482506 7.278200 7.312078 5.346330 5.966580 14 O 9.577103 8.979211 9.760531 8.558741 8.974945 15 N 6.598858 6.697603 7.030373 5.238238 6.483812 16 N 7.855753 7.848330 8.316682 6.755931 7.285979 17 C 2.629875 4.591847 3.830827 1.418618 2.963657 18 C 5.786510 6.256427 6.332835 4.294282 5.948286 19 C 3.909679 5.257156 4.800055 2.401403 4.329838 20 C 6.291395 7.344827 7.130675 4.800864 6.475126 21 C 5.173056 6.753048 6.244554 3.786287 5.395102 22 C 6.832695 7.153512 7.425234 5.625606 6.410932 23 C 8.591895 8.135985 8.826624 7.485059 8.104463 24 C 7.374535 6.944745 7.538397 6.051094 7.321020 25 C 8.312902 7.647490 8.401417 7.103636 8.077537 26 H 2.168682 3.538646 2.768509 3.330792 0.957743 27 H 4.168585 2.164579 2.625572 4.638293 5.078306 28 H 4.281024 2.135526 3.328889 3.827945 4.738908 29 H 7.935601 8.749370 8.629969 6.387217 8.290439 30 H 5.294373 7.483569 6.588677 4.189063 5.732631 31 H 8.245323 8.378259 8.794263 7.250708 7.512039 32 H 2.910233 5.339431 4.314775 2.058426 3.368959 33 H 2.897583 4.736598 4.118410 2.066602 2.611704 34 H 6.168360 6.380484 6.532861 4.638593 6.550965 35 H 4.107657 5.321645 4.824886 2.582286 4.875765 36 H 7.002115 8.085905 7.908062 5.586701 6.978896 37 H 5.240639 6.963237 6.437016 4.037598 5.156107 38 H 7.387484 6.807283 7.424638 6.019747 7.549264 39 H 9.028222 8.070370 8.961722 7.846393 8.848791 6 7 8 9 10 6 O 0.000000 7 O 2.523306 0.000000 8 O 9.318938 6.910663 0.000000 9 O 8.841654 6.772225 2.623945 0.000000 10 O 6.365864 3.967291 3.430674 3.599342 0.000000 11 O 4.848978 4.608447 7.765729 6.003158 5.495412 12 O 2.519857 2.587302 8.686888 8.198249 5.327772 13 O 8.797448 6.560630 4.234800 4.551751 3.025995 14 O 10.237958 8.159693 7.262528 8.664371 6.051540 15 N 8.040562 5.582178 3.510470 4.846847 2.332972 16 N 9.265215 7.032919 5.450640 6.513427 4.187263 17 C 5.956689 4.168196 4.676387 3.259688 2.405920 18 C 7.565568 5.077741 2.458697 3.604399 1.420854 19 C 6.576203 4.385400 3.233186 2.482201 1.426534 20 C 8.675742 6.267376 1.417455 2.449465 2.413911 21 C 8.107205 5.904712 2.440553 1.413170 2.344694 22 C 8.606308 6.279478 4.259698 5.155124 2.966663 23 C 9.429647 7.224015 6.094630 7.503157 4.877135 24 C 8.143370 5.715531 4.336090 6.022974 3.286648 25 C 8.825283 6.533352 5.541553 7.224003 4.435659 26 H 4.681745 4.523043 8.487400 7.073012 5.462218 27 H 0.958290 2.723463 9.238677 8.744584 6.521316 28 H 2.872851 0.957762 7.108501 7.284589 4.185702 29 H 9.938762 7.473530 0.970524 3.530755 3.983517 30 H 8.715093 6.835591 3.587116 0.970826 4.001017 31 H 9.836207 7.704828 6.115279 6.947158 4.864490 32 H 6.599640 5.032484 4.930998 2.962984 3.339963 33 H 6.219558 4.494652 5.117197 3.790437 2.568520 34 H 7.535439 5.024788 2.390765 3.997953 2.067503 35 H 6.458546 4.301399 3.168165 2.603399 2.089679 36 H 9.483401 7.081119 2.069919 3.026517 3.124447 37 H 8.408604 6.299112 3.286797 2.076029 2.739291 38 H 7.870540 5.431433 4.235180 6.080753 3.414612 39 H 9.119265 6.917740 6.299820 8.126579 5.280297 11 12 13 14 15 11 O 0.000000 12 O 4.827961 0.000000 13 O 7.539972 7.090623 0.000000 14 O 10.934913 8.434004 4.538617 0.000000 15 N 7.780281 6.743540 2.304787 4.040740 0.000000 16 N 9.112596 7.460158 2.268819 2.271392 2.334848 17 C 3.387094 5.078065 4.325591 8.079067 4.615019 18 C 6.821169 6.580727 2.777204 5.489152 1.449702 19 C 4.704271 5.811263 3.726250 7.359347 3.528812 20 C 7.081883 7.726106 2.886498 6.376490 2.566620 21 C 5.790033 7.191064 3.264135 7.356406 3.575777 22 C 8.011993 6.963219 1.220383 3.567757 1.396207 23 C 9.922126 7.734496 3.579143 1.222206 2.820598 24 C 8.631330 6.973182 3.540890 3.557752 1.380644 25 C 9.639647 7.457002 4.049142 2.373096 2.400869 26 H 2.895083 3.283491 6.739639 9.546324 7.313562 27 H 4.780023 3.372146 9.149446 10.756499 8.294078 28 H 5.545659 2.770075 6.621790 7.666221 5.429981 29 H 8.663159 9.248736 4.387439 6.901845 3.473606 30 H 5.403310 8.086994 4.979930 9.263563 5.512376 31 H 9.472356 7.867317 2.451002 2.470502 3.231408 32 H 3.171361 5.901774 4.981327 9.008590 5.472553 33 H 3.799650 4.898934 3.763891 7.558122 4.476559 34 H 7.165596 6.872072 3.834864 5.928244 2.066997 35 H 4.748189 6.119717 4.685654 8.038004 4.087168 36 H 7.813676 8.309971 2.383591 5.955125 2.642170 37 H 5.875801 7.205537 2.735819 7.158275 3.760599 38 H 8.601998 7.026133 4.378434 4.471421 2.079908 39 H 10.377738 7.884766 5.118059 2.670032 3.371784 16 17 18 19 20 16 N 0.000000 17 C 6.061172 0.000000 18 C 3.671119 3.618516 0.000000 19 C 5.351477 1.515481 2.292149 0.000000 20 C 4.362457 3.770869 1.561390 2.420828 0.000000 21 C 5.196186 2.556267 2.425642 1.545143 1.546378 22 C 1.374917 4.823928 2.449320 4.027267 3.063066 23 C 1.392166 6.979879 4.268979 6.181683 5.201198 24 C 2.676391 5.674552 2.456865 4.580603 3.712480 25 C 2.376572 6.749481 3.714379 5.783609 4.867423 26 H 7.960821 3.913338 6.856129 5.287092 7.413418 27 H 9.713354 6.042803 7.681355 6.596343 8.724532 28 H 6.778444 4.833963 5.131402 4.862019 6.471389 29 H 5.270313 5.512788 2.762312 4.047886 1.939513 30 H 7.063871 3.019183 4.290640 2.716731 3.278227 31 H 1.003789 6.479424 4.460256 5.922592 4.959805 32 H 6.908267 1.098106 4.377311 2.144071 4.178666 33 H 5.523660 1.094978 3.775956 2.146936 3.980013 34 H 4.399775 4.193991 1.099187 2.779019 2.141580 35 H 6.146520 2.154821 2.705654 1.100761 2.832366 36 H 3.895104 4.445061 2.212205 3.279255 1.092102 37 H 4.909392 2.662637 2.950316 2.170102 2.152056 38 H 3.746398 5.797156 2.591621 4.611623 3.898716 39 H 3.352894 7.617270 4.571384 6.637727 5.770334 21 22 23 24 25 21 C 0.000000 22 C 3.825101 0.000000 23 C 6.196945 2.484959 0.000000 24 C 4.821800 2.410739 2.414490 0.000000 25 C 5.975870 2.829048 1.443313 1.348886 0.000000 26 H 6.335446 7.179424 8.749193 8.100916 8.777027 27 H 8.135864 8.966311 9.885410 8.403128 9.185214 28 H 6.321365 6.174880 6.794335 5.344165 6.037022 29 H 3.261273 4.240988 5.785456 4.110426 5.208691 30 H 1.939915 5.706519 8.120336 6.729572 7.910415 31 H 5.654192 2.019832 2.051068 3.680109 3.287941 32 H 2.729182 5.628929 7.905164 6.599342 7.707676 33 H 2.862722 4.383978 6.536629 5.597962 6.518938 34 H 3.086983 3.339950 4.718281 2.501080 3.848210 35 H 2.167765 4.841277 6.833749 4.941794 6.231911 36 H 2.174798 2.705646 4.861050 3.843852 4.787095 37 H 1.098903 3.598104 6.075604 5.113184 6.110552 38 H 5.006952 3.347999 3.402455 1.071803 2.115191 39 H 6.916164 3.898057 2.170467 2.114982 1.069169 26 27 28 29 30 26 H 0.000000 27 H 5.167277 0.000000 28 H 5.194356 3.170730 0.000000 29 H 9.237741 9.884634 7.563676 0.000000 30 H 6.613133 8.614928 7.446540 4.498561 0.000000 31 H 8.127859 10.335416 7.489879 5.956112 7.425465 32 H 4.243807 6.597608 5.775726 5.839333 2.422900 33 H 3.522067 6.463339 5.068981 5.866092 3.553843 34 H 7.458043 7.551063 5.011630 2.594469 4.749981 35 H 5.814856 6.324538 4.811534 4.025781 2.889204 36 H 7.884711 9.604189 7.235720 2.217133 3.795553 37 H 6.047455 8.539221 6.715963 3.971458 2.277815 38 H 8.347662 8.030841 5.029487 4.019635 6.817825 39 H 9.516391 9.471402 6.305189 5.903215 8.835551 31 32 33 34 35 31 H 0.000000 32 H 7.266620 0.000000 33 H 5.809861 1.787377 0.000000 34 H 5.282512 4.919526 4.558433 0.000000 35 H 6.808097 2.548085 3.055249 2.758542 0.000000 36 H 4.350940 4.822533 4.423330 2.935973 3.857005 37 H 5.186270 2.801846 2.556361 3.838055 3.057176 38 H 4.749744 6.704516 5.910979 2.170263 4.732121 39 H 4.187133 8.598624 7.438786 4.510917 6.982308 36 37 38 39 36 H 0.000000 37 H 2.287197 0.000000 38 H 4.264031 5.501808 0.000000 39 H 5.747646 7.121064 2.466967 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.376581 0.815840 0.704896 2 15 0 3.513620 -1.854082 -0.501133 3 8 0 4.007409 -0.392285 -0.120647 4 8 0 2.005597 1.064533 -0.011861 5 8 0 2.933890 0.206367 2.085999 6 8 0 4.707994 -2.389456 -1.371001 7 8 0 2.333802 -1.544342 -1.497770 8 8 0 -2.967425 2.881463 -1.755655 9 8 0 -1.179874 4.116482 -0.284440 10 8 0 -0.863948 0.532994 -0.403027 11 8 0 4.316246 1.943904 0.769351 12 8 0 3.204418 -2.751865 0.618370 13 8 0 -3.015936 0.467336 1.723305 14 8 0 -5.191038 -3.452703 1.015302 15 7 0 -3.016315 -0.366774 -0.425254 16 7 0 -4.112935 -1.475666 1.312359 17 6 0 0.938179 1.792247 0.574250 18 6 0 -2.178065 0.710627 -0.913292 19 6 0 -0.245942 1.818316 -0.371192 20 6 0 -2.632633 2.166376 -0.578479 21 6 0 -1.374451 2.767736 0.089825 22 6 0 -3.342858 -0.402106 0.931770 23 6 0 -4.526907 -2.549353 0.528808 24 6 0 -3.375100 -1.406802 -1.259397 25 6 0 -4.101435 -2.466318 -0.847866 26 1 0 3.633114 -0.180075 2.614222 27 1 0 4.975763 -1.824113 -2.096954 28 1 0 1.863408 -2.333292 -1.769056 29 1 0 -3.860933 2.604425 -2.014133 30 1 0 -0.436164 4.459251 0.237007 31 1 0 -4.381404 -1.490621 2.279464 32 1 0 1.268714 2.821441 0.767492 33 1 0 0.643122 1.325703 1.519900 34 1 0 -2.159383 0.645859 -2.010409 35 1 0 0.084476 2.120075 -1.376897 36 1 0 -3.467361 2.177658 0.125644 37 1 0 -1.499190 2.677935 1.177926 38 1 0 -3.037395 -1.321416 -2.273017 39 1 0 -4.368838 -3.255881 -1.517349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2524830 0.1086112 0.0869457 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2833.1969831578 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.41701149 A.U. after 13 cycles Convg = 0.6063D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027404796 RMS 0.005203652 Step number 5 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00276 0.00888 0.01301 0.01336 Eigenvalues --- 0.01344 0.02021 0.02462 0.02507 0.02584 Eigenvalues --- 0.02656 0.02666 0.02723 0.02746 0.02809 Eigenvalues --- 0.02855 0.03020 0.03675 0.04252 0.04957 Eigenvalues --- 0.05084 0.05168 0.05206 0.05273 0.05283 Eigenvalues --- 0.05332 0.05428 0.05455 0.05521 0.05578 Eigenvalues --- 0.05850 0.05876 0.06050 0.06211 0.07828 Eigenvalues --- 0.08505 0.10138 0.11648 0.13210 0.13888 Eigenvalues --- 0.14009 0.14139 0.14747 0.14838 0.15253 Eigenvalues --- 0.15522 0.15816 0.15986 0.15995 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16848 Eigenvalues --- 0.17465 0.19624 0.19701 0.21539 0.21652 Eigenvalues --- 0.22030 0.22070 0.22164 0.22346 0.23433 Eigenvalues --- 0.24529 0.24673 0.24969 0.25010 0.25139 Eigenvalues --- 0.25554 0.26019 0.27047 0.27583 0.27997 Eigenvalues --- 0.33616 0.33928 0.34228 0.34295 0.34300 Eigenvalues --- 0.34639 0.37981 0.38209 0.40912 0.41505 Eigenvalues --- 0.41542 0.48542 0.49032 0.49461 0.50497 Eigenvalues --- 0.51188 0.51357 0.52953 0.55302 0.56101 Eigenvalues --- 0.60989 0.61760 0.63080 0.68059 0.77075 Eigenvalues --- 0.77179 0.80753 0.91934 0.93841 0.93893 Eigenvalues --- 0.95415 0.96085 0.98361 0.99896 0.99975 Eigenvalues --- 1.027531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.568 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.98275 -0.98275 Cosine: 0.568 > 0.500 Length: 1.763 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.17292416 RMS(Int)= 0.00890279 Iteration 2 RMS(Cart)= 0.01606455 RMS(Int)= 0.00141386 Iteration 3 RMS(Cart)= 0.00018037 RMS(Int)= 0.00140913 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00140913 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01115 0.02642 0.03433 0.00879 0.04312 3.05427 R2 2.96102 0.02000 0.02848 0.00682 0.03530 2.99632 R3 2.97287 0.02632 0.03439 0.00956 0.04395 3.01682 R4 2.77710 0.00533 0.00178 0.00122 0.00300 2.78010 R5 3.00309 0.02517 0.03369 0.00828 0.04197 3.04506 R6 2.96983 0.02682 0.03292 0.00882 0.04174 3.01157 R7 2.97666 0.02740 0.03518 0.00984 0.04502 3.02168 R8 2.77404 0.00461 0.00214 0.00086 0.00300 2.77705 R9 2.68080 0.01255 0.02374 0.00827 0.03201 2.71281 R10 1.80987 0.01268 0.01716 0.00253 0.01969 1.82956 R11 1.81091 0.01318 0.01666 0.00294 0.01960 1.83051 R12 1.80991 0.01304 0.01756 0.00308 0.02064 1.83055 R13 2.67860 -0.00008 -0.00408 0.00090 -0.00318 2.67542 R14 1.83402 -0.00126 -0.00217 -0.00067 -0.00284 1.83118 R15 2.67050 -0.00058 -0.00544 -0.00013 -0.00557 2.66493 R16 1.83459 -0.00123 -0.00218 -0.00034 -0.00252 1.83208 R17 2.68503 -0.00123 -0.00720 0.00215 -0.00487 2.68015 R18 2.69576 0.00065 -0.00102 0.00524 0.00659 2.70235 R19 2.30619 0.00197 -0.00354 0.00166 -0.00188 2.30431 R20 2.30963 0.00041 -0.00500 -0.00039 -0.00539 2.30424 R21 2.73954 0.00423 0.00701 0.00928 0.01629 2.75583 R22 2.63845 0.00689 0.01246 0.00343 0.01597 2.65442 R23 2.60904 0.00393 0.00678 -0.00113 0.00564 2.61468 R24 2.59822 0.00734 0.01236 -0.00063 0.01183 2.61004 R25 2.63081 0.01252 0.02149 0.00446 0.02597 2.65679 R26 1.89689 0.00921 0.01462 0.00155 0.01616 1.91305 R27 2.86384 -0.00165 -0.00701 0.00006 -0.00696 2.85689 R28 2.07512 0.00019 -0.00008 -0.00011 -0.00019 2.07493 R29 2.06921 -0.00003 -0.00029 -0.00106 -0.00135 2.06786 R30 2.95060 0.00119 0.00541 0.00435 0.00756 2.95816 R31 2.07716 -0.00041 -0.00052 -0.00105 -0.00157 2.07559 R32 2.91990 -0.00012 -0.00038 -0.00248 -0.00172 2.91818 R33 2.08014 -0.00003 0.00017 -0.00102 -0.00084 2.07929 R34 2.92223 -0.00146 -0.00130 -0.00560 -0.00817 2.91406 R35 2.06377 -0.00014 0.00128 -0.00183 -0.00055 2.06323 R36 2.07663 -0.00047 0.00066 -0.00258 -0.00192 2.07470 R37 2.72747 0.00944 0.02009 0.00077 0.02077 2.74823 R38 2.54903 0.00141 -0.00224 0.00129 -0.00105 2.54797 R39 2.02541 0.00935 0.01733 0.00198 0.01930 2.04472 R40 2.02044 0.00890 0.01707 0.00165 0.01872 2.03916 A1 1.80260 -0.00334 -0.02044 0.00283 -0.01815 1.78445 A2 1.84679 -0.00079 -0.01264 0.00213 -0.01118 1.83561 A3 1.93005 0.00029 0.00519 -0.00297 0.00242 1.93247 A4 1.78939 -0.00327 -0.01910 0.00112 -0.01861 1.77078 A5 2.04620 0.00250 0.01999 -0.00178 0.01828 2.06448 A6 2.02507 0.00352 0.02010 -0.00043 0.01970 2.04478 A7 1.78210 -0.00274 -0.01770 -0.00215 -0.02024 1.76186 A8 1.77557 -0.00425 -0.02401 0.00271 -0.02164 1.75393 A9 2.03245 0.00097 0.01071 0.00097 0.01190 2.04435 A10 1.86086 0.00032 -0.00447 -0.00078 -0.00602 1.85484 A11 1.95395 0.00247 0.01223 0.00206 0.01421 1.96817 A12 2.03199 0.00220 0.01683 -0.00286 0.01393 2.04592 A13 2.34403 0.00477 0.01222 -0.00121 0.01101 2.35504 A14 2.15409 -0.00311 -0.02477 -0.00766 -0.03243 2.12166 A15 2.02091 -0.00120 -0.02005 -0.00671 -0.02677 1.99414 A16 2.01605 -0.00054 -0.02595 -0.00600 -0.03194 1.98411 A17 1.96612 -0.00120 -0.02919 0.00159 -0.02760 1.93851 A18 1.86986 0.00130 0.00743 0.00260 0.01003 1.87989 A19 1.87570 0.00090 0.00797 -0.00107 0.00689 1.88259 A20 1.87135 -0.00024 0.00485 0.01658 0.01486 1.88621 A21 2.07287 -0.00016 -0.01604 0.01608 -0.00016 2.07271 A22 2.10216 -0.00197 0.00605 -0.01255 -0.00675 2.09540 A23 2.10293 0.00210 0.00886 -0.00498 0.00383 2.10677 A24 2.23058 0.00279 0.01538 -0.00012 0.01544 2.24602 A25 2.01321 -0.00150 -0.00971 0.00273 -0.00708 2.00613 A26 2.03895 -0.00129 -0.00579 -0.00259 -0.00847 2.03048 A27 1.91664 -0.00076 -0.00771 0.00010 -0.00762 1.90902 A28 1.90393 0.00009 -0.00583 0.00314 -0.00269 1.90123 A29 1.91878 0.00027 -0.00097 -0.00235 -0.00328 1.91549 A30 1.90588 -0.00001 0.00294 0.00039 0.00324 1.90913 A31 1.91300 0.00037 0.00765 -0.00279 0.00481 1.91781 A32 1.90548 0.00005 0.00409 0.00156 0.00556 1.91104 A33 1.89755 -0.00001 -0.00468 0.00356 0.00186 1.89941 A34 1.88474 -0.00011 0.01131 0.00036 0.00441 1.88915 A35 1.91279 0.00042 0.01166 -0.00443 0.00864 1.92143 A36 2.04023 0.00062 -0.01609 0.02006 0.00695 2.04718 A37 1.87764 -0.00148 -0.00722 -0.01291 -0.02139 1.85625 A38 1.84826 0.00059 0.00736 -0.00817 -0.00022 1.84804 A39 1.91444 -0.00070 -0.00839 0.00179 -0.00561 1.90883 A40 1.81716 0.00057 -0.00083 -0.00409 -0.00749 1.80967 A41 1.93548 -0.00006 0.00564 0.00024 0.00637 1.94185 A42 1.97697 0.00034 -0.00034 0.00320 0.00477 1.98174 A43 1.91788 0.00027 0.00598 -0.00427 0.00121 1.91910 A44 1.90011 -0.00043 -0.00221 0.00325 0.00062 1.90073 A45 1.94017 -0.00041 -0.00441 -0.00948 -0.01217 1.92800 A46 1.93361 -0.00117 -0.00662 -0.01279 -0.01699 1.91661 A47 1.92806 0.00148 0.01417 0.00414 0.01663 1.94468 A48 1.79094 0.00043 -0.00514 0.00045 -0.01377 1.77717 A49 1.95024 -0.00053 -0.00156 0.00678 0.00823 1.95847 A50 1.91689 0.00007 0.00208 0.01055 0.01531 1.93221 A51 1.98981 0.00095 0.01103 0.00053 0.01421 2.00402 A52 1.94843 -0.00070 -0.00656 0.00187 -0.00213 1.94631 A53 1.93463 0.00096 0.01344 0.00692 0.01899 1.95362 A54 1.79912 -0.00028 -0.00916 -0.00567 -0.02131 1.77782 A55 1.90511 -0.00034 -0.00387 -0.00023 -0.00396 1.90115 A56 1.87946 -0.00079 -0.00717 -0.00463 -0.01052 1.86895 A57 2.15282 -0.00103 -0.00610 0.00817 0.00118 2.15400 A58 2.12561 0.00457 0.02122 -0.00924 0.01111 2.13672 A59 2.00401 -0.00350 -0.01552 0.00439 -0.01163 1.99239 A60 2.10317 0.00145 0.00316 -0.00127 0.00189 2.10506 A61 2.19244 0.00305 0.01257 0.00299 0.01556 2.20800 A62 1.98757 -0.00449 -0.01573 -0.00171 -0.01745 1.97013 A63 2.14993 0.00152 0.00083 0.00445 0.00524 2.15517 A64 2.01472 -0.00278 -0.01630 -0.00119 -0.01747 1.99724 A65 2.11854 0.00126 0.01547 -0.00326 0.01222 2.13076 A66 2.08855 0.00161 0.00613 -0.00004 0.00595 2.09450 A67 2.07265 -0.00127 -0.00792 -0.00008 -0.00796 2.06469 A68 2.12198 -0.00034 0.00180 0.00006 0.00190 2.12388 D1 -0.96631 0.00081 -0.00743 -0.01718 -0.02495 -0.99126 D2 0.90754 -0.00426 -0.04134 -0.01419 -0.05518 0.85237 D3 3.11379 -0.00024 -0.02164 -0.01515 -0.03681 3.07698 D4 2.83454 0.00007 -0.00531 0.01805 0.01334 2.84788 D5 0.91762 0.00307 0.02264 0.01447 0.03664 0.95426 D6 -1.32183 -0.00058 -0.00174 0.01533 0.01347 -1.30835 D7 1.05437 0.00282 0.01990 0.00553 0.02506 1.07943 D8 2.93774 -0.00228 -0.01470 0.00972 -0.00462 2.93312 D9 -1.09277 0.00074 0.00962 0.00802 0.01765 -1.07512 D10 3.11214 -0.00063 -0.00450 0.00685 0.00290 3.11504 D11 1.19090 0.00115 0.01418 0.00750 0.02115 1.21205 D12 -1.03719 0.00103 0.00426 0.00843 0.01268 -1.02451 D13 -0.91450 0.00246 0.02048 0.00453 0.02476 -0.88974 D14 0.94120 -0.00310 -0.01434 0.00643 -0.00777 0.93342 D15 -3.10113 0.00171 0.01207 0.00362 0.01579 -3.08533 D16 -3.05040 0.00029 0.01139 0.01793 0.02964 -3.02076 D17 1.37242 0.00476 0.04175 0.01949 0.06109 1.43350 D18 -0.82202 -0.00040 0.01749 0.01946 0.03679 -0.78523 D19 -3.12002 -0.00055 -0.02099 -0.00346 -0.02443 3.13873 D20 1.07504 -0.00014 -0.01623 -0.00592 -0.02220 1.05284 D21 -1.01389 -0.00041 -0.01704 -0.00834 -0.02536 -1.03925 D22 1.38846 0.00088 0.06144 0.03528 0.10056 1.48902 D23 -2.91521 0.00048 0.04853 0.02283 0.06756 -2.84764 D24 -0.78699 0.00079 0.05634 0.03034 0.08664 -0.70035 D25 -1.21388 -0.00123 -0.05752 -0.04637 -0.10641 -1.32029 D26 3.03929 -0.00102 -0.04866 -0.04076 -0.08701 2.95229 D27 0.94402 -0.00021 -0.04441 -0.04083 -0.08514 0.85889 D28 -2.69930 -0.00018 0.08350 0.06144 0.14543 -2.55387 D29 -0.46962 0.00051 0.06794 0.08921 0.15847 -0.31115 D30 1.53603 0.00137 0.08822 0.07741 0.16522 1.70125 D31 2.80581 -0.00003 -0.01671 -0.03010 -0.04778 2.75803 D32 0.68501 -0.00040 -0.01143 -0.03245 -0.04629 0.63872 D33 -1.35583 -0.00019 -0.01107 -0.03410 -0.04586 -1.40169 D34 1.21349 -0.00007 0.00203 -0.03101 -0.03139 1.18210 D35 -0.92481 -0.00036 0.00262 -0.04896 -0.04396 -0.96877 D36 -2.99958 -0.00041 0.00928 -0.04155 -0.03202 -3.03159 D37 -1.81890 0.00018 0.01473 -0.01564 -0.00346 -1.82236 D38 2.32599 -0.00011 0.01533 -0.03359 -0.01603 2.30996 D39 0.25122 -0.00016 0.02198 -0.02617 -0.00409 0.24714 D40 0.06810 -0.00013 0.04788 -0.04759 0.00002 0.06812 D41 -3.11444 0.00107 0.01173 0.04288 0.05456 -3.05987 D42 3.10043 -0.00065 0.03502 -0.06346 -0.02878 3.07165 D43 -0.08210 0.00056 -0.00112 0.02701 0.02576 -0.05634 D44 3.08786 -0.00035 -0.00985 -0.01969 -0.02989 3.05797 D45 -0.05487 -0.00046 -0.01384 -0.01890 -0.03288 -0.08775 D46 0.05737 0.00005 0.00434 -0.00536 -0.00114 0.05623 D47 -3.08537 -0.00005 0.00036 -0.00457 -0.00413 -3.08950 D48 -3.10992 0.00032 -0.03647 0.05435 0.01751 -3.09242 D49 0.07190 -0.00072 -0.00122 -0.03501 -0.03618 0.03573 D50 -0.00162 0.00024 -0.04126 0.05491 0.01339 0.01178 D51 -3.10297 -0.00080 -0.00601 -0.03445 -0.04029 3.13992 D52 3.11435 0.00025 0.00412 0.01043 0.01466 3.12900 D53 -0.02899 0.00028 0.00082 0.01866 0.01952 -0.00947 D54 0.00646 0.00034 0.00902 0.00978 0.01879 0.02525 D55 -3.13687 0.00037 0.00572 0.01801 0.02365 -3.11322 D56 1.27329 -0.00005 0.03629 -0.01510 0.02191 1.29520 D57 -2.98809 0.00041 0.02952 -0.01709 0.01181 -2.97628 D58 -0.85878 0.00029 0.03079 -0.01380 0.01685 -0.84192 D59 -2.92296 -0.00041 0.02626 -0.01096 0.01600 -2.90696 D60 -0.90116 0.00006 0.01948 -0.01295 0.00590 -0.89526 D61 1.22816 -0.00006 0.02076 -0.00965 0.01094 1.23910 D62 -0.83633 -0.00014 0.03746 -0.01049 0.02774 -0.80859 D63 1.18548 0.00033 0.03068 -0.01248 0.01764 1.20312 D64 -2.96839 0.00021 0.03196 -0.00919 0.02268 -2.94572 D65 2.12698 -0.00136 -0.10696 -0.12673 -0.23456 1.89243 D66 0.05939 -0.00004 -0.09412 -0.10764 -0.20204 -0.14265 D67 -1.99332 -0.00013 -0.09290 -0.12338 -0.21589 -2.20921 D68 -2.01129 -0.00103 -0.11540 -0.10736 -0.22339 -2.23467 D69 2.20430 0.00029 -0.10256 -0.08826 -0.19087 2.01344 D70 0.15160 0.00021 -0.10134 -0.10400 -0.20472 -0.05312 D71 0.07921 -0.00209 -0.12920 -0.11758 -0.24666 -0.16744 D72 -1.98838 -0.00078 -0.11637 -0.09849 -0.21414 -2.20252 D73 2.24210 -0.00086 -0.11515 -0.11423 -0.22799 2.01411 D74 -2.73719 0.00091 -0.04118 -0.03341 -0.07372 -2.81091 D75 -0.62200 0.00039 -0.04916 -0.03459 -0.08288 -0.70489 D76 1.37221 -0.00078 -0.06357 -0.04271 -0.10638 1.26583 D77 1.46730 0.00121 -0.03030 -0.03468 -0.06471 1.40260 D78 -2.70069 0.00069 -0.03827 -0.03586 -0.07387 -2.77456 D79 -0.70648 -0.00047 -0.05269 -0.04398 -0.09737 -0.80384 D80 -0.67191 0.00095 -0.03613 -0.03375 -0.06999 -0.74190 D81 1.44328 0.00042 -0.04410 -0.03493 -0.07915 1.36413 D82 -2.84569 -0.00074 -0.05852 -0.04305 -0.10265 -2.94834 D83 0.40193 0.00117 0.09868 0.09906 0.19791 0.59984 D84 -1.74114 0.00057 0.09470 0.10095 0.19512 -1.54602 D85 2.52933 0.00140 0.10651 0.10573 0.21316 2.74249 D86 2.47414 0.00039 0.08742 0.08234 0.16902 2.64317 D87 0.33108 -0.00021 0.08344 0.08423 0.16623 0.49731 D88 -1.68164 0.00062 0.09525 0.08901 0.18427 -1.49736 D89 -1.73281 0.00003 0.08380 0.09523 0.17802 -1.55479 D90 2.40730 -0.00057 0.07983 0.09712 0.17523 2.58254 D91 0.39459 0.00026 0.09164 0.10190 0.19328 0.58786 D92 3.13509 0.00015 -0.00231 0.01520 0.01297 -3.13513 D93 -0.01214 0.00003 -0.00051 0.00293 0.00244 -0.00970 D94 -0.00466 0.00012 0.00116 0.00649 0.00779 0.00313 D95 3.13130 -0.00000 0.00296 -0.00579 -0.00274 3.12856 D96 -0.01077 -0.00026 -0.00372 -0.01256 -0.01631 -0.02709 D97 3.13662 -0.00013 -0.00553 0.00007 -0.00539 3.13123 D98 3.13203 -0.00015 0.00040 -0.01340 -0.01309 3.11894 D99 -0.00377 -0.00002 -0.00141 -0.00077 -0.00216 -0.00593 Item Value Threshold Converged? Maximum Force 0.027405 0.002500 NO RMS Force 0.005204 0.001667 NO Maximum Displacement 0.909400 0.010000 NO RMS Displacement 0.178964 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.981225 0.000000 3 O 1.616253 1.611375 0.000000 4 O 1.585584 3.364195 2.492613 0.000000 5 O 1.596433 3.379985 2.551770 2.463408 0.000000 6 O 4.083255 1.593655 2.472166 4.625457 4.713386 7 O 3.432869 1.599003 2.468158 3.043233 4.046343 8 O 6.917787 7.976342 7.668824 5.364077 7.389722 9 O 5.684744 7.664450 6.881786 4.415737 6.114795 10 O 4.420453 5.087424 5.019201 2.953466 4.544630 11 O 1.471165 4.129449 2.541517 2.624718 2.618565 12 O 3.630756 1.469549 2.629819 4.109184 3.344315 13 O 6.338262 7.367262 7.270479 5.215229 5.789617 14 O 9.490425 9.146385 9.806572 8.497697 8.733022 15 N 6.609310 6.867624 7.118080 5.242512 6.406502 16 N 7.743906 7.983182 8.324984 6.664164 7.064817 17 C 2.637753 4.653907 3.856217 1.435557 2.962337 18 C 5.816359 6.369908 6.395752 4.310221 5.927451 19 C 3.920420 5.334605 4.830549 2.405535 4.325782 20 C 6.294705 7.422743 7.149292 4.787019 6.491859 21 C 5.180169 6.832100 6.273871 3.795544 5.395074 22 C 6.757450 7.301683 7.454550 5.557231 6.260456 23 C 8.538028 8.314361 8.893147 7.447570 7.908588 24 C 7.423254 7.145782 7.670433 6.091814 7.241561 25 C 8.327462 7.852633 8.520707 7.117543 7.944335 26 H 2.180791 3.547859 2.784949 3.348158 0.968161 27 H 4.160947 2.172118 2.600160 4.620218 5.082974 28 H 4.320467 2.146811 3.345400 3.852856 4.735116 29 H 7.800147 8.677897 8.486371 6.232185 8.215686 30 H 5.326673 7.608602 6.665832 4.261882 5.724608 31 H 8.070002 8.475116 8.749072 7.111945 7.230854 32 H 2.896221 5.385794 4.322645 2.071060 3.363593 33 H 2.901730 4.787070 4.138530 2.078433 2.597552 34 H 6.260449 6.492199 6.634373 4.716776 6.564587 35 H 4.111572 5.386220 4.843056 2.573877 4.870383 36 H 7.113471 8.284108 8.038060 5.669106 7.131785 37 H 5.285696 7.040955 6.490286 4.077335 5.183867 38 H 7.485216 7.014822 7.589387 6.099404 7.514853 39 H 9.076072 8.296901 9.114548 7.890041 8.731119 6 7 8 9 10 6 O 0.000000 7 O 2.554367 0.000000 8 O 9.137475 6.736160 0.000000 9 O 8.900081 6.849672 2.656651 0.000000 10 O 6.477660 4.062034 3.312875 3.613369 0.000000 11 O 4.875953 4.653485 7.560020 5.962431 5.522899 12 O 2.551855 2.620345 8.611078 8.281380 5.448862 13 O 8.915242 6.682988 4.353324 4.283531 3.009832 14 O 10.523932 8.407776 7.482435 8.536570 6.046836 15 N 8.264062 5.786771 3.606318 4.796045 2.339494 16 N 9.477369 7.229810 5.634508 6.334466 4.170754 17 C 6.013644 4.221696 4.528381 3.236306 2.400920 18 C 7.701389 5.194533 2.450450 3.642035 1.418276 19 C 6.650120 4.455916 3.070977 2.490341 1.430022 20 C 8.743679 6.324533 1.415774 2.441668 2.419045 21 C 8.181275 5.977319 2.421240 1.410220 2.339795 22 C 8.806346 6.470314 4.392922 4.974257 2.963616 23 C 9.711315 7.473617 6.297915 7.400877 4.880867 24 C 8.428940 5.965567 4.444999 6.033976 3.292976 25 C 9.138504 6.801271 5.692629 7.193127 4.435724 26 H 4.711661 4.534166 8.357446 7.039970 5.470681 27 H 0.968663 2.726033 8.978747 8.748162 6.584335 28 H 2.917072 0.968683 6.972089 7.384307 4.289734 29 H 9.829395 7.369697 0.969020 3.509713 3.935504 30 H 8.842458 6.979460 3.615337 0.969492 4.036335 31 H 10.007942 7.871860 6.323970 6.718666 4.842790 32 H 6.634062 5.076382 4.795064 2.927878 3.337024 33 H 6.273433 4.536928 5.039125 3.767842 2.553971 34 H 7.676717 5.132535 2.384665 4.182660 2.070763 35 H 6.514654 4.357153 2.907641 2.640285 2.096837 36 H 9.664554 7.239094 2.079809 2.949725 3.213291 37 H 8.488993 6.358075 3.308759 2.085844 2.674767 38 H 8.164481 5.677648 4.279521 6.157003 3.416002 39 H 9.473122 7.209309 6.452907 8.136884 5.289724 11 12 13 14 15 11 O 0.000000 12 O 4.874557 0.000000 13 O 7.334108 7.239109 0.000000 14 O 10.814082 8.571667 4.561007 0.000000 15 N 7.776867 6.912628 2.312245 4.057926 0.000000 16 N 8.956962 7.606266 2.280493 2.282382 2.338484 17 C 3.399741 5.158335 4.109130 7.920544 4.550813 18 C 6.851848 6.704949 2.791061 5.512531 1.458322 19 C 4.715384 5.909588 3.580190 7.302661 3.509601 20 C 7.068607 7.855175 2.948511 6.437832 2.582791 21 C 5.791037 7.297057 3.045482 7.219196 3.483713 22 C 7.893962 7.139690 1.219388 3.588753 1.404657 23 C 9.840961 7.889362 3.606977 1.219352 2.841069 24 C 8.683357 7.134635 3.551138 3.571843 1.383627 25 C 9.649508 7.616163 4.065446 2.389952 2.406413 26 H 2.915335 3.298019 6.587159 9.306096 7.253763 27 H 4.764880 3.396050 9.201216 11.033574 8.484738 28 H 5.593935 2.777694 6.804105 7.983848 5.672698 29 H 8.497183 9.264367 4.650061 7.297929 3.678195 30 H 5.433534 8.203530 4.593283 9.021772 5.417173 31 H 9.236840 7.986971 2.464467 2.480154 3.242895 32 H 3.161441 5.964012 4.703020 8.809670 5.394018 33 H 3.807397 4.972740 3.534806 7.304963 4.359430 34 H 7.288797 6.962647 3.845317 5.929281 2.057952 35 H 4.758905 6.200674 4.570502 8.069717 4.130174 36 H 7.888310 8.585229 2.626012 6.048799 2.662877 37 H 5.932673 7.304354 2.328858 6.799440 3.494490 38 H 8.721608 7.176204 4.385775 4.502066 2.079354 39 H 10.431985 8.042025 5.144227 2.691481 3.386494 16 17 18 19 20 16 N 0.000000 17 C 5.877209 0.000000 18 C 3.683870 3.611369 0.000000 19 C 5.258268 1.511800 2.305382 0.000000 20 C 4.418542 3.765581 1.565390 2.396147 0.000000 21 C 5.027061 2.556444 2.411979 1.544235 1.542055 22 C 1.381176 4.667217 2.463897 3.936857 3.105621 23 C 1.405911 6.849459 4.295744 6.140645 5.261141 24 C 2.678253 5.640897 2.462199 4.599088 3.721028 25 C 2.383586 6.676218 3.722161 5.778511 4.890122 26 H 7.753277 3.919670 6.850548 5.293716 7.446760 27 H 9.889821 6.046548 7.775563 6.615911 8.724056 28 H 7.041753 4.889159 5.264461 4.943863 6.551699 29 H 5.626050 5.412946 2.807114 3.934096 1.943727 30 H 6.771368 3.046987 4.323790 2.779380 3.267590 31 H 1.012343 6.248167 4.480434 5.801242 5.036043 32 H 6.678922 1.098005 4.374615 2.143147 4.167067 33 H 5.270614 1.094266 3.746355 2.146666 4.016308 34 H 4.395733 4.265417 1.098355 2.879393 2.144297 35 H 6.120391 2.152140 2.748131 1.100315 2.763051 36 H 4.029268 4.530102 2.221420 3.314543 1.091813 37 H 4.531468 2.696885 2.826411 2.165621 2.139611 38 H 3.757428 5.812039 2.578426 4.662944 3.873518 39 H 3.369595 7.572845 4.585271 6.659497 5.794255 21 22 23 24 25 21 C 0.000000 22 C 3.651857 0.000000 23 C 6.076001 2.512324 0.000000 24 C 4.764189 2.423324 2.427800 0.000000 25 C 5.889497 2.846763 1.454303 1.348329 0.000000 26 H 6.345632 7.049809 8.560870 8.034252 8.653752 27 H 8.151916 9.118201 10.152668 8.681356 9.497369 28 H 6.407387 6.423253 7.107161 5.630936 6.355741 29 H 3.241563 4.521610 6.153004 4.319586 5.489552 30 H 1.940997 5.433628 7.920562 6.704923 7.819742 31 H 5.464325 2.027755 2.065025 3.690271 3.302634 32 H 2.731076 5.429441 7.742094 6.563161 7.621937 33 H 2.875743 4.181703 6.317417 5.482148 6.352369 34 H 3.168341 3.343229 4.721280 2.480329 3.828099 35 H 2.167100 4.804500 6.877245 5.048551 6.321019 36 H 2.181887 2.839059 4.947128 3.811677 4.785765 37 H 1.097886 3.227944 5.738064 4.866398 5.816168 38 H 4.986976 3.361559 3.429185 1.082018 2.130395 39 H 6.855684 3.925747 2.183410 2.123914 1.079076 26 27 28 29 30 26 H 0.000000 27 H 5.168449 0.000000 28 H 5.188278 3.207259 0.000000 29 H 9.179805 9.687338 7.503521 0.000000 30 H 6.601875 8.700147 7.601642 4.476373 0.000000 31 H 7.855979 10.465685 7.730528 6.350789 7.053809 32 H 4.239638 6.578191 5.825207 5.730690 2.449117 33 H 3.520482 6.466290 5.106192 5.845673 3.538701 34 H 7.480698 7.672229 5.110878 2.574314 4.952002 35 H 5.817460 6.327839 4.885507 3.806553 3.021777 36 H 8.061727 9.701151 7.415834 2.213501 3.714657 37 H 6.087505 8.566822 6.769619 3.991592 2.268392 38 H 8.325093 8.330381 5.295848 4.116567 6.888909 39 H 9.405345 9.841101 6.642541 6.172419 8.795088 31 32 33 34 35 31 H 0.000000 32 H 6.974161 0.000000 33 H 5.513073 1.790238 0.000000 34 H 5.289659 5.022540 4.576988 0.000000 35 H 6.747245 2.552505 3.053148 2.923433 0.000000 36 H 4.541026 4.878527 4.582970 2.871667 3.815513 37 H 4.791522 2.869089 2.594461 3.794980 3.062248 38 H 4.768818 6.732613 5.840959 2.123766 4.879092 39 H 4.210608 8.548812 7.290946 4.493707 7.107918 36 37 38 39 36 H 0.000000 37 H 2.329362 0.000000 38 H 4.168032 5.309600 0.000000 39 H 5.727979 6.850072 2.489913 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.292698 0.821874 -0.840019 2 15 0 -3.651928 -1.783159 0.564423 3 8 0 -4.033835 -0.303991 0.051842 4 8 0 -1.944353 1.052140 -0.038134 5 8 0 -2.764503 0.049418 -2.133434 6 8 0 -4.946460 -2.151338 1.417868 7 8 0 -2.502251 -1.437534 1.620642 8 8 0 2.674925 2.854628 2.007991 9 8 0 1.293736 4.052058 0.080228 10 8 0 0.900731 0.486861 0.517673 11 8 0 -4.177653 1.975981 -1.061869 12 8 0 -3.342123 -2.788751 -0.461432 13 8 0 2.985967 0.519001 -1.652545 14 8 0 5.176109 -3.450209 -1.151113 15 7 0 3.071257 -0.384996 0.473952 16 7 0 4.093655 -1.449717 -1.339769 17 6 0 -0.815327 1.704851 -0.638211 18 6 0 2.213753 0.657427 1.025989 19 6 0 0.312099 1.781271 0.366085 20 6 0 2.643536 2.143145 0.784382 21 6 0 1.490211 2.666657 -0.095226 22 6 0 3.359351 -0.365435 -0.900705 23 6 0 4.542646 -2.562022 -0.606441 24 6 0 3.452406 -1.457552 1.260572 25 6 0 4.164052 -2.504562 0.796543 26 1 0 -3.463807 -0.345915 -2.673824 27 1 0 -5.191587 -1.473493 2.064974 28 1 0 -2.080270 -2.243906 1.952372 29 1 0 3.541672 2.704144 2.414322 30 1 0 0.685975 4.356170 -0.611190 31 1 0 4.306793 -1.448448 -2.329420 32 1 0 -1.107712 2.720492 -0.935867 33 1 0 -0.490458 1.145012 -1.520513 34 1 0 2.217863 0.516635 2.115276 35 1 0 -0.065735 2.162697 1.326527 36 1 0 3.596091 2.216524 0.255884 37 1 0 1.738224 2.416056 -1.134958 38 1 0 3.135262 -1.390512 2.292894 39 1 0 4.454029 -3.321981 1.438526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2522344 0.1064438 0.0871078 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2822.4199040756 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.42582213 A.U. after 16 cycles Convg = 0.7805D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010241995 RMS 0.001882528 Step number 6 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.23D-01 RLast= 9.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00388 0.00836 0.01254 0.01343 Eigenvalues --- 0.01358 0.02041 0.02452 0.02506 0.02588 Eigenvalues --- 0.02653 0.02666 0.02737 0.02796 0.02851 Eigenvalues --- 0.02968 0.02995 0.03683 0.04237 0.04810 Eigenvalues --- 0.05043 0.05120 0.05201 0.05286 0.05324 Eigenvalues --- 0.05333 0.05417 0.05455 0.05521 0.05601 Eigenvalues --- 0.05807 0.05841 0.05977 0.06570 0.07865 Eigenvalues --- 0.08440 0.09815 0.11633 0.12938 0.13795 Eigenvalues --- 0.13857 0.13961 0.14683 0.14778 0.15200 Eigenvalues --- 0.15489 0.15994 0.15998 0.16000 0.16001 Eigenvalues --- 0.16004 0.16008 0.16030 0.16189 0.17050 Eigenvalues --- 0.17525 0.19548 0.19700 0.21386 0.21522 Eigenvalues --- 0.21973 0.22056 0.22125 0.22325 0.23364 Eigenvalues --- 0.24448 0.24619 0.25002 0.25017 0.25141 Eigenvalues --- 0.25487 0.26113 0.27069 0.27392 0.28011 Eigenvalues --- 0.33613 0.33925 0.34198 0.34293 0.34301 Eigenvalues --- 0.34650 0.38011 0.38208 0.40592 0.41506 Eigenvalues --- 0.41585 0.48542 0.49143 0.49784 0.50586 Eigenvalues --- 0.51188 0.51363 0.52941 0.55115 0.56033 Eigenvalues --- 0.61001 0.61909 0.63195 0.67325 0.77073 Eigenvalues --- 0.77179 0.80911 0.91918 0.93843 0.93894 Eigenvalues --- 0.95360 0.96095 0.98359 0.99894 0.99978 Eigenvalues --- 1.029131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.539 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.29669 -0.29669 Cosine: 0.539 > 0.500 Length: 1.847 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05313366 RMS(Int)= 0.00112183 Iteration 2 RMS(Cart)= 0.00151896 RMS(Int)= 0.00042451 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00042450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05427 0.00932 0.01279 0.01654 0.02933 3.08361 R2 2.99632 0.00640 0.01047 0.01247 0.02294 3.01926 R3 3.01682 0.01009 0.01304 0.01776 0.03080 3.04762 R4 2.78010 0.00149 0.00089 0.00100 0.00190 2.78199 R5 3.04506 0.00850 0.01245 0.01552 0.02798 3.07303 R6 3.01157 0.00967 0.01238 0.01624 0.02862 3.04019 R7 3.02168 0.01024 0.01336 0.01787 0.03123 3.05291 R8 2.77705 0.00104 0.00089 0.00067 0.00156 2.77860 R9 2.71281 0.00471 0.00950 0.01297 0.02247 2.73528 R10 1.82956 0.00303 0.00584 0.00539 0.01123 1.84079 R11 1.83051 0.00324 0.00582 0.00548 0.01130 1.84180 R12 1.83055 0.00309 0.00612 0.00564 0.01177 1.84231 R13 2.67542 0.00023 -0.00094 -0.00021 -0.00115 2.67427 R14 1.83118 -0.00015 -0.00084 -0.00040 -0.00124 1.82994 R15 2.66493 0.00075 -0.00165 0.00106 -0.00060 2.66433 R16 1.83208 -0.00037 -0.00075 -0.00086 -0.00161 1.83046 R17 2.68015 -0.00029 -0.00145 -0.00556 -0.00695 2.67320 R18 2.70235 0.00159 0.00196 0.00752 0.00976 2.71211 R19 2.30431 0.00052 -0.00056 -0.00058 -0.00113 2.30317 R20 2.30424 0.00026 -0.00160 -0.00149 -0.00309 2.30115 R21 2.75583 0.00354 0.00483 0.01291 0.01775 2.77358 R22 2.65442 0.00054 0.00474 0.00177 0.00663 2.66105 R23 2.61468 0.00099 0.00167 0.00147 0.00313 2.61781 R24 2.61004 0.00078 0.00351 0.00088 0.00451 2.61455 R25 2.65679 0.00360 0.00771 0.00842 0.01615 2.67294 R26 1.91305 0.00171 0.00480 0.00324 0.00803 1.92108 R27 2.85689 -0.00045 -0.00206 -0.00210 -0.00416 2.85273 R28 2.07493 -0.00025 -0.00006 -0.00119 -0.00124 2.07369 R29 2.06786 -0.00002 -0.00040 -0.00051 -0.00091 2.06695 R30 2.95816 0.00047 0.00224 -0.00125 0.00082 2.95897 R31 2.07559 -0.00038 -0.00047 -0.00154 -0.00201 2.07358 R32 2.91818 -0.00071 -0.00051 0.00092 0.00037 2.91856 R33 2.07929 -0.00046 -0.00025 -0.00203 -0.00228 2.07702 R34 2.91406 -0.00143 -0.00242 -0.00300 -0.00552 2.90854 R35 2.06323 0.00149 -0.00016 0.00545 0.00529 2.06852 R36 2.07470 -0.00197 -0.00057 -0.00768 -0.00825 2.06646 R37 2.74823 0.00115 0.00616 0.00292 0.00895 2.75719 R38 2.54797 0.00052 -0.00031 0.00016 -0.00028 2.54769 R39 2.04472 0.00190 0.00573 0.00407 0.00980 2.05452 R40 2.03916 0.00180 0.00555 0.00396 0.00951 2.04867 A1 1.78445 -0.00079 -0.00538 -0.00348 -0.00895 1.77551 A2 1.83561 -0.00001 -0.00332 -0.00139 -0.00481 1.83080 A3 1.93247 -0.00005 0.00072 -0.00091 -0.00015 1.93232 A4 1.77078 -0.00041 -0.00552 -0.00175 -0.00738 1.76340 A5 2.06448 0.00046 0.00542 0.00362 0.00905 2.07352 A6 2.04478 0.00058 0.00585 0.00272 0.00857 2.05334 A7 1.76186 -0.00081 -0.00601 -0.00564 -0.01171 1.75015 A8 1.75393 -0.00082 -0.00642 -0.00380 -0.01029 1.74365 A9 2.04435 0.00014 0.00353 0.00259 0.00616 2.05051 A10 1.85484 0.00040 -0.00179 0.00045 -0.00149 1.85335 A11 1.96817 0.00079 0.00422 0.00475 0.00896 1.97713 A12 2.04592 0.00007 0.00413 0.00009 0.00421 2.05013 A13 2.35504 -0.00067 0.00327 -0.00721 -0.00394 2.35110 A14 2.12166 -0.00171 -0.00962 -0.01472 -0.02434 2.09732 A15 1.99414 -0.00053 -0.00794 -0.01027 -0.01821 1.97594 A16 1.98411 -0.00031 -0.00948 -0.01165 -0.02112 1.96299 A17 1.93851 0.00035 -0.00819 -0.00298 -0.01117 1.92735 A18 1.87989 0.00123 0.00298 0.01014 0.01312 1.89301 A19 1.88259 0.00004 0.00205 0.00029 0.00233 1.88493 A20 1.88621 0.00115 0.00441 0.01967 0.02178 1.90799 A21 2.07271 0.00351 -0.00005 0.02032 0.02011 2.09281 A22 2.09540 -0.00302 -0.00200 -0.01479 -0.01696 2.07845 A23 2.10677 -0.00047 0.00114 -0.00479 -0.00343 2.10334 A24 2.24602 0.00072 0.00458 0.00362 0.00847 2.25449 A25 2.00613 -0.00034 -0.00210 -0.00103 -0.00327 2.00287 A26 2.03048 -0.00037 -0.00251 -0.00243 -0.00508 2.02540 A27 1.90902 -0.00036 -0.00226 -0.00395 -0.00622 1.90280 A28 1.90123 0.00003 -0.00080 -0.00198 -0.00278 1.89845 A29 1.91549 0.00004 -0.00097 -0.00214 -0.00311 1.91239 A30 1.90913 -0.00010 0.00096 0.00005 0.00098 1.91011 A31 1.91781 0.00021 0.00143 0.00271 0.00411 1.92192 A32 1.91104 0.00017 0.00165 0.00526 0.00689 1.91792 A33 1.89941 0.00196 0.00055 0.01942 0.02056 1.91997 A34 1.88915 -0.00238 0.00131 -0.00968 -0.01032 1.87883 A35 1.92143 -0.00011 0.00256 -0.00965 -0.00652 1.91491 A36 2.04718 0.00110 0.00206 0.01249 0.01522 2.06239 A37 1.85625 -0.00215 -0.00635 -0.02637 -0.03296 1.82329 A38 1.84804 0.00153 -0.00007 0.01183 0.01206 1.86010 A39 1.90883 0.00065 -0.00166 -0.00301 -0.00433 1.90450 A40 1.80967 0.00025 -0.00222 0.01815 0.01464 1.82431 A41 1.94185 -0.00098 0.00189 -0.01223 -0.01002 1.93183 A42 1.98174 -0.00051 0.00141 -0.00343 -0.00103 1.98071 A43 1.91910 0.00027 0.00036 -0.00167 -0.00163 1.91747 A44 1.90073 0.00027 0.00018 0.00261 0.00264 1.90337 A45 1.92800 -0.00115 -0.00361 -0.02067 -0.02391 1.90409 A46 1.91661 -0.00209 -0.00504 -0.02353 -0.02799 1.88862 A47 1.94468 0.00110 0.00493 -0.00100 0.00373 1.94841 A48 1.77717 0.00264 -0.00409 0.02851 0.02207 1.79923 A49 1.95847 -0.00081 0.00244 0.00208 0.00474 1.96321 A50 1.93221 0.00033 0.00454 0.01607 0.02104 1.95325 A51 2.00402 0.00038 0.00422 0.00123 0.00636 2.01038 A52 1.94631 0.00047 -0.00063 -0.00525 -0.00521 1.94109 A53 1.95362 0.00027 0.00563 0.00494 0.01013 1.96374 A54 1.77782 -0.00080 -0.00632 0.01285 0.00442 1.78224 A55 1.90115 0.00006 -0.00118 -0.00686 -0.00794 1.89321 A56 1.86895 -0.00053 -0.00312 -0.00717 -0.00973 1.85922 A57 2.15400 -0.00030 0.00035 0.00162 0.00076 2.15477 A58 2.13672 0.00049 0.00330 -0.00065 0.00144 2.13816 A59 1.99239 -0.00016 -0.00345 0.00016 -0.00389 1.98850 A60 2.10506 0.00036 0.00056 0.00021 0.00075 2.10581 A61 2.20800 0.00093 0.00462 0.00526 0.00986 2.21786 A62 1.97013 -0.00129 -0.00518 -0.00544 -0.01061 1.95952 A63 2.15517 0.00115 0.00156 0.00618 0.00774 2.16291 A64 1.99724 -0.00044 -0.00518 -0.00190 -0.00710 1.99015 A65 2.13076 -0.00071 0.00363 -0.00428 -0.00066 2.13010 A66 2.09450 0.00003 0.00177 -0.00018 0.00146 2.09595 A67 2.06469 0.00006 -0.00236 0.00033 -0.00199 2.06270 A68 2.12388 -0.00009 0.00056 0.00002 0.00062 2.12450 D1 -0.99126 -0.00082 -0.00740 -0.02833 -0.03579 -1.02705 D2 0.85237 -0.00153 -0.01637 -0.03184 -0.04815 0.80422 D3 3.07698 -0.00084 -0.01092 -0.02998 -0.04091 3.03607 D4 2.84788 0.00109 0.00396 0.02738 0.03144 2.87932 D5 0.95426 0.00145 0.01087 0.03037 0.04117 0.99543 D6 -1.30835 0.00069 0.00400 0.02568 0.02965 -1.27871 D7 1.07943 0.00092 0.00744 0.01439 0.02176 1.10119 D8 2.93312 -0.00007 -0.00137 0.00964 0.00832 2.94144 D9 -1.07512 0.00061 0.00524 0.01487 0.02011 -1.05501 D10 3.11504 0.00034 0.00086 0.01099 0.01197 3.12700 D11 1.21205 0.00035 0.00628 0.01302 0.01917 1.23123 D12 -1.02451 0.00082 0.00376 0.01427 0.01803 -1.00647 D13 -0.88974 0.00070 0.00735 0.01151 0.01880 -0.87094 D14 0.93342 -0.00036 -0.00231 0.00557 0.00329 0.93671 D15 -3.08533 0.00063 0.00469 0.00951 0.01423 -3.07110 D16 -3.02076 0.00112 0.00879 0.03245 0.04129 -2.97947 D17 1.43350 0.00217 0.01812 0.03973 0.05782 1.49133 D18 -0.78523 0.00070 0.01091 0.03282 0.04372 -0.74152 D19 3.13873 -0.00026 -0.00725 -0.00996 -0.01721 3.12152 D20 1.05284 0.00006 -0.00659 -0.00650 -0.01310 1.03974 D21 -1.03925 -0.00019 -0.00752 -0.01043 -0.01794 -1.05719 D22 1.48902 -0.00046 0.02984 0.03609 0.06653 1.55555 D23 -2.84764 0.00094 0.02005 0.04629 0.06569 -2.78195 D24 -0.70035 0.00064 0.02571 0.04956 0.07532 -0.62503 D25 -1.32029 -0.00112 -0.03157 -0.07559 -0.10801 -1.42830 D26 2.95229 -0.00067 -0.02581 -0.08920 -0.11418 2.83811 D27 0.85889 -0.00050 -0.02526 -0.07980 -0.10505 0.75384 D28 -2.55387 -0.00105 0.04315 -0.02617 0.01713 -2.53674 D29 -0.31115 0.00004 0.04702 -0.00371 0.04362 -0.26753 D30 1.70125 0.00047 0.04902 -0.00021 0.04876 1.75001 D31 2.75803 -0.00039 -0.01418 -0.04503 -0.05975 2.69828 D32 0.63872 -0.00026 -0.01373 -0.04969 -0.06460 0.57413 D33 -1.40169 -0.00025 -0.01360 -0.05715 -0.07108 -1.47277 D34 1.18210 0.00043 -0.00931 0.05875 0.04900 1.23109 D35 -0.96877 0.00118 -0.01304 0.04619 0.03353 -0.93524 D36 -3.03159 0.00015 -0.00950 0.04302 0.03362 -2.99798 D37 -1.82236 0.00030 -0.00103 0.05306 0.05157 -1.77079 D38 2.30996 0.00105 -0.00476 0.04050 0.03610 2.34607 D39 0.24714 0.00002 -0.00121 0.03734 0.03619 0.28332 D40 0.06812 0.00169 0.00001 0.07301 0.07307 0.14118 D41 -3.05987 -0.00028 0.01619 -0.01927 -0.00304 -3.06292 D42 3.07165 0.00162 -0.00854 0.07794 0.06940 3.14105 D43 -0.05634 -0.00036 0.00764 -0.01434 -0.00671 -0.06305 D44 3.05797 0.00044 -0.00887 0.00676 -0.00208 3.05589 D45 -0.08775 0.00033 -0.00975 0.00469 -0.00502 -0.09278 D46 0.05623 -0.00001 -0.00034 -0.00101 -0.00135 0.05487 D47 -3.08950 -0.00011 -0.00122 -0.00308 -0.00430 -3.09380 D48 -3.09242 -0.00138 0.00519 -0.06943 -0.06418 3.12659 D49 0.03573 0.00057 -0.01073 0.02185 0.01111 0.04684 D50 0.01178 -0.00130 0.00397 -0.06388 -0.05985 -0.04808 D51 3.13992 0.00064 -0.01195 0.02739 0.01544 -3.12783 D52 3.12900 -0.00016 0.00435 -0.00484 -0.00047 3.12853 D53 -0.00947 -0.00029 0.00579 -0.01176 -0.00594 -0.01541 D54 0.02525 -0.00023 0.00558 -0.01048 -0.00489 0.02037 D55 -3.11322 -0.00037 0.00702 -0.01740 -0.01035 -3.12357 D56 1.29520 -0.00026 0.00650 -0.00490 0.00204 1.29724 D57 -2.97628 0.00017 0.00351 0.01366 0.01680 -2.95948 D58 -0.84192 0.00036 0.00500 0.01338 0.01830 -0.82363 D59 -2.90696 -0.00050 0.00475 -0.00965 -0.00447 -2.91143 D60 -0.89526 -0.00007 0.00175 0.00891 0.01030 -0.88496 D61 1.23910 0.00012 0.00325 0.00864 0.01179 1.25089 D62 -0.80859 -0.00021 0.00823 -0.00147 0.00722 -0.80137 D63 1.20312 0.00021 0.00523 0.01709 0.02198 1.22509 D64 -2.94572 0.00041 0.00673 0.01682 0.02347 -2.92224 D65 1.89243 -0.00099 -0.06959 0.03524 -0.03453 1.85789 D66 -0.14265 0.00052 -0.05994 0.05606 -0.00371 -0.14636 D67 -2.20921 -0.00102 -0.06405 0.01977 -0.04417 -2.25338 D68 -2.23467 0.00047 -0.06628 0.06247 -0.00404 -2.23871 D69 2.01344 0.00197 -0.05663 0.08328 0.02679 2.04023 D70 -0.05312 0.00044 -0.06074 0.04700 -0.01367 -0.06680 D71 -0.16744 -0.00048 -0.07318 0.04510 -0.02806 -0.19550 D72 -2.20252 0.00103 -0.06353 0.06591 0.00277 -2.19975 D73 2.01411 -0.00051 -0.06764 0.02963 -0.03770 1.97641 D74 -2.81091 0.00134 -0.02187 0.08913 0.06746 -2.74345 D75 -0.70489 0.00157 -0.02459 0.09190 0.06738 -0.63751 D76 1.26583 0.00063 -0.03156 0.08723 0.05556 1.32139 D77 1.40260 0.00067 -0.01920 0.08312 0.06397 1.46657 D78 -2.77456 0.00090 -0.02192 0.08588 0.06389 -2.71067 D79 -0.80384 -0.00004 -0.02889 0.08121 0.05207 -0.75177 D80 -0.74190 0.00047 -0.02076 0.08571 0.06482 -0.67707 D81 1.36413 0.00070 -0.02348 0.08847 0.06474 1.42887 D82 -2.94834 -0.00024 -0.03046 0.08380 0.05292 -2.89542 D83 0.59984 0.00032 0.05872 -0.05740 0.00130 0.60114 D84 -1.54602 0.00012 0.05789 -0.06400 -0.00628 -1.55230 D85 2.74249 0.00059 0.06324 -0.05929 0.00420 2.74669 D86 2.64317 -0.00052 0.05015 -0.07629 -0.02666 2.61651 D87 0.49731 -0.00073 0.04932 -0.08289 -0.03424 0.46308 D88 -1.49736 -0.00025 0.05467 -0.07819 -0.02376 -1.52112 D89 -1.55479 0.00014 0.05282 -0.05082 0.00193 -1.55286 D90 2.58254 -0.00006 0.05199 -0.05742 -0.00565 2.57689 D91 0.58786 0.00042 0.05734 -0.05272 0.00482 0.59269 D92 -3.13513 -0.00032 0.00385 -0.01337 -0.00951 3.13855 D93 -0.00970 -0.00002 0.00072 -0.00191 -0.00118 -0.01088 D94 0.00313 -0.00017 0.00231 -0.00597 -0.00364 -0.00051 D95 3.12856 0.00013 -0.00081 0.00549 0.00469 3.13325 D96 -0.02709 0.00030 -0.00484 0.01180 0.00696 -0.02013 D97 3.13123 -0.00002 -0.00160 -0.00007 -0.00166 3.12957 D98 3.11894 0.00041 -0.00388 0.01401 0.01014 3.12908 D99 -0.00593 0.00009 -0.00064 0.00215 0.00153 -0.00440 Item Value Threshold Converged? Maximum Force 0.010242 0.002500 NO RMS Force 0.001883 0.001667 NO Maximum Displacement 0.220756 0.010000 NO RMS Displacement 0.053341 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.006771 0.000000 3 O 1.631775 1.626180 0.000000 4 O 1.597725 3.394966 2.505074 0.000000 5 O 1.612732 3.382948 2.572290 2.477918 0.000000 6 O 4.110043 1.608801 2.483165 4.652940 4.734428 7 O 3.458718 1.615529 2.481547 3.064160 4.043743 8 O 6.919055 8.030752 7.688827 5.358990 7.373943 9 O 5.713004 7.730033 6.911272 4.442539 6.179583 10 O 4.432509 5.166854 5.058874 2.952692 4.542781 11 O 1.472168 4.154979 2.555250 2.643213 2.640384 12 O 3.653714 1.470373 2.648310 4.147134 3.340574 13 O 6.454385 7.567839 7.431466 5.342649 5.879585 14 O 9.489448 9.210674 9.844296 8.506846 8.676142 15 N 6.610207 6.952378 7.161809 5.245678 6.359678 16 N 7.764134 8.080925 8.388107 6.695627 7.037481 17 C 2.640486 4.704891 3.878066 1.447446 2.975378 18 C 5.829572 6.460987 6.445693 4.319637 5.905148 19 C 3.925242 5.399590 4.856012 2.407984 4.333709 20 C 6.292795 7.496420 7.179521 4.787879 6.471124 21 C 5.178834 6.901055 6.296311 3.799381 5.409639 22 C 6.783268 7.411135 7.524789 5.595250 6.241835 23 C 8.537603 8.381775 8.931419 7.455920 7.852449 24 C 7.396071 7.192701 7.681679 6.062030 7.160006 25 C 8.296036 7.886196 8.524909 7.087998 7.855615 26 H 2.188188 3.545884 2.801490 3.363621 0.974104 27 H 4.160468 2.176415 2.583470 4.614098 5.083830 28 H 4.336304 2.158673 3.359618 3.864143 4.705435 29 H 7.822132 8.777116 8.540266 6.249804 8.215076 30 H 5.427446 7.747107 6.769849 4.365555 5.865162 31 H 8.114813 8.597828 8.837959 7.170133 7.233856 32 H 2.883079 5.417645 4.323870 2.078850 3.379291 33 H 2.901504 4.837023 4.163761 2.086183 2.602810 34 H 6.310547 6.607977 6.717501 4.756223 6.567081 35 H 4.107000 5.428028 4.847348 2.561982 4.870156 36 H 7.110413 8.366574 8.072644 5.674194 7.110515 37 H 5.257567 7.109046 6.500387 4.063752 5.179597 38 H 7.442980 7.042894 7.581880 6.046486 7.421524 39 H 9.031275 8.306156 9.100129 7.845124 8.627965 6 7 8 9 10 6 O 0.000000 7 O 2.578263 0.000000 8 O 9.197130 6.789002 0.000000 9 O 8.945205 6.903640 2.613133 0.000000 10 O 6.561155 4.133072 3.265982 3.619095 0.000000 11 O 4.900318 4.689830 7.566597 5.975253 5.527859 12 O 2.572968 2.638742 8.672509 8.376427 5.548365 13 O 9.128473 6.880710 4.356937 4.401506 3.145793 14 O 10.623686 8.472370 7.506418 8.632067 6.096659 15 N 8.373503 5.877373 3.607361 4.833134 2.361335 16 N 9.601630 7.329562 5.653812 6.434716 4.236504 17 C 6.060208 4.269688 4.514154 3.273842 2.399569 18 C 7.808522 5.289514 2.429892 3.647132 1.414596 19 C 6.710158 4.519150 3.054106 2.495282 1.435187 20 C 8.824835 6.403558 1.415165 2.434623 2.407490 21 C 8.241740 6.045650 2.394355 1.409904 2.357305 22 C 8.937167 6.585512 4.411872 5.065085 3.036171 23 C 9.811702 7.542482 6.322490 7.489580 4.928056 24 C 8.509060 6.014110 4.442389 6.052717 3.280682 25 C 9.207926 6.834486 5.698891 7.235813 4.439197 26 H 4.728820 4.533887 8.347966 7.105833 5.482455 27 H 0.974640 2.734210 9.008955 8.744319 6.630976 28 H 2.962858 0.974910 7.027978 7.438724 4.355678 29 H 9.939534 7.472347 0.968364 3.441612 3.926726 30 H 8.960075 7.105189 3.576732 0.968640 4.090597 31 H 10.155567 7.994538 6.349000 6.843319 4.930340 32 H 6.655982 5.112205 4.799811 2.980062 3.337750 33 H 6.324622 4.579386 5.009699 3.827300 2.550685 34 H 7.814884 5.250137 2.370518 4.183388 2.062150 35 H 6.548529 4.398806 2.930785 2.628168 2.093374 36 H 9.755712 7.328618 2.084025 2.958384 3.222455 37 H 8.548939 6.430469 3.280694 2.089100 2.713126 38 H 8.227247 5.702742 4.257416 6.136094 3.366976 39 H 9.520881 7.214809 6.456134 8.168977 5.280709 11 12 13 14 15 11 O 0.000000 12 O 4.888650 0.000000 13 O 7.422383 7.455193 0.000000 14 O 10.803016 8.644187 4.570341 0.000000 15 N 7.771589 7.003848 2.315352 4.069945 0.000000 16 N 8.962257 7.715883 2.283005 2.289074 2.340483 17 C 3.392374 5.221090 4.219577 7.936601 4.543910 18 C 6.861675 6.802405 2.828111 5.533920 1.467713 19 C 4.710657 5.991018 3.707250 7.357189 3.539608 20 C 7.058344 7.938963 2.960969 6.485264 2.603000 21 C 5.767704 7.390622 3.165731 7.314041 3.531855 22 C 7.904214 7.258956 1.218787 3.599808 1.408166 23 C 9.832434 7.964271 3.620689 1.217715 2.855164 24 C 8.657222 7.186089 3.554289 3.578092 1.385283 25 C 9.617547 7.654979 4.073434 2.398701 2.412739 26 H 2.920928 3.286576 6.684084 9.258302 7.219266 27 H 4.768132 3.410065 9.379343 11.114714 8.569104 28 H 5.625189 2.777845 6.986076 8.032766 5.760198 29 H 8.515905 9.370471 4.636202 7.354613 3.717242 30 H 5.509717 8.368362 4.709626 9.121926 5.462632 31 H 9.261015 8.124666 2.466912 2.485413 3.248357 32 H 3.133340 6.006906 4.802546 8.831021 5.393261 33 H 3.793198 5.038594 3.634968 7.300848 4.323322 34 H 7.346743 7.073427 3.860242 5.904793 2.040318 35 H 4.755662 6.255714 4.698526 8.130563 4.182285 36 H 7.869184 8.681030 2.597664 6.119255 2.693180 37 H 5.865007 7.405130 2.481755 6.934677 3.559265 38 H 8.685944 7.208805 4.391228 4.514217 2.080260 39 H 10.390272 8.055221 5.157520 2.705229 3.396314 16 17 18 19 20 16 N 0.000000 17 C 5.906519 0.000000 18 C 3.704387 3.606269 0.000000 19 C 5.323986 1.509598 2.324692 0.000000 20 C 4.456932 3.750196 1.565822 2.398327 0.000000 21 C 5.124660 2.553918 2.431509 1.544434 1.539132 22 C 1.383563 4.696440 2.489626 4.005488 3.139611 23 C 1.414457 6.862941 4.318564 6.193586 5.309598 24 C 2.674831 5.610958 2.459668 4.604703 3.742470 25 C 2.386176 6.653898 3.726273 5.795007 4.922825 26 H 7.735700 3.933918 6.839958 5.307245 7.433056 27 H 9.988185 6.056220 7.854715 6.637077 8.772723 28 H 7.127876 4.926426 5.358602 5.004947 6.632553 29 H 5.664102 5.410751 2.825376 3.938102 1.951496 30 H 6.871839 3.151718 4.349218 2.834854 3.250514 31 H 1.016593 6.302500 4.508196 5.886684 5.077205 32 H 6.711026 1.097348 4.376853 2.141445 4.160123 33 H 5.278899 1.093784 3.716657 2.147347 3.983973 34 H 4.378031 4.287976 1.097291 2.916485 2.153175 35 H 6.194253 2.148123 2.796671 1.099109 2.803200 36 H 4.080195 4.517846 2.227304 3.326148 1.094611 37 H 4.665134 2.665994 2.850840 2.156694 2.126543 38 H 3.759034 5.760784 2.560038 4.639309 3.878870 39 H 3.378420 7.541148 4.587009 6.665634 5.827034 21 22 23 24 25 21 C 0.000000 22 C 3.744094 0.000000 23 C 6.167373 2.527298 0.000000 24 C 4.798075 2.425445 2.432849 0.000000 25 C 5.943950 2.854970 1.459042 1.348182 0.000000 26 H 6.364279 7.040454 8.514592 7.966127 8.576988 27 H 8.168477 9.220986 10.233147 8.742379 9.549852 28 H 6.477501 6.527943 7.162615 5.678196 6.381339 29 H 3.216768 4.555423 6.212332 4.374138 5.548602 30 H 1.941665 5.522391 8.014583 6.738275 7.874260 31 H 5.578712 2.031174 2.072911 3.691271 3.309044 32 H 2.724414 5.459817 7.761700 6.542788 7.608705 33 H 2.886502 4.185141 6.308041 5.424895 6.305305 34 H 3.189027 3.340512 4.699232 2.440892 3.787924 35 H 2.168339 4.885349 6.938885 5.073564 6.349836 36 H 2.196493 2.875831 5.018402 3.855834 4.846819 37 H 1.093522 3.346241 5.866749 4.925019 5.904295 38 H 4.988661 3.366130 3.439000 1.087203 2.134255 39 H 6.903288 3.938997 2.190489 2.128381 1.084108 26 27 28 29 30 26 H 0.000000 27 H 5.169205 0.000000 28 H 5.162709 3.252234 0.000000 29 H 9.186713 9.768365 7.615739 0.000000 30 H 6.740005 8.767753 7.723681 4.402123 0.000000 31 H 7.867612 10.585287 7.836304 6.382691 7.175936 32 H 4.248770 6.562699 5.854792 5.735172 2.568621 33 H 3.532077 6.481155 5.130940 5.826234 3.659836 34 H 7.494936 7.790619 5.226575 2.601853 4.983737 35 H 5.820290 6.325103 4.932898 3.851416 3.062999 36 H 8.046964 9.758028 7.507755 2.209188 3.686585 37 H 6.088122 8.578953 6.846185 3.965892 2.245051 38 H 8.246485 8.376064 5.326036 4.165470 6.890729 39 H 9.313796 9.876039 6.639512 6.235821 8.842645 31 32 33 34 35 31 H 0.000000 32 H 7.028733 0.000000 33 H 5.551817 1.793652 0.000000 34 H 5.280800 5.056620 4.567441 0.000000 35 H 6.837612 2.553694 3.049610 3.002467 0.000000 36 H 4.587306 4.869905 4.554983 2.871717 3.858249 37 H 4.944133 2.814770 2.587999 3.816767 3.050648 38 H 4.774905 6.692377 5.765852 2.069174 4.875054 39 H 4.223277 8.527212 7.236644 4.448929 7.123551 36 37 38 39 36 H 0.000000 37 H 2.337920 0.000000 38 H 4.198597 5.335696 0.000000 39 H 5.793377 6.934456 2.495122 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.268145 0.823714 0.882479 2 15 0 3.724157 -1.766782 -0.574250 3 8 0 4.058484 -0.269074 -0.036145 4 8 0 1.929466 1.048840 0.039876 5 8 0 2.705213 -0.018941 2.137049 6 8 0 5.056315 -2.070633 -1.423525 7 8 0 2.571067 -1.423675 -1.652488 8 8 0 -2.693290 2.850186 -1.985974 9 8 0 -1.304596 4.088654 -0.151255 10 8 0 -0.911976 0.514099 -0.558998 11 8 0 4.129161 1.982894 1.169238 12 8 0 3.427621 -2.798442 0.430609 13 8 0 -3.130810 0.522463 1.670961 14 8 0 -5.159287 -3.532995 1.099503 15 7 0 -3.089968 -0.392304 -0.455629 16 7 0 -4.125943 -1.502933 1.325135 17 6 0 0.789069 1.701678 0.646836 18 6 0 -2.243487 0.670733 -1.010248 19 6 0 -0.318129 1.807478 -0.373852 20 6 0 -2.660371 2.157814 -0.752188 21 6 0 -1.487528 2.709566 0.077833 22 6 0 -3.404641 -0.395082 0.916925 23 6 0 -4.533578 -2.630077 0.574092 24 6 0 -3.429870 -1.469691 -1.257325 25 6 0 -4.119805 -2.543179 -0.822348 26 1 0 3.409989 -0.407686 2.685727 27 1 0 5.276423 -1.350031 -2.041755 28 1 0 2.149835 -2.242597 -1.972457 29 1 0 -3.579687 2.759190 -2.365117 30 1 0 -0.764401 4.442888 0.570529 31 1 0 -4.370810 -1.511605 2.311759 32 1 0 1.087499 2.707773 0.967590 33 1 0 0.450923 1.120985 1.509864 34 1 0 -2.286889 0.517353 -2.095899 35 1 0 0.083965 2.189508 -1.322754 36 1 0 -3.612493 2.239018 -0.218293 37 1 0 -1.714111 2.485303 1.123853 38 1 0 -3.095980 -1.377378 -2.287861 39 1 0 -4.376318 -3.362496 -1.484323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2487228 0.1051481 0.0859769 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2807.3504849780 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.42754185 A.U. after 16 cycles Convg = 0.7711D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005600404 RMS 0.001186620 Step number 7 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.10D-01 RLast= 4.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00378 0.00729 0.01155 0.01343 Eigenvalues --- 0.01349 0.02042 0.02442 0.02504 0.02588 Eigenvalues --- 0.02654 0.02666 0.02736 0.02800 0.02858 Eigenvalues --- 0.02972 0.03319 0.03602 0.04189 0.04432 Eigenvalues --- 0.04956 0.05140 0.05285 0.05332 0.05367 Eigenvalues --- 0.05403 0.05422 0.05455 0.05521 0.05594 Eigenvalues --- 0.05818 0.05909 0.06153 0.06798 0.07913 Eigenvalues --- 0.08663 0.09913 0.11619 0.13273 0.13705 Eigenvalues --- 0.13827 0.13892 0.14657 0.14769 0.15518 Eigenvalues --- 0.15702 0.15996 0.16000 0.16000 0.16003 Eigenvalues --- 0.16004 0.16013 0.16034 0.16351 0.17453 Eigenvalues --- 0.17625 0.19673 0.20364 0.21303 0.21464 Eigenvalues --- 0.21951 0.22044 0.22120 0.22395 0.23609 Eigenvalues --- 0.24308 0.24572 0.25001 0.25019 0.25421 Eigenvalues --- 0.25560 0.27106 0.27381 0.28010 0.28834 Eigenvalues --- 0.33608 0.33922 0.34290 0.34301 0.34470 Eigenvalues --- 0.34863 0.38037 0.38678 0.41102 0.41564 Eigenvalues --- 0.42508 0.48542 0.49227 0.49764 0.50631 Eigenvalues --- 0.51194 0.51362 0.53266 0.55009 0.56099 Eigenvalues --- 0.61004 0.62088 0.63304 0.67283 0.77070 Eigenvalues --- 0.77179 0.81029 0.91889 0.93842 0.93937 Eigenvalues --- 0.95248 0.96084 0.98362 0.99892 0.99980 Eigenvalues --- 1.030471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.946 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.79090 0.20910 Cosine: 0.946 > 0.500 Length: 1.057 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.07188155 RMS(Int)= 0.00103021 Iteration 2 RMS(Cart)= 0.00223977 RMS(Int)= 0.00005281 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00005280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08361 -0.00087 -0.00613 0.01191 0.00578 3.08939 R2 3.01926 -0.00170 -0.00480 0.00820 0.00341 3.02267 R3 3.04762 -0.00037 -0.00644 0.01283 0.00639 3.05401 R4 2.78199 -0.00057 -0.00040 0.00070 0.00030 2.78230 R5 3.07303 -0.00112 -0.00585 0.01103 0.00518 3.07822 R6 3.04019 -0.00099 -0.00598 0.01149 0.00551 3.04570 R7 3.05291 -0.00083 -0.00653 0.01263 0.00610 3.05901 R8 2.77860 -0.00077 -0.00033 0.00030 -0.00002 2.77858 R9 2.73528 -0.00048 -0.00470 0.00900 0.00430 2.73958 R10 1.84079 -0.00206 -0.00235 0.00284 0.00049 1.84128 R11 1.84180 -0.00201 -0.00236 0.00295 0.00059 1.84240 R12 1.84231 -0.00236 -0.00246 0.00270 0.00024 1.84255 R13 2.67427 0.00320 0.00024 0.00581 0.00605 2.68032 R14 1.82994 0.00008 0.00026 -0.00040 -0.00014 1.82980 R15 2.66433 -0.00090 0.00012 -0.00150 -0.00138 2.66296 R16 1.83046 0.00038 0.00034 -0.00018 0.00016 1.83062 R17 2.67320 -0.00025 0.00145 -0.00125 0.00023 2.67343 R18 2.71211 -0.00183 -0.00204 0.00052 -0.00147 2.71064 R19 2.30317 0.00219 0.00024 0.00150 0.00174 2.30491 R20 2.30115 0.00038 0.00065 -0.00064 0.00001 2.30115 R21 2.77358 -0.00329 -0.00371 0.00170 -0.00201 2.77156 R22 2.66105 -0.00398 -0.00139 -0.00317 -0.00457 2.65648 R23 2.61781 -0.00066 -0.00065 0.00073 0.00008 2.61789 R24 2.61455 -0.00177 -0.00094 -0.00027 -0.00123 2.61333 R25 2.67294 -0.00092 -0.00338 0.00588 0.00250 2.67544 R26 1.92108 -0.00191 -0.00168 0.00114 -0.00054 1.92054 R27 2.85273 0.00078 0.00087 0.00017 0.00104 2.85377 R28 2.07369 -0.00012 0.00026 -0.00083 -0.00057 2.07312 R29 2.06695 -0.00000 0.00019 -0.00030 -0.00011 2.06684 R30 2.95897 -0.00287 -0.00017 -0.00638 -0.00661 2.95237 R31 2.07358 -0.00023 0.00042 -0.00148 -0.00106 2.07252 R32 2.91856 0.00000 -0.00008 -0.00210 -0.00211 2.91644 R33 2.07702 -0.00014 0.00048 -0.00137 -0.00089 2.07612 R34 2.90854 0.00086 0.00116 -0.00252 -0.00145 2.90709 R35 2.06852 -0.00089 -0.00111 0.00085 -0.00025 2.06826 R36 2.06646 0.00225 0.00172 0.00106 0.00278 2.06924 R37 2.75719 -0.00151 -0.00187 0.00175 -0.00011 2.75708 R38 2.54769 0.00014 0.00006 0.00043 0.00050 2.54819 R39 2.05452 -0.00174 -0.00205 0.00166 -0.00039 2.05413 R40 2.04867 -0.00168 -0.00199 0.00163 -0.00036 2.04831 A1 1.77551 0.00035 0.00187 -0.00279 -0.00091 1.77460 A2 1.83080 0.00035 0.00101 -0.00037 0.00064 1.83144 A3 1.93232 0.00011 0.00003 0.00074 0.00077 1.93308 A4 1.76340 0.00049 0.00154 -0.00180 -0.00025 1.76315 A5 2.07352 -0.00047 -0.00189 0.00193 0.00004 2.07356 A6 2.05334 -0.00061 -0.00179 0.00144 -0.00035 2.05300 A7 1.75015 0.00002 0.00245 -0.00481 -0.00235 1.74779 A8 1.74365 0.00062 0.00215 -0.00276 -0.00060 1.74304 A9 2.05051 -0.00010 -0.00129 0.00200 0.00071 2.05122 A10 1.85335 0.00023 0.00031 0.00070 0.00102 1.85437 A11 1.97713 -0.00002 -0.00187 0.00405 0.00218 1.97931 A12 2.05013 -0.00059 -0.00088 -0.00044 -0.00132 2.04881 A13 2.35110 -0.00330 0.00082 -0.01240 -0.01158 2.33952 A14 2.09732 -0.00072 0.00509 -0.01206 -0.00697 2.09036 A15 1.97594 0.00000 0.00381 -0.00705 -0.00324 1.97270 A16 1.96299 0.00021 0.00442 -0.00654 -0.00212 1.96086 A17 1.92735 0.00039 0.00234 -0.00170 0.00064 1.92798 A18 1.89301 -0.00014 -0.00274 0.00562 0.00287 1.89588 A19 1.88493 -0.00046 -0.00049 -0.00130 -0.00179 1.88314 A20 1.90799 -0.00108 -0.00455 0.00941 0.00487 1.91286 A21 2.09281 -0.00560 -0.00420 -0.00777 -0.01196 2.08085 A22 2.07845 0.00422 0.00355 0.00509 0.00866 2.08711 A23 2.10334 0.00137 0.00072 0.00258 0.00325 2.10659 A24 2.25449 -0.00100 -0.00177 0.00029 -0.00153 2.25296 A25 2.00287 0.00045 0.00068 -0.00014 0.00056 2.00343 A26 2.02540 0.00056 0.00106 0.00003 0.00111 2.02651 A27 1.90280 0.00001 0.00130 -0.00285 -0.00155 1.90126 A28 1.89845 0.00004 0.00058 -0.00106 -0.00048 1.89797 A29 1.91239 -0.00018 0.00065 -0.00261 -0.00196 1.91043 A30 1.91011 -0.00003 -0.00021 0.00024 0.00003 1.91014 A31 1.92192 0.00018 -0.00086 0.00297 0.00211 1.92403 A32 1.91792 -0.00002 -0.00144 0.00321 0.00177 1.91970 A33 1.91997 -0.00169 -0.00430 -0.01124 -0.01576 1.90421 A34 1.87883 0.00229 0.00216 -0.00202 -0.00026 1.87857 A35 1.91491 0.00017 0.00136 0.00941 0.01081 1.92572 A36 2.06239 -0.00317 -0.00318 -0.01565 -0.01894 2.04345 A37 1.82329 0.00303 0.00689 0.01053 0.01755 1.84084 A38 1.86010 -0.00046 -0.00252 0.01202 0.00955 1.86965 A39 1.90450 0.00006 0.00091 -0.00102 -0.00009 1.90441 A40 1.82431 -0.00047 -0.00306 0.00054 -0.00247 1.82184 A41 1.93183 0.00040 0.00210 -0.00384 -0.00178 1.93005 A42 1.98071 -0.00059 0.00021 -0.00423 -0.00410 1.97661 A43 1.91747 0.00001 0.00034 0.00254 0.00291 1.92038 A44 1.90337 0.00059 -0.00055 0.00571 0.00518 1.90855 A45 1.90409 0.00031 0.00500 -0.00277 0.00230 1.90639 A46 1.88862 0.00220 0.00585 0.00140 0.00726 1.89588 A47 1.94841 -0.00053 -0.00078 0.00550 0.00467 1.95308 A48 1.79923 -0.00199 -0.00461 0.00063 -0.00410 1.79514 A49 1.96321 0.00068 -0.00099 -0.00461 -0.00550 1.95771 A50 1.95325 -0.00067 -0.00440 -0.00048 -0.00481 1.94844 A51 2.01038 -0.00083 -0.00133 -0.00498 -0.00633 2.00405 A52 1.94109 0.00014 0.00109 0.00211 0.00326 1.94435 A53 1.96374 -0.00045 -0.00212 -0.00250 -0.00464 1.95911 A54 1.78224 0.00058 -0.00093 -0.00104 -0.00201 1.78024 A55 1.89321 0.00013 0.00166 0.00255 0.00425 1.89746 A56 1.85922 0.00064 0.00203 0.00479 0.00678 1.86600 A57 2.15477 -0.00279 -0.00016 -0.00844 -0.00851 2.14626 A58 2.13816 0.00235 -0.00030 0.00943 0.00924 2.14739 A59 1.98850 0.00055 0.00081 -0.00036 0.00047 1.98896 A60 2.10581 -0.00043 -0.00016 -0.00105 -0.00120 2.10461 A61 2.21786 -0.00049 -0.00206 0.00244 0.00039 2.21825 A62 1.95952 0.00093 0.00222 -0.00140 0.00081 1.96032 A63 2.16291 -0.00133 -0.00162 -0.00047 -0.00211 2.16081 A64 1.99015 0.00156 0.00148 0.00343 0.00493 1.99507 A65 2.13010 -0.00022 0.00014 -0.00296 -0.00281 2.12729 A66 2.09595 -0.00048 -0.00030 0.00006 -0.00025 2.09571 A67 2.06270 0.00058 0.00042 0.00125 0.00167 2.06437 A68 2.12450 -0.00010 -0.00013 -0.00132 -0.00145 2.12306 D1 -1.02705 -0.00139 0.00748 -0.03264 -0.02516 -1.05220 D2 0.80422 -0.00065 0.01007 -0.03560 -0.02554 0.77868 D3 3.03607 -0.00110 0.00855 -0.03360 -0.02505 3.01103 D4 2.87932 0.00114 -0.00657 0.03034 0.02376 2.90308 D5 0.99543 0.00054 -0.00861 0.03200 0.02340 1.01883 D6 -1.27871 0.00127 -0.00620 0.03026 0.02406 -1.25465 D7 1.10119 0.00027 -0.00455 0.01614 0.01159 1.11278 D8 2.94144 0.00089 -0.00174 0.01246 0.01071 2.95215 D9 -1.05501 0.00025 -0.00421 0.01451 0.01030 -1.04470 D10 3.12700 0.00056 -0.00250 0.01233 0.00982 3.13682 D11 1.23123 0.00016 -0.00401 0.01347 0.00947 1.24070 D12 -1.00647 0.00049 -0.00377 0.01498 0.01121 -0.99526 D13 -0.87094 -0.00000 -0.00393 0.01136 0.00743 -0.86351 D14 0.93671 0.00073 -0.00069 0.00693 0.00624 0.94295 D15 -3.07110 0.00012 -0.00298 0.00994 0.00696 -3.06414 D16 -2.97947 0.00126 -0.00863 0.03614 0.02750 -2.95197 D17 1.49133 0.00097 -0.01209 0.04206 0.02997 1.52129 D18 -0.74152 0.00125 -0.00914 0.03624 0.02710 -0.71441 D19 3.12152 -0.00018 0.00360 -0.01178 -0.00818 3.11334 D20 1.03974 -0.00018 0.00274 -0.00978 -0.00704 1.03270 D21 -1.05719 -0.00007 0.00375 -0.01149 -0.00774 -1.06492 D22 1.55555 0.00084 -0.01391 0.04202 0.02823 1.58378 D23 -2.78195 -0.00023 -0.01374 0.04210 0.02824 -2.75371 D24 -0.62503 0.00011 -0.01575 0.04610 0.03036 -0.59467 D25 -1.42830 -0.00007 0.02258 -0.07720 -0.05464 -1.48293 D26 2.83811 -0.00037 0.02388 -0.07409 -0.05022 2.78789 D27 0.75384 -0.00097 0.02197 -0.07998 -0.05799 0.69584 D28 -2.53674 0.00330 -0.00358 0.07865 0.07507 -2.46167 D29 -0.26753 -0.00030 -0.00912 0.04892 0.03985 -0.22768 D30 1.75001 0.00051 -0.01020 0.06698 0.05683 1.80684 D31 2.69828 -0.00056 0.01249 -0.03910 -0.02653 2.67175 D32 0.57413 0.00036 0.01351 -0.03388 -0.02026 0.55386 D33 -1.47277 -0.00026 0.01486 -0.03902 -0.02411 -1.49688 D34 1.23109 -0.00041 -0.01024 0.02414 0.01400 1.24509 D35 -0.93524 0.00046 -0.00701 0.04956 0.04246 -0.89277 D36 -2.99798 0.00062 -0.00703 0.03547 0.02845 -2.96952 D37 -1.77079 -0.00043 -0.01078 0.02481 0.01411 -1.75668 D38 2.34607 0.00044 -0.00755 0.05023 0.04258 2.38864 D39 0.28332 0.00061 -0.00757 0.03614 0.02856 0.31189 D40 0.14118 -0.00156 -0.01528 0.00277 -0.01239 0.12880 D41 -3.06292 0.00040 0.00064 0.01418 0.01478 -3.04814 D42 3.14105 -0.00132 -0.01451 0.00228 -0.01208 3.12897 D43 -0.06305 0.00063 0.00140 0.01369 0.01508 -0.04797 D44 3.05589 -0.00074 0.00043 -0.00884 -0.00836 3.04753 D45 -0.09278 -0.00059 0.00105 -0.00829 -0.00722 -0.10000 D46 0.05487 -0.00019 0.00028 -0.00732 -0.00701 0.04786 D47 -3.09380 -0.00004 0.00090 -0.00677 -0.00587 -3.09967 D48 3.12659 0.00091 0.01342 -0.00262 0.01095 3.13754 D49 0.04684 -0.00082 -0.00232 -0.01319 -0.01552 0.03131 D50 -0.04808 0.00115 0.01251 0.00417 0.01681 -0.03127 D51 -3.12783 -0.00058 -0.00323 -0.00640 -0.00966 -3.13749 D52 3.12853 0.00032 0.00010 0.00610 0.00621 3.13474 D53 -0.01541 0.00036 0.00124 0.00479 0.00606 -0.00935 D54 0.02037 0.00008 0.00102 -0.00076 0.00029 0.02066 D55 -3.12357 0.00012 0.00216 -0.00208 0.00015 -3.12343 D56 1.29724 0.00036 -0.00043 -0.01368 -0.01414 1.28310 D57 -2.95948 -0.00053 -0.00351 -0.01622 -0.01971 -2.97919 D58 -0.82363 -0.00017 -0.00383 -0.00989 -0.01371 -0.83734 D59 -2.91143 0.00041 0.00093 -0.01652 -0.01562 -2.92704 D60 -0.88496 -0.00048 -0.00215 -0.01905 -0.02119 -0.90615 D61 1.25089 -0.00013 -0.00247 -0.01273 -0.01519 1.23570 D62 -0.80137 0.00047 -0.00151 -0.01052 -0.01206 -0.81343 D63 1.22509 -0.00042 -0.00460 -0.01305 -0.01763 1.20747 D64 -2.92224 -0.00006 -0.00491 -0.00673 -0.01163 -2.93387 D65 1.85789 0.00147 0.00722 -0.04362 -0.03640 1.82149 D66 -0.14636 -0.00019 0.00078 -0.04437 -0.04361 -0.18997 D67 -2.25338 0.00150 0.00924 -0.04181 -0.03256 -2.28594 D68 -2.23871 -0.00126 0.00084 -0.07284 -0.07195 -2.31066 D69 2.04023 -0.00293 -0.00560 -0.07359 -0.07915 1.96107 D70 -0.06680 -0.00124 0.00286 -0.07103 -0.06811 -0.13491 D71 -0.19550 0.00036 0.00587 -0.05975 -0.05389 -0.24939 D72 -2.19975 -0.00130 -0.00058 -0.06050 -0.06110 -2.26085 D73 1.97641 0.00039 0.00788 -0.05793 -0.05005 1.92636 D74 -2.74345 -0.00126 -0.01411 0.00647 -0.00759 -2.75104 D75 -0.63751 -0.00113 -0.01409 0.00573 -0.00827 -0.64578 D76 1.32139 -0.00011 -0.01162 0.01156 -0.00002 1.32137 D77 1.46657 -0.00072 -0.01338 0.00963 -0.00374 1.46283 D78 -2.71067 -0.00059 -0.01336 0.00888 -0.00442 -2.71510 D79 -0.75177 0.00043 -0.01089 0.01471 0.00383 -0.74795 D80 -0.67707 -0.00076 -0.01355 0.00505 -0.00849 -0.68556 D81 1.42887 -0.00063 -0.01354 0.00431 -0.00917 1.41970 D82 -2.89542 0.00039 -0.01107 0.01013 -0.00092 -2.89633 D83 0.60114 -0.00037 -0.00027 0.02063 0.02037 0.62151 D84 -1.55230 0.00020 0.00131 0.02610 0.02744 -1.52485 D85 2.74669 -0.00043 -0.00088 0.02196 0.02111 2.76780 D86 2.61651 -0.00005 0.00557 0.01838 0.02402 2.64053 D87 0.46308 0.00052 0.00716 0.02384 0.03109 0.49417 D88 -1.52112 -0.00011 0.00497 0.01971 0.02476 -1.49636 D89 -1.55286 -0.00080 -0.00040 0.01301 0.01257 -1.54029 D90 2.57689 -0.00023 0.00118 0.01848 0.01964 2.59653 D91 0.59269 -0.00086 -0.00101 0.01435 0.01331 0.60600 D92 3.13855 0.00031 0.00199 0.00188 0.00388 -3.14076 D93 -0.01088 0.00000 0.00025 0.00051 0.00077 -0.01011 D94 -0.00051 0.00026 0.00076 0.00330 0.00404 0.00353 D95 3.13325 -0.00004 -0.00098 0.00193 0.00092 3.13418 D96 -0.02013 -0.00028 -0.00145 -0.00183 -0.00330 -0.02343 D97 3.12957 0.00003 0.00035 -0.00042 -0.00009 3.12948 D98 3.12908 -0.00045 -0.00212 -0.00244 -0.00455 3.12453 D99 -0.00440 -0.00014 -0.00032 -0.00103 -0.00134 -0.00574 Item Value Threshold Converged? Maximum Force 0.005600 0.002500 NO RMS Force 0.001187 0.001667 YES Maximum Displacement 0.282848 0.010000 NO RMS Displacement 0.072583 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.004801 0.000000 3 O 1.634834 1.628922 0.000000 4 O 1.599527 3.400132 2.507922 0.000000 5 O 1.616112 3.367888 2.578028 2.481668 0.000000 6 O 4.113967 1.611717 2.485061 4.658141 4.729479 7 O 3.459607 1.618757 2.485489 3.067972 4.025026 8 O 6.905201 8.037223 7.678393 5.344791 7.368387 9 O 5.703420 7.743689 6.909541 4.441363 6.176072 10 O 4.429083 5.188476 5.066613 2.943877 4.545823 11 O 1.472328 4.157060 2.558630 2.644952 2.643181 12 O 3.644352 1.470361 2.651255 4.152184 3.313860 13 O 6.341896 7.560369 7.370138 5.232021 5.792357 14 O 9.332761 9.177179 9.760120 8.387019 8.459153 15 N 6.561200 6.969273 7.150242 5.203365 6.291540 16 N 7.628212 8.064195 8.318078 6.582138 6.872536 17 C 2.638715 4.718416 3.884030 1.449722 2.985678 18 C 5.827023 6.490241 6.459220 4.316605 5.898775 19 C 3.925234 5.421736 4.864126 2.408941 4.342337 20 C 6.288138 7.516799 7.184511 4.783643 6.472798 21 C 5.174740 6.917776 6.300982 3.799451 5.411317 22 C 6.689765 7.418356 7.484812 5.510369 6.142139 23 C 8.406154 8.361534 8.865486 7.352929 7.669137 24 C 7.346813 7.206148 7.673156 6.026798 7.065611 25 C 8.209614 7.883884 8.492222 7.024407 7.710984 26 H 2.189323 3.533534 2.809991 3.367266 0.974365 27 H 4.163376 2.177885 2.579678 4.614653 5.079677 28 H 4.325905 2.162124 3.361823 3.856126 4.665290 29 H 7.816466 8.800929 8.542568 6.244271 8.217790 30 H 5.449436 7.787712 6.801476 4.398799 5.881822 31 H 7.950941 8.570068 8.747340 7.033835 7.046789 32 H 2.875775 5.421279 4.318848 2.080248 3.391913 33 H 2.899410 4.853188 4.175605 2.086715 2.612646 34 H 6.341608 6.660698 6.761436 4.787376 6.581515 35 H 4.112892 5.458001 4.858866 2.570102 4.883049 36 H 7.109092 8.391414 8.082460 5.673316 7.117342 37 H 5.250681 7.119374 6.503252 4.062104 5.177861 38 H 7.433728 7.069898 7.601837 6.049708 7.360321 39 H 8.949764 8.302553 9.071994 7.789667 8.475557 6 7 8 9 10 6 O 0.000000 7 O 2.584167 0.000000 8 O 9.196304 6.795155 0.000000 9 O 8.956844 6.926773 2.634137 0.000000 10 O 6.577065 4.144273 3.247914 3.613745 0.000000 11 O 4.911360 4.701190 7.545527 5.952477 5.516339 12 O 2.577283 2.640482 8.691903 8.391355 5.585753 13 O 9.118700 6.872230 4.280821 4.200890 3.112257 14 O 10.623436 8.474378 7.537183 8.517236 6.062578 15 N 8.399653 5.900926 3.623727 4.786356 2.347465 16 N 9.602966 7.332864 5.649928 6.295672 4.204846 17 C 6.071441 4.282406 4.503627 3.261482 2.399323 18 C 7.836476 5.314621 2.431493 3.647972 1.414718 19 C 6.727230 4.540953 3.040641 2.488708 1.434410 20 C 8.840624 6.421128 1.418365 2.436093 2.404457 21 C 8.255937 6.063942 2.402519 1.409175 2.353549 22 C 8.952058 6.599973 4.385679 4.932406 3.014282 23 C 9.819768 7.550748 6.351676 7.389734 4.896946 24 C 8.543662 6.044244 4.499379 6.040809 3.265640 25 C 9.235694 6.858522 5.755692 7.194560 4.416832 26 H 4.727484 4.519675 8.342720 7.097251 5.490136 27 H 0.974954 2.740977 8.997278 8.750345 6.635048 28 H 2.983271 0.975037 7.032378 7.455270 4.356379 29 H 9.956100 7.495967 0.968288 3.447712 3.924734 30 H 9.004485 7.156787 3.597111 0.968725 4.097001 31 H 10.144366 7.988339 6.328519 6.666203 4.895710 32 H 6.656316 5.120422 4.794969 2.970433 3.338575 33 H 6.340465 4.589295 5.000723 3.806191 2.557374 34 H 7.869313 5.300297 2.388531 4.224788 2.069457 35 H 6.571996 4.434635 2.910339 2.627302 2.091080 36 H 9.776103 7.348148 2.089937 2.950891 3.227360 37 H 8.558425 6.439802 3.295700 2.086446 2.713252 38 H 8.275853 5.744955 4.343782 6.181049 3.364935 39 H 9.554449 7.242586 6.530008 8.148503 5.259527 11 12 13 14 15 11 O 0.000000 12 O 4.876744 0.000000 13 O 7.266347 7.485569 0.000000 14 O 10.619712 8.598191 4.576990 0.000000 15 N 7.709780 7.027126 2.308693 4.067389 0.000000 16 N 8.794292 7.709554 2.288945 2.289480 2.338260 17 C 3.378144 5.237970 4.078531 7.790553 4.486877 18 C 6.851738 6.842077 2.801277 5.529630 1.466648 19 C 4.699881 6.021377 3.585294 7.279220 3.507698 20 C 7.043087 7.971035 2.872398 6.454315 2.584227 21 C 5.752373 7.412414 2.986086 7.197283 3.472949 22 C 7.780146 7.286804 1.219706 3.599155 1.405750 23 C 9.679180 7.936291 3.625870 1.217718 2.852668 24 C 8.605284 7.187287 3.551636 3.578296 1.385326 25 C 9.523810 7.634097 4.074784 2.398883 2.411654 26 H 2.917772 3.259234 6.607612 9.034902 7.156332 27 H 4.782110 3.412803 9.345747 11.117098 8.589139 28 H 5.628056 2.772317 6.988641 8.050546 5.782677 29 H 8.499160 9.409700 4.597726 7.440755 3.766722 30 H 5.521157 8.400237 4.463236 8.943259 5.390988 31 H 9.053616 8.114289 2.476162 2.486452 3.245901 32 H 3.109104 6.012424 4.636092 8.668971 5.335522 33 H 3.775756 5.059207 3.502951 7.108848 4.246727 34 H 7.378979 7.127774 3.837606 5.928392 2.052335 35 H 4.752162 6.292593 4.584095 8.099850 4.179175 36 H 7.854635 8.719239 2.531122 6.073403 2.663629 37 H 5.846151 7.419083 2.263000 6.749952 3.467040 38 H 8.685470 7.213680 4.388155 4.512946 2.083384 39 H 10.307548 8.020652 5.158667 2.707056 3.394904 16 17 18 19 20 16 N 0.000000 17 C 5.764377 0.000000 18 C 3.695534 3.602792 0.000000 19 C 5.234179 1.510148 2.328157 0.000000 20 C 4.409521 3.746900 1.562325 2.394917 0.000000 21 C 4.991880 2.549999 2.424206 1.543315 1.538365 22 C 1.382912 4.584350 2.477979 3.923818 3.082688 23 C 1.415781 6.734860 4.314684 6.124644 5.280829 24 C 2.676201 5.560792 2.465010 4.592654 3.744587 25 C 2.387866 6.570150 3.728973 5.762364 4.915735 26 H 7.574032 3.941288 6.837475 5.315621 7.435674 27 H 9.980432 6.060343 7.873941 6.644695 8.778280 28 H 7.144821 4.925728 5.375200 5.017806 6.642479 29 H 5.708277 5.405892 2.842609 3.932484 1.956179 30 H 6.675799 3.163997 4.346984 2.851348 3.243978 31 H 1.016305 6.134612 4.496562 5.777231 5.018995 32 H 6.551402 1.097046 4.376863 2.141726 4.161921 33 H 5.105794 1.093725 3.707741 2.149311 3.979820 34 H 4.388819 4.316110 1.096730 2.952671 2.156996 35 H 6.137883 2.150359 2.810608 1.098637 2.798153 36 H 4.027107 4.518157 2.220170 3.325758 1.094478 37 H 4.474672 2.663685 2.835501 2.159946 2.132076 38 H 3.760341 5.754016 2.575120 4.666442 3.906588 39 H 3.380497 7.466153 4.591496 6.644811 5.828889 21 22 23 24 25 21 C 0.000000 22 C 3.616301 0.000000 23 C 6.061465 2.526990 0.000000 24 C 4.762076 2.425626 2.432854 0.000000 25 C 5.881557 2.855136 1.458985 1.348446 0.000000 26 H 6.363955 6.948543 8.329725 7.873765 8.431373 27 H 8.175376 9.221498 10.241853 8.781721 9.585149 28 H 6.485036 6.550807 7.182926 5.705913 6.409707 29 H 3.219844 4.567910 6.293176 4.469584 5.652495 30 H 1.939887 5.347962 7.859789 6.698582 7.792355 31 H 5.421769 2.030723 2.074563 3.692328 3.310578 32 H 2.728448 5.333129 7.622396 6.496661 7.524070 33 H 2.875457 4.058625 6.137654 5.338360 6.176973 34 H 3.211064 3.340385 4.721564 2.472561 3.819749 35 H 2.170836 4.826868 6.914977 5.107062 6.368456 36 H 2.192287 2.817997 4.974271 3.833846 4.815670 37 H 1.094996 3.175452 5.697636 4.840300 5.781845 38 H 4.998484 3.367495 3.437834 1.086997 2.132680 39 H 6.854531 3.938994 2.191343 2.127614 1.083918 26 27 28 29 30 26 H 0.000000 27 H 5.169190 0.000000 28 H 5.128552 3.277956 0.000000 29 H 9.190597 9.772468 7.640476 0.000000 30 H 6.749082 8.811679 7.763161 4.402681 0.000000 31 H 7.682609 10.560875 7.848212 6.411574 6.930267 32 H 4.254155 6.556447 5.852177 5.731121 2.590214 33 H 3.540631 6.489683 5.122680 5.823785 3.647181 34 H 7.512749 7.841497 5.265544 2.624209 5.027913 35 H 5.832471 6.339023 4.966052 3.839446 3.097418 36 H 8.054955 9.767310 7.517724 2.211701 3.658845 37 H 6.083978 8.582145 6.839790 3.976138 2.223362 38 H 8.185791 8.436145 5.357081 4.281860 6.918310 39 H 9.157297 9.924443 6.670158 6.357427 8.782415 31 32 33 34 35 31 H 0.000000 32 H 6.833616 0.000000 33 H 5.356122 1.794472 0.000000 34 H 5.287038 5.091583 4.580181 0.000000 35 H 6.756432 2.550101 3.052981 3.062330 0.000000 36 H 4.529661 4.875255 4.555452 2.854344 3.853528 37 H 4.728332 2.825251 2.574838 3.820665 3.055747 38 H 4.775900 6.696699 5.719418 2.114255 4.953583 39 H 4.225561 8.454044 7.111077 4.485043 7.161066 36 37 38 39 36 H 0.000000 37 H 2.343156 0.000000 38 H 4.194803 5.297660 0.000000 39 H 5.766628 6.821279 2.491254 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.202595 0.827265 -0.933613 2 15 0 -3.777899 -1.690080 0.602885 3 8 0 -4.054436 -0.196525 0.014491 4 8 0 -1.880959 1.052450 -0.061227 5 8 0 -2.629051 -0.093958 -2.131199 6 8 0 -5.137075 -1.922515 1.437298 7 8 0 -2.629894 -1.350841 1.692553 8 8 0 2.706733 2.843228 2.015543 9 8 0 1.406840 4.035991 0.059456 10 8 0 0.924636 0.501962 0.640207 11 8 0 -4.017222 1.997003 -1.302185 12 8 0 -3.496510 -2.760458 -0.365141 13 8 0 3.100169 0.560762 -1.584594 14 8 0 5.023449 -3.573604 -1.188549 15 7 0 3.075444 -0.428275 0.501373 16 7 0 4.048895 -1.506785 -1.330749 17 6 0 -0.715947 1.668381 -0.665436 18 6 0 2.259892 0.641109 1.086479 19 6 0 0.367173 1.797533 0.378938 20 6 0 2.703694 2.111520 0.800491 21 6 0 1.568830 2.644270 -0.091039 22 6 0 3.375240 -0.389770 -0.871496 23 6 0 4.435097 -2.670194 -0.622397 24 6 0 3.396229 -1.539106 1.264445 25 6 0 4.049286 -2.616434 0.783625 26 1 0 -3.331551 -0.478395 -2.686257 27 1 0 -5.344885 -1.172041 2.023931 28 1 0 -2.223120 -2.171827 2.026037 29 1 0 3.586174 2.775662 2.415044 30 1 0 0.935343 4.366751 -0.719463 31 1 0 4.275359 -1.490450 -2.321367 32 1 0 -0.993123 2.665513 -1.029322 33 1 0 -0.367328 1.050216 -1.497644 34 1 0 2.316607 0.491942 2.171536 35 1 0 -0.047063 2.232451 1.298862 36 1 0 3.672074 2.159274 0.292709 37 1 0 1.814550 2.364429 -1.120760 38 1 0 3.081211 -1.474837 2.302807 39 1 0 4.292366 -3.462864 1.415564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2498781 0.1057905 0.0870430 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2813.7855475857 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.42823414 A.U. after 16 cycles Convg = 0.7678D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006059870 RMS 0.001099153 Step number 8 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.40D-01 RLast= 2.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00454 0.00558 0.01014 0.01342 Eigenvalues --- 0.01393 0.02046 0.02425 0.02499 0.02589 Eigenvalues --- 0.02655 0.02666 0.02736 0.02796 0.02857 Eigenvalues --- 0.03117 0.03215 0.03593 0.03661 0.04298 Eigenvalues --- 0.05085 0.05150 0.05284 0.05333 0.05378 Eigenvalues --- 0.05412 0.05455 0.05521 0.05591 0.05755 Eigenvalues --- 0.05809 0.06092 0.06244 0.06796 0.07903 Eigenvalues --- 0.08625 0.10008 0.11620 0.13132 0.13699 Eigenvalues --- 0.13820 0.13883 0.14654 0.14764 0.15613 Eigenvalues --- 0.15695 0.15985 0.15998 0.16001 0.16001 Eigenvalues --- 0.16005 0.16013 0.16048 0.16361 0.17406 Eigenvalues --- 0.18123 0.19663 0.20304 0.21282 0.21457 Eigenvalues --- 0.21957 0.22047 0.22111 0.22399 0.23617 Eigenvalues --- 0.24049 0.24585 0.24924 0.25007 0.25359 Eigenvalues --- 0.25454 0.27144 0.27395 0.28006 0.33389 Eigenvalues --- 0.33608 0.33924 0.34291 0.34302 0.34766 Eigenvalues --- 0.35877 0.38510 0.38754 0.41045 0.41508 Eigenvalues --- 0.44222 0.48543 0.49246 0.50231 0.51193 Eigenvalues --- 0.51354 0.51445 0.54713 0.55690 0.56975 Eigenvalues --- 0.61022 0.62693 0.64044 0.74601 0.77074 Eigenvalues --- 0.77180 0.81106 0.91839 0.93834 0.93893 Eigenvalues --- 0.95451 0.96078 0.98416 0.99902 0.99982 Eigenvalues --- 1.036531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.601 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.76981 0.24162 0.03294 -0.04438 Cosine: 0.775 > 0.710 Length: 1.178 GDIIS step was calculated using 4 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03675862 RMS(Int)= 0.00038525 Iteration 2 RMS(Cart)= 0.00063965 RMS(Int)= 0.00007240 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00007240 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.08939 -0.00234 0.00092 0.00351 0.00443 3.09381 R2 3.02267 -0.00310 0.00104 0.00062 0.00166 3.02433 R3 3.05401 -0.00245 0.00083 0.00379 0.00462 3.05863 R4 2.78230 -0.00075 0.00009 0.00025 0.00034 2.78263 R5 3.07822 -0.00247 0.00099 0.00281 0.00380 3.08201 R6 3.04570 -0.00309 0.00091 0.00283 0.00374 3.04944 R7 3.05901 -0.00311 0.00095 0.00310 0.00405 3.06306 R8 2.77858 -0.00073 0.00016 -0.00011 0.00004 2.77862 R9 2.73958 -0.00098 0.00069 0.00258 0.00327 2.74284 R10 1.84128 -0.00220 0.00089 -0.00099 -0.00010 1.84119 R11 1.84240 -0.00224 0.00086 -0.00085 0.00001 1.84241 R12 1.84255 -0.00251 0.00100 -0.00153 -0.00053 1.84202 R13 2.68032 0.00052 -0.00155 0.00625 0.00471 2.68503 R14 1.82980 -0.00007 -0.00011 -0.00029 -0.00040 1.82940 R15 2.66296 0.00134 0.00006 0.00146 0.00153 2.66448 R16 1.83062 -0.00006 -0.00017 -0.00007 -0.00023 1.83039 R17 2.67343 0.00104 -0.00035 0.00059 0.00021 2.67364 R18 2.71064 0.00039 0.00074 -0.00114 -0.00033 2.71032 R19 2.30491 0.00034 -0.00050 0.00207 0.00158 2.30649 R20 2.30115 0.00013 -0.00028 0.00060 0.00032 2.30148 R21 2.77156 0.00243 0.00139 0.00214 0.00353 2.77510 R22 2.65648 -0.00006 0.00184 -0.00377 -0.00192 2.65456 R23 2.61789 -0.00118 0.00027 -0.00083 -0.00056 2.61733 R24 2.61333 -0.00211 0.00086 -0.00273 -0.00186 2.61147 R25 2.67544 -0.00182 0.00076 0.00055 0.00131 2.67675 R26 1.92054 -0.00162 0.00093 -0.00168 -0.00075 1.91979 R27 2.85377 0.00028 -0.00060 0.00141 0.00082 2.85458 R28 2.07312 -0.00009 0.00011 -0.00064 -0.00053 2.07259 R29 2.06684 -0.00001 -0.00004 0.00003 -0.00002 2.06683 R30 2.95237 0.00041 0.00187 -0.00595 -0.00418 2.94819 R31 2.07252 -0.00015 0.00015 -0.00124 -0.00109 2.07143 R32 2.91644 -0.00015 0.00041 -0.00019 0.00030 2.91674 R33 2.07612 -0.00004 0.00014 -0.00079 -0.00065 2.07548 R34 2.90709 0.00079 -0.00009 0.00191 0.00180 2.90889 R35 2.06826 -0.00094 0.00009 -0.00186 -0.00176 2.06650 R36 2.06924 -0.00081 -0.00082 0.00061 -0.00021 2.06904 R37 2.75708 -0.00267 0.00105 -0.00307 -0.00204 2.75505 R38 2.54819 0.00011 -0.00016 0.00088 0.00070 2.54890 R39 2.05413 -0.00154 0.00106 -0.00167 -0.00061 2.05351 R40 2.04831 -0.00156 0.00102 -0.00174 -0.00071 2.04759 A1 1.77460 0.00039 -0.00070 -0.00027 -0.00098 1.77362 A2 1.83144 0.00023 -0.00070 0.00148 0.00076 1.83220 A3 1.93308 0.00006 -0.00007 0.00103 0.00097 1.93405 A4 1.76315 0.00047 -0.00085 0.00081 -0.00006 1.76309 A5 2.07356 -0.00031 0.00091 -0.00084 0.00007 2.07363 A6 2.05300 -0.00064 0.00105 -0.00182 -0.00077 2.05223 A7 1.74779 0.00009 -0.00049 -0.00186 -0.00236 1.74543 A8 1.74304 0.00073 -0.00094 0.00080 -0.00015 1.74289 A9 2.05122 -0.00000 0.00044 0.00024 0.00069 2.05190 A10 1.85437 0.00003 -0.00052 0.00158 0.00103 1.85540 A11 1.97931 -0.00020 0.00023 0.00164 0.00187 1.98118 A12 2.04881 -0.00049 0.00097 -0.00232 -0.00136 2.04745 A13 2.33952 -0.00277 0.00311 -0.01663 -0.01352 2.32600 A14 2.09036 -0.00048 -0.00011 -0.00635 -0.00647 2.08389 A15 1.97270 0.00009 -0.00065 -0.00124 -0.00189 1.97081 A16 1.96086 0.00014 -0.00117 0.00079 -0.00039 1.96048 A17 1.92798 0.00004 -0.00150 0.00172 0.00022 1.92820 A18 1.89588 -0.00097 -0.00007 -0.00146 -0.00153 1.89435 A19 1.88314 -0.00013 0.00074 -0.00191 -0.00117 1.88197 A20 1.91286 0.00016 -0.00021 0.00170 0.00103 1.91388 A21 2.08085 0.00606 0.00298 0.00611 0.00906 2.08991 A22 2.08711 -0.00438 -0.00249 -0.00553 -0.00804 2.07907 A23 2.10659 -0.00170 -0.00062 -0.00125 -0.00186 2.10473 A24 2.25296 -0.00008 0.00113 -0.00126 -0.00011 2.25284 A25 2.00343 0.00024 -0.00048 0.00112 0.00062 2.00405 A26 2.02651 -0.00016 -0.00069 0.00030 -0.00040 2.02611 A27 1.90126 0.00044 -0.00005 0.00018 0.00012 1.90138 A28 1.89797 -0.00009 -0.00004 -0.00089 -0.00093 1.89705 A29 1.91043 -0.00012 0.00027 -0.00114 -0.00087 1.90956 A30 1.91014 -0.00016 0.00015 -0.00113 -0.00099 1.90915 A31 1.92403 -0.00013 -0.00023 0.00167 0.00144 1.92548 A32 1.91970 0.00006 -0.00008 0.00127 0.00118 1.92088 A33 1.90421 -0.00063 0.00394 -0.00614 -0.00202 1.90219 A34 1.87857 -0.00052 0.00014 0.00370 0.00355 1.88212 A35 1.92572 0.00012 -0.00218 0.00191 -0.00019 1.92553 A36 2.04345 0.00370 0.00484 0.00302 0.00803 2.05148 A37 1.84084 -0.00169 -0.00536 -0.00023 -0.00569 1.83514 A38 1.86965 -0.00108 -0.00207 -0.00218 -0.00418 1.86546 A39 1.90441 0.00035 -0.00028 0.00136 0.00115 1.90556 A40 1.82184 0.00043 0.00040 0.00537 0.00564 1.82748 A41 1.93005 -0.00030 0.00058 -0.00312 -0.00253 1.92751 A42 1.97661 -0.00047 0.00114 -0.00691 -0.00566 1.97096 A43 1.92038 0.00010 -0.00063 0.00057 -0.00010 1.92028 A44 1.90855 -0.00010 -0.00114 0.00283 0.00166 1.91021 A45 1.90639 -0.00028 -0.00134 -0.00044 -0.00170 1.90468 A46 1.89588 -0.00017 -0.00275 0.00373 0.00107 1.89695 A47 1.95308 -0.00014 -0.00029 0.00070 0.00034 1.95342 A48 1.79514 0.00045 0.00058 0.00245 0.00261 1.79775 A49 1.95771 0.00027 0.00169 -0.00173 0.00009 1.95779 A50 1.94844 -0.00010 0.00203 -0.00440 -0.00224 1.94621 A51 2.00405 -0.00074 0.00216 -0.01075 -0.00850 1.99555 A52 1.94435 0.00071 -0.00090 0.00316 0.00239 1.94674 A53 1.95911 -0.00022 0.00203 -0.00684 -0.00488 1.95423 A54 1.78024 -0.00025 -0.00043 0.00490 0.00419 1.78443 A55 1.89746 0.00052 -0.00124 0.00506 0.00380 1.90126 A56 1.86600 0.00002 -0.00214 0.00680 0.00469 1.87069 A57 2.14626 0.00268 0.00202 -0.00076 0.00114 2.14740 A58 2.14739 -0.00364 -0.00162 -0.00053 -0.00228 2.14512 A59 1.98896 0.00099 -0.00067 0.00244 0.00170 1.99066 A60 2.10461 -0.00025 0.00037 -0.00098 -0.00061 2.10400 A61 2.21825 -0.00013 0.00071 0.00033 0.00104 2.21929 A62 1.96032 0.00039 -0.00108 0.00066 -0.00043 1.95990 A63 2.16081 0.00070 0.00081 0.00079 0.00160 2.16241 A64 1.99507 -0.00019 -0.00199 0.00327 0.00128 1.99636 A65 2.12729 -0.00050 0.00118 -0.00407 -0.00289 2.12440 A66 2.09571 -0.00029 0.00034 -0.00098 -0.00066 2.09505 A67 2.06437 0.00025 -0.00076 0.00234 0.00159 2.06596 A68 2.12306 0.00003 0.00042 -0.00138 -0.00095 2.12211 D1 -1.05220 -0.00136 0.00427 -0.03626 -0.03199 -1.08419 D2 0.77868 -0.00066 0.00288 -0.03506 -0.03217 0.74651 D3 3.01103 -0.00126 0.00366 -0.03565 -0.03199 2.97904 D4 2.90308 0.00108 -0.00452 0.03393 0.02943 2.93250 D5 1.01883 0.00060 -0.00329 0.03221 0.02891 1.04774 D6 -1.25465 0.00127 -0.00460 0.03456 0.02995 -1.22469 D7 1.11278 0.00017 -0.00131 0.01510 0.01378 1.12656 D8 2.95215 0.00080 -0.00258 0.01548 0.01292 2.96507 D9 -1.04470 0.00033 -0.00136 0.01377 0.01241 -1.03229 D10 3.13682 0.00045 -0.00199 0.01318 0.01121 -3.13516 D11 1.24070 0.00022 -0.00102 0.01179 0.01074 1.25145 D12 -0.99526 0.00027 -0.00181 0.01400 0.01219 -0.98308 D13 -0.86351 -0.00004 -0.00040 0.00872 0.00831 -0.85520 D14 0.94295 0.00078 -0.00174 0.00934 0.00760 0.95055 D15 -3.06414 0.00000 -0.00074 0.00878 0.00805 -3.05608 D16 -2.95197 0.00112 -0.00454 0.03777 0.03324 -2.91873 D17 1.52129 0.00076 -0.00353 0.03910 0.03556 1.55686 D18 -0.71441 0.00139 -0.00411 0.03726 0.03315 -0.68127 D19 3.11334 -0.00019 0.00060 -0.01253 -0.01193 3.10142 D20 1.03270 -0.00020 0.00049 -0.01075 -0.01026 1.02244 D21 -1.06492 -0.00015 0.00045 -0.01107 -0.01062 -1.07554 D22 1.58378 0.00014 -0.00128 0.03390 0.03279 1.61657 D23 -2.75371 0.00045 -0.00275 0.03845 0.03554 -2.71817 D24 -0.59467 0.00010 -0.00228 0.03596 0.03368 -0.56099 D25 -1.48293 -0.00054 0.00662 -0.06775 -0.06125 -1.54418 D26 2.78789 -0.00024 0.00639 -0.06921 -0.06272 2.72517 D27 0.69584 -0.00062 0.00837 -0.07542 -0.06702 0.62882 D28 -2.46167 -0.00317 -0.01063 0.00383 -0.00679 -2.46846 D29 -0.22768 0.00069 -0.00164 0.00602 0.00440 -0.22329 D30 1.80684 -0.00083 -0.00519 0.00657 0.00132 1.80816 D31 2.67175 -0.00063 0.00330 -0.02341 -0.02016 2.65158 D32 0.55386 -0.00049 0.00187 -0.01900 -0.01728 0.53658 D33 -1.49688 -0.00047 0.00270 -0.02380 -0.02114 -1.51802 D34 1.24509 0.00039 -0.00405 0.00849 0.00425 1.24934 D35 -0.89277 -0.00112 -0.01134 0.00638 -0.00481 -0.89758 D36 -2.96952 -0.00071 -0.00759 0.00752 -0.00006 -2.96958 D37 -1.75668 0.00068 -0.00281 0.01397 0.01098 -1.74570 D38 2.38864 -0.00082 -0.01010 0.01186 0.00192 2.39056 D39 0.31189 -0.00042 -0.00634 0.01299 0.00667 0.31856 D40 0.12880 -0.00017 0.00369 -0.01761 -0.01395 0.11485 D41 -3.04814 0.00059 -0.00102 0.01806 0.01709 -3.03105 D42 3.12897 -0.00068 0.00230 -0.02350 -0.02127 3.10770 D43 -0.04797 0.00008 -0.00241 0.01218 0.00977 -0.03820 D44 3.04753 0.00032 0.00057 -0.00831 -0.00772 3.03981 D45 -0.10000 0.00021 0.00015 -0.00908 -0.00891 -0.10891 D46 0.04786 -0.00002 0.00155 -0.00334 -0.00182 0.04604 D47 -3.09967 -0.00013 0.00112 -0.00412 -0.00301 -3.10268 D48 3.13754 0.00075 -0.00248 0.01963 0.01710 -3.12854 D49 0.03131 -0.00016 0.00209 -0.01606 -0.01397 0.01735 D50 -0.03127 0.00077 -0.00396 0.02695 0.02295 -0.00832 D51 -3.13749 -0.00014 0.00061 -0.00875 -0.00812 3.13757 D52 3.13474 0.00003 -0.00078 0.00616 0.00538 3.14011 D53 -0.00935 0.00020 -0.00060 0.00940 0.00878 -0.00057 D54 0.02066 0.00001 0.00071 -0.00124 -0.00054 0.02012 D55 -3.12343 0.00017 0.00090 0.00199 0.00287 -3.12056 D56 1.28310 -0.00021 0.00425 -0.01662 -0.01233 1.27077 D57 -2.97919 0.00027 0.00525 -0.01319 -0.00796 -2.98715 D58 -0.83734 -0.00012 0.00411 -0.01398 -0.00987 -0.84721 D59 -2.92704 -0.00015 0.00425 -0.01825 -0.01397 -2.94101 D60 -0.90615 0.00033 0.00526 -0.01482 -0.00960 -0.91574 D61 1.23570 -0.00006 0.00412 -0.01562 -0.01151 1.22420 D62 -0.81343 -0.00026 0.00409 -0.01635 -0.01222 -0.82566 D63 1.20747 0.00022 0.00509 -0.01292 -0.00785 1.19961 D64 -2.93387 -0.00017 0.00395 -0.01371 -0.00977 -2.94364 D65 1.82149 -0.00048 -0.00242 0.01467 0.01221 1.83369 D66 -0.18997 -0.00039 0.00103 0.00940 0.01041 -0.17955 D67 -2.28594 -0.00068 -0.00259 0.01402 0.01145 -2.27449 D68 -2.31066 0.00090 0.00660 0.01168 0.01826 -2.29240 D69 1.96107 0.00099 0.01006 0.00641 0.01646 1.97754 D70 -0.13491 0.00070 0.00644 0.01103 0.01750 -0.11740 D71 -0.24939 0.00023 0.00114 0.01164 0.01280 -0.23660 D72 -2.26085 0.00031 0.00459 0.00637 0.01100 -2.24984 D73 1.92636 0.00003 0.00097 0.01099 0.01204 1.93840 D74 -2.75104 0.00005 -0.00075 0.02236 0.02166 -2.72938 D75 -0.64578 0.00038 -0.00100 0.02386 0.02290 -0.62288 D76 1.32137 0.00048 -0.00408 0.03559 0.03153 1.35290 D77 1.46283 -0.00039 -0.00128 0.02098 0.01972 1.48254 D78 -2.71510 -0.00007 -0.00153 0.02248 0.02096 -2.69414 D79 -0.74795 0.00004 -0.00461 0.03421 0.02959 -0.71836 D80 -0.68556 -0.00012 -0.00041 0.02297 0.02256 -0.66300 D81 1.41970 0.00021 -0.00066 0.02447 0.02380 1.44350 D82 -2.89633 0.00031 -0.00374 0.03620 0.03243 -2.86391 D83 0.62151 -0.00045 0.00411 -0.03013 -0.02602 0.59549 D84 -1.52485 0.00021 0.00227 -0.02193 -0.01967 -1.54452 D85 2.76780 -0.00026 0.00465 -0.03214 -0.02746 2.74034 D86 2.64053 -0.00062 0.00167 -0.02790 -0.02624 2.61430 D87 0.49417 0.00004 -0.00017 -0.01970 -0.01989 0.47428 D88 -1.49636 -0.00043 0.00221 -0.02991 -0.02768 -1.52404 D89 -1.54029 -0.00008 0.00503 -0.03068 -0.02570 -1.56599 D90 2.59653 0.00058 0.00319 -0.02248 -0.01935 2.57718 D91 0.60600 0.00011 0.00557 -0.03269 -0.02714 0.57886 D92 -3.14076 0.00008 -0.00043 0.00491 0.00448 -3.13628 D93 -0.01011 0.00011 -0.00008 0.00257 0.00249 -0.00762 D94 0.00353 -0.00010 -0.00063 0.00142 0.00080 0.00433 D95 3.13418 -0.00007 -0.00028 -0.00092 -0.00119 3.13298 D96 -0.02343 -0.00001 0.00012 -0.00399 -0.00386 -0.02730 D97 3.12948 -0.00005 -0.00024 -0.00159 -0.00182 3.12766 D98 3.12453 0.00010 0.00058 -0.00319 -0.00260 3.12193 D99 -0.00574 0.00006 0.00023 -0.00079 -0.00056 -0.00630 Item Value Threshold Converged? Maximum Force 0.006060 0.002500 NO RMS Force 0.001099 0.001667 YES Maximum Displacement 0.179702 0.010000 NO RMS Displacement 0.036791 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.000116 0.000000 3 O 1.637176 1.630932 0.000000 4 O 1.600408 3.405482 2.509428 0.000000 5 O 1.618559 3.346535 2.582581 2.484178 0.000000 6 O 4.115482 1.613694 2.485655 4.661518 4.719599 7 O 3.458478 1.620900 2.488507 3.072941 3.997553 8 O 6.934621 8.106170 7.721929 5.377947 7.396427 9 O 5.697253 7.758509 6.903846 4.441916 6.191546 10 O 4.430012 5.222726 5.080962 2.938933 4.555627 11 O 1.472505 4.156670 2.561598 2.645926 2.644843 12 O 3.631289 1.470384 2.653574 4.159063 3.279747 13 O 6.312762 7.546271 7.353956 5.214210 5.754786 14 O 9.284366 9.124732 9.716913 8.341445 8.406079 15 N 6.549342 6.991958 7.156177 5.189285 6.279810 16 N 7.590484 8.033085 8.290027 6.548884 6.829134 17 C 2.636006 4.733112 3.888670 1.451451 2.998665 18 C 5.827134 6.532988 6.477786 4.314888 5.901413 19 C 3.924959 5.448989 4.872109 2.410792 4.354239 20 C 6.287444 7.555605 7.199902 4.787740 6.474946 21 C 5.168301 6.942398 6.304752 3.799217 5.419589 22 C 6.672017 7.419246 7.480812 5.495937 6.120929 23 C 8.367255 8.328785 8.835190 7.314499 7.627164 24 C 7.328734 7.223394 7.672042 6.002028 7.049520 25 C 8.181008 7.876441 8.476084 6.990621 7.683210 26 H 2.190266 3.515438 2.819291 3.369928 0.974313 27 H 4.165834 2.179433 2.575588 4.613991 5.072447 28 H 4.309914 2.164015 3.361669 3.846719 4.610704 29 H 7.849506 8.888198 8.598402 6.282284 8.244721 30 H 5.479369 7.834222 6.832360 4.437134 5.929627 31 H 7.905189 8.521655 8.708594 6.997140 6.992019 32 H 2.865980 5.423333 4.309841 2.080863 3.406544 33 H 2.898927 4.873478 4.190138 2.087589 2.628779 34 H 6.354857 6.724604 6.795100 4.796298 6.595062 35 H 4.114016 5.487319 4.863920 2.575428 4.894418 36 H 7.091035 8.415473 8.083704 5.663302 7.099030 37 H 5.231973 7.140944 6.501770 4.053587 5.178668 38 H 7.424862 7.108426 7.612702 6.030691 7.355320 39 H 8.919125 8.293396 9.053031 7.751545 8.447590 6 7 8 9 10 6 O 0.000000 7 O 2.588466 0.000000 8 O 9.260271 6.871338 0.000000 9 O 8.959974 6.949201 2.630627 0.000000 10 O 6.601318 4.166506 3.256227 3.610262 0.000000 11 O 4.921111 4.713116 7.563488 5.927139 5.506221 12 O 2.580562 2.641277 8.771051 8.418837 5.642512 13 O 9.104814 6.852107 4.315580 4.276284 3.122806 14 O 10.566174 8.391913 7.544120 8.564892 6.054713 15 N 8.417365 5.906366 3.622517 4.802003 2.347401 16 N 9.569795 7.280201 5.664101 6.350445 4.203742 17 C 6.081075 4.296680 4.522678 3.260558 2.400523 18 C 7.872350 5.350566 2.430161 3.643502 1.414832 19 C 6.745183 4.569286 3.061180 2.482744 1.434238 20 C 8.873988 6.462738 1.420856 2.439527 2.405820 21 C 8.272152 6.092138 2.406210 1.409983 2.358672 22 C 8.950635 6.584189 4.399768 4.982851 3.023396 23 C 9.782619 7.488497 6.356273 7.430639 4.890393 24 C 8.554327 6.035077 4.486776 6.043443 3.254570 25 C 9.221799 6.818190 5.747975 7.211442 4.406228 26 H 4.722916 4.497359 8.370348 7.106817 5.504709 27 H 0.974961 2.748131 9.052239 8.742201 6.644954 28 H 3.004230 0.974754 7.107630 7.472253 4.368349 29 H 10.042427 7.593538 0.968078 3.434090 3.943859 30 H 9.042830 7.210792 3.591164 0.968601 4.114199 31 H 10.095212 7.922175 6.349828 6.736352 4.896016 32 H 6.652357 5.129546 4.815278 2.973012 3.339927 33 H 6.358425 4.600728 5.006832 3.805535 2.565166 34 H 7.926035 5.359754 2.378947 4.206555 2.068979 35 H 6.589934 4.473861 2.951438 2.612809 2.088879 36 H 9.797350 7.376065 2.091624 2.963751 3.224019 37 H 8.572325 6.464449 3.297124 2.083722 2.737950 38 H 8.306403 5.758850 4.320525 6.163632 3.351293 39 H 9.537232 7.195735 6.514803 8.155975 5.244495 11 12 13 14 15 11 O 0.000000 12 O 4.858932 0.000000 13 O 7.228853 7.476936 0.000000 14 O 10.569429 8.567010 4.575678 0.000000 15 N 7.688285 7.073984 2.309208 4.068243 0.000000 16 N 8.751978 7.694540 2.287377 2.289843 2.337872 17 C 3.360411 5.259206 4.076738 7.777572 4.481512 18 C 6.839649 6.905696 2.813062 5.531261 1.468517 19 C 4.685741 6.061930 3.608753 7.280549 3.510906 20 C 7.027546 8.023212 2.906948 6.474557 2.590213 21 C 5.726553 7.450259 3.042749 7.233254 3.489277 22 C 7.754349 7.303667 1.220541 3.598593 1.404731 23 C 9.636890 7.927704 3.625450 1.217890 2.853431 24 C 8.579622 7.237936 3.550714 3.577938 1.385030 25 C 9.490288 7.660470 4.074519 2.398663 2.412746 26 H 2.913557 3.222353 6.567459 8.986636 7.150563 27 H 4.797915 3.415092 9.328263 11.051716 8.593957 28 H 5.627926 2.763814 6.942329 7.933494 5.774225 29 H 8.517783 9.506299 4.621053 7.453818 3.774630 30 H 5.529770 8.452747 4.522949 8.987327 5.405918 31 H 9.004188 8.074620 2.473659 2.486084 3.245061 32 H 3.078954 6.018394 4.652636 8.671677 5.336582 33 H 3.756323 5.087562 3.480356 7.097571 4.238967 34 H 7.381127 7.214105 3.846454 5.920012 2.049213 35 H 4.742168 6.333631 4.614596 8.098807 4.187005 36 H 7.820301 8.754917 2.558318 6.106297 2.671000 37 H 5.799083 7.455726 2.343201 6.821841 3.509867 38 H 8.667910 7.289704 4.388495 4.511109 2.083710 39 H 10.272612 8.050930 5.157992 2.708427 3.394894 16 17 18 19 20 16 N 0.000000 17 C 5.756801 0.000000 18 C 3.699755 3.599501 0.000000 19 C 5.243252 1.510579 2.328953 0.000000 20 C 4.432542 3.743719 1.560113 2.399839 0.000000 21 C 5.033031 2.545729 2.425733 1.543472 1.539318 22 C 1.381929 4.586505 2.485288 3.941076 3.103360 23 C 1.416473 6.724118 4.316162 6.126506 5.298572 24 C 2.674254 5.548735 2.460600 4.584780 3.745218 25 C 2.387194 6.557695 3.726995 5.756827 4.923627 26 H 7.533403 3.950234 6.844517 5.326524 7.437375 27 H 9.940263 6.062608 7.896497 6.651614 8.801580 28 H 7.061237 4.924292 5.405323 5.037227 6.677973 29 H 5.721976 5.423052 2.855879 3.955424 1.957207 30 H 6.723418 3.194988 4.348412 2.871715 3.236640 31 H 1.015911 6.127354 4.501839 5.789880 5.046813 32 H 6.560219 1.096767 4.375056 2.141173 4.161884 33 H 5.093024 1.093717 3.701733 2.150724 3.965985 34 H 4.385177 4.318382 1.096155 2.953517 2.151470 35 H 6.148287 2.150412 2.819714 1.098295 2.817332 36 H 4.056396 4.501179 2.217557 3.323413 1.093546 37 H 4.547997 2.650433 2.856081 2.162819 2.136365 38 H 3.758190 5.741709 2.568055 4.652718 3.898687 39 H 3.380278 7.450342 4.586274 6.633449 5.832164 21 22 23 24 25 21 C 0.000000 22 C 3.657377 0.000000 23 C 6.094080 2.526664 0.000000 24 C 4.769722 2.423201 2.431765 0.000000 25 C 5.899282 2.854076 1.457907 1.348818 0.000000 26 H 6.368905 6.929835 8.293836 7.867283 8.413285 27 H 8.180774 9.211857 10.194718 8.775899 9.556171 28 H 6.504581 6.510032 7.090655 5.686233 6.349760 29 H 3.216463 4.577777 6.304574 4.475498 5.659999 30 H 1.939725 5.390856 7.897876 6.705337 7.811429 31 H 5.470973 2.029930 2.074622 3.689946 3.309309 32 H 2.725694 5.348571 7.625425 6.489445 7.519893 33 H 2.867682 4.052605 6.128271 5.330860 6.170138 34 H 3.205571 3.340882 4.713239 2.460035 3.807732 35 H 2.171944 4.847469 6.915451 5.099541 6.360780 36 H 2.190829 2.835723 5.003191 3.844588 4.836230 37 H 1.094886 3.245391 5.765603 4.879883 5.835082 38 H 4.993372 3.365811 3.435446 1.086673 2.131055 39 H 6.866066 3.937560 2.191076 2.127074 1.083540 26 27 28 29 30 26 H 0.000000 27 H 5.168268 0.000000 28 H 5.080202 3.306453 0.000000 29 H 9.217625 9.850456 7.741088 0.000000 30 H 6.788508 8.841578 7.806617 4.376539 0.000000 31 H 7.627207 10.508133 7.746563 6.427698 6.990696 32 H 4.259881 6.546174 5.848424 5.745530 2.628257 33 H 3.554036 6.499913 5.112208 5.824919 3.669524 34 H 7.532469 7.883320 5.328181 2.642615 5.020820 35 H 5.842411 6.345854 5.004350 3.887948 3.114484 36 H 8.034991 9.780068 7.537723 2.204819 3.642267 37 H 6.080463 8.584300 6.853964 3.967420 2.201127 38 H 8.192187 8.446798 5.372683 4.285522 6.910443 39 H 9.141034 9.889726 6.606471 6.361427 8.794722 31 32 33 34 35 31 H 0.000000 32 H 6.846438 0.000000 33 H 5.340303 1.794977 0.000000 34 H 5.284934 5.091604 4.581290 0.000000 35 H 6.770708 2.544708 3.054360 3.072328 0.000000 36 H 4.562622 4.863616 4.522920 2.852837 3.868167 37 H 4.807956 2.806146 2.560243 3.834078 3.055417 38 H 4.773309 6.684490 5.714763 2.098490 4.938978 39 H 4.225015 8.444891 7.104431 4.468757 7.145181 36 37 38 39 36 H 0.000000 37 H 2.339227 0.000000 38 H 4.198685 5.323836 0.000000 39 H 5.785240 6.870336 2.487712 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.185695 0.833319 0.922445 2 15 0 3.793035 -1.676506 -0.604844 3 8 0 4.052577 -0.169148 -0.038763 4 8 0 1.861205 1.050324 0.050700 5 8 0 2.622620 -0.110094 2.110995 6 8 0 5.146727 -1.893284 -1.456039 7 8 0 2.621780 -1.370384 -1.682697 8 8 0 -2.779206 2.867742 -1.970658 9 8 0 -1.407598 4.055641 -0.065984 10 8 0 -0.943401 0.523673 -0.652259 11 8 0 3.983539 2.010036 1.305921 12 8 0 3.542690 -2.739410 0.379835 13 8 0 -3.078962 0.501759 1.626077 14 8 0 -4.940661 -3.651026 1.151444 15 7 0 -3.084847 -0.423951 -0.489453 16 7 0 -4.002835 -1.569681 1.329956 17 6 0 0.702683 1.678232 0.659196 18 6 0 -2.288157 0.665285 -1.068585 19 6 0 -0.383519 1.816056 -0.381487 20 6 0 -2.732946 2.128117 -0.758369 21 6 0 -1.576846 2.666193 0.103843 22 6 0 -3.366315 -0.425927 0.886789 23 6 0 -4.382003 -2.721305 0.597570 24 6 0 -3.397581 -1.521344 -1.274457 25 6 0 -4.023576 -2.623038 -0.812170 26 1 0 3.330322 -0.481027 2.668538 27 1 0 5.335897 -1.142503 -2.048570 28 1 0 2.204044 -2.200353 -1.977306 29 1 0 -3.678269 2.819705 -2.326402 30 1 0 -0.969262 4.400009 0.726140 31 1 0 -4.208728 -1.585007 2.324666 32 1 0 0.990655 2.673521 1.018878 33 1 0 0.353095 1.064294 1.494112 34 1 0 -2.366816 0.531977 -2.153756 35 1 0 0.028960 2.255361 -1.299705 36 1 0 -3.684672 2.164952 -0.221056 37 1 0 -1.799813 2.404758 1.143417 38 1 0 -3.101880 -1.426866 -2.315847 39 1 0 -4.261631 -3.455830 -1.463206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2478450 0.1062782 0.0869943 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2812.0667885363 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.42880619 A.U. after 16 cycles Convg = 0.7945D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004629462 RMS 0.000877100 Step number 9 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 2.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00329 0.00467 0.00902 0.01342 Eigenvalues --- 0.01388 0.02044 0.02383 0.02471 0.02586 Eigenvalues --- 0.02650 0.02666 0.02735 0.02752 0.02818 Eigenvalues --- 0.02913 0.03193 0.03649 0.04059 0.04445 Eigenvalues --- 0.05153 0.05202 0.05284 0.05361 0.05381 Eigenvalues --- 0.05430 0.05455 0.05522 0.05729 0.05746 Eigenvalues --- 0.05817 0.06090 0.06214 0.06706 0.07886 Eigenvalues --- 0.08644 0.10008 0.11634 0.13125 0.13688 Eigenvalues --- 0.13821 0.13900 0.14651 0.14758 0.15327 Eigenvalues --- 0.15792 0.15990 0.15999 0.16001 0.16005 Eigenvalues --- 0.16008 0.16011 0.16161 0.16386 0.17228 Eigenvalues --- 0.18412 0.19656 0.20230 0.21289 0.21459 Eigenvalues --- 0.21951 0.22055 0.22091 0.22406 0.23620 Eigenvalues --- 0.24302 0.24570 0.24721 0.25006 0.25333 Eigenvalues --- 0.25620 0.27142 0.27438 0.27992 0.33607 Eigenvalues --- 0.33911 0.34016 0.34296 0.34302 0.34699 Eigenvalues --- 0.37087 0.38306 0.39033 0.41249 0.42601 Eigenvalues --- 0.46895 0.48544 0.49136 0.50658 0.51196 Eigenvalues --- 0.51366 0.52473 0.53928 0.55614 0.56930 Eigenvalues --- 0.61014 0.62756 0.63083 0.70803 0.77094 Eigenvalues --- 0.77178 0.80274 0.91778 0.93857 0.93900 Eigenvalues --- 0.95607 0.96444 0.98407 0.99933 0.99973 Eigenvalues --- 1.029591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.358 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.88920 -0.45270 -0.39373 -0.13853 0.09575 Cosine: 0.706 > 0.670 Length: 1.401 GDIIS step was calculated using 5 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.07866481 RMS(Int)= 0.00284716 Iteration 2 RMS(Cart)= 0.00427221 RMS(Int)= 0.00009848 Iteration 3 RMS(Cart)= 0.00002320 RMS(Int)= 0.00009770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009770 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09381 -0.00334 0.00358 0.00226 0.00584 3.09966 R2 3.02433 -0.00368 0.00057 -0.00213 -0.00156 3.02277 R3 3.05863 -0.00410 0.00401 0.00086 0.00487 3.06350 R4 2.78263 -0.00090 0.00022 -0.00001 0.00022 2.78285 R5 3.08201 -0.00307 0.00282 0.00195 0.00477 3.08678 R6 3.04944 -0.00461 0.00296 -0.00045 0.00251 3.05195 R7 3.06306 -0.00463 0.00329 -0.00032 0.00297 3.06603 R8 2.77862 -0.00076 -0.00019 -0.00022 -0.00041 2.77821 R9 2.74284 -0.00159 0.00268 0.00149 0.00417 2.74702 R10 1.84119 -0.00206 -0.00128 -0.00160 -0.00287 1.83831 R11 1.84241 -0.00224 -0.00112 -0.00176 -0.00288 1.83952 R12 1.84202 -0.00225 -0.00184 -0.00238 -0.00423 1.83779 R13 2.68503 -0.00103 0.00708 0.00026 0.00734 2.69236 R14 1.82940 0.00003 -0.00020 -0.00061 -0.00081 1.82859 R15 2.66448 0.00122 0.00126 0.00591 0.00717 2.67166 R16 1.83039 -0.00011 0.00003 -0.00097 -0.00093 1.82946 R17 2.67364 0.00044 0.00046 0.00243 0.00304 2.67669 R18 2.71032 -0.00006 -0.00114 -0.00065 -0.00201 2.70830 R19 2.30649 0.00022 0.00229 0.00255 0.00485 2.31133 R20 2.30148 -0.00009 0.00068 0.00070 0.00137 2.30285 R21 2.77510 -0.00014 0.00146 0.00231 0.00377 2.77886 R22 2.65456 -0.00097 -0.00495 -0.00347 -0.00838 2.64617 R23 2.61733 -0.00106 -0.00087 -0.00199 -0.00286 2.61447 R24 2.61147 -0.00154 -0.00313 -0.00339 -0.00648 2.60499 R25 2.67675 -0.00187 0.00046 -0.00042 0.00004 2.67679 R26 1.91979 -0.00132 -0.00210 -0.00146 -0.00357 1.91623 R27 2.85458 0.00007 0.00167 0.00004 0.00171 2.85629 R28 2.07259 -0.00000 -0.00075 -0.00028 -0.00103 2.07155 R29 2.06683 0.00000 0.00003 0.00013 0.00015 2.06698 R30 2.94819 -0.00004 -0.00729 -0.00429 -0.01126 2.93693 R31 2.07143 0.00011 -0.00136 -0.00053 -0.00190 2.06953 R32 2.91674 0.00010 -0.00048 -0.00012 -0.00086 2.91588 R33 2.07548 0.00008 -0.00098 -0.00011 -0.00109 2.07439 R34 2.90889 0.00069 0.00151 0.00353 0.00505 2.91394 R35 2.06650 -0.00039 -0.00140 -0.00312 -0.00452 2.06198 R36 2.06904 -0.00022 0.00086 -0.00069 0.00017 2.06921 R37 2.75505 -0.00164 -0.00346 -0.00346 -0.00696 2.74809 R38 2.54890 -0.00001 0.00093 0.00132 0.00222 2.55111 R39 2.05351 -0.00136 -0.00214 -0.00161 -0.00376 2.04976 R40 2.04759 -0.00130 -0.00218 -0.00164 -0.00381 2.04378 A1 1.77362 0.00039 0.00009 -0.00119 -0.00107 1.77255 A2 1.83220 0.00019 0.00182 0.00172 0.00359 1.83579 A3 1.93405 0.00006 0.00096 0.00239 0.00334 1.93739 A4 1.76309 0.00038 0.00130 -0.00067 0.00067 1.76376 A5 2.07363 -0.00034 -0.00128 -0.00076 -0.00205 2.07158 A6 2.05223 -0.00051 -0.00236 -0.00139 -0.00375 2.04847 A7 1.74543 0.00017 -0.00169 -0.00271 -0.00438 1.74105 A8 1.74289 0.00088 0.00123 0.00323 0.00449 1.74738 A9 2.05190 0.00006 0.00004 0.00242 0.00245 2.05435 A10 1.85540 -0.00011 0.00188 -0.00001 0.00193 1.85733 A11 1.98118 -0.00033 0.00164 0.00050 0.00214 1.98332 A12 2.04745 -0.00049 -0.00294 -0.00323 -0.00617 2.04128 A13 2.32600 -0.00197 -0.01830 -0.02114 -0.03944 2.28656 A14 2.08389 -0.00015 -0.00673 -0.00740 -0.01413 2.06976 A15 1.97081 0.00014 -0.00131 0.00005 -0.00126 1.96955 A16 1.96048 0.00000 0.00089 0.00131 0.00220 1.96268 A17 1.92820 -0.00018 0.00264 -0.00159 0.00105 1.92925 A18 1.89435 -0.00083 -0.00051 -0.00816 -0.00867 1.88568 A19 1.88197 0.00015 -0.00238 0.00148 -0.00090 1.88107 A20 1.91388 0.00006 0.00255 -0.00130 0.00145 1.91534 A21 2.08991 -0.00014 0.00371 0.00029 0.00391 2.09383 A22 2.07907 0.00037 -0.00345 -0.00184 -0.00535 2.07372 A23 2.10473 -0.00025 -0.00074 -0.00038 -0.00109 2.10364 A24 2.25284 -0.00042 -0.00188 -0.00155 -0.00342 2.24943 A25 2.00405 0.00031 0.00134 0.00175 0.00302 2.00707 A26 2.02611 0.00011 0.00072 -0.00008 0.00057 2.02668 A27 1.90138 0.00033 -0.00010 0.00210 0.00200 1.90337 A28 1.89705 -0.00001 -0.00090 0.00067 -0.00023 1.89682 A29 1.90956 -0.00002 -0.00145 0.00015 -0.00130 1.90826 A30 1.90915 -0.00012 -0.00113 -0.00240 -0.00353 1.90562 A31 1.92548 -0.00025 0.00192 -0.00160 0.00032 1.92580 A32 1.92088 0.00008 0.00158 0.00113 0.00273 1.92360 A33 1.90219 0.00010 -0.00798 0.00050 -0.00775 1.89443 A34 1.88212 0.00010 0.00218 0.00454 0.00713 1.88924 A35 1.92553 -0.00017 0.00344 -0.00203 0.00131 1.92684 A36 2.05148 0.00010 -0.00114 0.00383 0.00255 2.05403 A37 1.83514 0.00012 0.00324 -0.00132 0.00205 1.83719 A38 1.86546 -0.00029 0.00099 -0.00620 -0.00536 1.86011 A39 1.90556 0.00008 0.00134 0.00467 0.00617 1.91173 A40 1.82748 -0.00002 0.00528 0.00336 0.00848 1.83596 A41 1.92751 0.00023 -0.00407 0.00494 0.00088 1.92839 A42 1.97096 0.00001 -0.00732 -0.00569 -0.01306 1.95790 A43 1.92028 -0.00010 0.00100 -0.00230 -0.00139 1.91889 A44 1.91021 -0.00018 0.00379 -0.00442 -0.00057 1.90965 A45 1.90468 0.00008 -0.00037 0.00105 0.00054 1.90523 A46 1.89695 0.00025 0.00455 0.00484 0.00930 1.90625 A47 1.95342 -0.00034 0.00091 -0.00175 -0.00075 1.95267 A48 1.79775 -0.00022 0.00280 -0.00428 -0.00094 1.79681 A49 1.95779 0.00027 -0.00291 0.00331 0.00023 1.95803 A50 1.94621 -0.00002 -0.00465 -0.00316 -0.00800 1.93821 A51 1.99555 -0.00050 -0.01141 -0.01045 -0.02186 1.97369 A52 1.94674 0.00039 0.00353 0.00796 0.01152 1.95826 A53 1.95423 0.00003 -0.00775 -0.00037 -0.00819 1.94604 A54 1.78443 0.00008 0.00508 -0.00174 0.00339 1.78782 A55 1.90126 0.00019 0.00528 0.00522 0.01031 1.91158 A56 1.87069 -0.00017 0.00772 -0.00011 0.00750 1.87819 A57 2.14740 0.00078 -0.00278 0.00225 -0.00085 2.14655 A58 2.14512 -0.00135 0.00101 -0.00408 -0.00339 2.14173 A59 1.99066 0.00057 0.00266 0.00173 0.00424 1.99491 A60 2.10400 -0.00030 -0.00122 -0.00125 -0.00247 2.10153 A61 2.21929 -0.00032 0.00003 0.00049 0.00051 2.21980 A62 1.95990 0.00062 0.00119 0.00076 0.00193 1.96182 A63 2.16241 -0.00035 0.00033 -0.00095 -0.00063 2.16177 A64 1.99636 0.00018 0.00466 0.00044 0.00510 2.00146 A65 2.12440 0.00017 -0.00499 0.00047 -0.00453 2.11987 A66 2.09505 -0.00018 -0.00120 -0.00023 -0.00148 2.09357 A67 2.06596 0.00012 0.00282 0.00125 0.00408 2.07004 A68 2.12211 0.00007 -0.00163 -0.00092 -0.00254 2.11957 D1 -1.08419 -0.00142 -0.03857 -0.06937 -0.10792 -1.19211 D2 0.74651 -0.00083 -0.03653 -0.06999 -0.10654 0.63997 D3 2.97904 -0.00130 -0.03760 -0.06901 -0.10660 2.87244 D4 2.93250 0.00103 0.03661 0.05958 0.09615 3.02866 D5 1.04774 0.00062 0.03417 0.05827 0.09247 1.14020 D6 -1.22469 0.00121 0.03711 0.06128 0.09840 -1.12629 D7 1.12656 0.00013 0.01584 0.02564 0.04150 1.16806 D8 2.96507 0.00073 0.01696 0.02463 0.04157 3.00663 D9 -1.03229 0.00025 0.01470 0.02205 0.03675 -0.99554 D10 -3.13516 0.00032 0.01449 0.01749 0.03193 -3.10322 D11 1.25145 0.00017 0.01248 0.01737 0.02990 1.28135 D12 -0.98308 0.00006 0.01529 0.01745 0.03273 -0.95034 D13 -0.85520 -0.00011 0.00907 0.01395 0.02304 -0.83216 D14 0.95055 0.00086 0.01037 0.01648 0.02683 0.97738 D15 -3.05608 -0.00013 0.00930 0.01255 0.02184 -3.03424 D16 -2.91873 0.00102 0.04049 0.06448 0.10495 -2.81378 D17 1.55686 0.00057 0.04133 0.06628 0.10762 1.66448 D18 -0.68127 0.00150 0.03965 0.06813 0.10778 -0.57348 D19 3.10142 -0.00014 -0.01257 -0.02461 -0.03718 3.06423 D20 1.02244 -0.00018 -0.01063 -0.02332 -0.03395 0.98849 D21 -1.07554 -0.00026 -0.01116 -0.02519 -0.03635 -1.11190 D22 1.61657 0.00031 0.03469 0.06721 0.10171 1.71828 D23 -2.71817 0.00021 0.04027 0.06518 0.10564 -2.61253 D24 -0.56099 0.00014 0.03813 0.06341 0.10154 -0.45945 D25 -1.54418 -0.00029 -0.07274 -0.10918 -0.18206 -1.72624 D26 2.72517 -0.00034 -0.07424 -0.10563 -0.17990 2.54527 D27 0.62882 -0.00041 -0.08125 -0.11076 -0.19185 0.43697 D28 -2.46846 -0.00002 0.01354 0.02064 0.03427 -2.43419 D29 -0.22329 0.00025 0.00800 0.02899 0.03710 -0.18619 D30 1.80816 -0.00012 0.01225 0.02307 0.03549 1.84366 D31 2.65158 -0.00010 -0.02749 -0.02022 -0.04757 2.60402 D32 0.53658 -0.00014 -0.02254 -0.01783 -0.04019 0.49639 D33 -1.51802 -0.00003 -0.02797 -0.01694 -0.04474 -1.56275 D34 1.24934 -0.00007 0.01499 -0.01241 0.00282 1.25216 D35 -0.89758 -0.00038 0.01990 -0.02185 -0.00217 -0.89975 D36 -2.96958 -0.00016 0.01687 -0.01525 0.00162 -2.96796 D37 -1.74570 0.00005 0.01846 0.00247 0.02116 -1.72454 D38 2.39056 -0.00025 0.02337 -0.00697 0.01617 2.40674 D39 0.31856 -0.00004 0.02034 -0.00036 0.01997 0.33853 D40 0.11485 0.00037 -0.01469 0.01788 0.00326 0.11811 D41 -3.03105 -0.00041 0.01629 -0.00740 0.00893 -3.02212 D42 3.10770 0.00030 -0.01846 0.00265 -0.01575 3.09194 D43 -0.03820 -0.00048 0.01252 -0.02263 -0.01009 -0.04829 D44 3.03981 0.00012 -0.00774 0.00023 -0.00743 3.03238 D45 -0.10891 0.00005 -0.00815 -0.00614 -0.01426 -0.12317 D46 0.04604 0.00023 -0.00463 0.01519 0.01059 0.05664 D47 -3.10268 0.00016 -0.00503 0.00881 0.00376 -3.09892 D48 -3.12854 -0.00036 0.01557 -0.01131 0.00433 -3.12422 D49 0.01735 0.00042 -0.01525 0.01392 -0.00133 0.01602 D50 -0.00832 -0.00032 0.02390 -0.00421 0.01974 0.01142 D51 3.13757 0.00046 -0.00692 0.02102 0.01409 -3.13153 D52 3.14011 -0.00011 0.00607 -0.00129 0.00475 -3.13832 D53 -0.00057 -0.00008 0.00833 0.00322 0.01155 0.01098 D54 0.02012 -0.00015 -0.00236 -0.00849 -0.01083 0.00929 D55 -3.12056 -0.00012 -0.00010 -0.00397 -0.00403 -3.12460 D56 1.27077 0.00007 -0.01915 0.01187 -0.00719 1.26358 D57 -2.98715 0.00010 -0.01610 0.01564 -0.00056 -2.98771 D58 -0.84721 -0.00020 -0.01560 0.00423 -0.01135 -0.85856 D59 -2.94101 0.00018 -0.02096 0.01252 -0.00835 -2.94936 D60 -0.91574 0.00021 -0.01790 0.01628 -0.00173 -0.91747 D61 1.22420 -0.00009 -0.01740 0.00487 -0.01251 1.21169 D62 -0.82566 0.00005 -0.01848 0.01135 -0.00704 -0.83270 D63 1.19961 0.00008 -0.01543 0.01512 -0.00042 1.19919 D64 -2.94364 -0.00023 -0.01493 0.00371 -0.01120 -2.95484 D65 1.83369 -0.00002 0.01595 -0.02355 -0.00760 1.82609 D66 -0.17955 -0.00023 0.00941 -0.02738 -0.01796 -0.19752 D67 -2.27449 -0.00021 0.01475 -0.02270 -0.00800 -2.28250 D68 -2.29240 0.00027 0.00605 -0.01625 -0.01016 -2.30257 D69 1.97754 0.00006 -0.00049 -0.02009 -0.02053 1.95701 D70 -0.11740 0.00009 0.00485 -0.01540 -0.01057 -0.12797 D71 -0.23660 0.00027 0.01027 -0.02023 -0.00998 -0.24657 D72 -2.24984 0.00007 0.00374 -0.02406 -0.02034 -2.27018 D73 1.93840 0.00009 0.00908 -0.01938 -0.01038 1.92802 D74 -2.72938 -0.00030 0.02589 -0.00448 0.02138 -2.70800 D75 -0.62288 -0.00003 0.02757 -0.00139 0.02618 -0.59670 D76 1.35290 -0.00012 0.04059 -0.00032 0.04030 1.39320 D77 1.48254 -0.00039 0.02483 -0.00920 0.01563 1.49817 D78 -2.69414 -0.00012 0.02651 -0.00611 0.02043 -2.67371 D79 -0.71836 -0.00021 0.03953 -0.00505 0.03455 -0.68381 D80 -0.66300 -0.00013 0.02583 0.00095 0.02676 -0.63624 D81 1.44350 0.00013 0.02751 0.00405 0.03156 1.47506 D82 -2.86391 0.00005 0.04052 0.00511 0.04568 -2.81823 D83 0.59549 -0.00029 -0.03314 0.00528 -0.02791 0.56759 D84 -1.54452 0.00006 -0.02446 0.01471 -0.00979 -1.55431 D85 2.74034 -0.00012 -0.03544 0.00971 -0.02573 2.71461 D86 2.61430 -0.00020 -0.03017 0.00642 -0.02383 2.59047 D87 0.47428 0.00015 -0.02149 0.01585 -0.00571 0.46857 D88 -1.52404 -0.00003 -0.03247 0.01084 -0.02166 -1.54570 D89 -1.56599 -0.00002 -0.03433 0.00623 -0.02807 -1.59405 D90 2.57718 0.00033 -0.02565 0.01566 -0.00995 2.56723 D91 0.57886 0.00014 -0.03662 0.01065 -0.02589 0.55296 D92 -3.13628 -0.00017 0.00403 -0.00744 -0.00342 -3.13969 D93 -0.00762 0.00000 0.00226 0.00193 0.00421 -0.00342 D94 0.00433 -0.00020 0.00158 -0.01232 -0.01078 -0.00645 D95 3.13298 -0.00003 -0.00019 -0.00295 -0.00315 3.12983 D96 -0.02730 0.00013 -0.00302 0.00384 0.00082 -0.02647 D97 3.12766 -0.00005 -0.00121 -0.00586 -0.00707 3.12059 D98 3.12193 0.00020 -0.00261 0.01067 0.00806 3.12999 D99 -0.00630 0.00003 -0.00081 0.00097 0.00017 -0.00613 Item Value Threshold Converged? Maximum Force 0.004629 0.002500 NO RMS Force 0.000877 0.001667 YES Maximum Displacement 0.378322 0.010000 NO RMS Displacement 0.079861 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.979086 0.000000 3 O 1.640267 1.633455 0.000000 4 O 1.599582 3.426958 2.510113 0.000000 5 O 1.621136 3.272974 2.590635 2.486222 0.000000 6 O 4.111380 1.615021 2.484031 4.669578 4.679705 7 O 3.453046 1.622473 2.496345 3.104531 3.898388 8 O 6.959290 8.254381 7.768600 5.414911 7.454458 9 O 5.647402 7.787581 6.847571 4.420959 6.224104 10 O 4.447266 5.367902 5.144237 2.944050 4.597661 11 O 1.472620 4.144120 2.567231 2.643703 2.644177 12 O 3.587120 1.470166 2.657551 4.191536 3.175059 13 O 6.229580 7.627772 7.351698 5.143315 5.714509 14 O 9.202927 9.246968 9.755525 8.259637 8.301273 15 N 6.532637 7.161919 7.225206 5.166689 6.269867 16 N 7.507457 8.142216 8.312730 6.469584 6.748867 17 C 2.626235 4.781179 3.895213 1.453659 3.042507 18 C 5.839875 6.704830 6.549977 4.324240 5.932243 19 C 3.920851 5.536413 4.886017 2.415032 4.393896 20 C 6.283786 7.688364 7.235266 4.795211 6.512916 21 C 5.146395 7.025464 6.305041 3.795670 5.461768 22 C 6.610791 7.538761 7.510608 5.437101 6.079159 23 C 8.299176 8.464172 8.880614 7.243012 7.542258 24 C 7.313998 7.410342 7.753405 5.974719 7.018330 25 C 8.143560 8.046995 8.547094 6.942232 7.619680 26 H 2.190671 3.448467 2.845073 3.372404 0.972792 27 H 4.169102 2.180994 2.564067 4.610498 5.042857 28 H 4.251525 2.164565 3.354612 3.832971 4.420992 29 H 7.885926 9.093023 8.681191 6.334945 8.308895 30 H 5.545106 7.959827 6.893020 4.534146 6.062936 31 H 7.805575 8.608526 8.716391 6.907705 6.902112 32 H 2.837725 5.430298 4.275564 2.082200 3.455519 33 H 2.901123 4.944573 4.233336 2.088639 2.691793 34 H 6.401908 6.937212 6.900844 4.836764 6.642511 35 H 4.106320 5.561862 4.854538 2.582929 4.922158 36 H 7.067817 8.542260 8.110306 5.654602 7.121790 37 H 5.200717 7.228340 6.509264 4.044336 5.225288 38 H 7.443251 7.326889 7.720649 6.032316 7.348475 39 H 8.888034 8.475137 9.134118 7.705408 8.378985 6 7 8 9 10 6 O 0.000000 7 O 2.592656 0.000000 8 O 9.363873 7.053833 0.000000 9 O 8.936402 7.029215 2.651711 0.000000 10 O 6.707681 4.292622 3.257726 3.603394 0.000000 11 O 4.939139 4.747507 7.540551 5.804244 5.483152 12 O 2.583320 2.637501 8.985047 8.501017 5.864065 13 O 9.167862 6.907951 4.326426 4.276193 3.124727 14 O 10.706352 8.426948 7.555046 8.563980 6.038524 15 N 8.568591 6.040827 3.628496 4.802509 2.343822 16 N 9.678346 7.328289 5.675047 6.349449 4.192744 17 C 6.104456 4.355123 4.542680 3.241013 2.405662 18 C 8.011316 5.514842 2.428755 3.641924 1.416441 19 C 6.792558 4.675941 3.082921 2.467853 1.433173 20 C 8.967447 6.611747 1.424738 2.454369 2.408354 21 C 8.313485 6.200611 2.419516 1.413780 2.365153 22 C 9.056536 6.661227 4.409542 4.984781 3.020085 23 C 9.926411 7.546092 6.365763 7.429516 4.873916 24 C 8.733409 6.169834 4.494138 6.042545 3.235452 25 C 9.397552 6.915348 5.760011 7.212723 4.386544 26 H 4.700093 4.409351 8.423415 7.116167 5.557019 27 H 0.973435 2.765026 9.110641 8.679174 6.704354 28 H 3.057810 0.972518 7.311495 7.551008 4.478633 29 H 10.210142 7.838656 0.967651 3.412445 3.979661 30 H 9.129110 7.383362 3.588328 0.968109 4.160107 31 H 10.184666 7.948238 6.358479 6.734272 4.889244 32 H 6.632769 5.172872 4.833847 2.946206 3.341918 33 H 6.414119 4.648596 5.012124 3.793615 2.575479 34 H 8.107624 5.573146 2.371034 4.207078 2.070525 35 H 6.617456 4.596873 2.995576 2.580657 2.088129 36 H 9.889057 7.513390 2.092648 2.983963 3.226829 37 H 8.623436 6.565490 3.307805 2.081457 2.773604 38 H 8.515801 5.935323 4.327838 6.166137 3.334960 39 H 9.732590 7.294128 6.522854 8.154152 5.219366 11 12 13 14 15 11 O 0.000000 12 O 4.790188 0.000000 13 O 7.062369 7.640546 0.000000 14 O 10.430377 8.791986 4.571714 0.000000 15 N 7.617797 7.337311 2.306912 4.064606 0.000000 16 N 8.601111 7.900932 2.284421 2.288871 2.334473 17 C 3.300478 5.337023 3.998626 7.696462 4.444887 18 C 6.803894 7.158153 2.814967 5.528906 1.470511 19 C 4.635721 6.201585 3.575271 7.245104 3.497192 20 C 6.962404 8.227534 2.912761 6.476094 2.588745 21 C 5.634666 7.591990 3.024233 7.214135 3.478480 22 C 7.624192 7.515617 1.223105 3.593560 1.400294 23 C 9.513177 8.167521 3.622307 1.218615 2.849263 24 C 8.524885 7.525021 3.547181 3.576147 1.383518 25 C 9.411247 7.936625 4.071934 2.396233 2.412032 26 H 2.897991 3.097833 6.528214 8.904350 7.156686 27 H 4.841709 3.416087 9.346284 11.142588 8.694163 28 H 5.614302 2.731140 6.963939 7.933752 5.902608 29 H 8.492303 9.780368 4.629694 7.508442 3.823613 30 H 5.518548 8.608711 4.458830 8.932683 5.380580 31 H 8.826657 8.253951 2.470452 2.483736 3.240198 32 H 2.984626 6.043548 4.568708 8.587539 5.297756 33 H 3.694853 5.195472 3.381283 6.991230 4.183101 34 H 7.392875 7.503821 3.846816 5.918748 2.051749 35 H 4.703274 6.453973 4.594253 8.087867 4.199036 36 H 7.723827 8.957876 2.571797 6.115795 2.669518 37 H 5.676567 7.604809 2.332823 6.812981 3.513426 38 H 8.658154 7.602495 4.386089 4.505540 2.084142 39 H 10.208143 8.340127 5.153356 2.708623 3.391210 16 17 18 19 20 16 N 0.000000 17 C 5.675122 0.000000 18 C 3.698764 3.593179 0.000000 19 C 5.207365 1.511484 2.330583 0.000000 20 C 4.435337 3.737623 1.554154 2.404843 0.000000 21 C 5.013656 2.535024 2.422234 1.543015 1.541992 22 C 1.378500 4.520453 2.486032 3.913071 3.107026 23 C 1.416494 6.650066 4.313134 6.093449 5.299270 24 C 2.671805 5.508690 2.457175 4.566869 3.743718 25 C 2.385672 6.502041 3.725486 5.732542 4.925971 26 H 7.468656 3.978524 6.884670 5.359526 7.471063 27 H 10.000286 6.062822 7.986440 6.662202 8.848917 28 H 7.074640 4.937735 5.573026 5.126588 6.829392 29 H 5.761086 5.439585 2.896876 3.984235 1.954530 30 H 6.665705 3.276495 4.348849 2.937026 3.212374 31 H 1.014023 6.038488 4.500392 5.751751 5.048229 32 H 6.475575 1.096220 4.364978 2.138978 4.151737 33 H 4.985943 1.093798 3.683668 2.151814 3.948020 34 H 4.384441 4.335174 1.095151 2.971238 2.141471 35 H 6.133690 2.149762 2.843150 1.097718 2.838758 36 H 4.067596 4.478061 2.210607 3.319568 1.091154 37 H 4.538848 2.633049 2.870438 2.170081 2.144409 38 H 3.754036 5.725391 2.566808 4.648704 3.897836 39 H 3.378302 7.396373 4.580609 6.607947 5.830629 21 22 23 24 25 21 C 0.000000 22 C 3.642490 0.000000 23 C 6.075842 2.521540 0.000000 24 C 4.757776 2.417277 2.428500 0.000000 25 C 5.886294 2.849061 1.454224 1.349991 0.000000 26 H 6.396841 6.899389 8.231910 7.860789 8.377027 27 H 8.181980 9.269232 10.287729 8.902322 9.679510 28 H 6.599940 6.559204 7.121233 5.828329 6.441805 29 H 3.203380 4.607816 6.359310 4.549248 5.735505 30 H 1.942105 5.343000 7.849432 6.686002 7.782659 31 H 5.449808 2.027276 2.073503 3.685713 3.305612 32 H 2.708922 5.280043 7.549544 6.449310 7.464316 33 H 2.854956 3.964320 6.029455 5.269638 6.090618 34 H 3.206947 3.340015 4.711079 2.460370 3.809159 35 H 2.170696 4.839123 6.907492 5.111860 6.366046 36 H 2.185660 2.845514 5.011434 3.846593 4.844707 37 H 1.094977 3.243266 5.759001 4.881759 5.834692 38 H 4.988774 3.360431 3.428717 1.084685 2.127783 39 H 6.850908 3.930503 2.188703 2.124947 1.081522 26 27 28 29 30 26 H 0.000000 27 H 5.160946 0.000000 28 H 4.901736 3.384319 0.000000 29 H 9.278113 9.970579 8.020790 0.000000 30 H 6.891841 8.899539 7.956722 4.300220 0.000000 31 H 7.548261 10.551164 7.727570 6.452160 6.921008 32 H 4.279720 6.508757 5.852833 5.745163 2.718368 33 H 3.603398 6.530665 5.095322 5.821852 3.728020 34 H 7.593361 8.016082 5.566685 2.702560 5.033898 35 H 5.863077 6.337202 5.133051 3.950041 3.183843 36 H 8.052086 9.824410 7.673466 2.177885 3.575719 37 H 6.110057 8.594783 6.929027 3.943472 2.154249 38 H 8.211851 8.604208 5.578286 4.372661 6.910970 39 H 9.103740 10.032149 6.708400 6.441699 8.768308 31 32 33 34 35 31 H 0.000000 32 H 6.751837 0.000000 33 H 5.226827 1.796304 0.000000 34 H 5.282621 5.104596 4.581697 0.000000 35 H 6.749778 2.535932 3.054783 3.121230 0.000000 36 H 4.571788 4.834823 4.484843 2.838386 3.881580 37 H 4.795106 2.770573 2.544749 3.848048 3.055073 38 H 4.767459 6.668295 5.677976 2.102482 4.968188 39 H 4.221477 8.391319 7.027030 4.466068 7.150626 36 37 38 39 36 H 0.000000 37 H 2.334263 0.000000 38 H 4.198195 5.332376 0.000000 39 H 5.789936 6.868121 2.480258 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.117219 0.819079 0.944005 2 15 0 3.940243 -1.581049 -0.617074 3 8 0 4.073214 -0.048432 -0.067912 4 8 0 1.800406 1.009693 0.056125 5 8 0 2.594873 -0.244406 2.050458 6 8 0 5.291477 -1.674749 -1.496666 7 8 0 2.719101 -1.401538 -1.670166 8 8 0 -2.872642 2.890456 -1.930482 9 8 0 -1.427224 4.029835 -0.021516 10 8 0 -0.998582 0.519665 -0.713917 11 8 0 3.818527 2.017327 1.434902 12 8 0 3.809336 -2.654905 0.378460 13 8 0 -3.062847 0.440789 1.630546 14 8 0 -4.886081 -3.720675 1.122013 15 7 0 -3.128522 -0.435402 -0.502484 16 7 0 -3.968789 -1.632727 1.316891 17 6 0 0.632929 1.624272 0.666381 18 6 0 -2.357043 0.672916 -1.084596 19 6 0 -0.439584 1.797541 -0.384466 20 6 0 -2.796805 2.121596 -0.733410 21 6 0 -1.627321 2.638358 0.128567 22 6 0 -3.365553 -0.473882 0.877066 23 6 0 -4.355084 -2.772755 0.570187 24 6 0 -3.438387 -1.523045 -1.299440 25 6 0 -4.032857 -2.645535 -0.842170 26 1 0 3.308970 -0.577216 2.621095 27 1 0 5.407950 -0.905929 -2.082264 28 1 0 2.314341 -2.262203 -1.873184 29 1 0 -3.798649 2.919606 -2.209783 30 1 0 -1.132169 4.379733 0.831566 31 1 0 -4.153716 -1.668004 2.313284 32 1 0 0.917646 2.608484 1.056203 33 1 0 0.270583 0.986706 1.477929 34 1 0 -2.471405 0.565769 -2.168476 35 1 0 -0.014907 2.273063 -1.278061 36 1 0 -3.734437 2.143832 -0.175763 37 1 0 -1.840627 2.373558 1.169411 38 1 0 -3.177634 -1.406592 -2.345857 39 1 0 -4.274925 -3.465619 -1.504406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2499634 0.1045287 0.0861484 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2808.8848305008 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.42987943 A.U. after 12 cycles Convg = 0.9666D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006049743 RMS 0.001007513 Step number 10 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 5.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00181 0.00241 0.00467 0.00829 0.01344 Eigenvalues --- 0.01375 0.02053 0.02253 0.02465 0.02594 Eigenvalues --- 0.02630 0.02667 0.02691 0.02745 0.02805 Eigenvalues --- 0.02880 0.03188 0.03670 0.04077 0.04484 Eigenvalues --- 0.05155 0.05242 0.05287 0.05366 0.05393 Eigenvalues --- 0.05453 0.05484 0.05523 0.05699 0.05773 Eigenvalues --- 0.05810 0.06084 0.06177 0.06792 0.07801 Eigenvalues --- 0.08722 0.10120 0.11634 0.13307 0.13748 Eigenvalues --- 0.13827 0.13883 0.14637 0.14749 0.15204 Eigenvalues --- 0.15816 0.15998 0.16001 0.16003 0.16006 Eigenvalues --- 0.16009 0.16119 0.16176 0.16396 0.17315 Eigenvalues --- 0.18668 0.19630 0.20643 0.21322 0.21475 Eigenvalues --- 0.21953 0.22065 0.22089 0.22403 0.23541 Eigenvalues --- 0.24520 0.24627 0.25004 0.25163 0.25371 Eigenvalues --- 0.26348 0.27141 0.27639 0.28040 0.33606 Eigenvalues --- 0.33910 0.34085 0.34296 0.34300 0.35031 Eigenvalues --- 0.37103 0.38188 0.39077 0.41402 0.42983 Eigenvalues --- 0.46493 0.48542 0.48965 0.50352 0.51197 Eigenvalues --- 0.51363 0.52045 0.52822 0.55814 0.57179 Eigenvalues --- 0.60999 0.61594 0.63842 0.67770 0.77089 Eigenvalues --- 0.77188 0.82262 0.91844 0.93860 0.94049 Eigenvalues --- 0.95683 0.97326 0.98375 0.99956 1.00047 Eigenvalues --- 1.028321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.951 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.84764 -0.84764 Cosine: 0.951 > 0.500 Length: 1.051 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.12990429 RMS(Int)= 0.01364002 Iteration 2 RMS(Cart)= 0.01655524 RMS(Int)= 0.00049561 Iteration 3 RMS(Cart)= 0.00053411 RMS(Int)= 0.00008112 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00008112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09966 -0.00369 0.00495 -0.00201 0.00294 3.10259 R2 3.02277 -0.00313 -0.00132 -0.00550 -0.00682 3.01595 R3 3.06350 -0.00605 0.00413 -0.00606 -0.00193 3.06158 R4 2.78285 -0.00063 0.00018 -0.00032 -0.00013 2.78272 R5 3.08678 -0.00295 0.00404 -0.00169 0.00235 3.08913 R6 3.05195 -0.00605 0.00213 -0.00700 -0.00487 3.04708 R7 3.06603 -0.00599 0.00252 -0.00681 -0.00429 3.06174 R8 2.77821 -0.00009 -0.00035 0.00003 -0.00031 2.77790 R9 2.74702 -0.00194 0.00354 -0.00204 0.00150 2.74852 R10 1.83831 -0.00044 -0.00244 -0.00175 -0.00419 1.83412 R11 1.83952 -0.00085 -0.00244 -0.00240 -0.00485 1.83468 R12 1.83779 -0.00027 -0.00358 -0.00216 -0.00575 1.83205 R13 2.69236 -0.00328 0.00622 -0.00408 0.00214 2.69450 R14 1.82859 0.00008 -0.00068 -0.00028 -0.00096 1.82763 R15 2.67166 0.00023 0.00608 0.00266 0.00874 2.68040 R16 1.82946 -0.00032 -0.00079 -0.00127 -0.00206 1.82740 R17 2.67669 -0.00022 0.00258 0.00055 0.00319 2.67987 R18 2.70830 0.00048 -0.00170 -0.00052 -0.00228 2.70602 R19 2.31133 -0.00167 0.00411 0.00059 0.00470 2.31603 R20 2.30285 -0.00059 0.00116 0.00039 0.00155 2.30440 R21 2.77886 -0.00035 0.00319 0.00012 0.00331 2.78217 R22 2.64617 0.00122 -0.00711 -0.00131 -0.00841 2.63777 R23 2.61447 0.00006 -0.00242 -0.00034 -0.00276 2.61171 R24 2.60499 0.00070 -0.00549 -0.00087 -0.00635 2.59863 R25 2.67679 -0.00142 0.00003 -0.00249 -0.00246 2.67432 R26 1.91623 0.00022 -0.00302 -0.00083 -0.00386 1.91237 R27 2.85629 -0.00036 0.00145 -0.00037 0.00108 2.85737 R28 2.07155 -0.00002 -0.00088 -0.00083 -0.00170 2.06985 R29 2.06698 0.00006 0.00013 0.00049 0.00062 2.06760 R30 2.93693 0.00153 -0.00954 0.00136 -0.00808 2.92884 R31 2.06953 0.00048 -0.00161 0.00072 -0.00089 2.06864 R32 2.91588 -0.00010 -0.00073 -0.00314 -0.00395 2.91192 R33 2.07439 0.00029 -0.00093 0.00055 -0.00038 2.07401 R34 2.91394 0.00026 0.00428 0.00496 0.00924 2.92318 R35 2.06198 0.00103 -0.00383 0.00207 -0.00176 2.06022 R36 2.06921 -0.00113 0.00015 -0.00375 -0.00360 2.06560 R37 2.74809 0.00046 -0.00590 -0.00186 -0.00777 2.74031 R38 2.55111 -0.00048 0.00188 -0.00000 0.00187 2.55298 R39 2.04976 -0.00007 -0.00318 -0.00127 -0.00446 2.04530 R40 2.04378 0.00008 -0.00323 -0.00091 -0.00414 2.03964 A1 1.77255 -0.00012 -0.00091 -0.00427 -0.00518 1.76737 A2 1.83579 -0.00009 0.00304 0.00118 0.00422 1.84000 A3 1.93739 0.00007 0.00283 0.00254 0.00536 1.94274 A4 1.76376 0.00020 0.00056 0.00117 0.00174 1.76550 A5 2.07158 -0.00009 -0.00174 -0.00132 -0.00306 2.06852 A6 2.04847 0.00002 -0.00318 0.00024 -0.00296 2.04551 A7 1.74105 0.00022 -0.00371 -0.00106 -0.00477 1.73628 A8 1.74738 0.00072 0.00381 0.00635 0.01016 1.75755 A9 2.05435 0.00009 0.00208 0.00192 0.00401 2.05836 A10 1.85733 -0.00030 0.00163 -0.00046 0.00118 1.85851 A11 1.98332 -0.00034 0.00182 -0.00072 0.00108 1.98440 A12 2.04128 -0.00026 -0.00523 -0.00500 -0.01024 2.03104 A13 2.28656 0.00133 -0.03343 -0.01181 -0.04524 2.24133 A14 2.06976 0.00084 -0.01198 -0.00170 -0.01368 2.05608 A15 1.96955 0.00022 -0.00106 0.00259 0.00153 1.97108 A16 1.96268 -0.00019 0.00186 0.00238 0.00424 1.96691 A17 1.92925 -0.00063 0.00089 -0.00301 -0.00212 1.92713 A18 1.88568 0.00065 -0.00735 0.00554 -0.00180 1.88388 A19 1.88107 0.00042 -0.00076 0.00207 0.00131 1.88237 A20 1.91534 0.00110 0.00123 0.00415 0.00482 1.92016 A21 2.09383 -0.00112 0.00332 -0.00441 -0.00121 2.09262 A22 2.07372 0.00123 -0.00453 0.00346 -0.00118 2.07254 A23 2.10364 -0.00010 -0.00092 0.00035 -0.00065 2.10299 A24 2.24943 0.00001 -0.00290 -0.00086 -0.00380 2.24563 A25 2.00707 0.00000 0.00256 0.00079 0.00329 2.01035 A26 2.02668 -0.00002 0.00048 0.00008 0.00050 2.02717 A27 1.90337 0.00007 0.00169 0.00106 0.00276 1.90613 A28 1.89682 0.00010 -0.00019 0.00279 0.00260 1.89942 A29 1.90826 0.00003 -0.00110 -0.00187 -0.00296 1.90530 A30 1.90562 0.00001 -0.00299 -0.00119 -0.00418 1.90144 A31 1.92580 -0.00025 0.00027 -0.00213 -0.00186 1.92394 A32 1.92360 0.00005 0.00231 0.00141 0.00372 1.92732 A33 1.89443 0.00173 -0.00657 0.00894 0.00243 1.89686 A34 1.88924 -0.00116 0.00604 -0.00409 0.00178 1.89102 A35 1.92684 -0.00030 0.00111 -0.00442 -0.00326 1.92358 A36 2.05403 -0.00063 0.00216 -0.00404 -0.00177 2.05226 A37 1.83719 -0.00045 0.00174 -0.00192 -0.00021 1.83699 A38 1.86011 0.00079 -0.00454 0.00516 0.00061 1.86072 A39 1.91173 -0.00007 0.00523 0.00470 0.01017 1.92190 A40 1.83596 -0.00027 0.00719 0.00101 0.00792 1.84388 A41 1.92839 0.00017 0.00074 -0.00127 -0.00047 1.92792 A42 1.95790 0.00084 -0.01107 0.00127 -0.00974 1.94815 A43 1.91889 -0.00026 -0.00118 -0.00152 -0.00289 1.91600 A44 1.90965 -0.00041 -0.00048 -0.00411 -0.00465 1.90500 A45 1.90523 -0.00010 0.00046 -0.00661 -0.00615 1.89908 A46 1.90625 -0.00061 0.00788 0.00169 0.00965 1.91589 A47 1.95267 -0.00005 -0.00064 -0.00275 -0.00342 1.94925 A48 1.79681 0.00047 -0.00080 0.00390 0.00289 1.79970 A49 1.95803 -0.00021 0.00020 0.00050 0.00076 1.95879 A50 1.93821 0.00052 -0.00678 0.00371 -0.00300 1.93521 A51 1.97369 0.00005 -0.01853 -0.00701 -0.02542 1.94827 A52 1.95826 0.00014 0.00976 0.00908 0.01903 1.97729 A53 1.94604 0.00045 -0.00694 0.00524 -0.00197 1.94407 A54 1.78782 0.00004 0.00287 0.00095 0.00357 1.79139 A55 1.91158 -0.00021 0.00874 -0.00380 0.00482 1.91640 A56 1.87819 -0.00054 0.00636 -0.00500 0.00132 1.87951 A57 2.14655 0.00074 -0.00072 0.00054 -0.00020 2.14635 A58 2.14173 -0.00051 -0.00287 -0.00109 -0.00399 2.13774 A59 1.99491 -0.00023 0.00360 0.00055 0.00417 1.99907 A60 2.10153 0.00004 -0.00209 -0.00000 -0.00210 2.09943 A61 2.21980 -0.00028 0.00044 -0.00091 -0.00048 2.21932 A62 1.96182 0.00024 0.00163 0.00100 0.00261 1.96443 A63 2.16177 -0.00020 -0.00054 -0.00139 -0.00193 2.15985 A64 2.00146 -0.00046 0.00432 -0.00098 0.00333 2.00479 A65 2.11987 0.00066 -0.00384 0.00245 -0.00140 2.11847 A66 2.09357 0.00026 -0.00126 0.00036 -0.00092 2.09264 A67 2.07004 -0.00039 0.00346 -0.00033 0.00313 2.07317 A68 2.11957 0.00013 -0.00215 -0.00004 -0.00219 2.11738 D1 -1.19211 -0.00159 -0.09148 -0.10417 -0.19565 -1.38776 D2 0.63997 -0.00144 -0.09031 -0.10401 -0.19434 0.44563 D3 2.87244 -0.00144 -0.09036 -0.10125 -0.19159 2.68084 D4 3.02866 0.00081 0.08150 0.07831 0.15981 -3.09472 D5 1.14020 0.00089 0.07838 0.07790 0.15628 1.29649 D6 -1.12629 0.00075 0.08341 0.07749 0.16090 -0.96539 D7 1.16806 0.00019 0.03518 0.02920 0.06437 1.23243 D8 3.00663 0.00009 0.03523 0.02534 0.06057 3.06721 D9 -0.99554 0.00016 0.03115 0.02476 0.05592 -0.93961 D10 -3.10322 -0.00029 0.02707 0.00843 0.03549 -3.06773 D11 1.28135 -0.00021 0.02535 0.00763 0.03300 1.31435 D12 -0.95034 -0.00051 0.02775 0.00779 0.03551 -0.91483 D13 -0.83216 -0.00013 0.01953 0.01491 0.03444 -0.79772 D14 0.97738 0.00065 0.02274 0.02123 0.04397 1.02135 D15 -3.03424 -0.00020 0.01851 0.01367 0.03218 -3.00206 D16 -2.81378 0.00080 0.08896 0.08276 0.17175 -2.64203 D17 1.66448 0.00038 0.09122 0.08182 0.17305 1.83752 D18 -0.57348 0.00131 0.09136 0.08709 0.17842 -0.39506 D19 3.06423 -0.00008 -0.03152 -0.02995 -0.06147 3.00276 D20 0.98849 -0.00018 -0.02878 -0.03076 -0.05954 0.92895 D21 -1.11190 -0.00033 -0.03081 -0.03305 -0.06386 -1.17576 D22 1.71828 0.00004 0.08622 0.08296 0.16929 1.88757 D23 -2.61253 0.00023 0.08954 0.08502 0.17445 -2.43808 D24 -0.45945 0.00042 0.08607 0.08907 0.17513 -0.28431 D25 -1.72624 -0.00017 -0.15432 -0.12705 -0.28175 -2.00799 D26 2.54527 -0.00035 -0.15249 -0.12970 -0.28197 2.26330 D27 0.43697 -0.00007 -0.16262 -0.13335 -0.29581 0.14116 D28 -2.43419 0.00033 0.02905 -0.00746 0.02165 -2.41254 D29 -0.18619 -0.00007 0.03145 -0.00921 0.02234 -0.16385 D30 1.84366 0.00004 0.03009 -0.00782 0.02230 1.86595 D31 2.60402 0.00078 -0.04032 0.00586 -0.03440 2.56962 D32 0.49639 -0.00002 -0.03407 0.00130 -0.03286 0.46353 D33 -1.56275 0.00052 -0.03792 0.00622 -0.03163 -1.59439 D34 1.25216 -0.00034 0.00239 -0.00050 0.00183 1.25398 D35 -0.89975 0.00022 -0.00184 0.00047 -0.00132 -0.90106 D36 -2.96796 -0.00008 0.00138 -0.00228 -0.00089 -2.96884 D37 -1.72454 -0.00039 0.01794 0.00359 0.02146 -1.70308 D38 2.40674 0.00017 0.01371 0.00456 0.01831 2.42505 D39 0.33853 -0.00013 0.01693 0.00181 0.01874 0.35728 D40 0.11811 0.00051 0.00277 0.00103 0.00382 0.12193 D41 -3.02212 -0.00056 0.00757 0.00218 0.00977 -3.01235 D42 3.09194 0.00068 -0.01335 -0.00285 -0.01621 3.07573 D43 -0.04829 -0.00038 -0.00855 -0.00170 -0.01026 -0.05855 D44 3.03238 0.00004 -0.00630 -0.00549 -0.01176 3.02062 D45 -0.12317 0.00015 -0.01209 0.00077 -0.01130 -0.13448 D46 0.05664 0.00009 0.00898 -0.00091 0.00805 0.06469 D47 -3.09892 0.00020 0.00319 0.00535 0.00850 -3.09041 D48 -3.12422 -0.00055 0.00367 0.00531 0.00897 -3.11524 D49 0.01602 0.00052 -0.00113 0.00416 0.00306 0.01908 D50 0.01142 -0.00067 0.01673 0.00733 0.02409 0.03550 D51 -3.13153 0.00039 0.01194 0.00619 0.01817 -3.11336 D52 -3.13832 -0.00007 0.00403 0.00715 0.01118 -3.12714 D53 0.01098 -0.00031 0.00979 -0.00361 0.00620 0.01718 D54 0.00929 0.00005 -0.00918 0.00510 -0.00406 0.00523 D55 -3.12460 -0.00018 -0.00342 -0.00566 -0.00904 -3.13364 D56 1.26358 -0.00012 -0.00609 -0.02554 -0.03150 1.23208 D57 -2.98771 0.00000 -0.00048 -0.02056 -0.02119 -3.00890 D58 -0.85856 -0.00012 -0.00962 -0.02603 -0.03563 -0.89419 D59 -2.94936 0.00005 -0.00708 -0.02223 -0.02919 -2.97855 D60 -0.91747 0.00017 -0.00147 -0.01726 -0.01887 -0.93634 D61 1.21169 0.00004 -0.01060 -0.02272 -0.03332 1.17837 D62 -0.83270 -0.00004 -0.00597 -0.02260 -0.02844 -0.86114 D63 1.19919 0.00008 -0.00036 -0.01763 -0.01813 1.18107 D64 -2.95484 -0.00004 -0.00950 -0.02309 -0.03257 -2.98741 D65 1.82609 -0.00033 -0.00644 0.01519 0.00871 1.83480 D66 -0.19752 0.00017 -0.01523 0.01413 -0.00111 -0.19862 D67 -2.28250 -0.00062 -0.00678 0.00715 0.00036 -2.28214 D68 -2.30257 0.00056 -0.00862 0.02081 0.01218 -2.29039 D69 1.95701 0.00107 -0.01740 0.01975 0.00237 1.95938 D70 -0.12797 0.00028 -0.00896 0.01277 0.00383 -0.12414 D71 -0.24657 0.00020 -0.00846 0.01974 0.01129 -0.23529 D72 -2.27018 0.00070 -0.01724 0.01867 0.00147 -2.26871 D73 1.92802 -0.00009 -0.00880 0.01169 0.00294 1.93096 D74 -2.70800 0.00022 0.01812 0.00149 0.01969 -2.68831 D75 -0.59670 0.00044 0.02219 0.00940 0.03167 -0.56503 D76 1.39320 -0.00024 0.03416 0.00267 0.03687 1.43007 D77 1.49817 0.00002 0.01325 -0.00548 0.00782 1.50600 D78 -2.67371 0.00023 0.01732 0.00242 0.01981 -2.65390 D79 -0.68381 -0.00045 0.02929 -0.00430 0.02501 -0.65881 D80 -0.63624 0.00006 0.02269 -0.00150 0.02114 -0.61510 D81 1.47506 0.00028 0.02675 0.00640 0.03313 1.50818 D82 -2.81823 -0.00040 0.03872 -0.00032 0.03832 -2.77990 D83 0.56759 0.00014 -0.02365 -0.01120 -0.03491 0.53268 D84 -1.55431 -0.00001 -0.00830 -0.00804 -0.01640 -1.57071 D85 2.71461 0.00042 -0.02181 -0.00223 -0.02398 2.69063 D86 2.59047 0.00001 -0.02020 -0.01608 -0.03634 2.55412 D87 0.46857 -0.00015 -0.00484 -0.01291 -0.01783 0.45074 D88 -1.54570 0.00028 -0.01836 -0.00711 -0.02541 -1.57111 D89 -1.59405 0.00028 -0.02379 -0.01141 -0.03526 -1.62931 D90 2.56723 0.00013 -0.00843 -0.00824 -0.01674 2.55049 D91 0.55296 0.00056 -0.02195 -0.00244 -0.02432 0.52864 D92 -3.13969 -0.00030 -0.00290 -0.01105 -0.01393 3.12956 D93 -0.00342 -0.00024 0.00357 -0.01208 -0.00850 -0.01191 D94 -0.00645 -0.00004 -0.00914 0.00060 -0.00854 -0.01498 D95 3.12983 0.00002 -0.00267 -0.00044 -0.00310 3.12673 D96 -0.02647 0.00013 0.00070 0.00144 0.00213 -0.02434 D97 3.12059 0.00007 -0.00600 0.00251 -0.00346 3.11713 D98 3.12999 0.00002 0.00683 -0.00520 0.00161 3.13161 D99 -0.00613 -0.00004 0.00014 -0.00413 -0.00398 -0.01011 Item Value Threshold Converged? Maximum Force 0.006050 0.002500 NO RMS Force 0.001008 0.001667 YES Maximum Displacement 0.740497 0.010000 NO RMS Displacement 0.134822 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.950145 0.000000 3 O 1.641821 1.634699 0.000000 4 O 1.595973 3.489637 2.503253 0.000000 5 O 1.620116 3.163641 2.595239 2.484435 0.000000 6 O 4.098075 1.612443 2.478025 4.685118 4.620172 7 O 3.447729 1.620204 2.506152 3.203556 3.712455 8 O 6.980262 8.484100 7.789867 5.455987 7.551573 9 O 5.586705 7.854977 6.749379 4.403313 6.293551 10 O 4.460906 5.609689 5.199800 2.938250 4.674478 11 O 1.472550 4.106575 2.573187 2.638104 2.640857 12 O 3.533140 1.470000 2.661702 4.291531 3.054280 13 O 6.181216 7.813885 7.380204 5.084058 5.771624 14 O 9.164975 9.515863 9.854542 8.184177 8.294944 15 N 6.532213 7.448653 7.307947 5.142633 6.329314 16 N 7.464454 8.382353 8.383145 6.398302 6.769153 17 C 2.613067 4.880639 3.888567 1.454452 3.125836 18 C 5.849205 6.972046 6.609536 4.323441 6.006576 19 C 3.910923 5.692850 4.878869 2.418508 4.467812 20 C 6.275512 7.901658 7.250275 4.798787 6.595682 21 C 5.120914 7.171639 6.282261 3.792688 5.551270 22 C 6.581359 7.777205 7.572590 5.385074 6.129169 23 C 8.263656 8.735935 8.970488 7.171905 7.544713 24 C 7.312874 7.724260 7.850445 5.941529 7.049182 25 C 8.126918 8.353051 8.647833 6.888713 7.625999 26 H 2.189132 3.331120 2.879914 3.371199 0.970575 27 H 4.163005 2.179588 2.544781 4.593001 4.988316 28 H 4.148957 2.158898 3.329265 3.864838 4.080402 29 H 7.910513 9.390994 8.737629 6.387701 8.414078 30 H 5.693275 8.197436 7.004648 4.712475 6.322526 31 H 7.756771 8.827386 8.784215 6.832924 6.926887 32 H 2.798235 5.453806 4.205771 2.084095 3.543249 33 H 2.912386 5.092173 4.291792 2.087445 2.820779 34 H 6.430696 7.238241 6.976410 4.855964 6.716280 35 H 4.090969 5.697642 4.812400 2.599238 4.973680 36 H 7.042662 8.749868 8.120991 5.641302 7.196323 37 H 5.166865 7.371768 6.498400 4.029353 5.326937 38 H 7.458422 7.660262 7.824008 6.017290 7.381605 39 H 8.873422 8.793336 9.242529 7.650623 8.371408 6 7 8 9 10 6 O 0.000000 7 O 2.589914 0.000000 8 O 9.475135 7.389700 0.000000 9 O 8.886777 7.229278 2.682227 0.000000 10 O 6.849109 4.543523 3.257865 3.593202 0.000000 11 O 4.940411 4.794102 7.488801 5.643257 5.434058 12 O 2.581896 2.627107 9.351757 8.662675 6.266704 13 O 9.291255 7.042935 4.317876 4.295272 3.127106 14 O 10.960738 8.504483 7.541991 8.577984 6.032296 15 N 8.777123 6.275094 3.617949 4.816792 2.348660 16 N 9.877263 7.438152 5.663617 6.365331 4.189255 17 C 6.135007 4.498974 4.565522 3.216099 2.413755 18 C 8.179545 5.799737 2.420796 3.646647 1.418127 19 C 6.848570 4.907199 3.108166 2.448974 1.431965 20 C 9.075261 6.889127 1.425870 2.477855 2.407682 21 C 8.357413 6.426813 2.432743 1.418406 2.369639 22 C 9.232850 6.819169 4.398604 5.003539 3.022008 23 C 10.165722 7.656465 6.353758 7.442543 4.865075 24 C 8.979467 6.397861 4.486499 6.052935 3.227511 25 C 9.658070 7.081968 5.754377 7.225865 4.376821 26 H 4.663193 4.220705 8.507619 7.148395 5.641201 27 H 0.970870 2.783765 9.121631 8.554561 6.741950 28 H 3.129449 0.969477 7.722746 7.767925 4.759362 29 H 10.395680 8.252914 0.967142 3.362042 4.033684 30 H 9.271783 7.727947 3.536958 0.967020 4.223608 31 H 10.373338 8.027587 6.342940 6.750545 4.889624 32 H 6.586290 5.285877 4.857128 2.917567 3.346733 33 H 6.510869 4.772246 5.014502 3.765367 2.596450 34 H 8.304431 5.911616 2.358532 4.207349 2.069333 35 H 6.638319 4.866447 3.043110 2.540649 2.086593 36 H 9.999093 7.766735 2.090557 3.020178 3.225826 37 H 8.679306 6.756370 3.313036 2.082651 2.799887 38 H 8.773813 6.211152 4.325003 6.174810 3.325689 39 H 10.014776 7.454863 6.516010 8.163556 5.204602 11 12 13 14 15 11 O 0.000000 12 O 4.660222 0.000000 13 O 6.902660 8.002280 0.000000 14 O 10.310419 9.312398 4.566518 0.000000 15 N 7.537292 7.832596 2.304946 4.059789 0.000000 16 N 8.463724 8.365434 2.281081 2.287038 2.331033 17 C 3.209342 5.509218 3.955037 7.651887 4.432210 18 C 6.739522 7.601245 2.811257 5.525120 1.472262 19 C 4.555764 6.467978 3.556088 7.224788 3.495464 20 C 6.864557 8.589789 2.904776 6.469763 2.585145 21 C 5.509696 7.855776 3.021758 7.210383 3.483108 22 C 7.498383 7.958816 1.225592 3.587617 1.395845 23 C 9.397066 8.686340 3.617417 1.219436 2.843864 24 C 8.459207 8.070820 3.543983 3.573874 1.382056 25 C 9.328812 8.492855 4.068126 2.392908 2.410368 26 H 2.875611 2.907308 6.583300 8.936740 7.233305 27 H 4.887329 3.412815 9.371603 11.272088 8.783254 28 H 5.559504 2.677720 7.068520 7.994740 6.178965 29 H 8.415716 10.225418 4.617886 7.569075 3.888946 30 H 5.567373 8.912169 4.414414 8.887985 5.356614 31 H 8.673533 8.687589 2.467053 2.480414 3.235156 32 H 2.847457 6.111523 4.539552 8.553392 5.290428 33 H 3.603229 5.436933 3.319031 6.939730 4.163813 34 H 7.362345 7.982547 3.842717 5.917471 2.052754 35 H 4.638002 6.682331 4.582419 8.082455 4.212714 36 H 7.595671 9.323156 2.560593 6.110642 2.664393 37 H 5.519940 7.869693 2.347012 6.825826 3.535057 38 H 8.622318 8.159767 4.382409 4.500328 2.083147 39 H 10.137371 8.917408 5.147297 2.706514 3.386840 16 17 18 19 20 16 N 0.000000 17 C 5.629910 0.000000 18 C 3.695237 3.593584 0.000000 19 C 5.186924 1.512053 2.334916 0.000000 20 C 4.428867 3.733574 1.549876 2.410476 0.000000 21 C 5.010595 2.525423 2.425480 1.540923 1.546881 22 C 1.375137 4.487532 2.482873 3.899600 3.100807 23 C 1.415190 6.607002 4.308478 6.072870 5.293702 24 C 2.669865 5.490446 2.456597 4.559621 3.743631 25 C 2.383236 6.471482 3.725092 5.719246 4.926920 26 H 7.512068 4.034286 6.965221 5.418021 7.541708 27 H 10.083928 6.039275 8.042664 6.637539 8.856063 28 H 7.163927 5.027104 5.916449 5.362690 7.150521 29 H 5.797463 5.449477 2.963746 4.012883 1.953952 30 H 6.621318 3.425585 4.342187 3.037566 3.154124 31 H 1.011983 5.991204 4.495533 5.730844 5.037563 32 H 6.442789 1.095318 4.365397 2.135744 4.150509 33 H 4.929352 1.094129 3.678866 2.151223 3.926866 34 H 4.382359 4.347579 1.094680 2.982912 2.137869 35 H 6.125908 2.148017 2.862219 1.097519 2.858720 36 H 4.061444 4.459175 2.206632 3.317609 1.090221 37 H 4.552698 2.615365 2.887873 2.170351 2.148280 38 H 3.749832 5.719030 2.568384 4.648440 3.901893 39 H 3.374702 7.364839 4.577545 6.592475 5.830372 21 22 23 24 25 21 C 0.000000 22 C 3.643982 0.000000 23 C 6.072277 2.515045 0.000000 24 C 4.759944 2.411690 2.425095 0.000000 25 C 5.887384 2.843015 1.450111 1.350980 0.000000 26 H 6.460714 6.962072 8.269275 7.922441 8.421267 27 H 8.142343 9.334422 10.401855 9.018847 9.808309 28 H 6.833201 6.709706 7.232810 6.130383 6.658914 29 H 3.171375 4.633140 6.425006 4.654376 5.837625 30 H 1.946273 5.306765 7.808591 6.665330 7.755332 31 H 5.445000 2.024719 2.071028 3.681796 3.300808 32 H 2.701361 5.259083 7.516823 6.435449 7.440791 33 H 2.833976 3.919694 5.979299 5.248044 6.055725 34 H 3.209694 3.336099 4.708925 2.462948 3.812836 35 H 2.165287 4.836898 6.902307 5.123395 6.371324 36 H 2.187124 2.837759 5.008480 3.849855 4.849920 37 H 1.093069 3.263731 5.772764 4.900594 5.852517 38 H 4.993686 3.354034 3.422439 1.082328 2.125870 39 H 6.849597 3.922237 2.185184 2.122710 1.079329 26 27 28 29 30 26 H 0.000000 27 H 5.144567 0.000000 28 H 4.547696 3.489734 0.000000 29 H 9.369575 10.048986 8.531627 0.000000 30 H 7.109700 8.982549 8.277933 4.110524 0.000000 31 H 7.593008 10.630743 7.759717 6.463257 6.869546 32 H 4.323288 6.422650 5.911446 5.729529 2.902218 33 H 3.704499 6.567973 5.136454 5.809278 3.830568 34 H 7.679108 8.094892 6.007097 2.811009 5.025526 35 H 5.899270 6.279239 5.438583 4.009076 3.286043 36 H 8.113161 9.832345 7.960365 2.146103 3.464786 37 H 6.182768 8.569720 7.099813 3.893750 2.120099 38 H 8.277206 8.730602 5.970673 4.506797 6.902149 39 H 9.140381 10.178059 6.938021 6.557682 8.741559 31 32 33 34 35 31 H 0.000000 32 H 6.717958 0.000000 33 H 5.166714 1.798160 0.000000 34 H 5.278121 5.112507 4.588996 0.000000 35 H 6.738677 2.516913 3.054809 3.153506 0.000000 36 H 4.558184 4.822232 4.442946 2.835829 3.895313 37 H 4.806113 2.752989 2.515330 3.862165 3.047235 38 H 4.761345 6.662753 5.669633 2.109385 4.989243 39 H 4.215892 8.365486 6.993069 4.467747 7.154883 36 37 38 39 36 H 0.000000 37 H 2.330640 0.000000 38 H 4.205823 5.351933 0.000000 39 H 5.795153 6.883425 2.475569 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.040567 0.788866 -0.937678 2 15 0 -4.173737 -1.457316 0.603084 3 8 0 -4.071465 0.108188 0.143758 4 8 0 -1.715410 0.929175 -0.059382 5 8 0 -2.622625 -0.407815 -1.946666 6 8 0 -5.459793 -1.366521 1.571480 7 8 0 -2.878097 -1.572658 1.569042 8 8 0 2.992233 2.906208 1.863437 9 8 0 1.439721 4.000569 -0.030348 10 8 0 1.075784 0.514161 0.759342 11 8 0 -3.618742 2.003397 -1.536870 12 8 0 -4.296894 -2.476948 -0.448621 13 8 0 3.087466 0.371002 -1.630517 14 8 0 4.903868 -3.779327 -1.057336 15 7 0 3.205596 -0.446781 0.521238 16 7 0 3.989897 -1.695179 -1.284334 17 6 0 -0.559408 1.564424 -0.672200 18 6 0 2.445193 0.678813 1.089024 19 6 0 0.508814 1.772450 0.377531 20 6 0 2.875366 2.111946 0.685050 21 6 0 1.682974 2.609719 -0.165399 22 6 0 3.407895 -0.524607 -0.857676 23 6 0 4.382469 -2.818093 -0.517709 24 6 0 3.515328 -1.518494 1.337067 25 6 0 4.087327 -2.659050 0.893113 26 1 0 -3.348595 -0.681841 -2.529669 27 1 0 -5.418086 -0.610982 2.179763 28 1 0 -2.534892 -2.479351 1.567694 29 1 0 3.932652 3.066134 2.022809 30 1 0 1.378499 4.378414 -0.918387 31 1 0 4.164528 -1.751509 -2.279543 32 1 0 -0.861325 2.539130 -1.070338 33 1 0 -0.181407 0.924428 -1.475094 34 1 0 2.585153 0.603671 2.172116 35 1 0 0.078106 2.279814 1.250239 36 1 0 3.796994 2.117209 0.102679 37 1 0 1.881033 2.338872 -1.205695 38 1 0 3.276374 -1.378026 2.383299 39 1 0 4.332961 -3.463593 1.569372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2549548 0.1008087 0.0838746 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2800.9745946981 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.43138227 A.U. after 16 cycles Convg = 0.7355D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005885209 RMS 0.001153434 Step number 11 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 8.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00239 0.00473 0.00765 0.01346 Eigenvalues --- 0.01364 0.02073 0.02247 0.02463 0.02593 Eigenvalues --- 0.02613 0.02667 0.02676 0.02772 0.02803 Eigenvalues --- 0.02873 0.03171 0.03674 0.04137 0.04540 Eigenvalues --- 0.05149 0.05273 0.05311 0.05365 0.05387 Eigenvalues --- 0.05444 0.05518 0.05534 0.05619 0.05810 Eigenvalues --- 0.05827 0.06133 0.06217 0.06732 0.07686 Eigenvalues --- 0.08708 0.10215 0.11637 0.13363 0.13768 Eigenvalues --- 0.13837 0.13902 0.14605 0.14758 0.15133 Eigenvalues --- 0.15866 0.15999 0.16001 0.16005 0.16009 Eigenvalues --- 0.16015 0.16092 0.16187 0.16461 0.17395 Eigenvalues --- 0.18669 0.19656 0.20792 0.21335 0.21526 Eigenvalues --- 0.21963 0.22075 0.22162 0.22399 0.23468 Eigenvalues --- 0.24421 0.24564 0.25006 0.25198 0.25538 Eigenvalues --- 0.26735 0.27148 0.27685 0.28202 0.33599 Eigenvalues --- 0.33911 0.34084 0.34297 0.34298 0.34996 Eigenvalues --- 0.37116 0.38501 0.39104 0.42154 0.42743 Eigenvalues --- 0.45318 0.48543 0.49301 0.50169 0.51199 Eigenvalues --- 0.51373 0.51949 0.53003 0.55933 0.57255 Eigenvalues --- 0.61028 0.61414 0.65134 0.66213 0.77078 Eigenvalues --- 0.77186 0.84111 0.92155 0.93858 0.94211 Eigenvalues --- 0.95626 0.96915 0.98365 0.99921 1.00107 Eigenvalues --- 1.038871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.955 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.26968 -1.26968 Cosine: 0.955 > 0.500 Length: 1.210 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.16420010 RMS(Int)= 0.02289938 Iteration 2 RMS(Cart)= 0.03738320 RMS(Int)= 0.00150708 Iteration 3 RMS(Cart)= 0.00179692 RMS(Int)= 0.00006469 Iteration 4 RMS(Cart)= 0.00000599 RMS(Int)= 0.00006458 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10259 -0.00258 0.00192 0.00104 0.00296 3.10555 R2 3.01595 -0.00058 -0.00446 -0.00203 -0.00649 3.00946 R3 3.06158 -0.00589 -0.00126 -0.00319 -0.00446 3.05712 R4 2.78272 0.00002 -0.00009 -0.00007 -0.00015 2.78256 R5 3.08913 -0.00194 0.00154 0.00088 0.00242 3.09156 R6 3.04708 -0.00526 -0.00319 -0.00424 -0.00743 3.03965 R7 3.06174 -0.00474 -0.00281 -0.00323 -0.00603 3.05571 R8 2.77790 0.00118 -0.00021 0.00082 0.00061 2.77851 R9 2.74852 -0.00160 0.00098 0.00018 0.00116 2.74967 R10 1.83412 0.00204 -0.00274 0.00045 -0.00229 1.83183 R11 1.83468 0.00152 -0.00317 -0.00029 -0.00347 1.83121 R12 1.83205 0.00252 -0.00376 0.00013 -0.00364 1.82841 R13 2.69450 -0.00309 0.00140 -0.00057 0.00083 2.69534 R14 1.82763 -0.00019 -0.00063 -0.00106 -0.00169 1.82595 R15 2.68040 -0.00210 0.00572 -0.00155 0.00417 2.68457 R16 1.82740 0.00006 -0.00135 -0.00035 -0.00169 1.82571 R17 2.67987 -0.00134 0.00208 -0.00152 0.00063 2.68050 R18 2.70602 0.00028 -0.00149 -0.00111 -0.00262 2.70340 R19 2.31603 -0.00336 0.00308 -0.00035 0.00272 2.31876 R20 2.30440 -0.00092 0.00102 -0.00015 0.00087 2.30527 R21 2.78217 -0.00118 0.00217 0.00041 0.00257 2.78475 R22 2.63777 0.00365 -0.00550 0.00129 -0.00420 2.63357 R23 2.61171 0.00120 -0.00181 0.00023 -0.00158 2.61013 R24 2.59863 0.00312 -0.00416 0.00059 -0.00356 2.59507 R25 2.67432 -0.00025 -0.00161 -0.00057 -0.00219 2.67214 R26 1.91237 0.00193 -0.00252 0.00044 -0.00209 1.91028 R27 2.85737 -0.00082 0.00070 -0.00139 -0.00069 2.85668 R28 2.06985 -0.00004 -0.00112 -0.00111 -0.00223 2.06762 R29 2.06760 0.00013 0.00041 0.00053 0.00094 2.06854 R30 2.92884 0.00220 -0.00529 0.00103 -0.00421 2.92463 R31 2.06864 0.00042 -0.00058 -0.00032 -0.00091 2.06774 R32 2.91192 -0.00017 -0.00259 -0.00297 -0.00564 2.90629 R33 2.07401 0.00051 -0.00025 0.00073 0.00048 2.07449 R34 2.92318 -0.00007 0.00605 0.00468 0.01070 2.93388 R35 2.06022 0.00134 -0.00115 0.00049 -0.00067 2.05955 R36 2.06560 -0.00032 -0.00236 -0.00056 -0.00292 2.06268 R37 2.74031 0.00306 -0.00509 0.00048 -0.00462 2.73570 R38 2.55298 -0.00084 0.00122 -0.00041 0.00080 2.55378 R39 2.04530 0.00152 -0.00292 0.00030 -0.00261 2.04269 R40 2.03964 0.00162 -0.00271 0.00047 -0.00224 2.03739 A1 1.76737 -0.00035 -0.00339 -0.00383 -0.00721 1.76016 A2 1.84000 -0.00108 0.00276 -0.00389 -0.00114 1.83886 A3 1.94274 0.00054 0.00351 0.00579 0.00929 1.95203 A4 1.76550 -0.00005 0.00114 0.00010 0.00123 1.76673 A5 2.06852 0.00001 -0.00200 -0.00084 -0.00283 2.06569 A6 2.04551 0.00063 -0.00194 0.00125 -0.00070 2.04481 A7 1.73628 0.00055 -0.00312 0.00017 -0.00295 1.73333 A8 1.75755 0.00057 0.00665 0.00684 0.01350 1.77105 A9 2.05836 -0.00051 0.00263 -0.00114 0.00152 2.05988 A10 1.85851 -0.00061 0.00077 -0.00151 -0.00075 1.85776 A11 1.98440 0.00007 0.00071 0.00207 0.00276 1.98716 A12 2.03104 0.00001 -0.00670 -0.00542 -0.01214 2.01889 A13 2.24133 0.00499 -0.02961 -0.00765 -0.03725 2.20407 A14 2.05608 0.00219 -0.00895 -0.00099 -0.00994 2.04614 A15 1.97108 0.00007 0.00100 -0.00054 0.00046 1.97154 A16 1.96691 0.00005 0.00277 0.00242 0.00520 1.97211 A17 1.92713 -0.00059 -0.00139 -0.00263 -0.00401 1.92312 A18 1.88388 0.00155 -0.00118 0.00603 0.00484 1.88872 A19 1.88237 0.00072 0.00086 0.00340 0.00426 1.88663 A20 1.92016 0.00097 0.00316 0.00210 0.00498 1.92514 A21 2.09262 -0.00158 -0.00079 0.00073 -0.00015 2.09246 A22 2.07254 0.00144 -0.00077 -0.00108 -0.00194 2.07060 A23 2.10299 0.00016 -0.00043 -0.00052 -0.00102 2.10197 A24 2.24563 0.00034 -0.00249 -0.00018 -0.00270 2.24293 A25 2.01035 -0.00026 0.00215 0.00041 0.00253 2.01288 A26 2.02717 -0.00007 0.00032 -0.00023 0.00006 2.02723 A27 1.90613 -0.00048 0.00180 -0.00099 0.00081 1.90694 A28 1.89942 0.00023 0.00170 0.00297 0.00468 1.90410 A29 1.90530 0.00016 -0.00194 -0.00213 -0.00408 1.90122 A30 1.90144 0.00030 -0.00273 0.00043 -0.00231 1.89914 A31 1.92394 -0.00009 -0.00122 -0.00116 -0.00238 1.92156 A32 1.92732 -0.00013 0.00243 0.00092 0.00336 1.93068 A33 1.89686 0.00127 0.00159 0.00051 0.00213 1.89899 A34 1.89102 -0.00079 0.00116 -0.00075 0.00031 1.89133 A35 1.92358 -0.00019 -0.00214 -0.00060 -0.00269 1.92088 A36 2.05226 -0.00086 -0.00116 0.00070 -0.00041 2.05185 A37 1.83699 -0.00018 -0.00013 -0.00088 -0.00104 1.83595 A38 1.86072 0.00077 0.00040 0.00095 0.00136 1.86208 A39 1.92190 -0.00091 0.00665 -0.00229 0.00447 1.92637 A40 1.84388 -0.00022 0.00518 0.00013 0.00512 1.84900 A41 1.92792 0.00033 -0.00031 -0.00009 -0.00033 1.92759 A42 1.94815 0.00147 -0.00638 0.00122 -0.00507 1.94308 A43 1.91600 -0.00020 -0.00189 0.00061 -0.00139 1.91461 A44 1.90500 -0.00047 -0.00304 0.00041 -0.00268 1.90232 A45 1.89908 0.00003 -0.00402 -0.00492 -0.00893 1.89015 A46 1.91589 -0.00040 0.00631 0.00465 0.01100 1.92689 A47 1.94925 0.00007 -0.00224 0.00081 -0.00151 1.94775 A48 1.79970 0.00001 0.00189 -0.00213 -0.00037 1.79932 A49 1.95879 -0.00032 0.00050 -0.00067 -0.00014 1.95865 A50 1.93521 0.00059 -0.00196 0.00208 0.00018 1.93538 A51 1.94827 0.00033 -0.01663 -0.01076 -0.02727 1.92100 A52 1.97729 -0.00012 0.01245 0.00973 0.02227 1.99956 A53 1.94407 0.00050 -0.00129 0.00161 -0.00008 1.94398 A54 1.79139 0.00008 0.00234 -0.00081 0.00143 1.79282 A55 1.91640 -0.00046 0.00315 -0.00130 0.00178 1.91818 A56 1.87951 -0.00041 0.00086 0.00151 0.00234 1.88185 A57 2.14635 0.00045 -0.00013 0.00148 0.00133 2.14768 A58 2.13774 0.00059 -0.00261 -0.00141 -0.00404 2.13370 A59 1.99907 -0.00103 0.00273 0.00001 0.00273 2.00181 A60 2.09943 0.00036 -0.00138 0.00010 -0.00127 2.09816 A61 2.21932 -0.00018 -0.00032 -0.00011 -0.00042 2.21890 A62 1.96443 -0.00018 0.00171 -0.00002 0.00167 1.96610 A63 2.15985 0.00006 -0.00126 -0.00009 -0.00135 2.15849 A64 2.00479 -0.00090 0.00218 -0.00166 0.00053 2.00532 A65 2.11847 0.00084 -0.00092 0.00175 0.00083 2.11930 A66 2.09264 0.00063 -0.00061 0.00039 -0.00024 2.09240 A67 2.07317 -0.00079 0.00205 -0.00075 0.00130 2.07447 A68 2.11738 0.00015 -0.00144 0.00036 -0.00107 2.11630 D1 -1.38776 -0.00158 -0.12804 -0.12004 -0.24809 -1.63586 D2 0.44563 -0.00205 -0.12718 -0.12232 -0.24952 0.19611 D3 2.68084 -0.00167 -0.12539 -0.11972 -0.24509 2.43576 D4 -3.09472 -0.00003 0.10459 0.08232 0.18690 -2.90782 D5 1.29649 0.00122 0.10228 0.08746 0.18974 1.48623 D6 -0.96539 0.00041 0.10530 0.08629 0.19160 -0.77379 D7 1.23243 -0.00000 0.04213 0.02749 0.06961 1.30205 D8 3.06721 -0.00069 0.03964 0.02233 0.06197 3.12917 D9 -0.93961 -0.00028 0.03660 0.02217 0.05877 -0.88084 D10 -3.06773 -0.00109 0.02323 0.00430 0.02753 -3.04020 D11 1.31435 -0.00073 0.02160 0.00419 0.02582 1.34017 D12 -0.91483 -0.00087 0.02324 0.00642 0.02963 -0.88520 D13 -0.79772 -0.00025 0.02254 0.01706 0.03960 -0.75811 D14 1.02135 0.00040 0.02878 0.02407 0.05286 1.07421 D15 -3.00206 -0.00003 0.02106 0.01723 0.03828 -2.96379 D16 -2.64203 0.00079 0.11240 0.09407 0.20651 -2.43551 D17 1.83752 0.00017 0.11325 0.09190 0.20517 2.04269 D18 -0.39506 0.00059 0.11677 0.09452 0.21122 -0.18383 D19 3.00276 0.00023 -0.04023 -0.02281 -0.06303 2.93973 D20 0.92895 0.00001 -0.03897 -0.02449 -0.06346 0.86548 D21 -1.17576 -0.00007 -0.04180 -0.02613 -0.06792 -1.24368 D22 1.88757 0.00035 0.11079 0.11254 0.22346 2.11103 D23 -2.43808 0.00016 0.11417 0.10983 0.22389 -2.21419 D24 -0.28431 0.00069 0.11462 0.11637 0.23097 -0.05334 D25 -2.00799 -0.00021 -0.18439 -0.16521 -0.34997 -2.35796 D26 2.26330 -0.00045 -0.18454 -0.16330 -0.34753 1.91577 D27 0.14116 -0.00020 -0.19360 -0.17353 -0.36708 -0.22592 D28 -2.41254 0.00053 0.01417 0.00728 0.02147 -2.39107 D29 -0.16385 -0.00023 0.01462 0.00799 0.02266 -0.14119 D30 1.86595 0.00013 0.01459 0.00837 0.02298 1.88893 D31 2.56962 0.00134 -0.02251 -0.00281 -0.02534 2.54428 D32 0.46353 0.00020 -0.02151 -0.00310 -0.02476 0.43877 D33 -1.59439 0.00070 -0.02070 -0.00362 -0.02434 -1.61872 D34 1.25398 -0.00030 0.00120 -0.00379 -0.00263 1.25136 D35 -0.90106 0.00034 -0.00086 -0.00373 -0.00455 -0.90562 D36 -2.96884 0.00001 -0.00058 -0.00471 -0.00527 -2.97412 D37 -1.70308 -0.00049 0.01404 0.00149 0.01548 -1.68760 D38 2.42505 0.00015 0.01199 0.00154 0.01356 2.43861 D39 0.35728 -0.00017 0.01227 0.00057 0.01284 0.37011 D40 0.12193 0.00063 0.00250 0.00891 0.01142 0.13335 D41 -3.01235 -0.00072 0.00639 -0.00269 0.00370 -3.00865 D42 3.07573 0.00095 -0.01061 0.00348 -0.00711 3.06862 D43 -0.05855 -0.00041 -0.00671 -0.00811 -0.01484 -0.07338 D44 3.02062 0.00010 -0.00769 -0.00097 -0.00867 3.01196 D45 -0.13448 0.00019 -0.00740 -0.00080 -0.00819 -0.14267 D46 0.06469 0.00011 0.00527 0.00420 0.00945 0.07414 D47 -3.09041 0.00019 0.00557 0.00438 0.00993 -3.08048 D48 -3.11524 -0.00083 0.00587 -0.00672 -0.00084 -3.11608 D49 0.01908 0.00052 0.00200 0.00483 0.00684 0.02592 D50 0.03550 -0.00111 0.01576 -0.00626 0.00952 0.04503 D51 -3.11336 0.00024 0.01189 0.00529 0.01720 -3.09616 D52 -3.12714 -0.00033 0.00732 -0.00457 0.00275 -3.12438 D53 0.01718 -0.00030 0.00406 0.00250 0.00657 0.02375 D54 0.00523 -0.00005 -0.00266 -0.00503 -0.00767 -0.00244 D55 -3.13364 -0.00002 -0.00592 0.00204 -0.00385 -3.13749 D56 1.23208 -0.00016 -0.02061 0.01587 -0.00466 1.22743 D57 -3.00890 -0.00010 -0.01386 0.01533 0.00138 -3.00751 D58 -0.89419 0.00015 -0.02332 0.01707 -0.00624 -0.90043 D59 -2.97855 0.00002 -0.01910 0.01913 0.00012 -2.97843 D60 -0.93634 0.00008 -0.01235 0.01860 0.00616 -0.93019 D61 1.17837 0.00032 -0.02180 0.02034 -0.00147 1.17690 D62 -0.86114 -0.00001 -0.01861 0.01983 0.00130 -0.85983 D63 1.18107 0.00006 -0.01186 0.01929 0.00734 1.18841 D64 -2.98741 0.00030 -0.02131 0.02103 -0.00028 -2.98769 D65 1.83480 -0.00023 0.00570 -0.00642 -0.00073 1.83407 D66 -0.19862 0.00021 -0.00072 -0.00855 -0.00923 -0.20786 D67 -2.28214 -0.00034 0.00023 -0.00941 -0.00915 -2.29129 D68 -2.29039 0.00018 0.00797 -0.00584 0.00211 -2.28828 D69 1.95938 0.00062 0.00155 -0.00797 -0.00640 1.95298 D70 -0.12414 0.00007 0.00251 -0.00883 -0.00631 -0.13045 D71 -0.23529 -0.00001 0.00739 -0.00584 0.00154 -0.23374 D72 -2.26871 0.00043 0.00096 -0.00797 -0.00696 -2.27567 D73 1.93096 -0.00012 0.00192 -0.00883 -0.00688 1.92408 D74 -2.68831 0.00006 0.01289 -0.00757 0.00538 -2.68293 D75 -0.56503 0.00013 0.02073 -0.00195 0.01882 -0.54621 D76 1.43007 -0.00048 0.02413 -0.00116 0.02293 1.45301 D77 1.50600 0.00048 0.00512 -0.00556 -0.00038 1.50562 D78 -2.65390 0.00055 0.01296 0.00007 0.01306 -2.64084 D79 -0.65881 -0.00006 0.01637 0.00086 0.01718 -0.64163 D80 -0.61510 0.00010 0.01384 -0.00740 0.00643 -0.60867 D81 1.50818 0.00017 0.02168 -0.00177 0.01987 1.52806 D82 -2.77990 -0.00045 0.02508 -0.00098 0.02399 -2.75592 D83 0.53268 0.00039 -0.02284 0.00252 -0.02037 0.51231 D84 -1.57071 0.00001 -0.01073 0.01098 0.00022 -1.57048 D85 2.69063 0.00065 -0.01569 0.01220 -0.00340 2.68723 D86 2.55412 0.00026 -0.02379 -0.00220 -0.02606 2.52806 D87 0.45074 -0.00012 -0.01167 0.00626 -0.00546 0.44527 D88 -1.57111 0.00052 -0.01663 0.00748 -0.00909 -1.58020 D89 -1.62931 0.00018 -0.02307 -0.00320 -0.02635 -1.65566 D90 2.55049 -0.00021 -0.01096 0.00526 -0.00576 2.54473 D91 0.52864 0.00044 -0.01592 0.00648 -0.00938 0.51926 D92 3.12956 -0.00007 -0.00912 0.00085 -0.00825 3.12131 D93 -0.01191 -0.00004 -0.00556 0.00242 -0.00313 -0.01504 D94 -0.01498 -0.00010 -0.00559 -0.00680 -0.01239 -0.02737 D95 3.12673 -0.00007 -0.00203 -0.00524 -0.00727 3.11946 D96 -0.02434 0.00017 0.00140 0.00387 0.00524 -0.01910 D97 3.11713 0.00014 -0.00227 0.00226 -0.00000 3.11712 D98 3.13161 0.00009 0.00106 0.00370 0.00474 3.13635 D99 -0.01011 0.00006 -0.00261 0.00210 -0.00051 -0.01062 Item Value Threshold Converged? Maximum Force 0.005885 0.002500 NO RMS Force 0.001153 0.001667 YES Maximum Displacement 1.129561 0.010000 NO RMS Displacement 0.190475 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.925624 0.000000 3 O 1.643389 1.635981 0.000000 4 O 1.592540 3.595745 2.494431 0.000000 5 O 1.617758 3.062498 2.593499 2.481222 0.000000 6 O 4.085144 1.608512 2.472930 4.718914 4.566291 7 O 3.448519 1.617011 2.518644 3.388520 3.480409 8 O 6.978847 8.708356 7.743843 5.473487 7.656138 9 O 5.509726 7.896939 6.583180 4.368251 6.384291 10 O 4.476560 5.926014 5.248210 2.939974 4.761394 11 O 1.472468 4.041345 2.582552 2.632828 2.638176 12 O 3.485356 1.470323 2.664301 4.440044 2.991150 13 O 6.163761 8.129244 7.435119 5.051331 5.918753 14 O 9.163951 9.996937 10.021804 8.141766 8.360429 15 N 6.543155 7.852562 7.401347 5.131513 6.427254 16 N 7.455736 8.800248 8.503839 6.357582 6.870155 17 C 2.602756 5.013839 3.864581 1.455064 3.235312 18 C 5.859868 7.310735 6.654513 4.326269 6.102796 19 C 3.898310 5.878428 4.841152 2.419396 4.557846 20 C 6.268044 8.157349 7.233216 4.801286 6.716440 21 C 5.096136 7.343522 6.223539 3.787801 5.680570 22 C 6.573530 8.154372 7.659968 5.353010 6.245797 23 C 8.262548 9.202815 9.119186 7.132739 7.614382 24 C 7.324086 8.173647 7.968765 5.923628 7.105958 25 C 8.131299 8.829332 8.790151 6.857244 7.669875 26 H 2.186395 3.195014 2.909895 3.367846 0.969361 27 H 4.153950 2.178093 2.526085 4.580060 4.923201 28 H 4.019065 2.151898 3.285202 3.968408 3.661074 29 H 7.888058 9.662390 8.697695 6.398129 8.522725 30 H 5.887955 8.464003 7.102310 4.912545 6.685969 31 H 7.747323 9.232132 8.908909 6.791427 7.048500 32 H 2.763475 5.483595 4.111461 2.087118 3.657787 33 H 2.929432 5.295838 4.343116 2.085411 2.994067 34 H 6.452022 7.592761 7.025705 4.871671 6.791458 35 H 4.062412 5.819750 4.715227 2.601639 5.018508 36 H 7.031965 9.021886 8.114548 5.637801 7.334740 37 H 5.142853 7.559485 6.465659 4.018926 5.489789 38 H 7.475683 8.105437 7.934352 6.009041 7.419000 39 H 8.877972 9.286662 9.395173 7.617125 8.390176 6 7 8 9 10 6 O 0.000000 7 O 2.583485 0.000000 8 O 9.521593 7.830000 0.000000 9 O 8.756901 7.507000 2.723447 0.000000 10 O 7.027293 4.976240 3.249642 3.579416 0.000000 11 O 4.922661 4.824413 7.421946 5.473579 5.380578 12 O 2.581121 2.614709 9.719955 8.793006 6.748542 13 O 9.496674 7.397154 4.317791 4.302636 3.132604 14 O 11.397355 8.866386 7.535171 8.584068 6.029293 15 N 9.060563 6.735386 3.610368 4.826687 2.351836 16 N 10.213986 7.811693 5.659288 6.371863 4.188576 17 C 6.165830 4.743349 4.578309 3.185965 2.416090 18 C 8.374668 6.266672 2.411565 3.653119 1.418459 19 C 6.892036 5.260445 3.121068 2.425403 1.430578 20 C 9.171127 7.316799 1.426311 2.502485 2.406368 21 C 8.376201 6.777937 2.447186 1.420614 2.370708 22 C 9.503901 7.212689 4.395292 5.012270 3.022615 23 C 10.566112 8.047283 6.346841 7.448584 4.860699 24 C 9.325392 6.870010 4.480129 6.061675 3.220955 25 C 10.057120 7.516057 5.750433 7.234445 4.368984 26 H 4.623906 3.948603 8.595601 7.200524 5.727558 27 H 0.969036 2.803467 9.043901 8.336496 6.793387 28 H 3.204381 0.967552 8.263346 8.067909 5.255433 29 H 10.486746 8.765162 0.966250 3.277254 4.082279 30 H 9.378917 8.180784 3.416148 0.966125 4.276647 31 H 10.707929 8.368121 6.337084 6.756031 4.892740 32 H 6.516081 5.470647 4.872591 2.879392 3.345716 33 H 6.629309 5.008923 5.017220 3.747987 2.597746 34 H 8.511974 6.414920 2.346377 4.217744 2.067356 35 H 6.603742 5.212541 3.068775 2.502466 2.085350 36 H 10.116077 8.190777 2.089629 3.055970 3.227210 37 H 8.730227 7.083443 3.323571 2.083325 2.813330 38 H 9.110705 6.709432 4.318150 6.183269 3.315895 39 H 10.446090 7.883236 6.511731 8.171153 5.192828 11 12 13 14 15 11 O 0.000000 12 O 4.475684 0.000000 13 O 6.734310 8.524466 0.000000 14 O 10.181520 10.103785 4.562054 0.000000 15 N 7.444877 8.466771 2.305025 4.056853 0.000000 16 N 8.316923 9.052674 2.278121 2.285572 2.329622 17 C 3.114981 5.719288 3.919246 7.610484 4.415883 18 C 6.667509 8.126616 2.812437 5.523052 1.473624 19 C 4.475431 6.765111 3.541290 7.207907 3.492133 20 C 6.760809 9.005359 2.904770 6.467718 2.584056 21 C 5.380232 8.150060 3.015374 7.202547 3.482751 22 C 7.357966 8.572935 1.227032 3.583699 1.393623 23 C 9.274312 9.448044 3.613336 1.219894 2.840606 24 C 8.384320 8.775466 3.542676 3.572438 1.381220 25 C 9.237374 9.254902 4.065235 2.390831 2.409130 26 H 2.853575 2.730061 6.718911 9.031312 7.338129 27 H 4.925892 3.410338 9.444074 11.534986 8.913776 28 H 5.437660 2.629024 7.442819 8.438750 6.744827 29 H 8.284100 10.652290 4.632331 7.682317 3.992482 30 H 5.673668 9.260116 4.379354 8.835353 5.307429 31 H 8.509438 9.359928 2.464040 2.477847 3.232928 32 H 2.716018 6.177981 4.495767 8.506289 5.270582 33 H 3.497453 5.751999 3.272535 6.881068 4.133206 34 H 7.324471 8.522196 3.843020 5.915287 2.052790 35 H 4.581863 6.891564 4.573443 8.078500 4.222538 36 H 7.467003 9.770634 2.564167 6.110843 2.662603 37 H 5.356220 8.188952 2.346018 6.822353 3.540353 38 H 8.576448 8.845701 4.380336 4.497873 2.081649 39 H 10.058216 9.706788 5.143147 2.704638 3.384266 16 17 18 19 20 16 N 0.000000 17 C 5.588836 0.000000 18 C 3.694330 3.590733 0.000000 19 C 5.169786 1.511690 2.338109 0.000000 20 C 4.427818 3.731103 1.547649 2.413961 0.000000 21 C 5.003132 2.518294 2.427813 1.537941 1.552544 22 C 1.373254 4.453394 2.482046 3.885417 3.100754 23 C 1.414033 6.567823 4.305919 6.056432 5.291770 24 C 2.669107 5.469027 2.455661 4.552675 3.744588 25 C 2.381560 6.439327 3.724184 5.706908 4.928805 26 H 7.625863 4.111275 7.059523 5.487904 7.644911 27 H 10.262612 6.001535 8.098843 6.582663 8.825092 28 H 7.596617 5.215268 6.483327 5.732105 7.652882 29 H 5.878485 5.428565 3.048238 4.011206 1.956945 30 H 6.573984 3.617354 4.305330 3.140814 3.051697 31 H 1.010878 5.949620 4.494383 5.713835 5.034360 32 H 6.395865 1.094139 4.359682 2.132859 4.144709 33 H 4.872046 1.094625 3.665777 2.149560 3.916939 34 H 4.381137 4.354839 1.094200 2.993989 2.136615 35 H 6.119580 2.146879 2.877050 1.097775 2.870770 36 H 4.063697 4.450596 2.204286 3.318398 1.089869 37 H 4.550131 2.601789 2.895989 2.167872 2.153868 38 H 3.747669 5.705667 2.566709 4.645699 3.903143 39 H 3.372152 7.331446 4.575080 6.578887 5.831998 21 22 23 24 25 21 C 0.000000 22 C 3.639202 0.000000 23 C 6.064895 2.510675 0.000000 24 C 4.758656 2.408331 2.423150 0.000000 25 C 5.883922 2.838786 1.447668 1.351404 0.000000 26 H 6.560054 7.080728 8.363400 7.999378 8.492160 27 H 8.057301 9.457275 10.632033 9.200308 10.035131 28 H 7.208113 7.161379 7.718908 6.753256 7.236539 29 H 3.116633 4.698165 6.539941 4.802653 5.987506 30 H 1.950425 5.263167 7.756231 6.615023 7.703723 31 H 5.436313 2.023735 2.069151 3.679915 3.297737 32 H 2.688283 5.220119 7.473115 6.412621 7.406743 33 H 2.828256 3.871257 5.922698 5.209885 6.005176 34 H 3.215447 3.334254 4.706355 2.462808 3.813208 35 H 2.160881 4.832616 6.899186 5.132707 6.375115 36 H 2.191999 2.841500 5.009204 3.852124 4.854585 37 H 1.091522 3.265358 5.770211 4.904145 5.853445 38 H 4.994216 3.349620 3.419355 1.080946 2.125580 39 H 6.845407 3.916784 2.182832 2.121468 1.078143 26 27 28 29 30 26 H 0.000000 27 H 5.116668 0.000000 28 H 4.062505 3.594479 0.000000 29 H 9.456780 10.006502 9.169208 0.000000 30 H 7.439250 9.004703 8.717282 3.787333 0.000000 31 H 7.725542 10.811569 8.129104 6.518961 6.825029 32 H 4.392983 6.307163 6.027854 5.673389 3.136528 33 H 3.841154 6.606484 5.298625 5.785809 4.007633 34 H 7.758658 8.159644 6.649770 2.942470 4.975935 35 H 5.926738 6.153356 5.820663 4.018305 3.379964 36 H 8.233080 9.817094 8.455402 2.132287 3.313160 37 H 6.311624 8.517741 7.425943 3.832282 2.132077 38 H 8.337000 8.904789 6.652895 4.676659 6.853040 39 H 9.192296 10.432354 7.533673 6.724715 8.688172 31 32 33 34 35 31 H 0.000000 32 H 6.668005 0.000000 33 H 5.111036 1.799692 0.000000 34 H 5.275856 5.118602 4.582884 0.000000 35 H 6.730011 2.512462 3.053296 3.181712 0.000000 36 H 4.556988 4.808735 4.426218 2.831881 3.904347 37 H 4.802061 2.725908 2.507075 3.870809 3.040312 38 H 4.758101 6.649420 5.639483 2.109751 5.004788 39 H 4.212026 8.331043 6.940695 4.467096 7.158595 36 37 38 39 36 H 0.000000 37 H 2.335814 0.000000 38 H 4.207421 5.356407 0.000000 39 H 5.799933 6.883288 2.474438 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.951000 0.664166 -0.960985 2 15 0 -4.486308 -1.276298 0.600010 3 8 0 -4.041603 0.245019 0.194708 4 8 0 -1.623479 0.787096 -0.089917 5 8 0 -2.659921 -0.695062 -1.788581 6 8 0 -5.659738 -0.934581 1.645766 7 8 0 -3.217176 -1.759278 1.477939 8 8 0 3.035245 2.942403 1.810083 9 8 0 1.394220 3.945309 -0.118228 10 8 0 1.167707 0.488892 0.784043 11 8 0 -3.393180 1.838520 -1.731395 12 8 0 -4.897821 -2.186330 -0.479039 13 8 0 3.167892 0.324866 -1.621276 14 8 0 5.070415 -3.766950 -0.950616 15 7 0 3.320307 -0.429457 0.551489 16 7 0 4.111428 -1.710667 -1.226084 17 6 0 -0.478180 1.436361 -0.709559 18 6 0 2.536499 0.694145 1.094378 19 6 0 0.569522 1.711906 0.344766 20 6 0 2.928882 2.122976 0.647505 21 6 0 1.718298 2.565746 -0.217846 22 6 0 3.509171 -0.543672 -0.824546 23 6 0 4.529913 -2.803762 -0.432671 24 6 0 3.646453 -1.476076 1.391720 25 6 0 4.232360 -2.619256 0.972022 26 1 0 -3.386981 -0.940119 -2.381026 27 1 0 -5.426478 -0.218722 2.255819 28 1 0 -2.997795 -2.678427 1.270106 29 1 0 3.933578 3.296113 1.849157 30 1 0 1.625238 4.369031 -0.955180 31 1 0 4.290400 -1.785873 -2.218146 32 1 0 -0.798468 2.387325 -1.145704 33 1 0 -0.070368 0.776126 -1.481559 34 1 0 2.686263 0.651389 2.177437 35 1 0 0.112533 2.240896 1.191195 36 1 0 3.848901 2.134085 0.063333 37 1 0 1.923246 2.278685 -1.250810 38 1 0 3.408891 -1.314107 2.433725 39 1 0 4.490500 -3.402996 1.665928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2657355 0.0947452 0.0805277 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2788.5058622463 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.43331814 A.U. after 13 cycles Convg = 0.9052D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005767645 RMS 0.001360371 Step number 12 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00240 0.00472 0.00727 0.01351 Eigenvalues --- 0.01382 0.02098 0.02393 0.02473 0.02594 Eigenvalues --- 0.02665 0.02672 0.02695 0.02791 0.02808 Eigenvalues --- 0.02873 0.03156 0.03702 0.04137 0.04601 Eigenvalues --- 0.05127 0.05292 0.05332 0.05342 0.05387 Eigenvalues --- 0.05420 0.05508 0.05539 0.05557 0.05839 Eigenvalues --- 0.05885 0.06151 0.06237 0.06712 0.07629 Eigenvalues --- 0.08699 0.10286 0.11658 0.13349 0.13765 Eigenvalues --- 0.13847 0.14051 0.14585 0.14771 0.15155 Eigenvalues --- 0.15867 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16050 0.16109 0.16285 0.16389 0.17397 Eigenvalues --- 0.18660 0.19653 0.20799 0.21399 0.21908 Eigenvalues --- 0.22035 0.22115 0.22358 0.23095 0.23356 Eigenvalues --- 0.24316 0.24521 0.25012 0.25319 0.25781 Eigenvalues --- 0.26119 0.27371 0.27575 0.28108 0.33595 Eigenvalues --- 0.33904 0.34169 0.34297 0.34348 0.34945 Eigenvalues --- 0.37138 0.38585 0.39192 0.42079 0.42992 Eigenvalues --- 0.45498 0.48544 0.49384 0.50291 0.51222 Eigenvalues --- 0.51372 0.52172 0.53810 0.56492 0.57118 Eigenvalues --- 0.61030 0.61748 0.64963 0.68414 0.77074 Eigenvalues --- 0.77190 0.85320 0.92861 0.93868 0.94780 Eigenvalues --- 0.95421 0.96296 0.98379 0.99932 1.00357 Eigenvalues --- 1.054211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.24876 -1.24876 Cosine: 0.969 > 0.500 Length: 1.443 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.16689561 RMS(Int)= 0.02314161 Iteration 2 RMS(Cart)= 0.03598809 RMS(Int)= 0.00144320 Iteration 3 RMS(Cart)= 0.00172079 RMS(Int)= 0.00004884 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00004871 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004871 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10555 -0.00175 0.00134 0.00007 0.00141 3.10697 R2 3.00946 0.00191 -0.00294 -0.00267 -0.00561 3.00386 R3 3.05712 -0.00418 -0.00202 -0.00406 -0.00608 3.05104 R4 2.78256 0.00054 -0.00007 -0.00005 -0.00012 2.78244 R5 3.09156 -0.00161 0.00110 -0.00034 0.00076 3.09232 R6 3.03965 -0.00413 -0.00336 -0.00602 -0.00938 3.03027 R7 3.05571 -0.00270 -0.00273 -0.00442 -0.00715 3.04856 R8 2.77851 0.00248 0.00028 0.00135 0.00162 2.78013 R9 2.74967 -0.00088 0.00052 -0.00013 0.00039 2.75006 R10 1.83183 0.00395 -0.00104 0.00056 -0.00048 1.83134 R11 1.83121 0.00317 -0.00157 -0.00058 -0.00215 1.82906 R12 1.82841 0.00422 -0.00164 -0.00022 -0.00187 1.82654 R13 2.69534 -0.00307 0.00038 -0.00223 -0.00186 2.69348 R14 1.82595 -0.00001 -0.00076 -0.00061 -0.00137 1.82458 R15 2.68457 -0.00411 0.00189 -0.00255 -0.00066 2.68391 R16 1.82571 0.00116 -0.00077 0.00087 0.00010 1.82581 R17 2.68050 -0.00168 0.00028 -0.00096 -0.00063 2.67987 R18 2.70340 0.00076 -0.00119 -0.00028 -0.00145 2.70195 R19 2.31876 -0.00434 0.00123 -0.00048 0.00075 2.31950 R20 2.30527 -0.00097 0.00039 0.00001 0.00040 2.30566 R21 2.78475 -0.00181 0.00116 -0.00064 0.00053 2.78527 R22 2.63357 0.00468 -0.00190 0.00073 -0.00116 2.63240 R23 2.61013 0.00218 -0.00071 0.00057 -0.00014 2.60999 R24 2.59507 0.00456 -0.00161 0.00066 -0.00094 2.59413 R25 2.67214 0.00065 -0.00099 -0.00111 -0.00210 2.67003 R26 1.91028 0.00284 -0.00094 0.00021 -0.00074 1.90954 R27 2.85668 -0.00040 -0.00031 0.00026 -0.00005 2.85663 R28 2.06762 0.00003 -0.00101 -0.00102 -0.00203 2.06559 R29 2.06854 -0.00006 0.00042 0.00011 0.00053 2.06907 R30 2.92463 0.00184 -0.00190 -0.00042 -0.00231 2.92232 R31 2.06774 0.00049 -0.00041 0.00016 -0.00025 2.06749 R32 2.90629 -0.00037 -0.00255 -0.00414 -0.00673 2.89956 R33 2.07449 0.00050 0.00022 0.00069 0.00091 2.07541 R34 2.93388 -0.00053 0.00484 0.00519 0.01000 2.94388 R35 2.05955 0.00152 -0.00030 0.00095 0.00064 2.06020 R36 2.06268 0.00076 -0.00132 0.00047 -0.00085 2.06183 R37 2.73570 0.00459 -0.00209 0.00043 -0.00166 2.73404 R38 2.55378 -0.00102 0.00036 -0.00047 -0.00011 2.55367 R39 2.04269 0.00244 -0.00118 0.00004 -0.00114 2.04155 R40 2.03739 0.00246 -0.00101 0.00021 -0.00080 2.03659 A1 1.76016 -0.00033 -0.00326 -0.00341 -0.00666 1.75350 A2 1.83886 -0.00241 -0.00051 -0.00731 -0.00783 1.83104 A3 1.95203 0.00130 0.00420 0.00828 0.01248 1.96452 A4 1.76673 0.00064 0.00056 0.00372 0.00426 1.77099 A5 2.06569 -0.00027 -0.00128 -0.00223 -0.00349 2.06220 A6 2.04481 0.00063 -0.00032 -0.00050 -0.00082 2.04399 A7 1.73333 0.00108 -0.00133 0.00178 0.00046 1.73379 A8 1.77105 0.00102 0.00611 0.01056 0.01669 1.78773 A9 2.05988 -0.00194 0.00069 -0.00560 -0.00489 2.05499 A10 1.85776 -0.00179 -0.00034 -0.00543 -0.00579 1.85197 A11 1.98716 0.00104 0.00125 0.00481 0.00603 1.99319 A12 2.01889 0.00056 -0.00549 -0.00509 -0.01059 2.00830 A13 2.20407 0.00577 -0.01685 -0.01308 -0.02993 2.17414 A14 2.04614 0.00417 -0.00450 0.00361 -0.00089 2.04525 A15 1.97154 -0.00072 0.00021 -0.00342 -0.00322 1.96833 A16 1.97211 0.00017 0.00235 0.00311 0.00546 1.97757 A17 1.92312 -0.00038 -0.00182 -0.00243 -0.00425 1.91887 A18 1.88872 0.00127 0.00219 0.00281 0.00500 1.89372 A19 1.88663 0.00021 0.00193 0.00088 0.00280 1.88943 A20 1.92514 0.00087 0.00225 0.00213 0.00433 1.92947 A21 2.09246 -0.00173 -0.00007 -0.00130 -0.00141 2.09105 A22 2.07060 0.00142 -0.00088 0.00084 -0.00008 2.07052 A23 2.10197 0.00036 -0.00046 0.00015 -0.00035 2.10162 A24 2.24293 0.00066 -0.00122 -0.00005 -0.00128 2.24164 A25 2.01288 -0.00056 0.00114 -0.00003 0.00111 2.01399 A26 2.02723 -0.00009 0.00003 0.00008 0.00010 2.02733 A27 1.90694 -0.00095 0.00037 -0.00118 -0.00082 1.90612 A28 1.90410 0.00010 0.00212 0.00189 0.00401 1.90810 A29 1.90122 0.00043 -0.00184 -0.00077 -0.00262 1.89860 A30 1.89914 0.00082 -0.00104 0.00214 0.00110 1.90024 A31 1.92156 0.00002 -0.00108 -0.00150 -0.00258 1.91898 A32 1.93068 -0.00043 0.00152 -0.00057 0.00095 1.93163 A33 1.89899 0.00120 0.00096 0.00359 0.00455 1.90354 A34 1.89133 -0.00074 0.00014 -0.00163 -0.00152 1.88981 A35 1.92088 0.00003 -0.00122 -0.00031 -0.00151 1.91937 A36 2.05185 -0.00104 -0.00019 -0.00189 -0.00205 2.04980 A37 1.83595 -0.00011 -0.00047 -0.00076 -0.00124 1.83471 A38 1.86208 0.00072 0.00061 0.00101 0.00163 1.86370 A39 1.92637 -0.00084 0.00202 0.00147 0.00352 1.92989 A40 1.84900 -0.00040 0.00232 -0.00052 0.00171 1.85070 A41 1.92759 0.00023 -0.00015 -0.00129 -0.00140 1.92618 A42 1.94308 0.00165 -0.00229 0.00167 -0.00057 1.94252 A43 1.91461 -0.00029 -0.00063 -0.00085 -0.00151 1.91310 A44 1.90232 -0.00033 -0.00121 -0.00050 -0.00173 1.90059 A45 1.89015 -0.00043 -0.00404 -0.00941 -0.01343 1.87673 A46 1.92689 -0.00019 0.00497 0.00669 0.01167 1.93856 A47 1.94775 0.00024 -0.00068 -0.00028 -0.00108 1.94666 A48 1.79932 0.00015 -0.00017 0.00014 -0.00008 1.79925 A49 1.95865 -0.00036 -0.00006 -0.00027 -0.00032 1.95832 A50 1.93538 0.00055 0.00008 0.00305 0.00314 1.93853 A51 1.92100 0.00019 -0.01234 -0.01446 -0.02670 1.89430 A52 1.99956 -0.00024 0.01007 0.01120 0.02124 2.02080 A53 1.94398 0.00048 -0.00004 0.00175 0.00130 1.94528 A54 1.79282 0.00014 0.00065 0.00003 0.00071 1.79353 A55 1.91818 -0.00043 0.00081 -0.00112 -0.00038 1.91780 A56 1.88185 -0.00020 0.00106 0.00237 0.00336 1.88521 A57 2.14768 -0.00006 0.00060 0.00051 0.00110 2.14878 A58 2.13370 0.00163 -0.00183 -0.00016 -0.00201 2.13169 A59 2.00181 -0.00156 0.00124 -0.00035 0.00087 2.00267 A60 2.09816 0.00059 -0.00057 0.00021 -0.00036 2.09780 A61 2.21890 -0.00010 -0.00019 -0.00050 -0.00069 2.21822 A62 1.96610 -0.00049 0.00075 0.00031 0.00105 1.96715 A63 2.15849 0.00029 -0.00061 -0.00051 -0.00113 2.15736 A64 2.00532 -0.00098 0.00024 -0.00104 -0.00080 2.00452 A65 2.11930 0.00069 0.00038 0.00156 0.00194 2.12124 A66 2.09240 0.00074 -0.00011 0.00027 0.00015 2.09255 A67 2.07447 -0.00092 0.00059 -0.00071 -0.00012 2.07435 A68 2.11630 0.00018 -0.00048 0.00044 -0.00004 2.11627 D1 -1.63586 -0.00149 -0.11223 -0.13731 -0.24957 -1.88542 D2 0.19611 -0.00158 -0.11287 -0.13645 -0.24930 -0.05319 D3 2.43576 -0.00166 -0.11087 -0.13689 -0.24775 2.18801 D4 -2.90782 -0.00119 0.08455 0.09056 0.17509 -2.73273 D5 1.48623 0.00126 0.08583 0.09820 0.18403 1.67026 D6 -0.77379 0.00006 0.08667 0.09722 0.18390 -0.58988 D7 1.30205 -0.00040 0.03149 0.02910 0.06060 1.36265 D8 3.12917 -0.00121 0.02803 0.02467 0.05270 -3.10132 D9 -0.88084 -0.00059 0.02659 0.02450 0.05109 -0.82975 D10 -3.04020 -0.00156 0.01245 0.00968 0.02215 -3.01805 D11 1.34017 -0.00022 0.01168 0.01232 0.02400 1.36416 D12 -0.88520 -0.00050 0.01340 0.01400 0.02739 -0.85781 D13 -0.75811 -0.00066 0.01791 0.01854 0.03646 -0.72165 D14 1.07421 0.00036 0.02391 0.02914 0.05306 1.12727 D15 -2.96379 0.00042 0.01731 0.02161 0.03890 -2.92488 D16 -2.43551 0.00101 0.09342 0.10993 0.20336 -2.23216 D17 2.04269 -0.00001 0.09281 0.10580 0.19866 2.24135 D18 -0.18383 -0.00032 0.09555 0.10767 0.20316 0.01932 D19 2.93973 0.00037 -0.02851 -0.03016 -0.05867 2.88106 D20 0.86548 -0.00013 -0.02871 -0.03318 -0.06189 0.80359 D21 -1.24368 0.00008 -0.03073 -0.03316 -0.06388 -1.30756 D22 2.11103 0.00071 0.10108 0.14569 0.24688 2.35791 D23 -2.21419 0.00056 0.10128 0.14421 0.24540 -1.96879 D24 -0.05334 0.00131 0.10448 0.15280 0.25727 0.20392 D25 -2.35796 -0.00037 -0.15831 -0.18846 -0.34705 -2.70500 D26 1.91577 -0.00052 -0.15721 -0.18564 -0.34259 1.57318 D27 -0.22592 -0.00046 -0.16605 -0.19870 -0.36474 -0.59066 D28 -2.39107 0.00057 0.00971 -0.00369 0.00604 -2.38503 D29 -0.14119 -0.00044 0.01025 -0.00471 0.00555 -0.13564 D30 1.88893 0.00001 0.01039 -0.00461 0.00580 1.89473 D31 2.54428 0.00159 -0.01146 0.00606 -0.00543 2.53885 D32 0.43877 0.00031 -0.01120 0.00356 -0.00773 0.43104 D33 -1.61872 0.00082 -0.01101 0.00512 -0.00592 -1.62464 D34 1.25136 -0.00030 -0.00119 -0.00191 -0.00311 1.24824 D35 -0.90562 0.00048 -0.00206 -0.00133 -0.00337 -0.90899 D36 -2.97412 0.00026 -0.00239 -0.00093 -0.00331 -2.97743 D37 -1.68760 -0.00066 0.00700 -0.00020 0.00678 -1.68082 D38 2.43861 0.00011 0.00613 0.00038 0.00652 2.44513 D39 0.37011 -0.00010 0.00581 0.00078 0.00658 0.37669 D40 0.13335 0.00040 0.00517 0.00447 0.00965 0.14300 D41 -3.00865 -0.00060 0.00167 -0.00207 -0.00041 -3.00906 D42 3.06862 0.00088 -0.00322 0.00281 -0.00039 3.06823 D43 -0.07338 -0.00012 -0.00671 -0.00373 -0.01045 -0.08383 D44 3.01196 0.00012 -0.00392 -0.00001 -0.00393 3.00803 D45 -0.14267 0.00018 -0.00371 0.00043 -0.00328 -0.14595 D46 0.07414 0.00000 0.00428 0.00188 0.00615 0.08029 D47 -3.08048 0.00006 0.00449 0.00232 0.00680 -3.07368 D48 -3.11608 -0.00067 -0.00038 -0.00237 -0.00274 -3.11882 D49 0.02592 0.00032 0.00310 0.00411 0.00721 0.03313 D50 0.04503 -0.00105 0.00431 -0.00279 0.00153 0.04656 D51 -3.09616 -0.00006 0.00778 0.00370 0.01148 -3.08468 D52 -3.12438 -0.00023 0.00125 0.00149 0.00274 -3.12164 D53 0.02375 -0.00038 0.00297 -0.00219 0.00079 0.02454 D54 -0.00244 0.00016 -0.00347 0.00191 -0.00155 -0.00398 D55 -3.13749 0.00001 -0.00174 -0.00177 -0.00350 -3.14099 D56 1.22743 -0.00014 -0.00211 -0.00559 -0.00767 1.21976 D57 -3.00751 -0.00015 0.00063 -0.00427 -0.00367 -3.01119 D58 -0.90043 0.00031 -0.00282 -0.00438 -0.00721 -0.90764 D59 -2.97843 -0.00009 0.00005 -0.00273 -0.00264 -2.98107 D60 -0.93019 -0.00010 0.00279 -0.00141 0.00135 -0.92884 D61 1.17690 0.00036 -0.00067 -0.00152 -0.00219 1.17471 D62 -0.85983 -0.00009 0.00059 -0.00300 -0.00238 -0.86221 D63 1.18841 -0.00010 0.00332 -0.00168 0.00161 1.19002 D64 -2.98769 0.00037 -0.00013 -0.00179 -0.00192 -2.98961 D65 1.83407 0.00005 -0.00033 0.00844 0.00811 1.84218 D66 -0.20786 0.00038 -0.00418 0.00480 0.00065 -0.20720 D67 -2.29129 -0.00019 -0.00414 0.00123 -0.00288 -2.29417 D68 -2.28828 0.00026 0.00095 0.01050 0.01144 -2.27684 D69 1.95298 0.00059 -0.00289 0.00686 0.00398 1.95696 D70 -0.13045 0.00002 -0.00285 0.00328 0.00045 -0.13000 D71 -0.23374 0.00002 0.00070 0.00912 0.00980 -0.22394 D72 -2.27567 0.00034 -0.00315 0.00547 0.00234 -2.27333 D73 1.92408 -0.00022 -0.00311 0.00190 -0.00119 1.92289 D74 -2.68293 0.00021 0.00243 -0.00552 -0.00305 -2.68599 D75 -0.54621 0.00010 0.00851 0.00045 0.00898 -0.53723 D76 1.45301 -0.00023 0.01037 0.00270 0.01302 1.46602 D77 1.50562 0.00056 -0.00017 -0.00791 -0.00805 1.49757 D78 -2.64084 0.00045 0.00591 -0.00194 0.00399 -2.63686 D79 -0.64163 0.00012 0.00777 0.00032 0.00802 -0.63361 D80 -0.60867 0.00008 0.00291 -0.00758 -0.00466 -0.61333 D81 1.52806 -0.00002 0.00899 -0.00162 0.00737 1.53543 D82 -2.75592 -0.00036 0.01085 0.00064 0.01141 -2.74451 D83 0.51231 0.00057 -0.00922 -0.00638 -0.01564 0.49667 D84 -1.57048 0.00038 0.00010 0.00539 0.00550 -1.56498 D85 2.68723 0.00088 -0.00154 0.00567 0.00422 2.69144 D86 2.52806 0.00007 -0.01179 -0.01423 -0.02610 2.50196 D87 0.44527 -0.00012 -0.00247 -0.00246 -0.00496 0.44031 D88 -1.58020 0.00038 -0.00411 -0.00219 -0.00625 -1.58645 D89 -1.65566 -0.00000 -0.01192 -0.01297 -0.02498 -1.68064 D90 2.54473 -0.00019 -0.00260 -0.00120 -0.00383 2.54090 D91 0.51926 0.00031 -0.00424 -0.00092 -0.00512 0.51414 D92 3.12131 -0.00002 -0.00373 -0.00415 -0.00788 3.11343 D93 -0.01504 -0.00011 -0.00142 -0.00455 -0.00596 -0.02101 D94 -0.02737 0.00014 -0.00560 -0.00015 -0.00576 -0.03313 D95 3.11946 0.00005 -0.00329 -0.00055 -0.00384 3.11562 D96 -0.01910 0.00001 0.00237 0.00019 0.00256 -0.01654 D97 3.11712 0.00010 -0.00000 0.00060 0.00059 3.11772 D98 3.13635 -0.00005 0.00214 -0.00025 0.00189 3.13823 D99 -0.01062 0.00005 -0.00023 0.00015 -0.00008 -0.01069 Item Value Threshold Converged? Maximum Force 0.005768 0.002500 NO RMS Force 0.001360 0.001667 YES Maximum Displacement 1.154869 0.010000 NO RMS Displacement 0.193220 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.904142 0.000000 3 O 1.644135 1.636383 0.000000 4 O 1.589573 3.708145 2.485876 0.000000 5 O 1.614541 2.996618 2.583799 2.480767 0.000000 6 O 4.073605 1.603551 2.469967 4.761055 4.525241 7 O 3.456243 1.613227 2.533113 3.618328 3.273483 8 O 6.971141 8.865058 7.656647 5.480836 7.754086 9 O 5.441905 7.881510 6.398828 4.332843 6.466290 10 O 4.486527 6.203018 5.259630 2.937757 4.852712 11 O 1.472403 3.953373 2.593942 2.627451 2.634674 12 O 3.436760 1.471181 2.661465 4.570333 2.999610 13 O 6.189956 8.436869 7.484796 5.047152 6.127305 14 O 9.209221 10.498449 10.179947 8.133227 8.521652 15 N 6.566722 8.221753 7.458830 5.128622 6.563644 16 N 7.492134 9.223573 8.615767 6.348870 7.054170 17 C 2.599653 5.128094 3.827414 1.455270 3.349530 18 C 5.868126 7.598480 6.656302 4.324846 6.211038 19 C 3.887708 6.026304 4.779594 2.418836 4.648458 20 C 6.264314 8.358362 7.181064 4.801336 6.844908 21 C 5.081494 7.469167 6.142071 3.784124 5.814272 22 C 6.599838 8.519235 7.730873 5.344395 6.423672 23 C 8.299761 9.675249 9.251772 7.122155 7.766581 24 C 7.347042 8.594321 8.049422 5.916017 7.207948 25 C 8.159996 9.296922 8.904883 6.845772 7.779748 26 H 2.181147 3.079000 2.925302 3.365077 0.969105 27 H 4.146948 2.176315 2.512771 4.583124 4.858337 28 H 3.885390 2.144870 3.229619 4.103659 3.278042 29 H 7.821048 9.803385 8.562636 6.363566 8.600838 30 H 6.069007 8.648512 7.143806 5.074604 7.032789 31 H 7.791311 9.651711 9.032421 6.786102 7.261743 32 H 2.739803 5.486208 4.010783 2.089373 3.769197 33 H 2.955038 5.490417 4.377069 2.083902 3.182488 34 H 6.456616 7.882492 7.018045 4.872189 6.866707 35 H 4.033652 5.897922 4.597182 2.602716 5.055968 36 H 7.033091 9.242850 8.076527 5.636759 7.490827 37 H 5.135300 7.706389 6.412634 4.011964 5.663934 38 H 7.490393 8.508623 7.995603 6.000754 7.484894 39 H 8.904839 9.775529 9.519021 7.603543 8.475320 6 7 8 9 10 6 O 0.000000 7 O 2.570897 0.000000 8 O 9.498291 8.278499 0.000000 9 O 8.578275 7.783966 2.763916 0.000000 10 O 7.162856 5.460214 3.240444 3.562805 0.000000 11 O 4.890746 4.818801 7.376699 5.353117 5.334913 12 O 2.582626 2.603453 9.956748 8.798173 7.136964 13 O 9.676427 7.844806 4.310753 4.314391 3.136714 14 O 11.808428 9.384355 7.515697 8.592894 6.032609 15 N 9.288901 7.274245 3.593641 4.835752 2.355621 16 N 10.523565 8.314199 5.644562 6.381951 4.191750 17 C 6.179217 5.025388 4.587786 3.153621 2.418395 18 C 8.508947 6.778323 2.398059 3.657189 1.418128 19 C 6.900696 5.642237 3.128828 2.399369 1.429813 20 C 9.207147 7.774713 1.425328 2.523636 2.403773 21 C 8.349749 7.154052 2.460694 1.420263 2.368730 22 C 9.739558 7.707884 4.383180 5.022764 3.024088 23 C 10.932707 8.577339 6.328310 7.456774 4.862259 24 C 9.614896 7.436790 4.462113 6.069039 3.221397 25 C 10.410717 8.075135 5.732489 7.242080 4.368962 26 H 4.585578 3.663949 8.678695 7.251508 5.813658 27 H 0.967899 2.816892 8.923021 8.102814 6.819960 28 H 3.261987 0.966564 8.770806 8.329254 5.779074 29 H 10.437010 9.237042 0.965525 3.159165 4.108939 30 H 9.392226 8.609278 3.242469 0.966179 4.292470 31 H 11.023078 8.843309 6.322495 6.766826 4.897982 32 H 6.425751 5.668400 4.888403 2.844898 3.346836 33 H 6.731330 5.311132 5.020630 3.723916 2.599844 34 H 8.643427 6.946919 2.328018 4.221986 2.065904 35 H 6.533435 5.563890 3.081626 2.467265 2.084061 36 H 10.173100 8.655114 2.088286 3.089965 3.225946 37 H 8.738312 7.445772 3.335815 2.083568 2.817486 38 H 9.379699 7.283217 4.299231 6.187542 3.313215 39 H 10.831412 8.444256 6.493869 8.178131 5.191520 11 12 13 14 15 11 O 0.000000 12 O 4.256415 0.000000 13 O 6.634353 8.980884 0.000000 14 O 10.107387 10.874016 4.559640 0.000000 15 N 7.380822 9.008849 2.305496 4.055218 0.000000 16 N 8.230114 9.693218 2.276757 2.284530 2.329329 17 C 3.043968 5.868923 3.918807 7.608013 4.417815 18 C 6.611389 8.543014 2.812276 5.521628 1.473901 19 C 4.417722 6.971955 3.541169 7.207005 3.494666 20 C 6.688160 9.302411 2.900733 6.462821 2.581630 21 C 5.292367 8.336016 3.017711 7.203467 3.486715 22 C 7.270050 9.117531 1.227428 3.581870 1.393007 23 C 9.199564 10.166998 3.610877 1.220105 2.838866 24 C 8.330657 9.398586 3.542740 3.571671 1.381145 25 C 9.177062 9.959562 4.063749 2.389811 2.408279 26 H 2.831005 2.630164 6.918130 9.218928 7.476946 27 H 4.954529 3.409793 9.507254 11.774438 9.003757 28 H 5.258214 2.601109 7.907851 9.068345 7.374767 29 H 8.134858 10.875725 4.645691 7.798613 4.094072 30 H 5.819480 9.480925 4.396190 8.811815 5.254948 31 H 8.416161 9.997862 2.462666 2.476434 3.232316 32 H 2.624184 6.172971 4.495062 8.502820 5.272314 33 H 3.410760 6.018195 3.269436 6.875451 4.131762 34 H 7.285076 8.942220 3.842370 5.913628 2.051994 35 H 4.546915 7.005725 4.574263 8.080237 4.227319 36 H 7.380662 10.100682 2.558204 6.103540 2.658771 37 H 5.243015 8.405118 2.356309 6.830677 3.551835 38 H 8.535446 9.439856 4.379443 4.497314 2.080581 39 H 10.004835 10.448067 5.141198 2.702949 3.383241 16 17 18 19 20 16 N 0.000000 17 C 5.585880 0.000000 18 C 3.693544 3.592830 0.000000 19 C 5.168537 1.511662 2.340729 0.000000 20 C 4.423862 3.732453 1.546425 2.416023 0.000000 21 C 5.004711 2.514834 2.430931 1.534381 1.557833 22 C 1.372754 4.450302 2.480748 3.883743 3.097549 23 C 1.412920 6.563728 4.304214 6.054440 5.287554 24 C 2.669344 5.467765 2.455783 4.553288 3.744219 25 C 2.380738 6.435127 3.723664 5.705573 4.927602 26 H 7.820690 4.196158 7.162682 5.559358 7.757537 27 H 10.423258 5.962329 8.112928 6.514244 8.758746 28 H 8.171552 5.427765 7.066593 6.103417 8.153786 29 H 5.961783 5.374506 3.123220 3.974007 1.958888 30 H 6.562935 3.785477 4.240816 3.203866 2.928878 31 H 1.010487 5.949005 4.493455 5.713679 5.028778 32 H 6.392373 1.093063 4.361989 2.132843 4.147500 33 H 4.865802 1.094905 3.664557 2.147875 3.914280 34 H 4.380128 4.358204 1.094070 2.997897 2.136688 35 H 6.120458 2.146116 2.881943 1.098257 2.875400 36 H 4.058002 4.451335 2.203228 3.320289 1.090210 37 H 4.559299 2.594567 2.904554 2.164127 2.160692 38 H 3.747218 5.703492 2.565933 4.645489 3.903274 39 H 3.370656 7.325897 4.574640 6.576981 5.831749 21 22 23 24 25 21 C 0.000000 22 C 3.641478 0.000000 23 C 6.065669 2.508444 0.000000 24 C 4.762009 2.407491 2.422433 0.000000 25 C 5.886092 2.836874 1.446790 1.351344 0.000000 26 H 6.668645 7.258796 8.535767 8.114459 8.622266 27 H 7.953045 9.558452 10.834136 9.335719 10.222684 28 H 7.579433 7.714164 8.361845 7.457121 7.942665 29 H 3.039017 4.763967 6.657168 4.945830 6.133566 30 H 1.952028 5.248391 7.725793 6.551132 7.650600 31 H 5.437581 2.023669 2.067904 3.679718 3.296426 32 H 2.685475 5.217213 7.468474 6.411529 7.402569 33 H 2.824078 3.864808 5.915125 5.204965 5.997055 34 H 3.218743 3.332652 4.704692 2.462874 3.813237 35 H 2.156839 4.832826 6.899931 5.136454 6.377133 36 H 2.199209 2.837783 5.003484 3.851429 4.852940 37 H 1.091071 3.275927 5.778516 4.914601 5.862802 38 H 4.996518 3.347762 3.418676 1.080343 2.126155 39 H 6.847485 3.914425 2.181619 2.121036 1.077718 26 27 28 29 30 26 H 0.000000 27 H 5.075309 0.000000 28 H 3.568780 3.670486 0.000000 29 H 9.512534 9.854307 9.718934 0.000000 30 H 7.768663 8.951281 9.117904 3.384558 0.000000 31 H 7.950557 10.981281 8.652971 6.580053 6.833249 32 H 4.468095 6.192327 6.137364 5.585003 3.356054 33 H 3.995763 6.640262 5.528463 5.742016 4.179965 34 H 7.833681 8.165895 7.284089 3.061698 4.876906 35 H 5.948006 6.015609 6.169927 3.974531 3.413209 36 H 8.373764 9.766550 8.963445 2.143194 3.172879 37 H 6.458459 8.447838 7.766948 3.760294 2.197359 38 H 8.417216 9.021211 7.384583 4.836658 6.770600 39 H 9.302897 10.643918 8.267851 6.887955 8.627108 31 32 33 34 35 31 H 0.000000 32 H 6.666303 0.000000 33 H 5.108010 1.799631 0.000000 34 H 5.274276 5.122299 4.582644 0.000000 35 H 6.731398 2.510935 3.051958 3.189054 0.000000 36 H 4.548342 4.811165 4.422508 2.831563 3.908788 37 H 4.810597 2.715854 2.500563 3.878694 3.035023 38 H 4.757234 6.647661 5.633691 2.109674 5.008181 39 H 4.209939 8.325659 6.931032 4.467710 7.160442 36 37 38 39 36 H 0.000000 37 H 2.346182 0.000000 38 H 4.207774 5.365017 0.000000 39 H 5.799600 6.892209 2.475596 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.888675 0.484916 -0.967029 2 15 0 -4.756393 -1.099381 0.593636 3 8 0 -3.985486 0.301028 0.243909 4 8 0 -1.547005 0.613700 -0.124365 5 8 0 -2.725624 -0.988321 -1.607129 6 8 0 -5.784955 -0.560989 1.699786 7 8 0 -3.627542 -1.925987 1.396705 8 8 0 3.024839 2.989081 1.745226 9 8 0 1.298678 3.879623 -0.221124 10 8 0 1.244544 0.460182 0.777911 11 8 0 -3.239971 1.580594 -1.885752 12 8 0 -5.390816 -1.827517 -0.516183 13 8 0 3.264362 0.301575 -1.616698 14 8 0 5.317850 -3.691457 -0.823474 15 7 0 3.434238 -0.384859 0.577672 16 7 0 4.279898 -1.684454 -1.160628 17 6 0 -0.427530 1.295328 -0.756798 18 6 0 2.604072 0.722612 1.084346 19 6 0 0.601759 1.642350 0.294516 20 6 0 2.944566 2.149840 0.595969 21 6 0 1.715826 2.523540 -0.285728 22 6 0 3.629989 -0.532340 -0.793605 23 6 0 4.733735 -2.737836 -0.335545 24 6 0 3.790222 -1.396814 1.447605 25 6 0 4.418020 -2.529267 1.060887 26 1 0 -3.458379 -1.224919 -2.195566 27 1 0 -5.388343 0.071382 2.315931 28 1 0 -3.519731 -2.802931 1.004795 29 1 0 3.810743 3.544195 1.664967 30 1 0 1.769953 4.374146 -0.904388 31 1 0 4.472822 -1.777341 -2.148168 32 1 0 -0.782386 2.218350 -1.222516 33 1 0 0.013278 0.629190 -1.505641 34 1 0 2.750707 0.716343 2.168527 35 1 0 0.117702 2.179390 1.121224 36 1 0 3.866705 2.177465 0.015058 37 1 0 1.932010 2.220912 -1.311455 38 1 0 3.539109 -1.215119 2.482530 39 1 0 4.697926 -3.285485 1.775914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2797310 0.0890294 0.0772737 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2777.0327776549 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.43504103 A.U. after 14 cycles Convg = 0.8364D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006240957 RMS 0.001521281 Step number 13 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.53D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00091 0.00240 0.00468 0.00664 0.01329 Eigenvalues --- 0.01408 0.02095 0.02405 0.02476 0.02594 Eigenvalues --- 0.02663 0.02669 0.02725 0.02786 0.02808 Eigenvalues --- 0.02866 0.03137 0.03695 0.04106 0.04628 Eigenvalues --- 0.05092 0.05260 0.05332 0.05387 0.05415 Eigenvalues --- 0.05474 0.05476 0.05536 0.05706 0.05853 Eigenvalues --- 0.05970 0.06132 0.06351 0.06713 0.07613 Eigenvalues --- 0.08673 0.10356 0.11646 0.13271 0.13759 Eigenvalues --- 0.13834 0.14203 0.14547 0.14731 0.15102 Eigenvalues --- 0.15788 0.15982 0.16000 0.16003 0.16006 Eigenvalues --- 0.16038 0.16145 0.16260 0.16415 0.17392 Eigenvalues --- 0.18605 0.19613 0.20879 0.21395 0.21557 Eigenvalues --- 0.21953 0.22099 0.22233 0.22473 0.23426 Eigenvalues --- 0.23918 0.24494 0.24997 0.25398 0.25617 Eigenvalues --- 0.26285 0.27519 0.27810 0.28199 0.33586 Eigenvalues --- 0.33898 0.34187 0.34297 0.34370 0.34888 Eigenvalues --- 0.37130 0.38585 0.39125 0.41218 0.42976 Eigenvalues --- 0.45448 0.48544 0.49333 0.50238 0.51134 Eigenvalues --- 0.51376 0.52001 0.53891 0.56471 0.56826 Eigenvalues --- 0.61028 0.61756 0.64214 0.69298 0.77061 Eigenvalues --- 0.77196 0.83176 0.92545 0.93786 0.94030 Eigenvalues --- 0.95017 0.96548 0.98381 0.99926 1.00222 Eigenvalues --- 1.043451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.65102 -0.65102 Cosine: 0.992 > 0.970 Length: 1.028 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.20638932 RMS(Int)= 0.02173332 Iteration 2 RMS(Cart)= 0.02750568 RMS(Int)= 0.00112861 Iteration 3 RMS(Cart)= 0.00123488 RMS(Int)= 0.00006145 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00006141 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10697 -0.00075 0.00079 -0.00543 -0.00464 3.10233 R2 3.00386 0.00393 -0.00314 -0.00272 -0.00586 2.99800 R3 3.05104 -0.00108 -0.00341 -0.00888 -0.01229 3.03875 R4 2.78244 0.00081 -0.00007 -0.00048 -0.00055 2.78189 R5 3.09232 -0.00117 0.00043 -0.00560 -0.00518 3.08714 R6 3.03027 -0.00234 -0.00526 -0.01150 -0.01676 3.01351 R7 3.04856 -0.00032 -0.00401 -0.00909 -0.01310 3.03546 R8 2.78013 0.00305 0.00091 0.00233 0.00324 2.78337 R9 2.75006 -0.00014 0.00022 -0.00393 -0.00371 2.74635 R10 1.83134 0.00517 -0.00027 0.00336 0.00309 1.83443 R11 1.82906 0.00410 -0.00120 0.00118 -0.00003 1.82904 R12 1.82654 0.00500 -0.00105 0.00259 0.00154 1.82808 R13 2.69348 -0.00217 -0.00104 -0.00704 -0.00808 2.68540 R14 1.82458 0.00063 -0.00077 0.00118 0.00041 1.82499 R15 2.68391 -0.00468 -0.00037 -0.00875 -0.00912 2.67479 R16 1.82581 0.00228 0.00006 0.00408 0.00414 1.82995 R17 2.67987 -0.00193 -0.00035 -0.00449 -0.00482 2.67505 R18 2.70195 0.00097 -0.00081 0.00121 0.00041 2.70237 R19 2.31950 -0.00476 0.00042 -0.00493 -0.00451 2.31499 R20 2.30566 -0.00096 0.00022 -0.00110 -0.00088 2.30479 R21 2.78527 -0.00246 0.00029 -0.00621 -0.00592 2.77935 R22 2.63240 0.00500 -0.00065 0.00769 0.00705 2.63945 R23 2.60999 0.00261 -0.00008 0.00272 0.00264 2.61263 R24 2.59413 0.00504 -0.00053 0.00557 0.00505 2.59918 R25 2.67003 0.00132 -0.00118 -0.00221 -0.00339 2.66664 R26 1.90954 0.00316 -0.00041 0.00258 0.00216 1.91171 R27 2.85663 -0.00009 -0.00003 -0.00055 -0.00058 2.85605 R28 2.06559 0.00017 -0.00114 -0.00024 -0.00138 2.06421 R29 2.06907 -0.00024 0.00030 -0.00031 -0.00001 2.06906 R30 2.92232 0.00136 -0.00130 0.00653 0.00523 2.92755 R31 2.06749 0.00051 -0.00014 0.00180 0.00166 2.06916 R32 2.89956 0.00037 -0.00377 -0.00094 -0.00471 2.89485 R33 2.07541 0.00031 0.00051 0.00145 0.00196 2.07737 R34 2.94388 -0.00199 0.00561 -0.00188 0.00370 2.94758 R35 2.06020 0.00157 0.00036 0.00434 0.00470 2.06490 R36 2.06183 0.00171 -0.00048 0.00322 0.00275 2.06457 R37 2.73404 0.00525 -0.00093 0.00592 0.00497 2.73901 R38 2.55367 -0.00103 -0.00006 -0.00243 -0.00251 2.55117 R39 2.04155 0.00284 -0.00064 0.00245 0.00181 2.04336 R40 2.03659 0.00276 -0.00045 0.00257 0.00212 2.03872 A1 1.75350 -0.00052 -0.00374 -0.00295 -0.00663 1.74687 A2 1.83104 -0.00341 -0.00439 -0.01847 -0.02282 1.80822 A3 1.96452 0.00205 0.00700 0.01278 0.01976 1.98427 A4 1.77099 0.00184 0.00239 0.01227 0.01462 1.78561 A5 2.06220 -0.00018 -0.00196 0.00001 -0.00194 2.06026 A6 2.04399 -0.00023 -0.00046 -0.00560 -0.00602 2.03797 A7 1.73379 0.00198 0.00026 0.01220 0.01255 1.74634 A8 1.78773 0.00080 0.00936 0.01028 0.01973 1.80746 A9 2.05499 -0.00346 -0.00274 -0.01827 -0.02101 2.03397 A10 1.85197 -0.00304 -0.00325 -0.01451 -0.01782 1.83415 A11 1.99319 0.00227 0.00338 0.01230 0.01568 2.00887 A12 2.00830 0.00128 -0.00594 -0.00108 -0.00696 2.00134 A13 2.17414 0.00409 -0.01679 0.00093 -0.01586 2.15828 A14 2.04525 0.00624 -0.00050 0.02544 0.02494 2.07019 A15 1.96833 -0.00233 -0.00180 -0.01497 -0.01677 1.95155 A16 1.97757 0.00017 0.00306 0.00345 0.00651 1.98408 A17 1.91887 0.00038 -0.00238 0.00162 -0.00076 1.91812 A18 1.89372 0.00061 0.00280 0.00466 0.00746 1.90118 A19 1.88943 -0.00010 0.00157 0.00208 0.00365 1.89308 A20 1.92947 -0.00000 0.00243 -0.00200 0.00013 1.92961 A21 2.09105 -0.00158 -0.00079 -0.00420 -0.00502 2.08603 A22 2.07052 0.00117 -0.00004 0.00533 0.00527 2.07579 A23 2.10162 0.00049 -0.00019 0.00130 0.00111 2.10273 A24 2.24164 0.00079 -0.00072 0.00187 0.00115 2.24280 A25 2.01399 -0.00071 0.00062 -0.00195 -0.00135 2.01264 A26 2.02733 -0.00007 0.00006 0.00033 0.00036 2.02769 A27 1.90612 -0.00143 -0.00046 -0.00488 -0.00535 1.90077 A28 1.90810 0.00011 0.00225 0.00322 0.00548 1.91358 A29 1.89860 0.00064 -0.00147 0.00173 0.00023 1.89883 A30 1.90024 0.00106 0.00062 0.00555 0.00617 1.90641 A31 1.91898 0.00027 -0.00145 -0.00110 -0.00256 1.91643 A32 1.93163 -0.00066 0.00053 -0.00456 -0.00402 1.92761 A33 1.90354 0.00066 0.00255 0.00681 0.00943 1.91297 A34 1.88981 -0.00008 -0.00085 -0.00269 -0.00369 1.88612 A35 1.91937 0.00013 -0.00085 -0.00020 -0.00101 1.91836 A36 2.04980 -0.00125 -0.00115 -0.00540 -0.00647 2.04333 A37 1.83471 0.00012 -0.00070 -0.00010 -0.00083 1.83388 A38 1.86370 0.00048 0.00091 0.00171 0.00262 1.86632 A39 1.92989 -0.00104 0.00197 -0.00780 -0.00573 1.92416 A40 1.85070 -0.00029 0.00096 -0.00592 -0.00508 1.84563 A41 1.92618 0.00013 -0.00079 0.00007 -0.00072 1.92546 A42 1.94252 0.00174 -0.00032 0.01354 0.01326 1.95578 A43 1.91310 -0.00016 -0.00085 0.00152 0.00063 1.91373 A44 1.90059 -0.00037 -0.00097 -0.00152 -0.00250 1.89808 A45 1.87673 -0.00073 -0.00753 -0.01429 -0.02176 1.85496 A46 1.93856 0.00013 0.00654 0.00668 0.01321 1.95177 A47 1.94666 0.00031 -0.00061 -0.00107 -0.00196 1.94471 A48 1.79925 0.00025 -0.00004 0.00005 -0.00009 1.79916 A49 1.95832 -0.00035 -0.00018 0.00056 0.00036 1.95868 A50 1.93853 0.00034 0.00176 0.00761 0.00937 1.94789 A51 1.89430 0.00089 -0.01497 0.00237 -0.01250 1.88180 A52 2.02080 -0.00110 0.01191 -0.00295 0.00896 2.02975 A53 1.94528 0.00035 0.00073 0.00533 0.00578 1.95106 A54 1.79353 0.00005 0.00040 -0.00206 -0.00173 1.79180 A55 1.91780 -0.00036 -0.00021 -0.00402 -0.00423 1.91358 A56 1.88521 0.00015 0.00188 0.00046 0.00227 1.88749 A57 2.14878 -0.00048 0.00061 0.00160 0.00210 2.15088 A58 2.13169 0.00225 -0.00113 0.00183 0.00059 2.13228 A59 2.00267 -0.00177 0.00049 -0.00360 -0.00318 1.99950 A60 2.09780 0.00071 -0.00020 0.00213 0.00193 2.09973 A61 2.21822 -0.00006 -0.00038 -0.00189 -0.00227 2.21595 A62 1.96715 -0.00065 0.00059 -0.00025 0.00034 1.96749 A63 2.15736 0.00040 -0.00064 -0.00061 -0.00125 2.15611 A64 2.00452 -0.00086 -0.00045 -0.00428 -0.00473 1.99979 A65 2.12124 0.00045 0.00109 0.00492 0.00601 2.12725 A66 2.09255 0.00074 0.00008 0.00135 0.00141 2.09396 A67 2.07435 -0.00090 -0.00007 -0.00393 -0.00399 2.07036 A68 2.11627 0.00016 -0.00002 0.00261 0.00259 2.11886 D1 -1.88542 -0.00027 -0.13996 -0.09445 -0.23446 -2.11988 D2 -0.05319 0.00063 -0.13981 -0.08716 -0.22684 -0.28003 D3 2.18801 -0.00082 -0.13894 -0.09943 -0.23843 1.94958 D4 -2.73273 -0.00205 0.09819 0.05908 0.15725 -2.57548 D5 1.67026 0.00121 0.10320 0.07615 0.17939 1.84965 D6 -0.58988 0.00006 0.10313 0.07306 0.17617 -0.41371 D7 1.36265 -0.00043 0.03398 0.01464 0.04875 1.41140 D8 -3.10132 -0.00134 0.02955 0.01037 0.03987 -3.06145 D9 -0.82975 -0.00019 0.02865 0.01680 0.04539 -0.78436 D10 -3.01805 -0.00092 0.01242 0.02069 0.03326 -2.98479 D11 1.36416 0.00151 0.01346 0.02990 0.04325 1.40741 D12 -0.85781 0.00150 0.01536 0.03518 0.05049 -0.80732 D13 -0.72165 -0.00073 0.02045 0.01136 0.03192 -0.68973 D14 1.12727 0.00004 0.02975 0.02293 0.05268 1.17995 D15 -2.92488 0.00093 0.02182 0.01880 0.04051 -2.88438 D16 -2.23216 0.00169 0.11404 0.09361 0.20759 -2.02456 D17 2.24135 0.00018 0.11141 0.08111 0.19267 2.43401 D18 0.01932 -0.00128 0.11393 0.07740 0.19124 0.21057 D19 2.88106 0.00030 -0.03290 -0.01830 -0.05121 2.82985 D20 0.80359 -0.00020 -0.03471 -0.02405 -0.05875 0.74484 D21 -1.30756 0.00016 -0.03583 -0.02150 -0.05732 -1.36488 D22 2.35791 0.00110 0.13845 0.17446 0.31311 2.67102 D23 -1.96879 0.00106 0.13762 0.17007 0.30755 -1.66124 D24 0.20392 0.00183 0.14428 0.18417 0.32838 0.53230 D25 -2.70500 -0.00014 -0.19462 -0.09767 -0.29244 -2.99744 D26 1.57318 -0.00015 -0.19213 -0.09496 -0.28691 1.28627 D27 -0.59066 0.00022 -0.20455 -0.09775 -0.30233 -0.89299 D28 -2.38503 0.00048 0.00339 -0.03524 -0.03182 -2.41686 D29 -0.13564 -0.00070 0.00311 -0.03922 -0.03606 -0.17170 D30 1.89473 -0.00010 0.00325 -0.03882 -0.03557 1.85916 D31 2.53885 0.00177 -0.00304 0.04716 0.04414 2.58299 D32 0.43104 0.00043 -0.00433 0.03879 0.03444 0.46548 D33 -1.62464 0.00096 -0.00332 0.04394 0.04066 -1.58398 D34 1.24824 -0.00015 -0.00175 -0.01212 -0.01393 1.23431 D35 -0.90899 0.00035 -0.00189 -0.01017 -0.01200 -0.92099 D36 -2.97743 0.00038 -0.00186 -0.00908 -0.01093 -2.98835 D37 -1.68082 -0.00062 0.00380 -0.02503 -0.02130 -1.70212 D38 2.44513 -0.00012 0.00366 -0.02308 -0.01937 2.42577 D39 0.37669 -0.00008 0.00369 -0.02199 -0.01829 0.35840 D40 0.14300 0.00009 0.00541 0.00210 0.00754 0.15054 D41 -3.00906 -0.00043 -0.00023 -0.01612 -0.01633 -3.02539 D42 3.06823 0.00064 -0.00022 0.01573 0.01552 3.08375 D43 -0.08383 0.00012 -0.00586 -0.00250 -0.00836 -0.09219 D44 3.00803 0.00013 -0.00220 0.00997 0.00780 3.01582 D45 -0.14595 0.00016 -0.00184 0.01280 0.01097 -0.13498 D46 0.08029 -0.00008 0.00345 -0.00234 0.00112 0.08141 D47 -3.07368 -0.00005 0.00381 0.00049 0.00430 -3.06939 D48 -3.11882 -0.00045 -0.00154 -0.01001 -0.01153 -3.13034 D49 0.03313 0.00008 0.00404 0.00801 0.01205 0.04518 D50 0.04656 -0.00088 0.00086 -0.02360 -0.02272 0.02384 D51 -3.08468 -0.00035 0.00644 -0.00557 0.00086 -3.08382 D52 -3.12164 -0.00023 0.00154 -0.00955 -0.00803 -3.12967 D53 0.02454 -0.00031 0.00044 -0.00786 -0.00743 0.01711 D54 -0.00398 0.00019 -0.00087 0.00409 0.00323 -0.00076 D55 -3.14099 0.00012 -0.00196 0.00578 0.00383 -3.13717 D56 1.21976 -0.00011 -0.00430 0.04304 0.03879 1.25855 D57 -3.01119 -0.00003 -0.00206 0.03921 0.03710 -2.97408 D58 -0.90764 0.00051 -0.00404 0.04703 0.04301 -0.86463 D59 -2.98107 -0.00019 -0.00148 0.04735 0.04592 -2.93516 D60 -0.92884 -0.00012 0.00076 0.04353 0.04423 -0.88461 D61 1.17471 0.00042 -0.00123 0.05135 0.05013 1.22485 D62 -0.86221 -0.00017 -0.00133 0.04457 0.04328 -0.81893 D63 1.19002 -0.00010 0.00091 0.04075 0.04159 1.23161 D64 -2.98961 0.00044 -0.00108 0.04857 0.04749 -2.94212 D65 1.84218 0.00042 0.00455 0.02455 0.02906 1.87124 D66 -0.20720 0.00046 0.00037 0.02304 0.02337 -0.18383 D67 -2.29417 0.00008 -0.00162 0.01368 0.01208 -2.28208 D68 -2.27684 0.00030 0.00642 0.02744 0.03384 -2.24300 D69 1.95696 0.00034 0.00223 0.02593 0.02815 1.98511 D70 -0.13000 -0.00004 0.00025 0.01657 0.01686 -0.11314 D71 -0.22394 0.00005 0.00550 0.02526 0.03076 -0.19318 D72 -2.27333 0.00009 0.00131 0.02376 0.02508 -2.24825 D73 1.92289 -0.00029 -0.00067 0.01440 0.01379 1.93668 D74 -2.68599 0.00069 -0.00171 -0.01854 -0.02020 -2.70619 D75 -0.53723 -0.00013 0.00504 -0.02194 -0.01681 -0.55404 D76 1.46602 -0.00008 0.00730 -0.02412 -0.01684 1.44918 D77 1.49757 0.00115 -0.00451 -0.01303 -0.01752 1.48006 D78 -2.63686 0.00033 0.00224 -0.01642 -0.01413 -2.65098 D79 -0.63361 0.00038 0.00450 -0.01860 -0.01415 -0.64775 D80 -0.61333 0.00050 -0.00261 -0.02249 -0.02509 -0.63842 D81 1.53543 -0.00033 0.00413 -0.02589 -0.02170 1.51373 D82 -2.74451 -0.00028 0.00640 -0.02806 -0.02172 -2.76623 D83 0.49667 0.00102 -0.00877 0.01341 0.00465 0.50132 D84 -1.56498 0.00047 0.00309 0.01340 0.01654 -1.54845 D85 2.69144 0.00080 0.00236 0.01872 0.02119 2.71264 D86 2.50196 0.00037 -0.01464 -0.00018 -0.01489 2.48708 D87 0.44031 -0.00018 -0.00278 -0.00019 -0.00300 0.43731 D88 -1.58645 0.00014 -0.00350 0.00513 0.00166 -1.58479 D89 -1.68064 0.00027 -0.01401 0.00428 -0.00983 -1.69047 D90 2.54090 -0.00028 -0.00215 0.00427 0.00205 2.54295 D91 0.51414 0.00004 -0.00287 0.00959 0.00671 0.52085 D92 3.11343 0.00014 -0.00442 0.00387 -0.00056 3.11287 D93 -0.02101 -0.00002 -0.00334 -0.00009 -0.00343 -0.02444 D94 -0.03313 0.00023 -0.00323 0.00205 -0.00119 -0.03432 D95 3.11562 0.00007 -0.00216 -0.00191 -0.00407 3.11155 D96 -0.01654 -0.00006 0.00143 0.00253 0.00397 -0.01257 D97 3.11772 0.00010 0.00033 0.00656 0.00690 3.12461 D98 3.13823 -0.00009 0.00106 -0.00042 0.00064 3.13888 D99 -0.01069 0.00007 -0.00004 0.00361 0.00357 -0.00712 Item Value Threshold Converged? Maximum Force 0.006241 0.002500 NO RMS Force 0.001521 0.001667 YES Maximum Displacement 0.985919 0.010000 NO RMS Displacement 0.220419 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.887374 0.000000 3 O 1.641682 1.633643 0.000000 4 O 1.586471 3.806101 2.474760 0.000000 5 O 1.608038 2.960514 2.553958 2.488034 0.000000 6 O 4.066343 1.594683 2.474215 4.808083 4.489313 7 O 3.484096 1.606296 2.545487 3.862900 3.141480 8 O 6.941626 8.868363 7.490304 5.456664 7.828344 9 O 5.393943 7.772376 6.187377 4.291943 6.559341 10 O 4.504503 6.420683 5.257040 2.948434 4.947223 11 O 1.472111 3.856542 2.608504 2.622981 2.623949 12 O 3.371078 1.472896 2.643549 4.641976 3.025569 13 O 6.327882 8.783372 7.592855 5.128032 6.484541 14 O 9.416460 11.133250 10.453494 8.259943 8.920092 15 N 6.648348 8.563503 7.524361 5.177342 6.785836 16 N 7.673253 9.738575 8.820844 6.460151 7.443569 17 C 2.614825 5.207758 3.784961 1.453307 3.477254 18 C 5.886605 7.799369 6.622896 4.330625 6.337824 19 C 3.883260 6.099547 4.693050 2.412401 4.737765 20 C 6.272520 8.459558 7.087008 4.799944 6.994026 21 C 5.088255 7.516592 6.034903 3.781076 5.972210 22 C 6.729311 8.916553 7.853336 5.420883 6.746491 23 C 8.479541 10.245526 9.479239 7.234046 8.125428 24 C 7.438935 9.005569 8.152253 5.975717 7.410641 25 C 8.294961 9.812621 9.080532 6.932134 8.044578 26 H 2.165253 2.986306 2.906429 3.364770 0.970740 27 H 4.150692 2.172461 2.514029 4.611892 4.799338 28 H 3.767219 2.138654 3.160992 4.228427 2.990088 29 H 7.671268 9.694018 8.263870 6.240380 8.612686 30 H 6.199756 8.670961 7.074214 5.162467 7.332524 31 H 7.996736 10.189265 9.264944 6.908580 7.704951 32 H 2.747496 5.468311 3.926203 2.091039 3.894441 33 H 3.001195 5.659060 4.400786 2.082366 3.397071 34 H 6.432435 8.032344 6.932463 4.846730 6.916841 35 H 3.994207 5.866979 4.436253 2.578018 5.060227 36 H 7.069283 9.386660 8.014031 5.652096 7.700042 37 H 5.174555 7.811325 6.358159 4.023660 5.895826 38 H 7.538160 8.856480 8.044688 6.031020 7.603986 39 H 9.036926 10.317875 9.706290 7.689443 8.713272 6 7 8 9 10 6 O 0.000000 7 O 2.541029 0.000000 8 O 9.333424 8.582936 0.000000 9 O 8.316803 7.967077 2.790516 0.000000 10 O 7.272669 5.927670 3.233295 3.551157 0.000000 11 O 4.851872 4.794181 7.366959 5.318538 5.320172 12 O 2.589429 2.593168 9.979643 8.659222 7.383824 13 O 9.888582 8.415551 4.296875 4.337540 3.128762 14 O 12.331544 10.188584 7.464535 8.606207 6.049720 15 N 9.496417 7.865519 3.556574 4.841006 2.358851 16 N 10.910897 9.031039 5.606804 6.399344 4.201397 17 C 6.175996 5.301981 4.589442 3.138463 2.413515 18 C 8.574801 7.248838 2.377770 3.655773 1.415577 19 C 6.860304 5.966854 3.124370 2.382689 1.430031 20 C 9.153216 8.165600 1.421054 2.528351 2.400843 21 C 8.255932 7.476448 2.469958 1.415437 2.362350 22 C 10.003591 8.332581 4.355401 5.036611 3.020432 23 C 11.383602 9.342285 6.279443 7.467990 4.878542 24 C 9.901530 8.087006 4.414912 6.072539 3.240539 25 C 10.809350 8.804224 5.679409 7.246683 4.388440 26 H 4.533865 3.430947 8.743203 7.323142 5.902854 27 H 0.967884 2.812655 8.693093 7.812783 6.863441 28 H 3.294314 0.967379 9.073275 8.460538 6.214981 29 H 10.133811 9.482680 0.965742 2.960724 4.105719 30 H 9.232648 8.897218 3.067969 0.968368 4.276435 31 H 11.435314 9.564690 6.290014 6.788844 4.904496 32 H 6.333345 5.855084 4.897445 2.828116 3.342240 33 H 6.816114 5.645170 5.036224 3.736447 2.573764 34 H 8.656083 7.372611 2.300080 4.210661 2.063651 35 H 6.386858 5.789095 3.061400 2.453912 2.084534 36 H 10.154350 9.087914 2.085120 3.107114 3.221613 37 H 8.708296 7.806616 3.347565 2.084466 2.800133 38 H 9.607042 7.876708 4.248461 6.180971 3.330803 39 H 11.267792 9.187063 6.441945 8.183561 5.216477 11 12 13 14 15 11 O 0.000000 12 O 4.012412 0.000000 13 O 6.671931 9.400076 0.000000 14 O 10.193401 11.688809 4.559655 0.000000 15 N 7.397457 9.437094 2.308083 4.056061 0.000000 16 N 8.296432 10.339408 2.277456 2.283804 2.332347 17 C 3.021303 5.928999 3.984048 7.691323 4.454629 18 C 6.599533 8.794251 2.809795 5.520484 1.470769 19 C 4.406668 7.042838 3.567233 7.242384 3.507749 20 C 6.674765 9.431561 2.896234 6.449443 2.576283 21 C 5.276654 8.383401 3.040109 7.222479 3.498417 22 C 7.303226 9.609996 1.225042 3.583964 1.396737 23 C 9.269588 10.892297 3.609827 1.219640 2.839897 24 C 8.360532 9.920497 3.546387 3.572090 1.382542 25 C 9.228224 10.617530 4.064225 2.390468 2.407542 26 H 2.790891 2.574653 7.281213 9.662599 7.707071 27 H 4.978546 3.413830 9.627884 12.148096 9.108034 28 H 5.058680 2.596498 8.465730 9.954357 7.991825 29 H 7.963030 10.781119 4.671170 7.915346 4.195157 30 H 5.987886 9.500603 4.449370 8.804204 5.205193 31 H 8.492782 10.673211 2.463427 2.477121 3.236518 32 H 2.608983 6.099599 4.537102 8.564954 5.295500 33 H 3.369875 6.195792 3.359073 6.968885 4.176319 34 H 7.254998 9.146898 3.842430 5.912429 2.049312 35 H 4.556959 6.962438 4.591274 8.094995 4.217850 36 H 7.376518 10.283676 2.547118 6.076670 2.651913 37 H 5.223585 8.516762 2.387769 6.860802 3.571487 38 H 8.546024 9.889511 4.381379 4.501028 2.079492 39 H 10.058862 11.146296 5.142782 2.699867 3.385056 16 17 18 19 20 16 N 0.000000 17 C 5.664269 0.000000 18 C 3.692774 3.599736 0.000000 19 C 5.201998 1.511356 2.338924 0.000000 20 C 4.414126 3.741524 1.549191 2.413961 0.000000 21 C 5.025753 2.523851 2.434544 1.531891 1.559792 22 C 1.375427 4.506428 2.477594 3.904927 3.091006 23 C 1.411127 6.638431 4.303402 6.086381 5.275236 24 C 2.672744 5.510123 2.458071 4.571957 3.738746 25 C 2.381723 6.492457 3.723224 5.730145 4.916827 26 H 8.236151 4.299705 7.287629 5.633422 7.898187 27 H 10.686180 5.932287 8.096753 6.429992 8.635015 28 H 8.927386 5.607690 7.538645 6.369268 8.532886 29 H 6.050228 5.264473 3.189137 3.875342 1.960220 30 H 6.574983 3.913068 4.166315 3.228329 2.810938 31 H 1.011631 6.034962 4.492995 5.749601 5.019845 32 H 6.447706 1.092333 4.364105 2.136545 4.149037 33 H 4.960175 1.094900 3.674392 2.145751 3.940306 34 H 4.380440 4.344102 1.094950 2.980595 2.141723 35 H 6.136445 2.147082 2.861194 1.099297 2.859955 36 H 4.036305 4.473992 2.207833 3.324963 1.092700 37 H 4.590432 2.608944 2.909382 2.159938 2.165168 38 H 3.751288 5.724892 2.566449 4.651974 3.897213 39 H 3.370789 7.382224 4.578369 6.603236 5.824763 21 22 23 24 25 21 C 0.000000 22 C 3.658159 0.000000 23 C 6.083124 2.509921 0.000000 24 C 4.774711 2.412706 2.424592 0.000000 25 C 5.899506 2.839464 1.449422 1.350019 0.000000 26 H 6.810492 7.592934 8.928324 8.333498 8.914295 27 H 7.810290 9.716781 11.146993 9.505310 10.488161 28 H 7.856775 8.353626 9.196807 8.165427 8.751131 29 H 2.919948 4.837979 6.772708 5.077833 6.267647 30 H 1.951787 5.253809 7.707672 6.481931 7.595719 31 H 5.460672 2.026120 2.067419 3.684290 3.298905 32 H 2.684919 5.252404 7.522604 6.442212 7.444580 33 H 2.853669 3.936518 5.999395 5.249992 6.058214 34 H 3.214696 3.332697 4.704284 2.462435 3.811496 35 H 2.153573 4.838292 6.910636 5.128457 6.376334 36 H 2.209555 2.825573 4.978798 3.841090 4.833251 37 H 1.092524 3.300891 5.806198 4.936013 5.886127 38 H 5.000945 3.351483 3.423838 1.081299 2.129272 39 H 6.862635 3.918104 2.182401 2.122305 1.078842 26 27 28 29 30 26 H 0.000000 27 H 5.015447 0.000000 28 H 3.158427 3.710545 0.000000 29 H 9.505261 9.483820 9.980968 0.000000 30 H 8.064631 8.741883 9.364247 2.941151 0.000000 31 H 8.426745 11.267973 9.405236 6.654356 6.874716 32 H 4.565093 6.098426 6.214321 5.432126 3.521529 33 H 4.186726 6.681511 5.771601 5.682590 4.354217 34 H 7.884220 8.093802 7.730079 3.169563 4.755666 35 H 5.939355 5.834326 6.340599 3.834085 3.403694 36 H 8.578725 9.670418 9.391130 2.195349 3.066314 37 H 6.676548 8.365907 8.076207 3.669948 2.287161 38 H 8.550567 9.136732 8.041974 4.975444 6.668963 39 H 9.572390 10.940579 9.109411 7.038955 8.562129 31 32 33 34 35 31 H 0.000000 32 H 6.727568 0.000000 33 H 5.213828 1.796525 0.000000 34 H 5.275606 5.109608 4.573014 0.000000 35 H 6.753506 2.536216 3.048761 3.143418 0.000000 36 H 4.527026 4.820992 4.468440 2.843110 3.900483 37 H 4.843690 2.709415 2.543124 3.880115 3.034650 38 H 4.762431 6.663147 5.654814 2.106025 4.985086 39 H 4.210833 8.368983 6.987625 4.470468 7.160327 36 37 38 39 36 H 0.000000 37 H 2.362455 0.000000 38 H 4.200431 5.377801 0.000000 39 H 5.783649 6.916784 2.483260 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.880551 0.238091 -0.987677 2 15 0 -4.989779 -0.926090 0.603789 3 8 0 -3.941765 0.280197 0.264189 4 8 0 -1.513667 0.400119 -0.198839 5 8 0 -2.852194 -1.313940 -1.407416 6 8 0 -5.877824 -0.216809 1.722408 7 8 0 -4.090478 -1.993699 1.398556 8 8 0 2.884761 2.997205 1.720576 9 8 0 1.128797 3.780587 -0.301770 10 8 0 1.297016 0.375322 0.691503 11 8 0 -3.183905 1.207599 -2.053108 12 8 0 -5.743677 -1.482291 -0.532743 13 8 0 3.415886 0.335092 -1.610219 14 8 0 5.776946 -3.452659 -0.678130 15 7 0 3.551680 -0.312061 0.601115 16 7 0 4.580679 -1.550519 -1.086257 17 6 0 -0.417361 1.103626 -0.843273 18 6 0 2.618350 0.730118 1.054896 19 6 0 0.584813 1.517860 0.209463 20 6 0 2.880767 2.175013 0.561534 21 6 0 1.649816 2.465466 -0.351344 22 6 0 3.808850 -0.458659 -0.763893 23 6 0 5.092068 -2.548564 -0.229714 24 6 0 3.964160 -1.278041 1.500096 25 6 0 4.702968 -2.353254 1.152776 26 1 0 -3.608013 -1.549601 -1.969144 27 1 0 -5.366652 0.331350 2.334799 28 1 0 -4.032038 -2.816326 0.892896 29 1 0 3.436400 3.772012 1.553163 30 1 0 1.737090 4.369411 -0.771880 31 1 0 4.817706 -1.638699 -2.065767 32 1 0 -0.798661 1.994542 -1.347328 33 1 0 0.058490 0.430620 -1.563991 34 1 0 2.714452 0.743150 2.145543 35 1 0 0.064867 2.020795 1.037210 36 1 0 3.819934 2.259029 0.009356 37 1 0 1.905051 2.168598 -1.371311 38 1 0 3.654794 -1.103427 2.521374 39 1 0 5.019268 -3.078577 1.886098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3015850 0.0826313 0.0737617 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2764.5680573513 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.43637406 A.U. after 13 cycles Convg = 0.9775D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005157649 RMS 0.001382830 Step number 14 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.76D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00249 0.00455 0.00575 0.01231 Eigenvalues --- 0.01400 0.02079 0.02406 0.02479 0.02595 Eigenvalues --- 0.02659 0.02668 0.02751 0.02791 0.02815 Eigenvalues --- 0.02845 0.03120 0.03655 0.04094 0.04570 Eigenvalues --- 0.05071 0.05204 0.05329 0.05383 0.05418 Eigenvalues --- 0.05467 0.05468 0.05533 0.05830 0.05929 Eigenvalues --- 0.06072 0.06280 0.06754 0.06873 0.07720 Eigenvalues --- 0.08642 0.09995 0.11608 0.12895 0.13777 Eigenvalues --- 0.13825 0.14241 0.14602 0.14725 0.15218 Eigenvalues --- 0.15579 0.15923 0.16001 0.16001 0.16006 Eigenvalues --- 0.16050 0.16139 0.16336 0.16604 0.17473 Eigenvalues --- 0.18599 0.19494 0.19982 0.20902 0.21632 Eigenvalues --- 0.21917 0.22060 0.22162 0.22412 0.23471 Eigenvalues --- 0.23901 0.24500 0.24993 0.25413 0.25594 Eigenvalues --- 0.26275 0.27517 0.27616 0.28182 0.33586 Eigenvalues --- 0.33915 0.34166 0.34300 0.34338 0.34878 Eigenvalues --- 0.37129 0.38462 0.39000 0.41383 0.43027 Eigenvalues --- 0.45554 0.48544 0.49256 0.50342 0.51081 Eigenvalues --- 0.51399 0.51909 0.54030 0.55499 0.56827 Eigenvalues --- 0.61024 0.62060 0.63431 0.69599 0.77034 Eigenvalues --- 0.77210 0.79728 0.91902 0.93601 0.93898 Eigenvalues --- 0.95137 0.96750 0.98392 0.99872 1.00029 Eigenvalues --- 1.034541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.91081 0.08919 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.08923129 RMS(Int)= 0.00178026 Iteration 2 RMS(Cart)= 0.00595359 RMS(Int)= 0.00015722 Iteration 3 RMS(Cart)= 0.00000926 RMS(Int)= 0.00015719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015719 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10233 0.00207 0.00041 -0.00809 -0.00768 3.09465 R2 2.99800 0.00445 0.00052 -0.00029 0.00023 2.99822 R3 3.03875 0.00516 0.00110 -0.00879 -0.00769 3.03106 R4 2.78189 0.00116 0.00005 -0.00036 -0.00031 2.78157 R5 3.08714 0.00074 0.00046 -0.00827 -0.00781 3.07933 R6 3.01351 0.00212 0.00149 -0.01138 -0.00989 3.00362 R7 3.03546 0.00456 0.00117 -0.00816 -0.00700 3.02846 R8 2.78337 0.00234 -0.00029 0.00291 0.00262 2.78599 R9 2.74635 0.00024 0.00033 -0.00731 -0.00698 2.73937 R10 1.83443 0.00458 -0.00028 0.00660 0.00632 1.84076 R11 1.82904 0.00390 0.00000 0.00443 0.00443 1.83346 R12 1.82808 0.00385 -0.00014 0.00633 0.00620 1.83428 R13 2.68540 0.00039 0.00072 -0.01063 -0.00991 2.67549 R14 1.82499 0.00122 -0.00004 0.00262 0.00259 1.82757 R15 2.67479 -0.00124 0.00081 -0.01034 -0.00953 2.66526 R16 1.82995 0.00103 -0.00037 0.00352 0.00315 1.83310 R17 2.67505 -0.00107 0.00043 -0.00603 -0.00555 2.66951 R18 2.70237 0.00098 -0.00004 0.00406 0.00383 2.70620 R19 2.31499 -0.00271 0.00040 -0.00890 -0.00849 2.30650 R20 2.30479 -0.00033 0.00008 -0.00225 -0.00218 2.30261 R21 2.77935 -0.00248 0.00053 -0.00997 -0.00944 2.76991 R22 2.63945 0.00282 -0.00063 0.01430 0.01370 2.65315 R23 2.61263 0.00192 -0.00024 0.00478 0.00455 2.61717 R24 2.59918 0.00346 -0.00045 0.01065 0.01022 2.60940 R25 2.66664 0.00196 0.00030 -0.00128 -0.00098 2.66566 R26 1.91171 0.00219 -0.00019 0.00537 0.00517 1.91688 R27 2.85605 0.00029 0.00005 -0.00157 -0.00152 2.85453 R28 2.06421 0.00046 0.00012 0.00131 0.00143 2.06564 R29 2.06906 -0.00040 0.00000 -0.00094 -0.00094 2.06813 R30 2.92755 -0.00037 -0.00047 0.01284 0.01260 2.94014 R31 2.06916 0.00019 -0.00015 0.00283 0.00269 2.07184 R32 2.89485 0.00139 0.00042 0.00219 0.00246 2.89731 R33 2.07737 -0.00029 -0.00018 0.00136 0.00119 2.07856 R34 2.94758 -0.00309 -0.00033 -0.01015 -0.01043 2.93715 R35 2.06490 0.00065 -0.00042 0.00655 0.00613 2.07103 R36 2.06457 0.00175 -0.00024 0.00403 0.00378 2.06835 R37 2.73901 0.00384 -0.00044 0.01185 0.01137 2.75038 R38 2.55117 -0.00040 0.00022 -0.00397 -0.00377 2.54740 R39 2.04336 0.00217 -0.00016 0.00559 0.00543 2.04879 R40 2.03872 0.00196 -0.00019 0.00553 0.00534 2.04405 A1 1.74687 -0.00070 0.00059 -0.00204 -0.00144 1.74543 A2 1.80822 -0.00035 0.00204 -0.01193 -0.00989 1.79833 A3 1.98427 0.00115 -0.00176 0.01025 0.00848 1.99275 A4 1.78561 0.00088 -0.00130 0.00821 0.00691 1.79252 A5 2.06026 -0.00007 0.00017 -0.00058 -0.00041 2.05984 A6 2.03797 -0.00094 0.00054 -0.00504 -0.00450 2.03346 A7 1.74634 0.00097 -0.00112 0.01261 0.01151 1.75785 A8 1.80746 -0.00024 -0.00176 0.00510 0.00337 1.81084 A9 2.03397 -0.00267 0.00187 -0.02045 -0.01860 2.01538 A10 1.83415 -0.00280 0.00159 -0.01915 -0.01753 1.81662 A11 2.00887 0.00245 -0.00140 0.01362 0.01227 2.02114 A12 2.00134 0.00189 0.00062 0.00767 0.00831 2.00965 A13 2.15828 0.00288 0.00141 0.03505 0.03647 2.19475 A14 2.07019 0.00355 -0.00222 0.03250 0.03028 2.10047 A15 1.95155 -0.00300 0.00150 -0.02012 -0.01862 1.93293 A16 1.98408 0.00031 -0.00058 0.00222 0.00164 1.98572 A17 1.91812 0.00148 0.00007 0.00520 0.00526 1.92338 A18 1.90118 -0.00064 -0.00067 0.00525 0.00458 1.90576 A19 1.89308 0.00023 -0.00033 0.00595 0.00562 1.89871 A20 1.92961 -0.00142 -0.00001 -0.00842 -0.00972 1.91988 A21 2.08603 -0.00129 0.00045 -0.00499 -0.00472 2.08131 A22 2.07579 0.00073 -0.00047 0.00817 0.00756 2.08335 A23 2.10273 0.00062 -0.00010 0.00218 0.00203 2.10476 A24 2.24280 0.00063 -0.00010 0.00502 0.00486 2.24766 A25 2.01264 -0.00063 0.00012 -0.00475 -0.00474 2.00790 A26 2.02769 -0.00000 -0.00003 0.00001 -0.00013 2.02755 A27 1.90077 -0.00076 0.00048 -0.00526 -0.00478 1.89599 A28 1.91358 -0.00025 -0.00049 0.00114 0.00066 1.91424 A29 1.89883 0.00029 -0.00002 0.00168 0.00165 1.90049 A30 1.90641 0.00097 -0.00055 0.01074 0.01019 1.91659 A31 1.91643 0.00033 0.00023 -0.00088 -0.00065 1.91578 A32 1.92761 -0.00058 0.00036 -0.00747 -0.00711 1.92050 A33 1.91297 -0.00073 -0.00084 0.00784 0.00710 1.92007 A34 1.88612 0.00090 0.00033 -0.00679 -0.00685 1.87927 A35 1.91836 0.00043 0.00009 0.00298 0.00317 1.92153 A36 2.04333 -0.00103 0.00058 -0.00468 -0.00384 2.03949 A37 1.83388 0.00067 0.00007 0.00018 0.00018 1.83406 A38 1.86632 -0.00017 -0.00023 0.00102 0.00076 1.86709 A39 1.92416 -0.00054 0.00051 -0.01249 -0.01151 1.91266 A40 1.84563 0.00004 0.00045 -0.01487 -0.01507 1.83056 A41 1.92546 -0.00008 0.00006 0.00165 0.00181 1.92726 A42 1.95578 0.00065 -0.00118 0.02175 0.02082 1.97659 A43 1.91373 -0.00003 -0.00006 0.00222 0.00188 1.91561 A44 1.89808 -0.00003 0.00022 0.00139 0.00157 1.89966 A45 1.85496 -0.00067 0.00194 -0.01533 -0.01334 1.84162 A46 1.95177 0.00016 -0.00118 -0.00171 -0.00290 1.94888 A47 1.94471 0.00055 0.00017 0.00257 0.00269 1.94739 A48 1.79916 0.00049 0.00001 -0.00150 -0.00190 1.79726 A49 1.95868 -0.00032 -0.00003 0.00249 0.00259 1.96127 A50 1.94789 -0.00025 -0.00084 0.01186 0.01116 1.95905 A51 1.88180 0.00181 0.00111 0.02642 0.02781 1.90961 A52 2.02975 -0.00177 -0.00080 -0.01496 -0.01541 2.01434 A53 1.95106 -0.00009 -0.00052 0.00909 0.00837 1.95943 A54 1.79180 -0.00026 0.00015 -0.00895 -0.00945 1.78235 A55 1.91358 -0.00028 0.00038 -0.01007 -0.00973 1.90385 A56 1.88749 0.00063 -0.00020 -0.00306 -0.00324 1.88425 A57 2.15088 -0.00115 -0.00019 0.00200 0.00171 2.15259 A58 2.13228 0.00244 -0.00005 0.00441 0.00425 2.13653 A59 1.99950 -0.00127 0.00028 -0.00713 -0.00683 1.99267 A60 2.09973 0.00059 -0.00017 0.00402 0.00386 2.10359 A61 2.21595 0.00009 0.00020 -0.00196 -0.00175 2.21420 A62 1.96749 -0.00068 -0.00003 -0.00205 -0.00209 1.96540 A63 2.15611 0.00037 0.00011 0.00059 0.00071 2.15682 A64 1.99979 -0.00023 0.00042 -0.00747 -0.00705 1.99274 A65 2.12725 -0.00014 -0.00054 0.00690 0.00635 2.13360 A66 2.09396 0.00036 -0.00013 0.00221 0.00204 2.09600 A67 2.07036 -0.00044 0.00036 -0.00689 -0.00653 2.06382 A68 2.11886 0.00008 -0.00023 0.00472 0.00449 2.12335 D1 -2.11988 0.00200 0.02091 0.00919 0.03011 -2.08977 D2 -0.28003 0.00263 0.02023 0.01428 0.03452 -0.24551 D3 1.94958 0.00192 0.02127 0.00565 0.02690 1.97648 D4 -2.57548 -0.00101 -0.01403 -0.01374 -0.02776 -2.60324 D5 1.84965 -0.00067 -0.01600 -0.00265 -0.01865 1.83099 D6 -0.41371 -0.00012 -0.01571 -0.00261 -0.01833 -0.43204 D7 1.41140 0.00036 -0.00435 -0.01065 -0.01498 1.39642 D8 -3.06145 -0.00022 -0.00356 -0.01372 -0.01728 -3.07873 D9 -0.78436 -0.00024 -0.00405 -0.01115 -0.01521 -0.79957 D10 -2.98479 0.00116 -0.00297 0.02380 0.02088 -2.96391 D11 1.40741 0.00390 -0.00386 0.03884 0.03500 1.44241 D12 -0.80732 0.00344 -0.00450 0.03855 0.03400 -0.77333 D13 -0.68973 -0.00008 -0.00285 -0.00350 -0.00628 -0.69601 D14 1.17995 -0.00077 -0.00470 0.00105 -0.00367 1.17628 D15 -2.88438 0.00117 -0.00361 0.00533 0.00167 -2.88271 D16 -2.02456 0.00118 -0.01851 0.01867 0.00016 -2.02440 D17 2.43401 0.00110 -0.01718 0.00938 -0.00780 2.42621 D18 0.21057 -0.00119 -0.01706 0.00141 -0.01565 0.19492 D19 2.82985 0.00014 0.00457 0.00973 0.01430 2.84416 D20 0.74484 -0.00044 0.00524 -0.00084 0.00440 0.74924 D21 -1.36488 0.00025 0.00511 0.00657 0.01169 -1.35320 D22 2.67102 0.00144 -0.02793 0.15407 0.12629 2.79731 D23 -1.66124 0.00173 -0.02743 0.14309 0.11552 -1.54572 D24 0.53230 0.00195 -0.02929 0.15947 0.13018 0.66248 D25 -2.99744 0.00076 0.02608 0.09061 0.11625 -2.88120 D26 1.28627 0.00086 0.02559 0.09229 0.11817 1.40444 D27 -0.89299 0.00154 0.02696 0.10098 0.12811 -0.76488 D28 -2.41686 0.00023 0.00284 -0.06041 -0.05740 -2.47425 D29 -0.17170 -0.00094 0.00322 -0.06572 -0.06223 -0.23393 D30 1.85916 -0.00040 0.00317 -0.06673 -0.06347 1.79569 D31 2.58299 0.00107 -0.00394 0.09156 0.08769 2.67068 D32 0.46548 0.00057 -0.00307 0.08133 0.07803 0.54351 D33 -1.58398 0.00063 -0.00363 0.08722 0.08370 -1.50029 D34 1.23431 -0.00011 0.00124 -0.02342 -0.02231 1.21200 D35 -0.92099 0.00007 0.00107 -0.01726 -0.01608 -0.93707 D36 -2.98835 0.00040 0.00097 -0.01596 -0.01494 -3.00330 D37 -1.70212 -0.00054 0.00190 -0.05283 -0.05108 -1.75319 D38 2.42577 -0.00036 0.00173 -0.04667 -0.04484 2.38092 D39 0.35840 -0.00003 0.00163 -0.04536 -0.04370 0.31470 D40 0.15054 -0.00060 -0.00067 -0.00166 -0.00227 0.14827 D41 -3.02539 0.00008 0.00146 -0.02524 -0.02368 -3.04908 D42 3.08375 -0.00015 -0.00138 0.02890 0.02750 3.11125 D43 -0.09219 0.00052 0.00075 0.00533 0.00609 -0.08610 D44 3.01582 0.00002 -0.00070 0.02024 0.01964 3.03547 D45 -0.13498 -0.00003 -0.00098 0.02283 0.02193 -0.11304 D46 0.08141 -0.00018 -0.00010 -0.00860 -0.00871 0.07270 D47 -3.06939 -0.00023 -0.00038 -0.00600 -0.00642 -3.07581 D48 -3.13034 0.00022 0.00103 -0.01457 -0.01352 3.13932 D49 0.04518 -0.00037 -0.00107 0.00877 0.00772 0.05291 D50 0.02384 -0.00009 0.00203 -0.04216 -0.04009 -0.01625 D51 -3.08382 -0.00069 -0.00008 -0.01882 -0.01885 -3.10267 D52 -3.12967 0.00002 0.00072 -0.01416 -0.01345 3.14007 D53 0.01711 -0.00014 0.00066 -0.01796 -0.01730 -0.00019 D54 -0.00076 0.00033 -0.00029 0.01359 0.01335 0.01259 D55 -3.13717 0.00017 -0.00034 0.00979 0.00949 -3.12767 D56 1.25855 -0.00023 -0.00346 -0.00457 -0.00776 1.25080 D57 -2.97408 -0.00012 -0.00331 -0.01759 -0.02118 -2.99526 D58 -0.86463 0.00024 -0.00384 0.00000 -0.00382 -0.86845 D59 -2.93516 -0.00041 -0.00410 0.00005 -0.00378 -2.93893 D60 -0.88461 -0.00030 -0.00394 -0.01298 -0.01720 -0.90181 D61 1.22485 0.00006 -0.00447 0.00462 0.00016 1.22500 D62 -0.81893 -0.00031 -0.00386 -0.00293 -0.00652 -0.82545 D63 1.23161 -0.00021 -0.00371 -0.01595 -0.01994 1.21167 D64 -2.94212 0.00016 -0.00424 0.00165 -0.00258 -2.94470 D65 1.87124 0.00064 -0.00259 0.01301 0.01039 1.88163 D66 -0.18383 0.00051 -0.00208 0.02199 0.01992 -0.16391 D67 -2.28208 0.00068 -0.00108 0.00750 0.00642 -2.27567 D68 -2.24300 -0.00035 -0.00302 0.01438 0.01137 -2.23163 D69 1.98511 -0.00048 -0.00251 0.02336 0.02090 2.00601 D70 -0.11314 -0.00031 -0.00150 0.00887 0.00740 -0.10574 D71 -0.19318 -0.00025 -0.00274 0.01252 0.00983 -0.18335 D72 -2.24825 -0.00038 -0.00224 0.02150 0.01935 -2.22890 D73 1.93668 -0.00021 -0.00123 0.00700 0.00585 1.94253 D74 -2.70619 0.00084 0.00180 -0.05346 -0.05151 -2.75769 D75 -0.55404 -0.00048 0.00150 -0.06282 -0.06114 -0.61519 D76 1.44918 -0.00000 0.00150 -0.07490 -0.07330 1.37588 D77 1.48006 0.00111 0.00156 -0.04107 -0.03943 1.44062 D78 -2.65098 -0.00021 0.00126 -0.05043 -0.04907 -2.70006 D79 -0.64775 0.00027 0.00126 -0.06251 -0.06123 -0.70899 D80 -0.63842 0.00075 0.00224 -0.05884 -0.05667 -0.69509 D81 1.51373 -0.00057 0.00194 -0.06820 -0.06631 1.44741 D82 -2.76623 -0.00009 0.00194 -0.08028 -0.07847 -2.84470 D83 0.50132 0.00139 -0.00041 0.06282 0.06239 0.56371 D84 -1.54845 0.00026 -0.00147 0.04407 0.04252 -1.50592 D85 2.71264 0.00043 -0.00189 0.06092 0.05914 2.77178 D86 2.48708 0.00095 0.00133 0.04349 0.04472 2.53180 D87 0.43731 -0.00019 0.00027 0.02474 0.02485 0.46216 D88 -1.58479 -0.00001 -0.00015 0.04159 0.04147 -1.54332 D89 -1.69047 0.00073 0.00088 0.05153 0.05235 -1.63812 D90 2.54295 -0.00041 -0.00018 0.03278 0.03248 2.57543 D91 0.52085 -0.00023 -0.00060 0.04963 0.04910 0.56995 D92 3.11287 0.00025 0.00005 0.00899 0.00905 3.12191 D93 -0.02444 0.00002 0.00031 0.00026 0.00060 -0.02384 D94 -0.03432 0.00042 0.00011 0.01312 0.01321 -0.02111 D95 3.11155 0.00019 0.00036 0.00439 0.00477 3.11632 D96 -0.01257 -0.00027 -0.00035 -0.00136 -0.00171 -0.01428 D97 3.12461 -0.00003 -0.00061 0.00760 0.00701 3.13162 D98 3.13888 -0.00022 -0.00006 -0.00406 -0.00411 3.13477 D99 -0.00712 0.00001 -0.00032 0.00490 0.00461 -0.00251 Item Value Threshold Converged? Maximum Force 0.005158 0.002500 NO RMS Force 0.001383 0.001667 YES Maximum Displacement 0.305468 0.010000 NO RMS Displacement 0.089362 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.907792 0.000000 3 O 1.637620 1.629509 0.000000 4 O 1.586592 3.801319 2.470211 0.000000 5 O 1.603967 2.982081 2.537625 2.491842 0.000000 6 O 4.073864 1.589450 2.478900 4.806555 4.501845 7 O 3.530519 1.602594 2.542696 3.868268 3.237756 8 O 6.879682 8.709444 7.381695 5.380115 7.764719 9 O 5.463437 7.836843 6.273084 4.325408 6.600194 10 O 4.483293 6.334935 5.209644 2.926132 4.910908 11 O 1.471945 3.891756 2.612052 2.622623 2.616657 12 O 3.372957 1.474284 2.625877 4.618707 2.997068 13 O 6.456983 8.829125 7.668459 5.207399 6.595743 14 O 9.581240 11.169160 10.528673 8.381193 9.108369 15 N 6.683386 8.474207 7.487624 5.194845 6.819183 16 N 7.825091 9.776927 8.895671 6.567539 7.602047 17 C 2.634910 5.214140 3.795843 1.449614 3.486922 18 C 5.867976 7.675106 6.549356 4.301203 6.312742 19 C 3.891658 6.067741 4.686820 2.404649 4.734264 20 C 6.279275 8.382709 7.051732 4.781185 6.991796 21 C 5.129488 7.516020 6.061563 3.788240 5.990956 22 C 6.831450 8.913209 7.889206 5.486771 6.842558 23 C 8.618936 10.254064 9.531901 7.338371 8.282322 24 C 7.480772 8.899540 8.108309 6.009852 7.463189 25 C 8.383544 9.752438 9.077529 7.003728 8.152743 26 H 2.151417 3.003950 2.871605 3.364540 0.974087 27 H 4.159162 2.170489 2.526808 4.616331 4.821960 28 H 3.829072 2.141223 3.163099 4.236567 3.106255 29 H 7.563693 9.496454 8.107209 6.120763 8.518710 30 H 6.230102 8.715062 7.136607 5.161897 7.325804 31 H 8.173938 10.265297 9.369167 7.028602 7.885982 32 H 2.780494 5.507531 3.963245 2.088868 3.911725 33 H 3.020536 5.666979 4.406007 2.079986 3.407249 34 H 6.351607 7.820510 6.783365 4.767797 6.838482 35 H 4.000919 5.830049 4.432305 2.573438 5.057973 36 H 7.119363 9.345419 8.013782 5.665287 7.740687 37 H 5.248314 7.842922 6.414400 4.044976 5.932021 38 H 7.529679 8.686919 7.946531 6.028065 7.609837 39 H 9.122493 10.242812 9.694570 7.764170 8.823937 6 7 8 9 10 6 O 0.000000 7 O 2.516826 0.000000 8 O 9.163238 8.363313 0.000000 9 O 8.391259 7.976900 2.777489 0.000000 10 O 7.202311 5.811619 3.222122 3.565803 0.000000 11 O 4.860080 4.846577 7.351519 5.419698 5.329533 12 O 2.596117 2.598009 9.837958 8.733045 7.281659 13 O 9.925585 8.410817 4.298435 4.331569 3.107200 14 O 12.340398 10.184928 7.433949 8.599989 6.072243 15 N 9.396519 7.725457 3.536121 4.834594 2.358225 16 N 10.930216 9.023952 5.587697 6.393955 4.210110 17 C 6.180967 5.300341 4.550418 3.157109 2.404778 18 C 8.448167 7.074311 2.367241 3.658226 1.412642 19 C 6.834332 5.903467 3.078491 2.403608 1.432059 20 C 9.069612 8.032849 1.415810 2.507280 2.398087 21 C 8.257734 7.426955 2.458635 1.410397 2.351463 22 C 9.988731 8.281554 4.345281 5.027669 3.010793 23 C 11.368999 9.308622 6.250334 7.462685 4.901873 24 C 9.778227 7.931313 4.379438 6.070591 3.272344 25 C 10.726074 8.699789 5.637516 7.240538 4.421368 26 H 4.529089 3.538338 8.685890 7.373459 5.874041 27 H 0.970227 2.786251 8.514114 7.878551 6.806114 28 H 3.275732 0.970659 8.856139 8.470921 6.082745 29 H 9.913705 9.236343 0.967110 2.840310 4.086145 30 H 9.297868 8.889013 3.166014 0.970035 4.284675 31 H 11.492152 9.595175 6.280725 6.783646 4.904128 32 H 6.365471 5.879222 4.870004 2.861511 3.342313 33 H 6.821658 5.658428 5.025013 3.730055 2.563062 34 H 8.436614 7.106178 2.287229 4.210784 2.064433 35 H 6.356419 5.709473 2.964624 2.506506 2.088057 36 H 10.099835 8.984345 2.084914 3.074632 3.221089 37 H 8.743400 7.783378 3.346572 2.087366 2.744688 38 H 9.418804 7.655358 4.203144 6.176250 3.366473 39 H 11.166269 9.069764 6.400408 8.183205 5.261842 11 12 13 14 15 11 O 0.000000 12 O 4.052531 0.000000 13 O 6.872279 9.455793 0.000000 14 O 10.422485 11.733993 4.564399 0.000000 15 N 7.488598 9.350478 2.311768 4.061209 0.000000 16 N 8.514900 10.387024 2.281070 2.284874 2.337850 17 C 3.060104 5.928623 4.091037 7.829840 4.510768 18 C 6.628968 8.671450 2.808021 5.522310 1.465773 19 C 4.441791 7.007776 3.604374 7.296300 3.521200 20 C 6.732678 9.367134 2.903656 6.441499 2.574784 21 C 5.363306 8.390558 3.056024 7.238176 3.501918 22 C 7.469466 9.612290 1.220548 3.591321 1.403988 23 C 9.469696 10.906836 3.613213 1.218489 2.845729 24 C 8.452434 9.814973 3.552100 3.574524 1.384948 25 C 9.368945 10.558874 4.068001 2.393922 2.408381 26 H 2.771932 2.546545 7.427070 9.894008 7.760370 27 H 4.976506 3.421248 9.656128 12.149627 9.008303 28 H 5.140173 2.607818 8.457989 9.944440 7.841067 29 H 7.893406 10.606402 4.702216 7.950652 4.228217 30 H 6.047310 9.547241 4.410490 8.777134 5.211907 31 H 8.744236 10.762752 2.467054 2.480850 3.244465 32 H 2.664450 6.142715 4.670523 8.717312 5.362829 33 H 3.411443 6.190662 3.494902 7.159048 4.272085 34 H 7.219995 8.939407 3.845136 5.913390 2.046195 35 H 4.584392 6.927793 4.608178 8.107341 4.187652 36 H 7.489302 10.261945 2.564605 6.058591 2.654291 37 H 5.364824 8.558350 2.384596 6.858498 3.553079 38 H 8.581390 9.719823 4.385961 4.508821 2.079269 39 H 10.192912 11.070129 5.149465 2.698570 3.390463 16 17 18 19 20 16 N 0.000000 17 C 5.794527 0.000000 18 C 3.693705 3.608158 0.000000 19 C 5.252023 1.510554 2.330288 0.000000 20 C 4.411207 3.752363 1.555856 2.401500 0.000000 21 C 5.042113 2.541834 2.433596 1.533192 1.554270 22 C 1.380836 4.602392 2.476042 3.936995 3.092309 23 C 1.410608 6.764664 4.306226 6.136191 5.268126 24 C 2.677198 5.580319 2.461227 4.598141 3.731023 25 C 2.384674 6.591924 3.723554 5.768467 4.903328 26 H 8.433080 4.316179 7.274219 5.635762 7.910207 27 H 10.697708 5.935735 7.972451 6.405105 8.544180 28 H 8.914935 5.612766 7.355255 6.304091 8.399789 29 H 6.085835 5.180190 3.206532 3.787578 1.959607 30 H 6.545419 3.891742 4.198659 3.237953 2.845778 31 H 1.014369 6.173729 4.494988 5.801586 5.022415 32 H 6.594401 1.093091 4.384246 2.143816 4.175386 33 H 5.137820 1.094405 3.708966 2.144205 3.972058 34 H 4.382623 4.314618 1.096372 2.946788 2.149144 35 H 6.150783 2.148221 2.813815 1.099926 2.812266 36 H 4.028464 4.519773 2.218065 3.330428 1.095942 37 H 4.587799 2.646434 2.884187 2.155439 2.159362 38 H 3.758266 5.762809 2.567183 4.661243 3.884494 39 H 3.373861 7.483853 4.585249 6.646644 5.814537 21 22 23 24 25 21 C 0.000000 22 C 3.667371 0.000000 23 C 6.097557 2.517250 0.000000 24 C 4.782059 2.422503 2.429592 0.000000 25 C 5.907749 2.847581 1.455441 1.348026 0.000000 26 H 6.843546 7.719657 9.120910 8.402918 9.046831 27 H 7.805521 9.697233 11.127597 9.384430 10.405020 28 H 7.807551 8.295505 9.154315 7.995253 8.633036 29 H 2.859909 4.874642 6.806846 5.103000 6.290302 30 H 1.952291 5.229266 7.687917 6.496665 7.593415 31 H 5.479683 2.030149 2.069037 3.691516 3.305229 32 H 2.725192 5.365387 7.660089 6.516785 7.548991 33 H 2.864430 4.071658 6.176534 5.366713 6.209331 34 H 3.207285 3.336076 4.706695 2.460429 3.807549 35 H 2.156341 4.838261 6.917914 5.103223 6.364660 36 H 2.215076 2.830882 4.961816 3.826186 4.808348 37 H 1.094526 3.286886 5.800737 4.922475 5.874352 38 H 5.000040 3.360636 3.433883 1.084173 2.133588 39 H 6.875191 3.929043 2.185984 2.125510 1.081666 26 27 28 29 30 26 H 0.000000 27 H 5.017732 0.000000 28 H 3.306518 3.690062 0.000000 29 H 9.416391 9.248900 9.746375 0.000000 30 H 8.067067 8.804119 9.351740 2.958809 0.000000 31 H 8.654493 11.313660 9.433754 6.697822 6.833011 32 H 4.588677 6.120931 6.252468 5.343340 3.508778 33 H 4.211841 6.687732 5.791716 5.641209 4.295885 34 H 7.810847 7.877547 7.455974 3.196718 4.810802 35 H 5.936314 5.803105 6.260314 3.683228 3.460305 36 H 8.641325 9.603274 9.289515 2.229529 3.078447 37 H 6.738079 8.392639 8.051985 3.647116 2.257486 38 H 8.565219 8.953554 7.805422 4.988371 6.696271 39 H 9.705071 10.841634 8.975494 7.063557 8.569652 31 32 33 34 35 31 H 0.000000 32 H 6.889375 0.000000 33 H 5.395773 1.792291 0.000000 34 H 5.280720 5.088507 4.579000 0.000000 35 H 6.776632 2.546149 3.049103 3.054730 0.000000 36 H 4.528843 4.887240 4.540770 2.856051 3.867334 37 H 4.845757 2.794880 2.560697 3.856226 3.042795 38 H 4.772071 6.701658 5.738913 2.097525 4.937881 39 H 4.216256 8.473232 7.141592 4.472413 7.151652 36 37 38 39 36 H 0.000000 37 H 2.378082 0.000000 38 H 4.181526 5.357961 0.000000 39 H 5.759154 6.908935 2.494229 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.940995 0.329696 -1.013578 2 15 0 -4.937414 -1.020156 0.613525 3 8 0 -3.947195 0.228778 0.274512 4 8 0 -1.547756 0.458829 -0.265591 5 8 0 -2.907054 -1.176110 -1.565035 6 8 0 -5.809003 -0.396195 1.787132 7 8 0 -3.982829 -2.073086 1.354075 8 8 0 2.762850 2.840373 1.900641 9 8 0 1.182963 3.811826 -0.166888 10 8 0 1.253175 0.323775 0.570347 11 8 0 -3.305248 1.376149 -1.982534 12 8 0 -5.694232 -1.558209 -0.531569 13 8 0 3.489976 0.430589 -1.583720 14 8 0 5.899158 -3.355843 -0.751542 15 7 0 3.510801 -0.357385 0.589512 16 7 0 4.676137 -1.459664 -1.111229 17 6 0 -0.461504 1.208754 -0.864800 18 6 0 2.542809 0.641735 1.051289 19 6 0 0.557392 1.521160 0.205727 20 6 0 2.832685 2.124812 0.680964 21 6 0 1.652748 2.485536 -0.264225 22 6 0 3.846099 -0.409306 -0.772862 23 6 0 5.169580 -2.495567 -0.290720 24 6 0 3.915812 -1.360879 1.453832 25 6 0 4.707095 -2.388047 1.085090 26 1 0 -3.698122 -1.365240 -2.101027 27 1 0 -5.297571 0.145614 2.408598 28 1 0 -3.907771 -2.885289 0.827890 29 1 0 3.226403 3.683359 1.801667 30 1 0 1.772111 4.390117 -0.676252 31 1 0 4.955466 -1.489434 -2.085925 32 1 0 -0.847370 2.138178 -1.291563 33 1 0 -0.000244 0.599524 -1.648254 34 1 0 2.563861 0.575003 2.145426 35 1 0 0.054418 1.954935 1.082478 36 1 0 3.806922 2.250674 0.195052 37 1 0 1.946204 2.223400 -1.285575 38 1 0 3.546341 -1.250070 2.467066 39 1 0 5.012186 -3.150720 1.788830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2995695 0.0823533 0.0737311 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2761.8630789368 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.43835511 A.U. after 13 cycles Convg = 0.4458D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008255217 RMS 0.001210222 Step number 15 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 4.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00151 0.00245 0.00389 0.00533 0.00956 Eigenvalues --- 0.01392 0.02062 0.02394 0.02471 0.02596 Eigenvalues --- 0.02657 0.02668 0.02721 0.02794 0.02807 Eigenvalues --- 0.02851 0.03128 0.03627 0.04133 0.04448 Eigenvalues --- 0.05101 0.05197 0.05274 0.05345 0.05422 Eigenvalues --- 0.05432 0.05514 0.05526 0.05773 0.05861 Eigenvalues --- 0.05992 0.06217 0.06424 0.06871 0.07917 Eigenvalues --- 0.08625 0.10084 0.11604 0.13195 0.13767 Eigenvalues --- 0.13820 0.14253 0.14562 0.14872 0.15178 Eigenvalues --- 0.15796 0.15978 0.16001 0.16005 0.16036 Eigenvalues --- 0.16109 0.16270 0.16348 0.16432 0.17493 Eigenvalues --- 0.18579 0.19698 0.20777 0.21543 0.21875 Eigenvalues --- 0.21969 0.22120 0.22406 0.23190 0.23646 Eigenvalues --- 0.24534 0.24645 0.25020 0.25514 0.25886 Eigenvalues --- 0.26260 0.27215 0.28019 0.28228 0.33611 Eigenvalues --- 0.33910 0.34198 0.34297 0.34395 0.34949 Eigenvalues --- 0.37071 0.38603 0.39028 0.42411 0.43036 Eigenvalues --- 0.45758 0.48544 0.49297 0.50426 0.51329 Eigenvalues --- 0.51500 0.52041 0.54021 0.55214 0.56881 Eigenvalues --- 0.61024 0.61959 0.63395 0.67247 0.77056 Eigenvalues --- 0.77194 0.80087 0.92044 0.93863 0.93941 Eigenvalues --- 0.95342 0.97104 0.98398 0.99728 1.00078 Eigenvalues --- 1.031271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.906 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.55612 -0.55612 Cosine: 0.906 > 0.500 Length: 1.104 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.12158140 RMS(Int)= 0.03548963 Iteration 2 RMS(Cart)= 0.02577346 RMS(Int)= 0.01136405 Iteration 3 RMS(Cart)= 0.01115964 RMS(Int)= 0.00060436 Iteration 4 RMS(Cart)= 0.00052190 RMS(Int)= 0.00030133 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00030133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09465 0.00242 -0.00306 0.00384 0.00079 3.09544 R2 2.99822 0.00301 0.00009 0.00504 0.00513 3.00335 R3 3.03106 0.00826 -0.00306 0.00630 0.00323 3.03429 R4 2.78157 0.00151 -0.00012 0.00120 0.00107 2.78265 R5 3.07933 0.00161 -0.00311 0.00246 -0.00065 3.07868 R6 3.00362 0.00579 -0.00394 -0.00083 -0.00477 2.99886 R7 3.02846 0.00732 -0.00279 0.00488 0.00209 3.03056 R8 2.78599 0.00061 0.00104 0.00327 0.00431 2.79030 R9 2.73937 0.00029 -0.00278 -0.00038 -0.00316 2.73621 R10 1.84076 0.00166 0.00252 0.00869 0.01120 1.85196 R11 1.83346 0.00154 0.00176 0.00598 0.00775 1.84121 R12 1.83428 0.00078 0.00247 0.00674 0.00920 1.84348 R13 2.67549 0.00328 -0.00395 -0.00184 -0.00579 2.66971 R14 1.82757 0.00030 0.00103 0.00179 0.00282 1.83040 R15 2.66526 0.00173 -0.00379 -0.00129 -0.00509 2.66018 R16 1.83310 -0.00096 0.00125 -0.00057 0.00068 1.83378 R17 2.66951 0.00133 -0.00221 -0.00191 -0.00389 2.66561 R18 2.70620 0.00015 0.00153 0.00472 0.00585 2.71205 R19 2.30650 0.00148 -0.00338 -0.00524 -0.00862 2.29788 R20 2.30261 0.00073 -0.00087 -0.00193 -0.00280 2.29981 R21 2.76991 -0.00093 -0.00376 -0.00522 -0.00898 2.76093 R22 2.65315 -0.00112 0.00546 0.00924 0.01474 2.66789 R23 2.61717 0.00008 0.00181 0.00343 0.00525 2.62242 R24 2.60940 0.00001 0.00407 0.00761 0.01170 2.62110 R25 2.66566 0.00153 -0.00039 0.00358 0.00318 2.66885 R26 1.91688 -0.00010 0.00206 0.00463 0.00669 1.92357 R27 2.85453 0.00003 -0.00060 -0.00308 -0.00368 2.85085 R28 2.06564 0.00025 0.00057 0.00046 0.00103 2.06667 R29 2.06813 0.00007 -0.00037 -0.00027 -0.00065 2.06748 R30 2.94014 -0.00280 0.00501 0.00005 0.00556 2.94571 R31 2.07184 -0.00043 0.00107 0.00030 0.00137 2.07321 R32 2.89731 -0.00014 0.00098 -0.00198 -0.00135 2.89596 R33 2.07856 -0.00044 0.00047 -0.00045 0.00002 2.07858 R34 2.93715 -0.00108 -0.00415 -0.00953 -0.01368 2.92346 R35 2.07103 -0.00101 0.00244 0.00352 0.00596 2.07699 R36 2.06835 0.00059 0.00151 0.00094 0.00245 2.07080 R37 2.75038 0.00016 0.00453 0.00960 0.01409 2.76447 R38 2.54740 0.00066 -0.00150 -0.00203 -0.00355 2.54385 R39 2.04879 0.00020 0.00216 0.00526 0.00742 2.05621 R40 2.04405 -0.00002 0.00212 0.00493 0.00706 2.05111 A1 1.74543 -0.00034 -0.00057 -0.00909 -0.00965 1.73578 A2 1.79833 0.00146 -0.00394 -0.00240 -0.00633 1.79200 A3 1.99275 -0.00056 0.00337 0.01010 0.01348 2.00622 A4 1.79252 -0.00078 0.00275 0.00201 0.00474 1.79727 A5 2.05984 -0.00023 -0.00016 -0.00252 -0.00267 2.05718 A6 2.03346 0.00052 -0.00179 0.00020 -0.00159 2.03187 A7 1.75785 -0.00114 0.00458 -0.00042 0.00420 1.76205 A8 1.81084 -0.00075 0.00134 0.00443 0.00580 1.81664 A9 2.01538 -0.00021 -0.00740 -0.01627 -0.02367 1.99170 A10 1.81662 0.00088 -0.00698 -0.01135 -0.01830 1.79832 A11 2.02114 0.00052 0.00488 0.01723 0.02218 2.04332 A12 2.00965 0.00050 0.00331 0.00504 0.00837 2.01803 A13 2.19475 -0.00152 0.01452 0.00163 0.01615 2.21090 A14 2.10047 -0.00206 0.01205 0.00634 0.01840 2.11886 A15 1.93293 0.00016 -0.00741 -0.02075 -0.02816 1.90477 A16 1.98572 0.00047 0.00065 0.00001 0.00066 1.98638 A17 1.92338 0.00122 0.00210 0.00596 0.00806 1.93144 A18 1.90576 -0.00160 0.00182 -0.00131 0.00052 1.90628 A19 1.89871 -0.00128 0.00224 -0.00026 0.00198 1.90068 A20 1.91988 -0.00158 -0.00387 -0.00895 -0.01511 1.90477 A21 2.08131 -0.00000 -0.00188 0.00032 -0.00186 2.07945 A22 2.08335 -0.00031 0.00301 0.00228 0.00501 2.08836 A23 2.10476 0.00035 0.00081 0.00157 0.00217 2.10693 A24 2.24766 0.00012 0.00193 0.00495 0.00675 2.25440 A25 2.00790 -0.00020 -0.00189 -0.00442 -0.00646 2.00144 A26 2.02755 0.00008 -0.00005 -0.00073 -0.00094 2.02661 A27 1.89599 0.00019 -0.00190 -0.00455 -0.00644 1.88955 A28 1.91424 -0.00033 0.00026 -0.00207 -0.00179 1.91245 A29 1.90049 -0.00003 0.00066 0.00023 0.00089 1.90138 A30 1.91659 -0.00008 0.00406 0.00605 0.01010 1.92670 A31 1.91578 0.00031 -0.00026 0.00299 0.00272 1.91850 A32 1.92050 -0.00005 -0.00283 -0.00274 -0.00559 1.91491 A33 1.92007 -0.00156 0.00283 0.00102 0.00391 1.92398 A34 1.87927 0.00094 -0.00273 -0.00794 -0.01128 1.86799 A35 1.92153 0.00049 0.00126 0.00738 0.00885 1.93038 A36 2.03949 0.00004 -0.00153 -0.00192 -0.00298 2.03651 A37 1.83406 0.00087 0.00007 0.00253 0.00247 1.83652 A38 1.86709 -0.00073 0.00030 0.00004 0.00028 1.86737 A39 1.91266 0.00042 -0.00458 -0.00612 -0.00974 1.90292 A40 1.83056 0.00007 -0.00600 -0.01409 -0.02143 1.80913 A41 1.92726 -0.00013 0.00072 0.00315 0.00404 1.93131 A42 1.97659 -0.00090 0.00829 0.01049 0.01927 1.99587 A43 1.91561 0.00016 0.00075 0.00255 0.00279 1.91839 A44 1.89966 0.00037 0.00063 0.00348 0.00404 1.90369 A45 1.84162 -0.00030 -0.00531 -0.02347 -0.02866 1.81296 A46 1.94888 0.00022 -0.00115 -0.00244 -0.00376 1.94512 A47 1.94739 0.00042 0.00107 0.00709 0.00802 1.95541 A48 1.79726 0.00020 -0.00075 0.00045 -0.00117 1.79609 A49 1.96127 0.00009 0.00103 0.00643 0.00768 1.96895 A50 1.95905 -0.00064 0.00444 0.00945 0.01414 1.97319 A51 1.90961 0.00028 0.01107 0.01244 0.02398 1.93359 A52 2.01434 -0.00077 -0.00614 -0.00883 -0.01414 2.00020 A53 1.95943 -0.00031 0.00333 0.00561 0.00862 1.96804 A54 1.78235 -0.00001 -0.00376 -0.01229 -0.01749 1.76486 A55 1.90385 -0.00000 -0.00387 -0.00672 -0.01045 1.89339 A56 1.88425 0.00088 -0.00129 0.00796 0.00672 1.89096 A57 2.15259 -0.00106 0.00068 0.00002 0.00063 2.15322 A58 2.13653 0.00112 0.00169 0.00504 0.00667 2.14320 A59 1.99267 0.00001 -0.00272 -0.00483 -0.00751 1.98515 A60 2.10359 0.00004 0.00154 0.00223 0.00379 2.10738 A61 2.21420 0.00032 -0.00070 0.00133 0.00065 2.21485 A62 1.96540 -0.00036 -0.00083 -0.00355 -0.00444 1.96095 A63 2.15682 0.00019 0.00028 0.00215 0.00242 2.15924 A64 1.99274 0.00060 -0.00281 -0.00382 -0.00662 1.98612 A65 2.13360 -0.00078 0.00253 0.00167 0.00420 2.13781 A66 2.09600 -0.00025 0.00081 0.00138 0.00210 2.09810 A67 2.06382 0.00032 -0.00260 -0.00424 -0.00684 2.05699 A68 2.12335 -0.00007 0.00179 0.00283 0.00463 2.12798 D1 -2.08977 0.00104 0.01199 -0.10177 -0.08982 -2.17959 D2 -0.24551 0.00048 0.01374 -0.10287 -0.08910 -0.33461 D3 1.97648 0.00188 0.01071 -0.09800 -0.08729 1.88919 D4 -2.60324 0.00034 -0.01105 0.08518 0.07412 -2.52912 D5 1.83099 -0.00091 -0.00742 0.08980 0.08239 1.91338 D6 -0.43204 -0.00077 -0.00730 0.08962 0.08233 -0.34971 D7 1.39642 -0.00009 -0.00596 0.02538 0.01943 1.41586 D8 -3.07873 -0.00026 -0.00688 0.01559 0.00870 -3.07003 D9 -0.79957 -0.00085 -0.00605 0.01409 0.00803 -0.79154 D10 -2.96391 0.00208 0.00831 0.07641 0.08478 -2.87914 D11 1.44241 0.00170 0.01393 0.08742 0.10136 1.54377 D12 -0.77333 0.00178 0.01353 0.08828 0.10175 -0.67158 D13 -0.69601 0.00012 -0.00250 0.02240 0.01995 -0.67606 D14 1.17628 -0.00081 -0.00146 0.02385 0.02239 1.19868 D15 -2.88271 0.00091 0.00067 0.03316 0.03377 -2.84893 D16 -2.02440 0.00032 0.00006 0.13736 0.13742 -1.88699 D17 2.42621 0.00151 -0.00311 0.14002 0.13693 2.56315 D18 0.19492 -0.00020 -0.00623 0.12317 0.11693 0.31185 D19 2.84416 -0.00026 0.00569 -0.03365 -0.02795 2.81620 D20 0.74924 -0.00008 0.00175 -0.03702 -0.03527 0.71397 D21 -1.35320 0.00020 0.00465 -0.03256 -0.02791 -1.38111 D22 2.79731 0.00226 0.05028 0.44037 0.49090 -2.99497 D23 -1.54572 0.00243 0.04599 0.42728 0.47300 -1.07272 D24 0.66248 0.00209 0.05182 0.44353 0.49536 1.15784 D25 -2.88120 0.00091 0.04628 -0.03829 0.00719 -2.87401 D26 1.40444 0.00121 0.04704 -0.02596 0.02168 1.42611 D27 -0.76488 0.00089 0.05100 -0.03447 0.01674 -0.74814 D28 -2.47425 -0.00013 -0.02285 -0.02905 -0.05155 -2.52581 D29 -0.23393 -0.00049 -0.02477 -0.03647 -0.06066 -0.29459 D30 1.79569 -0.00056 -0.02527 -0.03696 -0.06203 1.73366 D31 2.67068 -0.00041 0.03491 0.06095 0.09597 2.76665 D32 0.54351 0.00040 0.03106 0.05999 0.09055 0.63406 D33 -1.50029 -0.00002 0.03332 0.06217 0.09568 -1.40460 D34 1.21200 0.00016 -0.00888 -0.00260 -0.01170 1.20030 D35 -0.93707 0.00017 -0.00640 0.00879 0.00256 -0.93451 D36 -3.00330 0.00044 -0.00595 0.00803 0.00216 -3.00114 D37 -1.75319 -0.00010 -0.02033 -0.02921 -0.04978 -1.80297 D38 2.38092 -0.00009 -0.01785 -0.01782 -0.03552 2.34540 D39 0.31470 0.00018 -0.01740 -0.01858 -0.03592 0.27877 D40 0.14827 -0.00097 -0.00090 -0.00948 -0.01030 0.13797 D41 -3.04908 0.00061 -0.00943 -0.00474 -0.01409 -3.06317 D42 3.11125 -0.00078 0.01095 0.01754 0.02849 3.13973 D43 -0.08610 0.00081 0.00242 0.02227 0.02469 -0.06141 D44 3.03547 -0.00012 0.00782 0.01088 0.01879 3.05426 D45 -0.11304 -0.00014 0.00873 0.01148 0.02028 -0.09276 D46 0.07270 -0.00034 -0.00347 -0.01597 -0.01949 0.05321 D47 -3.07581 -0.00036 -0.00256 -0.01537 -0.01800 -3.09381 D48 3.13932 0.00077 -0.00538 -0.00457 -0.00993 3.12938 D49 0.05291 -0.00072 0.00307 -0.00908 -0.00595 0.04696 D50 -0.01625 0.00074 -0.01596 -0.02325 -0.03914 -0.05540 D51 -3.10267 -0.00075 -0.00750 -0.02776 -0.03516 -3.13782 D52 3.14007 0.00020 -0.00535 -0.00643 -0.01176 3.12831 D53 -0.00019 0.00012 -0.00689 -0.01034 -0.01719 -0.01738 D54 0.01259 0.00023 0.00531 0.01245 0.01784 0.03043 D55 -3.12767 0.00016 0.00378 0.00853 0.01241 -3.11527 D56 1.25080 0.00030 -0.00309 0.00101 -0.00156 1.24923 D57 -2.99526 0.00011 -0.00843 -0.01419 -0.02312 -3.01838 D58 -0.86845 0.00009 -0.00152 -0.00061 -0.00212 -0.87057 D59 -2.93893 -0.00004 -0.00150 -0.00067 -0.00168 -2.94062 D60 -0.90181 -0.00023 -0.00685 -0.01587 -0.02324 -0.92505 D61 1.22500 -0.00025 0.00006 -0.00229 -0.00224 1.22277 D62 -0.82545 0.00004 -0.00259 0.00170 -0.00039 -0.82584 D63 1.21167 -0.00015 -0.00794 -0.01350 -0.02194 1.18973 D64 -2.94470 -0.00017 -0.00103 0.00007 -0.00094 -2.94564 D65 1.88163 0.00046 0.00414 -0.01392 -0.00978 1.87185 D66 -0.16391 0.00025 0.00793 -0.00197 0.00602 -0.15789 D67 -2.27567 0.00084 0.00256 -0.01689 -0.01430 -2.28997 D68 -2.23163 -0.00082 0.00453 -0.02056 -0.01598 -2.24761 D69 2.00601 -0.00103 0.00832 -0.00861 -0.00018 2.00583 D70 -0.10574 -0.00044 0.00294 -0.02352 -0.02050 -0.12625 D71 -0.18335 -0.00022 0.00391 -0.01847 -0.01444 -0.19779 D72 -2.22890 -0.00043 0.00771 -0.00652 0.00136 -2.22754 D73 1.94253 0.00016 0.00233 -0.02143 -0.01896 1.92357 D74 -2.75769 0.00013 -0.02050 -0.04578 -0.06589 -2.82359 D75 -0.61519 -0.00064 -0.02434 -0.05691 -0.08085 -0.69603 D76 1.37588 0.00034 -0.02918 -0.05640 -0.08535 1.29053 D77 1.44062 0.00007 -0.01570 -0.03501 -0.05053 1.39009 D78 -2.70006 -0.00070 -0.01954 -0.04614 -0.06548 -2.76554 D79 -0.70899 0.00028 -0.02438 -0.04563 -0.06999 -0.77897 D80 -0.69509 0.00020 -0.02256 -0.04789 -0.07055 -0.76565 D81 1.44741 -0.00058 -0.02640 -0.05902 -0.08551 1.36191 D82 -2.84470 0.00041 -0.03124 -0.05851 -0.09001 -2.93471 D83 0.56371 0.00027 0.02484 0.06662 0.09151 0.65522 D84 -1.50592 0.00034 0.01693 0.06403 0.08080 -1.42513 D85 2.77178 0.00000 0.02354 0.07409 0.09789 2.86967 D86 2.53180 0.00013 0.01780 0.03877 0.05645 2.58824 D87 0.46216 0.00019 0.00989 0.03617 0.04573 0.50790 D88 -1.54332 -0.00014 0.01651 0.04623 0.06283 -1.48049 D89 -1.63812 0.00003 0.02084 0.05161 0.07239 -1.56573 D90 2.57543 0.00009 0.01293 0.04901 0.06168 2.63711 D91 0.56995 -0.00024 0.01955 0.05907 0.07877 0.64872 D92 3.12191 0.00034 0.00360 0.01302 0.01665 3.13857 D93 -0.02384 0.00013 0.00024 0.00456 0.00486 -0.01898 D94 -0.02111 0.00042 0.00526 0.01724 0.02250 0.00139 D95 3.11632 0.00021 0.00190 0.00878 0.01070 3.12702 D96 -0.01428 -0.00030 -0.00068 -0.00535 -0.00606 -0.02033 D97 3.13162 -0.00007 0.00279 0.00343 0.00626 3.13788 D98 3.13477 -0.00028 -0.00163 -0.00596 -0.00763 3.12714 D99 -0.00251 -0.00006 0.00183 0.00281 0.00469 0.00217 Item Value Threshold Converged? Maximum Force 0.008255 0.002500 NO RMS Force 0.001210 0.001667 YES Maximum Displacement 0.974167 0.010000 NO RMS Displacement 0.135701 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.919792 0.000000 3 O 1.638035 1.629165 0.000000 4 O 1.589306 3.841501 2.462557 0.000000 5 O 1.605678 3.012697 2.532885 2.500021 0.000000 6 O 4.070644 1.586926 2.481011 4.836139 4.523053 7 O 3.608602 1.603701 2.549068 3.995613 3.333634 8 O 6.747739 8.496415 7.134449 5.253002 7.681501 9 O 5.495362 7.833238 6.244800 4.350511 6.668080 10 O 4.474469 6.371489 5.168591 2.908353 4.931091 11 O 1.472513 3.876753 2.624163 2.623360 2.617325 12 O 3.328607 1.476566 2.607720 4.605690 2.975658 13 O 6.617435 9.016124 7.762994 5.304290 6.844434 14 O 9.764730 11.439489 10.660184 8.492088 9.393050 15 N 6.727045 8.537838 7.460758 5.208095 6.925764 16 N 8.001297 10.012864 9.012083 6.675232 7.876850 17 C 2.649619 5.243567 3.772606 1.447942 3.547939 18 C 5.848062 7.652505 6.455687 4.267661 6.338584 19 C 3.889890 6.066295 4.630900 2.396144 4.768885 20 C 6.263865 8.331598 6.945319 4.749784 7.033677 21 C 5.153164 7.519033 6.017914 3.792163 6.060989 22 C 6.962366 9.082444 7.956237 5.563450 7.058578 23 C 8.778065 10.483512 9.634076 7.436063 8.534144 24 C 7.528702 8.976035 8.086751 6.033033 7.570370 25 C 8.484362 9.906848 9.115650 7.064267 8.328032 26 H 2.137823 3.012051 2.860388 3.366297 0.980016 27 H 4.158536 2.171663 2.524389 4.646210 4.843316 28 H 3.827917 2.151193 3.118251 4.263091 3.123312 29 H 7.113422 8.951046 7.515095 5.707208 8.176275 30 H 6.277178 8.724968 7.124158 5.189777 7.409657 31 H 8.377362 10.536669 9.516967 7.149657 8.197068 32 H 2.787773 5.494698 3.921116 2.086550 3.967571 33 H 3.050354 5.747135 4.414183 2.078924 3.509340 34 H 6.263239 7.706128 6.607748 4.682009 6.785610 35 H 3.986360 5.781374 4.348643 2.566961 5.060213 36 H 7.162543 9.346769 7.954949 5.678225 7.856816 37 H 5.311809 7.894812 6.416275 4.062872 6.042515 38 H 7.519489 8.685818 7.860142 6.010677 7.643464 39 H 9.219061 10.397096 9.730282 7.825335 8.989191 6 7 8 9 10 6 O 0.000000 7 O 2.497656 0.000000 8 O 8.880075 8.237954 0.000000 9 O 8.328043 8.069867 2.778297 0.000000 10 O 7.224964 5.956281 3.183772 3.575569 0.000000 11 O 4.819020 4.898946 7.255032 5.463646 5.319045 12 O 2.613719 2.607730 9.624126 8.699625 7.281658 13 O 10.050538 8.703538 4.294764 4.292225 3.093374 14 O 12.566659 10.555365 7.417966 8.575339 6.089814 15 N 9.418210 7.889788 3.514144 4.819068 2.355842 16 N 11.112542 9.365531 5.575172 6.364783 4.217686 17 C 6.171859 5.436588 4.473329 3.164720 2.397380 18 C 8.387838 7.148539 2.341348 3.662334 1.410582 19 C 6.796981 6.003124 2.996936 2.421014 1.435156 20 C 8.955965 8.080192 1.412748 2.487620 2.389019 21 C 8.205895 7.529918 2.446921 1.407705 2.333800 22 C 10.104762 8.558096 4.333592 4.995366 3.006867 23 C 11.554317 9.640303 6.232798 7.441662 4.922315 24 C 9.821335 8.101913 4.344167 6.063304 3.299477 25 C 10.845268 8.950710 5.600595 7.224500 4.449684 26 H 4.525295 3.604615 8.596273 7.430449 5.896835 27 H 0.974327 2.776314 8.201715 7.797129 6.820207 28 H 3.302074 0.975529 8.678138 8.495916 6.134282 29 H 9.259860 8.836400 0.968604 2.478027 3.933346 30 H 9.244377 8.992686 3.214644 0.970397 4.276062 31 H 11.705734 9.971566 6.281087 6.750162 4.901829 32 H 6.299025 5.969541 4.804712 2.882954 3.342964 33 H 6.861007 5.860128 4.990101 3.712499 2.554586 34 H 8.289051 7.076292 2.253983 4.223306 2.069417 35 H 6.274530 5.739945 2.812404 2.561117 2.093617 36 H 10.023120 9.084256 2.090230 3.036356 3.224335 37 H 8.741184 7.929362 3.353584 2.091904 2.673168 38 H 9.391956 7.737304 4.154411 6.175200 3.398008 39 H 11.292887 9.313639 6.363870 8.175861 5.302213 11 12 13 14 15 11 O 0.000000 12 O 3.973002 0.000000 13 O 7.037171 9.644156 0.000000 14 O 10.604033 12.034014 4.572904 0.000000 15 N 7.541048 9.411565 2.315235 4.069143 0.000000 16 N 8.690532 10.639095 2.286827 2.287565 2.343872 17 C 3.064693 5.916907 4.208345 7.956032 4.560271 18 C 6.624549 8.636412 2.808672 5.526508 1.461023 19 C 4.446526 6.974968 3.641345 7.340057 3.528016 20 C 6.738478 9.308747 2.901880 6.437672 2.570968 21 C 5.401797 8.370693 3.046587 7.235682 3.491889 22 C 7.601737 9.784632 1.215985 3.601481 1.411788 23 C 9.627482 11.156386 3.621031 1.217007 2.854790 24 C 8.507450 9.894972 3.557938 3.578743 1.387725 25 C 9.471384 10.727158 4.074063 2.399825 2.410750 26 H 2.747238 2.502698 7.700589 10.228928 7.883983 27 H 4.943019 3.435448 9.739119 12.322646 8.998544 28 H 5.129818 2.642436 8.690305 10.277254 7.939217 29 H 7.448120 10.062016 4.768273 8.160054 4.340697 30 H 6.113852 9.529555 4.336203 8.714398 5.179166 31 H 8.947895 11.055124 2.473100 2.486189 3.253059 32 H 2.670582 6.091248 4.808206 8.855853 5.421664 33 H 3.408584 6.228463 3.655611 7.341152 4.366900 34 H 7.155697 8.817662 3.847961 5.918392 2.044525 35 H 4.593428 6.854830 4.616435 8.105320 4.146590 36 H 7.556264 10.267465 2.585728 6.056586 2.661113 37 H 5.452267 8.589827 2.350700 6.827047 3.512516 38 H 8.583718 9.720361 4.391684 4.518708 2.080447 39 H 10.291222 11.241455 5.159369 2.700898 3.397950 16 17 18 19 20 16 N 0.000000 17 C 5.919867 0.000000 18 C 3.696260 3.613355 0.000000 19 C 5.294631 1.508606 2.318756 0.000000 20 C 4.407210 3.753803 1.558801 2.378277 0.000000 21 C 5.037360 2.555616 2.429113 1.532479 1.547030 22 C 1.387027 4.702217 2.477247 3.967031 3.087655 23 C 1.412293 6.881762 4.311874 6.178014 5.264338 24 C 2.681237 5.639020 2.463054 4.615591 3.721933 25 C 2.388765 6.679429 3.723621 5.797331 4.889836 26 H 8.746055 4.366927 7.305977 5.664244 7.953783 27 H 10.831759 5.915034 7.889541 6.354015 8.400576 28 H 9.206852 5.667550 7.356312 6.322227 8.384657 29 H 6.246858 4.824853 3.209050 3.455915 1.958333 30 H 6.479297 3.904302 4.196603 3.250690 2.836808 31 H 1.017907 6.307804 4.499131 5.845849 5.025446 32 H 6.733415 1.093635 4.399863 2.149807 4.191165 33 H 5.317540 1.094063 3.746660 2.144213 4.004936 34 H 4.386608 4.280746 1.097098 2.912756 2.152453 35 H 6.152264 2.148548 2.757755 1.099939 2.743672 36 H 4.032294 4.569662 2.228542 3.333611 1.099098 37 H 4.554928 2.682558 2.850202 2.148048 2.158985 38 H 3.765934 5.788444 2.566428 4.663233 3.871188 39 H 3.379286 7.572338 4.591629 6.680494 5.804770 21 22 23 24 25 21 C 0.000000 22 C 3.655748 0.000000 23 C 6.095608 2.528411 0.000000 24 C 4.777636 2.433201 2.435996 0.000000 25 C 5.901689 2.858307 1.462896 1.346146 0.000000 26 H 6.911314 7.961347 9.413205 8.530147 9.252800 27 H 7.731220 9.772792 11.265357 9.395911 10.484541 28 H 7.838741 8.512174 9.440277 8.104656 8.833110 29 H 2.632317 4.989491 6.998067 5.242926 6.460256 30 H 1.951490 5.165697 7.631806 6.469362 7.549459 31 H 5.475956 2.034394 2.072761 3.698870 3.313438 32 H 2.763344 5.477872 7.786945 6.578864 7.640304 33 H 2.873320 4.219850 6.349089 5.475550 6.352220 34 H 3.202701 3.341156 4.713210 2.460298 3.805513 35 H 2.158710 4.830080 6.912914 5.066172 6.339885 36 H 2.221059 2.840287 4.958685 3.812858 4.788771 37 H 1.095820 3.243793 5.768273 4.886743 5.837428 38 H 4.993379 3.371962 3.445620 1.088099 2.137646 39 H 6.875133 3.943558 2.191352 2.129663 1.085401 26 27 28 29 30 26 H 0.000000 27 H 5.015646 0.000000 28 H 3.324169 3.707200 0.000000 29 H 9.051538 8.559948 9.322759 0.000000 30 H 8.144780 8.730069 9.388165 2.741674 0.000000 31 H 9.011445 11.474799 9.764191 6.866042 6.759379 32 H 4.629092 6.041963 6.274360 4.947140 3.549683 33 H 4.308636 6.711895 5.915420 5.388401 4.276619 34 H 7.760182 7.710501 7.357676 3.220774 4.826649 35 H 5.928857 5.708880 6.213910 3.220629 3.510055 36 H 8.766349 9.486355 9.335017 2.392358 3.040850 37 H 6.856741 8.364864 8.123518 3.529032 2.260388 38 H 8.612329 8.901719 7.824849 5.099140 6.682429 39 H 9.902141 10.929678 9.172342 7.246070 8.534517 31 32 33 34 35 31 H 0.000000 32 H 7.043446 0.000000 33 H 5.580700 1.788944 0.000000 34 H 5.287902 5.061570 4.584741 0.000000 35 H 6.786454 2.554309 3.050264 2.961455 0.000000 36 H 4.547120 4.954530 4.633474 2.859611 3.815022 37 H 4.816483 2.885386 2.579837 3.827561 3.047969 38 H 4.782916 6.727348 5.813378 2.091200 4.881051 39 H 4.224920 8.563418 7.285571 4.476129 7.130132 36 37 38 39 36 H 0.000000 37 H 2.412776 0.000000 38 H 4.160721 5.321864 0.000000 39 H 5.738707 6.877170 2.504539 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.968205 0.284446 -1.046225 2 15 0 -4.988295 -1.009703 0.617987 3 8 0 -3.910561 0.166756 0.288419 4 8 0 -1.542506 0.384773 -0.351091 5 8 0 -2.983958 -1.214406 -1.621896 6 8 0 -5.815089 -0.340171 1.795474 7 8 0 -4.124528 -2.129728 1.373835 8 8 0 2.533929 2.674480 2.043475 9 8 0 1.167787 3.779257 -0.108746 10 8 0 1.255482 0.245628 0.430200 11 8 0 -3.352459 1.351172 -1.985765 12 8 0 -5.750359 -1.476346 -0.557492 13 8 0 3.625531 0.561246 -1.532506 14 8 0 6.163603 -3.161085 -0.748991 15 7 0 3.525180 -0.365935 0.586592 16 7 0 4.874163 -1.301881 -1.086125 17 6 0 -0.486690 1.203110 -0.909761 18 6 0 2.489521 0.561359 1.036174 19 6 0 0.534761 1.459211 0.170490 20 6 0 2.748621 2.077201 0.781324 21 6 0 1.632013 2.455011 -0.220549 22 6 0 3.962565 -0.310459 -0.754587 23 6 0 5.367742 -2.361160 -0.293106 24 6 0 3.943207 -1.388212 1.426821 25 6 0 4.818197 -2.344141 1.062540 26 1 0 -3.808961 -1.353916 -2.132129 27 1 0 -5.268761 0.175044 2.416273 28 1 0 -3.993003 -2.908038 0.800606 29 1 0 2.545256 3.638132 1.946316 30 1 0 1.777319 4.367100 -0.582647 31 1 0 5.201742 -1.273026 -2.049450 32 1 0 -0.906000 2.147041 -1.269220 33 1 0 -0.022625 0.664863 -1.741572 34 1 0 2.432136 0.424206 2.123151 35 1 0 0.034087 1.815911 1.082606 36 1 0 3.758318 2.278116 0.396409 37 1 0 1.978423 2.211098 -1.231157 38 1 0 3.501694 -1.348008 2.420506 39 1 0 5.127890 -3.129076 1.745227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3096381 0.0799406 0.0725930 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2756.3337075964 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44146240 A.U. after 14 cycles Convg = 0.8033D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007526061 RMS 0.001747709 Step number 16 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00124 0.00238 0.00345 0.00520 0.00911 Eigenvalues --- 0.01376 0.02045 0.02387 0.02464 0.02597 Eigenvalues --- 0.02659 0.02669 0.02707 0.02791 0.02808 Eigenvalues --- 0.02866 0.03167 0.03623 0.04081 0.04334 Eigenvalues --- 0.05087 0.05109 0.05230 0.05340 0.05415 Eigenvalues --- 0.05434 0.05522 0.05542 0.05718 0.05800 Eigenvalues --- 0.06033 0.06287 0.06470 0.07067 0.08128 Eigenvalues --- 0.08576 0.10235 0.11610 0.13153 0.13758 Eigenvalues --- 0.13809 0.14314 0.14551 0.14848 0.15091 Eigenvalues --- 0.15700 0.15979 0.15995 0.16003 0.16032 Eigenvalues --- 0.16125 0.16264 0.16391 0.17095 0.17594 Eigenvalues --- 0.18401 0.19738 0.20605 0.21513 0.21884 Eigenvalues --- 0.21968 0.22111 0.22406 0.23359 0.23601 Eigenvalues --- 0.24588 0.24702 0.25024 0.25497 0.26231 Eigenvalues --- 0.26266 0.27103 0.28050 0.28198 0.33610 Eigenvalues --- 0.33903 0.34201 0.34299 0.34403 0.34955 Eigenvalues --- 0.36994 0.38762 0.39091 0.42340 0.43111 Eigenvalues --- 0.45572 0.48544 0.49408 0.50319 0.51267 Eigenvalues --- 0.51448 0.52406 0.53771 0.56547 0.57186 Eigenvalues --- 0.61035 0.61566 0.65138 0.67137 0.77066 Eigenvalues --- 0.77187 0.84248 0.92209 0.93857 0.94518 Eigenvalues --- 0.95685 0.96666 0.98397 0.99864 1.00403 Eigenvalues --- 1.040971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.760 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.85397 -0.85397 Cosine: 0.760 > 0.500 Length: 1.314 GDIIS step was calculated using 2 of the last 16 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.09273355 RMS(Int)= 0.03927583 Iteration 2 RMS(Cart)= 0.02491951 RMS(Int)= 0.01522379 Iteration 3 RMS(Cart)= 0.01521227 RMS(Int)= 0.00097679 Iteration 4 RMS(Cart)= 0.00095142 RMS(Int)= 0.00020259 Iteration 5 RMS(Cart)= 0.00000218 RMS(Int)= 0.00020259 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020259 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09544 0.00114 0.00033 0.00358 0.00391 3.09935 R2 3.00335 0.00066 0.00214 0.00620 0.00834 3.01170 R3 3.03429 0.00753 0.00135 0.00908 0.01043 3.04472 R4 2.78265 0.00087 0.00045 0.00138 0.00182 2.78447 R5 3.07868 0.00216 -0.00027 0.00400 0.00373 3.08241 R6 2.99886 0.00654 -0.00199 0.00519 0.00320 3.00205 R7 3.03056 0.00606 0.00087 0.00798 0.00886 3.03941 R8 2.79030 -0.00203 0.00180 0.00091 0.00272 2.79302 R9 2.73621 0.00036 -0.00132 0.00076 -0.00056 2.73566 R10 1.85196 -0.00300 0.00468 0.00447 0.00916 1.86112 R11 1.84121 -0.00250 0.00324 0.00342 0.00666 1.84787 R12 1.84348 -0.00361 0.00385 0.00350 0.00735 1.85083 R13 2.66971 0.00404 -0.00242 0.00144 -0.00097 2.66873 R14 1.83040 0.00173 0.00118 0.00462 0.00580 1.83620 R15 2.66018 0.00545 -0.00213 0.00551 0.00338 2.66356 R16 1.83378 -0.00102 0.00029 -0.00039 -0.00011 1.83368 R17 2.66561 0.00434 -0.00163 0.00455 0.00310 2.66872 R18 2.71205 -0.00076 0.00245 0.00215 0.00433 2.71638 R19 2.29788 0.00571 -0.00360 -0.00087 -0.00447 2.29340 R20 2.29981 0.00164 -0.00117 -0.00064 -0.00181 2.29800 R21 2.76093 0.00104 -0.00375 -0.00222 -0.00597 2.75496 R22 2.66789 -0.00521 0.00616 0.00267 0.00885 2.67674 R23 2.62242 -0.00219 0.00219 0.00087 0.00307 2.62549 R24 2.62110 -0.00427 0.00489 0.00276 0.00766 2.62876 R25 2.66885 -0.00013 0.00133 0.00325 0.00457 2.67342 R26 1.92357 -0.00299 0.00279 0.00168 0.00448 1.92804 R27 2.85085 0.00070 -0.00154 -0.00044 -0.00198 2.84888 R28 2.06667 -0.00001 0.00043 0.00063 0.00106 2.06773 R29 2.06748 0.00030 -0.00027 0.00009 -0.00018 2.06730 R30 2.94571 -0.00317 0.00233 -0.00247 0.00022 2.94593 R31 2.07321 -0.00092 0.00057 -0.00101 -0.00044 2.07278 R32 2.89596 0.00003 -0.00056 0.00310 0.00226 2.89822 R33 2.07858 -0.00058 0.00001 -0.00114 -0.00112 2.07746 R34 2.92346 -0.00056 -0.00572 -0.01226 -0.01800 2.90547 R35 2.07699 -0.00184 0.00249 0.00118 0.00367 2.08066 R36 2.07080 -0.00063 0.00102 -0.00046 0.00056 2.07136 R37 2.76447 -0.00439 0.00589 0.00397 0.00983 2.77430 R38 2.54385 0.00148 -0.00148 -0.00009 -0.00159 2.54226 R39 2.05621 -0.00245 0.00310 0.00213 0.00523 2.06144 R40 2.05111 -0.00259 0.00295 0.00177 0.00472 2.05583 A1 1.73578 0.00132 -0.00403 0.00007 -0.00397 1.73181 A2 1.79200 0.00157 -0.00265 0.00018 -0.00247 1.78953 A3 2.00622 -0.00191 0.00563 -0.00036 0.00527 2.01150 A4 1.79727 -0.00178 0.00198 -0.00462 -0.00265 1.79462 A5 2.05718 -0.00022 -0.00111 -0.00072 -0.00182 2.05536 A6 2.03187 0.00123 -0.00066 0.00465 0.00398 2.03585 A7 1.76205 -0.00103 0.00176 -0.00001 0.00175 1.76380 A8 1.81664 -0.00107 0.00242 -0.00303 -0.00060 1.81604 A9 1.99170 0.00190 -0.00990 -0.00413 -0.01402 1.97769 A10 1.79832 0.00222 -0.00765 -0.00453 -0.01217 1.78614 A11 2.04332 -0.00167 0.00927 0.00458 0.01388 2.05720 A12 2.01803 -0.00038 0.00350 0.00576 0.00927 2.02729 A13 2.21090 -0.00526 0.00675 0.00335 0.01010 2.22100 A14 2.11886 -0.00494 0.00769 -0.00257 0.00512 2.12399 A15 1.90477 0.00278 -0.01177 -0.00339 -0.01516 1.88962 A16 1.98638 0.00007 0.00028 -0.00262 -0.00235 1.98403 A17 1.93144 0.00051 0.00337 0.00407 0.00744 1.93888 A18 1.90628 -0.00529 0.00022 -0.02301 -0.02280 1.88348 A19 1.90068 -0.00202 0.00083 -0.00563 -0.00480 1.89588 A20 1.90477 -0.00130 -0.00632 -0.00362 -0.01132 1.89346 A21 2.07945 0.00149 -0.00078 0.00095 -0.00012 2.07932 A22 2.08836 -0.00134 0.00209 0.00073 0.00253 2.09089 A23 2.10693 -0.00015 0.00091 0.00099 0.00159 2.10851 A24 2.25440 -0.00065 0.00282 0.00201 0.00468 2.25909 A25 2.00144 0.00047 -0.00270 -0.00207 -0.00485 1.99659 A26 2.02661 0.00019 -0.00039 -0.00026 -0.00074 2.02587 A27 1.88955 0.00106 -0.00269 -0.00074 -0.00342 1.88613 A28 1.91245 -0.00014 -0.00075 -0.00134 -0.00207 1.91038 A29 1.90138 -0.00032 0.00037 0.00124 0.00162 1.90300 A30 1.92670 -0.00102 0.00422 0.00018 0.00440 1.93110 A31 1.91850 0.00012 0.00114 0.00300 0.00413 1.92263 A32 1.91491 0.00031 -0.00234 -0.00232 -0.00467 1.91023 A33 1.92398 -0.00178 0.00164 -0.00749 -0.00586 1.91812 A34 1.86799 0.00073 -0.00471 -0.00414 -0.00921 1.85878 A35 1.93038 -0.00004 0.00370 0.00466 0.00850 1.93888 A36 2.03651 0.00136 -0.00124 0.00158 0.00052 2.03704 A37 1.83652 0.00072 0.00103 0.00641 0.00738 1.84391 A38 1.86737 -0.00102 0.00012 -0.00020 -0.00010 1.86727 A39 1.90292 0.00155 -0.00407 -0.00050 -0.00392 1.89901 A40 1.80913 -0.00039 -0.00896 -0.00716 -0.01701 1.79212 A41 1.93131 -0.00040 0.00169 -0.00158 0.00023 1.93153 A42 1.99587 -0.00165 0.00806 0.00403 0.01244 2.00831 A43 1.91839 0.00023 0.00116 0.00176 0.00257 1.92096 A44 1.90369 0.00064 0.00169 0.00284 0.00441 1.90810 A45 1.81296 0.00227 -0.01198 0.00789 -0.00406 1.80890 A46 1.94512 -0.00160 -0.00157 -0.02199 -0.02364 1.92148 A47 1.95541 -0.00010 0.00335 0.00199 0.00529 1.96070 A48 1.79609 -0.00031 -0.00049 0.00245 0.00132 1.79741 A49 1.96895 0.00028 0.00321 0.00705 0.01035 1.97930 A50 1.97319 -0.00036 0.00591 0.00287 0.00891 1.98210 A51 1.93359 -0.00007 0.01002 0.01238 0.02251 1.95610 A52 2.00020 -0.00157 -0.00591 -0.02321 -0.02845 1.97174 A53 1.96804 -0.00012 0.00360 0.00138 0.00469 1.97273 A54 1.76486 0.00106 -0.00731 -0.00244 -0.01068 1.75418 A55 1.89339 -0.00012 -0.00437 0.00268 -0.00157 1.89182 A56 1.89096 0.00099 0.00281 0.00991 0.01281 1.90377 A57 2.15322 -0.00048 0.00026 -0.00121 -0.00098 2.15224 A58 2.14320 -0.00097 0.00279 0.00370 0.00646 2.14967 A59 1.98515 0.00154 -0.00314 -0.00161 -0.00479 1.98036 A60 2.10738 -0.00062 0.00158 0.00038 0.00200 2.10938 A61 2.21485 0.00024 0.00027 0.00144 0.00175 2.21660 A62 1.96095 0.00039 -0.00186 -0.00182 -0.00376 1.95719 A63 2.15924 -0.00021 0.00101 0.00135 0.00231 2.16155 A64 1.98612 0.00140 -0.00277 0.00072 -0.00202 1.98410 A65 2.13781 -0.00119 0.00176 -0.00206 -0.00028 2.13753 A66 2.09810 -0.00089 0.00088 0.00012 0.00089 2.09899 A67 2.05699 0.00114 -0.00286 -0.00060 -0.00344 2.05355 A68 2.12798 -0.00025 0.00194 0.00041 0.00236 2.13034 D1 -2.17959 0.00114 -0.03754 -0.00277 -0.04034 -2.21993 D2 -0.33461 0.00002 -0.03724 -0.00757 -0.04480 -0.37941 D3 1.88919 0.00155 -0.03649 -0.00174 -0.03821 1.85098 D4 -2.52912 0.00050 0.03098 0.00933 0.04031 -2.48882 D5 1.91338 -0.00112 0.03444 0.01021 0.04464 1.95802 D6 -0.34971 -0.00105 0.03441 0.00851 0.04293 -0.30677 D7 1.41586 -0.00124 0.00812 -0.00827 -0.00014 1.41571 D8 -3.07003 0.00012 0.00364 -0.00945 -0.00581 -3.07585 D9 -0.79154 -0.00080 0.00336 -0.01095 -0.00760 -0.79914 D10 -2.87914 0.00268 0.03544 0.05907 0.09453 -2.78460 D11 1.54377 0.00093 0.04237 0.06475 0.10713 1.65090 D12 -0.67158 0.00098 0.04253 0.06237 0.10486 -0.56672 D13 -0.67606 0.00059 0.00834 0.00939 0.01774 -0.65831 D14 1.19868 -0.00025 0.00936 0.00492 0.01429 1.21297 D15 -2.84893 -0.00006 0.01412 0.01195 0.02605 -2.82288 D16 -1.88699 -0.00006 0.05744 0.04846 0.10591 -1.78107 D17 2.56315 0.00067 0.05724 0.05086 0.10810 2.67125 D18 0.31185 0.00132 0.04887 0.04458 0.09343 0.40528 D19 2.81620 -0.00049 -0.01168 -0.01029 -0.02197 2.79424 D20 0.71397 0.00019 -0.01474 -0.00927 -0.02402 0.68995 D21 -1.38111 0.00010 -0.01167 -0.00640 -0.01806 -1.39917 D22 -2.99497 0.00274 0.20519 0.32304 0.52835 -2.46662 D23 -1.07272 0.00288 0.19771 0.32092 0.51848 -0.55425 D24 1.15784 0.00101 0.20705 0.30843 0.51550 1.67334 D25 -2.87401 0.00157 0.00300 0.10355 0.10591 -2.76810 D26 1.42611 0.00124 0.00906 0.11265 0.12224 1.54836 D27 -0.74814 0.00128 0.00700 0.11702 0.12412 -0.62402 D28 -2.52581 -0.00100 -0.02155 -0.00379 -0.02520 -2.55101 D29 -0.29459 0.00003 -0.02536 -0.00977 -0.03480 -0.32938 D30 1.73366 -0.00079 -0.02593 -0.00992 -0.03575 1.69791 D31 2.76665 -0.00179 0.04011 0.01617 0.05629 2.82294 D32 0.63406 -0.00041 0.03785 0.01572 0.05312 0.68718 D33 -1.40460 -0.00076 0.03999 0.01704 0.05708 -1.34752 D34 1.20030 0.00060 -0.00489 0.01092 0.00591 1.20621 D35 -0.93451 0.00006 0.00107 0.02152 0.02270 -0.91181 D36 -3.00114 0.00003 0.00090 0.01624 0.01718 -2.98395 D37 -1.80297 0.00058 -0.02081 -0.01098 -0.03192 -1.83489 D38 2.34540 0.00004 -0.01485 -0.00038 -0.01514 2.33027 D39 0.27877 0.00002 -0.01502 -0.00565 -0.02065 0.25813 D40 0.13797 -0.00097 -0.00430 -0.01549 -0.01973 0.11825 D41 -3.06317 0.00073 -0.00589 0.00085 -0.00504 -3.06821 D42 3.13973 -0.00105 0.01191 0.00662 0.01857 -3.12488 D43 -0.06141 0.00065 0.01032 0.02297 0.03326 -0.02815 D44 3.05426 -0.00017 0.00786 0.00642 0.01430 3.06856 D45 -0.09276 -0.00017 0.00848 0.00713 0.01563 -0.07712 D46 0.05321 -0.00031 -0.00815 -0.01583 -0.02404 0.02917 D47 -3.09381 -0.00032 -0.00752 -0.01511 -0.02271 -3.11652 D48 3.12938 0.00100 -0.00415 0.00283 -0.00128 3.12810 D49 0.04696 -0.00072 -0.00249 -0.01322 -0.01566 0.03130 D50 -0.05540 0.00128 -0.01636 -0.00639 -0.02267 -0.07807 D51 -3.13782 -0.00043 -0.01470 -0.02243 -0.03705 3.10832 D52 3.12831 0.00020 -0.00491 -0.00537 -0.01025 3.11806 D53 -0.01738 0.00034 -0.00719 -0.00445 -0.01158 -0.02896 D54 0.03043 -0.00009 0.00746 0.00400 0.01152 0.04195 D55 -3.11527 0.00005 0.00519 0.00491 0.01019 -3.10508 D56 1.24923 0.00055 -0.00065 0.01695 0.01662 1.26585 D57 -3.01838 0.00010 -0.00966 0.01008 0.00010 -3.01828 D58 -0.87057 -0.00008 -0.00089 0.01811 0.01722 -0.85334 D59 -2.94062 0.00043 -0.00070 0.01497 0.01457 -2.92604 D60 -0.92505 -0.00002 -0.00971 0.00810 -0.00194 -0.92698 D61 1.22277 -0.00020 -0.00094 0.01613 0.01518 1.23795 D62 -0.82584 0.00023 -0.00016 0.01416 0.01432 -0.81152 D63 1.18973 -0.00022 -0.00917 0.00728 -0.00219 1.18754 D64 -2.94564 -0.00040 -0.00039 0.01531 0.01492 -2.93072 D65 1.87185 -0.00111 -0.00409 -0.02259 -0.02667 1.84518 D66 -0.15789 -0.00009 0.00252 -0.00240 0.00021 -0.15768 D67 -2.28997 0.00039 -0.00598 -0.01121 -0.01715 -2.30712 D68 -2.24761 -0.00191 -0.00668 -0.03476 -0.04142 -2.28904 D69 2.00583 -0.00089 -0.00008 -0.01456 -0.01454 1.99128 D70 -0.12625 -0.00041 -0.00857 -0.02338 -0.03191 -0.15816 D71 -0.19779 -0.00091 -0.00603 -0.02578 -0.03177 -0.22956 D72 -2.22754 0.00010 0.00057 -0.00559 -0.00489 -2.23243 D73 1.92357 0.00059 -0.00792 -0.01440 -0.02226 1.90132 D74 -2.82359 0.00064 -0.02754 0.00560 -0.02160 -2.84518 D75 -0.69603 -0.00063 -0.03379 -0.01710 -0.05062 -0.74666 D76 1.29053 0.00092 -0.03568 -0.00619 -0.04174 1.24879 D77 1.39009 -0.00012 -0.02112 0.00874 -0.01219 1.37790 D78 -2.76554 -0.00139 -0.02737 -0.01397 -0.04122 -2.80676 D79 -0.77897 0.00016 -0.02925 -0.00305 -0.03233 -0.81131 D80 -0.76565 0.00027 -0.02949 0.00136 -0.02815 -0.79379 D81 1.36191 -0.00100 -0.03574 -0.02134 -0.05718 1.30473 D82 -2.93471 0.00055 -0.03762 -0.01043 -0.04829 -2.98300 D83 0.65522 -0.00159 0.03825 0.01299 0.05132 0.70654 D84 -1.42513 -0.00142 0.03377 0.01084 0.04442 -1.38071 D85 2.86967 -0.00213 0.04092 0.00537 0.04643 2.91610 D86 2.58824 0.00023 0.02359 0.01460 0.03822 2.62646 D87 0.50790 0.00039 0.01912 0.01245 0.03132 0.53922 D88 -1.48049 -0.00031 0.02626 0.00698 0.03333 -1.44716 D89 -1.56573 0.00017 0.03026 0.02627 0.05658 -1.50915 D90 2.63711 0.00034 0.02578 0.02412 0.04968 2.68679 D91 0.64872 -0.00037 0.03292 0.01865 0.05170 0.70042 D92 3.13857 0.00032 0.00696 0.01417 0.02117 -3.12345 D93 -0.01898 0.00026 0.00203 0.00938 0.01145 -0.00753 D94 0.00139 0.00017 0.00940 0.01319 0.02260 0.02398 D95 3.12702 0.00011 0.00447 0.00841 0.01288 3.13990 D96 -0.02033 -0.00016 -0.00253 -0.00385 -0.00643 -0.02676 D97 3.13788 -0.00011 0.00262 0.00115 0.00378 -3.14152 D98 3.12714 -0.00016 -0.00319 -0.00463 -0.00787 3.11927 D99 0.00217 -0.00011 0.00196 0.00036 0.00234 0.00451 Item Value Threshold Converged? Maximum Force 0.007526 0.002500 NO RMS Force 0.001748 0.001667 NO Maximum Displacement 1.154480 0.010000 NO RMS Displacement 0.116602 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.930781 0.000000 3 O 1.640104 1.631140 0.000000 4 O 1.593721 3.865407 2.463334 0.000000 5 O 1.611198 3.037950 2.536284 2.505156 0.000000 6 O 4.065267 1.588618 2.485637 4.869468 4.540711 7 O 3.681260 1.608387 2.553711 4.077328 3.453521 8 O 6.638410 8.339817 6.962439 5.153824 7.604935 9 O 5.525764 7.835452 6.237159 4.379568 6.721779 10 O 4.484862 6.411924 5.169202 2.911518 4.955818 11 O 1.473478 3.875639 2.631129 2.626570 2.626121 12 O 3.294511 1.478003 2.598713 4.577235 2.926913 13 O 6.717424 9.134793 7.827514 5.369709 7.003795 14 O 9.870183 11.605863 10.746635 8.554836 9.557057 15 N 6.758448 8.586659 7.460600 5.220983 6.993292 16 N 8.108661 10.162908 9.092733 6.742855 8.045250 17 C 2.657066 5.259037 3.762472 1.447647 3.577894 18 C 5.846138 7.651106 6.418437 4.257363 6.361963 19 C 3.888987 6.065049 4.603819 2.392088 4.786723 20 C 6.249341 8.294452 6.881712 4.729772 7.053260 21 C 5.164650 7.517168 5.993283 3.796280 6.100086 22 C 7.049917 9.198204 8.013089 5.619675 7.200757 23 C 8.875584 10.631669 9.709235 7.496436 8.686178 24 C 7.566567 9.039159 8.096485 6.053317 7.640458 25 C 8.552854 10.016706 9.160120 7.105869 8.438623 26 H 2.135572 3.018897 2.855629 3.370352 0.984862 27 H 4.153549 2.174291 2.521878 4.687309 4.870120 28 H 3.847150 2.163289 3.081739 4.253804 3.196540 29 H 6.552660 8.312302 6.861828 5.182792 7.681261 30 H 6.260338 8.696248 7.083951 5.177772 7.416381 31 H 8.494542 10.701437 9.609018 7.220694 8.381478 32 H 2.786546 5.484649 3.897081 2.085235 3.991668 33 H 3.067284 5.790233 4.421238 2.079765 3.561164 34 H 6.222316 7.653363 6.525849 4.640847 6.762067 35 H 3.973364 5.746100 4.300223 2.556879 5.052932 36 H 7.184916 9.340333 7.918634 5.688521 7.925582 37 H 5.349627 7.926772 6.420784 4.080333 6.111073 38 H 7.527217 8.707070 7.837207 6.010003 7.671537 39 H 9.287199 10.510709 9.776937 7.867959 9.095134 6 7 8 9 10 6 O 0.000000 7 O 2.490504 0.000000 8 O 8.718033 8.107919 0.000000 9 O 8.303250 8.107800 2.728375 0.000000 10 O 7.292436 6.060295 3.159481 3.582724 0.000000 11 O 4.773097 4.956003 7.154986 5.497561 5.321289 12 O 2.627423 2.620530 9.451692 8.685667 7.266194 13 O 10.152182 8.905314 4.286484 4.244869 3.085467 14 O 12.750545 10.814913 7.441354 8.543994 6.091424 15 N 9.484427 8.004186 3.524278 4.796318 2.349749 16 N 11.264492 9.606089 5.586568 6.328155 4.217372 17 C 6.177030 5.518663 4.402614 3.191952 2.395010 18 C 8.404761 7.196178 2.337335 3.655930 1.412224 19 C 6.800055 6.051188 2.928820 2.442075 1.437446 20 C 8.912919 8.086689 1.412233 2.458090 2.382261 21 C 8.190895 7.577618 2.418718 1.409495 2.320840 22 C 10.219277 8.756762 4.335867 4.956356 3.005001 23 C 11.719651 9.876055 6.252903 7.413074 4.928413 24 C 9.917064 8.225994 4.356307 6.045995 3.311256 25 C 10.986246 9.133301 5.613174 7.200377 4.461740 26 H 4.509779 3.706986 8.514538 7.482137 5.924632 27 H 0.977849 2.773214 8.034626 7.757126 6.901257 28 H 3.326130 0.979417 8.470475 8.467193 6.129105 29 H 8.593196 8.254667 0.971676 2.161331 3.657729 30 H 9.191501 9.012697 3.265400 0.970340 4.265937 31 H 11.864347 10.233600 6.296313 6.709782 4.893450 32 H 6.259403 6.019518 4.731443 2.919046 3.343059 33 H 6.889866 5.992771 4.952992 3.732978 2.548526 34 H 8.267521 7.053752 2.252784 4.220282 2.076599 35 H 6.251995 5.722604 2.697157 2.602619 2.095315 36 H 9.997089 9.126614 2.094930 2.988486 3.231047 37 H 8.754458 8.021945 3.343539 2.096888 2.635094 38 H 9.458279 7.800956 4.164055 6.167020 3.415986 39 H 11.448112 9.494680 6.379729 8.157321 5.321564 11 12 13 14 15 11 O 0.000000 12 O 3.946106 0.000000 13 O 7.127504 9.730377 0.000000 14 O 10.697433 12.157244 4.581181 0.000000 15 N 7.568275 9.416602 2.316801 4.074974 0.000000 16 N 8.785796 10.749697 2.292415 2.290197 2.347507 17 C 3.066105 5.890514 4.270621 8.010731 4.580835 18 C 6.624028 8.595075 2.808061 5.529634 1.457862 19 C 4.445619 6.936132 3.654618 7.354126 3.525874 20 C 6.728440 9.246551 2.888752 6.438068 2.568828 21 C 5.415351 8.340853 3.020575 7.220929 3.476420 22 C 7.678205 9.861195 1.213617 3.609026 1.416472 23 C 9.713474 11.260470 3.629031 1.216048 2.861503 24 C 8.540575 9.910917 3.561245 3.582251 1.389349 25 C 9.531247 10.790048 4.079380 2.404785 2.412938 26 H 2.747989 2.439937 7.875865 10.420557 7.961597 27 H 4.888538 3.445595 9.829330 12.505078 9.069871 28 H 5.160676 2.681618 8.817898 10.455898 7.955134 29 H 6.900522 9.416180 4.768437 8.282199 4.355071 30 H 6.090506 9.475269 4.255138 8.667889 5.164203 31 H 9.052674 11.183214 2.479122 2.490493 3.257741 32 H 2.666816 6.053096 4.867705 8.909671 5.441951 33 H 3.408423 6.220522 3.752530 7.423600 4.412550 34 H 7.121845 8.727734 3.848332 5.927588 2.047220 35 H 4.593859 6.793584 4.609222 8.092286 4.115199 36 H 7.582874 10.242653 2.594907 6.069423 2.673805 37 H 5.494185 8.591239 2.317382 6.799065 3.485877 38 H 8.591499 9.694615 4.396009 4.524898 2.082720 39 H 10.351311 11.306621 5.167251 2.705012 3.403082 16 17 18 19 20 16 N 0.000000 17 C 5.980145 0.000000 18 C 3.697898 3.617091 0.000000 19 C 5.310000 1.507560 2.312577 0.000000 20 C 4.402062 3.750419 1.558918 2.361378 0.000000 21 C 5.019111 2.565950 2.423059 1.533673 1.537506 22 C 1.391080 4.754894 2.478434 3.978701 3.077804 23 C 1.414712 6.936212 4.316207 6.193771 5.263686 24 C 2.683506 5.665443 2.463501 4.620996 3.717797 25 C 2.392092 6.720357 3.723711 5.808021 4.883240 26 H 8.936570 4.395495 7.333554 5.681293 7.975279 27 H 10.978131 5.918904 7.913206 6.359051 8.352344 28 H 9.367355 5.672685 7.303403 6.280782 8.307660 29 H 6.325115 4.369212 3.107791 3.030435 1.944941 30 H 6.421595 3.882735 4.209226 3.251111 2.858486 31 H 1.020275 6.368995 4.501212 5.859351 5.024132 32 H 6.791317 1.094195 4.405410 2.152469 4.189777 33 H 5.409136 1.093967 3.770169 2.146206 4.026165 34 H 4.392555 4.262251 1.096868 2.894724 2.152310 35 H 6.142028 2.149047 2.722046 1.099344 2.698141 36 H 4.042102 4.598420 2.237448 3.335048 1.101039 37 H 4.525325 2.707830 2.835002 2.148144 2.160344 38 H 3.770938 5.800599 2.567285 4.664648 3.867908 39 H 3.384128 7.614478 4.595070 6.694791 5.800664 21 22 23 24 25 21 C 0.000000 22 C 3.633255 0.000000 23 C 6.082372 2.537066 0.000000 24 C 4.767071 2.439791 2.440472 0.000000 25 C 5.888514 2.866071 1.468098 1.345305 0.000000 26 H 6.951855 8.119087 9.587908 8.611407 9.380343 27 H 7.709034 9.882508 11.430823 9.502215 10.632823 28 H 7.807860 8.627145 9.589710 8.123988 8.917910 29 H 2.384125 5.019629 7.099164 5.282477 6.535883 30 H 1.949842 5.108692 7.592005 6.464322 7.528836 31 H 5.456212 2.036794 2.076344 3.703025 3.319473 32 H 2.781752 5.526792 7.839398 6.603488 7.678455 33 H 2.887995 4.303650 6.431932 5.526527 6.420206 34 H 3.197821 3.346286 4.723075 2.465904 3.810163 35 H 2.162566 4.816869 6.900497 5.038977 6.318416 36 H 2.220323 2.846884 4.968293 3.811575 4.785133 37 H 1.096116 3.209755 5.741838 4.863448 5.811459 38 H 4.987411 3.380196 3.452783 1.090866 2.139069 39 H 6.866396 3.953904 2.195834 2.132388 1.087898 26 27 28 29 30 26 H 0.000000 27 H 5.007913 0.000000 28 H 3.418293 3.717977 0.000000 29 H 8.539051 7.885867 8.688712 0.000000 30 H 8.147627 8.667381 9.340133 2.703017 0.000000 31 H 9.222389 11.623882 9.954170 6.955064 6.687367 32 H 4.649265 5.992568 6.265695 4.472011 3.529821 33 H 4.362599 6.740274 5.975162 5.026571 4.238793 34 H 7.738085 7.701463 7.229936 3.129731 4.860807 35 H 5.918805 5.688631 6.107905 2.678556 3.547998 36 H 8.840760 9.447725 9.301389 2.572951 3.043203 37 H 6.932752 8.369042 8.140330 3.382971 2.229892 38 H 8.647564 8.985178 7.776284 5.111122 6.698211 39 H 10.025429 11.095721 9.253170 7.331042 8.523242 31 32 33 34 35 31 H 0.000000 32 H 7.104132 0.000000 33 H 5.672146 1.786375 0.000000 34 H 5.294929 5.045154 4.587856 0.000000 35 H 6.778480 2.564920 3.051257 2.906081 0.000000 36 H 4.567057 4.982968 4.697556 2.859490 3.778226 37 H 4.785671 2.928531 2.607607 3.814786 3.053142 38 H 4.789709 6.738370 5.847900 2.095508 4.847717 39 H 4.232248 8.602670 7.353618 4.483910 7.111419 36 37 38 39 36 H 0.000000 37 H 2.439214 0.000000 38 H 4.155009 5.303584 0.000000 39 H 5.733582 6.854957 2.508426 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.981534 0.252505 -1.073234 2 15 0 -5.023687 -0.998882 0.615883 3 8 0 -3.897243 0.132648 0.282145 4 8 0 -1.538597 0.328444 -0.400839 5 8 0 -3.024914 -1.248084 -1.658308 6 8 0 -5.873748 -0.261225 1.737029 7 8 0 -4.224428 -2.107273 1.464154 8 8 0 2.360020 2.579831 2.107935 9 8 0 1.172757 3.750057 -0.051927 10 8 0 1.271185 0.191271 0.349656 11 8 0 -3.365708 1.333608 -1.997768 12 8 0 -5.736969 -1.485770 -0.583560 13 8 0 3.711099 0.661704 -1.479448 14 8 0 6.320205 -3.033165 -0.753002 15 7 0 3.540021 -0.372169 0.586806 16 7 0 4.997978 -1.188898 -1.061860 17 6 0 -0.493593 1.175207 -0.936228 18 6 0 2.466135 0.507162 1.032799 19 6 0 0.525592 1.404037 0.150803 20 6 0 2.691202 2.038438 0.846343 21 6 0 1.621765 2.421134 -0.189888 22 6 0 4.043252 -0.233161 -0.729943 23 6 0 5.492469 -2.269496 -0.294269 24 6 0 3.971468 -1.406485 1.407985 25 6 0 4.897004 -2.313601 1.046919 26 1 0 -3.870367 -1.363344 -2.150117 27 1 0 -5.333154 0.275161 2.350410 28 1 0 -4.001651 -2.882842 0.909068 29 1 0 1.889310 3.416867 1.959760 30 1 0 1.745629 4.327273 -0.581267 31 1 0 5.347881 -1.120747 -2.017834 32 1 0 -0.926592 2.124730 -1.265137 33 1 0 -0.028618 0.672068 -1.789113 34 1 0 2.364380 0.327052 2.109983 35 1 0 0.023653 1.707805 1.080502 36 1 0 3.716078 2.295362 0.536657 37 1 0 2.000152 2.198444 -1.194230 38 1 0 3.490986 -1.417949 2.387268 39 1 0 5.213579 -3.112529 1.714014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3175180 0.0784246 0.0718721 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2753.1216950074 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44273068 A.U. after 13 cycles Convg = 0.8295D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008011570 RMS 0.002392907 Step number 17 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.00D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00221 0.00274 0.00492 0.00755 0.00854 Eigenvalues --- 0.01368 0.02030 0.02385 0.02460 0.02596 Eigenvalues --- 0.02658 0.02668 0.02699 0.02790 0.02809 Eigenvalues --- 0.02866 0.03268 0.03621 0.04027 0.04244 Eigenvalues --- 0.04980 0.05122 0.05273 0.05341 0.05413 Eigenvalues --- 0.05446 0.05522 0.05553 0.05702 0.05808 Eigenvalues --- 0.06039 0.06295 0.06475 0.07372 0.08293 Eigenvalues --- 0.08562 0.10360 0.11616 0.13125 0.13748 Eigenvalues --- 0.13794 0.14269 0.14564 0.14758 0.15006 Eigenvalues --- 0.15595 0.15978 0.15987 0.16002 0.16015 Eigenvalues --- 0.16150 0.16255 0.16423 0.16936 0.17601 Eigenvalues --- 0.18233 0.19918 0.20515 0.21488 0.21795 Eigenvalues --- 0.21962 0.22099 0.22405 0.23320 0.23426 Eigenvalues --- 0.24256 0.24632 0.25008 0.25539 0.25951 Eigenvalues --- 0.26214 0.27358 0.27853 0.28199 0.33599 Eigenvalues --- 0.33900 0.34206 0.34299 0.34402 0.34947 Eigenvalues --- 0.36942 0.38715 0.38985 0.41668 0.43069 Eigenvalues --- 0.45434 0.48544 0.49386 0.50281 0.51221 Eigenvalues --- 0.51444 0.52290 0.53755 0.56556 0.57003 Eigenvalues --- 0.61035 0.61490 0.64744 0.67711 0.77062 Eigenvalues --- 0.77187 0.84068 0.92212 0.93844 0.94611 Eigenvalues --- 0.95185 0.96165 0.98396 0.99880 1.00285 Eigenvalues --- 1.040921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.55818 0.44182 Cosine: 0.974 > 0.970 Length: 1.027 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.12599459 RMS(Int)= 0.00404011 Iteration 2 RMS(Cart)= 0.00862905 RMS(Int)= 0.00016042 Iteration 3 RMS(Cart)= 0.00004115 RMS(Int)= 0.00015826 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015826 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09935 -0.00055 -0.00173 0.00878 0.00706 3.10640 R2 3.01170 -0.00206 -0.00369 0.00930 0.00561 3.01731 R3 3.04472 0.00313 -0.00461 0.01822 0.01362 3.05834 R4 2.78447 -0.00038 -0.00081 0.00182 0.00101 2.78548 R5 3.08241 0.00176 -0.00165 0.00956 0.00791 3.09032 R6 3.00205 0.00454 -0.00141 0.01708 0.01567 3.01772 R7 3.03941 0.00216 -0.00391 0.01729 0.01338 3.05279 R8 2.79302 -0.00381 -0.00120 -0.00146 -0.00266 2.79036 R9 2.73566 -0.00004 0.00025 0.00515 0.00540 2.74105 R10 1.86112 -0.00681 -0.00405 0.00044 -0.00361 1.85751 R11 1.84787 -0.00577 -0.00294 0.00145 -0.00149 1.84638 R12 1.85083 -0.00684 -0.00325 0.00006 -0.00319 1.84764 R13 2.66873 0.00558 0.00043 0.01321 0.01364 2.68238 R14 1.83620 0.00297 -0.00256 0.00460 0.00204 1.83824 R15 2.66356 0.00647 -0.00149 0.01262 0.01113 2.67469 R16 1.83368 -0.00129 0.00005 -0.00353 -0.00348 1.83019 R17 2.66872 0.00597 -0.00137 0.00919 0.00804 2.67675 R18 2.71638 -0.00183 -0.00191 -0.00167 -0.00368 2.71270 R19 2.29340 0.00801 0.00198 0.00527 0.00725 2.30065 R20 2.29800 0.00196 0.00080 0.00081 0.00161 2.29961 R21 2.75496 0.00349 0.00264 0.00393 0.00657 2.76153 R22 2.67674 -0.00766 -0.00391 -0.00757 -0.01146 2.66528 R23 2.62549 -0.00388 -0.00136 -0.00257 -0.00393 2.62156 R24 2.62876 -0.00731 -0.00338 -0.00429 -0.00766 2.62110 R25 2.67342 -0.00184 -0.00202 0.00526 0.00324 2.67666 R26 1.92804 -0.00486 -0.00198 -0.00183 -0.00381 1.92423 R27 2.84888 0.00096 0.00087 0.00069 0.00156 2.85044 R28 2.06773 -0.00019 -0.00047 0.00074 0.00028 2.06801 R29 2.06730 0.00032 0.00008 0.00036 0.00044 2.06774 R30 2.94593 -0.00041 -0.00010 -0.00865 -0.00855 2.93738 R31 2.07278 -0.00133 0.00019 -0.00354 -0.00335 2.06943 R32 2.89822 0.00001 -0.00100 0.00624 0.00507 2.90330 R33 2.07746 -0.00024 0.00050 -0.00219 -0.00170 2.07576 R34 2.90547 0.00333 0.00795 -0.00374 0.00408 2.90955 R35 2.08066 -0.00338 -0.00162 -0.00588 -0.00750 2.07316 R36 2.07136 -0.00185 -0.00025 -0.00249 -0.00274 2.06862 R37 2.77430 -0.00768 -0.00434 -0.00329 -0.00765 2.76666 R38 2.54226 0.00184 0.00070 0.00294 0.00363 2.54589 R39 2.06144 -0.00428 -0.00231 -0.00132 -0.00363 2.05781 R40 2.05583 -0.00428 -0.00208 -0.00182 -0.00390 2.05193 A1 1.73181 0.00207 0.00175 0.00311 0.00490 1.73672 A2 1.78953 0.00171 0.00109 0.01388 0.01500 1.80453 A3 2.01150 -0.00265 -0.00233 -0.01271 -0.01507 1.99642 A4 1.79462 -0.00225 0.00117 -0.01337 -0.01221 1.78241 A5 2.05536 -0.00028 0.00080 -0.00096 -0.00015 2.05521 A6 2.03585 0.00168 -0.00176 0.01059 0.00885 2.04470 A7 1.76380 -0.00065 -0.00078 -0.00985 -0.01058 1.75322 A8 1.81604 -0.00078 0.00027 -0.01200 -0.01169 1.80435 A9 1.97769 0.00321 0.00619 0.01067 0.01683 1.99452 A10 1.78614 0.00276 0.00538 0.01053 0.01590 1.80205 A11 2.05720 -0.00346 -0.00613 -0.00780 -0.01393 2.04328 A12 2.02729 -0.00091 -0.00409 0.00585 0.00179 2.02909 A13 2.22100 -0.00663 -0.00446 -0.00752 -0.01198 2.20902 A14 2.12399 -0.00595 -0.00226 -0.02529 -0.02755 2.09644 A15 1.88962 0.00445 0.00670 0.01254 0.01924 1.90885 A16 1.98403 -0.00032 0.00104 -0.00596 -0.00492 1.97911 A17 1.93888 -0.00046 -0.00329 0.00293 -0.00035 1.93852 A18 1.88348 -0.00611 0.01007 -0.03013 -0.02005 1.86343 A19 1.89588 -0.00064 0.00212 -0.00773 -0.00560 1.89028 A20 1.89346 0.00041 0.00500 0.00668 0.01088 1.90433 A21 2.07932 0.00287 0.00005 0.00242 0.00254 2.08186 A22 2.09089 -0.00210 -0.00112 -0.00175 -0.00281 2.08809 A23 2.10851 -0.00079 -0.00070 0.00019 -0.00038 2.10813 A24 2.25909 -0.00120 -0.00207 -0.00123 -0.00325 2.25583 A25 1.99659 0.00104 0.00214 0.00128 0.00338 1.99998 A26 2.02587 0.00019 0.00033 0.00030 0.00059 2.02646 A27 1.88613 0.00136 0.00151 0.00264 0.00414 1.89027 A28 1.91038 0.00007 0.00092 -0.00414 -0.00323 1.90715 A29 1.90300 -0.00043 -0.00072 0.00089 0.00016 1.90316 A30 1.93110 -0.00131 -0.00194 -0.00600 -0.00794 1.92316 A31 1.92263 -0.00028 -0.00182 0.00402 0.00220 1.92482 A32 1.91023 0.00061 0.00206 0.00261 0.00468 1.91492 A33 1.91812 -0.00181 0.00259 -0.02320 -0.02057 1.89755 A34 1.85878 0.00064 0.00407 0.00558 0.00938 1.86816 A35 1.93888 -0.00057 -0.00375 0.00828 0.00462 1.94350 A36 2.03704 0.00293 -0.00023 0.00035 0.00040 2.03743 A37 1.84391 0.00006 -0.00326 0.00961 0.00632 1.85022 A38 1.86727 -0.00135 0.00005 0.00063 0.00054 1.86781 A39 1.89901 0.00198 0.00173 0.00631 0.00851 1.90751 A40 1.79212 -0.00091 0.00752 0.01284 0.01974 1.81186 A41 1.93153 -0.00018 -0.00010 -0.00495 -0.00501 1.92652 A42 2.00831 -0.00164 -0.00550 -0.01215 -0.01747 1.99083 A43 1.92096 -0.00021 -0.00114 -0.00361 -0.00494 1.91602 A44 1.90810 0.00096 -0.00195 0.00249 0.00055 1.90866 A45 1.80890 0.00683 0.00180 0.04681 0.04881 1.85771 A46 1.92148 -0.00214 0.01044 -0.02127 -0.01139 1.91009 A47 1.96070 -0.00285 -0.00234 -0.01235 -0.01494 1.94575 A48 1.79741 -0.00245 -0.00059 0.00857 0.00753 1.80494 A49 1.97930 -0.00011 -0.00457 -0.00917 -0.01348 1.96582 A50 1.98210 0.00120 -0.00394 -0.00694 -0.01083 1.97127 A51 1.95610 -0.00189 -0.00994 -0.01043 -0.01989 1.93621 A52 1.97174 -0.00114 0.01257 -0.02211 -0.00916 1.96259 A53 1.97273 0.00091 -0.00207 -0.00242 -0.00456 1.96817 A54 1.75418 0.00256 0.00472 0.01455 0.01827 1.77245 A55 1.89182 -0.00066 0.00069 0.01162 0.01230 1.90412 A56 1.90377 0.00038 -0.00566 0.01202 0.00623 1.91000 A57 2.15224 0.00050 0.00043 -0.00432 -0.00406 2.14818 A58 2.14967 -0.00313 -0.00286 0.00312 0.00010 2.14976 A59 1.98036 0.00268 0.00212 0.00274 0.00479 1.98515 A60 2.10938 -0.00107 -0.00088 -0.00246 -0.00336 2.10602 A61 2.21660 0.00009 -0.00077 0.00306 0.00227 2.21887 A62 1.95719 0.00099 0.00166 -0.00058 0.00111 1.95829 A63 2.16155 -0.00041 -0.00102 0.00096 -0.00005 2.16150 A64 1.98410 0.00151 0.00089 0.00691 0.00779 1.99189 A65 2.13753 -0.00111 0.00012 -0.00787 -0.00776 2.12977 A66 2.09899 -0.00126 -0.00039 -0.00160 -0.00198 2.09701 A67 2.05355 0.00156 0.00152 0.00441 0.00593 2.05948 A68 2.13034 -0.00029 -0.00104 -0.00281 -0.00385 2.12649 D1 -2.21993 0.00037 0.01782 0.07984 0.09765 -2.12227 D2 -0.37941 -0.00104 0.01979 0.06985 0.08970 -0.28971 D3 1.85098 0.00072 0.01688 0.08586 0.10269 1.95367 D4 -2.48882 0.00064 -0.01781 -0.04782 -0.06564 -2.55446 D5 1.95802 -0.00121 -0.01972 -0.06020 -0.07990 1.87813 D6 -0.30677 -0.00130 -0.01897 -0.06208 -0.08106 -0.38784 D7 1.41571 -0.00213 0.00006 -0.03111 -0.03097 1.38475 D8 -3.07585 -0.00008 0.00257 -0.02760 -0.02506 -3.10090 D9 -0.79914 -0.00115 0.00336 -0.03260 -0.02930 -0.82844 D10 -2.78460 0.00248 -0.04177 0.04367 0.00197 -2.78263 D11 1.65090 -0.00005 -0.04733 0.03884 -0.00853 1.64237 D12 -0.56672 -0.00038 -0.04633 0.03339 -0.01297 -0.57969 D13 -0.65831 0.00069 -0.00784 -0.00203 -0.00979 -0.66810 D14 1.21297 0.00044 -0.00631 -0.01473 -0.02105 1.19192 D15 -2.82288 -0.00086 -0.01151 -0.00344 -0.01502 -2.83791 D16 -1.78107 -0.00044 -0.04679 -0.03411 -0.08095 -1.86203 D17 2.67125 -0.00040 -0.04776 -0.02338 -0.07108 2.60017 D18 0.40528 0.00251 -0.04128 -0.02585 -0.06716 0.33812 D19 2.79424 -0.00039 0.00971 0.00487 0.01458 2.80881 D20 0.68995 0.00034 0.01061 0.01299 0.02360 0.71355 D21 -1.39917 -0.00018 0.00798 0.01176 0.01974 -1.37943 D22 -2.46662 -0.00009 -0.23344 0.07293 -0.16024 -2.62686 D23 -0.55425 -0.00045 -0.22907 0.09660 -0.13284 -0.68708 D24 1.67334 -0.00279 -0.22776 0.06070 -0.16696 1.50638 D25 -2.76810 0.00111 -0.04679 0.14588 0.09888 -2.66923 D26 1.54836 -0.00019 -0.05401 0.14790 0.09407 1.64242 D27 -0.62402 -0.00053 -0.05484 0.15143 0.09662 -0.52740 D28 -2.55101 -0.00178 0.01113 0.02683 0.03821 -2.51279 D29 -0.32938 0.00113 0.01537 0.01603 0.03174 -0.29764 D30 1.69791 -0.00041 0.01580 0.02429 0.04031 1.73822 D31 2.82294 -0.00283 -0.02487 -0.04956 -0.07431 2.74863 D32 0.68718 -0.00138 -0.02347 -0.04550 -0.06910 0.61808 D33 -1.34752 -0.00193 -0.02522 -0.05306 -0.07810 -1.42562 D34 1.20621 0.00107 -0.00261 0.02831 0.02565 1.23186 D35 -0.91181 -0.00046 -0.01003 0.03939 0.02938 -0.88243 D36 -2.98395 -0.00054 -0.00759 0.03139 0.02383 -2.96012 D37 -1.83489 0.00132 0.01410 0.01867 0.03272 -1.80217 D38 2.33027 -0.00021 0.00669 0.02974 0.03645 2.36672 D39 0.25813 -0.00029 0.00912 0.02175 0.03090 0.28903 D40 0.11825 -0.00059 0.00872 -0.02156 -0.01282 0.10543 D41 -3.06821 0.00048 0.00223 0.01591 0.01817 -3.05004 D42 -3.12488 -0.00092 -0.00821 -0.01193 -0.02011 3.13820 D43 -0.02815 0.00015 -0.01469 0.02554 0.01087 -0.01728 D44 3.06856 -0.00009 -0.00632 -0.00326 -0.00954 3.05902 D45 -0.07712 -0.00014 -0.00691 -0.00596 -0.01286 -0.08998 D46 0.02917 -0.00004 0.01062 -0.01320 -0.00253 0.02664 D47 -3.11652 -0.00009 0.01003 -0.01590 -0.00585 -3.12236 D48 3.12810 0.00081 0.00057 0.01451 0.01511 -3.13998 D49 0.03130 -0.00036 0.00692 -0.02268 -0.01579 0.01551 D50 -0.07807 0.00130 0.01002 0.02143 0.03147 -0.04660 D51 3.10832 0.00013 0.01637 -0.01576 0.00057 3.10889 D52 3.11806 0.00016 0.00453 0.00412 0.00863 3.12669 D53 -0.02896 0.00035 0.00511 0.00532 0.01040 -0.01855 D54 0.04195 -0.00037 -0.00509 -0.00292 -0.00802 0.03393 D55 -3.10508 -0.00018 -0.00450 -0.00173 -0.00624 -3.11132 D56 1.26585 0.00057 -0.00734 -0.00710 -0.01421 1.25164 D57 -3.01828 -0.00020 -0.00005 0.00604 0.00574 -3.01254 D58 -0.85334 -0.00033 -0.00761 -0.00276 -0.01034 -0.86368 D59 -2.92604 0.00073 -0.00644 -0.01408 -0.02028 -2.94632 D60 -0.92698 -0.00004 0.00086 -0.00094 -0.00034 -0.92732 D61 1.23795 -0.00018 -0.00671 -0.00973 -0.01641 1.22154 D62 -0.81152 0.00044 -0.00632 -0.01208 -0.01818 -0.82970 D63 1.18754 -0.00033 0.00097 0.00106 0.00176 1.18930 D64 -2.93072 -0.00046 -0.00659 -0.00774 -0.01431 -2.94502 D65 1.84518 -0.00163 0.01178 0.01402 0.02598 1.87117 D66 -0.15768 -0.00088 -0.00009 0.01692 0.01675 -0.14093 D67 -2.30712 -0.00065 0.00758 0.02482 0.03245 -2.27468 D68 -2.28904 -0.00149 0.01830 -0.01173 0.00673 -2.28230 D69 1.99128 -0.00074 0.00643 -0.00883 -0.00250 1.98879 D70 -0.15816 -0.00051 0.01410 -0.00093 0.01320 -0.14496 D71 -0.22956 -0.00060 0.01404 0.00121 0.01546 -0.21411 D72 -2.23243 0.00015 0.00216 0.00411 0.00623 -2.22620 D73 1.90132 0.00037 0.00983 0.01201 0.02192 1.92324 D74 -2.84518 0.00022 0.00954 0.07414 0.08381 -2.76137 D75 -0.74666 -0.00048 0.02237 0.05198 0.07450 -0.67216 D76 1.24879 0.00086 0.01844 0.07599 0.09454 1.34333 D77 1.37790 -0.00076 0.00539 0.06427 0.06970 1.44761 D78 -2.80676 -0.00146 0.01821 0.04211 0.06040 -2.74636 D79 -0.81131 -0.00013 0.01429 0.06611 0.08044 -0.73087 D80 -0.79379 -0.00003 0.01244 0.07613 0.08854 -0.70525 D81 1.30473 -0.00073 0.02526 0.05397 0.07923 1.38397 D82 -2.98300 0.00061 0.02134 0.07798 0.09928 -2.88373 D83 0.70654 -0.00626 -0.02267 -0.10378 -0.12639 0.58015 D84 -1.38071 -0.00503 -0.01962 -0.09009 -0.10956 -1.49027 D85 2.91610 -0.00560 -0.02051 -0.11402 -0.13434 2.78176 D86 2.62646 -0.00050 -0.01689 -0.05487 -0.07195 2.55451 D87 0.53922 0.00072 -0.01384 -0.04118 -0.05511 0.48410 D88 -1.44716 0.00015 -0.01473 -0.06511 -0.07990 -1.52706 D89 -1.50915 -0.00161 -0.02500 -0.06425 -0.08942 -1.59857 D90 2.68679 -0.00038 -0.02195 -0.05056 -0.07259 2.61420 D91 0.70042 -0.00095 -0.02284 -0.07449 -0.09737 0.60305 D92 -3.12345 0.00007 -0.00935 0.01130 0.00193 -3.12152 D93 -0.00753 0.00022 -0.00506 0.01126 0.00620 -0.00133 D94 0.02398 -0.00014 -0.00998 0.01004 0.00003 0.02402 D95 3.13990 0.00002 -0.00569 0.01000 0.00431 -3.13898 D96 -0.02676 0.00000 0.00284 -0.00622 -0.00336 -0.03013 D97 -3.14152 -0.00018 -0.00167 -0.00628 -0.00795 3.13371 D98 3.11927 0.00005 0.00348 -0.00333 0.00017 3.11944 D99 0.00451 -0.00013 -0.00103 -0.00339 -0.00442 0.00009 Item Value Threshold Converged? Maximum Force 0.008012 0.002500 NO RMS Force 0.002393 0.001667 NO Maximum Displacement 0.680205 0.010000 NO RMS Displacement 0.128933 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.929101 0.000000 3 O 1.643838 1.635328 0.000000 4 O 1.596692 3.831097 2.473586 0.000000 5 O 1.618403 3.032866 2.560036 2.500837 0.000000 6 O 4.065351 1.596909 2.484336 4.874116 4.538488 7 O 3.666231 1.615465 2.550852 3.985451 3.490041 8 O 6.782136 8.580346 7.219740 5.294581 7.721115 9 O 5.514264 7.867981 6.285818 4.378179 6.676921 10 O 4.489379 6.370564 5.198148 2.916531 4.937684 11 O 1.474014 3.905974 2.622180 2.629480 2.639944 12 O 3.310781 1.476597 2.615397 4.545583 2.887964 13 O 6.578138 8.971958 7.747485 5.276324 6.777501 14 O 9.686902 11.326015 10.602201 8.422994 9.271559 15 N 6.713975 8.515457 7.472491 5.191521 6.895307 16 N 7.944453 9.935977 8.978063 6.626005 7.783612 17 C 2.641510 5.237847 3.785368 1.450503 3.518284 18 C 5.868092 7.671218 6.500710 4.283051 6.351713 19 C 3.889078 6.071517 4.655502 2.398643 4.757778 20 C 6.265765 8.353645 6.985382 4.757693 7.020996 21 C 5.143797 7.526544 6.040313 3.795561 6.035271 22 C 6.938372 9.047890 7.955684 5.543718 7.008877 23 C 8.724133 10.401376 9.601064 7.385480 8.444875 24 C 7.524681 8.958053 8.106484 6.019263 7.553077 25 C 8.464111 9.863728 9.116787 7.037134 8.287026 26 H 2.154211 3.026391 2.876596 3.374475 0.982954 27 H 4.152467 2.178033 2.516284 4.707647 4.883522 28 H 3.878445 2.168254 3.114169 4.194311 3.280924 29 H 6.824128 8.725319 7.276501 5.447259 7.911438 30 H 6.165852 8.662079 7.061555 5.121109 7.286070 31 H 8.294386 10.431764 9.457025 7.082401 8.068442 32 H 2.764842 5.493753 3.926081 2.085508 3.927178 33 H 3.039601 5.725600 4.418103 2.082530 3.460242 34 H 6.310791 7.761766 6.684692 4.718465 6.837420 35 H 3.983792 5.796504 4.376314 2.563342 5.059519 36 H 7.146246 9.352178 7.980368 5.672235 7.817531 37 H 5.287225 7.886565 6.422163 4.063530 6.000178 38 H 7.546147 8.703181 7.911748 6.021496 7.666034 39 H 9.207149 10.360090 9.738463 7.802464 8.961157 6 7 8 9 10 6 O 0.000000 7 O 2.518407 0.000000 8 O 9.079294 8.258046 0.000000 9 O 8.417516 8.041890 2.662589 0.000000 10 O 7.322636 5.931628 3.225047 3.577767 0.000000 11 O 4.778310 4.963619 7.233381 5.457056 5.320818 12 O 2.622345 2.626926 9.651011 8.718708 7.199218 13 O 10.089134 8.681426 4.269798 4.277380 3.087000 14 O 12.580405 10.485433 7.478399 8.568483 6.058222 15 N 9.516437 7.857956 3.564786 4.802037 2.338957 16 N 11.145489 9.322673 5.604676 6.354879 4.195345 17 C 6.213716 5.427426 4.486342 3.202785 2.401384 18 C 8.520512 7.131571 2.383227 3.639782 1.416476 19 C 6.882280 5.971513 3.019060 2.432648 1.435497 20 C 9.083924 8.056319 1.419454 2.457260 2.390145 21 C 8.289094 7.502089 2.416642 1.415385 2.339671 22 C 10.172167 8.541240 4.344705 4.982107 3.000998 23 C 11.598587 9.588139 6.290514 7.433643 4.897113 24 C 9.941321 8.071687 4.417625 6.043265 3.281160 25 C 10.941278 8.914372 5.672309 7.209205 4.429418 26 H 4.498349 3.771117 8.638968 7.452212 5.909518 27 H 0.977062 2.789312 8.443020 7.893086 6.970127 28 H 3.334961 0.977730 8.597059 8.408277 6.002182 29 H 9.140209 8.570278 0.972755 2.108381 3.790092 30 H 9.242766 8.901343 3.220742 0.968497 4.277010 31 H 11.701034 9.915953 6.299763 6.743347 4.875114 32 H 6.321923 5.957758 4.796677 2.928482 3.345467 33 H 6.882541 5.868382 5.000384 3.760648 2.567208 34 H 8.474092 7.076753 2.312296 4.181989 2.082140 35 H 6.380004 5.686205 2.858713 2.554425 2.089388 36 H 10.136328 9.053896 2.087829 3.015695 3.217808 37 H 8.793971 7.920445 3.330273 2.097815 2.714410 38 H 9.557733 7.720330 4.247890 6.157758 3.392066 39 H 11.403831 9.280401 6.441968 8.157485 5.282420 11 12 13 14 15 11 O 0.000000 12 O 4.037751 0.000000 13 O 6.985395 9.499934 0.000000 14 O 10.527069 11.761008 4.580983 0.000000 15 N 7.513348 9.280087 2.312130 4.071729 0.000000 16 N 8.628859 10.428068 2.292147 2.290274 2.342707 17 C 3.051443 5.861135 4.167138 7.886180 4.533235 18 C 6.621630 8.570383 2.803847 5.528966 1.461339 19 C 4.425074 6.925538 3.613527 7.304974 3.512840 20 C 6.709076 9.261868 2.864609 6.440407 2.568165 21 C 5.365397 8.326498 3.016185 7.221544 3.483261 22 C 7.566343 9.636437 1.217454 3.604569 1.410405 23 C 9.570827 10.927869 3.629839 1.216902 2.857697 24 C 8.489751 9.755763 3.556486 3.581298 1.387270 25 C 9.443022 10.546534 4.078591 2.403171 2.412750 26 H 2.790138 2.422222 7.641462 10.103881 7.857947 27 H 4.868405 3.441222 9.831518 12.429070 9.165925 28 H 5.223424 2.678065 8.574887 10.072950 7.781463 29 H 7.091337 9.786889 4.706819 8.275409 4.383579 30 H 5.947525 9.429429 4.322132 8.750872 5.216340 31 H 8.862786 10.811574 2.479053 2.488927 3.251350 32 H 2.632747 6.067538 4.762180 8.789044 5.395426 33 H 3.406294 6.135398 3.616154 7.257794 4.337348 34 H 7.172187 8.791490 3.841383 5.934555 2.053653 35 H 4.561172 6.831376 4.593741 8.084575 4.142895 36 H 7.509970 10.194976 2.533153 6.061623 2.655430 37 H 5.396946 8.518546 2.355607 6.845411 3.543857 38 H 8.592247 9.624468 4.393133 4.518968 2.084543 39 H 10.271208 11.062375 5.164422 2.708421 3.399203 16 17 18 19 20 16 N 0.000000 17 C 5.862885 0.000000 18 C 3.696119 3.617613 0.000000 19 C 5.263592 1.508386 2.323456 0.000000 20 C 4.395580 3.749399 1.554392 2.382968 0.000000 21 C 5.018518 2.554542 2.428422 1.536358 1.539665 22 C 1.387026 4.669366 2.478090 3.948356 3.065274 23 C 1.416429 6.826704 4.315032 6.150611 5.265567 24 C 2.680112 5.614699 2.462744 4.603460 3.725120 25 C 2.391010 6.644137 3.725476 5.780360 4.893274 26 H 8.655398 4.351265 7.324225 5.661879 7.947849 27 H 10.940848 5.979668 8.079487 6.473643 8.574876 28 H 9.045346 5.598965 7.222980 6.207189 8.257982 29 H 6.298138 4.551843 3.175978 3.216283 1.938489 30 H 6.498859 3.830719 4.230887 3.225001 2.895186 31 H 1.018258 6.235293 4.497872 5.806170 5.011467 32 H 6.677238 1.094341 4.400499 2.147594 4.183481 33 H 5.251387 1.094200 3.754467 2.148689 3.996858 34 H 4.394384 4.299219 1.095096 2.926297 2.147492 35 H 6.132853 2.145512 2.767562 1.098446 2.765451 36 H 4.015861 4.550716 2.220850 3.330232 1.097068 37 H 4.570469 2.672736 2.888484 2.158521 2.165746 38 H 3.766082 5.786931 2.571943 4.668036 3.885357 39 H 3.383618 7.540913 4.591963 6.665520 5.808937 21 22 23 24 25 21 C 0.000000 22 C 3.637645 0.000000 23 C 6.084348 2.533011 0.000000 24 C 4.771511 2.432435 2.437170 0.000000 25 C 5.894564 2.861186 1.464052 1.347226 0.000000 26 H 6.895113 7.917328 9.323641 8.514787 9.212146 27 H 7.844703 9.905003 11.396044 9.595471 10.666945 28 H 7.731564 8.384316 9.254307 7.932783 8.652700 29 H 2.404105 4.993068 7.099553 5.337946 6.576159 30 H 1.949963 5.178082 7.669575 6.515445 7.595747 31 H 5.452309 2.033746 2.076659 3.697780 3.316124 32 H 2.758062 5.442787 7.734618 6.555981 7.607221 33 H 2.875859 4.184730 6.283353 5.446363 6.309391 34 H 3.198977 3.344688 4.728392 2.475554 3.821546 35 H 2.164661 4.819884 6.898940 5.067280 6.336505 36 H 2.211595 2.804148 4.959474 3.813760 4.790360 37 H 1.094666 3.265026 5.792291 4.918511 5.867851 38 H 4.999027 3.374622 3.444976 1.088945 2.134671 39 H 6.868694 3.947008 2.194338 2.130132 1.085833 26 27 28 29 30 26 H 0.000000 27 H 5.006548 0.000000 28 H 3.533640 3.726696 0.000000 29 H 8.782525 8.479101 8.973856 0.000000 30 H 8.023101 8.747932 9.235130 2.596292 0.000000 31 H 8.884112 11.545834 9.598589 6.903248 6.767970 32 H 4.603503 6.068961 6.224771 4.635768 3.447209 33 H 4.275957 6.764516 5.864471 5.145930 4.205930 34 H 7.815162 7.956470 7.232961 3.228910 4.863732 35 H 5.934144 5.845353 6.078436 2.974973 3.495637 36 H 8.733504 9.649644 9.199265 2.490983 3.122781 37 H 6.821914 8.449196 8.043541 3.338956 2.203091 38 H 8.636068 9.147531 7.659753 5.209667 6.741680 39 H 9.873197 11.131566 8.988516 7.380608 8.584375 31 32 33 34 35 31 H 0.000000 32 H 6.971104 0.000000 33 H 5.496485 1.789639 0.000000 34 H 5.293848 5.073496 4.604918 0.000000 35 H 6.757895 2.548400 3.050860 2.983628 0.000000 36 H 4.530112 4.934004 4.606196 2.851386 3.832277 37 H 4.822066 2.854547 2.580744 3.857916 3.052626 38 H 4.783089 6.726651 5.807521 2.114104 4.899258 39 H 4.230531 8.534068 7.246829 4.491004 7.128783 36 37 38 39 36 H 0.000000 37 H 2.409302 0.000000 38 H 4.171569 5.362989 0.000000 39 H 5.741325 6.908389 2.497520 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.957509 0.301676 -1.043796 2 15 0 -4.970965 -1.034897 0.611258 3 8 0 -3.927547 0.179307 0.277665 4 8 0 -1.536138 0.382946 -0.320938 5 8 0 -2.948745 -1.201743 -1.642865 6 8 0 -5.939764 -0.306829 1.651192 7 8 0 -4.103568 -2.027172 1.545464 8 8 0 2.587815 2.794389 1.961722 9 8 0 1.206677 3.787430 -0.086621 10 8 0 1.266236 0.254811 0.476832 11 8 0 -3.321384 1.391584 -1.967057 12 8 0 -5.597914 -1.641174 -0.580254 13 8 0 3.598493 0.545881 -1.524524 14 8 0 6.051453 -3.247413 -0.763400 15 7 0 3.518132 -0.365499 0.598887 16 7 0 4.813669 -1.347925 -1.087736 17 6 0 -0.471556 1.182539 -0.896503 18 6 0 2.512837 0.589513 1.060240 19 6 0 0.546924 1.461258 0.180641 20 6 0 2.775585 2.088657 0.744540 21 6 0 1.645862 2.450340 -0.237030 22 6 0 3.946324 -0.321497 -0.744228 23 6 0 5.298720 -2.415131 -0.292709 24 6 0 3.941444 -1.379030 1.446284 25 6 0 4.792523 -2.356980 1.079819 26 1 0 -3.776193 -1.355096 -2.150813 27 1 0 -5.471503 0.295926 2.261168 28 1 0 -3.846957 -2.834585 1.057414 29 1 0 2.281561 3.686651 1.724384 30 1 0 1.690892 4.339498 -0.718081 31 1 0 5.107477 -1.345958 -2.062683 32 1 0 -0.888574 2.121259 -1.273973 33 1 0 -0.011560 0.625954 -1.718629 34 1 0 2.481775 0.492259 2.150567 35 1 0 0.042294 1.836661 1.081199 36 1 0 3.775664 2.263582 0.328846 37 1 0 1.964176 2.221419 -1.259069 38 1 0 3.530419 -1.318378 2.452853 39 1 0 5.108140 -3.131082 1.772773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3049403 0.0807401 0.0728889 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2755.6252909897 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44560184 A.U. after 13 cycles Convg = 0.8274D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005679032 RMS 0.001499161 Step number 18 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 5.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00229 0.00288 0.00465 0.00738 0.00827 Eigenvalues --- 0.01384 0.02036 0.02387 0.02471 0.02595 Eigenvalues --- 0.02660 0.02665 0.02705 0.02791 0.02808 Eigenvalues --- 0.02851 0.03311 0.03679 0.04061 0.04391 Eigenvalues --- 0.04874 0.05173 0.05308 0.05350 0.05416 Eigenvalues --- 0.05441 0.05523 0.05654 0.05732 0.05832 Eigenvalues --- 0.06097 0.06377 0.06493 0.07024 0.08096 Eigenvalues --- 0.08657 0.10379 0.11629 0.13747 0.13793 Eigenvalues --- 0.14111 0.14280 0.14583 0.14776 0.15223 Eigenvalues --- 0.15704 0.15936 0.15984 0.15997 0.16005 Eigenvalues --- 0.16138 0.16185 0.16298 0.16550 0.17539 Eigenvalues --- 0.18325 0.20009 0.20665 0.21496 0.21813 Eigenvalues --- 0.21981 0.22103 0.22410 0.22888 0.23404 Eigenvalues --- 0.23954 0.24633 0.25004 0.25581 0.25807 Eigenvalues --- 0.26361 0.27196 0.27839 0.28200 0.33634 Eigenvalues --- 0.33915 0.34225 0.34301 0.34408 0.34845 Eigenvalues --- 0.37095 0.38349 0.38924 0.41246 0.43301 Eigenvalues --- 0.45515 0.48544 0.49311 0.50335 0.51272 Eigenvalues --- 0.51445 0.51959 0.53772 0.55429 0.56833 Eigenvalues --- 0.61032 0.61591 0.63512 0.67366 0.77042 Eigenvalues --- 0.77188 0.80218 0.92105 0.93789 0.93927 Eigenvalues --- 0.94975 0.96278 0.98394 0.99799 1.00068 Eigenvalues --- 1.033361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.03973 -0.04207 0.00234 Cosine: 0.998 > 0.840 Length: 1.000 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.06263911 RMS(Int)= 0.00194900 Iteration 2 RMS(Cart)= 0.00251792 RMS(Int)= 0.00009077 Iteration 3 RMS(Cart)= 0.00001742 RMS(Int)= 0.00008971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008971 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10640 -0.00231 0.00027 -0.00027 0.00000 3.10641 R2 3.01731 -0.00245 0.00020 -0.00177 -0.00156 3.01575 R3 3.05834 -0.00305 0.00052 -0.00137 -0.00085 3.05749 R4 2.78548 -0.00112 0.00004 -0.00001 0.00003 2.78551 R5 3.09032 0.00013 0.00031 0.00186 0.00216 3.09248 R6 3.01772 -0.00100 0.00061 -0.00070 -0.00009 3.01763 R7 3.05279 -0.00289 0.00051 -0.00175 -0.00124 3.05155 R8 2.79036 -0.00273 -0.00011 -0.00141 -0.00152 2.78884 R9 2.74105 -0.00054 0.00022 -0.00038 -0.00017 2.74089 R10 1.85751 -0.00568 -0.00016 -0.00562 -0.00579 1.85173 R11 1.84638 -0.00478 -0.00007 -0.00480 -0.00487 1.84151 R12 1.84764 -0.00535 -0.00014 -0.00590 -0.00604 1.84160 R13 2.68238 -0.00161 0.00054 0.00012 0.00067 2.68305 R14 1.83824 0.00127 0.00007 0.00453 0.00459 1.84283 R15 2.67469 0.00473 0.00043 0.01244 0.01288 2.68757 R16 1.83019 0.00066 -0.00014 0.00163 0.00149 1.83168 R17 2.67675 0.00267 0.00031 0.00701 0.00739 2.68415 R18 2.71270 -0.00197 -0.00016 -0.00623 -0.00648 2.70622 R19 2.30065 0.00389 0.00030 0.00522 0.00552 2.30618 R20 2.29961 0.00088 0.00007 0.00195 0.00201 2.30163 R21 2.76153 0.00125 0.00027 -0.00004 0.00023 2.76176 R22 2.66528 -0.00441 -0.00048 -0.00926 -0.00974 2.65554 R23 2.62156 -0.00295 -0.00016 -0.00418 -0.00435 2.61721 R24 2.62110 -0.00523 -0.00032 -0.00744 -0.00775 2.61334 R25 2.67666 -0.00219 0.00012 -0.00226 -0.00214 2.67453 R26 1.92423 -0.00328 -0.00016 -0.00447 -0.00463 1.91960 R27 2.85044 0.00070 0.00007 0.00336 0.00343 2.85387 R28 2.06801 -0.00032 0.00001 -0.00080 -0.00079 2.06722 R29 2.06774 0.00022 0.00002 0.00049 0.00051 2.06825 R30 2.93738 -0.00287 -0.00034 -0.01366 -0.01387 2.92351 R31 2.06943 0.00023 -0.00013 0.00011 -0.00002 2.06941 R32 2.90330 -0.00057 0.00020 0.00130 0.00140 2.90469 R33 2.07576 0.00037 -0.00006 0.00098 0.00092 2.07668 R34 2.90955 0.00322 0.00020 0.01166 0.01185 2.92140 R35 2.07316 -0.00090 -0.00031 -0.00333 -0.00363 2.06953 R36 2.06862 -0.00114 -0.00011 -0.00130 -0.00141 2.06721 R37 2.76666 -0.00552 -0.00033 -0.00881 -0.00913 2.75752 R38 2.54589 0.00066 0.00015 0.00212 0.00226 2.54815 R39 2.05781 -0.00300 -0.00016 -0.00483 -0.00498 2.05283 R40 2.05193 -0.00292 -0.00017 -0.00479 -0.00496 2.04697 A1 1.73672 0.00167 0.00020 0.00449 0.00470 1.74141 A2 1.80453 0.00007 0.00060 0.00049 0.00109 1.80562 A3 1.99642 -0.00133 -0.00061 -0.00290 -0.00351 1.99291 A4 1.78241 -0.00109 -0.00048 -0.00485 -0.00533 1.77709 A5 2.05521 -0.00027 -0.00000 -0.00235 -0.00234 2.05286 A6 2.04470 0.00109 0.00034 0.00515 0.00549 2.05019 A7 1.75322 0.00029 -0.00042 0.00312 0.00271 1.75593 A8 1.80435 0.00091 -0.00046 0.00753 0.00705 1.81140 A9 1.99452 0.00181 0.00070 0.00651 0.00721 2.00173 A10 1.80205 0.00044 0.00066 -0.00463 -0.00401 1.79804 A11 2.04328 -0.00242 -0.00059 -0.00946 -0.01008 2.03320 A12 2.02909 -0.00070 0.00005 -0.00156 -0.00158 2.02750 A13 2.20902 -0.00244 -0.00050 -0.01377 -0.01427 2.19475 A14 2.09644 -0.00247 -0.00111 -0.00615 -0.00726 2.08918 A15 1.90885 0.00309 0.00080 0.01556 0.01636 1.92521 A16 1.97911 -0.00038 -0.00019 0.00184 0.00165 1.98076 A17 1.93852 -0.00111 -0.00003 -0.00257 -0.00260 1.93592 A18 1.86343 -0.00424 -0.00074 -0.03137 -0.03212 1.83131 A19 1.89028 0.00028 -0.00021 0.00535 0.00514 1.89541 A20 1.90433 0.00051 0.00046 0.00722 0.00704 1.91137 A21 2.08186 0.00207 0.00010 0.00024 0.00033 2.08219 A22 2.08809 -0.00158 -0.00012 -0.00165 -0.00178 2.08631 A23 2.10813 -0.00052 -0.00002 0.00048 0.00043 2.10856 A24 2.25583 -0.00077 -0.00014 -0.00408 -0.00424 2.25159 A25 1.99998 0.00073 0.00015 0.00370 0.00383 2.00381 A26 2.02646 0.00005 0.00003 0.00077 0.00078 2.02725 A27 1.89027 0.00116 0.00017 0.00456 0.00473 1.89500 A28 1.90715 0.00014 -0.00012 0.00408 0.00396 1.91111 A29 1.90316 -0.00041 0.00000 -0.00200 -0.00200 1.90116 A30 1.92316 -0.00088 -0.00033 -0.00389 -0.00422 1.91893 A31 1.92482 -0.00041 0.00008 -0.00302 -0.00295 1.92188 A32 1.91492 0.00042 0.00020 0.00040 0.00059 1.91551 A33 1.89755 0.00005 -0.00080 -0.00323 -0.00402 1.89353 A34 1.86816 -0.00000 0.00039 0.00976 0.00999 1.87816 A35 1.94350 -0.00056 0.00016 -0.00690 -0.00670 1.93680 A36 2.03743 0.00140 0.00001 0.00253 0.00268 2.04011 A37 1.85022 -0.00055 0.00023 0.00051 0.00071 1.85093 A38 1.86781 -0.00041 0.00002 -0.00349 -0.00350 1.86431 A39 1.90751 0.00094 0.00035 0.00489 0.00552 1.91303 A40 1.81186 0.00009 0.00082 0.01077 0.01123 1.82309 A41 1.92652 -0.00019 -0.00020 0.00109 0.00093 1.92745 A42 1.99083 -0.00125 -0.00072 -0.01115 -0.01179 1.97904 A43 1.91602 0.00042 -0.00020 -0.00051 -0.00088 1.91515 A44 1.90866 -0.00003 0.00001 -0.00434 -0.00431 1.90434 A45 1.85771 -0.00115 0.00195 0.00345 0.00541 1.86312 A46 1.91009 0.00098 -0.00040 0.01015 0.00976 1.91985 A47 1.94575 0.00009 -0.00061 -0.00250 -0.00314 1.94261 A48 1.80494 -0.00026 0.00030 -0.00084 -0.00079 1.80415 A49 1.96582 0.00060 -0.00056 -0.00659 -0.00707 1.95875 A50 1.97127 -0.00031 -0.00045 -0.00281 -0.00322 1.96805 A51 1.93621 -0.00108 -0.00084 -0.01905 -0.01970 1.91651 A52 1.96259 0.00076 -0.00030 -0.00291 -0.00295 1.95964 A53 1.96817 -0.00080 -0.00019 -0.01403 -0.01420 1.95398 A54 1.77245 -0.00011 0.00075 0.01085 0.01107 1.78352 A55 1.90412 0.00113 0.00049 0.01670 0.01699 1.92112 A56 1.91000 0.00023 0.00022 0.01185 0.01185 1.92185 A57 2.14818 0.00141 -0.00016 0.00053 0.00037 2.14855 A58 2.14976 -0.00298 -0.00001 -0.00428 -0.00430 2.14546 A59 1.98515 0.00157 0.00020 0.00376 0.00395 1.98910 A60 2.10602 -0.00073 -0.00014 -0.00242 -0.00257 2.10345 A61 2.21887 -0.00017 0.00009 -0.00091 -0.00083 2.21803 A62 1.95829 0.00089 0.00005 0.00336 0.00340 1.96169 A63 2.16150 -0.00047 -0.00001 -0.00207 -0.00209 2.15941 A64 1.99189 0.00066 0.00031 0.00454 0.00486 1.99676 A65 2.12977 -0.00019 -0.00031 -0.00249 -0.00279 2.12698 A66 2.09701 -0.00069 -0.00008 -0.00144 -0.00155 2.09546 A67 2.05948 0.00088 0.00024 0.00466 0.00489 2.06438 A68 2.12649 -0.00018 -0.00016 -0.00304 -0.00321 2.12328 D1 -2.12227 -0.00091 0.00397 -0.05853 -0.05456 -2.17683 D2 -0.28971 -0.00157 0.00367 -0.06222 -0.05855 -0.34826 D3 1.95367 -0.00100 0.00417 -0.05716 -0.05300 1.90067 D4 -2.55446 -0.00027 -0.00270 0.02525 0.02254 -2.53191 D5 1.87813 -0.00054 -0.00328 0.02466 0.02140 1.89952 D6 -0.38784 -0.00085 -0.00332 0.02365 0.02032 -0.36752 D7 1.38475 -0.00222 -0.00123 -0.01864 -0.01986 1.36488 D8 -3.10090 -0.00075 -0.00098 -0.01516 -0.01614 -3.11704 D9 -0.82844 -0.00127 -0.00115 -0.01874 -0.01990 -0.84834 D10 -2.78263 0.00052 -0.00014 0.02956 0.02943 -2.75321 D11 1.64237 -0.00028 -0.00059 0.03156 0.03098 1.67335 D12 -0.57969 -0.00124 -0.00076 0.02372 0.02293 -0.55675 D13 -0.66810 0.00008 -0.00043 0.01211 0.01168 -0.65642 D14 1.19192 0.00125 -0.00087 0.01982 0.01891 1.21083 D15 -2.83791 -0.00104 -0.00066 0.00700 0.00638 -2.83153 D16 -1.86203 -0.00022 -0.00346 0.05647 0.05300 -1.80903 D17 2.60017 -0.00095 -0.00308 0.05225 0.04919 2.64936 D18 0.33812 0.00238 -0.00289 0.06976 0.06687 0.40500 D19 2.80881 -0.00012 0.00063 -0.01578 -0.01515 2.79367 D20 0.71355 0.00017 0.00099 -0.01618 -0.01519 0.69836 D21 -1.37943 -0.00017 0.00083 -0.01791 -0.01708 -1.39650 D22 -2.62686 0.00140 -0.00760 0.15398 0.14645 -2.48041 D23 -0.68708 0.00097 -0.00649 0.15930 0.15274 -0.53434 D24 1.50638 0.00136 -0.00784 0.16136 0.15352 1.65990 D25 -2.66923 0.00040 0.00368 -0.02016 -0.01668 -2.68591 D26 1.64242 0.00076 0.00345 -0.02019 -0.01664 1.62578 D27 -0.52740 0.00048 0.00355 -0.02272 -0.01906 -0.54646 D28 -2.51279 -0.00079 0.00158 0.02390 0.02560 -2.48720 D29 -0.29764 0.00097 0.00134 0.03134 0.03289 -0.26475 D30 1.73822 0.00017 0.00168 0.02920 0.03094 1.76916 D31 2.74863 -0.00153 -0.00308 -0.05351 -0.05650 2.69213 D32 0.61808 -0.00059 -0.00287 -0.04900 -0.05188 0.56620 D33 -1.42562 -0.00052 -0.00324 -0.05031 -0.05343 -1.47905 D34 1.23186 0.00021 0.00101 -0.01139 -0.01044 1.22142 D35 -0.88243 -0.00080 0.00111 -0.02349 -0.02233 -0.90476 D36 -2.96012 -0.00073 0.00091 -0.02095 -0.02003 -2.98015 D37 -1.80217 0.00055 0.00137 -0.00156 -0.00024 -1.80241 D38 2.36672 -0.00047 0.00148 -0.01365 -0.01213 2.35458 D39 0.28903 -0.00039 0.00128 -0.01111 -0.00983 0.27920 D40 0.10543 0.00007 -0.00046 -0.00499 -0.00545 0.09999 D41 -3.05004 -0.00006 0.00073 -0.00419 -0.00347 -3.05351 D42 3.13820 -0.00033 -0.00084 -0.01507 -0.01592 3.12228 D43 -0.01728 -0.00047 0.00035 -0.01428 -0.01394 -0.03122 D44 3.05902 0.00003 -0.00041 -0.00144 -0.00186 3.05716 D45 -0.08998 0.00002 -0.00055 -0.00316 -0.00371 -0.09369 D46 0.02664 0.00021 -0.00004 0.00856 0.00851 0.03515 D47 -3.12236 0.00020 -0.00018 0.00685 0.00666 -3.11570 D48 -3.13998 0.00018 0.00060 0.00844 0.00904 -3.13094 D49 0.01551 0.00027 -0.00059 0.00760 0.00702 0.02253 D50 -0.04660 0.00046 0.00130 0.01890 0.02021 -0.02639 D51 3.10889 0.00056 0.00011 0.01806 0.01819 3.12708 D52 3.12669 -0.00010 0.00037 -0.00204 -0.00166 3.12504 D53 -0.01855 0.00013 0.00044 0.00481 0.00527 -0.01329 D54 0.03393 -0.00040 -0.00035 -0.01270 -0.01303 0.02090 D55 -3.11132 -0.00017 -0.00027 -0.00584 -0.00610 -3.11742 D56 1.25164 0.00010 -0.00060 -0.02674 -0.02720 1.22444 D57 -3.01254 0.00009 0.00023 -0.01675 -0.01667 -3.02921 D58 -0.86368 -0.00053 -0.00045 -0.03086 -0.03131 -0.89499 D59 -2.94632 0.00046 -0.00084 -0.02128 -0.02199 -2.96831 D60 -0.92732 0.00045 -0.00001 -0.01129 -0.01146 -0.93878 D61 1.22154 -0.00016 -0.00069 -0.02541 -0.02610 1.19545 D62 -0.82970 0.00013 -0.00076 -0.02530 -0.02591 -0.85562 D63 1.18930 0.00012 0.00008 -0.01531 -0.01538 1.17392 D64 -2.94502 -0.00049 -0.00060 -0.02943 -0.03002 -2.97505 D65 1.87117 -0.00032 0.00109 0.01058 0.01163 1.88280 D66 -0.14093 -0.00083 0.00067 -0.00179 -0.00116 -0.14208 D67 -2.27468 -0.00061 0.00133 0.00576 0.00705 -2.26762 D68 -2.28230 0.00070 0.00036 0.01572 0.01610 -2.26620 D69 1.98879 0.00018 -0.00007 0.00336 0.00332 1.99211 D70 -0.14496 0.00040 0.00060 0.01091 0.01153 -0.13343 D71 -0.21411 0.00056 0.00069 0.01536 0.01608 -0.19803 D72 -2.22620 0.00004 0.00026 0.00300 0.00330 -2.22291 D73 1.92324 0.00026 0.00092 0.01055 0.01150 1.93474 D74 -2.76137 -0.00011 0.00338 0.04992 0.05338 -2.70799 D75 -0.67216 0.00022 0.00308 0.04395 0.04710 -0.62505 D76 1.34333 0.00086 0.00385 0.06908 0.07308 1.41641 D77 1.44761 -0.00065 0.00280 0.04290 0.04573 1.49334 D78 -2.74636 -0.00033 0.00250 0.03692 0.03945 -2.70691 D79 -0.73087 0.00032 0.00327 0.06205 0.06543 -0.66544 D80 -0.70525 -0.00029 0.00358 0.05485 0.05838 -0.64687 D81 1.38397 0.00004 0.00328 0.04888 0.05210 1.43606 D82 -2.88373 0.00068 0.00406 0.07400 0.07807 -2.80565 D83 0.58015 0.00040 -0.00514 -0.05078 -0.05592 0.52422 D84 -1.49027 0.00139 -0.00446 -0.03338 -0.03784 -1.52811 D85 2.78176 0.00008 -0.00545 -0.06220 -0.06763 2.71413 D86 2.55451 -0.00063 -0.00295 -0.04310 -0.04610 2.50842 D87 0.48410 0.00036 -0.00226 -0.02571 -0.02801 0.45609 D88 -1.52706 -0.00095 -0.00325 -0.05452 -0.05780 -1.58486 D89 -1.59857 -0.00024 -0.00368 -0.05320 -0.05691 -1.65549 D90 2.61420 0.00075 -0.00300 -0.03580 -0.03883 2.57537 D91 0.60305 -0.00056 -0.00399 -0.06462 -0.06862 0.53443 D92 -3.12152 -0.00015 0.00003 -0.00387 -0.00383 -3.12535 D93 -0.00133 0.00013 0.00022 0.00496 0.00520 0.00387 D94 0.02402 -0.00040 -0.00005 -0.01126 -0.01131 0.01271 D95 -3.13898 -0.00012 0.00014 -0.00243 -0.00228 -3.14125 D96 -0.03013 0.00025 -0.00012 0.00539 0.00526 -0.02486 D97 3.13371 -0.00005 -0.00032 -0.00389 -0.00419 3.12952 D98 3.11944 0.00026 0.00003 0.00721 0.00721 3.12665 D99 0.00009 -0.00004 -0.00018 -0.00207 -0.00224 -0.00214 Item Value Threshold Converged? Maximum Force 0.005679 0.002500 NO RMS Force 0.001499 0.001667 YES Maximum Displacement 0.258893 0.010000 NO RMS Displacement 0.062174 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.919526 0.000000 3 O 1.643839 1.636472 0.000000 4 O 1.595864 3.854728 2.477869 0.000000 5 O 1.617953 3.028222 2.560789 2.494457 0.000000 6 O 4.059100 1.596862 2.487986 4.897652 4.536858 7 O 3.682139 1.614808 2.558330 4.055151 3.485718 8 O 6.857894 8.730862 7.322745 5.374368 7.789011 9 O 5.507864 7.870417 6.269631 4.381547 6.679530 10 O 4.485766 6.413615 5.192176 2.909852 4.946665 11 O 1.474027 3.872149 2.619233 2.626914 2.643969 12 O 3.296361 1.475793 2.621767 4.562410 2.898553 13 O 6.443555 8.888002 7.636199 5.160787 6.627854 14 O 9.583025 11.289227 10.520392 8.333550 9.147370 15 N 6.679594 8.557395 7.459224 5.160492 6.857524 16 N 7.830910 9.883500 8.887070 6.527984 7.651288 17 C 2.635187 5.250225 3.779534 1.450415 3.519136 18 C 5.874077 7.749929 6.524032 4.291537 6.360474 19 C 3.887444 6.105946 4.655302 2.404153 4.763791 20 C 6.274524 8.424910 7.013979 4.774799 7.026729 21 C 5.132216 7.550169 6.034691 3.795310 6.029905 22 C 6.840799 9.010823 7.879480 5.457832 6.898240 23 C 8.635088 10.383903 9.534218 7.306744 8.340306 24 C 7.507307 9.031438 8.112253 6.000890 7.534173 25 C 8.420530 9.907808 9.096801 6.995769 8.235794 26 H 2.162953 2.990247 2.877078 3.372736 0.979892 27 H 4.151998 2.177166 2.517243 4.735761 4.881428 28 H 3.856993 2.163593 3.093994 4.221782 3.240892 29 H 6.775133 8.732429 7.244540 5.404994 7.860217 30 H 6.158947 8.657346 7.041564 5.127881 7.294459 31 H 8.156604 10.344716 9.341474 6.966974 7.906839 32 H 2.754616 5.482803 3.911324 2.087957 3.924944 33 H 3.039030 5.744819 4.419786 2.081217 3.469709 34 H 6.351926 7.892078 6.748528 4.758853 6.881433 35 H 3.988957 5.845177 4.384573 2.582966 5.074691 36 H 7.122945 9.395957 7.984153 5.660757 7.785033 37 H 5.255292 7.891035 6.398278 4.053495 5.986286 38 H 7.572879 8.834899 7.964415 6.042159 7.696460 39 H 9.176962 10.427067 9.733009 7.770938 8.926265 6 7 8 9 10 6 O 0.000000 7 O 2.513855 0.000000 8 O 9.242396 8.491869 0.000000 9 O 8.410236 8.120826 2.660897 0.000000 10 O 7.356800 6.047052 3.240990 3.567748 0.000000 11 O 4.746969 4.961503 7.287471 5.440466 5.308605 12 O 2.613531 2.624398 9.777612 8.703836 7.245078 13 O 10.017115 8.681265 4.287827 4.318248 3.070095 14 O 12.558083 10.517244 7.462838 8.584034 6.050278 15 N 9.565468 7.982138 3.559202 4.805735 2.338830 16 N 11.106056 9.346932 5.599344 6.377883 4.185649 17 C 6.221767 5.501561 4.535183 3.206485 2.404812 18 C 8.601666 7.294322 2.382271 3.627471 1.420390 19 C 6.911418 6.079886 3.068753 2.422162 1.432068 20 C 9.161947 8.213508 1.419807 2.465692 2.395936 21 C 8.309994 7.607471 2.430460 1.422198 2.347859 22 C 10.145792 8.584271 4.347923 5.007971 2.990732 23 C 11.593737 9.643190 6.274654 7.444882 4.888417 24 C 10.022615 8.225089 4.400805 6.035281 3.277848 25 C 10.996392 9.032852 5.656921 7.209833 4.424880 26 H 4.474983 3.714799 8.710657 7.463159 5.917935 27 H 0.974484 2.793133 8.618196 7.895395 7.001365 28 H 3.337602 0.974533 8.788526 8.453364 6.090931 29 H 9.157934 8.662715 0.975186 2.030527 3.714938 30 H 9.223000 8.978369 3.189631 0.969284 4.287776 31 H 11.627993 9.905044 6.294678 6.775254 4.866580 32 H 6.306006 6.008579 4.846430 2.935584 3.346418 33 H 6.896612 5.946141 5.016570 3.764583 2.580969 34 H 8.609255 7.292848 2.306374 4.155588 2.080881 35 H 6.422509 5.814268 2.949423 2.511966 2.087436 36 H 10.193245 9.187525 2.084470 3.044787 3.215498 37 H 8.790505 8.016658 3.335654 2.093474 2.773713 38 H 9.696598 7.934461 4.228733 6.139374 3.394341 39 H 11.482209 9.418929 6.418326 8.148985 5.275423 11 12 13 14 15 11 O 0.000000 12 O 3.983403 0.000000 13 O 6.839073 9.390199 0.000000 14 O 10.414008 11.715521 4.575311 0.000000 15 N 7.464583 9.313387 2.310251 4.065635 0.000000 16 N 8.505593 10.359646 2.288338 2.288509 2.337955 17 C 3.034666 5.862093 4.066668 7.820282 4.503231 18 C 6.609750 8.639728 2.800694 5.523093 1.461461 19 C 4.410140 6.949571 3.573532 7.281130 3.505997 20 C 6.698017 9.312089 2.882567 6.432734 2.564058 21 C 5.335623 8.331233 3.022961 7.221156 3.485181 22 C 7.458667 9.582912 1.220376 3.597927 1.405251 23 C 9.471941 10.902994 3.624667 1.217968 2.850647 24 C 8.457499 9.827995 3.553362 3.578458 1.384969 25 C 9.387264 10.590123 4.075318 2.399190 2.410417 26 H 2.814974 2.395157 7.488569 9.965429 7.816239 27 H 4.850373 3.432254 9.778516 12.415496 9.219981 28 H 5.186708 2.682829 8.533680 10.075478 7.874954 29 H 7.027526 9.768824 4.712388 8.267704 4.358748 30 H 5.924855 9.405894 4.401315 8.798882 5.238734 31 H 8.715152 10.702750 2.474754 2.485429 3.245181 32 H 2.610220 6.038212 4.674339 8.728729 5.368905 33 H 3.393568 6.146345 3.475270 7.170671 4.287434 34 H 7.192557 8.913707 3.841588 5.928722 2.054278 35 H 4.546244 6.866982 4.575465 8.086027 4.164291 36 H 7.465706 10.210836 2.555817 6.046863 2.642726 37 H 5.331752 8.501641 2.397749 6.891569 3.591055 38 H 8.600492 9.758261 4.390124 4.512368 2.083630 39 H 10.228057 11.134667 5.158510 2.706900 3.393352 16 17 18 19 20 16 N 0.000000 17 C 5.786532 0.000000 18 C 3.691102 3.615428 0.000000 19 C 5.235238 1.510201 2.329638 0.000000 20 C 4.394637 3.751081 1.547054 2.399158 0.000000 21 C 5.020196 2.546859 2.426813 1.537096 1.545938 22 C 1.382922 4.598751 2.474014 3.922289 3.071183 23 C 1.415298 6.766517 4.308146 6.128136 5.256836 24 C 2.677717 5.594696 2.459607 4.598965 3.713643 25 C 2.388760 6.610031 3.723209 5.770451 4.884810 26 H 8.514020 4.358189 7.331600 5.670838 7.955233 27 H 10.914367 5.995002 8.164070 6.507876 8.664354 28 H 9.034460 5.635230 7.353784 6.280269 8.375850 29 H 6.293202 4.490088 3.125211 3.150722 1.918362 30 H 6.555503 3.839895 4.228840 3.223925 2.899190 31 H 1.015810 6.147476 4.491906 5.774041 5.011111 32 H 6.609174 1.093923 4.396898 2.145823 4.186226 33 H 5.147268 1.094470 3.736971 2.148362 3.971949 34 H 4.390609 4.317582 1.095084 2.942569 2.138433 35 H 6.128539 2.146829 2.800937 1.098930 2.807665 36 H 4.009778 4.525322 2.207845 3.331856 1.095146 37 H 4.616247 2.654587 2.926060 2.171055 2.179380 38 H 3.761258 5.793597 2.571996 4.677209 3.872079 39 H 3.380421 7.513055 4.585857 6.655938 5.794200 21 22 23 24 25 21 C 0.000000 22 C 3.643435 0.000000 23 C 6.082901 2.525740 0.000000 24 C 4.769166 2.426241 2.432866 0.000000 25 C 5.894389 2.854987 1.459219 1.348422 0.000000 26 H 6.893910 7.802064 9.208254 8.489836 9.151998 27 H 7.876255 9.891246 11.398330 9.676117 10.722752 28 H 7.800168 8.391027 9.280481 8.062444 8.748030 29 H 2.341136 4.986917 7.086734 5.308294 6.557836 30 H 1.959974 5.235156 7.710610 6.524538 7.618522 31 H 5.455153 2.030581 2.074196 3.693193 3.311024 32 H 2.748039 5.382123 7.680132 6.537126 7.576145 33 H 2.856527 4.084936 6.202040 5.410806 6.258129 34 H 3.195158 3.341735 4.721396 2.471696 3.819131 35 H 2.162491 4.817910 6.902475 5.092969 6.356065 36 H 2.213433 2.806981 4.943768 3.795329 4.774880 37 H 1.093922 3.315831 5.838576 4.963654 5.916201 38 H 4.997135 3.367972 3.437161 1.086309 2.131899 39 H 6.864096 3.938171 2.190985 2.127125 1.083209 26 27 28 29 30 26 H 0.000000 27 H 4.986985 0.000000 28 H 3.439967 3.729582 0.000000 29 H 8.736301 8.512334 9.026285 0.000000 30 H 8.039588 8.737996 9.280951 2.517643 0.000000 31 H 8.711384 11.489979 9.549516 6.902275 6.838447 32 H 4.611186 6.064856 6.237771 4.578174 3.452715 33 H 4.291054 6.784314 5.906445 5.067977 4.220406 34 H 7.857388 8.092183 7.418640 3.176948 4.840829 35 H 5.950362 5.892710 6.171982 2.922606 3.458020 36 H 8.701404 9.723335 9.290192 2.525918 3.151967 37 H 6.808461 8.457145 8.107273 3.277617 2.204928 38 H 8.661301 9.280953 7.853836 5.171395 6.733487 39 H 9.828723 11.206244 9.109532 7.355711 8.596178 31 32 33 34 35 31 H 0.000000 32 H 6.891871 0.000000 33 H 5.378432 1.789889 0.000000 34 H 5.288626 5.087791 4.607412 0.000000 35 H 6.746370 2.535689 3.052809 3.034788 0.000000 36 H 4.524172 4.913014 4.544566 2.841330 3.865438 37 H 4.865127 2.813135 2.557845 3.888230 3.051533 38 H 4.776172 6.730954 5.801019 2.112741 4.941006 39 H 4.225075 8.507711 7.204604 4.483852 7.149295 36 37 38 39 36 H 0.000000 37 H 2.406750 0.000000 38 H 4.151327 5.406019 0.000000 39 H 5.719764 6.953328 2.490410 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.918639 0.253598 -1.021126 2 15 0 -4.999855 -0.984866 0.609328 3 8 0 -3.900792 0.186247 0.295327 4 8 0 -1.500449 0.354150 -0.296277 5 8 0 -2.907523 -1.271608 -1.560938 6 8 0 -5.978352 -0.210211 1.605532 7 8 0 -4.212309 -1.999140 1.588422 8 8 0 2.724358 2.892470 1.846565 9 8 0 1.206558 3.796056 -0.143457 10 8 0 1.284143 0.296482 0.546317 11 8 0 -3.270753 1.312943 -1.983705 12 8 0 -5.619704 -1.585536 -0.587730 13 8 0 3.498602 0.428328 -1.576010 14 8 0 5.965204 -3.325954 -0.707271 15 7 0 3.533376 -0.342279 0.601653 16 7 0 4.727029 -1.438450 -1.083469 17 6 0 -0.444308 1.150789 -0.890951 18 6 0 2.562230 0.651746 1.054044 19 6 0 0.569146 1.481585 0.178719 20 6 0 2.830729 2.122978 0.658112 21 6 0 1.659471 2.456359 -0.294220 22 6 0 3.886762 -0.389525 -0.757617 23 6 0 5.242997 -2.458720 -0.249266 24 6 0 3.983129 -1.308991 1.485581 25 6 0 4.803453 -2.320225 1.135270 26 1 0 -3.731239 -1.463172 -2.055895 27 1 0 -5.514445 0.390752 2.216477 28 1 0 -3.931421 -2.799014 1.107778 29 1 0 2.292292 3.722091 1.570821 30 1 0 1.671241 4.353632 -0.785867 31 1 0 4.980089 -1.492542 -2.065764 32 1 0 -0.868535 2.072049 -1.300802 33 1 0 0.028269 0.573107 -1.691463 34 1 0 2.574458 0.610836 2.148296 35 1 0 0.059282 1.908925 1.053400 36 1 0 3.810494 2.252861 0.186376 37 1 0 1.939846 2.233286 -1.327802 38 1 0 3.627042 -1.186070 2.504482 39 1 0 5.143677 -3.052417 1.857408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3043147 0.0809938 0.0728863 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2756.9212071062 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44709113 A.U. after 12 cycles Convg = 0.9231D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003349154 RMS 0.000768110 Step number 19 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 4.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00236 0.00279 0.00433 0.00624 0.00810 Eigenvalues --- 0.01365 0.02017 0.02386 0.02441 0.02594 Eigenvalues --- 0.02620 0.02664 0.02706 0.02790 0.02806 Eigenvalues --- 0.02830 0.03326 0.03634 0.04081 0.04342 Eigenvalues --- 0.04566 0.05182 0.05318 0.05362 0.05416 Eigenvalues --- 0.05422 0.05522 0.05581 0.05683 0.05801 Eigenvalues --- 0.05952 0.06418 0.06531 0.06966 0.07953 Eigenvalues --- 0.08670 0.10319 0.11617 0.13709 0.13817 Eigenvalues --- 0.14238 0.14330 0.14600 0.14894 0.15146 Eigenvalues --- 0.15792 0.15953 0.16000 0.16005 0.16032 Eigenvalues --- 0.16149 0.16221 0.16422 0.17435 0.17860 Eigenvalues --- 0.18868 0.19910 0.20757 0.21535 0.21705 Eigenvalues --- 0.21889 0.22111 0.22411 0.22950 0.23423 Eigenvalues --- 0.23891 0.24626 0.25000 0.25397 0.26035 Eigenvalues --- 0.26566 0.27454 0.28146 0.28897 0.33642 Eigenvalues --- 0.33899 0.34246 0.34305 0.34413 0.34964 Eigenvalues --- 0.37048 0.38255 0.38986 0.41342 0.43171 Eigenvalues --- 0.45549 0.48543 0.49190 0.50246 0.51225 Eigenvalues --- 0.51308 0.51672 0.53656 0.53896 0.56816 Eigenvalues --- 0.61030 0.61442 0.62349 0.66277 0.77029 Eigenvalues --- 0.77185 0.78313 0.92083 0.93682 0.93895 Eigenvalues --- 0.94995 0.96228 0.98411 0.99678 1.00092 Eigenvalues --- 1.028941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.930 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.50259 -0.50259 Cosine: 0.930 > 0.500 Length: 1.075 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.06864971 RMS(Int)= 0.00196150 Iteration 2 RMS(Cart)= 0.00312822 RMS(Int)= 0.00012721 Iteration 3 RMS(Cart)= 0.00001018 RMS(Int)= 0.00012703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012703 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10641 -0.00147 0.00000 -0.00190 -0.00190 3.10451 R2 3.01575 -0.00162 -0.00079 -0.00101 -0.00179 3.01395 R3 3.05749 -0.00335 -0.00043 -0.00347 -0.00390 3.05359 R4 2.78551 -0.00121 0.00001 -0.00089 -0.00088 2.78463 R5 3.09248 -0.00080 0.00109 -0.00120 -0.00012 3.09237 R6 3.01763 -0.00099 -0.00004 -0.00029 -0.00034 3.01730 R7 3.05155 -0.00251 -0.00062 -0.00208 -0.00270 3.04884 R8 2.78884 -0.00124 -0.00076 -0.00084 -0.00160 2.78724 R9 2.74089 -0.00067 -0.00008 -0.00208 -0.00216 2.73872 R10 1.85173 -0.00272 -0.00291 -0.00292 -0.00583 1.84590 R11 1.84151 -0.00243 -0.00245 -0.00252 -0.00496 1.83654 R12 1.84160 -0.00219 -0.00304 -0.00214 -0.00517 1.83643 R13 2.68305 -0.00117 0.00034 -0.00135 -0.00102 2.68203 R14 1.84283 0.00117 0.00231 0.00436 0.00667 1.84950 R15 2.68757 0.00191 0.00647 0.00574 0.01221 2.69977 R16 1.83168 0.00015 0.00075 0.00026 0.00101 1.83269 R17 2.68415 0.00031 0.00372 0.00191 0.00558 2.68973 R18 2.70622 -0.00125 -0.00326 -0.00437 -0.00776 2.69845 R19 2.30618 0.00139 0.00278 0.00191 0.00469 2.31086 R20 2.30163 0.00021 0.00101 0.00082 0.00183 2.30346 R21 2.76176 0.00116 0.00012 0.00289 0.00300 2.76476 R22 2.65554 -0.00205 -0.00490 -0.00400 -0.00889 2.64665 R23 2.61721 -0.00127 -0.00219 -0.00186 -0.00405 2.61316 R24 2.61334 -0.00239 -0.00390 -0.00347 -0.00736 2.60598 R25 2.67453 -0.00109 -0.00107 -0.00129 -0.00236 2.67216 R26 1.91960 -0.00129 -0.00233 -0.00159 -0.00391 1.91569 R27 2.85387 0.00008 0.00172 0.00032 0.00205 2.85591 R28 2.06722 -0.00012 -0.00040 -0.00000 -0.00040 2.06681 R29 2.06825 0.00005 0.00026 0.00012 0.00038 2.06863 R30 2.92351 0.00066 -0.00697 0.00449 -0.00239 2.92112 R31 2.06941 -0.00002 -0.00001 -0.00048 -0.00049 2.06892 R32 2.90469 -0.00074 0.00070 -0.00224 -0.00154 2.90315 R33 2.07668 0.00029 0.00046 0.00116 0.00162 2.07830 R34 2.92140 -0.00016 0.00596 -0.00336 0.00267 2.92407 R35 2.06953 0.00024 -0.00183 0.00060 -0.00123 2.06830 R36 2.06721 -0.00110 -0.00071 -0.00375 -0.00445 2.06276 R37 2.75752 -0.00252 -0.00459 -0.00444 -0.00903 2.74849 R38 2.54815 0.00029 0.00114 0.00112 0.00225 2.55040 R39 2.05283 -0.00126 -0.00250 -0.00186 -0.00437 2.04846 R40 2.04697 -0.00113 -0.00249 -0.00164 -0.00413 2.04284 A1 1.74141 0.00065 0.00236 0.00254 0.00490 1.74632 A2 1.80562 -0.00099 0.00055 -0.00762 -0.00707 1.79855 A3 1.99291 -0.00019 -0.00176 -0.00159 -0.00335 1.98956 A4 1.77709 0.00014 -0.00268 0.00057 -0.00210 1.77499 A5 2.05286 -0.00001 -0.00118 0.00111 -0.00007 2.05280 A6 2.05019 0.00036 0.00276 0.00404 0.00679 2.05699 A7 1.75593 0.00076 0.00136 0.00655 0.00792 1.76385 A8 1.81140 -0.00006 0.00354 -0.00272 0.00081 1.81221 A9 2.00173 0.00004 0.00362 -0.00376 -0.00013 2.00159 A10 1.79804 0.00057 -0.00201 0.00396 0.00192 1.79996 A11 2.03320 -0.00059 -0.00506 -0.00121 -0.00629 2.02691 A12 2.02750 -0.00048 -0.00080 -0.00148 -0.00232 2.02518 A13 2.19475 -0.00288 -0.00717 -0.01056 -0.01774 2.17702 A14 2.08918 -0.00100 -0.00365 -0.00228 -0.00592 2.08326 A15 1.92521 0.00040 0.00822 0.00294 0.01116 1.93637 A16 1.98076 -0.00019 0.00083 0.00113 0.00196 1.98272 A17 1.93592 -0.00035 -0.00131 0.00062 -0.00069 1.93523 A18 1.83131 0.00185 -0.01614 0.01652 0.00038 1.83169 A19 1.89541 -0.00059 0.00258 -0.00560 -0.00302 1.89240 A20 1.91137 0.00031 0.00354 0.00407 0.00644 1.91781 A21 2.08219 -0.00010 0.00016 -0.00141 -0.00125 2.08093 A22 2.08631 0.00034 -0.00089 0.00175 0.00083 2.08714 A23 2.10856 -0.00026 0.00021 -0.00092 -0.00075 2.10781 A24 2.25159 -0.00039 -0.00213 -0.00171 -0.00386 2.24773 A25 2.00381 0.00042 0.00193 0.00224 0.00415 2.00796 A26 2.02725 -0.00003 0.00039 -0.00041 -0.00004 2.02721 A27 1.89500 0.00032 0.00238 0.00091 0.00329 1.89829 A28 1.91111 -0.00001 0.00199 -0.00138 0.00062 1.91173 A29 1.90116 -0.00003 -0.00100 0.00163 0.00063 1.90179 A30 1.91893 -0.00033 -0.00212 -0.00232 -0.00445 1.91449 A31 1.92188 -0.00020 -0.00148 -0.00077 -0.00226 1.91962 A32 1.91551 0.00026 0.00030 0.00194 0.00222 1.91773 A33 1.89353 0.00084 -0.00202 0.00323 0.00131 1.89484 A34 1.87816 -0.00064 0.00502 -0.00060 0.00398 1.88213 A35 1.93680 -0.00051 -0.00337 -0.00739 -0.01063 1.92617 A36 2.04011 0.00022 0.00135 0.00400 0.00556 2.04567 A37 1.85093 -0.00035 0.00035 -0.00245 -0.00218 1.84875 A38 1.86431 0.00038 -0.00176 0.00241 0.00068 1.86499 A39 1.91303 0.00017 0.00278 0.00141 0.00456 1.91759 A40 1.82309 0.00047 0.00565 0.00819 0.01342 1.83651 A41 1.92745 -0.00002 0.00047 0.00319 0.00371 1.93116 A42 1.97904 -0.00088 -0.00593 -0.00831 -0.01413 1.96491 A43 1.91515 0.00036 -0.00044 0.00026 -0.00045 1.91470 A44 1.90434 -0.00009 -0.00217 -0.00425 -0.00646 1.89788 A45 1.86312 0.00043 0.00272 0.01619 0.01901 1.88213 A46 1.91985 -0.00070 0.00490 -0.01323 -0.00830 1.91155 A47 1.94261 0.00016 -0.00158 -0.00068 -0.00240 1.94022 A48 1.80415 0.00003 -0.00040 -0.00045 -0.00118 1.80297 A49 1.95875 0.00016 -0.00355 0.00153 -0.00195 1.95680 A50 1.96805 -0.00008 -0.00162 -0.00258 -0.00412 1.96393 A51 1.91651 -0.00010 -0.00990 -0.00378 -0.01352 1.90299 A52 1.95964 0.00002 -0.00148 -0.00741 -0.00868 1.95096 A53 1.95398 -0.00005 -0.00714 0.00146 -0.00562 1.94836 A54 1.78352 -0.00014 0.00556 -0.00097 0.00398 1.78750 A55 1.92112 0.00040 0.00854 0.01035 0.01879 1.93991 A56 1.92185 -0.00011 0.00595 0.00050 0.00622 1.92806 A57 2.14855 0.00035 0.00019 0.00013 0.00032 2.14888 A58 2.14546 -0.00115 -0.00216 -0.00246 -0.00461 2.14085 A59 1.98910 0.00079 0.00199 0.00234 0.00431 1.99341 A60 2.10345 -0.00032 -0.00129 -0.00079 -0.00208 2.10138 A61 2.21803 -0.00007 -0.00042 -0.00018 -0.00060 2.21743 A62 1.96169 0.00039 0.00171 0.00098 0.00268 1.96437 A63 2.15941 -0.00032 -0.00105 -0.00055 -0.00162 2.15779 A64 1.99676 0.00015 0.00245 0.00021 0.00266 1.99942 A65 2.12698 0.00017 -0.00140 0.00036 -0.00103 2.12595 A66 2.09546 -0.00022 -0.00078 -0.00028 -0.00109 2.09437 A67 2.06438 0.00026 0.00246 0.00127 0.00372 2.06810 A68 2.12328 -0.00004 -0.00161 -0.00097 -0.00258 2.12070 D1 -2.17683 -0.00027 -0.02742 0.00754 -0.01988 -2.19671 D2 -0.34826 -0.00017 -0.02942 0.00704 -0.02240 -0.37065 D3 1.90067 -0.00060 -0.02664 0.00530 -0.02132 1.87935 D4 -2.53191 -0.00096 0.01133 -0.03100 -0.01968 -2.55159 D5 1.89952 -0.00013 0.01075 -0.02382 -0.01306 1.88647 D6 -0.36752 -0.00072 0.01021 -0.03048 -0.02027 -0.38779 D7 1.36488 -0.00164 -0.00998 -0.04248 -0.05247 1.31241 D8 -3.11704 -0.00118 -0.00811 -0.04168 -0.04979 3.11636 D9 -0.84834 -0.00082 -0.01000 -0.03685 -0.04684 -0.89518 D10 -2.75321 0.00059 0.01479 0.02017 0.03496 -2.71824 D11 1.67335 -0.00023 0.01557 0.01464 0.03022 1.70357 D12 -0.55675 0.00041 0.01153 0.02115 0.03267 -0.52408 D13 -0.65642 0.00008 0.00587 0.00094 0.00680 -0.64962 D14 1.21083 0.00039 0.00950 0.00108 0.01057 1.22140 D15 -2.83153 -0.00019 0.00320 0.00154 0.00477 -2.82676 D16 -1.80903 0.00081 0.02664 0.01030 0.03694 -1.77209 D17 2.64936 -0.00016 0.02472 0.00285 0.02758 2.67694 D18 0.40500 0.00049 0.03361 0.00223 0.03584 0.44083 D19 2.79367 -0.00017 -0.00761 -0.00485 -0.01246 2.78121 D20 0.69836 0.00005 -0.00764 -0.00177 -0.00941 0.68895 D21 -1.39650 -0.00023 -0.00858 -0.00429 -0.01287 -1.40938 D22 -2.48041 0.00078 0.07360 0.07261 0.14639 -2.33401 D23 -0.53434 0.00071 0.07676 0.07416 0.15075 -0.38359 D24 1.65990 0.00020 0.07716 0.06050 0.13765 1.79755 D25 -2.68591 0.00021 -0.00838 0.05940 0.05085 -2.63505 D26 1.62578 0.00043 -0.00836 0.06703 0.05875 1.68453 D27 -0.54646 0.00060 -0.00958 0.07094 0.06144 -0.48502 D28 -2.48720 0.00011 0.01286 0.03503 0.04801 -2.43919 D29 -0.26475 0.00051 0.01653 0.04171 0.05846 -0.20630 D30 1.76916 0.00031 0.01555 0.04022 0.05579 1.82495 D31 2.69213 -0.00083 -0.02840 -0.03570 -0.06401 2.62811 D32 0.56620 -0.00014 -0.02607 -0.03135 -0.05749 0.50871 D33 -1.47905 -0.00028 -0.02686 -0.03243 -0.05920 -1.53825 D34 1.22142 -0.00019 -0.00525 -0.01757 -0.02297 1.19845 D35 -0.90476 -0.00018 -0.01122 -0.02221 -0.03331 -0.93807 D36 -2.98015 -0.00054 -0.01006 -0.02591 -0.03595 -3.01610 D37 -1.80241 0.00002 -0.00012 -0.01193 -0.01221 -1.81462 D38 2.35458 0.00003 -0.00610 -0.01657 -0.02255 2.33204 D39 0.27920 -0.00033 -0.00494 -0.02027 -0.02519 0.25402 D40 0.09999 0.00010 -0.00274 -0.00222 -0.00496 0.09502 D41 -3.05351 -0.00011 -0.00174 -0.00100 -0.00277 -3.05628 D42 3.12228 -0.00008 -0.00800 -0.00775 -0.01575 3.10653 D43 -0.03122 -0.00029 -0.00701 -0.00653 -0.01356 -0.04477 D44 3.05716 -0.00008 -0.00093 -0.00233 -0.00328 3.05388 D45 -0.09369 -0.00003 -0.00186 -0.00036 -0.00223 -0.09592 D46 0.03515 0.00013 0.00428 0.00343 0.00768 0.04283 D47 -3.11570 0.00017 0.00335 0.00540 0.00873 -3.10697 D48 -3.13094 0.00002 0.00454 0.00729 0.01181 -3.11913 D49 0.02253 0.00022 0.00353 0.00606 0.00960 0.03213 D50 -0.02639 0.00018 0.01016 0.01153 0.02169 -0.00470 D51 3.12708 0.00038 0.00914 0.01030 0.01948 -3.13663 D52 3.12504 0.00006 -0.00083 0.00420 0.00339 3.12842 D53 -0.01329 -0.00001 0.00265 -0.00192 0.00075 -0.01254 D54 0.02090 -0.00010 -0.00655 -0.00013 -0.00666 0.01424 D55 -3.11742 -0.00017 -0.00307 -0.00625 -0.00929 -3.12671 D56 1.22444 0.00013 -0.01367 0.02883 0.01533 1.23977 D57 -3.02921 0.00029 -0.00838 0.03492 0.02638 -3.00283 D58 -0.89499 -0.00018 -0.01573 0.02382 0.00809 -0.88690 D59 -2.96831 0.00012 -0.01105 0.02633 0.01544 -2.95287 D60 -0.93878 0.00027 -0.00576 0.03242 0.02648 -0.91229 D61 1.19545 -0.00019 -0.01312 0.02132 0.00820 1.20364 D62 -0.85562 0.00010 -0.01302 0.02675 0.01390 -0.84172 D63 1.17392 0.00025 -0.00773 0.03284 0.02494 1.19886 D64 -2.97505 -0.00021 -0.01509 0.02174 0.00666 -2.96839 D65 1.88280 -0.00107 0.00584 -0.04174 -0.03596 1.84684 D66 -0.14208 -0.00047 -0.00058 -0.03335 -0.03396 -0.17604 D67 -2.26762 -0.00048 0.00354 -0.03077 -0.02723 -2.29486 D68 -2.26620 -0.00032 0.00809 -0.03518 -0.02709 -2.29329 D69 1.99211 0.00028 0.00167 -0.02678 -0.02509 1.96702 D70 -0.13343 0.00027 0.00579 -0.02420 -0.01837 -0.15180 D71 -0.19803 -0.00035 0.00808 -0.03405 -0.02593 -0.22395 D72 -2.22291 0.00025 0.00166 -0.02566 -0.02393 -2.24683 D73 1.93474 0.00025 0.00578 -0.02308 -0.01720 1.91754 D74 -2.70799 -0.00000 0.02683 0.01933 0.04626 -2.66173 D75 -0.62505 -0.00010 0.02367 0.00855 0.03236 -0.59269 D76 1.41641 -0.00013 0.03673 0.01306 0.04998 1.46639 D77 1.49334 -0.00003 0.02298 0.01684 0.03987 1.53321 D78 -2.70691 -0.00012 0.01983 0.00606 0.02597 -2.68094 D79 -0.66544 -0.00016 0.03288 0.01056 0.04359 -0.62186 D80 -0.64687 0.00018 0.02934 0.02535 0.05458 -0.59229 D81 1.43606 0.00008 0.02618 0.01457 0.04068 1.47674 D82 -2.80565 0.00005 0.03924 0.01908 0.05829 -2.74736 D83 0.52422 -0.00021 -0.02811 -0.00796 -0.03604 0.48818 D84 -1.52811 -0.00002 -0.01902 0.00043 -0.01856 -1.54667 D85 2.71413 -0.00035 -0.03399 -0.01115 -0.04509 2.66904 D86 2.50842 0.00001 -0.02317 0.00479 -0.01840 2.49002 D87 0.45609 0.00020 -0.01408 0.01318 -0.00092 0.45517 D88 -1.58486 -0.00014 -0.02905 0.00159 -0.02745 -1.61231 D89 -1.65549 0.00018 -0.02860 0.00497 -0.02369 -1.67917 D90 2.57537 0.00037 -0.01952 0.01336 -0.00621 2.56916 D91 0.53443 0.00004 -0.03449 0.00177 -0.03274 0.50169 D92 -3.12535 -0.00023 -0.00193 -0.00849 -0.01039 -3.13575 D93 0.00387 -0.00013 0.00261 -0.00653 -0.00390 -0.00003 D94 0.01271 -0.00016 -0.00568 -0.00188 -0.00755 0.00516 D95 -3.14125 -0.00006 -0.00114 0.00008 -0.00105 3.14088 D96 -0.02486 0.00010 0.00264 0.00110 0.00373 -0.02113 D97 3.12952 -0.00000 -0.00210 -0.00093 -0.00301 3.12651 D98 3.12665 0.00005 0.00362 -0.00101 0.00258 3.12924 D99 -0.00214 -0.00005 -0.00113 -0.00304 -0.00416 -0.00630 Item Value Threshold Converged? Maximum Force 0.003349 0.002500 NO RMS Force 0.000768 0.001667 YES Maximum Displacement 0.272232 0.010000 NO RMS Displacement 0.068442 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.905204 0.000000 3 O 1.642835 1.636411 0.000000 4 O 1.594914 3.859126 2.481476 0.000000 5 O 1.615889 2.997347 2.551236 2.489985 0.000000 6 O 4.052573 1.596684 2.495956 4.922521 4.509489 7 O 3.686144 1.613379 2.557972 4.083011 3.473038 8 O 6.873025 8.808306 7.371507 5.398184 7.805913 9 O 5.476306 7.852268 6.244030 4.364303 6.655901 10 O 4.500135 6.454128 5.215202 2.924747 4.967189 11 O 1.473562 3.846725 2.615160 2.625646 2.647203 12 O 3.263667 1.474946 2.620905 4.541300 2.845183 13 O 6.287427 8.766439 7.513019 5.035939 6.464942 14 O 9.514476 11.281290 10.493928 8.286206 9.070041 15 N 6.664951 8.604485 7.481567 5.155292 6.841264 16 N 7.729862 9.830464 8.823600 6.452800 7.540663 17 C 2.628852 5.250446 3.785242 1.449271 3.503394 18 C 5.890126 7.821909 6.571017 4.313193 6.376479 19 C 3.884186 6.127368 4.666493 2.406962 4.760251 20 C 6.271526 8.469574 7.039013 4.783770 7.025406 21 C 5.108637 7.554211 6.029344 3.787130 6.010768 22 C 6.746575 8.961838 7.819587 5.385180 6.797614 23 C 8.576509 10.387850 9.517128 7.265647 8.274718 24 C 7.530996 9.136286 8.180337 6.026798 7.557371 25 C 8.421681 9.990126 9.144147 7.002508 8.234222 26 H 2.166508 2.908479 2.846825 3.370034 0.976806 27 H 4.157677 2.176340 2.526521 4.779042 4.867905 28 H 3.834881 2.159868 3.074605 4.209837 3.206720 29 H 6.668670 8.663797 7.154176 5.309695 7.760764 30 H 6.080844 8.593568 6.972637 5.079780 7.230638 31 H 8.021826 10.247351 9.242390 6.867490 7.759647 32 H 2.743549 5.481447 3.921144 2.087244 3.901379 33 H 3.038781 5.733602 4.422697 2.080830 3.453596 34 H 6.405189 8.017557 6.840687 4.811178 6.929535 35 H 3.982387 5.876808 4.396555 2.583439 5.071500 36 H 7.104889 9.426846 7.996757 5.659763 7.769799 37 H 5.225550 7.883076 6.384836 4.049375 5.969421 38 H 7.646652 9.006237 8.088251 6.109807 7.770869 39 H 9.202690 10.548135 9.809618 7.795946 8.951628 6 7 8 9 10 6 O 0.000000 7 O 2.514510 0.000000 8 O 9.369014 8.616860 0.000000 9 O 8.419595 8.140667 2.631800 0.000000 10 O 7.426126 6.124608 3.240176 3.560160 0.000000 11 O 4.720747 4.955639 7.276402 5.395642 5.313721 12 O 2.607579 2.620563 9.812403 8.653317 7.254880 13 O 9.934691 8.625646 4.324864 4.319328 3.043977 14 O 12.595008 10.579494 7.491090 8.574721 6.050899 15 N 9.657410 8.087833 3.586506 4.801739 2.343611 16 N 11.095581 9.362231 5.630528 6.371035 4.178215 17 C 6.249464 5.529395 4.541207 3.209189 2.406249 18 C 8.716819 7.415394 2.397478 3.621735 1.423345 19 C 6.965428 6.135934 3.078209 2.415110 1.427960 20 C 9.248940 8.307588 1.419269 2.464944 2.400697 21 C 8.347057 7.656449 2.424145 1.428658 2.356132 22 C 10.138653 8.598566 4.381000 5.006468 2.979113 23 C 11.643158 9.714922 6.302481 7.435541 4.886893 24 C 10.176676 8.390907 4.424267 6.028269 3.287038 25 C 11.128406 9.179917 5.685526 7.203530 4.432168 26 H 4.393923 3.641431 8.729618 7.450748 5.938963 27 H 0.971857 2.799468 8.775301 7.928943 7.092828 28 H 3.340716 0.971795 8.863237 8.433851 6.125150 29 H 9.132075 8.637754 0.978714 1.957755 3.632361 30 H 9.183081 8.966544 3.187604 0.969819 4.291329 31 H 11.570114 9.879483 6.323537 6.768389 4.858245 32 H 6.333653 6.034248 4.844298 2.930600 3.342844 33 H 6.910365 5.959088 5.009508 3.789242 2.577149 34 H 8.786795 7.463455 2.333147 4.155709 2.075801 35 H 6.490078 5.881075 2.982398 2.474521 2.087135 36 H 10.266494 9.274912 2.081835 3.050597 3.227180 37 H 8.806860 8.063515 3.323786 2.093417 2.820621 38 H 9.921642 8.164411 4.246865 6.133601 3.409611 39 H 11.655901 9.605256 6.441389 8.139279 5.282985 11 12 13 14 15 11 O 0.000000 12 O 3.939596 0.000000 13 O 6.662003 9.205063 0.000000 14 O 10.317146 11.642708 4.569352 0.000000 15 N 7.426257 9.308977 2.308368 4.060724 0.000000 16 N 8.379690 10.241450 2.284133 2.286870 2.333999 17 C 3.029593 5.826465 3.922030 7.735457 4.460897 18 C 6.604943 8.667771 2.796690 5.519873 1.463049 19 C 4.397626 6.936338 3.502869 7.250117 3.494224 20 C 6.672209 9.311515 2.913601 6.434309 2.568668 21 C 5.293430 8.293842 2.998190 7.199226 3.475885 22 C 7.343180 9.474233 1.222856 3.591688 1.400544 23 C 9.386729 10.845628 3.619092 1.218937 2.844869 24 C 8.454239 9.882996 3.549640 3.575908 1.382826 25 C 9.360832 10.618604 4.071065 2.395315 2.408521 26 H 2.843357 2.288337 7.331720 9.881390 7.799143 27 H 4.835350 3.425591 9.738826 12.492249 9.345481 28 H 5.161147 2.683522 8.429906 10.092607 7.930930 29 H 6.906938 9.664889 4.740528 8.293952 4.363376 30 H 5.819023 9.301900 4.427464 8.810557 5.255305 31 H 8.553990 10.534249 2.470667 2.481726 3.240091 32 H 2.594526 5.997363 4.509047 8.621750 5.314596 33 H 3.406491 6.097333 3.296549 7.041959 4.209446 34 H 7.224878 8.996136 3.841528 5.923082 2.053819 35 H 4.524302 6.867213 4.528377 8.090967 4.188737 36 H 7.420161 10.190916 2.628818 6.053388 2.648183 37 H 5.273169 8.448082 2.382724 6.880560 3.596803 38 H 8.645642 9.883944 4.385857 4.507070 2.081653 39 H 10.224555 11.205063 5.152038 2.704663 3.388499 16 17 18 19 20 16 N 0.000000 17 C 5.681828 0.000000 18 C 3.687440 3.606922 0.000000 19 C 5.191294 1.511284 2.333976 0.000000 20 C 4.404591 3.742681 1.545790 2.403472 0.000000 21 C 4.996851 2.535190 2.425797 1.536281 1.547350 22 C 1.379026 4.498901 2.470455 3.877902 3.088718 23 C 1.414048 6.687443 4.303914 6.098441 5.258240 24 C 2.675028 5.573199 2.459755 4.600235 3.708613 25 C 2.385867 6.569720 3.723898 5.762948 4.883562 26 H 8.401961 4.356502 7.347777 5.673180 7.958591 27 H 10.945401 6.048150 8.309106 6.587624 8.782847 28 H 9.001609 5.618484 7.424578 6.290440 8.420723 29 H 6.319169 4.405546 3.095982 3.063699 1.920627 30 H 6.570853 3.809250 4.241651 3.208314 2.923096 31 H 1.013739 6.024224 4.487164 5.721417 5.022207 32 H 6.483239 1.093711 4.380550 2.143391 4.164428 33 H 5.001095 1.094671 3.703435 2.147832 3.952195 34 H 4.386696 4.335350 1.094827 2.965394 2.137660 35 H 6.115790 2.148097 2.837305 1.099790 2.830437 36 H 4.035595 4.503956 2.204841 3.331555 1.094498 37 H 4.604190 2.641305 2.942209 2.182136 2.183384 38 H 3.756353 5.806733 2.573910 4.698811 3.861421 39 H 3.376671 7.484930 4.583719 6.654022 5.786352 21 22 23 24 25 21 C 0.000000 22 C 3.625116 0.000000 23 C 6.062067 2.518774 0.000000 24 C 4.761185 2.419764 2.428932 0.000000 25 C 5.883062 2.848348 1.454440 1.349613 0.000000 26 H 6.884056 7.703628 9.137845 8.508364 9.144516 27 H 7.942599 9.923488 11.485921 9.861109 10.887716 28 H 7.804404 8.356323 9.305611 8.179551 8.848214 29 H 2.292254 5.008794 7.108349 5.310290 6.572866 30 H 1.964055 5.257069 7.722947 6.537511 7.632918 31 H 5.428467 2.028079 2.071413 3.688627 3.305501 32 H 2.717432 5.265626 7.582165 6.505333 7.522706 33 H 2.852571 3.947900 6.079218 5.347469 6.172485 34 H 3.203926 3.338410 4.714742 2.467263 3.816357 35 H 2.157631 4.803213 6.909366 5.136866 6.391114 36 H 2.211284 2.846670 4.950467 3.782867 4.769224 37 H 1.091565 3.311916 5.829955 4.969604 5.917501 38 H 4.996616 3.360575 3.430514 1.083999 2.130422 39 H 6.851973 3.929324 2.187268 2.124847 1.081022 26 27 28 29 30 26 H 0.000000 27 H 4.921789 0.000000 28 H 3.353655 3.733456 0.000000 29 H 8.640295 8.515146 8.957459 0.000000 30 H 7.985606 8.726198 9.232079 2.515177 0.000000 31 H 8.562799 11.476953 9.476745 6.931208 6.852853 32 H 4.606668 6.119551 6.219641 4.492512 3.391776 33 H 4.295845 6.824425 5.874383 4.995294 4.219719 34 H 7.902727 8.299443 7.534706 3.156112 4.860632 35 H 5.947359 5.984892 6.193948 2.822366 3.415206 36 H 8.691784 9.830750 9.328627 2.577211 3.188665 37 H 6.802550 8.503108 8.114246 3.239829 2.189452 38 H 8.729696 9.533509 8.033822 5.161887 6.745843 39 H 9.846844 11.409903 9.251219 7.365485 8.606693 31 32 33 34 35 31 H 0.000000 32 H 6.741529 0.000000 33 H 5.216331 1.791277 0.000000 34 H 5.283697 5.105204 4.591940 0.000000 35 H 6.719807 2.536206 3.052775 3.102140 0.000000 36 H 4.555227 4.870977 4.511539 2.832874 3.882717 37 H 4.847968 2.754878 2.565470 3.906890 3.048463 38 H 4.769460 6.738033 5.771004 2.108775 5.010175 39 H 4.219043 8.467890 7.129460 4.477198 7.192847 36 37 38 39 36 H 0.000000 37 H 2.402039 0.000000 38 H 4.126004 5.418163 0.000000 39 H 5.703424 6.953725 2.485909 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.888037 0.211121 -0.994443 2 15 0 -5.021056 -0.945392 0.603343 3 8 0 -3.897137 0.205173 0.301932 4 8 0 -1.481671 0.332818 -0.252100 5 8 0 -2.880836 -1.336742 -1.458305 6 8 0 -6.053078 -0.134703 1.512801 7 8 0 -4.295149 -1.926700 1.658370 8 8 0 2.772693 3.001908 1.726975 9 8 0 1.194330 3.780378 -0.229841 10 8 0 1.306137 0.328007 0.632348 11 8 0 -3.217332 1.231355 -2.005420 12 8 0 -5.581585 -1.588994 -0.599591 13 8 0 3.368754 0.311359 -1.606207 14 8 0 5.925847 -3.357335 -0.667620 15 7 0 3.560176 -0.313257 0.607788 16 7 0 4.648342 -1.505495 -1.078040 17 6 0 -0.408628 1.077356 -0.880295 18 6 0 2.611152 0.705655 1.056882 19 6 0 0.590723 1.478143 0.180199 20 6 0 2.859484 2.157926 0.589220 21 6 0 1.665242 2.437306 -0.354192 22 6 0 3.822255 -0.447640 -0.761438 23 6 0 5.221432 -2.470187 -0.217535 24 6 0 4.065110 -1.224188 1.517433 25 6 0 4.866213 -2.255398 1.176409 26 1 0 -3.711304 -1.567398 -1.917948 27 1 0 -5.626741 0.491918 2.121151 28 1 0 -3.969219 -2.729063 1.217497 29 1 0 2.210670 3.751223 1.443183 30 1 0 1.599974 4.313607 -0.931031 31 1 0 4.850104 -1.611810 -2.065792 32 1 0 -0.816092 1.972012 -1.359635 33 1 0 0.074852 0.441506 -1.628791 34 1 0 2.669792 0.709764 2.150129 35 1 0 0.068355 1.963796 1.017343 36 1 0 3.825555 2.269629 0.087071 37 1 0 1.929427 2.197391 -1.385774 38 1 0 3.772729 -1.043557 2.545509 39 1 0 5.252997 -2.939717 1.918510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3063953 0.0811216 0.0729069 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2760.7432087187 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44770168 A.U. after 13 cycles Convg = 0.3623D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002714808 RMS 0.000530631 Step number 20 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.38D-01 RLast= 3.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00234 0.00286 0.00436 0.00549 0.00973 Eigenvalues --- 0.01339 0.02008 0.02367 0.02432 0.02587 Eigenvalues --- 0.02597 0.02663 0.02707 0.02786 0.02804 Eigenvalues --- 0.02823 0.03340 0.03541 0.03978 0.04114 Eigenvalues --- 0.04558 0.05202 0.05326 0.05374 0.05413 Eigenvalues --- 0.05432 0.05523 0.05666 0.05746 0.05825 Eigenvalues --- 0.06037 0.06460 0.06576 0.06950 0.07808 Eigenvalues --- 0.08691 0.10396 0.11609 0.13686 0.13826 Eigenvalues --- 0.14165 0.14377 0.14605 0.15024 0.15101 Eigenvalues --- 0.15942 0.15977 0.16001 0.16011 0.16059 Eigenvalues --- 0.16143 0.16330 0.16580 0.17413 0.17915 Eigenvalues --- 0.18819 0.19918 0.20818 0.21612 0.21872 Eigenvalues --- 0.21981 0.22184 0.22409 0.23084 0.23457 Eigenvalues --- 0.24014 0.24616 0.25007 0.25406 0.25906 Eigenvalues --- 0.26539 0.27819 0.28145 0.28945 0.33642 Eigenvalues --- 0.33917 0.34239 0.34306 0.34412 0.34967 Eigenvalues --- 0.37144 0.38543 0.38925 0.41716 0.43017 Eigenvalues --- 0.45320 0.48542 0.49222 0.50120 0.51274 Eigenvalues --- 0.51613 0.52090 0.53294 0.53930 0.56813 Eigenvalues --- 0.61027 0.61178 0.62606 0.65858 0.77069 Eigenvalues --- 0.77203 0.78904 0.92075 0.93697 0.94093 Eigenvalues --- 0.95080 0.96335 0.98395 0.99673 1.00223 Eigenvalues --- 1.031011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.569 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.97411 0.05704 -0.11432 -0.09871 0.18188 Cosine: 0.773 > 0.670 Length: 1.426 GDIIS step was calculated using 5 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.03352074 RMS(Int)= 0.00044055 Iteration 2 RMS(Cart)= 0.00071552 RMS(Int)= 0.00007216 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00007216 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10451 0.00129 -0.00125 0.00156 0.00031 3.10482 R2 3.01395 -0.00072 -0.00199 -0.00034 -0.00233 3.01162 R3 3.05359 -0.00271 -0.00296 -0.00165 -0.00461 3.04898 R4 2.78463 -0.00071 -0.00039 -0.00062 -0.00101 2.78361 R5 3.09237 -0.00060 -0.00127 -0.00022 -0.00149 3.09088 R6 3.01730 -0.00137 -0.00188 0.00005 -0.00183 3.01546 R7 3.04884 -0.00181 -0.00269 -0.00068 -0.00337 3.04547 R8 2.78724 0.00097 -0.00028 0.00064 0.00036 2.78760 R9 2.73872 0.00028 -0.00030 0.00046 0.00017 2.73889 R10 1.84590 0.00080 -0.00140 0.00034 -0.00105 1.84484 R11 1.83654 0.00012 -0.00111 -0.00034 -0.00145 1.83509 R12 1.83643 0.00049 -0.00113 -0.00003 -0.00116 1.83527 R13 2.68203 -0.00224 -0.00091 -0.00444 -0.00535 2.67668 R14 1.84950 -0.00119 -0.00125 -0.00125 -0.00251 1.84700 R15 2.69977 -0.00038 -0.00146 0.00196 0.00050 2.70027 R16 1.83269 -0.00050 0.00033 -0.00113 -0.00080 1.83190 R17 2.68973 -0.00137 -0.00115 -0.00183 -0.00294 2.68679 R18 2.69845 -0.00004 -0.00048 -0.00061 -0.00117 2.69728 R19 2.31086 -0.00053 0.00026 0.00042 0.00068 2.31154 R20 2.30346 -0.00040 0.00021 -0.00008 0.00013 2.30359 R21 2.76476 0.00047 0.00047 0.00227 0.00274 2.76750 R22 2.64665 0.00034 -0.00073 -0.00071 -0.00144 2.64521 R23 2.61316 0.00043 -0.00026 0.00002 -0.00024 2.61292 R24 2.60598 0.00035 -0.00081 -0.00071 -0.00152 2.60446 R25 2.67216 0.00008 -0.00111 0.00019 -0.00091 2.67125 R26 1.91569 0.00043 -0.00054 0.00002 -0.00052 1.91517 R27 2.85591 0.00022 0.00028 0.00100 0.00128 2.85719 R28 2.06681 0.00005 -0.00023 0.00015 -0.00008 2.06674 R29 2.06863 -0.00017 0.00000 -0.00032 -0.00031 2.06831 R30 2.92112 0.00085 0.00030 0.00111 0.00153 2.92264 R31 2.06892 0.00000 0.00037 -0.00039 -0.00002 2.06891 R32 2.90315 0.00016 -0.00075 0.00013 -0.00071 2.90244 R33 2.07830 -0.00018 0.00033 -0.00057 -0.00024 2.07806 R34 2.92407 0.00088 0.00323 0.00134 0.00460 2.92867 R35 2.06830 0.00080 -0.00012 0.00177 0.00165 2.06995 R36 2.06276 -0.00029 0.00020 -0.00173 -0.00153 2.06123 R37 2.74849 0.00050 -0.00120 -0.00066 -0.00186 2.74663 R38 2.55040 -0.00026 -0.00000 0.00007 0.00007 2.55047 R39 2.04846 0.00031 -0.00069 -0.00003 -0.00072 2.04774 R40 2.04284 0.00039 -0.00058 0.00009 -0.00049 2.04234 A1 1.74632 -0.00087 0.00033 -0.00332 -0.00299 1.74332 A2 1.79855 0.00099 -0.00058 0.00483 0.00425 1.80280 A3 1.98956 0.00002 0.00027 -0.00148 -0.00120 1.98836 A4 1.77499 0.00042 0.00138 0.00089 0.00227 1.77726 A5 2.05280 -0.00005 0.00027 -0.00103 -0.00076 2.05203 A6 2.05699 -0.00043 -0.00146 0.00038 -0.00108 2.05590 A7 1.76385 -0.00009 0.00044 -0.00026 0.00018 1.76403 A8 1.81221 0.00018 0.00128 -0.00079 0.00049 1.81270 A9 2.00159 -0.00005 0.00138 -0.00004 0.00134 2.00294 A10 1.79996 0.00000 0.00072 0.00210 0.00281 1.80277 A11 2.02691 0.00007 -0.00152 -0.00045 -0.00198 2.02494 A12 2.02518 -0.00009 -0.00182 -0.00042 -0.00226 2.02292 A13 2.17702 0.00071 -0.00083 -0.00126 -0.00209 2.17493 A14 2.08326 0.00059 0.00129 -0.00088 0.00041 2.08366 A15 1.93637 -0.00108 0.00138 -0.00427 -0.00289 1.93348 A16 1.98272 -0.00008 0.00084 -0.00017 0.00066 1.98338 A17 1.93523 0.00004 -0.00139 0.00099 -0.00039 1.93484 A18 1.83169 0.00103 0.00480 0.00487 0.00967 1.84136 A19 1.89240 0.00038 0.00158 -0.00104 0.00054 1.89294 A20 1.91781 0.00087 0.00121 0.00550 0.00618 1.92399 A21 2.08093 -0.00098 -0.00015 -0.00097 -0.00114 2.07980 A22 2.08714 0.00088 -0.00030 0.00109 0.00076 2.08791 A23 2.10781 0.00010 -0.00022 -0.00025 -0.00051 2.10730 A24 2.24773 -0.00006 -0.00061 -0.00048 -0.00113 2.24659 A25 2.00796 0.00005 0.00061 0.00074 0.00134 2.00930 A26 2.02721 0.00001 0.00011 -0.00018 -0.00009 2.02712 A27 1.89829 0.00003 0.00034 0.00067 0.00101 1.89930 A28 1.91173 -0.00009 0.00075 -0.00136 -0.00060 1.91113 A29 1.90179 0.00002 -0.00039 0.00010 -0.00028 1.90152 A30 1.91449 0.00011 -0.00016 -0.00054 -0.00070 1.91379 A31 1.91962 -0.00018 -0.00097 -0.00077 -0.00174 1.91788 A32 1.91773 0.00011 0.00042 0.00188 0.00229 1.92002 A33 1.89484 0.00087 0.00262 0.00215 0.00477 1.89961 A34 1.88213 -0.00026 0.00110 -0.00083 0.00013 1.88227 A35 1.92617 -0.00003 -0.00186 0.00044 -0.00138 1.92479 A36 2.04567 -0.00134 -0.00019 -0.00581 -0.00591 2.03975 A37 1.84875 0.00006 -0.00179 -0.00096 -0.00277 1.84598 A38 1.86499 0.00071 -0.00015 0.00526 0.00512 1.87012 A39 1.91759 0.00015 0.00006 0.00213 0.00235 1.91995 A40 1.83651 -0.00009 0.00146 0.00575 0.00687 1.84338 A41 1.93116 -0.00016 0.00031 -0.00377 -0.00338 1.92778 A42 1.96491 0.00017 -0.00081 -0.00130 -0.00196 1.96295 A43 1.91470 -0.00015 -0.00007 -0.00150 -0.00171 1.91299 A44 1.89788 0.00008 -0.00082 -0.00120 -0.00205 1.89583 A45 1.88213 -0.00056 -0.00364 -0.00322 -0.00691 1.87522 A46 1.91155 0.00079 0.00577 0.00351 0.00933 1.92088 A47 1.94022 -0.00040 0.00025 -0.00355 -0.00323 1.93699 A48 1.80297 -0.00004 -0.00086 0.00295 0.00185 1.80483 A49 1.95680 -0.00004 -0.00093 -0.00143 -0.00232 1.95448 A50 1.96393 0.00027 -0.00071 0.00209 0.00149 1.96542 A51 1.90299 -0.00011 -0.00270 0.00030 -0.00226 1.90073 A52 1.95096 0.00061 0.00607 0.00144 0.00766 1.95861 A53 1.94836 0.00011 -0.00077 0.00063 -0.00025 1.94811 A54 1.78750 -0.00021 0.00066 0.00118 0.00160 1.78910 A55 1.93991 -0.00006 -0.00069 -0.00069 -0.00129 1.93862 A56 1.92806 -0.00036 -0.00264 -0.00280 -0.00531 1.92276 A57 2.14888 -0.00039 0.00052 -0.00096 -0.00039 2.14849 A58 2.14085 0.00044 -0.00120 0.00018 -0.00097 2.13988 A59 1.99341 -0.00006 0.00048 0.00079 0.00130 1.99472 A60 2.10138 0.00002 -0.00011 -0.00027 -0.00038 2.10100 A61 2.21743 -0.00002 -0.00052 0.00028 -0.00024 2.21719 A62 1.96437 -0.00000 0.00063 -0.00001 0.00061 1.96499 A63 2.15779 -0.00015 -0.00044 -0.00032 -0.00076 2.15702 A64 1.99942 -0.00008 -0.00020 0.00008 -0.00012 1.99930 A65 2.12595 0.00024 0.00064 0.00025 0.00089 2.12684 A66 2.09437 0.00017 -0.00002 0.00035 0.00032 2.09470 A67 2.06810 -0.00018 0.00019 -0.00009 0.00010 2.06820 A68 2.12070 0.00001 -0.00014 -0.00027 -0.00041 2.12028 D1 -2.19671 -0.00064 -0.00197 -0.00030 -0.00227 -2.19899 D2 -0.37065 -0.00020 -0.00056 0.00086 0.00030 -0.37036 D3 1.87935 0.00001 -0.00269 0.00404 0.00135 1.88070 D4 -2.55159 -0.00003 -0.00066 -0.01583 -0.01649 -2.56808 D5 1.88647 -0.00094 -0.00047 -0.02023 -0.02071 1.86576 D6 -0.38779 -0.00069 0.00009 -0.02077 -0.02067 -0.40846 D7 1.31241 -0.00077 0.00334 -0.02851 -0.02519 1.28722 D8 3.11636 -0.00131 0.00393 -0.03049 -0.02656 3.08980 D9 -0.89518 -0.00132 0.00441 -0.03082 -0.02639 -0.92157 D10 -2.71824 0.00026 -0.01735 0.01334 -0.00400 -2.72225 D11 1.70357 0.00024 -0.01859 0.01140 -0.00719 1.69637 D12 -0.52408 0.00026 -0.01813 0.01258 -0.00556 -0.52964 D13 -0.64962 -0.00000 -0.00223 0.00149 -0.00074 -0.65036 D14 1.22140 0.00016 -0.00053 0.00115 0.00062 1.22202 D15 -2.82676 0.00009 -0.00341 0.00199 -0.00141 -2.82817 D16 -1.77209 0.00033 -0.01184 0.00725 -0.00458 -1.77667 D17 2.67694 0.00037 -0.01293 0.00711 -0.00582 2.67112 D18 0.44083 0.00034 -0.01025 0.00629 -0.00397 0.43686 D19 2.78121 -0.00010 0.00263 -0.00807 -0.00544 2.77577 D20 0.68895 -0.00020 0.00218 -0.00701 -0.00484 0.68411 D21 -1.40938 -0.00030 0.00144 -0.00855 -0.00710 -1.41648 D22 -2.33401 -0.00088 -0.08200 0.00722 -0.07478 -2.40879 D23 -0.38359 -0.00083 -0.08240 0.01073 -0.07163 -0.45522 D24 1.79755 -0.00019 -0.07866 0.01345 -0.06526 1.73230 D25 -2.63505 -0.00019 -0.02932 0.02202 -0.00755 -2.64261 D26 1.68453 -0.00020 -0.03210 0.01965 -0.01231 1.67222 D27 -0.48502 -0.00027 -0.03280 0.02177 -0.01092 -0.49594 D28 -2.43919 0.00136 0.00096 0.02813 0.02914 -2.41005 D29 -0.20630 0.00010 0.00320 0.02175 0.02503 -0.18126 D30 1.82495 0.00079 0.00267 0.02781 0.03050 1.85544 D31 2.62811 0.00006 -0.00416 -0.02300 -0.02718 2.60093 D32 0.50871 -0.00018 -0.00404 -0.02599 -0.03021 0.47850 D33 -1.53825 -0.00014 -0.00402 -0.02593 -0.02997 -1.56822 D34 1.19845 -0.00034 -0.00294 -0.00571 -0.00872 1.18973 D35 -0.93807 0.00025 -0.00641 -0.00216 -0.00852 -0.94659 D36 -3.01610 0.00011 -0.00480 -0.00462 -0.00941 -3.02550 D37 -1.81462 -0.00034 0.00339 -0.00450 -0.00118 -1.81580 D38 2.33204 0.00025 -0.00007 -0.00095 -0.00098 2.33106 D39 0.25402 0.00010 0.00153 -0.00341 -0.00186 0.25215 D40 0.09502 0.00024 0.00461 0.00206 0.00666 0.10169 D41 -3.05628 -0.00014 -0.00063 0.00250 0.00185 -3.05443 D42 3.10653 0.00030 -0.00179 0.00093 -0.00087 3.10567 D43 -0.04477 -0.00008 -0.00704 0.00137 -0.00568 -0.05045 D44 3.05388 -0.00007 -0.00178 -0.00289 -0.00469 3.04919 D45 -0.09592 -0.00002 -0.00183 -0.00101 -0.00285 -0.09876 D46 0.04283 0.00001 0.00465 -0.00161 0.00302 0.04584 D47 -3.10697 0.00006 0.00460 0.00028 0.00486 -3.10211 D48 -3.11913 -0.00032 -0.00105 -0.00190 -0.00296 -3.12209 D49 0.03213 0.00006 0.00413 -0.00232 0.00182 0.03395 D50 -0.00470 -0.00026 0.00157 0.00179 0.00336 -0.00133 D51 -3.13663 0.00013 0.00675 0.00136 0.00815 -3.12848 D52 3.12842 -0.00002 0.00101 0.00075 0.00177 3.13019 D53 -0.01254 0.00002 0.00138 0.00300 0.00440 -0.00814 D54 0.01424 -0.00009 -0.00166 -0.00299 -0.00463 0.00961 D55 -3.12671 -0.00005 -0.00128 -0.00074 -0.00200 -3.12872 D56 1.23977 -0.00016 -0.00308 -0.01157 -0.01453 1.22524 D57 -3.00283 -0.00007 -0.00170 -0.00383 -0.00564 -3.00847 D58 -0.88690 0.00004 -0.00346 -0.00728 -0.01074 -0.89764 D59 -2.95287 -0.00018 -0.00205 -0.01314 -0.01507 -2.96794 D60 -0.91229 -0.00009 -0.00066 -0.00540 -0.00617 -0.91847 D61 1.20364 0.00002 -0.00242 -0.00885 -0.01128 1.19236 D62 -0.84172 -0.00009 -0.00226 -0.01164 -0.01378 -0.85550 D63 1.19886 0.00000 -0.00087 -0.00390 -0.00488 1.19398 D64 -2.96839 0.00012 -0.00263 -0.00735 -0.00999 -2.97838 D65 1.84684 0.00072 0.00398 -0.00400 -0.00003 1.84681 D66 -0.17604 0.00008 -0.00059 -0.00801 -0.00854 -0.18458 D67 -2.29486 -0.00019 0.00135 -0.01160 -0.01026 -2.30511 D68 -2.29329 0.00073 0.00818 -0.00597 0.00220 -2.29108 D69 1.96702 0.00008 0.00361 -0.00998 -0.00631 1.96071 D70 -0.15180 -0.00019 0.00554 -0.01357 -0.00802 -0.15982 D71 -0.22395 0.00051 0.00567 -0.00689 -0.00122 -0.22518 D72 -2.24683 -0.00013 0.00109 -0.01090 -0.00974 -2.25657 D73 1.91754 -0.00041 0.00303 -0.01449 -0.01145 1.90609 D74 -2.66173 0.00000 -0.00258 0.01850 0.01598 -2.64574 D75 -0.59269 0.00055 0.00364 0.02089 0.02458 -0.56811 D76 1.46639 -0.00001 0.00071 0.01797 0.01871 1.48510 D77 1.53321 -0.00021 -0.00319 0.01299 0.00984 1.54304 D78 -2.68094 0.00033 0.00303 0.01538 0.01843 -2.66251 D79 -0.62186 -0.00023 0.00010 0.01246 0.01256 -0.60930 D80 -0.59229 -0.00019 -0.00184 0.01659 0.01470 -0.57760 D81 1.47674 0.00036 0.00438 0.01897 0.02329 1.50003 D82 -2.74736 -0.00021 0.00145 0.01605 0.01742 -2.72994 D83 0.48818 0.00003 0.00037 -0.00531 -0.00500 0.48318 D84 -1.54667 -0.00000 0.00033 -0.00696 -0.00671 -1.55337 D85 2.66904 0.00034 0.00179 -0.00553 -0.00369 2.66535 D86 2.49002 -0.00030 -0.00193 -0.00603 -0.00801 2.48201 D87 0.45517 -0.00033 -0.00196 -0.00768 -0.00971 0.44546 D88 -1.61231 0.00002 -0.00051 -0.00625 -0.00669 -1.61900 D89 -1.67917 -0.00024 -0.00401 -0.00481 -0.00885 -1.68802 D90 2.56916 -0.00027 -0.00405 -0.00646 -0.01056 2.55861 D91 0.50169 0.00008 -0.00259 -0.00503 -0.00754 0.49415 D92 -3.13575 -0.00005 -0.00386 -0.00034 -0.00419 -3.13994 D93 -0.00003 -0.00006 -0.00234 -0.00098 -0.00331 -0.00333 D94 0.00516 -0.00010 -0.00427 -0.00277 -0.00703 -0.00187 D95 3.14088 -0.00010 -0.00274 -0.00341 -0.00615 3.13473 D96 -0.02113 0.00009 0.00152 0.00236 0.00387 -0.01727 D97 3.12651 0.00010 -0.00008 0.00302 0.00295 3.12946 D98 3.12924 0.00004 0.00158 0.00034 0.00189 3.13113 D99 -0.00630 0.00005 -0.00002 0.00100 0.00098 -0.00532 Item Value Threshold Converged? Maximum Force 0.002715 0.002500 NO RMS Force 0.000531 0.001667 YES Maximum Displacement 0.205227 0.010000 NO RMS Displacement 0.033707 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.903064 0.000000 3 O 1.642998 1.635624 0.000000 4 O 1.593682 3.854743 2.477554 0.000000 5 O 1.613452 2.999780 2.553766 2.489432 0.000000 6 O 4.051739 1.595715 2.494790 4.916623 4.511667 7 O 3.679466 1.611595 2.556439 4.076146 3.467417 8 O 6.895176 8.842057 7.404698 5.419171 7.819052 9 O 5.478679 7.866065 6.258538 4.368157 6.647822 10 O 4.495795 6.435810 5.197900 2.919712 4.968125 11 O 1.473026 3.843964 2.613844 2.623521 2.643769 12 O 3.263706 1.475135 2.621506 4.541354 2.852285 13 O 6.221182 8.691247 7.448000 4.976809 6.379738 14 O 9.456648 11.200196 10.429248 8.240519 8.993854 15 N 6.642616 8.572950 7.455832 5.136420 6.811277 16 N 7.666971 9.750117 8.757190 6.400154 7.457875 17 C 2.628158 5.248193 3.786946 1.449359 3.492080 18 C 5.885706 7.812691 6.564013 4.310216 6.368939 19 C 3.883525 6.127664 4.667001 2.408460 4.757418 20 C 6.271355 8.473464 7.045011 4.785221 7.015582 21 C 5.106840 7.556329 6.033854 3.787265 5.998882 22 C 6.692890 8.895729 7.763786 5.338001 6.727640 23 C 8.525978 10.317879 9.460638 7.224758 8.208531 24 C 7.517094 9.112022 8.161459 6.016682 7.538979 25 C 8.392582 9.945713 9.108850 6.979766 8.196768 26 H 2.161930 2.890217 2.835040 3.367185 0.976249 27 H 4.158050 2.175319 2.526132 4.773214 4.869866 28 H 3.829149 2.157545 3.074628 4.208117 3.201288 29 H 6.759836 8.775939 7.264268 5.398528 7.839859 30 H 6.086266 8.609543 6.990654 5.085763 7.221757 31 H 7.946619 10.152926 9.164566 6.805618 7.659590 32 H 2.741090 5.484915 3.929667 2.086859 3.883287 33 H 3.041275 5.725713 4.422030 2.080582 3.438792 34 H 6.419064 8.030479 6.853700 4.826126 6.942962 35 H 3.981414 5.886913 4.401665 2.588216 5.076106 36 H 7.097607 9.422449 7.997033 5.654836 7.747230 37 H 5.216193 7.874276 6.381144 4.042651 5.945011 38 H 7.651961 9.006023 8.089645 6.117077 7.776909 39 H 9.178828 10.508751 9.778858 7.778263 8.921731 6 7 8 9 10 6 O 0.000000 7 O 2.515152 0.000000 8 O 9.409056 8.652589 0.000000 9 O 8.441736 8.156850 2.653035 0.000000 10 O 7.399683 6.101180 3.232267 3.558847 0.000000 11 O 4.720569 4.948957 7.293954 5.391616 5.313089 12 O 2.605300 2.617338 9.842772 8.661149 7.248179 13 O 9.866131 8.541715 4.319122 4.308580 3.040390 14 O 12.515531 10.483980 7.480035 8.568974 6.054690 15 N 9.625535 8.049294 3.576940 4.803374 2.347552 16 N 11.019535 9.269484 5.621925 6.364089 4.179319 17 C 6.250645 5.521799 4.555877 3.211565 2.408294 18 C 8.705536 7.403251 2.389880 3.627003 1.421789 19 C 6.965104 6.136824 3.091536 2.413071 1.427339 20 C 9.257349 8.310513 1.416438 2.473576 2.400252 21 C 8.354197 7.657301 2.431853 1.428924 2.361501 22 C 10.076559 8.522355 4.373775 5.001420 2.978467 23 C 11.574454 9.632087 6.291810 7.431305 4.890125 24 C 10.149366 8.359905 4.414711 6.032918 3.292003 25 C 11.081980 9.125611 5.676305 7.205297 4.436119 26 H 4.377585 3.613482 8.744031 7.446634 5.940181 27 H 0.971087 2.801172 8.819633 7.957475 7.062271 28 H 3.339158 0.971183 8.899539 8.448621 6.113368 29 H 9.253200 8.752228 0.977388 2.005790 3.672793 30 H 9.209780 8.982121 3.197386 0.969398 4.294499 31 H 11.482012 9.771907 6.314584 6.757874 4.859861 32 H 6.345724 6.034018 4.866538 2.935843 3.344949 33 H 6.906769 5.937864 5.009763 3.789128 2.583902 34 H 8.795988 7.476715 2.329576 4.169172 2.073475 35 H 6.497175 5.902612 3.013313 2.464879 2.084116 36 H 10.269928 9.266707 2.077791 3.064594 3.229393 37 H 8.805087 8.049531 3.325052 2.092854 2.834290 38 H 9.915760 8.161613 4.237883 6.142527 3.414477 39 H 11.612731 9.556597 6.432871 8.142913 5.286457 11 12 13 14 15 11 O 0.000000 12 O 3.937502 0.000000 13 O 6.607697 9.129118 0.000000 14 O 10.271727 11.562787 4.567772 0.000000 15 N 7.410005 9.282053 2.307754 4.059686 0.000000 16 N 8.329695 10.161472 2.283123 2.286254 2.333667 17 C 3.032061 5.825074 3.865184 7.694366 4.441968 18 C 6.602181 8.663403 2.795438 5.520132 1.464498 19 C 4.393652 6.938653 3.472660 7.236215 3.490240 20 C 6.671244 9.314082 2.910682 6.428801 2.565943 21 C 5.290454 8.294080 2.983285 7.189816 3.474267 22 C 7.300973 9.409718 1.223216 3.590007 1.399784 23 C 9.347497 10.778214 3.617483 1.219005 2.843771 24 C 8.444985 9.864926 3.548859 3.575312 1.382699 25 C 9.339275 10.579555 4.069497 2.394332 2.407948 26 H 2.845684 2.276494 7.255672 9.807425 7.771878 27 H 4.836860 3.423579 9.676570 12.418068 9.314987 28 H 5.153853 2.677998 8.344758 9.996276 7.897246 29 H 6.986730 9.770045 4.741488 8.285869 4.369304 30 H 5.821109 9.311232 4.422695 8.803677 5.255427 31 H 8.493104 10.437500 2.470248 2.480692 3.239748 32 H 2.591713 5.995807 4.455340 8.580656 5.298859 33 H 3.422862 6.093392 3.225177 6.985113 4.177752 34 H 7.236555 9.013563 3.840317 5.921457 2.052976 35 H 4.508590 6.876187 4.506008 8.092319 4.199511 36 H 7.415400 10.183415 2.634070 6.042155 2.641017 37 H 5.267660 8.437139 2.365070 6.864821 3.592116 38 H 8.651417 9.890827 4.384633 4.506369 2.081160 39 H 10.207131 11.171913 5.150176 2.703457 3.387682 16 17 18 19 20 16 N 0.000000 17 C 5.634136 0.000000 18 C 3.687641 3.603327 0.000000 19 C 5.171531 1.511962 2.337241 0.000000 20 C 4.400491 3.740681 1.546597 2.406626 0.000000 21 C 4.986063 2.533780 2.430118 1.535904 1.549786 22 C 1.378221 4.455053 2.470240 3.857957 3.086064 23 C 1.413565 6.650057 4.304103 6.085982 5.253257 24 C 2.675010 5.561483 2.461458 4.602892 3.706625 25 C 2.385127 6.547408 3.725131 5.759938 4.880832 26 H 8.324654 4.350993 7.341314 5.671638 7.952032 27 H 10.875199 6.052023 8.297749 6.588324 8.795061 28 H 8.907612 5.611783 7.419128 6.296308 8.425266 29 H 6.315014 4.479481 3.116877 3.132462 1.923960 30 H 6.565213 3.814341 4.245293 3.208056 2.926141 31 H 1.013464 5.968777 4.487243 5.697334 5.017181 32 H 6.437273 1.093671 4.380240 2.143448 4.166608 33 H 4.937189 1.094505 3.691011 2.147044 3.939123 34 H 4.385647 4.346334 1.094819 2.981220 2.142235 35 H 6.108705 2.147351 2.853036 1.099663 2.844752 36 H 4.030145 4.496273 2.204570 3.332971 1.095371 37 H 4.588222 2.633552 2.945999 2.180271 2.181079 38 H 3.755919 5.808919 2.575436 4.710293 3.860611 39 H 3.375654 7.466661 4.584831 6.654016 5.784277 21 22 23 24 25 21 C 0.000000 22 C 3.615961 0.000000 23 C 6.053949 2.516930 0.000000 24 C 4.762081 2.418641 2.428324 0.000000 25 C 5.880502 2.846419 1.453454 1.349651 0.000000 26 H 6.877178 7.640080 9.074419 8.490016 9.107402 27 H 7.953928 9.866101 11.421374 9.833707 10.842656 28 H 7.806005 8.280594 9.223577 8.155452 8.798768 29 H 2.328948 5.010000 7.103126 5.315752 6.573574 30 H 1.964347 5.254441 7.717586 6.538519 7.631597 31 H 5.414864 2.027979 2.070708 3.688386 3.304339 32 H 2.717607 5.225451 7.545937 6.496096 7.502404 33 H 2.847075 3.889113 6.026035 5.321542 6.134636 34 H 3.214371 3.337112 4.713050 2.466330 3.815588 35 H 2.155688 4.795014 6.912433 5.157885 6.406573 36 H 2.215170 2.845638 4.939984 3.772994 4.758867 37 H 1.090756 3.299486 5.816029 4.965839 5.909146 38 H 5.001731 3.359067 3.429740 1.083617 2.130655 39 H 6.850831 3.927114 2.186229 2.124421 1.080762 26 27 28 29 30 26 H 0.000000 27 H 4.906000 0.000000 28 H 3.324244 3.733885 0.000000 29 H 8.721677 8.641376 9.069259 0.000000 30 H 7.983212 8.760045 9.244450 2.524910 0.000000 31 H 8.469349 11.396587 9.365406 6.923787 6.844794 32 H 4.595572 6.137621 6.216290 4.571610 3.400313 33 H 4.293057 6.822812 5.852331 5.048218 4.223132 34 H 7.914264 8.307457 7.555941 3.182155 4.868972 35 H 5.948007 5.993030 6.222009 2.913973 3.406051 36 H 8.674404 9.839909 9.319384 2.554846 3.198016 37 H 6.786770 8.506466 8.099030 3.259096 2.191657 38 H 8.733401 9.525471 8.040733 5.172232 6.749265 39 H 9.815542 11.367192 9.208766 7.366934 8.606280 31 32 33 34 35 31 H 0.000000 32 H 6.686138 0.000000 33 H 5.144922 1.792547 0.000000 34 H 5.282598 5.119779 4.590798 0.000000 35 H 6.706012 2.530316 3.051834 3.137078 0.000000 36 H 4.550173 4.868519 4.490043 2.832201 3.895638 37 H 4.829095 2.746860 2.554929 3.913877 3.043205 38 H 4.768819 6.742614 5.759000 2.107793 5.042537 39 H 4.217519 8.451520 7.095269 4.476418 7.213065 36 37 38 39 36 H 0.000000 37 H 2.399164 0.000000 38 H 4.115962 5.418489 0.000000 39 H 5.692814 6.946243 2.486050 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.877239 0.227395 -0.986548 2 15 0 -5.002167 -0.947939 0.604381 3 8 0 -3.883625 0.209066 0.312025 4 8 0 -1.473180 0.351119 -0.242818 5 8 0 -2.862731 -1.312973 -1.466427 6 8 0 -6.032750 -0.151794 1.526529 7 8 0 -4.268719 -1.940994 1.640302 8 8 0 2.827533 3.009353 1.707842 9 8 0 1.216312 3.793124 -0.248753 10 8 0 1.299758 0.356259 0.671240 11 8 0 -3.211752 1.255415 -1.987088 12 8 0 -5.568043 -1.579278 -0.602771 13 8 0 3.312773 0.282236 -1.606096 14 8 0 5.849906 -3.401977 -0.681935 15 7 0 3.547597 -0.317873 0.609859 16 7 0 4.581875 -1.542968 -1.085846 17 6 0 -0.396212 1.087143 -0.874520 18 6 0 2.617107 0.716830 1.066291 19 6 0 0.599184 1.501094 0.185603 20 6 0 2.880817 2.159687 0.575798 21 6 0 1.679698 2.446071 -0.360756 22 6 0 3.775095 -0.473357 -0.762535 23 6 0 5.163942 -2.502910 -0.226848 24 6 0 4.059638 -1.225705 1.518437 25 6 0 4.838810 -2.271435 1.170734 26 1 0 -3.702216 -1.546529 -1.906629 27 1 0 -5.607042 0.468381 2.140669 28 1 0 -3.947581 -2.737692 1.187160 29 1 0 2.333054 3.800816 1.417386 30 1 0 1.628447 4.318871 -0.951225 31 1 0 4.764680 -1.660317 -2.075756 32 1 0 -0.800964 1.976251 -1.366229 33 1 0 0.091515 0.441097 -1.611194 34 1 0 2.696355 0.727489 2.158185 35 1 0 0.073237 2.007237 1.008074 36 1 0 3.844896 2.248854 0.063510 37 1 0 1.937151 2.193948 -1.390271 38 1 0 3.790811 -1.030777 2.549921 39 1 0 5.230116 -2.954544 1.911199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3037329 0.0819234 0.0733772 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2763.4639154340 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44796963 A.U. after 11 cycles Convg = 0.7687D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001769914 RMS 0.000426266 Step number 21 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 1.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00284 0.00302 0.00500 0.01093 Eigenvalues --- 0.01332 0.02015 0.02264 0.02450 0.02537 Eigenvalues --- 0.02597 0.02664 0.02700 0.02774 0.02809 Eigenvalues --- 0.02854 0.03007 0.03428 0.03762 0.04117 Eigenvalues --- 0.04565 0.05195 0.05310 0.05326 0.05413 Eigenvalues --- 0.05420 0.05523 0.05666 0.05739 0.05824 Eigenvalues --- 0.05917 0.06460 0.06580 0.07373 0.07802 Eigenvalues --- 0.08723 0.10786 0.11632 0.13696 0.13825 Eigenvalues --- 0.14303 0.14567 0.14727 0.15042 0.15317 Eigenvalues --- 0.15910 0.15999 0.16002 0.16013 0.16127 Eigenvalues --- 0.16243 0.16382 0.16733 0.17426 0.18012 Eigenvalues --- 0.18521 0.19965 0.20809 0.21594 0.21880 Eigenvalues --- 0.21922 0.22115 0.22420 0.22996 0.23507 Eigenvalues --- 0.23956 0.24596 0.25004 0.25531 0.26171 Eigenvalues --- 0.26833 0.27829 0.28145 0.30051 0.33633 Eigenvalues --- 0.33909 0.34249 0.34300 0.34446 0.34803 Eigenvalues --- 0.37152 0.38335 0.39131 0.40950 0.43437 Eigenvalues --- 0.45831 0.48544 0.49322 0.50231 0.51273 Eigenvalues --- 0.51594 0.51843 0.53630 0.55407 0.56929 Eigenvalues --- 0.61031 0.61316 0.63345 0.66176 0.77051 Eigenvalues --- 0.77252 0.80996 0.92047 0.93643 0.94138 Eigenvalues --- 0.94745 0.95733 0.98415 0.99809 1.00100 Eigenvalues --- 1.038931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.111 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.52663 -0.13517 -0.44225 0.08621 0.03042 DIIS coeff's: -0.06584 Cosine: 0.776 > 0.500 Length: 1.364 GDIIS step was calculated using 6 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.06871467 RMS(Int)= 0.00130332 Iteration 2 RMS(Cart)= 0.00368176 RMS(Int)= 0.00020588 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00020587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020587 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10482 0.00146 -0.00007 0.00283 0.00276 3.10758 R2 3.01162 0.00014 -0.00110 -0.00066 -0.00176 3.00986 R3 3.04898 -0.00102 -0.00274 -0.00362 -0.00636 3.04262 R4 2.78361 0.00004 -0.00072 -0.00062 -0.00135 2.78227 R5 3.09088 -0.00058 -0.00041 -0.00117 -0.00158 3.08930 R6 3.01546 -0.00075 -0.00033 -0.00168 -0.00201 3.01345 R7 3.04547 -0.00061 -0.00171 -0.00224 -0.00395 3.04152 R8 2.78760 0.00116 -0.00028 0.00171 0.00144 2.78904 R9 2.73889 0.00023 -0.00060 0.00046 -0.00014 2.73875 R10 1.84484 0.00177 -0.00207 0.00244 0.00037 1.84522 R11 1.83509 0.00086 -0.00208 0.00035 -0.00173 1.83336 R12 1.83527 0.00104 -0.00196 0.00083 -0.00113 1.83414 R13 2.67668 -0.00087 -0.00283 -0.00596 -0.00879 2.66789 R14 1.84700 -0.00060 0.00151 -0.00211 -0.00060 1.84640 R15 2.70027 -0.00112 0.00501 -0.00096 0.00405 2.70432 R16 1.83190 -0.00001 -0.00023 -0.00101 -0.00124 1.83066 R17 2.68679 -0.00124 0.00075 -0.00518 -0.00451 2.68229 R18 2.69728 0.00055 -0.00317 0.00088 -0.00250 2.69478 R19 2.31154 -0.00067 0.00187 -0.00012 0.00176 2.31330 R20 2.30359 -0.00028 0.00062 -0.00042 0.00020 2.30378 R21 2.76750 0.00051 0.00244 0.00393 0.00637 2.77387 R22 2.64521 0.00088 -0.00357 0.00075 -0.00281 2.64240 R23 2.61292 0.00060 -0.00143 0.00067 -0.00076 2.61216 R24 2.60446 0.00094 -0.00306 0.00049 -0.00256 2.60190 R25 2.67125 0.00043 -0.00088 0.00047 -0.00041 2.67084 R26 1.91517 0.00066 -0.00141 0.00074 -0.00067 1.91450 R27 2.85719 -0.00002 0.00123 0.00082 0.00205 2.85924 R28 2.06674 0.00005 -0.00008 0.00020 0.00012 2.06686 R29 2.06831 -0.00005 -0.00004 -0.00030 -0.00034 2.06798 R30 2.92264 0.00015 0.00028 0.00013 0.00057 2.92321 R31 2.06891 -0.00009 -0.00034 -0.00072 -0.00106 2.06784 R32 2.90244 0.00018 -0.00072 0.00195 0.00116 2.90360 R33 2.07806 -0.00013 0.00033 -0.00069 -0.00036 2.07770 R34 2.92867 -0.00153 0.00183 -0.00247 -0.00046 2.92821 R35 2.06995 0.00054 0.00055 0.00240 0.00295 2.07290 R36 2.06123 0.00020 -0.00254 -0.00098 -0.00352 2.05772 R37 2.74663 0.00105 -0.00368 0.00085 -0.00283 2.74380 R38 2.55047 -0.00022 0.00083 -0.00045 0.00037 2.55084 R39 2.04774 0.00059 -0.00162 0.00075 -0.00087 2.04687 R40 2.04234 0.00059 -0.00145 0.00087 -0.00058 2.04176 A1 1.74332 -0.00037 0.00002 -0.00423 -0.00422 1.73910 A2 1.80280 -0.00002 -0.00022 0.00465 0.00444 1.80724 A3 1.98836 0.00022 -0.00195 -0.00132 -0.00329 1.98507 A4 1.77726 0.00056 0.00004 0.00331 0.00335 1.78061 A5 2.05203 0.00002 -0.00043 -0.00100 -0.00145 2.05058 A6 2.05590 -0.00039 0.00239 -0.00098 0.00140 2.05730 A7 1.76403 0.00015 0.00280 0.00088 0.00367 1.76770 A8 1.81270 0.00030 -0.00024 0.00265 0.00240 1.81509 A9 2.00294 -0.00063 -0.00004 -0.00248 -0.00251 2.00042 A10 1.80277 -0.00038 0.00220 -0.00063 0.00156 1.80433 A11 2.02494 0.00051 -0.00257 0.00053 -0.00203 2.02290 A12 2.02292 0.00006 -0.00134 -0.00047 -0.00181 2.02111 A13 2.17493 0.00021 -0.00708 0.00040 -0.00668 2.16825 A14 2.08366 0.00062 -0.00237 0.00125 -0.00113 2.08253 A15 1.93348 -0.00053 0.00170 -0.00408 -0.00238 1.93110 A16 1.98338 0.00000 0.00070 -0.00047 0.00023 1.98361 A17 1.93484 0.00026 0.00013 0.00168 0.00182 1.93666 A18 1.84136 -0.00063 0.00466 -0.00767 -0.00301 1.83835 A19 1.89294 -0.00021 -0.00167 -0.00033 -0.00200 1.89094 A20 1.92399 0.00008 0.00506 0.00921 0.01239 1.93638 A21 2.07980 -0.00025 -0.00102 -0.00101 -0.00205 2.07775 A22 2.08791 0.00021 0.00089 0.00128 0.00215 2.09006 A23 2.10730 0.00004 -0.00049 -0.00026 -0.00076 2.10653 A24 2.24659 0.00012 -0.00170 0.00001 -0.00171 2.24489 A25 2.00930 -0.00012 0.00194 0.00022 0.00213 2.01143 A26 2.02712 -0.00000 -0.00013 -0.00015 -0.00030 2.02682 A27 1.89930 -0.00018 0.00150 -0.00012 0.00138 1.90069 A28 1.91113 -0.00001 -0.00053 -0.00077 -0.00129 1.90984 A29 1.90152 0.00003 0.00032 -0.00087 -0.00056 1.90096 A30 1.91379 0.00010 -0.00189 0.00004 -0.00185 1.91194 A31 1.91788 0.00008 -0.00130 -0.00048 -0.00178 1.91610 A32 1.92002 -0.00003 0.00190 0.00217 0.00407 1.92409 A33 1.89961 0.00054 0.00211 0.00389 0.00623 1.90584 A34 1.88227 -0.00021 0.00085 -0.00090 -0.00077 1.88150 A35 1.92479 -0.00003 -0.00382 0.00126 -0.00233 1.92246 A36 2.03975 -0.00063 -0.00103 -0.00759 -0.00827 2.03148 A37 1.84598 0.00002 -0.00164 -0.00132 -0.00307 1.84291 A38 1.87012 0.00032 0.00315 0.00500 0.00822 1.87834 A39 1.91995 0.00013 0.00279 0.00027 0.00340 1.92335 A40 1.84338 -0.00017 0.00788 0.00649 0.01349 1.85687 A41 1.92778 -0.00019 -0.00054 -0.00545 -0.00576 1.92202 A42 1.96295 0.00017 -0.00576 0.00044 -0.00485 1.95809 A43 1.91299 -0.00004 -0.00104 -0.00210 -0.00339 1.90960 A44 1.89583 0.00010 -0.00308 0.00044 -0.00267 1.89317 A45 1.87522 -0.00017 0.00499 -0.00234 0.00279 1.87801 A46 1.92088 -0.00069 -0.00079 -0.00470 -0.00548 1.91539 A47 1.93699 0.00057 -0.00266 0.00131 -0.00149 1.93549 A48 1.80483 0.00054 0.00091 0.00515 0.00559 1.81041 A49 1.95448 -0.00020 -0.00142 -0.00191 -0.00314 1.95134 A50 1.96542 -0.00009 -0.00046 0.00236 0.00210 1.96752 A51 1.90073 0.00064 -0.00470 0.00296 -0.00139 1.89934 A52 1.95861 -0.00055 -0.00141 -0.00728 -0.00850 1.95011 A53 1.94811 0.00014 -0.00146 0.00311 0.00149 1.94961 A54 1.78910 -0.00015 0.00178 0.00387 0.00476 1.79386 A55 1.93862 -0.00014 0.00615 -0.00108 0.00522 1.94384 A56 1.92276 0.00003 0.00010 -0.00159 -0.00131 1.92145 A57 2.14849 -0.00019 -0.00031 -0.00079 -0.00112 2.14737 A58 2.13988 0.00044 -0.00167 0.00055 -0.00114 2.13875 A59 1.99472 -0.00026 0.00203 0.00017 0.00219 1.99691 A60 2.10100 0.00014 -0.00087 0.00016 -0.00071 2.10030 A61 2.21719 0.00002 -0.00012 0.00020 0.00007 2.21727 A62 1.96499 -0.00016 0.00099 -0.00035 0.00063 1.96562 A63 2.15702 0.00012 -0.00078 0.00001 -0.00078 2.15624 A64 1.99930 -0.00015 0.00088 -0.00070 0.00018 1.99948 A65 2.12684 0.00002 -0.00009 0.00069 0.00060 2.12744 A66 2.09470 0.00014 -0.00019 0.00046 0.00026 2.09496 A67 2.06820 -0.00019 0.00124 -0.00084 0.00041 2.06860 A68 2.12028 0.00005 -0.00105 0.00037 -0.00067 2.11962 D1 -2.19899 -0.00014 -0.00541 -0.00858 -0.01397 -2.21295 D2 -0.37036 0.00034 -0.00541 -0.00518 -0.01059 -0.38095 D3 1.88070 -0.00003 -0.00382 -0.00377 -0.00760 1.87310 D4 -2.56808 -0.00049 -0.01721 -0.02312 -0.04034 -2.60842 D5 1.86576 -0.00050 -0.01699 -0.02767 -0.04466 1.82110 D6 -0.40846 -0.00049 -0.01990 -0.02849 -0.04839 -0.45685 D7 1.28722 -0.00087 -0.03390 -0.05031 -0.08422 1.20301 D8 3.08980 -0.00110 -0.03393 -0.05258 -0.08651 3.00329 D9 -0.92157 -0.00087 -0.03276 -0.05176 -0.08453 -1.00610 D10 -2.72225 0.00035 0.01638 0.02441 0.04079 -2.68145 D11 1.69637 0.00063 0.01322 0.02406 0.03727 1.73365 D12 -0.52964 0.00074 0.01514 0.02428 0.03943 -0.49021 D13 -0.65036 -0.00012 0.00250 0.00278 0.00527 -0.64509 D14 1.22202 0.00014 0.00370 0.00570 0.00941 1.23142 D15 -2.82817 0.00026 0.00198 0.00494 0.00692 -2.82125 D16 -1.77667 0.00055 0.01346 0.01961 0.03307 -1.74360 D17 2.67112 0.00042 0.00983 0.01804 0.02786 2.69898 D18 0.43686 0.00001 0.01232 0.01817 0.03049 0.46735 D19 2.77577 -0.00019 -0.00790 -0.01751 -0.02542 2.75036 D20 0.68411 -0.00020 -0.00620 -0.01703 -0.02323 0.66088 D21 -1.41648 -0.00018 -0.00840 -0.01868 -0.02708 -1.44357 D22 -2.40879 0.00016 0.03960 0.01967 0.05955 -2.34924 D23 -0.45522 0.00037 0.04296 0.02220 0.06486 -0.39036 D24 1.73230 0.00017 0.03975 0.02276 0.06253 1.79483 D25 -2.64261 -0.00007 0.02725 0.01696 0.04392 -2.59869 D26 1.67222 0.00003 0.02874 0.01450 0.04357 1.71579 D27 -0.49594 0.00029 0.03086 0.01973 0.05055 -0.44539 D28 -2.41005 0.00037 0.03253 0.04188 0.07453 -2.33552 D29 -0.18126 -0.00019 0.03323 0.03438 0.06782 -0.11344 D30 1.85544 0.00005 0.03540 0.04054 0.07595 1.93139 D31 2.60093 0.00014 -0.03543 -0.03979 -0.07533 2.52560 D32 0.47850 -0.00002 -0.03473 -0.04436 -0.07960 0.39890 D33 -1.56822 0.00005 -0.03525 -0.04578 -0.08109 -1.64931 D34 1.18973 -0.00020 -0.01176 -0.01406 -0.02610 1.16364 D35 -0.94659 0.00009 -0.01386 -0.01052 -0.02413 -0.97072 D36 -3.02550 0.00004 -0.01603 -0.01133 -0.02734 -3.05285 D37 -1.81580 -0.00025 -0.00633 -0.01406 -0.02066 -1.83646 D38 2.33106 0.00005 -0.00843 -0.01052 -0.01869 2.31237 D39 0.25215 -0.00000 -0.01061 -0.01132 -0.02191 0.23024 D40 0.10169 0.00009 0.00009 0.00545 0.00554 0.10723 D41 -3.05443 -0.00002 0.00038 0.00084 0.00120 -3.05322 D42 3.10567 0.00015 -0.00530 0.00557 0.00028 3.10595 D43 -0.05045 0.00004 -0.00501 0.00096 -0.00405 -0.05450 D44 3.04919 0.00003 -0.00306 0.00017 -0.00290 3.04629 D45 -0.09876 -0.00001 -0.00161 -0.00082 -0.00244 -0.10120 D46 0.04584 0.00001 0.00249 0.00023 0.00272 0.04856 D47 -3.10211 -0.00003 0.00394 -0.00076 0.00318 -3.09893 D48 -3.12209 -0.00015 0.00306 -0.00735 -0.00429 -3.12638 D49 0.03395 -0.00004 0.00277 -0.00275 0.00001 0.03396 D50 -0.00133 -0.00014 0.00886 -0.00298 0.00588 0.00455 D51 -3.12848 -0.00003 0.00857 0.00161 0.01019 -3.11829 D52 3.13019 0.00007 0.00197 0.00341 0.00538 3.13557 D53 -0.00814 -0.00001 0.00195 0.00297 0.00492 -0.00322 D54 0.00961 0.00006 -0.00391 -0.00100 -0.00490 0.00471 D55 -3.12872 -0.00002 -0.00393 -0.00144 -0.00536 -3.13408 D56 1.22524 -0.00004 0.00032 -0.01653 -0.01591 1.20933 D57 -3.00847 -0.00007 0.00841 -0.00797 0.00016 -3.00831 D58 -0.89764 0.00014 -0.00013 -0.00857 -0.00873 -0.90637 D59 -2.96794 -0.00010 -0.00054 -0.01752 -0.01774 -2.98569 D60 -0.91847 -0.00013 0.00756 -0.00895 -0.00168 -0.92014 D61 1.19236 0.00008 -0.00099 -0.00956 -0.01057 1.18180 D62 -0.85550 -0.00001 -0.00020 -0.01512 -0.01501 -0.87051 D63 1.19398 -0.00004 0.00789 -0.00655 0.00106 1.19503 D64 -2.97838 0.00016 -0.00065 -0.00716 -0.00783 -2.98621 D65 1.84681 -0.00044 -0.01552 -0.01467 -0.03018 1.81662 D66 -0.18458 0.00016 -0.01713 -0.01078 -0.02780 -0.21238 D67 -2.30511 0.00003 -0.01640 -0.01580 -0.03213 -2.33724 D68 -2.29108 -0.00033 -0.01275 -0.01564 -0.02841 -2.31950 D69 1.96071 0.00026 -0.01436 -0.01175 -0.02603 1.93468 D70 -0.15982 0.00014 -0.01363 -0.01677 -0.03036 -0.19018 D71 -0.22518 -0.00046 -0.01316 -0.01835 -0.03146 -0.25664 D72 -2.25657 0.00014 -0.01476 -0.01447 -0.02908 -2.28564 D73 1.90609 0.00001 -0.01404 -0.01948 -0.03340 1.87268 D74 -2.64574 0.00064 0.02536 0.04183 0.06733 -2.57841 D75 -0.56811 0.00022 0.02253 0.03679 0.05942 -0.50869 D76 1.48510 0.00011 0.02630 0.03659 0.06293 1.54803 D77 1.54304 0.00050 0.02013 0.03710 0.05727 1.60031 D78 -2.66251 0.00009 0.01729 0.03206 0.04936 -2.61315 D79 -0.60930 -0.00002 0.02107 0.03186 0.05287 -0.55643 D80 -0.57760 0.00038 0.02742 0.03916 0.06647 -0.51112 D81 1.50003 -0.00004 0.02459 0.03412 0.05856 1.55859 D82 -2.72994 -0.00015 0.02836 0.03392 0.06207 -2.66787 D83 0.48318 0.00048 -0.01500 -0.01047 -0.02547 0.45771 D84 -1.55337 0.00006 -0.00983 -0.01283 -0.02268 -1.57605 D85 2.66535 0.00029 -0.01786 -0.01295 -0.03069 2.63466 D86 2.48201 0.00027 -0.00911 -0.01254 -0.02179 2.46022 D87 0.44546 -0.00015 -0.00394 -0.01491 -0.01900 0.42646 D88 -1.61900 0.00007 -0.01197 -0.01502 -0.02701 -1.64601 D89 -1.68802 0.00032 -0.01048 -0.01035 -0.02092 -1.70894 D90 2.55861 -0.00010 -0.00532 -0.01271 -0.01813 2.54048 D91 0.49415 0.00013 -0.01334 -0.01283 -0.02614 0.46801 D92 -3.13994 -0.00004 -0.00462 -0.00190 -0.00651 3.13674 D93 -0.00333 -0.00007 -0.00256 -0.00311 -0.00567 -0.00900 D94 -0.00187 0.00005 -0.00459 -0.00142 -0.00602 -0.00789 D95 3.13473 0.00001 -0.00253 -0.00263 -0.00517 3.12956 D96 -0.01727 -0.00005 0.00269 0.00004 0.00271 -0.01455 D97 3.12946 -0.00002 0.00056 0.00129 0.00184 3.13131 D98 3.13113 -0.00001 0.00113 0.00110 0.00223 3.13336 D99 -0.00532 0.00003 -0.00100 0.00236 0.00135 -0.00397 Item Value Threshold Converged? Maximum Force 0.001770 0.002500 YES RMS Force 0.000426 0.001667 YES Maximum Displacement 0.394280 0.010000 NO RMS Displacement 0.069623 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.898512 0.000000 3 O 1.644458 1.634788 0.000000 4 O 1.592749 3.853394 2.473573 0.000000 5 O 1.610087 2.999992 2.556769 2.489472 0.000000 6 O 4.043705 1.594651 2.497089 4.925411 4.506195 7 O 3.697767 1.609505 2.556537 4.100143 3.504285 8 O 6.918185 8.909185 7.457130 5.446447 7.834650 9 O 5.496271 7.906134 6.297141 4.389999 6.650392 10 O 4.494653 6.421897 5.173249 2.915212 4.986376 11 O 1.472314 3.833138 2.611727 2.620959 2.641355 12 O 3.241631 1.475895 2.619310 4.518295 2.819990 13 O 6.030393 8.496696 7.267271 4.805805 6.156447 14 O 9.315812 11.036646 10.285148 8.125603 8.819070 15 N 6.586817 8.522346 7.402588 5.086859 6.745924 16 N 7.502720 9.569768 8.594723 6.259813 7.256818 17 C 2.626414 5.248740 3.794639 1.449287 3.467054 18 C 5.879637 7.817962 6.560203 4.306544 6.363010 19 C 3.879170 6.136718 4.669185 2.410483 4.753806 20 C 6.265038 8.491392 7.057187 4.785276 6.996693 21 C 5.097804 7.565211 6.041485 3.786713 5.976354 22 C 6.549683 8.746044 7.624508 5.210091 6.556993 23 C 8.404143 10.181720 9.337282 7.122762 8.059130 24 C 7.497796 9.103682 8.144614 6.001673 7.516898 25 C 8.338918 9.893874 9.055401 6.935356 8.132795 26 H 2.157403 2.819158 2.795321 3.362678 0.976447 27 H 4.156009 2.173824 2.527880 4.793025 4.873906 28 H 3.830619 2.156450 3.060173 4.201746 3.228383 29 H 6.743360 8.801483 7.277505 5.386058 7.814758 30 H 6.066121 8.614216 6.996823 5.078461 7.182890 31 H 7.739945 9.922253 8.961020 6.633062 7.403544 32 H 2.730287 5.493464 3.952011 2.085920 3.835443 33 H 3.051647 5.713377 4.425165 2.079984 3.410693 34 H 6.459374 8.094649 6.902263 4.866925 6.986525 35 H 3.968389 5.910050 4.406494 2.591284 5.078850 36 H 7.075767 9.422180 7.996249 5.641698 7.702961 37 H 5.191988 7.861026 6.372037 4.031786 5.902086 38 H 7.690712 9.071454 8.135586 6.154510 7.823264 39 H 9.149417 10.487192 9.750485 7.755231 8.887880 6 7 8 9 10 6 O 0.000000 7 O 2.514227 0.000000 8 O 9.516952 8.750865 0.000000 9 O 8.506834 8.219160 2.626536 0.000000 10 O 7.395493 6.112336 3.212448 3.550121 0.000000 11 O 4.691657 4.958059 7.294367 5.395403 5.312946 12 O 2.603368 2.614692 9.872224 8.671145 7.220967 13 O 9.702191 8.385552 4.325175 4.284236 3.019244 14 O 12.387081 10.354235 7.489608 8.546114 6.063270 15 N 9.606922 8.030807 3.584180 4.791622 2.353616 16 N 10.873873 9.124382 5.632230 6.341177 4.177022 17 C 6.269514 5.544102 4.566479 3.242378 2.410990 18 C 8.738487 7.438039 2.388905 3.621337 1.419405 19 C 6.992941 6.176024 3.103495 2.414092 1.426018 20 C 9.309351 8.358732 1.411788 2.468044 2.397949 21 C 8.388350 7.695506 2.423275 1.431067 2.372973 22 C 9.959623 8.407088 4.382972 4.982325 2.970470 23 C 11.473470 9.529157 6.301565 7.410850 4.897660 24 C 10.174919 8.384240 4.422862 6.023869 3.308932 25 C 11.065471 9.106371 5.686708 7.191997 4.451409 26 H 4.297817 3.569331 8.762903 7.466549 5.956919 27 H 0.970174 2.804895 8.951235 8.039829 7.066392 28 H 3.343433 0.970585 8.949456 8.471546 6.095428 29 H 9.318501 8.806118 0.977071 1.957379 3.617083 30 H 9.239988 9.015474 3.190313 0.968741 4.296435 31 H 11.285513 9.579475 6.323628 6.731330 4.855171 32 H 6.377393 6.063886 4.887217 2.980579 3.346963 33 H 6.911847 5.937767 4.993305 3.824242 2.592279 34 H 8.893079 7.569366 2.344561 4.175608 2.069335 35 H 6.539259 5.966955 3.067013 2.442288 2.078748 36 H 10.307591 9.296606 2.073908 3.070452 3.236787 37 H 8.813074 8.069091 3.309063 2.094325 2.879662 38 H 10.015955 8.261104 4.244008 6.139743 3.437169 39 H 11.627525 9.567891 6.443392 8.131358 5.304739 11 12 13 14 15 11 O 0.000000 12 O 3.919986 0.000000 13 O 6.435973 8.885164 0.000000 14 O 10.148243 11.342304 4.566169 0.000000 15 N 7.358861 9.193430 2.306527 4.058302 0.000000 16 N 8.185264 9.926595 2.282006 2.285693 2.332927 17 C 3.038580 5.794841 3.690242 7.574308 4.379046 18 C 6.591690 8.638451 2.792891 5.522132 1.467871 19 C 4.377856 6.920447 3.382518 7.196603 3.474004 20 C 6.655268 9.294092 2.917531 6.420762 2.562500 21 C 5.272206 8.268231 2.942759 7.161663 3.463235 22 C 7.174900 9.213096 1.224145 3.587688 1.398297 23 C 9.240849 10.590678 3.615935 1.219110 2.842340 24 C 8.425268 9.819645 3.547400 3.574554 1.382295 25 C 9.291087 10.485560 4.067608 2.393098 2.407258 26 H 2.870514 2.180312 7.059489 9.637886 7.712749 27 H 4.807957 3.420763 9.545498 12.326952 9.321458 28 H 5.156326 2.681817 8.143801 9.816528 7.833317 29 H 6.949057 9.760192 4.731292 8.285045 4.361580 30 H 5.784122 9.279714 4.418845 8.792528 5.258126 31 H 8.309801 10.144238 2.470155 2.479390 3.239008 32 H 2.580435 5.965600 4.276932 8.449797 5.238337 33 H 3.469179 6.052039 3.012091 6.817821 4.076264 34 H 7.264359 9.047663 3.838962 5.920566 2.053152 35 H 4.459813 6.871194 4.437026 8.091843 4.223733 36 H 7.389411 10.139344 2.678731 6.028327 2.632860 37 H 5.239338 8.385608 2.332404 6.835700 3.588141 38 H 8.679789 9.923655 4.382755 4.505313 2.080555 39 H 10.179591 11.110148 5.147949 2.702348 3.386571 16 17 18 19 20 16 N 0.000000 17 C 5.492502 0.000000 18 C 3.688715 3.588556 0.000000 19 C 5.114025 1.513044 2.344239 0.000000 20 C 4.398187 3.729497 1.546898 2.411503 0.000000 21 C 4.954392 2.531067 2.435511 1.536517 1.549540 22 C 1.376865 4.322722 2.470413 3.799054 3.087943 23 C 1.413350 6.540439 4.306004 6.050465 5.246171 24 C 2.674649 5.524989 2.465595 4.608769 3.698748 25 C 2.384198 6.484677 3.728863 5.752461 4.872680 26 H 8.138617 4.346266 7.337489 5.673467 7.943680 27 H 10.765616 6.087929 8.349974 6.631729 8.870783 28 H 8.712564 5.596589 7.411775 6.299128 8.426954 29 H 6.312195 4.461091 3.095766 3.103083 1.917596 30 H 6.557415 3.814816 4.254351 3.198617 2.938463 31 H 1.013111 5.801029 4.487929 5.625742 5.015639 32 H 6.289081 1.093734 4.370609 2.143102 4.160403 33 H 4.748873 1.094326 3.650275 2.146568 3.904661 34 H 4.385244 4.368325 1.094256 3.018716 2.148279 35 H 6.083864 2.145676 2.895111 1.099472 2.880096 36 H 4.036233 4.471806 2.203780 3.334793 1.096929 37 H 4.558525 2.617727 2.963478 2.183141 2.178525 38 H 3.755084 5.815116 2.579728 4.742969 3.851267 39 H 3.374568 7.419921 4.588388 6.657371 5.774620 21 22 23 24 25 21 C 0.000000 22 C 3.587789 0.000000 23 C 6.028986 2.514486 0.000000 24 C 4.756958 2.416470 2.427362 0.000000 25 C 5.867798 2.843590 1.451955 1.349845 0.000000 26 H 6.871773 7.487146 8.931414 8.465984 9.042506 27 H 8.008525 9.780687 11.354395 9.883062 10.853812 28 H 7.803233 8.118138 9.071328 8.134561 8.732998 29 H 2.298890 5.004236 7.101512 5.311737 6.573025 30 H 1.964425 5.252777 7.709770 6.540806 7.629449 31 H 5.376921 2.027819 2.070051 3.687717 3.302780 32 H 2.712598 5.092744 7.429623 6.460369 7.437252 33 H 2.842430 3.714445 5.868780 5.240205 6.023695 34 H 3.233521 3.336132 4.711997 2.465847 3.815543 35 H 2.154100 4.767359 6.917205 5.213159 6.447693 36 H 2.217631 2.863787 4.927191 3.746661 4.734005 37 H 1.088896 3.278306 5.791681 4.963642 5.897261 38 H 5.007657 3.356629 3.428403 1.083158 2.130795 39 H 6.841508 3.923951 2.184885 2.123947 1.080454 26 27 28 29 30 26 H 0.000000 27 H 4.836927 0.000000 28 H 3.283777 3.737688 0.000000 29 H 8.702029 8.729847 9.076943 0.000000 30 H 7.966538 8.811157 9.238438 2.512257 0.000000 31 H 8.232349 11.240612 9.122244 6.920151 6.833222 32 H 4.575148 6.190276 6.206810 4.568564 3.399624 33 H 4.301572 6.844685 5.813374 5.015093 4.235919 34 H 7.951403 8.423445 7.603645 3.178929 4.888152 35 H 5.942465 6.050413 6.252271 2.905129 3.373073 36 H 8.646484 9.905245 9.299334 2.572219 3.226912 37 H 6.770756 8.536092 8.079655 3.227891 2.182589 38 H 8.771199 9.645400 8.096465 5.167499 6.755542 39 H 9.776076 11.408037 9.175107 7.367957 8.604532 31 32 33 34 35 31 H 0.000000 32 H 6.505756 0.000000 33 H 4.932274 1.795002 0.000000 34 H 5.282178 5.150610 4.576438 0.000000 35 H 6.660401 2.522741 3.050076 3.227135 0.000000 36 H 4.563521 4.847036 4.438148 2.824957 3.926851 37 H 4.791787 2.710015 2.548824 3.936063 3.033779 38 H 4.767708 6.751386 5.719317 2.106851 5.131866 39 H 4.215750 8.402370 6.998515 4.475871 7.269615 36 37 38 39 36 H 0.000000 37 H 2.394391 0.000000 38 H 4.080627 5.426042 0.000000 39 H 5.661371 6.936408 2.485781 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.841675 0.242468 -0.965848 2 15 0 -4.971893 -0.938565 0.605362 3 8 0 -3.849638 0.218603 0.333260 4 8 0 -1.442670 0.372570 -0.215708 5 8 0 -2.819084 -1.291693 -1.453926 6 8 0 -6.038047 -0.139317 1.481394 7 8 0 -4.270800 -1.917306 1.673557 8 8 0 2.921380 3.067363 1.616488 9 8 0 1.282029 3.813762 -0.295085 10 8 0 1.301146 0.426498 0.767665 11 8 0 -3.179058 1.275843 -1.958831 12 8 0 -5.494643 -1.586630 -0.613247 13 8 0 3.154636 0.189530 -1.603885 14 8 0 5.684793 -3.500271 -0.690881 15 7 0 3.527972 -0.320015 0.614459 16 7 0 4.420327 -1.638637 -1.090677 17 6 0 -0.351606 1.071573 -0.864866 18 6 0 2.645424 0.755126 1.083314 19 6 0 0.625850 1.541771 0.190025 20 6 0 2.929611 2.170093 0.526541 21 6 0 1.715889 2.453646 -0.394085 22 6 0 3.657736 -0.540923 -0.760167 23 6 0 5.043212 -2.571382 -0.230700 24 6 0 4.081368 -1.199711 1.525847 25 6 0 4.814679 -2.276507 1.172508 26 1 0 -3.684328 -1.546808 -1.827715 27 1 0 -5.638588 0.494451 2.097841 28 1 0 -3.907587 -2.704470 1.237112 29 1 0 2.390529 3.831436 1.318063 30 1 0 1.659126 4.308853 -1.037475 31 1 0 4.540190 -1.798302 -2.083921 32 1 0 -0.745309 1.934467 -1.409537 33 1 0 0.149306 0.385033 -1.554286 34 1 0 2.779260 0.793194 2.168688 35 1 0 0.084279 2.100008 0.967141 36 1 0 3.886388 2.212913 -0.008248 37 1 0 1.953491 2.180491 -1.421035 38 1 0 3.885815 -0.955790 2.562907 39 1 0 5.239529 -2.937197 1.914378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2994279 0.0835961 0.0743249 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2770.4529691383 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44836666 A.U. after 12 cycles Convg = 0.8109D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003141641 RMS 0.000596117 Step number 22 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 3.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00185 0.00243 0.00288 0.00492 0.01090 Eigenvalues --- 0.01303 0.01929 0.02072 0.02451 0.02493 Eigenvalues --- 0.02596 0.02662 0.02684 0.02764 0.02809 Eigenvalues --- 0.02861 0.02867 0.03415 0.03753 0.04131 Eigenvalues --- 0.04598 0.05249 0.05317 0.05361 0.05414 Eigenvalues --- 0.05436 0.05524 0.05691 0.05800 0.05921 Eigenvalues --- 0.06037 0.06584 0.06599 0.07367 0.07732 Eigenvalues --- 0.08700 0.10710 0.11649 0.13676 0.13832 Eigenvalues --- 0.14316 0.14590 0.14825 0.15079 0.15490 Eigenvalues --- 0.15882 0.16002 0.16010 0.16046 0.16181 Eigenvalues --- 0.16262 0.16372 0.16752 0.17393 0.18054 Eigenvalues --- 0.18769 0.19989 0.21036 0.21575 0.21835 Eigenvalues --- 0.21952 0.22155 0.22422 0.22944 0.23807 Eigenvalues --- 0.23981 0.24591 0.25004 0.25526 0.26188 Eigenvalues --- 0.26972 0.27881 0.28141 0.30129 0.33640 Eigenvalues --- 0.33908 0.34273 0.34300 0.34470 0.34907 Eigenvalues --- 0.37188 0.38010 0.39200 0.41410 0.44511 Eigenvalues --- 0.47700 0.48555 0.49386 0.50347 0.51251 Eigenvalues --- 0.51726 0.51973 0.53627 0.56188 0.58356 Eigenvalues --- 0.61031 0.61506 0.63770 0.67580 0.77039 Eigenvalues --- 0.77336 0.83312 0.92130 0.93393 0.93849 Eigenvalues --- 0.95154 0.96005 0.98461 0.99955 1.00218 Eigenvalues --- 1.060651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.738 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.38207 -0.38207 Cosine: 0.738 > 0.500 Length: 1.356 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.07324433 RMS(Int)= 0.00142366 Iteration 2 RMS(Cart)= 0.00384625 RMS(Int)= 0.00024840 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00024838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024838 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.10758 0.00226 0.00105 0.00462 0.00568 3.11325 R2 3.00986 0.00109 -0.00067 -0.00057 -0.00124 3.00862 R3 3.04262 0.00038 -0.00243 -0.00460 -0.00703 3.03560 R4 2.78227 0.00109 -0.00051 0.00007 -0.00044 2.78183 R5 3.08930 -0.00067 -0.00060 -0.00222 -0.00283 3.08648 R6 3.01345 -0.00047 -0.00077 -0.00216 -0.00292 3.01053 R7 3.04152 0.00041 -0.00151 -0.00282 -0.00433 3.03720 R8 2.78904 0.00167 0.00055 0.00250 0.00305 2.79209 R9 2.73875 0.00034 -0.00005 0.00068 0.00063 2.73938 R10 1.84522 0.00314 0.00014 0.00433 0.00447 1.84969 R11 1.83336 0.00179 -0.00066 0.00084 0.00018 1.83354 R12 1.83414 0.00168 -0.00043 0.00112 0.00069 1.83483 R13 2.66789 0.00229 -0.00336 0.00036 -0.00300 2.66489 R14 1.84640 0.00023 -0.00023 -0.00068 -0.00091 1.84549 R15 2.70432 -0.00173 0.00155 -0.00179 -0.00025 2.70408 R16 1.83066 0.00049 -0.00047 -0.00028 -0.00076 1.82990 R17 2.68229 -0.00134 -0.00172 -0.00780 -0.00960 2.67268 R18 2.69478 0.00123 -0.00095 0.00306 0.00188 2.69666 R19 2.31330 -0.00095 0.00067 0.00002 0.00069 2.31399 R20 2.30378 -0.00020 0.00008 -0.00042 -0.00034 2.30344 R21 2.77387 0.00065 0.00244 0.00697 0.00940 2.78327 R22 2.64240 0.00155 -0.00107 0.00086 -0.00021 2.64219 R23 2.61216 0.00082 -0.00029 0.00067 0.00037 2.61253 R24 2.60190 0.00174 -0.00098 0.00099 0.00001 2.60191 R25 2.67084 0.00074 -0.00016 0.00070 0.00054 2.67139 R26 1.91450 0.00097 -0.00026 0.00094 0.00068 1.91519 R27 2.85924 -0.00000 0.00078 0.00116 0.00194 2.86118 R28 2.06686 0.00010 0.00005 0.00033 0.00038 2.06724 R29 2.06798 -0.00007 -0.00013 -0.00042 -0.00055 2.06742 R30 2.92321 0.00007 0.00022 0.00031 0.00071 2.92392 R31 2.06784 -0.00003 -0.00041 -0.00059 -0.00100 2.06685 R32 2.90360 0.00041 0.00044 0.00233 0.00266 2.90625 R33 2.07770 -0.00008 -0.00014 -0.00056 -0.00070 2.07700 R34 2.92821 0.00002 -0.00018 0.00300 0.00304 2.93124 R35 2.07290 -0.00014 0.00113 0.00175 0.00287 2.07577 R36 2.05772 0.00086 -0.00134 -0.00022 -0.00156 2.05616 R37 2.74380 0.00183 -0.00108 0.00148 0.00039 2.74419 R38 2.55084 -0.00015 0.00014 -0.00027 -0.00013 2.55070 R39 2.04687 0.00094 -0.00033 0.00104 0.00071 2.04758 R40 2.04176 0.00082 -0.00022 0.00102 0.00079 2.04256 A1 1.73910 -0.00004 -0.00161 -0.00247 -0.00410 1.73500 A2 1.80724 -0.00075 0.00170 -0.00033 0.00137 1.80861 A3 1.98507 0.00039 -0.00126 -0.00209 -0.00336 1.98172 A4 1.78061 0.00069 0.00128 0.00619 0.00747 1.78808 A5 2.05058 -0.00004 -0.00056 -0.00004 -0.00062 2.04996 A6 2.05730 -0.00028 0.00054 -0.00100 -0.00047 2.05683 A7 1.76770 0.00048 0.00140 0.00417 0.00556 1.77327 A8 1.81509 0.00045 0.00092 0.00341 0.00432 1.81942 A9 2.00042 -0.00103 -0.00096 -0.00456 -0.00552 1.99490 A10 1.80433 -0.00096 0.00060 -0.00159 -0.00100 1.80333 A11 2.02290 0.00080 -0.00078 0.00114 0.00037 2.02327 A12 2.02111 0.00027 -0.00069 -0.00152 -0.00221 2.01890 A13 2.16825 0.00119 -0.00255 0.00125 -0.00130 2.16695 A14 2.08253 0.00101 -0.00043 0.00106 0.00063 2.08317 A15 1.93110 -0.00008 -0.00091 -0.00078 -0.00169 1.92941 A16 1.98361 0.00010 0.00009 -0.00073 -0.00064 1.98297 A17 1.93666 0.00048 0.00069 0.00291 0.00360 1.94026 A18 1.83835 0.00052 -0.00115 0.00948 0.00833 1.84668 A19 1.89094 0.00040 -0.00077 0.00251 0.00174 1.89268 A20 1.93638 -0.00006 0.00473 0.00884 0.01131 1.94769 A21 2.07775 0.00076 -0.00078 0.00137 0.00058 2.07833 A22 2.09006 -0.00067 0.00082 -0.00038 0.00044 2.09050 A23 2.10653 -0.00008 -0.00029 -0.00097 -0.00126 2.10527 A24 2.24489 0.00033 -0.00065 0.00055 -0.00012 2.24477 A25 2.01143 -0.00033 0.00081 -0.00046 0.00034 2.01177 A26 2.02682 -0.00000 -0.00011 -0.00004 -0.00018 2.02665 A27 1.90069 -0.00044 0.00053 -0.00081 -0.00028 1.90040 A28 1.90984 0.00003 -0.00049 -0.00165 -0.00215 1.90769 A29 1.90096 0.00008 -0.00021 -0.00002 -0.00023 1.90073 A30 1.91194 0.00024 -0.00071 -0.00056 -0.00127 1.91068 A31 1.91610 0.00033 -0.00068 0.00163 0.00095 1.91706 A32 1.92409 -0.00025 0.00155 0.00137 0.00292 1.92701 A33 1.90584 -0.00042 0.00238 0.00846 0.01113 1.91697 A34 1.88150 0.00047 -0.00029 0.00187 0.00073 1.88223 A35 1.92246 0.00007 -0.00089 -0.00412 -0.00473 1.91773 A36 2.03148 0.00037 -0.00316 -0.00222 -0.00498 2.02650 A37 1.84291 -0.00005 -0.00117 -0.00497 -0.00630 1.83661 A38 1.87834 -0.00046 0.00314 0.00041 0.00360 1.88194 A39 1.92335 -0.00014 0.00130 -0.00080 0.00083 1.92419 A40 1.85687 -0.00027 0.00515 0.00547 0.00952 1.86639 A41 1.92202 -0.00001 -0.00220 -0.00418 -0.00609 1.91593 A42 1.95809 0.00038 -0.00185 -0.00151 -0.00275 1.95534 A43 1.90960 -0.00005 -0.00130 -0.00066 -0.00221 1.90738 A44 1.89317 0.00009 -0.00102 0.00173 0.00076 1.89392 A45 1.87801 -0.00021 0.00107 -0.00381 -0.00271 1.87530 A46 1.91539 0.00049 -0.00209 0.00882 0.00679 1.92218 A47 1.93549 0.00010 -0.00057 0.00110 0.00040 1.93590 A48 1.81041 -0.00006 0.00213 -0.00015 0.00143 1.81184 A49 1.95134 -0.00012 -0.00120 -0.00440 -0.00532 1.94602 A50 1.96752 -0.00020 0.00080 -0.00159 -0.00056 1.96696 A51 1.89934 0.00015 -0.00053 0.00244 0.00239 1.90173 A52 1.95011 0.00007 -0.00325 0.00223 -0.00084 1.94927 A53 1.94961 -0.00020 0.00057 -0.00354 -0.00318 1.94642 A54 1.79386 -0.00009 0.00182 0.00395 0.00477 1.79863 A55 1.94384 -0.00008 0.00199 -0.00310 -0.00098 1.94286 A56 1.92145 0.00015 -0.00050 -0.00136 -0.00151 1.91993 A57 2.14737 0.00013 -0.00043 0.00020 -0.00023 2.14714 A58 2.13875 0.00033 -0.00043 -0.00053 -0.00097 2.13777 A59 1.99691 -0.00046 0.00084 0.00024 0.00108 1.99799 A60 2.10030 0.00028 -0.00027 0.00045 0.00018 2.10047 A61 2.21727 0.00009 0.00003 0.00049 0.00052 2.21779 A62 1.96562 -0.00037 0.00024 -0.00094 -0.00069 1.96492 A63 2.15624 0.00046 -0.00030 0.00091 0.00061 2.15685 A64 1.99948 -0.00026 0.00007 -0.00109 -0.00102 1.99846 A65 2.12744 -0.00020 0.00023 0.00017 0.00040 2.12784 A66 2.09496 0.00012 0.00010 0.00022 0.00032 2.09528 A67 2.06860 -0.00023 0.00016 -0.00110 -0.00095 2.06765 A68 2.11962 0.00012 -0.00025 0.00088 0.00062 2.12024 D1 -2.21295 0.00014 -0.00534 0.00067 -0.00465 -2.21761 D2 -0.38095 0.00068 -0.00405 0.00640 0.00235 -0.37860 D3 1.87310 0.00001 -0.00291 0.00347 0.00055 1.87365 D4 -2.60842 -0.00069 -0.01541 -0.04006 -0.05549 -2.66390 D5 1.82110 -0.00006 -0.01706 -0.04053 -0.05758 1.76352 D6 -0.45685 -0.00025 -0.01849 -0.04452 -0.06300 -0.51985 D7 1.20301 -0.00078 -0.03218 -0.07269 -0.10487 1.09814 D8 3.00329 -0.00083 -0.03305 -0.07357 -0.10662 2.89667 D9 -1.00610 -0.00048 -0.03230 -0.06894 -0.10124 -1.10733 D10 -2.68145 0.00032 0.01558 0.03289 0.04849 -2.63296 D11 1.73365 0.00107 0.01424 0.03228 0.04651 1.78015 D12 -0.49021 0.00106 0.01506 0.03464 0.04970 -0.44051 D13 -0.64509 -0.00016 0.00201 0.00283 0.00484 -0.64025 D14 1.23142 0.00019 0.00359 0.00732 0.01091 1.24234 D15 -2.82125 0.00032 0.00264 0.00484 0.00749 -2.81376 D16 -1.74360 0.00064 0.01264 0.01851 0.03114 -1.71246 D17 2.69898 0.00029 0.01065 0.01345 0.02410 2.72308 D18 0.46735 -0.00016 0.01165 0.01426 0.02591 0.49326 D19 2.75036 -0.00023 -0.00971 -0.02574 -0.03545 2.71490 D20 0.66088 -0.00028 -0.00888 -0.02359 -0.03247 0.62841 D21 -1.44357 -0.00004 -0.01035 -0.02425 -0.03460 -1.47817 D22 -2.34924 -0.00036 0.02275 -0.03717 -0.01412 -2.36335 D23 -0.39036 -0.00031 0.02478 -0.03501 -0.01053 -0.40089 D24 1.79483 -0.00014 0.02389 -0.02992 -0.00603 1.78880 D25 -2.59869 -0.00016 0.01678 0.01447 0.03086 -2.56783 D26 1.71579 -0.00018 0.01665 0.00711 0.02418 1.73997 D27 -0.44539 -0.00028 0.01931 0.00987 0.02915 -0.41624 D28 -2.33552 -0.00033 0.02848 0.05128 0.07989 -2.25563 D29 -0.11344 0.00017 0.02591 0.05543 0.08165 -0.03179 D30 1.93139 -0.00006 0.02902 0.05474 0.08378 2.01518 D31 2.52560 0.00006 -0.02878 -0.05815 -0.08710 2.43849 D32 0.39890 -0.00015 -0.03041 -0.05924 -0.09016 0.30874 D33 -1.64931 -0.00010 -0.03098 -0.06220 -0.09324 -1.74254 D34 1.16364 0.00025 -0.00997 -0.01248 -0.02277 1.14087 D35 -0.97072 -0.00031 -0.00922 -0.02019 -0.02911 -0.99983 D36 -3.05285 0.00009 -0.01045 -0.01576 -0.02618 -3.07903 D37 -1.83646 0.00014 -0.00789 -0.01252 -0.02073 -1.85719 D38 2.31237 -0.00042 -0.00714 -0.02023 -0.02708 2.28529 D39 0.23024 -0.00002 -0.00837 -0.01580 -0.02415 0.20609 D40 0.10723 -0.00006 0.00212 0.00584 0.00796 0.11518 D41 -3.05322 0.00012 0.00046 0.00106 0.00152 -3.05170 D42 3.10595 0.00000 0.00011 0.00594 0.00605 3.11200 D43 -0.05450 0.00018 -0.00155 0.00116 -0.00039 -0.05489 D44 3.04629 0.00015 -0.00111 0.00153 0.00042 3.04671 D45 -0.10120 0.00006 -0.00093 -0.00049 -0.00143 -0.10263 D46 0.04856 -0.00003 0.00104 0.00129 0.00233 0.05090 D47 -3.09893 -0.00012 0.00122 -0.00073 0.00049 -3.09844 D48 -3.12638 0.00001 -0.00164 -0.00898 -0.01062 -3.13701 D49 0.03396 -0.00017 0.00001 -0.00424 -0.00423 0.02973 D50 0.00455 -0.00006 0.00225 -0.00325 -0.00100 0.00355 D51 -3.11829 -0.00024 0.00389 0.00149 0.00539 -3.11290 D52 3.13557 0.00007 0.00206 0.00613 0.00819 -3.13943 D53 -0.00322 0.00002 0.00188 0.00442 0.00629 0.00307 D54 0.00471 0.00014 -0.00187 0.00036 -0.00151 0.00320 D55 -3.13408 0.00009 -0.00205 -0.00135 -0.00340 -3.13748 D56 1.20933 0.00006 -0.00608 0.00039 -0.00529 1.20404 D57 -3.00831 -0.00013 0.00006 0.00575 0.00545 -3.00286 D58 -0.90637 0.00020 -0.00334 0.00651 0.00313 -0.90324 D59 -2.98569 -0.00002 -0.00678 -0.00245 -0.00883 -2.99451 D60 -0.92014 -0.00021 -0.00064 0.00292 0.00192 -0.91822 D61 1.18180 0.00011 -0.00404 0.00368 -0.00040 1.18140 D62 -0.87051 0.00003 -0.00573 -0.00007 -0.00541 -0.87592 D63 1.19503 -0.00016 0.00040 0.00530 0.00534 1.20037 D64 -2.98621 0.00016 -0.00299 0.00605 0.00302 -2.98319 D65 1.81662 0.00025 -0.01153 -0.02043 -0.03201 1.78462 D66 -0.21238 -0.00019 -0.01062 -0.02872 -0.03922 -0.25160 D67 -2.33724 0.00016 -0.01228 -0.02435 -0.03659 -2.37384 D68 -2.31950 0.00033 -0.01086 -0.00933 -0.02024 -2.33973 D69 1.93468 -0.00010 -0.00995 -0.01762 -0.02745 1.90723 D70 -0.19018 0.00024 -0.01160 -0.01325 -0.02483 -0.21500 D71 -0.25664 0.00016 -0.01202 -0.01679 -0.02876 -0.28540 D72 -2.28564 -0.00028 -0.01111 -0.02508 -0.03597 -2.32161 D73 1.87268 0.00007 -0.01276 -0.02071 -0.03335 1.83933 D74 -2.57841 -0.00001 0.02573 0.03302 0.05884 -2.51957 D75 -0.50869 0.00009 0.02270 0.03868 0.06141 -0.44729 D76 1.54803 0.00018 0.02404 0.03788 0.06187 1.60990 D77 1.60031 0.00012 0.02188 0.03135 0.05324 1.65355 D78 -2.61315 0.00022 0.01886 0.03701 0.05581 -2.55735 D79 -0.55643 0.00031 0.02020 0.03620 0.05626 -0.50017 D80 -0.51112 -0.00012 0.02540 0.03195 0.05724 -0.45388 D81 1.55859 -0.00001 0.02237 0.03761 0.05981 1.61840 D82 -2.66787 0.00008 0.02372 0.03681 0.06026 -2.60760 D83 0.45771 0.00033 -0.00973 0.00104 -0.00872 0.44899 D84 -1.57605 0.00017 -0.00866 -0.00503 -0.01380 -1.58986 D85 2.63466 0.00024 -0.01173 -0.00295 -0.01455 2.62011 D86 2.46022 0.00027 -0.00833 0.00042 -0.00813 2.45209 D87 0.42646 0.00011 -0.00726 -0.00565 -0.01321 0.41324 D88 -1.64601 0.00017 -0.01032 -0.00357 -0.01397 -1.65998 D89 -1.70894 -0.00002 -0.00799 -0.00586 -0.01396 -1.72290 D90 2.54048 -0.00018 -0.00693 -0.01193 -0.01904 2.52143 D91 0.46801 -0.00012 -0.00999 -0.00985 -0.01979 0.44821 D92 3.13674 0.00007 -0.00249 -0.00338 -0.00587 3.13087 D93 -0.00900 0.00001 -0.00217 -0.00409 -0.00626 -0.01526 D94 -0.00789 0.00012 -0.00230 -0.00152 -0.00382 -0.01171 D95 3.12956 0.00007 -0.00198 -0.00224 -0.00421 3.12535 D96 -0.01455 -0.00012 0.00104 -0.00104 -0.00001 -0.01456 D97 3.13131 -0.00006 0.00070 -0.00031 0.00040 3.13170 D98 3.13336 -0.00003 0.00085 0.00112 0.00197 3.13533 D99 -0.00397 0.00003 0.00052 0.00186 0.00238 -0.00159 Item Value Threshold Converged? Maximum Force 0.003142 0.002500 NO RMS Force 0.000596 0.001667 YES Maximum Displacement 0.408098 0.010000 NO RMS Displacement 0.074500 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.898852 0.000000 3 O 1.647461 1.633293 0.000000 4 O 1.592092 3.851180 2.471114 0.000000 5 O 1.606368 3.000601 2.557625 2.493560 0.000000 6 O 4.036926 1.593104 2.500419 4.935980 4.496113 7 O 3.727297 1.607215 2.557863 4.126932 3.561352 8 O 6.944924 8.972944 7.514522 5.476748 7.855767 9 O 5.510445 7.952027 6.344515 4.412204 6.648134 10 O 4.497107 6.406866 5.151707 2.914263 5.018097 11 O 1.472079 3.830707 2.611253 2.619700 2.637547 12 O 3.221207 1.477508 2.614722 4.488211 2.773231 13 O 5.844407 8.297542 7.088924 4.638462 5.938727 14 O 9.175279 10.850842 10.131124 8.009373 8.649429 15 N 6.524525 8.454053 7.340278 5.030060 6.679629 16 N 7.337227 9.370258 8.423580 6.116902 7.057275 17 C 2.626606 5.250287 3.807987 1.449620 3.439990 18 C 5.868110 7.811575 6.551635 4.297107 6.357708 19 C 3.872546 6.143746 4.673472 2.411353 4.752132 20 C 6.258315 8.504297 7.070645 4.784843 6.981144 21 C 5.089046 7.574734 6.054226 3.787002 5.955219 22 C 6.404835 8.582025 7.479409 5.079375 6.387973 23 C 8.281154 10.024301 9.204252 7.018302 7.913595 24 C 7.470976 9.073583 8.116108 5.978519 7.494199 25 C 8.280915 9.819573 8.990640 6.885474 8.071743 26 H 2.154576 2.738576 2.744768 3.358604 0.978814 27 H 4.154106 2.172065 2.531008 4.816117 4.875978 28 H 3.849945 2.157065 3.049431 4.200260 3.286541 29 H 6.796483 8.897608 7.367548 5.442669 7.858278 30 H 6.054570 8.635203 7.022609 5.080546 7.147823 31 H 7.531236 9.670596 8.747358 6.457533 7.145461 32 H 2.718583 5.508084 3.985049 2.084822 3.774650 33 H 3.067767 5.697663 4.430455 2.079887 3.383601 34 H 6.492917 8.144884 6.945013 4.900923 7.029376 35 H 3.946475 5.928011 4.410391 2.588575 5.076896 36 H 7.052307 9.414549 7.994878 5.626443 7.659678 37 H 5.166208 7.845588 6.365634 4.018359 5.855028 38 H 7.718782 9.113445 8.168046 6.181033 7.866683 39 H 9.115963 10.442205 9.710532 7.727134 8.858103 6 7 8 9 10 6 O 0.000000 7 O 2.510219 0.000000 8 O 9.628626 8.838007 0.000000 9 O 8.585476 8.286177 2.632426 0.000000 10 O 7.395287 6.123074 3.188678 3.542208 0.000000 11 O 4.663179 4.978219 7.302589 5.392422 5.314901 12 O 2.603685 2.612253 9.893814 8.680598 7.185825 13 O 9.536621 8.226364 4.347384 4.265005 3.012760 14 O 12.238822 10.203870 7.499086 8.528580 6.082725 15 N 9.576807 7.994962 3.590105 4.783254 2.362874 16 N 10.712209 8.961539 5.648834 6.323610 4.185487 17 C 6.294202 5.567535 4.585575 3.274835 2.413351 18 C 8.766922 7.460398 2.385607 3.620416 1.414323 19 C 7.023922 6.213243 3.123497 2.417209 1.427013 20 C 9.362032 8.399266 1.410200 2.468589 2.394885 21 C 8.428317 7.732777 2.429105 1.430936 2.383318 22 C 9.832444 8.278899 4.400094 4.967145 2.972685 23 C 11.354867 9.406187 6.311344 7.396039 4.915421 24 C 10.185491 8.386768 4.421338 6.018554 3.328338 25 C 11.031763 9.065154 5.688101 7.182556 4.472565 26 H 4.201904 3.532819 8.786676 7.484493 5.979932 27 H 0.970269 2.805704 9.088881 8.138196 7.077021 28 H 3.345654 0.970950 8.984845 8.497951 6.075513 29 H 9.461314 8.922140 0.976592 1.974980 3.607095 30 H 9.293506 9.061313 3.207573 0.968340 4.298984 31 H 11.070057 9.368138 6.343520 6.709988 4.861646 32 H 6.421269 6.099158 4.923407 3.027545 3.349225 33 H 6.917771 5.933686 4.984395 3.862155 2.597666 34 H 8.985128 7.645562 2.349144 4.192039 2.061187 35 H 6.582581 6.025001 3.133039 2.431806 2.075008 36 H 10.343282 9.316772 2.073981 3.077674 3.242936 37 H 8.823872 8.084900 3.308790 2.091372 2.918529 38 H 10.100809 8.336316 4.232513 6.139709 3.458124 39 H 11.624371 9.556064 6.441558 8.124304 5.329033 11 12 13 14 15 11 O 0.000000 12 O 3.916568 0.000000 13 O 6.278367 8.627543 0.000000 14 O 10.035579 11.086406 4.566136 0.000000 15 N 7.306270 9.076495 2.306597 4.059317 0.000000 16 N 8.050295 9.660907 2.281720 2.285910 2.333650 17 C 3.054002 5.758552 3.513944 7.447662 4.303794 18 C 6.577637 8.593041 2.796632 5.528275 1.472845 19 C 4.359493 6.894075 3.303148 7.163135 3.457697 20 C 6.641641 9.262800 2.939921 6.421290 2.563042 21 C 5.256313 8.237399 2.915248 7.140300 3.452021 22 C 7.055573 8.991663 1.224511 3.587808 1.398186 23 C 9.142325 10.369177 3.616116 1.218928 2.843595 24 C 8.402590 9.740783 3.547207 3.574813 1.382493 25 C 9.244896 10.356643 4.067371 2.393436 2.407764 26 H 2.902459 2.064692 6.871597 9.470316 7.648748 27 H 4.774228 3.420243 9.415869 12.222021 9.321490 28 H 5.179214 2.686744 7.940199 9.613160 7.748181 29 H 6.979361 9.816425 4.751942 8.292799 4.370122 30 H 5.756823 9.259781 4.415921 8.780345 5.257667 31 H 8.137487 9.818040 2.469850 2.479730 3.239914 32 H 2.576889 5.933694 4.089876 8.305895 5.163939 33 H 3.534440 6.000220 2.797665 6.640873 3.956775 34 H 7.286626 9.058591 3.841813 5.918494 2.052282 35 H 4.398302 6.855638 4.375504 8.094619 4.249366 36 H 7.366544 10.080991 2.734938 6.022980 2.627221 37 H 5.216137 8.325685 2.307642 6.807240 3.575962 38 H 8.700040 9.921405 4.382678 4.506120 2.080361 39 H 10.153684 11.011913 5.148141 2.702268 3.387605 16 17 18 19 20 16 N 0.000000 17 C 5.343784 0.000000 18 C 3.694140 3.564505 0.000000 19 C 5.062786 1.514073 2.349947 0.000000 20 C 4.407416 3.718113 1.547273 2.418451 0.000000 21 C 4.931037 2.530745 2.438436 1.537923 1.551146 22 C 1.376872 4.182280 2.475063 3.745454 3.101008 23 C 1.413637 6.423109 4.312254 6.020459 5.247449 24 C 2.674469 5.475215 2.470423 4.613772 3.690902 25 C 2.384057 6.410876 3.734081 5.746511 4.866470 26 H 7.953115 4.342361 7.330018 5.675645 7.938412 27 H 10.644996 6.131898 8.401959 6.680421 8.949668 28 H 8.497898 5.582792 7.388351 6.299648 8.419179 29 H 6.326641 4.511154 3.101211 3.139018 1.921638 30 H 6.549716 3.826947 4.262290 3.194950 2.950479 31 H 1.013472 5.626826 4.493373 5.561087 5.028248 32 H 6.127669 1.093935 4.352888 2.143232 4.154514 33 H 4.550608 1.094034 3.596063 2.147945 3.871476 34 H 4.384875 4.381194 1.093729 3.055238 2.150925 35 H 6.062338 2.144679 2.939993 1.099100 2.919730 36 H 4.053985 4.444283 2.201452 3.337059 1.098449 37 H 4.531165 2.599590 2.972069 2.183064 2.178228 38 H 3.755251 5.805911 2.582528 4.771483 3.836511 39 H 3.374590 7.362402 4.593861 6.662399 5.765640 21 22 23 24 25 21 C 0.000000 22 C 3.566245 0.000000 23 C 6.010093 2.514682 0.000000 24 C 4.750095 2.415677 2.427707 0.000000 25 C 5.855824 2.842952 1.452163 1.349774 0.000000 26 H 6.869892 7.335018 8.788630 8.435345 8.974685 27 H 8.070667 9.689353 11.275660 9.923538 10.853973 28 H 7.799292 7.941125 8.895466 8.086101 8.639886 29 H 2.317039 5.020337 7.110390 5.314529 6.576400 30 H 1.965186 5.249628 7.701084 6.539337 7.623705 31 H 5.349516 2.028320 2.070484 3.687900 3.303042 32 H 2.709403 4.946943 7.300260 6.410142 7.357953 33 H 2.844671 3.527968 5.699501 5.138539 5.895501 34 H 3.250597 3.336621 4.710256 2.461915 3.811655 35 H 2.155620 4.743355 6.925439 5.269130 6.490079 36 H 2.219827 2.891730 4.922462 3.719154 4.710196 37 H 1.088071 3.256446 5.766683 4.952114 5.879006 38 H 5.007953 3.355979 3.429204 1.083533 2.131279 39 H 6.832500 3.923724 2.184816 2.124603 1.080874 26 27 28 29 30 26 H 0.000000 27 H 4.753375 0.000000 28 H 3.264453 3.739751 0.000000 29 H 8.752280 8.896513 9.142949 0.000000 30 H 7.959800 8.886806 9.244212 2.534634 0.000000 31 H 7.994668 11.070533 8.859631 6.936660 6.822797 32 H 4.550643 6.257692 6.202627 4.638968 3.413809 33 H 4.314311 6.869774 5.770698 5.043207 4.262792 34 H 7.982147 8.539610 7.629155 3.194737 4.909750 35 H 5.929948 6.111415 6.275377 2.975317 3.352587 36 H 8.620886 9.971319 9.267916 2.575098 3.249174 37 H 6.755804 8.570491 8.056700 3.236818 2.175295 38 H 8.799030 9.756477 8.120868 5.164134 6.756672 39 H 9.733718 11.437693 9.111864 7.368920 8.599263 31 32 33 34 35 31 H 0.000000 32 H 6.310978 0.000000 33 H 4.712646 1.796755 0.000000 34 H 5.282697 5.175560 4.546444 0.000000 35 H 6.617556 2.520528 3.049420 3.321942 0.000000 36 H 4.592015 4.821176 4.385352 2.813020 3.960826 37 H 4.760278 2.668403 2.547315 3.950374 3.023583 38 H 4.768243 6.745209 5.656625 2.100198 5.219932 39 H 4.216067 8.339662 6.884258 4.471696 7.327880 36 37 38 39 36 H 0.000000 37 H 2.390459 0.000000 38 H 4.038868 5.421072 0.000000 39 H 5.629565 6.919875 2.487067 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.807164 0.277243 -0.945960 2 15 0 -4.932936 -0.936140 0.607146 3 8 0 -3.815018 0.227901 0.356316 4 8 0 -1.411552 0.403823 -0.190313 5 8 0 -2.783738 -1.243061 -1.464172 6 8 0 -6.040037 -0.144071 1.434753 7 8 0 -4.263690 -1.896451 1.708532 8 8 0 3.024898 3.099857 1.554416 9 8 0 1.356059 3.836669 -0.343413 10 8 0 1.304285 0.506158 0.861681 11 8 0 -3.151383 1.329291 -1.916384 12 8 0 -5.401991 -1.604156 -0.624427 13 8 0 2.998298 0.105570 -1.597296 14 8 0 5.501548 -3.607796 -0.706088 15 7 0 3.499467 -0.331511 0.611364 16 7 0 4.246530 -1.737225 -1.095033 17 6 0 -0.301152 1.058532 -0.853462 18 6 0 2.670836 0.785731 1.095527 19 6 0 0.653405 1.587615 0.195970 20 6 0 2.980764 2.175572 0.490267 21 6 0 1.757139 2.465119 -0.418005 22 6 0 3.533367 -0.608486 -0.758695 23 6 0 4.907177 -2.650287 -0.241668 24 6 0 4.091178 -1.190828 1.518413 25 6 0 4.776008 -2.297666 1.160911 26 1 0 -3.676216 -1.520744 -1.754780 27 1 0 -5.671581 0.505736 2.053957 28 1 0 -3.854673 -2.673461 1.294162 29 1 0 2.521154 3.879437 1.250724 30 1 0 1.712526 4.302414 -1.113929 31 1 0 4.300781 -1.934854 -2.087568 32 1 0 -0.678911 1.890245 -1.455330 33 1 0 0.211785 0.330152 -1.488497 34 1 0 2.860711 0.839118 2.171325 35 1 0 0.093627 2.190185 0.925065 36 1 0 3.928781 2.170709 -0.064558 37 1 0 1.974957 2.168048 -1.441823 38 1 0 3.969679 -0.902494 2.555787 39 1 0 5.233143 -2.941550 1.898970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2941450 0.0854808 0.0753670 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2776.6036988175 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44868747 A.U. after 13 cycles Convg = 0.3497D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003158385 RMS 0.000662005 Step number 23 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 3.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00261 0.00298 0.00520 0.01089 Eigenvalues --- 0.01255 0.01659 0.02044 0.02450 0.02474 Eigenvalues --- 0.02596 0.02655 0.02669 0.02759 0.02809 Eigenvalues --- 0.02820 0.02867 0.03394 0.03787 0.04191 Eigenvalues --- 0.04644 0.05262 0.05311 0.05354 0.05425 Eigenvalues --- 0.05445 0.05525 0.05685 0.05779 0.05889 Eigenvalues --- 0.06021 0.06558 0.06629 0.07463 0.07742 Eigenvalues --- 0.08664 0.10773 0.11642 0.13638 0.13830 Eigenvalues --- 0.14389 0.14603 0.14978 0.15103 0.15561 Eigenvalues --- 0.15897 0.16002 0.16013 0.16036 0.16177 Eigenvalues --- 0.16301 0.16342 0.16938 0.17505 0.18122 Eigenvalues --- 0.18839 0.20017 0.21164 0.21572 0.21779 Eigenvalues --- 0.21978 0.22163 0.22424 0.22761 0.23732 Eigenvalues --- 0.24035 0.24589 0.25012 0.25530 0.26724 Eigenvalues --- 0.27227 0.28127 0.28615 0.30211 0.33647 Eigenvalues --- 0.33909 0.34272 0.34299 0.34452 0.35047 Eigenvalues --- 0.37227 0.37878 0.39291 0.41429 0.44616 Eigenvalues --- 0.47320 0.48552 0.49316 0.50399 0.51236 Eigenvalues --- 0.51772 0.52041 0.53691 0.55680 0.57482 Eigenvalues --- 0.61031 0.61575 0.63191 0.67317 0.76965 Eigenvalues --- 0.77294 0.79896 0.92112 0.92439 0.93745 Eigenvalues --- 0.95096 0.96079 0.98440 0.99896 1.00068 Eigenvalues --- 1.037191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.770 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.24770 -0.24770 Cosine: 0.770 > 0.500 Length: 1.297 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.04038976 RMS(Int)= 0.00055234 Iteration 2 RMS(Cart)= 0.00102900 RMS(Int)= 0.00009092 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00009091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11325 0.00279 0.00141 0.00503 0.00644 3.11969 R2 3.00862 0.00167 -0.00031 0.00088 0.00058 3.00919 R3 3.03560 0.00161 -0.00174 -0.00146 -0.00320 3.03240 R4 2.78183 0.00155 -0.00011 0.00089 0.00078 2.78261 R5 3.08648 -0.00085 -0.00070 -0.00200 -0.00270 3.08378 R6 3.01053 0.00010 -0.00072 -0.00171 -0.00243 3.00810 R7 3.03720 0.00150 -0.00107 -0.00058 -0.00165 3.03554 R8 2.79209 0.00151 0.00075 0.00235 0.00310 2.79519 R9 2.73938 0.00044 0.00016 0.00070 0.00085 2.74024 R10 1.84969 0.00316 0.00111 0.00511 0.00622 1.85591 R11 1.83354 0.00176 0.00004 0.00157 0.00161 1.83516 R12 1.83483 0.00137 0.00017 0.00146 0.00163 1.83646 R13 2.66489 0.00206 -0.00074 0.00141 0.00067 2.66556 R14 1.84549 0.00038 -0.00022 0.00040 0.00018 1.84567 R15 2.70408 -0.00170 -0.00006 -0.00276 -0.00282 2.70126 R16 1.82990 0.00067 -0.00019 0.00040 0.00021 1.83011 R17 2.67268 -0.00043 -0.00238 -0.00472 -0.00709 2.66559 R18 2.69666 0.00168 0.00047 0.00437 0.00476 2.70142 R19 2.31399 -0.00081 0.00017 -0.00077 -0.00060 2.31339 R20 2.30344 -0.00004 -0.00008 -0.00059 -0.00067 2.30277 R21 2.78327 0.00006 0.00233 0.00226 0.00459 2.78787 R22 2.64219 0.00098 -0.00005 0.00071 0.00066 2.64284 R23 2.61253 0.00057 0.00009 0.00059 0.00068 2.61321 R24 2.60191 0.00154 0.00000 0.00188 0.00188 2.60380 R25 2.67139 0.00059 0.00013 0.00072 0.00085 2.67224 R26 1.91519 0.00068 0.00017 0.00089 0.00105 1.91624 R27 2.86118 0.00016 0.00048 0.00122 0.00171 2.86289 R28 2.06724 0.00015 0.00009 0.00053 0.00062 2.06786 R29 2.06742 -0.00023 -0.00014 -0.00104 -0.00118 2.06625 R30 2.92392 -0.00063 0.00018 -0.00139 -0.00113 2.92279 R31 2.06685 0.00014 -0.00025 0.00020 -0.00004 2.06680 R32 2.90625 0.00031 0.00066 0.00221 0.00279 2.90904 R33 2.07700 -0.00021 -0.00017 -0.00103 -0.00120 2.07580 R34 2.93124 -0.00104 0.00075 -0.00209 -0.00128 2.92996 R35 2.07577 -0.00072 0.00071 -0.00049 0.00022 2.07599 R36 2.05616 0.00116 -0.00039 0.00213 0.00174 2.05790 R37 2.74419 0.00157 0.00010 0.00274 0.00283 2.74702 R38 2.55070 -0.00005 -0.00003 -0.00037 -0.00040 2.55031 R39 2.04758 0.00072 0.00018 0.00106 0.00123 2.04881 R40 2.04256 0.00054 0.00020 0.00084 0.00103 2.04359 A1 1.73500 -0.00019 -0.00101 -0.00426 -0.00529 1.72971 A2 1.80861 -0.00024 0.00034 0.00199 0.00234 1.81095 A3 1.98172 0.00020 -0.00083 -0.00037 -0.00122 1.98050 A4 1.78808 0.00021 0.00185 0.00301 0.00486 1.79294 A5 2.04996 -0.00019 -0.00015 -0.00211 -0.00228 2.04768 A6 2.05683 0.00015 -0.00012 0.00147 0.00135 2.05818 A7 1.77327 0.00045 0.00138 0.00368 0.00506 1.77833 A8 1.81942 0.00034 0.00107 0.00357 0.00465 1.82406 A9 1.99490 -0.00071 -0.00137 -0.00392 -0.00529 1.98961 A10 1.80333 -0.00100 -0.00025 -0.00475 -0.00501 1.79832 A11 2.02327 0.00041 0.00009 0.00107 0.00116 2.02444 A12 2.01890 0.00049 -0.00055 0.00084 0.00029 2.01919 A13 2.16695 0.00315 -0.00032 0.01158 0.01126 2.17821 A14 2.08317 0.00117 0.00016 0.00348 0.00363 2.08680 A15 1.92941 0.00047 -0.00042 -0.00003 -0.00045 1.92896 A16 1.98297 0.00022 -0.00016 -0.00006 -0.00022 1.98276 A17 1.94026 0.00052 0.00089 0.00350 0.00439 1.94464 A18 1.84668 -0.00125 0.00206 -0.00275 -0.00068 1.84600 A19 1.89268 0.00002 0.00043 0.00098 0.00141 1.89409 A20 1.94769 -0.00044 0.00280 0.00267 0.00468 1.95237 A21 2.07833 0.00142 0.00014 0.00095 0.00108 2.07941 A22 2.09050 -0.00131 0.00011 0.00001 0.00011 2.09060 A23 2.10527 -0.00008 -0.00031 0.00022 -0.00011 2.10517 A24 2.24477 0.00032 -0.00003 0.00080 0.00076 2.24553 A25 2.01177 -0.00035 0.00008 -0.00130 -0.00122 2.01054 A26 2.02665 0.00003 -0.00004 0.00051 0.00046 2.02711 A27 1.90040 -0.00046 -0.00007 -0.00185 -0.00192 1.89849 A28 1.90769 0.00010 -0.00053 0.00017 -0.00036 1.90733 A29 1.90073 0.00002 -0.00006 -0.00109 -0.00114 1.89958 A30 1.91068 0.00030 -0.00031 0.00183 0.00151 1.91219 A31 1.91706 0.00038 0.00024 0.00206 0.00229 1.91935 A32 1.92701 -0.00035 0.00072 -0.00117 -0.00045 1.92657 A33 1.91697 -0.00060 0.00276 0.00266 0.00552 1.92250 A34 1.88223 0.00036 0.00018 0.00145 0.00135 1.88358 A35 1.91773 0.00014 -0.00117 -0.00002 -0.00111 1.91662 A36 2.02650 0.00083 -0.00123 -0.00198 -0.00308 2.02342 A37 1.83661 -0.00019 -0.00156 -0.00150 -0.00312 1.83349 A38 1.88194 -0.00057 0.00089 -0.00070 0.00020 1.88214 A39 1.92419 0.00018 0.00021 0.00113 0.00146 1.92564 A40 1.86639 -0.00043 0.00236 0.00039 0.00232 1.86871 A41 1.91593 -0.00018 -0.00151 -0.00626 -0.00764 1.90829 A42 1.95534 0.00037 -0.00068 0.00268 0.00222 1.95756 A43 1.90738 -0.00011 -0.00055 -0.00068 -0.00133 1.90605 A44 1.89392 0.00016 0.00019 0.00257 0.00279 1.89672 A45 1.87530 -0.00005 -0.00067 -0.00036 -0.00104 1.87426 A46 1.92218 -0.00048 0.00168 -0.00265 -0.00093 1.92125 A47 1.93590 0.00036 0.00010 -0.00021 -0.00015 1.93575 A48 1.81184 0.00038 0.00035 0.00248 0.00264 1.81448 A49 1.94602 0.00003 -0.00132 0.00206 0.00086 1.94689 A50 1.96696 -0.00024 -0.00014 -0.00117 -0.00124 1.96572 A51 1.90173 0.00005 0.00059 -0.00009 0.00071 1.90245 A52 1.94927 -0.00032 -0.00021 -0.00241 -0.00255 1.94672 A53 1.94642 0.00003 -0.00079 0.00047 -0.00040 1.94602 A54 1.79863 0.00018 0.00118 0.00348 0.00427 1.80290 A55 1.94286 -0.00008 -0.00024 -0.00129 -0.00149 1.94136 A56 1.91993 0.00015 -0.00038 -0.00003 -0.00025 1.91968 A57 2.14714 0.00018 -0.00006 -0.00061 -0.00067 2.14646 A58 2.13777 0.00019 -0.00024 0.00123 0.00098 2.13875 A59 1.99799 -0.00035 0.00027 -0.00048 -0.00022 1.99777 A60 2.10047 0.00027 0.00004 0.00055 0.00059 2.10107 A61 2.21779 0.00011 0.00013 0.00039 0.00052 2.21831 A62 1.96492 -0.00038 -0.00017 -0.00094 -0.00112 1.96380 A63 2.15685 0.00049 0.00015 0.00065 0.00080 2.15765 A64 1.99846 -0.00016 -0.00025 -0.00033 -0.00058 1.99788 A65 2.12784 -0.00033 0.00010 -0.00032 -0.00022 2.12762 A66 2.09528 0.00001 0.00008 0.00007 0.00015 2.09543 A67 2.06765 -0.00009 -0.00023 -0.00094 -0.00117 2.06648 A68 2.12024 0.00008 0.00015 0.00086 0.00102 2.12126 D1 -2.21761 0.00011 -0.00115 -0.01587 -0.01701 -2.23462 D2 -0.37860 0.00022 0.00058 -0.01348 -0.01290 -0.39150 D3 1.87365 0.00036 0.00014 -0.01034 -0.01021 1.86344 D4 -2.66390 -0.00013 -0.01374 -0.00725 -0.02101 -2.68491 D5 1.76352 0.00012 -0.01426 -0.00887 -0.02313 1.74039 D6 -0.51985 -0.00012 -0.01561 -0.01193 -0.02753 -0.54738 D7 1.09814 -0.00027 -0.02598 -0.04123 -0.06720 1.03094 D8 2.89667 -0.00048 -0.02641 -0.04431 -0.07072 2.82595 D9 -1.10733 -0.00044 -0.02508 -0.04341 -0.06848 -1.17582 D10 -2.63296 0.00044 0.01201 0.03836 0.05039 -2.58258 D11 1.78015 0.00126 0.01152 0.04120 0.05271 1.83286 D12 -0.44051 0.00085 0.01231 0.04001 0.05232 -0.38819 D13 -0.64025 -0.00003 0.00120 0.00730 0.00850 -0.63175 D14 1.24234 0.00018 0.00270 0.01088 0.01358 1.25591 D15 -2.81376 0.00029 0.00185 0.00891 0.01076 -2.80300 D16 -1.71246 0.00040 0.00771 0.03291 0.04062 -1.67184 D17 2.72308 0.00013 0.00597 0.02937 0.03535 2.75843 D18 0.49326 0.00007 0.00642 0.03119 0.03760 0.53086 D19 2.71490 -0.00008 -0.00878 -0.01929 -0.02807 2.68683 D20 0.62841 -0.00023 -0.00804 -0.02051 -0.02856 0.59985 D21 -1.47817 0.00012 -0.00857 -0.01853 -0.02710 -1.50526 D22 -2.36335 -0.00004 -0.00350 0.01719 0.01380 -2.34955 D23 -0.40089 0.00014 -0.00261 0.01860 0.01589 -0.38500 D24 1.78880 -0.00026 -0.00149 0.01500 0.01350 1.80230 D25 -2.56783 -0.00019 0.00764 -0.01649 -0.00900 -2.57683 D26 1.73997 -0.00026 0.00599 -0.01933 -0.01316 1.72681 D27 -0.41624 -0.00024 0.00722 -0.01786 -0.01066 -0.42690 D28 -2.25563 -0.00108 0.01979 0.01010 0.02994 -2.22569 D29 -0.03179 -0.00019 0.02022 0.01042 0.03078 -0.00101 D30 2.01518 -0.00059 0.02075 0.01041 0.03118 2.04636 D31 2.43849 0.00025 -0.02158 -0.01660 -0.03823 2.40026 D32 0.30874 -0.00004 -0.02233 -0.02077 -0.04326 0.26548 D33 -1.74254 0.00011 -0.02309 -0.02072 -0.04382 -1.78636 D34 1.14087 0.00037 -0.00564 -0.00095 -0.00669 1.13418 D35 -0.99983 -0.00024 -0.00721 -0.00358 -0.01070 -1.01053 D36 -3.07903 0.00012 -0.00649 -0.00048 -0.00696 -3.08598 D37 -1.85719 0.00019 -0.00514 -0.01021 -0.01544 -1.87264 D38 2.28529 -0.00043 -0.00671 -0.01284 -0.01946 2.26584 D39 0.20609 -0.00006 -0.00598 -0.00973 -0.01571 0.19038 D40 0.11518 -0.00033 0.00197 -0.00740 -0.00543 0.10975 D41 -3.05170 0.00022 0.00038 -0.00150 -0.00113 -3.05283 D42 3.11200 -0.00025 0.00150 0.00192 0.00342 3.11542 D43 -0.05489 0.00031 -0.00010 0.00782 0.00772 -0.04717 D44 3.04671 0.00020 0.00010 0.00554 0.00564 3.05235 D45 -0.10263 0.00014 -0.00035 0.00510 0.00474 -0.09789 D46 0.05090 -0.00011 0.00058 -0.00392 -0.00335 0.04755 D47 -3.09844 -0.00017 0.00012 -0.00437 -0.00425 -3.10269 D48 -3.13701 0.00027 -0.00263 -0.00226 -0.00489 3.14129 D49 0.02973 -0.00028 -0.00105 -0.00810 -0.00915 0.02058 D50 0.00355 0.00015 -0.00025 -0.00265 -0.00290 0.00065 D51 -3.11290 -0.00041 0.00134 -0.00849 -0.00716 -3.12006 D52 -3.13943 0.00002 0.00203 0.00063 0.00266 -3.13677 D53 0.00307 0.00007 0.00156 0.00363 0.00519 0.00826 D54 0.00320 0.00014 -0.00037 0.00104 0.00066 0.00387 D55 -3.13748 0.00019 -0.00084 0.00403 0.00319 -3.13429 D56 1.20404 -0.00006 -0.00131 -0.02272 -0.02387 1.18017 D57 -3.00286 -0.00024 0.00135 -0.01974 -0.01854 -3.02139 D58 -0.90324 0.00012 0.00078 -0.01526 -0.01450 -0.91774 D59 -2.99451 -0.00003 -0.00219 -0.02253 -0.02456 -3.01907 D60 -0.91822 -0.00022 0.00048 -0.01955 -0.01922 -0.93744 D61 1.18140 0.00015 -0.00010 -0.01507 -0.01519 1.16621 D62 -0.87592 -0.00003 -0.00134 -0.02150 -0.02268 -0.89859 D63 1.20037 -0.00022 0.00132 -0.01852 -0.01734 1.18303 D64 -2.98319 0.00015 0.00075 -0.01404 -0.01331 -2.99650 D65 1.78462 -0.00025 -0.00793 0.00138 -0.00658 1.77804 D66 -0.25160 0.00014 -0.00971 0.00336 -0.00632 -0.25792 D67 -2.37384 0.00018 -0.00906 0.00215 -0.00692 -2.38075 D68 -2.33973 -0.00016 -0.00501 0.00465 -0.00038 -2.34012 D69 1.90723 0.00023 -0.00680 0.00663 -0.00013 1.90711 D70 -0.21500 0.00027 -0.00615 0.00542 -0.00072 -0.21573 D71 -0.28540 -0.00030 -0.00712 0.00100 -0.00611 -0.29150 D72 -2.32161 0.00009 -0.00891 0.00298 -0.00585 -2.32747 D73 1.83933 0.00013 -0.00826 0.00177 -0.00645 1.83289 D74 -2.51957 0.00037 0.01458 0.02290 0.03750 -2.48207 D75 -0.44729 0.00011 0.01521 0.02190 0.03711 -0.41018 D76 1.60990 0.00035 0.01532 0.02323 0.03851 1.64841 D77 1.65355 0.00021 0.01319 0.01965 0.03284 1.68640 D78 -2.55735 -0.00005 0.01382 0.01865 0.03245 -2.52490 D79 -0.50017 0.00019 0.01394 0.01998 0.03386 -0.46631 D80 -0.45388 0.00001 0.01418 0.01709 0.03123 -0.42265 D81 1.61840 -0.00025 0.01481 0.01609 0.03083 1.64923 D82 -2.60760 -0.00001 0.01493 0.01742 0.03224 -2.57536 D83 0.44899 0.00005 -0.00216 -0.01342 -0.01560 0.43340 D84 -1.58986 0.00004 -0.00342 -0.01417 -0.01765 -1.60751 D85 2.62011 -0.00003 -0.00360 -0.01455 -0.01812 2.60199 D86 2.45209 -0.00002 -0.00201 -0.01372 -0.01584 2.43625 D87 0.41324 -0.00003 -0.00327 -0.01447 -0.01790 0.39535 D88 -1.65998 -0.00010 -0.00346 -0.01485 -0.01836 -1.67834 D89 -1.72290 0.00012 -0.00346 -0.01029 -0.01379 -1.73669 D90 2.52143 0.00012 -0.00472 -0.01104 -0.01584 2.50559 D91 0.44821 0.00004 -0.00490 -0.01142 -0.01631 0.43191 D92 3.13087 0.00019 -0.00145 0.00445 0.00299 3.13386 D93 -0.01526 0.00013 -0.00155 0.00311 0.00156 -0.01370 D94 -0.01171 0.00013 -0.00095 0.00120 0.00026 -0.01146 D95 3.12535 0.00007 -0.00104 -0.00013 -0.00118 3.12417 D96 -0.01456 -0.00012 -0.00000 -0.00091 -0.00091 -0.01548 D97 3.13170 -0.00005 0.00010 0.00047 0.00057 3.13228 D98 3.13533 -0.00005 0.00049 -0.00043 0.00005 3.13538 D99 -0.00159 0.00001 0.00059 0.00095 0.00154 -0.00005 Item Value Threshold Converged? Maximum Force 0.003158 0.002500 NO RMS Force 0.000662 0.001667 YES Maximum Displacement 0.195466 0.010000 NO RMS Displacement 0.040651 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.909213 0.000000 3 O 1.650868 1.631864 0.000000 4 O 1.592396 3.859647 2.468420 0.000000 5 O 1.604675 3.024686 2.561357 2.497332 0.000000 6 O 4.033129 1.591818 2.503461 4.944489 4.505584 7 O 3.769385 1.606339 2.560654 4.171174 3.639375 8 O 6.962871 9.003524 7.537087 5.496377 7.875562 9 O 5.535831 7.992315 6.383318 4.436957 6.662914 10 O 4.489081 6.385864 5.113798 2.902174 5.037611 11 O 1.472492 3.834730 2.613468 2.618498 2.637494 12 O 3.218267 1.479149 2.610387 4.478068 2.765641 13 O 5.764367 8.202547 6.993472 4.550506 5.839695 14 O 9.111522 10.740361 10.024586 7.941422 8.579691 15 N 6.486567 8.396898 7.274911 4.985633 6.649123 16 N 7.264272 9.262807 8.318066 6.038132 6.971698 17 C 2.630035 5.261209 3.812978 1.450071 3.433709 18 C 5.852830 7.788131 6.516470 4.278576 6.356054 19 C 3.868091 6.147424 4.665836 2.410808 4.757123 20 C 6.254838 8.504791 7.064233 4.779654 6.976146 21 C 5.093680 7.587547 6.061656 3.790719 5.954251 22 C 6.340240 8.494571 7.389400 5.006825 6.315121 23 C 8.225181 9.928891 9.108841 6.956790 7.855853 24 C 7.448115 9.027075 8.059330 5.950308 7.487756 25 C 8.248492 9.754492 8.918762 6.847050 8.052177 26 H 2.155096 2.712150 2.717384 3.356168 0.982105 27 H 4.148754 2.171382 2.533048 4.828268 4.888991 28 H 3.882509 2.159849 3.036470 4.218602 3.367014 29 H 6.815957 8.934905 7.398909 5.464408 7.875701 30 H 6.089124 8.684544 7.072089 5.109962 7.165044 31 H 7.439194 9.540838 8.624744 6.362267 7.028310 32 H 2.714515 5.521718 4.001035 2.085207 3.745808 33 H 3.082795 5.708886 4.434690 2.078983 3.384095 34 H 6.493464 8.139175 6.925740 4.901522 7.049603 35 H 3.933123 5.934639 4.404110 2.592363 5.081027 36 H 7.037832 9.402057 7.978380 5.608391 7.635076 37 H 5.164856 7.851287 6.367058 4.013637 5.840948 38 H 7.716119 9.093830 8.133708 6.174720 7.889193 39 H 9.093754 10.386457 9.646350 7.699210 8.854736 6 7 8 9 10 6 O 0.000000 7 O 2.503549 0.000000 8 O 9.671138 8.895520 0.000000 9 O 8.628316 8.349824 2.622403 0.000000 10 O 7.371758 6.135561 3.182375 3.534307 0.000000 11 O 4.635219 5.007057 7.309887 5.410439 5.307137 12 O 2.604893 2.613105 9.906334 8.706304 7.158762 13 O 9.449531 8.162874 4.358673 4.276230 3.009859 14 O 12.138269 10.115732 7.496778 8.531203 6.095686 15 N 9.528384 7.966726 3.589788 4.780120 2.366413 16 N 10.614817 8.880651 5.652589 6.329456 4.192801 17 C 6.304185 5.612248 4.599065 3.296958 2.417363 18 C 8.749672 7.467669 2.384483 3.613142 1.410569 19 C 7.027424 6.253011 3.138755 2.417857 1.429532 20 C 9.371233 8.428879 1.410554 2.464674 2.392606 21 C 8.443578 7.775849 2.428032 1.429445 2.388552 22 C 9.754004 8.220715 4.405264 4.971861 2.976420 23 C 11.269513 9.334899 6.309248 7.397765 4.928380 24 C 10.148254 8.367342 4.412878 6.011645 3.339368 25 C 10.976333 9.024741 5.679182 7.177635 4.486163 26 H 4.161292 3.544572 8.806309 7.514351 5.988484 27 H 0.971123 2.804990 9.137930 8.182595 7.052861 28 H 3.348097 0.971814 9.004498 8.531826 6.062383 29 H 9.509752 8.984587 0.976686 1.960709 3.593565 30 H 9.344573 9.131666 3.184562 0.968451 4.298918 31 H 10.950472 9.265393 6.350758 6.719486 4.866281 32 H 6.433499 6.143661 4.950084 3.067772 3.355397 33 H 6.927453 5.977089 4.980240 3.876444 2.612670 34 H 8.987653 7.669122 2.348642 4.183997 2.057135 35 H 6.589025 6.071548 3.174568 2.428470 2.071259 36 H 10.342103 9.332441 2.074274 3.079126 3.242877 37 H 8.829939 8.123116 3.304924 2.090499 2.941318 38 H 10.090367 8.344669 4.218497 6.128066 3.469202 39 H 11.578351 9.523761 6.429951 8.117839 5.345044 11 12 13 14 15 11 O 0.000000 12 O 3.926207 0.000000 13 O 6.235485 8.510120 0.000000 14 O 10.012005 10.953787 4.567866 0.000000 15 N 7.286751 9.003429 2.306216 4.060903 0.000000 16 N 8.017511 9.530866 2.282946 2.286394 2.334612 17 C 3.063857 5.750710 3.443005 7.405386 4.274019 18 C 6.566390 8.556165 2.798503 5.532630 1.475275 19 C 4.345981 6.882774 3.275022 7.157163 3.453212 20 C 6.640047 9.245143 2.950895 6.419953 2.562111 21 C 5.261029 8.233509 2.920188 7.143935 3.453383 22 C 7.024021 8.883995 1.224192 3.589360 1.398533 23 C 9.121449 10.253672 3.617779 1.218572 2.845504 24 C 8.394276 9.680229 3.547236 3.575741 1.382854 25 C 9.235103 10.276185 4.068217 2.394803 2.408416 26 H 2.929117 2.018703 6.792251 9.399408 7.615244 27 H 4.735004 3.420894 9.339274 12.135108 9.280905 28 H 5.212005 2.699679 7.844859 9.490492 7.685123 29 H 6.984857 9.836033 4.762074 8.291114 4.367778 30 H 5.791798 9.295239 4.441626 8.789441 5.257792 31 H 8.093520 9.661384 2.470712 2.481232 3.240959 32 H 2.577077 5.925735 4.034883 8.270549 5.145426 33 H 3.574201 5.993830 2.705848 6.588539 3.915970 34 H 7.282821 9.040241 3.843138 5.918212 2.051986 35 H 4.354910 6.846310 4.353504 8.097948 4.258547 36 H 7.362524 10.047229 2.754993 6.017941 2.625193 37 H 5.224600 8.313034 2.326082 6.821433 3.587729 38 H 8.701129 9.889967 4.382921 4.507692 2.080816 39 H 10.150732 10.942298 5.149553 2.703188 3.389039 16 17 18 19 20 16 N 0.000000 17 C 5.290392 0.000000 18 C 3.698039 3.554080 0.000000 19 C 5.049059 1.514976 2.352671 0.000000 20 C 4.410841 3.713229 1.546676 2.423168 0.000000 21 C 4.935326 2.534612 2.439954 1.539400 1.550469 22 C 1.377869 4.129707 2.478258 3.729442 3.105686 23 C 1.414087 6.384644 4.316953 6.016125 5.246141 24 C 2.674806 5.459326 2.472932 4.619500 3.683856 25 C 2.384791 6.388661 3.736995 5.749981 4.859622 26 H 7.874920 4.349412 7.322533 5.680991 7.938616 27 H 10.560172 6.145257 8.389571 6.686327 8.965254 28 H 8.382153 5.602042 7.362299 6.311704 8.413238 29 H 6.330209 4.525223 3.095592 3.146783 1.921544 30 H 6.564868 3.853442 4.256436 3.198433 2.941753 31 H 1.014031 5.560824 4.497051 5.540764 5.034557 32 H 6.084990 1.094266 4.352280 2.145373 4.162803 33 H 4.483352 1.093410 3.578235 2.149933 3.851818 34 H 4.385386 4.385476 1.093705 3.069511 2.150533 35 H 6.056515 2.144018 2.957062 1.098465 2.942473 36 H 4.058329 4.427422 2.201632 3.336575 1.098566 37 H 4.546702 2.594370 2.983501 2.183999 2.178130 38 H 3.756234 5.805186 2.583824 4.785131 3.825916 39 H 3.375513 7.348088 4.597359 6.670912 5.757323 21 22 23 24 25 21 C 0.000000 22 C 3.569801 0.000000 23 C 6.013851 2.516445 0.000000 24 C 4.751037 2.416220 2.428943 0.000000 25 C 5.857331 2.844101 1.453662 1.349564 0.000000 26 H 6.881606 7.270942 8.729247 8.417686 8.945069 27 H 8.089373 9.621167 11.202274 9.893799 10.807683 28 H 7.812303 7.848937 8.789084 8.031604 8.564648 29 H 2.311590 5.024254 7.108517 5.305436 6.567564 30 H 1.964889 5.263243 7.708251 6.532329 7.620025 31 H 5.354087 2.028889 2.071617 3.688786 3.304743 32 H 2.723434 4.907735 7.269842 6.401907 7.342747 33 H 2.842010 3.460117 5.650125 5.112673 5.863559 34 H 3.253845 3.337532 4.710421 2.459741 3.809281 35 H 2.158520 4.736295 6.931471 5.290643 6.507558 36 H 2.218434 2.899164 4.917175 3.705797 4.696420 37 H 1.088993 3.271764 5.781095 4.962942 5.890956 38 H 5.007773 3.356923 3.431061 1.084186 2.131509 39 H 6.834283 3.925435 2.185870 2.125469 1.081422 26 27 28 29 30 26 H 0.000000 27 H 4.716283 0.000000 28 H 3.290069 3.740863 0.000000 29 H 8.773169 8.950671 9.168869 0.000000 30 H 8.000295 8.938524 9.285796 2.507218 0.000000 31 H 7.891354 10.965729 8.722691 6.943992 6.845133 32 H 4.546371 6.274173 6.223421 4.667931 3.459752 33 H 4.336980 6.882341 5.790267 5.041248 4.283062 34 H 7.988759 8.547015 7.617523 3.190150 4.898877 35 H 5.925752 6.120596 6.294495 3.004406 3.348818 36 H 8.607200 9.978781 9.246105 2.579928 3.245285 37 H 6.764144 8.580293 8.067508 3.228155 2.177012 38 H 8.804216 9.751803 8.094539 5.149548 6.741599 39 H 9.715628 11.400347 9.045485 7.357602 8.592124 31 32 33 34 35 31 H 0.000000 32 H 6.255148 0.000000 33 H 4.631636 1.796236 0.000000 34 H 5.283699 5.188188 4.540400 0.000000 35 H 6.602433 2.515360 3.050148 3.357363 0.000000 36 H 4.602242 4.819215 4.349226 2.810943 3.978960 37 H 4.775756 2.666962 2.539578 3.960566 3.019874 38 H 4.769745 6.750305 5.646193 2.096374 5.252678 39 H 4.217946 8.330923 6.860732 4.469601 7.351946 36 37 38 39 36 H 0.000000 37 H 2.385705 0.000000 38 H 4.020648 5.429961 0.000000 39 H 5.612594 6.931775 2.488219 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.792658 0.312047 -0.942443 2 15 0 -4.904257 -0.947516 0.612605 3 8 0 -3.778329 0.210155 0.377949 4 8 0 -1.387844 0.420196 -0.200467 5 8 0 -2.772909 -1.184796 -1.520417 6 8 0 -6.019370 -0.159470 1.430767 7 8 0 -4.260041 -1.917063 1.719532 8 8 0 3.087256 3.094477 1.540755 9 8 0 1.410461 3.861242 -0.324031 10 8 0 1.298808 0.543881 0.890044 11 8 0 -3.156396 1.402056 -1.863208 12 8 0 -5.357592 -1.606723 -0.631508 13 8 0 2.929570 0.071460 -1.595250 14 8 0 5.399884 -3.669392 -0.718339 15 7 0 3.471369 -0.350231 0.606399 16 7 0 4.160038 -1.786704 -1.100262 17 6 0 -0.278989 1.081383 -0.860753 18 6 0 2.672406 0.788563 1.097564 19 6 0 0.665575 1.620102 0.194108 20 6 0 3.008777 2.166661 0.481198 21 6 0 1.784218 2.484535 -0.415108 22 6 0 3.472855 -0.641487 -0.761469 23 6 0 4.830787 -2.697960 -0.252116 24 6 0 4.074424 -1.206454 1.509444 25 6 0 4.737437 -2.325604 1.149944 26 1 0 -3.681946 -1.477296 -1.749820 27 1 0 -5.657294 0.492159 2.053150 28 1 0 -3.818403 -2.679556 1.309675 29 1 0 2.587989 3.879555 1.243602 30 1 0 1.779296 4.331250 -1.086232 31 1 0 4.184789 -1.997921 -2.091743 32 1 0 -0.660715 1.908246 -1.467383 33 1 0 0.240598 0.354692 -1.491225 34 1 0 2.881804 0.840976 2.169756 35 1 0 0.098270 2.231622 0.908834 36 1 0 3.950118 2.136798 -0.084340 37 1 0 1.990759 2.194306 -1.444192 38 1 0 3.981492 -0.903634 2.546325 39 1 0 5.204200 -2.967247 1.884722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2898542 0.0865903 0.0759352 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2778.3050635122 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44896528 A.U. after 11 cycles Convg = 0.9614D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001908999 RMS 0.000462358 Step number 24 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 2.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00170 0.00261 0.00306 0.00520 0.00990 Eigenvalues --- 0.01113 0.01392 0.02020 0.02442 0.02456 Eigenvalues --- 0.02597 0.02626 0.02665 0.02752 0.02796 Eigenvalues --- 0.02820 0.02867 0.03380 0.03745 0.04184 Eigenvalues --- 0.04536 0.05263 0.05274 0.05354 0.05419 Eigenvalues --- 0.05457 0.05525 0.05656 0.05730 0.05816 Eigenvalues --- 0.06050 0.06508 0.06613 0.07471 0.07742 Eigenvalues --- 0.08627 0.10875 0.11638 0.13611 0.13829 Eigenvalues --- 0.14437 0.14617 0.14939 0.15169 0.15672 Eigenvalues --- 0.15919 0.15981 0.16002 0.16024 0.16176 Eigenvalues --- 0.16303 0.16391 0.16939 0.17482 0.18225 Eigenvalues --- 0.18876 0.19777 0.21246 0.21547 0.21931 Eigenvalues --- 0.22096 0.22167 0.22306 0.22485 0.23658 Eigenvalues --- 0.24133 0.24613 0.25019 0.25493 0.26487 Eigenvalues --- 0.27968 0.28012 0.28526 0.30378 0.33629 Eigenvalues --- 0.33910 0.34257 0.34307 0.34415 0.34852 Eigenvalues --- 0.37248 0.38467 0.38845 0.41639 0.44368 Eigenvalues --- 0.45625 0.48542 0.49292 0.50204 0.51230 Eigenvalues --- 0.51796 0.51985 0.53501 0.54694 0.57137 Eigenvalues --- 0.61031 0.61359 0.62760 0.65926 0.76433 Eigenvalues --- 0.77087 0.78438 0.91336 0.92274 0.93822 Eigenvalues --- 0.95160 0.96144 0.98584 0.99736 1.00002 Eigenvalues --- 1.026791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.260 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.86597 -1.03399 0.16801 Cosine: 0.937 > 0.500 Length: 1.093 GDIIS step was calculated using 3 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03402193 RMS(Int)= 0.00081485 Iteration 2 RMS(Cart)= 0.00111812 RMS(Int)= 0.00002470 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00002467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002467 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11969 0.00145 0.00462 0.00488 0.00950 3.12919 R2 3.00919 0.00154 0.00071 0.00255 0.00326 3.01245 R3 3.03240 0.00162 -0.00159 0.00092 -0.00067 3.03172 R4 2.78261 0.00111 0.00075 0.00130 0.00205 2.78465 R5 3.08378 -0.00155 -0.00186 -0.00317 -0.00504 3.07874 R6 3.00810 0.00076 -0.00161 0.00034 -0.00127 3.00683 R7 3.03554 0.00174 -0.00071 0.00194 0.00123 3.03678 R8 2.79519 0.00050 0.00217 0.00153 0.00370 2.79889 R9 2.74024 0.00008 0.00063 0.00061 0.00125 2.74148 R10 1.85591 0.00156 0.00463 0.00455 0.00918 1.86509 R11 1.83516 0.00093 0.00137 0.00177 0.00314 1.83829 R12 1.83646 0.00055 0.00130 0.00136 0.00266 1.83912 R13 2.66556 0.00191 0.00108 0.00432 0.00541 2.67097 R14 1.84567 0.00039 0.00031 0.00062 0.00093 1.84660 R15 2.70126 -0.00068 -0.00240 -0.00138 -0.00378 2.69748 R16 1.83011 0.00064 0.00031 0.00095 0.00125 1.83136 R17 2.66559 0.00045 -0.00453 -0.00038 -0.00487 2.66072 R18 2.70142 0.00074 0.00381 0.00377 0.00760 2.70902 R19 2.31339 -0.00007 -0.00064 -0.00030 -0.00094 2.31245 R20 2.30277 0.00024 -0.00053 -0.00020 -0.00073 2.30204 R21 2.78787 -0.00052 0.00240 0.00030 0.00270 2.79056 R22 2.64284 0.00017 0.00060 0.00030 0.00091 2.64375 R23 2.61321 0.00005 0.00053 -0.00007 0.00047 2.61368 R24 2.60380 0.00072 0.00163 0.00176 0.00338 2.60717 R25 2.67224 0.00031 0.00065 0.00103 0.00167 2.67390 R26 1.91624 0.00022 0.00080 0.00071 0.00151 1.91775 R27 2.86289 -0.00022 0.00115 -0.00117 -0.00002 2.86287 R28 2.06786 0.00004 0.00048 0.00023 0.00071 2.06857 R29 2.06625 0.00000 -0.00093 -0.00025 -0.00118 2.06507 R30 2.92279 -0.00074 -0.00110 -0.00230 -0.00339 2.91940 R31 2.06680 0.00011 0.00013 0.00028 0.00040 2.06721 R32 2.90904 -0.00007 0.00197 -0.00017 0.00178 2.91082 R33 2.07580 -0.00005 -0.00092 -0.00074 -0.00167 2.07413 R34 2.92996 0.00005 -0.00162 0.00243 0.00078 2.93074 R35 2.07599 -0.00077 -0.00029 -0.00196 -0.00225 2.07374 R36 2.05790 0.00074 0.00177 0.00167 0.00344 2.06134 R37 2.74702 0.00070 0.00239 0.00249 0.00487 2.75189 R38 2.55031 0.00009 -0.00032 -0.00006 -0.00038 2.54993 R39 2.04881 0.00029 0.00095 0.00096 0.00191 2.05073 R40 2.04359 0.00016 0.00076 0.00065 0.00141 2.04500 A1 1.72971 0.00027 -0.00389 -0.00097 -0.00486 1.72485 A2 1.81095 -0.00103 0.00180 -0.00578 -0.00398 1.80698 A3 1.98050 0.00025 -0.00049 0.00022 -0.00028 1.98022 A4 1.79294 0.00028 0.00295 0.00383 0.00677 1.79971 A5 2.04768 -0.00016 -0.00187 -0.00087 -0.00276 2.04492 A6 2.05818 0.00029 0.00125 0.00266 0.00390 2.06209 A7 1.77833 0.00061 0.00345 0.00534 0.00880 1.78713 A8 1.82406 -0.00018 0.00330 -0.00078 0.00253 1.82660 A9 1.98961 -0.00062 -0.00365 -0.00512 -0.00878 1.98083 A10 1.79832 -0.00058 -0.00417 -0.00401 -0.00818 1.79014 A11 2.02444 0.00026 0.00094 0.00204 0.00299 2.02743 A12 2.01919 0.00049 0.00062 0.00270 0.00333 2.02252 A13 2.17821 0.00115 0.00997 0.00769 0.01766 2.19587 A14 2.08680 0.00058 0.00304 0.00208 0.00512 2.09192 A15 1.92896 0.00057 -0.00010 0.00273 0.00262 1.93159 A16 1.98276 0.00024 -0.00008 0.00059 0.00051 1.98327 A17 1.94464 0.00034 0.00320 0.00341 0.00661 1.95125 A18 1.84600 -0.00105 -0.00199 -0.00660 -0.00859 1.83741 A19 1.89409 -0.00012 0.00093 0.00030 0.00123 1.89531 A20 1.95237 -0.00051 0.00216 -0.00011 0.00224 1.95462 A21 2.07941 0.00068 0.00084 0.00270 0.00344 2.08284 A22 2.09060 -0.00077 0.00002 -0.00156 -0.00165 2.08895 A23 2.10517 0.00012 0.00012 0.00093 0.00094 2.10611 A24 2.24553 0.00014 0.00068 0.00088 0.00153 2.24706 A25 2.01054 -0.00017 -0.00111 -0.00122 -0.00232 2.00823 A26 2.02711 0.00003 0.00043 0.00034 0.00079 2.02790 A27 1.89849 -0.00021 -0.00161 -0.00119 -0.00280 1.89569 A28 1.90733 0.00010 0.00005 0.00072 0.00077 1.90811 A29 1.89958 -0.00000 -0.00095 -0.00063 -0.00158 1.89801 A30 1.91219 0.00002 0.00152 -0.00048 0.00104 1.91323 A31 1.91935 0.00026 0.00183 0.00260 0.00442 1.92377 A32 1.92657 -0.00018 -0.00088 -0.00103 -0.00191 1.92466 A33 1.92250 -0.00072 0.00291 -0.00040 0.00249 1.92498 A34 1.88358 0.00041 0.00105 0.00136 0.00248 1.88606 A35 1.91662 0.00012 -0.00016 0.00001 -0.00019 1.91644 A36 2.02342 0.00065 -0.00183 0.00179 -0.00007 2.02336 A37 1.83349 0.00004 -0.00164 -0.00070 -0.00233 1.83116 A38 1.88214 -0.00052 -0.00043 -0.00224 -0.00270 1.87944 A39 1.92564 -0.00025 0.00112 -0.00311 -0.00201 1.92363 A40 1.86871 -0.00009 0.00041 -0.00300 -0.00255 1.86616 A41 1.90829 0.00011 -0.00559 -0.00051 -0.00610 1.90219 A42 1.95756 0.00018 0.00238 0.00205 0.00439 1.96195 A43 1.90605 0.00006 -0.00078 0.00163 0.00082 1.90686 A44 1.89672 -0.00001 0.00229 0.00289 0.00517 1.90189 A45 1.87426 -0.00000 -0.00045 0.00032 -0.00015 1.87411 A46 1.92125 0.00003 -0.00195 0.00296 0.00101 1.92226 A47 1.93575 0.00015 -0.00020 -0.00061 -0.00080 1.93495 A48 1.81448 -0.00003 0.00205 -0.00164 0.00044 1.81493 A49 1.94689 0.00009 0.00164 0.00074 0.00239 1.94927 A50 1.96572 -0.00024 -0.00098 -0.00168 -0.00269 1.96304 A51 1.90245 -0.00017 0.00022 -0.00106 -0.00085 1.90159 A52 1.94672 0.00007 -0.00207 0.00469 0.00261 1.94933 A53 1.94602 -0.00017 0.00019 -0.00393 -0.00375 1.94227 A54 1.80290 0.00013 0.00289 0.00090 0.00381 1.80671 A55 1.94136 0.00001 -0.00113 -0.00314 -0.00430 1.93706 A56 1.91968 0.00016 0.00004 0.00289 0.00293 1.92261 A57 2.14646 0.00013 -0.00054 0.00048 -0.00006 2.14640 A58 2.13875 0.00008 0.00101 0.00048 0.00149 2.14024 A59 1.99777 -0.00021 -0.00037 -0.00090 -0.00130 1.99647 A60 2.10107 0.00016 0.00048 0.00058 0.00108 2.10215 A61 2.21831 0.00002 0.00037 0.00022 0.00059 2.21891 A62 1.96380 -0.00018 -0.00085 -0.00079 -0.00167 1.96213 A63 2.15765 0.00021 0.00059 0.00064 0.00124 2.15889 A64 1.99788 0.00001 -0.00034 0.00019 -0.00015 1.99773 A65 2.12762 -0.00021 -0.00026 -0.00082 -0.00108 2.12653 A66 2.09543 -0.00007 0.00007 -0.00023 -0.00017 2.09525 A67 2.06648 0.00004 -0.00085 -0.00028 -0.00113 2.06535 A68 2.12126 0.00003 0.00078 0.00050 0.00128 2.12254 D1 -2.23462 0.00049 -0.01395 -0.00166 -0.01561 -2.25023 D2 -0.39150 0.00062 -0.01157 0.00074 -0.01083 -0.40233 D3 1.86344 0.00038 -0.00894 -0.00011 -0.00904 1.85439 D4 -2.68491 -0.00031 -0.00887 -0.00109 -0.00998 -2.69489 D5 1.74039 0.00063 -0.01035 0.00437 -0.00598 1.73441 D6 -0.54738 0.00011 -0.01325 -0.00196 -0.01519 -0.56257 D7 1.03094 -0.00030 -0.04058 -0.03313 -0.07370 0.95723 D8 2.82595 -0.00023 -0.04333 -0.03467 -0.07802 2.74793 D9 -1.17582 0.00003 -0.04230 -0.03042 -0.07270 -1.24851 D10 -2.58258 0.00079 0.03548 0.05313 0.08864 -2.49394 D11 1.83286 0.00127 0.03783 0.05589 0.09371 1.92657 D12 -0.38819 0.00119 0.03695 0.05643 0.09337 -0.29482 D13 -0.63175 0.00016 0.00655 0.01041 0.01699 -0.61476 D14 1.25591 -0.00001 0.00993 0.01005 0.01996 1.27587 D15 -2.80300 0.00034 0.00806 0.01173 0.01978 -2.78322 D16 -1.67184 0.00050 0.02994 0.03342 0.06335 -1.60849 D17 2.75843 0.00010 0.02656 0.02925 0.05582 2.81425 D18 0.53086 -0.00011 0.02821 0.02797 0.05618 0.58704 D19 2.68683 -0.00006 -0.01835 -0.01392 -0.03227 2.65456 D20 0.59985 -0.00002 -0.01927 -0.01305 -0.03232 0.56753 D21 -1.50526 0.00014 -0.01765 -0.01185 -0.02950 -1.53476 D22 -2.34955 0.00007 0.01432 0.01169 0.02600 -2.32355 D23 -0.38500 0.00006 0.01553 0.01139 0.02694 -0.35806 D24 1.80230 -0.00012 0.01271 0.01094 0.02364 1.82594 D25 -2.57683 -0.00004 -0.01297 -0.02266 -0.03562 -2.61245 D26 1.72681 -0.00014 -0.01546 -0.02569 -0.04116 1.68565 D27 -0.42690 -0.00027 -0.01413 -0.03000 -0.04413 -0.47102 D28 -2.22569 -0.00070 0.01250 -0.00518 0.00732 -2.21837 D29 -0.00101 -0.00008 0.01294 -0.00221 0.01074 0.00972 D30 2.04636 -0.00041 0.01292 -0.00411 0.00883 2.05519 D31 2.40026 0.00017 -0.01847 0.00359 -0.01487 2.38539 D32 0.26548 0.00015 -0.02231 0.00483 -0.01743 0.24805 D33 -1.78636 0.00016 -0.02228 0.00335 -0.01893 -1.80529 D34 1.13418 0.00043 -0.00197 0.02411 0.02218 1.15636 D35 -1.01053 -0.00002 -0.00438 0.02126 0.01685 -0.99368 D36 -3.08598 0.00023 -0.00162 0.02352 0.02190 -3.06409 D37 -1.87264 0.00024 -0.00989 0.00675 -0.00311 -1.87575 D38 2.26584 -0.00022 -0.01230 0.00390 -0.00844 2.25740 D39 0.19038 0.00003 -0.00955 0.00616 -0.00339 0.18699 D40 0.10975 -0.00022 -0.00604 -0.00767 -0.01374 0.09601 D41 -3.05283 0.00009 -0.00123 -0.00397 -0.00525 -3.05809 D42 3.11542 -0.00009 0.00194 0.00965 0.01160 3.12702 D43 -0.04717 0.00023 0.00675 0.01334 0.02009 -0.02708 D44 3.05235 0.00014 0.00481 0.00866 0.01343 3.06578 D45 -0.09789 0.00012 0.00435 0.00987 0.01419 -0.08370 D46 0.04755 -0.00011 -0.00329 -0.00909 -0.01239 0.03516 D47 -3.10269 -0.00012 -0.00376 -0.00788 -0.01164 -3.11432 D48 3.14129 0.00016 -0.00245 -0.00404 -0.00650 3.13480 D49 0.02058 -0.00016 -0.00721 -0.00771 -0.01492 0.00566 D50 0.00065 0.00007 -0.00235 -0.00622 -0.00857 -0.00792 D51 -3.12006 -0.00024 -0.00711 -0.00989 -0.01699 -3.13705 D52 -3.13677 0.00003 0.00093 0.00164 0.00258 -3.13419 D53 0.00826 -0.00004 0.00344 -0.00263 0.00082 0.00908 D54 0.00387 0.00012 0.00083 0.00384 0.00467 0.00853 D55 -3.13429 0.00005 0.00333 -0.00043 0.00291 -3.13138 D56 1.18017 0.00009 -0.01978 0.02044 0.00065 1.18082 D57 -3.02139 -0.00006 -0.01697 0.01590 -0.00106 -3.02245 D58 -0.91774 0.00008 -0.01308 0.02196 0.00888 -0.90886 D59 -3.01907 0.00010 -0.01978 0.02032 0.00052 -3.01854 D60 -0.93744 -0.00005 -0.01697 0.01578 -0.00118 -0.93863 D61 1.16621 0.00009 -0.01308 0.02184 0.00876 1.17497 D62 -0.89859 0.00007 -0.01873 0.02039 0.00166 -0.89694 D63 1.18303 -0.00009 -0.01592 0.01585 -0.00005 1.18298 D64 -2.99650 0.00005 -0.01203 0.02192 0.00989 -2.98661 D65 1.77804 0.00001 -0.00032 0.00156 0.00123 1.77927 D66 -0.25792 -0.00002 0.00111 -0.00116 -0.00007 -0.25799 D67 -2.38075 0.00024 0.00016 0.00147 0.00161 -2.37915 D68 -2.34012 -0.00015 0.00307 0.00342 0.00649 -2.33363 D69 1.90711 -0.00018 0.00450 0.00070 0.00519 1.91230 D70 -0.21573 0.00009 0.00354 0.00333 0.00687 -0.20886 D71 -0.29150 -0.00007 -0.00046 0.00203 0.00157 -0.28993 D72 -2.32747 -0.00010 0.00098 -0.00069 0.00028 -2.32719 D73 1.83289 0.00017 0.00002 0.00194 0.00195 1.83484 D74 -2.48207 -0.00026 0.02259 -0.01071 0.01186 -2.47021 D75 -0.41018 -0.00019 0.02182 -0.00532 0.01648 -0.39370 D76 1.64841 0.00007 0.02296 -0.00292 0.02002 1.66843 D77 1.68640 -0.00001 0.01950 -0.00613 0.01338 1.69978 D78 -2.52490 0.00006 0.01872 -0.00073 0.01800 -2.50690 D79 -0.46631 0.00032 0.01987 0.00167 0.02154 -0.44477 D80 -0.42265 -0.00019 0.01743 -0.01143 0.00599 -0.41666 D81 1.64923 -0.00012 0.01665 -0.00604 0.01061 1.65984 D82 -2.57536 0.00014 0.01780 -0.00363 0.01415 -2.56121 D83 0.43340 0.00007 -0.01204 0.00496 -0.00708 0.42632 D84 -1.60751 0.00016 -0.01297 0.00352 -0.00947 -1.61697 D85 2.60199 0.00001 -0.01324 0.00532 -0.00793 2.59407 D86 2.43625 0.00006 -0.01235 0.00579 -0.00657 2.42968 D87 0.39535 0.00016 -0.01328 0.00435 -0.00896 0.38639 D88 -1.67834 0.00001 -0.01355 0.00615 -0.00742 -1.68576 D89 -1.73669 0.00002 -0.00959 0.00474 -0.00485 -1.74154 D90 2.50559 0.00012 -0.01052 0.00330 -0.00724 2.49835 D91 0.43191 -0.00004 -0.01080 0.00510 -0.00570 0.42620 D92 3.13386 0.00009 0.00358 0.00309 0.00667 3.14053 D93 -0.01370 0.00005 0.00240 0.00160 0.00400 -0.00970 D94 -0.01146 0.00016 0.00086 0.00771 0.00858 -0.00288 D95 3.12417 0.00013 -0.00031 0.00622 0.00591 3.13007 D96 -0.01548 -0.00010 -0.00079 -0.00230 -0.00311 -0.01858 D97 3.13228 -0.00006 0.00043 -0.00077 -0.00034 3.13194 D98 3.13538 -0.00008 -0.00029 -0.00361 -0.00392 3.13146 D99 -0.00005 -0.00004 0.00093 -0.00208 -0.00115 -0.00120 Item Value Threshold Converged? Maximum Force 0.001909 0.002500 YES RMS Force 0.000462 0.001667 YES Maximum Displacement 0.175411 0.010000 NO RMS Displacement 0.034092 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.924641 0.000000 3 O 1.655896 1.629198 0.000000 4 O 1.594120 3.871252 2.468463 0.000000 5 O 1.604319 3.048609 2.561066 2.505143 0.000000 6 O 4.023482 1.591144 2.509757 4.962001 4.501722 7 O 3.834462 1.606992 2.561558 4.233331 3.759642 8 O 6.970548 9.008016 7.535163 5.508379 7.904029 9 O 5.535544 7.995667 6.384613 4.442830 6.672297 10 O 4.491002 6.382697 5.094117 2.900258 5.069699 11 O 1.473575 3.845193 2.618416 2.618699 2.641183 12 O 3.213210 1.481109 2.602273 4.453303 2.730921 13 O 5.793528 8.235585 7.007201 4.562227 5.886898 14 O 9.137262 10.762499 10.019920 7.943491 8.637341 15 N 6.486414 8.391123 7.250565 4.974166 6.678123 16 N 7.288543 9.286119 8.317430 6.040914 7.022994 17 C 2.636009 5.276044 3.818520 1.450731 3.442289 18 C 5.851299 7.782089 6.495218 4.272735 6.382973 19 C 3.862977 6.146609 4.654061 2.408915 4.771111 20 C 6.255667 8.504751 7.053738 4.779058 6.997328 21 C 5.095952 7.593164 6.058654 3.792963 5.971243 22 C 6.360717 8.515332 7.388823 5.010128 6.360968 23 C 8.247575 9.947042 9.101902 6.958346 7.910433 24 C 7.452098 9.022137 8.034062 5.942797 7.526815 25 C 8.263408 9.761665 8.902323 6.845691 8.103863 26 H 2.160061 2.684528 2.684978 3.356755 0.986964 27 H 4.135100 2.172333 2.538109 4.855154 4.893465 28 H 3.937503 2.165898 3.012568 4.237584 3.501562 29 H 6.802872 8.918549 7.379502 5.458036 7.880354 30 H 6.117995 8.715818 7.101480 5.136730 7.199387 31 H 7.465111 9.568117 8.627669 6.363956 7.076650 32 H 2.713765 5.538265 4.015847 2.086619 3.733535 33 H 3.101000 5.730674 4.442629 2.077947 3.405413 34 H 6.494449 8.132733 6.905205 4.901807 7.082234 35 H 3.912881 5.917606 4.380630 2.586172 5.080597 36 H 7.034934 9.400024 7.964752 5.601088 7.650740 37 H 5.167168 7.861151 6.365859 4.011595 5.854989 38 H 7.712722 9.077818 8.099634 6.164225 7.923003 39 H 9.110453 10.393859 9.629519 7.699990 8.911127 6 7 8 9 10 6 O 0.000000 7 O 2.495379 0.000000 8 O 9.693490 8.924334 0.000000 9 O 8.627084 8.379182 2.625711 0.000000 10 O 7.388254 6.178184 3.183736 3.530651 0.000000 11 O 4.589254 5.051908 7.303821 5.397325 5.303558 12 O 2.608383 2.618023 9.887522 8.698101 7.120860 13 O 9.484817 8.262133 4.357245 4.285088 3.031590 14 O 12.181229 10.213236 7.490650 8.538710 6.109898 15 N 9.545399 8.017067 3.589618 4.781053 2.367558 16 N 10.651577 8.976938 5.649031 6.337708 4.208891 17 C 6.316980 5.677243 4.611582 3.306818 2.418918 18 C 8.765970 7.506022 2.385119 3.609541 1.407993 19 C 7.034589 6.293780 3.152068 2.416310 1.433551 20 C 9.384134 8.467594 1.413415 2.465582 2.391237 21 C 8.449834 7.821223 2.431524 1.427447 2.390241 22 C 9.786889 8.308388 4.401894 4.977080 2.993228 23 C 11.309529 9.424457 6.303812 7.404149 4.942319 24 C 10.174432 8.416779 4.405681 6.009192 3.341156 25 C 11.013744 9.093835 5.668908 7.177371 4.493975 26 H 4.100417 3.596626 8.829140 7.534903 6.006267 27 H 0.972783 2.806122 9.168777 8.176659 7.084072 28 H 3.353139 0.973222 8.973564 8.521730 6.044613 29 H 9.505075 8.987525 0.977176 1.954359 3.576093 30 H 9.364400 9.186983 3.159311 0.969115 4.299029 31 H 10.984926 9.370104 6.349172 6.730367 4.882554 32 H 6.438040 6.203507 4.969634 3.085849 3.358628 33 H 6.944850 6.059876 4.988332 3.889568 2.615854 34 H 9.011913 7.697926 2.344861 4.178259 2.054938 35 H 6.584108 6.081812 3.200603 2.431135 2.069697 36 H 10.350632 9.375202 2.075286 3.079628 3.240882 37 H 8.832697 8.183474 3.309740 2.087553 2.950418 38 H 10.111673 8.372677 4.210593 6.121811 3.464423 39 H 11.621232 9.590283 6.417768 8.116365 5.352813 11 12 13 14 15 11 O 0.000000 12 O 3.954568 0.000000 13 O 6.277651 8.503153 0.000000 14 O 10.056354 10.921242 4.571121 0.000000 15 N 7.291323 8.953547 2.306177 4.063157 0.000000 16 N 8.058396 9.504676 2.285041 2.287552 2.335539 17 C 3.073460 5.734656 3.451482 7.406750 4.264228 18 C 6.560502 8.513817 2.802990 5.537037 1.476702 19 C 4.330798 6.854796 3.290753 7.169304 3.455893 20 C 6.635179 9.216392 2.946964 6.418369 2.561721 21 C 5.257404 8.216681 2.931172 7.154236 3.456684 22 C 7.055479 8.859646 1.223694 3.592503 1.399013 23 C 9.158552 10.218918 3.620830 1.218186 2.848085 24 C 8.401259 9.627925 3.547888 3.577371 1.383103 25 C 9.257523 10.232043 4.070419 2.397171 2.409258 26 H 2.965174 1.947623 6.856799 9.459979 7.637541 27 H 4.664211 3.423333 9.384297 12.200394 9.317134 28 H 5.268799 2.724878 7.905230 9.542135 7.675148 29 H 6.956924 9.803267 4.757078 8.284736 4.360967 30 H 5.816451 9.319957 4.451623 8.793428 5.252274 31 H 8.141701 9.639558 2.471850 2.484051 3.241935 32 H 2.579378 5.919436 4.038553 8.269528 5.137846 33 H 3.610412 5.979106 2.714955 6.587185 3.902081 34 H 7.274093 8.998251 3.845379 5.917908 2.051591 35 H 4.314592 6.809348 4.369005 8.109359 4.263408 36 H 7.358564 10.013994 2.737005 6.012689 2.625561 37 H 5.227804 8.298336 2.342608 6.841691 3.599343 38 H 8.695575 9.829371 4.384214 4.510043 2.081742 39 H 10.173421 10.897253 5.152560 2.705357 3.390852 16 17 18 19 20 16 N 0.000000 17 C 5.291855 0.000000 18 C 3.702440 3.549315 0.000000 19 C 5.061335 1.514966 2.355671 0.000000 20 C 4.409090 3.713366 1.544879 2.427881 0.000000 21 C 4.945851 2.539122 2.439290 1.540340 1.550882 22 C 1.379657 4.130765 2.482406 3.741027 3.101806 23 C 1.414969 6.385537 4.321676 6.028052 5.244541 24 C 2.675295 5.452963 2.473210 4.623783 3.679745 25 C 2.386344 6.387025 3.738385 5.758217 4.854457 26 H 7.934357 4.369724 7.339229 5.692605 7.960657 27 H 10.614444 6.162738 8.421968 6.700501 8.987289 28 H 8.434121 5.629890 7.338016 6.303377 8.396984 29 H 6.325088 4.522437 3.083719 3.138943 1.918436 30 H 6.571380 3.883633 4.244613 3.206145 2.925412 31 H 1.014831 5.561302 4.501488 5.552357 5.034099 32 H 6.083799 1.094641 4.350875 2.146401 4.167439 33 H 4.482370 1.092786 3.570909 2.152653 3.849858 34 H 4.385876 4.386023 1.093920 3.075968 2.147097 35 H 6.068465 2.143950 2.963781 1.097583 2.955593 36 H 4.050069 4.419675 2.200848 3.336525 1.097374 37 H 4.565976 2.591627 2.989793 2.183119 2.181983 38 H 3.757752 5.797073 2.582487 4.786282 3.821945 39 H 3.377529 7.348193 4.599120 6.679974 5.751829 21 22 23 24 25 21 C 0.000000 22 C 3.577660 0.000000 23 C 6.023323 2.519774 0.000000 24 C 4.752431 2.417501 2.430912 0.000000 25 C 5.861391 2.846785 1.456239 1.349363 0.000000 26 H 6.908038 7.323384 8.783373 8.441989 8.985162 27 H 8.097788 9.669265 11.264184 9.943621 10.869597 28 H 7.814065 7.889178 8.827854 8.014317 8.571788 29 H 2.301922 5.017192 7.101789 5.293338 6.554787 30 H 1.964422 5.265620 7.709908 6.520418 7.611225 31 H 5.366060 2.029669 2.073530 3.690036 3.307746 32 H 2.730490 4.906375 7.268982 6.397190 7.341005 33 H 2.850481 3.458617 5.647778 5.102127 5.858265 34 H 3.251999 3.338766 4.710692 2.456635 3.805863 35 H 2.162526 4.748262 6.943148 5.296438 6.516094 36 H 2.215986 2.886505 4.911850 3.703044 4.690211 37 H 1.090814 3.287030 5.800236 4.973833 5.905353 38 H 5.006054 3.358973 3.433802 1.085197 2.131549 39 H 6.837907 3.928909 2.188079 2.126667 1.082168 26 27 28 29 30 26 H 0.000000 27 H 4.662453 0.000000 28 H 3.376842 3.743374 0.000000 29 H 8.775527 8.949433 9.118061 0.000000 30 H 8.055376 8.948663 9.306725 2.478089 0.000000 31 H 7.957089 11.015603 8.791715 6.941595 6.857886 32 H 4.559844 6.276946 6.255636 4.674966 3.503284 33 H 4.377700 6.906038 5.841105 5.037722 4.317115 34 H 8.002761 8.590474 7.575908 3.175284 4.879568 35 H 5.914919 6.121621 6.253426 3.006744 3.358817 36 H 8.629990 9.996557 9.236651 2.584303 3.225336 37 H 6.798560 8.583764 8.092729 3.222786 2.181751 38 H 8.815592 9.798578 8.048895 5.135181 6.723582 39 H 9.755720 11.470180 9.046706 7.343180 8.580390 31 32 33 34 35 31 H 0.000000 32 H 6.251838 0.000000 33 H 4.630518 1.794837 0.000000 34 H 5.284756 5.192695 4.536641 0.000000 35 H 6.613382 2.520046 3.050958 3.369457 0.000000 36 H 4.594838 4.814551 4.338907 2.809150 3.987999 37 H 4.795759 2.659222 2.545810 3.965317 3.019389 38 H 4.771973 6.745269 5.634069 2.091696 5.255772 39 H 4.221532 8.330996 6.857061 4.466321 7.361256 36 37 38 39 36 H 0.000000 37 H 2.385542 0.000000 38 H 4.021165 5.437906 0.000000 39 H 5.606682 6.946104 2.489128 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.796376 0.318162 -0.953750 2 15 0 -4.905847 -0.960331 0.617589 3 8 0 -3.763855 0.177644 0.382750 4 8 0 -1.381736 0.403207 -0.223834 5 8 0 -2.797170 -1.161010 -1.574949 6 8 0 -6.049006 -0.147162 1.368379 7 8 0 -4.315939 -1.893447 1.785376 8 8 0 3.088332 3.083410 1.558648 9 8 0 1.405311 3.862295 -0.300152 10 8 0 1.291696 0.540976 0.892086 11 8 0 -3.168828 1.441221 -1.832068 12 8 0 -5.309116 -1.657453 -0.625422 13 8 0 2.956245 0.085241 -1.600326 14 8 0 5.426844 -3.658422 -0.719267 15 7 0 3.463544 -0.356945 0.605478 16 7 0 4.182787 -1.777507 -1.103158 17 6 0 -0.271309 1.070883 -0.876353 18 6 0 2.663422 0.781923 1.098867 19 6 0 0.657747 1.617069 0.188380 20 6 0 3.004516 2.160724 0.491237 21 6 0 1.781079 2.489081 -0.403537 22 6 0 3.489995 -0.633107 -0.765752 23 6 0 4.850582 -2.691285 -0.253925 24 6 0 4.068621 -1.211541 1.509092 25 6 0 4.745586 -2.322494 1.150924 26 1 0 -3.720313 -1.470643 -1.736297 27 1 0 -5.709413 0.534994 1.973066 28 1 0 -3.815575 -2.647531 1.427391 29 1 0 2.569772 3.859498 1.269415 30 1 0 1.805715 4.348516 -1.036664 31 1 0 4.211956 -1.985387 -2.096041 32 1 0 -0.652839 1.894099 -1.488717 33 1 0 0.255655 0.346228 -1.501945 34 1 0 2.873699 0.830198 2.171300 35 1 0 0.078048 2.217466 0.901234 36 1 0 3.943559 2.132810 -0.075903 37 1 0 1.986866 2.211704 -1.438230 38 1 0 3.964306 -0.914549 2.547633 39 1 0 5.213953 -2.963238 1.886564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2894183 0.0862304 0.0757242 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2775.0934654017 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44931988 A.U. after 11 cycles Convg = 0.7270D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001375027 RMS 0.000369047 Step number 25 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 2.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00262 0.00302 0.00513 0.00727 Eigenvalues --- 0.01133 0.01387 0.02020 0.02431 0.02470 Eigenvalues --- 0.02597 0.02614 0.02665 0.02753 0.02791 Eigenvalues --- 0.02821 0.02900 0.03385 0.03688 0.04170 Eigenvalues --- 0.04542 0.05155 0.05279 0.05359 0.05411 Eigenvalues --- 0.05477 0.05507 0.05601 0.05746 0.05796 Eigenvalues --- 0.06090 0.06511 0.06615 0.07505 0.07753 Eigenvalues --- 0.08616 0.10944 0.11661 0.13541 0.13836 Eigenvalues --- 0.14565 0.14684 0.14901 0.15173 0.15714 Eigenvalues --- 0.15929 0.15966 0.16001 0.16022 0.16201 Eigenvalues --- 0.16348 0.16395 0.16956 0.17562 0.18204 Eigenvalues --- 0.18897 0.19854 0.21373 0.21607 0.21695 Eigenvalues --- 0.22026 0.22184 0.22412 0.23015 0.23714 Eigenvalues --- 0.24183 0.24638 0.25020 0.25538 0.27233 Eigenvalues --- 0.27863 0.28076 0.28486 0.30383 0.33637 Eigenvalues --- 0.33937 0.34263 0.34307 0.34618 0.34857 Eigenvalues --- 0.37283 0.38408 0.39700 0.41586 0.44298 Eigenvalues --- 0.47530 0.48550 0.49366 0.50348 0.51259 Eigenvalues --- 0.51800 0.51965 0.53520 0.55932 0.58383 Eigenvalues --- 0.61032 0.61281 0.63360 0.66100 0.76989 Eigenvalues --- 0.77116 0.81049 0.90959 0.92281 0.93929 Eigenvalues --- 0.95134 0.95973 0.98739 0.99975 1.00566 Eigenvalues --- 1.043501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.383 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.23694 0.26288 -0.70230 0.20248 Cosine: 0.689 > 0.500 Length: 1.235 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03680194 RMS(Int)= 0.00077840 Iteration 2 RMS(Cart)= 0.00146155 RMS(Int)= 0.00004731 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00004729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004729 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12919 0.00006 0.00432 0.00316 0.00748 3.13667 R2 3.01245 0.00044 0.00131 0.00086 0.00218 3.01462 R3 3.03172 -0.00039 -0.00034 -0.00191 -0.00225 3.02948 R4 2.78465 -0.00022 0.00096 0.00016 0.00112 2.78578 R5 3.07874 -0.00138 -0.00197 -0.00321 -0.00519 3.07355 R6 3.00683 0.00086 -0.00092 -0.00051 -0.00144 3.00539 R7 3.03678 0.00063 0.00034 -0.00010 0.00024 3.03702 R8 2.79889 -0.00071 0.00181 0.00074 0.00255 2.80144 R9 2.74148 -0.00055 0.00059 -0.00059 0.00000 2.74149 R10 1.86509 -0.00104 0.00438 0.00140 0.00577 1.87087 R11 1.83829 -0.00070 0.00151 -0.00029 0.00122 1.83952 R12 1.83912 -0.00077 0.00131 -0.00040 0.00091 1.84003 R13 2.67097 0.00074 0.00222 0.00281 0.00504 2.67600 R14 1.84660 0.00029 0.00049 0.00102 0.00151 1.84811 R15 2.69748 0.00046 -0.00225 0.00045 -0.00180 2.69568 R16 1.83136 0.00017 0.00056 0.00089 0.00144 1.83281 R17 2.66072 0.00125 -0.00275 0.00141 -0.00131 2.65941 R18 2.70902 -0.00067 0.00380 -0.00006 0.00379 2.71281 R19 2.31245 0.00055 -0.00066 0.00049 -0.00018 2.31227 R20 2.30204 0.00035 -0.00044 0.00028 -0.00016 2.30187 R21 2.79056 -0.00115 0.00103 -0.00071 0.00032 2.79088 R22 2.64375 -0.00073 0.00059 -0.00108 -0.00048 2.64327 R23 2.61368 -0.00040 0.00038 -0.00046 -0.00007 2.61361 R24 2.60717 -0.00062 0.00174 -0.00032 0.00141 2.60859 R25 2.67390 -0.00031 0.00071 -0.00020 0.00050 2.67441 R26 1.91775 -0.00044 0.00075 -0.00034 0.00041 1.91816 R27 2.86287 -0.00030 0.00045 -0.00069 -0.00024 2.86263 R28 2.06857 -0.00009 0.00040 -0.00021 0.00020 2.06877 R29 2.06507 0.00034 -0.00076 0.00074 -0.00002 2.06505 R30 2.91940 -0.00012 -0.00151 -0.00003 -0.00157 2.91783 R31 2.06721 -0.00000 0.00028 -0.00014 0.00014 2.06734 R32 2.91082 -0.00054 0.00128 -0.00177 -0.00049 2.91033 R33 2.07413 0.00027 -0.00085 0.00040 -0.00046 2.07368 R34 2.93074 -0.00029 -0.00107 -0.00011 -0.00124 2.92951 R35 2.07374 -0.00025 -0.00101 -0.00057 -0.00157 2.07216 R36 2.06134 -0.00025 0.00200 -0.00048 0.00153 2.06287 R37 2.75189 -0.00079 0.00249 -0.00052 0.00197 2.75386 R38 2.54993 0.00016 -0.00026 0.00024 -0.00001 2.54991 R39 2.05073 -0.00041 0.00093 -0.00037 0.00055 2.05128 R40 2.04500 -0.00037 0.00069 -0.00038 0.00031 2.04531 A1 1.72485 0.00042 -0.00297 0.00004 -0.00293 1.72192 A2 1.80698 0.00019 -0.00005 -0.00099 -0.00103 1.80595 A3 1.98022 -0.00048 0.00000 -0.00142 -0.00144 1.97878 A4 1.79971 -0.00066 0.00252 0.00048 0.00299 1.80270 A5 2.04492 -0.00008 -0.00167 -0.00169 -0.00338 2.04154 A6 2.06209 0.00059 0.00170 0.00321 0.00491 2.06699 A7 1.78713 0.00023 0.00349 0.00477 0.00828 1.79540 A8 1.82660 -0.00061 0.00205 -0.00007 0.00200 1.82860 A9 1.98083 0.00068 -0.00361 -0.00025 -0.00386 1.97697 A10 1.79014 0.00019 -0.00424 -0.00354 -0.00778 1.78237 A11 2.02743 -0.00089 0.00121 -0.00298 -0.00176 2.02567 A12 2.02252 0.00036 0.00138 0.00232 0.00369 2.02621 A13 2.19587 0.00105 0.01007 0.00532 0.01540 2.21126 A14 2.09192 -0.00031 0.00290 0.00134 0.00424 2.09616 A15 1.93159 0.00034 0.00074 0.00099 0.00173 1.93332 A16 1.98327 -0.00002 0.00014 0.00046 0.00060 1.98387 A17 1.95125 -0.00019 0.00303 0.00119 0.00422 1.95548 A18 1.83741 0.00072 -0.00406 0.00356 -0.00050 1.83691 A19 1.89531 -0.00034 0.00064 -0.00119 -0.00055 1.89476 A20 1.95462 -0.00071 0.00058 -0.00198 -0.00095 1.95367 A21 2.08284 -0.00055 0.00124 0.00006 0.00120 2.08404 A22 2.08895 0.00041 -0.00043 0.00016 -0.00038 2.08858 A23 2.10611 0.00014 0.00043 0.00024 0.00058 2.10668 A24 2.24706 -0.00012 0.00077 -0.00033 0.00042 2.24748 A25 2.00823 0.00011 -0.00123 0.00023 -0.00099 2.00724 A26 2.02790 0.00001 0.00045 0.00011 0.00057 2.02847 A27 1.89569 0.00037 -0.00156 0.00113 -0.00043 1.89526 A28 1.90811 -0.00010 0.00044 0.00005 0.00050 1.90860 A29 1.89801 -0.00002 -0.00090 0.00011 -0.00078 1.89722 A30 1.91323 -0.00008 0.00126 -0.00005 0.00121 1.91444 A31 1.92377 -0.00025 0.00200 -0.00102 0.00097 1.92475 A32 1.92466 0.00009 -0.00127 -0.00019 -0.00147 1.92319 A33 1.92498 -0.00081 0.00110 -0.00447 -0.00343 1.92155 A34 1.88606 0.00021 0.00112 0.00061 0.00189 1.88795 A35 1.91644 0.00018 0.00036 0.00187 0.00217 1.91861 A36 2.02336 0.00052 -0.00055 0.00305 0.00244 2.02579 A37 1.83116 0.00026 -0.00083 0.00096 0.00016 1.83132 A38 1.87944 -0.00035 -0.00127 -0.00191 -0.00320 1.87624 A39 1.92363 -0.00044 0.00008 -0.00290 -0.00288 1.92076 A40 1.86616 0.00046 -0.00137 0.00079 -0.00039 1.86577 A41 1.90219 0.00026 -0.00403 0.00330 -0.00077 1.90142 A42 1.96195 -0.00033 0.00271 -0.00257 0.00001 1.96197 A43 1.90686 0.00021 -0.00003 0.00099 0.00097 1.90784 A44 1.90189 -0.00014 0.00247 0.00059 0.00304 1.90493 A45 1.87411 0.00028 -0.00001 0.00236 0.00233 1.87644 A46 1.92226 0.00000 -0.00160 0.00061 -0.00100 1.92126 A47 1.93495 0.00001 -0.00034 0.00030 -0.00004 1.93492 A48 1.81493 -0.00030 0.00114 -0.00157 -0.00034 1.81459 A49 1.94927 0.00011 0.00207 -0.00072 0.00132 1.95059 A50 1.96304 -0.00009 -0.00114 -0.00091 -0.00211 1.96093 A51 1.90159 -0.00024 -0.00033 -0.00416 -0.00455 1.89705 A52 1.94933 -0.00007 -0.00049 0.00086 0.00034 1.94967 A53 1.94227 0.00010 -0.00045 -0.00009 -0.00051 1.94176 A54 1.80671 0.00021 0.00207 -0.00029 0.00193 1.80864 A55 1.93706 0.00007 -0.00157 0.00234 0.00073 1.93779 A56 1.92261 -0.00006 0.00087 0.00131 0.00214 1.92475 A57 2.14640 -0.00004 -0.00030 0.00028 -0.00004 2.14636 A58 2.14024 -0.00007 0.00104 -0.00049 0.00054 2.14078 A59 1.99647 0.00011 -0.00064 0.00021 -0.00045 1.99602 A60 2.10215 -0.00008 0.00052 0.00002 0.00055 2.10269 A61 2.21891 -0.00010 0.00030 -0.00030 0.00001 2.21892 A62 1.96213 0.00018 -0.00082 0.00028 -0.00056 1.96157 A63 2.15889 -0.00022 0.00057 -0.00015 0.00043 2.15933 A64 1.99773 0.00017 -0.00012 0.00057 0.00044 1.99817 A65 2.12653 0.00004 -0.00045 -0.00042 -0.00088 2.12566 A66 2.09525 -0.00009 -0.00003 -0.00025 -0.00029 2.09497 A67 2.06535 0.00014 -0.00066 0.00042 -0.00024 2.06511 A68 2.12254 -0.00005 0.00069 -0.00016 0.00053 2.12307 D1 -2.25023 0.00003 -0.01126 -0.02356 -0.03482 -2.28504 D2 -0.40233 -0.00049 -0.00949 -0.02327 -0.03276 -0.43509 D3 1.85439 0.00009 -0.00736 -0.02087 -0.02823 1.82616 D4 -2.69489 0.00053 -0.00163 0.01168 0.01003 -2.68486 D5 1.73441 0.00036 -0.00132 0.01260 0.01128 1.74569 D6 -0.56257 0.00020 -0.00460 0.00910 0.00452 -0.55805 D7 0.95723 -0.00046 -0.02982 -0.03532 -0.06514 0.89209 D8 2.74793 -0.00015 -0.03225 -0.03543 -0.06769 2.68024 D9 -1.24851 -0.00040 -0.03096 -0.03482 -0.06577 -1.31428 D10 -2.49394 0.00086 0.03637 0.04905 0.08543 -2.40850 D11 1.92657 0.00077 0.03913 0.05127 0.09038 2.01695 D12 -0.29482 0.00031 0.03821 0.04853 0.08674 -0.20808 D13 -0.61476 0.00051 0.00729 0.01331 0.02063 -0.59413 D14 1.27587 -0.00001 0.00931 0.01362 0.02290 1.29877 D15 -2.78322 0.00001 0.00855 0.01187 0.02042 -2.76280 D16 -1.60849 -0.00004 0.02901 0.03941 0.06840 -1.54009 D17 2.81425 -0.00016 0.02602 0.03548 0.06150 2.87575 D18 0.58704 0.00061 0.02686 0.04058 0.06745 0.65448 D19 2.65456 0.00019 -0.01450 -0.01158 -0.02608 2.62848 D20 0.56753 0.00013 -0.01536 -0.01223 -0.02758 0.53995 D21 -1.53476 0.00009 -0.01353 -0.01209 -0.02562 -1.56038 D22 -2.32355 0.00011 0.01592 0.02363 0.03950 -2.28405 D23 -0.35806 -0.00009 0.01646 0.02333 0.03984 -0.31822 D24 1.82594 -0.00021 0.01357 0.02281 0.03638 1.86232 D25 -2.61245 -0.00002 -0.01918 -0.03691 -0.05604 -2.66849 D26 1.68565 -0.00009 -0.02123 -0.03460 -0.05589 1.62976 D27 -0.47102 -0.00003 -0.02169 -0.03687 -0.05855 -0.52957 D28 -2.21837 -0.00040 0.00052 0.00234 0.00285 -2.21552 D29 0.00972 -0.00015 0.00140 0.00355 0.00491 0.01464 D30 2.05519 -0.00035 0.00071 0.00265 0.00337 2.05856 D31 2.38539 -0.00006 -0.00500 -0.00400 -0.00897 2.37642 D32 0.24805 0.00031 -0.00750 0.00036 -0.00703 0.24102 D33 -1.80529 0.00010 -0.00751 -0.00250 -0.01000 -1.81529 D34 1.15636 0.00001 0.00652 0.00068 0.00727 1.16363 D35 -0.99368 -0.00000 0.00454 0.00122 0.00570 -0.98798 D36 -3.06409 -0.00004 0.00701 0.00119 0.00820 -3.05589 D37 -1.87575 0.00003 -0.00426 -0.00410 -0.00830 -1.88405 D38 2.25740 0.00002 -0.00624 -0.00357 -0.00987 2.24753 D39 0.18699 -0.00002 -0.00377 -0.00360 -0.00737 0.17962 D40 0.09601 -0.00011 -0.00758 -0.00451 -0.01211 0.08391 D41 -3.05809 -0.00010 -0.00212 -0.00500 -0.00715 -3.06524 D42 3.12702 -0.00012 0.00323 0.00032 0.00357 3.13059 D43 -0.02708 -0.00011 0.00870 -0.00017 0.00852 -0.01856 D44 3.06578 -0.00000 0.00592 0.00506 0.01095 3.07673 D45 -0.08370 -0.00000 0.00602 0.00443 0.01043 -0.07328 D46 0.03516 0.00007 -0.00508 0.00022 -0.00487 0.03029 D47 -3.11432 0.00006 -0.00498 -0.00041 -0.00539 -3.11971 D48 3.13480 0.00010 -0.00183 -0.00003 -0.00186 3.13293 D49 0.00566 0.00009 -0.00725 0.00046 -0.00679 -0.00113 D50 -0.00792 0.00007 -0.00328 -0.00016 -0.00343 -0.01135 D51 -3.13705 0.00007 -0.00870 0.00033 -0.00836 3.13777 D52 -3.13419 -0.00007 0.00028 -0.00058 -0.00029 -3.13449 D53 0.00908 -0.00002 0.00151 -0.00068 0.00084 0.00992 D54 0.00853 -0.00005 0.00174 -0.00045 0.00129 0.00982 D55 -3.13138 0.00000 0.00297 -0.00055 0.00242 -3.12896 D56 1.18082 0.00006 -0.01070 0.00799 -0.00278 1.17803 D57 -3.02245 0.00013 -0.01062 0.00535 -0.00521 -3.02767 D58 -0.90886 -0.00013 -0.00578 0.00509 -0.00068 -0.90954 D59 -3.01854 0.00011 -0.01036 0.00870 -0.00173 -3.02027 D60 -0.93863 0.00018 -0.01028 0.00606 -0.00416 -0.94279 D61 1.17497 -0.00008 -0.00544 0.00580 0.00037 1.17534 D62 -0.89694 0.00001 -0.00985 0.00777 -0.00214 -0.89908 D63 1.18298 0.00007 -0.00976 0.00513 -0.00457 1.17841 D64 -2.98661 -0.00018 -0.00492 0.00487 -0.00004 -2.98665 D65 1.77927 -0.00002 0.00348 -0.00463 -0.00115 1.77812 D66 -0.25799 -0.00000 0.00477 -0.00560 -0.00087 -0.25885 D67 -2.37915 0.00024 0.00433 -0.00315 0.00117 -2.37798 D68 -2.33363 -0.00055 0.00544 -0.00785 -0.00240 -2.33603 D69 1.91230 -0.00053 0.00672 -0.00882 -0.00212 1.91018 D70 -0.20886 -0.00029 0.00629 -0.00637 -0.00008 -0.20894 D71 -0.28993 -0.00016 0.00314 -0.00613 -0.00300 -0.29293 D72 -2.32719 -0.00014 0.00442 -0.00710 -0.00271 -2.32990 D73 1.83484 0.00011 0.00399 -0.00465 -0.00068 1.83416 D74 -2.47021 -0.00039 0.00964 -0.00311 0.00651 -2.46370 D75 -0.39370 -0.00048 0.01002 -0.00421 0.00580 -0.38790 D76 1.66843 -0.00040 0.01147 -0.00172 0.00975 1.67818 D77 1.69978 0.00005 0.00881 0.00150 0.01032 1.71010 D78 -2.50690 -0.00004 0.00918 0.00041 0.00961 -2.49729 D79 -0.44477 0.00004 0.01063 0.00290 0.01356 -0.43120 D80 -0.41666 0.00009 0.00544 0.00152 0.00697 -0.40969 D81 1.65984 0.00001 0.00582 0.00043 0.00627 1.66611 D82 -2.56121 0.00008 0.00727 0.00292 0.01022 -2.55099 D83 0.42632 -0.00017 -0.00771 -0.00126 -0.00896 0.41736 D84 -1.61697 0.00003 -0.00827 0.00339 -0.00487 -1.62184 D85 2.59407 -0.00014 -0.00799 0.00019 -0.00781 2.58625 D86 2.42968 -0.00001 -0.00783 0.00091 -0.00689 2.42279 D87 0.38639 0.00019 -0.00839 0.00556 -0.00280 0.38359 D88 -1.68576 0.00003 -0.00811 0.00237 -0.00574 -1.69150 D89 -1.74154 -0.00012 -0.00521 -0.00144 -0.00664 -1.74819 D90 2.49835 0.00008 -0.00578 0.00321 -0.00256 2.49580 D91 0.42620 -0.00009 -0.00549 0.00001 -0.00550 0.42071 D92 3.14053 0.00002 0.00427 0.00054 0.00481 -3.13784 D93 -0.00970 0.00006 0.00299 0.00166 0.00465 -0.00505 D94 -0.00288 -0.00003 0.00293 0.00065 0.00359 0.00071 D95 3.13007 0.00001 0.00166 0.00177 0.00343 3.13350 D96 -0.01858 0.00001 -0.00119 -0.00048 -0.00168 -0.02027 D97 3.13194 -0.00003 0.00013 -0.00164 -0.00151 3.13043 D98 3.13146 0.00001 -0.00130 0.00019 -0.00113 3.13033 D99 -0.00120 -0.00003 0.00001 -0.00097 -0.00096 -0.00216 Item Value Threshold Converged? Maximum Force 0.001375 0.002500 YES RMS Force 0.000369 0.001667 YES Maximum Displacement 0.219103 0.010000 NO RMS Displacement 0.036975 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.937169 0.000000 3 O 1.659854 1.626454 0.000000 4 O 1.595271 3.889788 2.469267 0.000000 5 O 1.603130 3.078239 2.562242 2.508083 0.000000 6 O 4.009735 1.590385 2.515334 4.976324 4.503549 7 O 3.891068 1.607120 2.561458 4.304602 3.864611 8 O 6.971166 9.009401 7.522309 5.514366 7.922956 9 O 5.529681 7.985142 6.369790 4.443419 6.678753 10 O 4.489357 6.393191 5.076494 2.896287 5.089934 11 O 1.474169 3.843209 2.621059 2.617494 2.644512 12 O 3.216374 1.482459 2.597749 4.448535 2.728999 13 O 5.786153 8.252185 6.990483 4.541832 5.898662 14 O 9.141980 10.804677 10.011500 7.930682 8.667349 15 N 6.479285 8.404694 7.228252 4.958229 6.694397 16 N 7.288127 9.317242 8.304829 6.024543 7.045839 17 C 2.640244 5.293820 3.818867 1.450732 3.454579 18 C 5.848306 7.792170 6.476947 4.266890 6.402268 19 C 3.859071 6.150552 4.640025 2.408442 4.783686 20 C 6.253593 8.510490 7.039060 4.776812 7.014157 21 C 5.094698 7.597718 6.047943 3.792705 5.985543 22 C 6.357005 8.537646 7.372962 4.993212 6.379713 23 C 8.251427 9.984795 9.092027 6.946445 7.939857 24 C 7.451677 9.045321 8.017091 5.933488 7.552154 25 C 8.268210 9.796560 8.891399 6.838003 8.135722 26 H 2.162374 2.667853 2.658271 3.350761 0.990020 27 H 4.113467 2.172514 2.541200 4.871724 4.895082 28 H 3.982239 2.169191 2.983203 4.270027 3.617562 29 H 6.776857 8.883710 7.337194 5.439642 7.872029 30 H 6.150739 8.739724 7.121600 5.165585 7.243059 31 H 7.461602 9.598011 8.613810 6.343059 7.094092 32 H 2.712417 5.546733 4.017798 2.087054 3.732698 33 H 3.116521 5.765796 4.451474 2.077375 3.433027 34 H 6.494577 8.143341 6.888715 4.902139 7.105042 35 H 3.900068 5.904307 4.357420 2.586674 5.082623 36 H 7.030863 9.407371 7.949166 5.594140 7.665841 37 H 5.168080 7.873526 6.359748 4.009477 5.871606 38 H 7.712894 9.097366 8.081942 6.158943 7.948908 39 H 9.119355 10.434673 9.622398 7.696495 8.948270 6 7 8 9 10 6 O 0.000000 7 O 2.487095 0.000000 8 O 9.692624 8.964678 0.000000 9 O 8.592379 8.405134 2.622391 0.000000 10 O 7.404521 6.245723 3.187238 3.526200 0.000000 11 O 4.533898 5.081408 7.290698 5.379440 5.294570 12 O 2.607431 2.622278 9.879362 8.689338 7.110126 13 O 9.489061 8.356552 4.363227 4.288281 3.031238 14 O 12.233982 10.346107 7.492041 8.539196 6.113540 15 N 9.566858 8.101256 3.595240 4.779196 2.364307 16 N 10.683411 9.094730 5.652468 6.339131 4.211128 17 C 6.317868 5.751317 4.615559 3.307912 2.418010 18 C 8.782286 7.573869 2.388566 3.605000 1.407301 19 C 7.030328 6.347593 3.157327 2.411418 1.435557 20 C 9.384099 8.525272 1.416080 2.464544 2.391633 21 C 8.437361 7.876066 2.432260 1.426495 2.391261 22 C 9.807104 8.410356 4.406110 4.977606 2.993960 23 C 11.357562 9.548994 6.305330 7.403942 4.945947 24 C 10.215586 8.510667 4.406402 6.005002 3.341515 25 C 11.067342 9.207333 5.667899 7.174065 4.497065 26 H 4.059914 3.632549 8.838187 7.546505 6.009551 27 H 0.973431 2.808399 9.167074 8.128779 7.106327 28 H 3.355657 0.973701 8.964284 8.516444 6.060464 29 H 9.460042 8.984756 0.977978 1.944936 3.556771 30 H 9.356814 9.243295 3.115990 0.969880 4.297006 31 H 11.009668 9.490240 6.353610 6.733220 4.883580 32 H 6.418094 6.261040 4.977302 3.092891 3.359368 33 H 6.961119 6.162954 4.987925 3.890458 2.615494 34 H 9.037566 7.758299 2.345296 4.171902 2.055926 35 H 6.566047 6.103787 3.212484 2.426293 2.070696 36 H 10.349094 9.440875 2.076937 3.079576 3.240643 37 H 8.820661 8.255443 3.311033 2.086988 2.956885 38 H 10.155855 8.453454 4.210288 6.116067 3.464484 39 H 11.687316 9.707950 6.414717 8.111960 5.357271 11 12 13 14 15 11 O 0.000000 12 O 3.971986 0.000000 13 O 6.273485 8.498581 0.000000 14 O 10.066189 10.927556 4.572574 0.000000 15 N 7.281991 8.939899 2.305841 4.063805 0.000000 16 N 8.062387 9.505482 2.285961 2.288073 2.335612 17 C 3.074506 5.738148 3.434397 7.398337 4.251825 18 C 6.549966 8.502718 2.803679 5.538420 1.476869 19 C 4.316423 6.846317 3.286643 7.171027 3.453177 20 C 6.624174 9.209019 2.950150 6.417298 2.563097 21 C 5.247235 8.213653 2.932709 7.155013 3.455833 22 C 7.053474 8.855592 1.223601 3.593775 1.398756 23 C 9.165339 10.222316 3.621991 1.218100 2.848785 24 C 8.397338 9.619496 3.547845 3.577963 1.383065 25 C 9.261151 10.232161 4.071250 2.398054 2.409498 26 H 2.997194 1.914568 6.877668 9.486288 7.642523 27 H 4.584313 3.421181 9.387853 12.263508 9.346869 28 H 5.305035 2.751140 7.973347 9.643547 7.711891 29 H 6.918591 9.766370 4.761763 8.286595 4.359723 30 H 5.845642 9.352331 4.461295 8.787572 5.239698 31 H 8.145838 9.640199 2.472248 2.485448 3.241825 32 H 2.574572 5.921908 4.022892 8.260705 5.128285 33 H 3.628952 5.996397 2.692089 6.575295 3.885258 34 H 7.263848 8.986811 3.845793 5.918078 2.051905 35 H 4.285890 6.788486 4.366177 8.112597 4.263871 36 H 7.347724 10.007356 2.740844 6.010815 2.628996 37 H 5.222791 8.302845 2.349235 6.847826 3.603854 38 H 8.689286 9.818001 4.384499 4.510628 2.082231 39 H 10.180048 10.901291 5.153571 2.706193 3.391354 16 17 18 19 20 16 N 0.000000 17 C 5.280177 0.000000 18 C 3.703645 3.544368 0.000000 19 C 5.061089 1.514841 2.356013 0.000000 20 C 4.409469 3.710716 1.544047 2.429004 0.000000 21 C 4.946841 2.538816 2.437799 1.540082 1.550228 22 C 1.380405 4.117508 2.483199 3.739154 3.102628 23 C 1.415236 6.377420 4.323116 6.029808 5.243317 24 C 2.675375 5.445836 2.473055 4.624333 3.677092 25 C 2.386985 6.381480 3.738773 5.760459 4.851012 26 H 7.958063 4.387160 7.344616 5.698682 7.973016 27 H 10.652265 6.158838 8.444372 6.694029 8.986201 28 H 8.521717 5.675097 7.353966 6.316127 8.410495 29 H 6.328135 4.507433 3.073633 3.120477 1.920973 30 H 6.570558 3.913570 4.226490 3.213899 2.899242 31 H 1.015049 5.546367 4.502432 5.550340 5.035501 32 H 6.072483 1.094745 4.348679 2.147249 4.168341 33 H 4.466346 1.092777 3.562855 2.153238 3.843173 34 H 4.386191 4.385553 1.093991 3.079084 2.144022 35 H 6.069574 2.144372 2.967874 1.097342 2.961896 36 H 4.050152 4.412264 2.200421 3.335046 1.096542 37 H 4.572195 2.589117 2.993181 2.184023 2.183562 38 H 3.758159 5.792776 2.582246 4.787789 3.818805 39 H 3.378280 7.345536 4.599627 6.683790 5.747136 21 22 23 24 25 21 C 0.000000 22 C 3.577896 0.000000 23 C 6.023778 2.520939 0.000000 24 C 4.750606 2.417642 2.431615 0.000000 25 C 5.860228 2.847707 1.457279 1.349356 0.000000 26 H 6.925603 7.341940 8.806459 8.449296 9.001482 27 H 8.078204 9.693645 11.322334 9.997721 10.936629 28 H 7.834357 7.957050 8.916059 8.054301 8.636907 29 H 2.294525 5.018944 7.102450 5.287816 6.550450 30 H 1.963768 5.263809 7.701822 6.500412 7.593693 31 H 5.367349 2.029889 2.074296 3.690297 3.308944 32 H 2.733175 4.894537 7.260941 6.391718 7.336071 33 H 2.848851 3.440403 5.635779 5.090949 5.848901 34 H 3.249994 3.339047 4.711025 2.455837 3.804948 35 H 2.164364 4.748195 6.946752 5.300257 6.520994 36 H 2.213275 2.887457 4.909711 3.700722 4.685843 37 H 1.091622 3.292516 5.806039 4.977434 5.909789 38 H 5.003876 3.359472 3.434591 1.085489 2.131276 39 H 6.836435 3.930010 2.188998 2.127108 1.082334 26 27 28 29 30 26 H 0.000000 27 H 4.621541 0.000000 28 H 3.436244 3.743126 0.000000 29 H 8.759651 8.898453 9.071606 0.000000 30 H 8.112654 8.922032 9.336836 2.439020 0.000000 31 H 7.983064 11.044144 8.890173 6.947198 6.864009 32 H 4.576672 6.245793 6.293648 4.666787 3.548261 33 H 4.415991 6.917980 5.922405 5.023504 4.345656 34 H 8.004689 8.626056 7.575651 3.160976 4.852019 35 H 5.904295 6.101135 6.230188 2.987689 3.364366 36 H 8.645792 9.993115 9.262244 2.599064 3.196205 37 H 6.827655 8.562386 8.139277 3.221615 2.192448 38 H 8.817284 9.858391 8.067242 5.126088 6.697551 39 H 9.773515 11.552329 9.112198 7.336704 8.558824 31 32 33 34 35 31 H 0.000000 32 H 6.236700 0.000000 33 H 4.611328 1.793997 0.000000 34 H 5.285045 5.194751 4.532301 0.000000 35 H 6.612111 2.521815 3.051647 3.377791 0.000000 36 H 4.596628 4.810107 4.326586 2.806296 3.991811 37 H 4.801932 2.655461 2.543916 3.967485 3.019801 38 H 4.772535 6.742903 5.625856 2.090763 5.261238 39 H 4.222961 8.328583 6.850704 4.465346 7.368047 36 37 38 39 36 H 0.000000 37 H 2.383932 0.000000 38 H 4.018638 5.440968 0.000000 39 H 5.600397 6.950204 2.489038 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.787882 0.293013 -0.966846 2 15 0 -4.919821 -0.950914 0.625149 3 8 0 -3.743811 0.146032 0.382121 4 8 0 -1.366456 0.369641 -0.246733 5 8 0 -2.802504 -1.180836 -1.597386 6 8 0 -6.074732 -0.088929 1.297821 7 8 0 -4.401188 -1.841215 1.858526 8 8 0 3.076986 3.093367 1.554760 9 8 0 1.389564 3.854637 -0.302661 10 8 0 1.291957 0.537831 0.890384 11 8 0 -3.162934 1.428780 -1.828555 12 8 0 -5.291970 -1.692550 -0.603332 13 8 0 2.959690 0.080642 -1.599203 14 8 0 5.459950 -3.641354 -0.702606 15 7 0 3.463599 -0.353530 0.608618 16 7 0 4.200481 -1.771753 -1.094535 17 6 0 -0.259035 1.048245 -0.893061 18 6 0 2.661575 0.786002 1.097872 19 6 0 0.654931 1.608536 0.177212 20 6 0 2.998872 2.164243 0.488969 21 6 0 1.776796 2.485830 -0.408984 22 6 0 3.498306 -0.630764 -0.761949 23 6 0 4.876448 -2.676541 -0.241705 24 6 0 4.078178 -1.197608 1.515643 25 6 0 4.768223 -2.302086 1.162479 26 1 0 -3.730520 -1.511207 -1.696289 27 1 0 -5.745629 0.624426 1.872610 28 1 0 -3.854528 -2.591035 1.563522 29 1 0 2.525577 3.851452 1.276023 30 1 0 1.829997 4.355671 -1.006685 31 1 0 4.228954 -1.984138 -2.086707 32 1 0 -0.645205 1.864140 -1.512460 33 1 0 0.280334 0.327324 -1.512347 34 1 0 2.872617 0.839449 2.169983 35 1 0 0.063660 2.204871 0.883571 36 1 0 3.937543 2.139755 -0.077334 37 1 0 1.986353 2.213187 -1.445030 38 1 0 3.970686 -0.897943 2.553397 39 1 0 5.244972 -2.933971 1.900638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904504 0.0857875 0.0755156 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2773.2541990612 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44952882 A.U. after 11 cycles Convg = 0.7865D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002216072 RMS 0.000506456 Step number 26 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 2.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00131 0.00262 0.00280 0.00481 0.00549 Eigenvalues --- 0.01138 0.01378 0.02034 0.02417 0.02469 Eigenvalues --- 0.02596 0.02602 0.02665 0.02743 0.02787 Eigenvalues --- 0.02822 0.02906 0.03393 0.03591 0.04160 Eigenvalues --- 0.04522 0.04955 0.05316 0.05360 0.05393 Eigenvalues --- 0.05479 0.05509 0.05597 0.05742 0.05785 Eigenvalues --- 0.06095 0.06516 0.06632 0.07543 0.07759 Eigenvalues --- 0.08635 0.10928 0.11685 0.13491 0.13839 Eigenvalues --- 0.14577 0.14822 0.15007 0.15226 0.15697 Eigenvalues --- 0.15923 0.15997 0.16005 0.16032 0.16209 Eigenvalues --- 0.16337 0.16477 0.16937 0.17557 0.18161 Eigenvalues --- 0.19053 0.19966 0.21455 0.21558 0.21740 Eigenvalues --- 0.22098 0.22273 0.22433 0.23134 0.23757 Eigenvalues --- 0.24188 0.24651 0.25023 0.25595 0.27334 Eigenvalues --- 0.27918 0.28270 0.30331 0.31835 0.33638 Eigenvalues --- 0.33957 0.34262 0.34305 0.34603 0.34868 Eigenvalues --- 0.37295 0.38170 0.39859 0.41543 0.44901 Eigenvalues --- 0.48451 0.48666 0.49418 0.50597 0.51259 Eigenvalues --- 0.51860 0.52116 0.53758 0.56398 0.59275 Eigenvalues --- 0.61033 0.61389 0.63879 0.67367 0.77038 Eigenvalues --- 0.77327 0.84177 0.90834 0.92321 0.93947 Eigenvalues --- 0.94991 0.95907 0.98719 0.99982 1.01126 Eigenvalues --- 1.105961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.469 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.57522 -0.06222 -0.87800 0.17796 0.22857 DIIS coeff's: 0.22073 -0.09055 -0.24787 0.07201 0.00416 Cosine: 0.515 > 0.500 Length: 2.092 GDIIS step was calculated using 10 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.05417443 RMS(Int)= 0.00151465 Iteration 2 RMS(Cart)= 0.00247886 RMS(Int)= 0.00009243 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13667 -0.00140 0.00561 0.00183 0.00744 3.14411 R2 3.01462 -0.00030 0.00205 0.00023 0.00228 3.01691 R3 3.02948 -0.00111 -0.00129 -0.00296 -0.00425 3.02523 R4 2.78578 -0.00096 0.00101 -0.00032 0.00070 2.78647 R5 3.07355 -0.00155 -0.00473 -0.00361 -0.00833 3.06522 R6 3.00539 0.00136 -0.00072 0.00006 -0.00066 3.00473 R7 3.03702 0.00019 0.00071 -0.00053 0.00018 3.03720 R8 2.80144 -0.00148 0.00167 0.00041 0.00209 2.80353 R9 2.74149 -0.00074 -0.00013 -0.00115 -0.00128 2.74021 R10 1.87087 -0.00222 0.00412 0.00094 0.00506 1.87593 R11 1.83952 -0.00139 0.00076 -0.00049 0.00027 1.83979 R12 1.84003 -0.00115 0.00040 -0.00014 0.00025 1.84028 R13 2.67600 -0.00105 0.00394 -0.00122 0.00272 2.67872 R14 1.84811 -0.00035 0.00155 -0.00098 0.00057 1.84868 R15 2.69568 0.00131 -0.00053 0.00044 -0.00009 2.69560 R16 1.83281 -0.00022 0.00135 0.00005 0.00140 1.83421 R17 2.65941 0.00154 0.00054 0.00191 0.00235 2.66176 R18 2.71281 -0.00134 0.00275 -0.00117 0.00151 2.71432 R19 2.31227 0.00069 0.00011 0.00015 0.00026 2.31253 R20 2.30187 0.00031 0.00004 0.00018 0.00022 2.30209 R21 2.79088 -0.00109 -0.00042 -0.00139 -0.00181 2.78907 R22 2.64327 -0.00083 -0.00124 0.00010 -0.00113 2.64213 R23 2.61361 -0.00048 -0.00056 0.00029 -0.00026 2.61335 R24 2.60859 -0.00117 0.00071 -0.00009 0.00062 2.60921 R25 2.67441 -0.00052 0.00022 -0.00033 -0.00012 2.67429 R26 1.91816 -0.00062 0.00003 -0.00008 -0.00004 1.91812 R27 2.86263 -0.00011 -0.00063 0.00080 0.00017 2.86280 R28 2.06877 -0.00011 0.00015 -0.00011 0.00005 2.06882 R29 2.06505 0.00027 -0.00015 0.00053 0.00038 2.06543 R30 2.91783 0.00019 -0.00126 0.00067 -0.00058 2.91724 R31 2.06734 -0.00001 0.00037 -0.00019 0.00018 2.06753 R32 2.91033 -0.00037 -0.00141 -0.00076 -0.00212 2.90821 R33 2.07368 0.00030 -0.00041 0.00052 0.00011 2.07379 R34 2.92951 0.00057 0.00031 0.00009 0.00051 2.93002 R35 2.07216 0.00012 -0.00203 0.00049 -0.00153 2.07063 R36 2.06287 -0.00071 0.00111 -0.00058 0.00053 2.06339 R37 2.75386 -0.00137 0.00109 -0.00051 0.00057 2.75443 R38 2.54991 0.00014 0.00020 0.00000 0.00020 2.55011 R39 2.05128 -0.00062 0.00013 -0.00015 -0.00002 2.05126 R40 2.04531 -0.00050 -0.00009 -0.00003 -0.00012 2.04519 A1 1.72192 0.00044 -0.00198 -0.00031 -0.00229 1.71963 A2 1.80595 -0.00038 -0.00380 -0.00097 -0.00476 1.80118 A3 1.97878 -0.00031 -0.00059 -0.00241 -0.00300 1.97578 A4 1.80270 -0.00016 0.00285 0.00185 0.00468 1.80738 A5 2.04154 0.00007 -0.00250 -0.00073 -0.00328 2.03825 A6 2.06699 0.00032 0.00491 0.00230 0.00719 2.07419 A7 1.79540 0.00048 0.00778 0.00567 0.01345 1.80886 A8 1.82860 -0.00118 -0.00017 -0.00301 -0.00318 1.82542 A9 1.97697 0.00046 -0.00416 -0.00126 -0.00541 1.97156 A10 1.78237 0.00091 -0.00528 0.00082 -0.00446 1.77791 A11 2.02567 -0.00083 -0.00083 -0.00350 -0.00431 2.02136 A12 2.02621 0.00018 0.00318 0.00183 0.00500 2.03122 A13 2.21126 -0.00183 0.01131 0.00056 0.01187 2.22314 A14 2.09616 -0.00080 0.00333 0.00054 0.00387 2.10003 A15 1.93332 0.00016 0.00256 0.00168 0.00424 1.93755 A16 1.98387 -0.00013 0.00122 -0.00020 0.00102 1.98489 A17 1.95548 -0.00032 0.00360 0.00072 0.00432 1.95979 A18 1.83691 0.00055 -0.00100 -0.00145 -0.00245 1.83446 A19 1.89476 -0.00031 -0.00135 -0.00120 -0.00255 1.89221 A20 1.95367 -0.00017 -0.00056 -0.00083 -0.00227 1.95140 A21 2.08404 -0.00087 0.00131 -0.00117 0.00004 2.08407 A22 2.08858 0.00079 -0.00060 0.00125 0.00054 2.08912 A23 2.10668 0.00007 0.00076 -0.00008 0.00063 2.10731 A24 2.24748 -0.00020 0.00007 -0.00015 -0.00009 2.24739 A25 2.00724 0.00023 -0.00053 0.00018 -0.00036 2.00688 A26 2.02847 -0.00003 0.00049 -0.00003 0.00044 2.02891 A27 1.89526 0.00056 -0.00042 0.00195 0.00153 1.89679 A28 1.90860 -0.00012 0.00082 0.00013 0.00094 1.90955 A29 1.89722 -0.00006 -0.00064 -0.00054 -0.00117 1.89605 A30 1.91444 -0.00020 0.00024 0.00073 0.00098 1.91542 A31 1.92475 -0.00041 0.00111 -0.00251 -0.00140 1.92335 A32 1.92319 0.00024 -0.00112 0.00027 -0.00085 1.92234 A33 1.92155 -0.00012 -0.00267 -0.00208 -0.00462 1.91693 A34 1.88795 -0.00019 0.00162 -0.00029 0.00098 1.88893 A35 1.91861 0.00007 0.00065 0.00171 0.00249 1.92110 A36 2.02579 0.00005 0.00227 0.00040 0.00279 2.02858 A37 1.83132 0.00018 -0.00010 0.00168 0.00154 1.83285 A38 1.87624 0.00003 -0.00190 -0.00120 -0.00300 1.87324 A39 1.92076 -0.00035 -0.00229 0.00011 -0.00205 1.91871 A40 1.86577 0.00051 -0.00043 0.00022 -0.00051 1.86525 A41 1.90142 0.00025 -0.00019 0.00111 0.00100 1.90243 A42 1.96197 -0.00033 -0.00021 -0.00076 -0.00078 1.96118 A43 1.90784 0.00019 0.00130 -0.00021 0.00103 1.90887 A44 1.90493 -0.00025 0.00181 -0.00040 0.00135 1.90628 A45 1.87644 0.00015 0.00310 -0.00002 0.00321 1.87965 A46 1.92126 0.00018 -0.00089 0.00079 -0.00009 1.92117 A47 1.93492 -0.00022 -0.00147 -0.00111 -0.00265 1.93227 A48 1.81459 -0.00029 -0.00065 0.00015 -0.00076 1.81383 A49 1.95059 0.00003 0.00218 -0.00189 0.00033 1.95092 A50 1.96093 0.00016 -0.00197 0.00210 0.00026 1.96119 A51 1.89705 -0.00022 -0.00515 -0.00128 -0.00638 1.89067 A52 1.94967 0.00023 0.00305 0.00059 0.00374 1.95341 A53 1.94176 -0.00003 -0.00134 0.00038 -0.00106 1.94070 A54 1.80864 0.00004 0.00099 -0.00045 0.00030 1.80894 A55 1.93779 0.00007 0.00070 -0.00003 0.00079 1.93859 A56 1.92475 -0.00008 0.00180 0.00070 0.00257 1.92732 A57 2.14636 -0.00005 0.00013 -0.00025 -0.00015 2.14621 A58 2.14078 -0.00018 0.00013 0.00016 0.00027 2.14105 A59 1.99602 0.00023 -0.00019 0.00007 -0.00010 1.99592 A60 2.10269 -0.00020 0.00035 -0.00006 0.00029 2.10299 A61 2.21892 -0.00011 -0.00009 -0.00021 -0.00029 2.21863 A62 1.96157 0.00031 -0.00026 0.00026 -0.00001 1.96156 A63 2.15933 -0.00037 0.00013 -0.00025 -0.00011 2.15921 A64 1.99817 0.00017 0.00061 0.00013 0.00074 1.99891 A65 2.12566 0.00020 -0.00073 0.00011 -0.00062 2.12504 A66 2.09497 -0.00004 -0.00033 0.00013 -0.00021 2.09475 A67 2.06511 0.00014 0.00017 0.00008 0.00026 2.06537 A68 2.12307 -0.00010 0.00015 -0.00020 -0.00004 2.12303 D1 -2.28504 0.00027 -0.02179 -0.01488 -0.03667 -2.32172 D2 -0.43509 0.00014 -0.02025 -0.01324 -0.03349 -0.46858 D3 1.82616 0.00006 -0.01727 -0.01265 -0.02991 1.79625 D4 -2.68486 0.00039 0.00787 0.00891 0.01677 -2.66809 D5 1.74569 0.00070 0.01180 0.00960 0.02140 1.76709 D6 -0.55805 0.00035 0.00452 0.00537 0.00991 -0.54814 D7 0.89209 -0.00047 -0.04861 -0.03921 -0.08782 0.80427 D8 2.68024 -0.00016 -0.05098 -0.03928 -0.09031 2.58993 D9 -1.31428 0.00005 -0.04803 -0.03678 -0.08476 -1.39904 D10 -2.40850 0.00124 0.07155 0.05071 0.12226 -2.28624 D11 2.01695 0.00047 0.07465 0.04884 0.12351 2.14046 D12 -0.20808 0.00082 0.07350 0.04958 0.12306 -0.08503 D13 -0.59413 0.00057 0.01692 0.01162 0.02854 -0.56558 D14 1.29877 -0.00027 0.01743 0.01037 0.02779 1.32656 D15 -2.76280 0.00014 0.01688 0.01111 0.02800 -2.73479 D16 -1.54009 0.00031 0.05401 0.03156 0.08559 -1.45450 D17 2.87575 -0.00015 0.04752 0.02609 0.07358 2.94933 D18 0.65448 0.00009 0.05061 0.02878 0.07939 0.73388 D19 2.62848 0.00026 -0.01821 -0.00463 -0.02284 2.60564 D20 0.53995 0.00024 -0.01874 -0.00675 -0.02550 0.51445 D21 -1.56038 0.00006 -0.01749 -0.00683 -0.02432 -1.58470 D22 -2.28405 -0.00009 0.03117 0.00601 0.03730 -2.24675 D23 -0.31822 -0.00026 0.03162 0.00657 0.03806 -0.28016 D24 1.86232 -0.00009 0.02737 0.00905 0.03644 1.89875 D25 -2.66849 0.00016 -0.04356 -0.01453 -0.05823 -2.72671 D26 1.62976 0.00012 -0.04344 -0.01356 -0.05689 1.57287 D27 -0.52957 0.00008 -0.04704 -0.01519 -0.06221 -0.59178 D28 -2.21552 0.00006 -0.00360 -0.00753 -0.01116 -2.22668 D29 0.01464 -0.00009 -0.00139 -0.00868 -0.01013 0.00450 D30 2.05856 -0.00012 -0.00238 -0.00935 -0.01179 2.04676 D31 2.37642 -0.00002 0.00082 0.00813 0.00888 2.38531 D32 0.24102 0.00027 0.00280 0.00886 0.01136 0.25238 D33 -1.81529 0.00016 0.00098 0.00863 0.00952 -1.80577 D34 1.16363 -0.00016 0.01563 -0.00620 0.00927 1.17290 D35 -0.98798 0.00015 0.01390 -0.00439 0.00966 -0.97832 D36 -3.05589 -0.00004 0.01504 -0.00429 0.01075 -3.04514 D37 -1.88405 -0.00006 -0.00024 -0.00620 -0.00659 -1.89064 D38 2.24753 0.00026 -0.00197 -0.00439 -0.00620 2.24133 D39 0.17962 0.00006 -0.00083 -0.00429 -0.00511 0.17451 D40 0.08391 0.00009 -0.01192 -0.00123 -0.01317 0.07074 D41 -3.06524 -0.00014 -0.00643 -0.00296 -0.00941 -3.07465 D42 3.13059 0.00002 0.00400 -0.00116 0.00286 3.13344 D43 -0.01856 -0.00020 0.00949 -0.00289 0.00661 -0.01195 D44 3.07673 -0.00010 0.00932 0.00103 0.01035 3.08707 D45 -0.07328 -0.00003 0.01092 0.00146 0.01237 -0.06091 D46 0.03029 0.00006 -0.00679 0.00109 -0.00570 0.02459 D47 -3.11971 0.00012 -0.00519 0.00152 -0.00367 -3.12339 D48 3.13293 -0.00001 -0.00031 0.00060 0.00029 3.13322 D49 -0.00113 0.00021 -0.00578 0.00233 -0.00345 -0.00458 D50 -0.01135 0.00000 -0.00194 -0.00042 -0.00235 -0.01370 D51 3.13777 0.00022 -0.00741 0.00131 -0.00609 3.13168 D52 -3.13449 -0.00008 0.00001 -0.00313 -0.00313 -3.13762 D53 0.00992 -0.00008 -0.00113 0.00015 -0.00098 0.00894 D54 0.00982 -0.00009 0.00164 -0.00211 -0.00046 0.00936 D55 -3.12896 -0.00008 0.00050 0.00118 0.00169 -3.12726 D56 1.17803 0.00001 0.00873 -0.01333 -0.00452 1.17351 D57 -3.02767 0.00020 0.00650 -0.01347 -0.00705 -3.03472 D58 -0.90954 -0.00020 0.00951 -0.01464 -0.00514 -0.91468 D59 -3.02027 0.00008 0.00961 -0.01158 -0.00188 -3.02215 D60 -0.94279 0.00027 0.00739 -0.01171 -0.00440 -0.94719 D61 1.17534 -0.00014 0.01039 -0.01288 -0.00249 1.17285 D62 -0.89908 -0.00001 0.00911 -0.01239 -0.00320 -0.90227 D63 1.17841 0.00018 0.00688 -0.01253 -0.00573 1.17268 D64 -2.98665 -0.00023 0.00989 -0.01369 -0.00381 -2.99046 D65 1.77812 0.00015 -0.00007 0.00594 0.00589 1.78401 D66 -0.25885 0.00002 -0.00010 0.00498 0.00495 -0.25390 D67 -2.37798 -0.00001 0.00149 0.00337 0.00494 -2.37304 D68 -2.33603 -0.00013 -0.00063 0.00322 0.00257 -2.33346 D69 1.91018 -0.00026 -0.00066 0.00227 0.00164 1.91182 D70 -0.20894 -0.00029 0.00093 0.00066 0.00162 -0.20732 D71 -0.29293 0.00015 -0.00068 0.00473 0.00406 -0.28886 D72 -2.32990 0.00002 -0.00070 0.00378 0.00313 -2.32677 D73 1.83416 -0.00001 0.00089 0.00217 0.00311 1.83727 D74 -2.46370 -0.00054 -0.00435 -0.00515 -0.00940 -2.47310 D75 -0.38790 -0.00035 -0.00266 -0.00529 -0.00790 -0.39580 D76 1.67818 -0.00039 0.00039 -0.00474 -0.00431 1.67387 D77 1.71010 -0.00024 -0.00111 -0.00497 -0.00606 1.70404 D78 -2.49729 -0.00006 0.00057 -0.00512 -0.00455 -2.50184 D79 -0.43120 -0.00010 0.00363 -0.00457 -0.00097 -0.43218 D80 -0.40969 -0.00009 -0.00385 -0.00392 -0.00779 -0.41748 D81 1.66611 0.00010 -0.00216 -0.00406 -0.00628 1.65983 D82 -2.55099 0.00005 0.00089 -0.00352 -0.00270 -2.55370 D83 0.41736 -0.00011 -0.00524 -0.00172 -0.00695 0.41041 D84 -1.62184 0.00002 -0.00118 -0.00024 -0.00138 -1.62323 D85 2.58625 -0.00004 -0.00350 -0.00028 -0.00372 2.58253 D86 2.42279 -0.00001 -0.00239 -0.00131 -0.00369 2.41910 D87 0.38359 0.00012 0.00167 0.00017 0.00188 0.38546 D88 -1.69150 0.00006 -0.00065 0.00012 -0.00046 -1.69196 D89 -1.74819 -0.00007 -0.00122 -0.00237 -0.00363 -1.75182 D90 2.49580 0.00006 0.00283 -0.00090 0.00194 2.49774 D91 0.42071 0.00000 0.00052 -0.00094 -0.00040 0.42031 D92 -3.13784 -0.00008 0.00333 0.00140 0.00472 -3.13312 D93 -0.00505 -0.00003 0.00314 0.00186 0.00499 -0.00006 D94 0.00071 -0.00008 0.00456 -0.00215 0.00240 0.00310 D95 3.13350 -0.00003 0.00437 -0.00169 0.00266 3.13616 D96 -0.02027 0.00009 -0.00085 0.00164 0.00078 -0.01948 D97 3.13043 0.00004 -0.00064 0.00116 0.00051 3.13093 D98 3.13033 0.00002 -0.00257 0.00118 -0.00139 3.12894 D99 -0.00216 -0.00003 -0.00236 0.00070 -0.00167 -0.00383 Item Value Threshold Converged? Maximum Force 0.002216 0.002500 YES RMS Force 0.000506 0.001667 YES Maximum Displacement 0.334148 0.010000 NO RMS Displacement 0.054402 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.945463 0.000000 3 O 1.663789 1.622044 0.000000 4 O 1.596478 3.905833 2.470762 0.000000 5 O 1.600883 3.096785 2.558803 2.511897 0.000000 6 O 3.982208 1.590036 2.525003 4.993553 4.477952 7 O 3.950731 1.607217 2.554892 4.380916 3.983395 8 O 6.966916 9.000125 7.501266 5.517245 7.942837 9 O 5.513266 7.961245 6.344947 4.436374 6.678682 10 O 4.488145 6.403354 5.061438 2.893268 5.111059 11 O 1.474537 3.835149 2.622150 2.616213 2.648500 12 O 3.213142 1.483563 2.590281 4.426868 2.700176 13 O 5.813252 8.298027 7.004635 4.550810 5.955079 14 O 9.181219 10.881501 10.034758 7.944349 8.746742 15 N 6.488925 8.430336 7.219343 4.957210 6.735687 16 N 7.324214 9.382846 8.325571 6.037828 7.119101 17 C 2.643661 5.307045 3.817319 1.450056 3.472614 18 C 5.850293 7.802691 6.461318 4.266107 6.431816 19 C 3.856668 6.151693 4.626610 2.409293 4.800051 20 C 6.253340 8.512564 7.023287 4.776610 7.039180 21 C 5.093014 7.597368 6.035731 3.791981 6.003776 22 C 6.383382 8.585801 7.383768 5.002020 6.439354 23 C 8.285792 10.051652 9.109524 6.958710 8.013226 24 C 7.464209 9.076741 8.009110 5.935274 7.598975 25 C 8.291924 9.846967 8.895635 6.845663 8.196880 26 H 2.165182 2.630430 2.619306 3.339301 0.992697 27 H 4.075514 2.172966 2.548839 4.897160 4.871683 28 H 4.031788 2.172257 2.938803 4.297923 3.762156 29 H 6.743062 8.835702 7.284556 5.415772 7.860741 30 H 6.172833 8.749210 7.130946 5.186062 7.280598 31 H 7.503326 9.672194 8.642087 6.357925 7.172978 32 H 2.711359 5.549077 4.016051 2.087162 3.740898 33 H 3.130355 5.798381 4.459922 2.076090 3.468151 34 H 6.491066 8.144923 6.864891 4.899747 7.129994 35 H 3.892177 5.890350 4.337168 2.591263 5.089620 36 H 7.034035 9.415554 7.936900 5.593536 7.696319 37 H 5.171432 7.882924 6.354721 4.007846 5.895105 38 H 7.715866 9.113254 8.062144 6.156209 7.984348 39 H 9.142922 10.486221 9.625669 7.704503 9.009962 6 7 8 9 10 6 O 0.000000 7 O 2.482417 0.000000 8 O 9.699802 8.988041 0.000000 9 O 8.552979 8.411284 2.625949 0.000000 10 O 7.440310 6.318893 3.195526 3.524922 0.000000 11 O 4.451670 5.103697 7.271103 5.348595 5.285664 12 O 2.604543 2.627359 9.848650 8.662745 7.075375 13 O 9.525134 8.493067 4.362104 4.290839 3.029260 14 O 12.328849 10.539766 7.488326 8.541436 6.114805 15 N 9.615101 8.209070 3.598273 4.781395 2.360701 16 N 10.755100 9.267683 5.649401 6.341447 4.212036 17 C 6.315295 5.827561 4.617006 3.297629 2.416995 18 C 8.817386 7.646609 2.392240 3.604985 1.408543 19 C 7.035983 6.397642 3.158856 2.404935 1.436354 20 C 9.394495 8.579230 1.417519 2.467846 2.393201 21 C 8.429195 7.924980 2.433562 1.426448 2.390515 22 C 9.860330 8.553412 4.404641 4.979779 2.993294 23 C 11.444151 9.725367 6.301790 7.405644 4.947366 24 C 10.283577 8.626192 4.406359 6.005728 3.341182 25 C 11.152567 9.355094 5.665284 7.174991 4.498472 26 H 3.982121 3.668450 8.839181 7.548861 6.003343 27 H 0.973573 2.817250 9.183201 8.078396 7.163050 28 H 3.360366 0.973835 8.915199 8.476384 6.059205 29 H 9.419413 8.958925 0.978282 1.943045 3.541461 30 H 9.340719 9.279060 3.077612 0.970622 4.293866 31 H 11.079331 9.676998 6.350130 6.735721 4.883651 32 H 6.385325 6.314576 4.978129 3.082424 3.359481 33 H 6.972438 6.279510 4.989012 3.878084 2.613917 34 H 9.077399 7.811240 2.345802 4.168779 2.058827 35 H 6.564883 6.114403 3.210622 2.420508 2.072152 36 H 10.359335 9.509539 2.075710 3.083971 3.240189 37 H 8.809471 8.326915 3.313148 2.086427 2.954774 38 H 10.220095 8.539568 4.212722 6.116698 3.463975 39 H 11.782888 9.855499 6.411180 8.112194 5.359366 11 12 13 14 15 11 O 0.000000 12 O 3.997653 0.000000 13 O 6.303186 8.505114 0.000000 14 O 10.109286 10.939590 4.573417 0.000000 15 N 7.288298 8.913808 2.305332 4.063736 0.000000 16 N 8.101225 9.516038 2.286543 2.288304 2.335305 17 C 3.073295 5.726902 3.449409 7.417125 4.257417 18 C 6.543556 8.470967 2.802005 5.537930 1.475914 19 C 4.303995 6.822117 3.293795 7.178930 3.454243 20 C 6.614157 9.183717 2.947644 6.414132 2.564257 21 C 5.236685 8.195502 2.934691 7.156819 3.457022 22 C 7.080267 8.854715 1.223740 3.594262 1.398157 23 C 9.201146 10.226434 3.622414 1.218215 2.848574 24 C 8.405356 9.591268 3.547635 3.578190 1.382925 25 C 9.282563 10.217654 4.071527 2.398261 2.409394 26 H 3.039246 1.849623 6.937941 9.553564 7.661109 27 H 4.464229 3.416098 9.429728 12.381568 9.416964 28 H 5.339518 2.783317 8.076270 9.800044 7.755123 29 H 6.870765 9.708191 4.759207 8.282471 4.355065 30 H 5.862522 9.367299 4.465793 8.779784 5.228237 31 H 8.193778 9.662753 2.472589 2.486147 3.241283 32 H 2.568699 5.918302 4.042292 8.282476 5.136190 33 H 3.642223 5.995525 2.707519 6.599153 3.894036 34 H 7.248868 8.945042 3.844405 5.918690 2.052323 35 H 4.263474 6.758543 4.372234 8.117108 4.261007 36 H 7.343658 9.987480 2.735440 6.005386 2.631557 37 H 5.222284 8.294422 2.353937 6.853469 3.608544 38 H 8.685381 9.774980 4.384443 4.510562 2.082588 39 H 10.200542 10.884107 5.153785 2.706500 3.391181 16 17 18 19 20 16 N 0.000000 17 C 5.298803 0.000000 18 C 3.702857 3.546680 0.000000 19 C 5.069450 1.514930 2.355892 0.000000 20 C 4.406127 3.711636 1.543738 2.428624 0.000000 21 C 4.948738 2.537291 2.437044 1.538961 1.550498 22 C 1.380734 4.132261 2.481879 3.745802 3.099989 23 C 1.415173 6.394782 4.322517 6.037054 5.239936 24 C 2.675423 5.453453 2.472487 4.626003 3.675950 25 C 2.387174 6.394413 3.738342 5.765093 4.848335 26 H 8.024508 4.406471 7.349161 5.701983 7.985676 27 H 10.740192 6.154447 8.499174 6.705337 9.004618 28 H 8.657946 5.715384 7.353176 6.307618 8.401517 29 H 6.324213 4.486065 3.062682 3.097901 1.920732 30 H 6.566390 3.932293 4.209802 3.218667 2.875350 31 H 1.015026 5.566427 4.501279 5.559285 5.031905 32 H 6.094114 1.094770 4.351914 2.148058 4.170980 33 H 4.489181 1.092979 3.566715 2.152462 3.843054 34 H 4.386214 4.385335 1.094088 3.075963 2.141562 35 H 6.075222 2.145247 2.964230 1.097401 2.959131 36 H 4.043701 4.413817 2.199768 3.334462 1.095730 37 H 4.577502 2.588209 2.994491 2.183811 2.185878 38 H 3.758232 5.796072 2.582538 4.786865 3.819542 39 H 3.378479 7.358346 4.599233 6.688060 5.743983 21 22 23 24 25 21 C 0.000000 22 C 3.579550 0.000000 23 C 6.025129 2.521124 0.000000 24 C 4.750805 2.417429 2.431818 0.000000 25 C 5.860870 2.847842 1.457580 1.349460 0.000000 26 H 6.942766 7.393115 8.863725 8.464383 9.034062 27 H 8.068238 9.761025 11.432270 10.095274 11.051763 28 H 7.833745 8.055987 9.047294 8.096320 8.720622 29 H 2.286884 5.014720 7.097239 5.280226 6.543286 30 H 1.962558 5.259741 7.692073 6.482839 7.577634 31 H 5.369314 2.029937 2.074496 3.690292 3.309293 32 H 2.734501 4.912120 7.280660 6.400517 7.350360 33 H 2.843604 3.458187 5.658261 5.103549 5.867421 34 H 3.246850 3.338389 4.711516 2.456620 3.805692 35 H 2.164419 4.752156 6.950353 5.296798 6.520811 36 H 2.213079 2.882431 4.904029 3.700246 4.682283 37 H 1.091901 3.297517 5.811170 4.981486 5.914450 38 H 5.003946 3.359433 3.434615 1.085481 2.131002 39 H 6.836594 3.930083 2.189381 2.127124 1.082270 26 27 28 29 30 26 H 0.000000 27 H 4.545207 0.000000 28 H 3.512913 3.744946 0.000000 29 H 8.733283 8.859296 8.980127 0.000000 30 H 8.162337 8.887382 9.333067 2.406583 0.000000 31 H 8.065709 11.125351 9.053160 6.944559 6.864920 32 H 4.603119 6.197864 6.325102 4.647268 3.578082 33 H 4.458127 6.929288 6.014739 5.005230 4.359321 34 H 7.995432 8.691755 7.542063 3.144697 4.825602 35 H 5.891861 6.105167 6.173802 2.956777 3.368273 36 H 8.670051 10.009328 9.274738 2.609526 3.170634 37 H 6.861820 8.545299 8.174897 3.220868 2.203617 38 H 8.812847 9.957143 8.066057 5.117781 6.676191 39 H 9.801464 11.682317 9.190130 7.328293 8.539564 31 32 33 34 35 31 H 0.000000 32 H 6.260915 0.000000 33 H 4.634817 1.793652 0.000000 34 H 5.284695 5.194058 4.535573 0.000000 35 H 6.619313 2.522631 3.051979 3.369054 0.000000 36 H 4.589581 4.814309 4.326837 2.804785 3.988991 37 H 4.806938 2.658835 2.537367 3.967242 3.020940 38 H 4.772539 6.746880 5.634465 2.092669 5.254228 39 H 4.223436 8.342347 6.869633 4.466130 7.367026 36 37 38 39 36 H 0.000000 37 H 2.386708 0.000000 38 H 4.021332 5.444791 0.000000 39 H 5.596415 6.954509 2.488498 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.789163 0.265517 -0.977631 2 15 0 -4.936860 -0.949612 0.630663 3 8 0 -3.729567 0.105560 0.385545 4 8 0 -1.358469 0.329327 -0.272091 5 8 0 -2.825345 -1.200061 -1.620748 6 8 0 -6.121497 -0.042810 1.180717 7 8 0 -4.503359 -1.761903 1.948011 8 8 0 3.048132 3.097138 1.561235 9 8 0 1.353666 3.840000 -0.302244 10 8 0 1.291330 0.517786 0.874228 11 8 0 -3.169661 1.418851 -1.813874 12 8 0 -5.249111 -1.761259 -0.571288 13 8 0 2.988184 0.090424 -1.598517 14 8 0 5.534502 -3.598200 -0.689417 15 7 0 3.471950 -0.347828 0.612470 16 7 0 4.252867 -1.744886 -1.088132 17 6 0 -0.258830 1.028138 -0.908580 18 6 0 2.656684 0.783428 1.096123 19 6 0 0.647099 1.589795 0.167917 20 6 0 2.983596 2.166696 0.493773 21 6 0 1.763047 2.477845 -0.410379 22 6 0 3.529246 -0.616105 -0.758510 23 6 0 4.933621 -2.642476 -0.231616 24 6 0 4.092904 -1.183396 1.522812 25 6 0 4.805462 -2.274684 1.172963 26 1 0 -3.750714 -1.559066 -1.636666 27 1 0 -5.820088 0.717232 1.709236 28 1 0 -3.893513 -2.493926 1.746557 29 1 0 2.462571 3.833587 1.293285 30 1 0 1.832151 4.357858 -0.969313 31 1 0 4.293092 -1.953708 -2.080630 32 1 0 -0.653156 1.844005 -1.522902 33 1 0 0.291144 0.319082 -1.532576 34 1 0 2.858585 0.839634 2.169950 35 1 0 0.049401 2.176526 0.876996 36 1 0 3.925123 2.153897 -0.066571 37 1 0 1.979042 2.211678 -1.447080 38 1 0 3.969487 -0.890255 2.560649 39 1 0 5.286101 -2.900399 1.913756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2929519 0.0849586 0.0750771 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2770.9311444518 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.44977335 A.U. after 12 cycles Convg = 0.4678D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002267789 RMS 0.000551984 Step number 27 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 3.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00132 0.00238 0.00264 0.00400 0.00532 Eigenvalues --- 0.01137 0.01377 0.02031 0.02405 0.02470 Eigenvalues --- 0.02562 0.02600 0.02664 0.02689 0.02791 Eigenvalues --- 0.02827 0.02858 0.03392 0.03507 0.04148 Eigenvalues --- 0.04527 0.04769 0.05308 0.05365 0.05391 Eigenvalues --- 0.05476 0.05518 0.05603 0.05740 0.05789 Eigenvalues --- 0.06042 0.06525 0.06630 0.07548 0.07759 Eigenvalues --- 0.08663 0.11015 0.11669 0.13477 0.13849 Eigenvalues --- 0.14571 0.14903 0.15016 0.15249 0.15703 Eigenvalues --- 0.15912 0.15997 0.16003 0.16023 0.16207 Eigenvalues --- 0.16291 0.16578 0.16945 0.17860 0.18307 Eigenvalues --- 0.18993 0.19949 0.21239 0.21478 0.21611 Eigenvalues --- 0.22151 0.22421 0.22510 0.23133 0.23741 Eigenvalues --- 0.24229 0.24659 0.25023 0.25593 0.26821 Eigenvalues --- 0.28190 0.28383 0.30373 0.33431 0.33640 Eigenvalues --- 0.33990 0.34288 0.34313 0.34500 0.35062 Eigenvalues --- 0.37287 0.38026 0.39324 0.41523 0.45017 Eigenvalues --- 0.47362 0.48552 0.49321 0.50374 0.51269 Eigenvalues --- 0.51859 0.52164 0.53830 0.55668 0.57434 Eigenvalues --- 0.61038 0.61375 0.63225 0.66663 0.76976 Eigenvalues --- 0.77220 0.80118 0.91091 0.92413 0.93855 Eigenvalues --- 0.95074 0.96590 0.98398 0.99966 1.00515 Eigenvalues --- 1.038721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.386 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.68253 -0.35143 -0.49347 -0.38373 0.42248 DIIS coeff's: 0.12362 Cosine: 0.596 > 0.500 Length: 1.896 GDIIS step was calculated using 6 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.10536574 RMS(Int)= 0.00258603 Iteration 2 RMS(Cart)= 0.00514038 RMS(Int)= 0.00003082 Iteration 3 RMS(Cart)= 0.00001480 RMS(Int)= 0.00002963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002963 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14411 -0.00108 0.00179 0.00334 0.00513 3.14924 R2 3.01691 -0.00091 0.00159 0.00059 0.00217 3.01908 R3 3.02523 -0.00200 -0.00092 -0.00478 -0.00570 3.01953 R4 2.78647 -0.00134 0.00014 -0.00057 -0.00042 2.78605 R5 3.06522 -0.00021 -0.00476 -0.00447 -0.00923 3.05599 R6 3.00473 0.00145 0.00097 0.00111 0.00208 3.00681 R7 3.03720 -0.00057 0.00144 -0.00074 0.00070 3.03790 R8 2.80353 -0.00153 -0.00040 0.00051 0.00010 2.80363 R9 2.74021 -0.00070 -0.00162 -0.00167 -0.00329 2.73692 R10 1.87593 -0.00227 -0.00008 0.00195 0.00187 1.87780 R11 1.83979 -0.00157 -0.00082 -0.00059 -0.00142 1.83837 R12 1.84028 -0.00123 -0.00094 -0.00013 -0.00107 1.83922 R13 2.67872 -0.00166 0.00265 -0.00184 0.00081 2.67953 R14 1.84868 -0.00051 0.00076 -0.00126 -0.00050 1.84818 R15 2.69560 0.00153 0.00153 0.00003 0.00156 2.69715 R16 1.83421 -0.00055 0.00121 0.00004 0.00125 1.83546 R17 2.66176 0.00113 0.00702 0.00210 0.00909 2.67085 R18 2.71432 -0.00176 -0.00178 -0.00240 -0.00420 2.71011 R19 2.31253 0.00039 0.00052 -0.00050 0.00002 2.31255 R20 2.30209 0.00009 0.00062 -0.00004 0.00059 2.30268 R21 2.78907 -0.00092 -0.00524 -0.00242 -0.00765 2.78142 R22 2.64213 -0.00045 -0.00141 0.00109 -0.00032 2.64181 R23 2.61335 -0.00042 -0.00070 0.00038 -0.00032 2.61303 R24 2.60921 -0.00136 -0.00069 -0.00020 -0.00088 2.60833 R25 2.67429 -0.00054 -0.00072 -0.00048 -0.00119 2.67309 R26 1.91812 -0.00060 -0.00080 -0.00006 -0.00086 1.91726 R27 2.86280 -0.00011 -0.00113 0.00057 -0.00056 2.86224 R28 2.06882 -0.00013 -0.00041 -0.00005 -0.00046 2.06836 R29 2.06543 0.00018 0.00116 0.00013 0.00129 2.06672 R30 2.91724 0.00056 0.00016 0.00263 0.00278 2.92002 R31 2.06753 -0.00001 0.00025 0.00015 0.00040 2.06792 R32 2.90821 0.00008 -0.00375 0.00015 -0.00357 2.90464 R33 2.07379 0.00029 0.00094 0.00063 0.00157 2.07535 R34 2.93002 0.00041 0.00014 -0.00055 -0.00039 2.92962 R35 2.07063 0.00046 -0.00168 0.00075 -0.00093 2.06970 R36 2.06339 -0.00084 -0.00045 -0.00002 -0.00047 2.06293 R37 2.75443 -0.00148 -0.00135 -0.00063 -0.00198 2.75244 R38 2.55011 0.00003 0.00043 -0.00024 0.00018 2.55029 R39 2.05126 -0.00062 -0.00090 -0.00013 -0.00103 2.05023 R40 2.04519 -0.00046 -0.00087 0.00001 -0.00086 2.04434 A1 1.71963 -0.00018 0.00165 -0.00370 -0.00205 1.71758 A2 1.80118 0.00125 -0.00439 0.00818 0.00376 1.80494 A3 1.97578 -0.00053 -0.00140 -0.00414 -0.00551 1.97026 A4 1.80738 -0.00020 -0.00049 0.00307 0.00258 1.80996 A5 2.03825 0.00010 -0.00159 -0.00324 -0.00479 2.03346 A6 2.07419 -0.00028 0.00522 0.00053 0.00576 2.07995 A7 1.80886 0.00001 0.00704 0.00707 0.01410 1.82296 A8 1.82542 -0.00124 -0.00499 -0.00643 -0.01143 1.81399 A9 1.97156 0.00127 0.00003 0.00318 0.00324 1.97480 A10 1.77791 0.00113 -0.00143 0.00152 0.00016 1.77807 A11 2.02136 -0.00111 -0.00469 -0.00701 -0.01173 2.00963 A12 2.03122 -0.00011 0.00421 0.00199 0.00619 2.03741 A13 2.22314 -0.00061 0.00435 0.01355 0.01790 2.24103 A14 2.10003 -0.00119 0.00115 0.00028 0.00143 2.10146 A15 1.93755 0.00027 0.00349 0.00581 0.00930 1.94685 A16 1.98489 -0.00036 0.00101 -0.00189 -0.00088 1.98401 A17 1.95979 -0.00056 0.00043 -0.00042 0.00001 1.95980 A18 1.83446 0.00110 -0.00110 0.00423 0.00313 1.83759 A19 1.89221 -0.00000 -0.00311 -0.00111 -0.00422 1.88799 A20 1.95140 0.00015 -0.00619 -0.00123 -0.00757 1.94383 A21 2.08407 -0.00094 -0.00080 -0.00087 -0.00161 2.08247 A22 2.08912 0.00091 0.00040 0.00093 0.00140 2.09052 A23 2.10731 0.00001 0.00068 -0.00009 0.00066 2.10797 A24 2.24739 -0.00019 -0.00057 0.00002 -0.00053 2.24686 A25 2.00688 0.00026 0.00043 0.00019 0.00059 2.00747 A26 2.02891 -0.00007 0.00013 -0.00022 -0.00011 2.02880 A27 1.89679 0.00050 0.00244 0.00137 0.00381 1.90060 A28 1.90955 -0.00006 0.00114 0.00014 0.00128 1.91082 A29 1.89605 -0.00007 -0.00015 0.00003 -0.00012 1.89592 A30 1.91542 -0.00033 0.00023 -0.00102 -0.00079 1.91463 A31 1.92335 -0.00034 -0.00272 -0.00119 -0.00391 1.91944 A32 1.92234 0.00031 -0.00087 0.00070 -0.00017 1.92217 A33 1.91693 0.00036 -0.00909 0.00127 -0.00780 1.90913 A34 1.88893 -0.00034 0.00006 -0.00084 -0.00083 1.88810 A35 1.92110 -0.00008 0.00364 -0.00127 0.00241 1.92352 A36 2.02858 -0.00038 0.00502 -0.00024 0.00483 2.03341 A37 1.83285 0.00012 0.00396 0.00115 0.00511 1.83796 A38 1.87324 0.00033 -0.00322 -0.00015 -0.00336 1.86988 A39 1.91871 -0.00026 -0.00292 0.00024 -0.00269 1.91602 A40 1.86525 0.00044 -0.00251 -0.00168 -0.00427 1.86098 A41 1.90243 0.00023 0.00634 0.00212 0.00849 1.91092 A42 1.96118 -0.00023 -0.00211 0.00060 -0.00146 1.95972 A43 1.90887 0.00015 0.00189 0.00065 0.00258 1.91145 A44 1.90628 -0.00031 -0.00053 -0.00191 -0.00246 1.90381 A45 1.87965 0.00016 0.00389 0.00048 0.00441 1.88406 A46 1.92117 0.00014 -0.00089 0.00105 0.00014 1.92131 A47 1.93227 -0.00023 -0.00166 -0.00124 -0.00291 1.92935 A48 1.81383 -0.00026 -0.00232 -0.00081 -0.00318 1.81065 A49 1.95092 -0.00007 0.00046 -0.00138 -0.00093 1.94999 A50 1.96119 0.00026 0.00066 0.00193 0.00264 1.96382 A51 1.89067 0.00017 -0.00641 0.00330 -0.00309 1.88757 A52 1.95341 -0.00002 0.00374 -0.00033 0.00338 1.95679 A53 1.94070 0.00000 0.00033 0.00022 0.00053 1.94123 A54 1.80894 -0.00007 -0.00270 -0.00166 -0.00440 1.80453 A55 1.93859 0.00000 0.00242 -0.00124 0.00124 1.93982 A56 1.92732 -0.00008 0.00231 -0.00036 0.00197 1.92929 A57 2.14621 0.00002 0.00029 0.00028 0.00056 2.14678 A58 2.14105 -0.00022 -0.00030 -0.00008 -0.00038 2.14067 A59 1.99592 0.00020 -0.00002 -0.00020 -0.00019 1.99573 A60 2.10299 -0.00026 -0.00014 -0.00011 -0.00026 2.10273 A61 2.21863 -0.00011 -0.00064 -0.00021 -0.00086 2.21777 A62 1.96156 0.00037 0.00077 0.00034 0.00113 1.96268 A63 2.15921 -0.00041 -0.00065 -0.00031 -0.00096 2.15825 A64 1.99891 0.00010 0.00112 -0.00039 0.00073 1.99964 A65 2.12504 0.00032 -0.00046 0.00071 0.00025 2.12528 A66 2.09475 0.00003 -0.00033 0.00028 -0.00005 2.09470 A67 2.06537 0.00009 0.00104 -0.00007 0.00097 2.06634 A68 2.12303 -0.00012 -0.00070 -0.00022 -0.00092 2.12211 D1 -2.32172 -0.00021 -0.02416 -0.00940 -0.03357 -2.35529 D2 -0.46858 -0.00020 -0.02519 -0.00541 -0.03060 -0.49919 D3 1.79625 0.00004 -0.02279 -0.00132 -0.02410 1.77215 D4 -2.66809 0.00123 0.03472 0.00769 0.04245 -2.62564 D5 1.76709 0.00001 0.03906 -0.00052 0.03851 1.80560 D6 -0.54814 0.00050 0.03355 -0.00146 0.03207 -0.51607 D7 0.80427 -0.00003 -0.01988 -0.05502 -0.07490 0.72937 D8 2.58993 0.00009 -0.01958 -0.05564 -0.07520 2.51473 D9 -1.39904 -0.00019 -0.01791 -0.05685 -0.07477 -1.47382 D10 -2.28624 0.00114 0.06383 0.07205 0.13577 -2.15047 D11 2.14046 0.00031 0.06448 0.07010 0.13466 2.27512 D12 -0.08503 0.00054 0.06284 0.07022 0.13309 0.04807 D13 -0.56558 0.00070 0.01832 0.01472 0.03296 -0.53262 D14 1.32656 -0.00026 0.01454 0.01045 0.02501 1.35156 D15 -2.73479 -0.00023 0.01586 0.00973 0.02565 -2.70914 D16 -1.45450 -0.00021 0.04475 0.02379 0.06856 -1.38594 D17 2.94933 -0.00023 0.03924 0.01761 0.05681 3.00614 D18 0.73388 0.00039 0.04366 0.02417 0.06784 0.80171 D19 2.60564 0.00020 0.00073 -0.00067 0.00007 2.60570 D20 0.51445 0.00034 -0.00168 -0.00034 -0.00202 0.51243 D21 -1.58470 0.00004 -0.00121 -0.00129 -0.00250 -1.58720 D22 -2.24675 -0.00022 0.02852 -0.02257 0.00596 -2.24079 D23 -0.28016 -0.00037 0.02741 -0.02275 0.00463 -0.27553 D24 1.89875 -0.00010 0.02645 -0.02041 0.00605 1.90481 D25 -2.72671 0.00026 -0.05141 0.01385 -0.03761 -2.76432 D26 1.57287 0.00026 -0.04645 0.01410 -0.03231 1.54056 D27 -0.59178 0.00038 -0.05246 0.01465 -0.03780 -0.62959 D28 -2.22668 0.00036 -0.03408 -0.02087 -0.05494 -2.28162 D29 0.00450 -0.00011 -0.03393 -0.02088 -0.05482 -0.05031 D30 2.04676 0.00005 -0.03575 -0.02226 -0.05800 1.98877 D31 2.38531 0.00006 0.03715 0.02493 0.06206 2.44737 D32 0.25238 0.00023 0.04303 0.02511 0.06802 0.32040 D33 -1.80577 0.00023 0.04172 0.02718 0.06884 -1.73693 D34 1.17290 -0.00026 0.01160 0.00080 0.01234 1.18524 D35 -0.97832 0.00018 0.01519 0.00106 0.01628 -0.96204 D36 -3.04514 -0.00011 0.01353 0.00057 0.01409 -3.03105 D37 -1.89064 -0.00006 0.00426 0.00123 0.00545 -1.88519 D38 2.24133 0.00038 0.00784 0.00149 0.00939 2.25072 D39 0.17451 0.00009 0.00619 0.00101 0.00720 0.18171 D40 0.07074 0.00028 -0.00878 0.00143 -0.00733 0.06341 D41 -3.07465 -0.00011 -0.00751 -0.00035 -0.00782 -3.08247 D42 3.13344 0.00012 -0.00137 0.00104 -0.00034 3.13311 D43 -0.01195 -0.00027 -0.00010 -0.00074 -0.00083 -0.01277 D44 3.08707 -0.00015 0.00537 -0.00128 0.00413 3.09121 D45 -0.06091 -0.00010 0.00718 0.00013 0.00734 -0.05356 D46 0.02459 0.00009 -0.00195 -0.00081 -0.00276 0.02184 D47 -3.12339 0.00014 -0.00014 0.00060 0.00045 -3.12293 D48 3.13322 -0.00009 0.00462 0.00172 0.00635 3.13958 D49 -0.00458 0.00030 0.00334 0.00349 0.00684 0.00225 D50 -0.01370 -0.00006 0.00036 -0.00059 -0.00023 -0.01393 D51 3.13168 0.00033 -0.00092 0.00118 0.00025 3.13193 D52 -3.13762 -0.00003 -0.00512 0.00007 -0.00506 3.14051 D53 0.00894 -0.00013 -0.00414 -0.00418 -0.00832 0.00062 D54 0.00936 -0.00006 -0.00082 0.00241 0.00159 0.01095 D55 -3.12726 -0.00016 0.00016 -0.00184 -0.00167 -3.12893 D56 1.17351 0.00003 0.00958 0.00987 0.01946 1.19297 D57 -3.03472 0.00025 0.00308 0.00830 0.01138 -3.02334 D58 -0.91468 -0.00019 0.00236 0.00673 0.00908 -0.90559 D59 -3.02215 0.00006 0.01256 0.01028 0.02285 -2.99930 D60 -0.94719 0.00028 0.00607 0.00870 0.01477 -0.93242 D61 1.17285 -0.00016 0.00534 0.00713 0.01247 1.18532 D62 -0.90227 0.00000 0.00989 0.00971 0.01961 -0.88266 D63 1.17268 0.00023 0.00340 0.00814 0.01154 1.18422 D64 -2.99046 -0.00021 0.00267 0.00657 0.00924 -2.98123 D65 1.78401 0.00012 0.01099 0.00895 0.01997 1.80398 D66 -0.25390 0.00002 0.01141 0.00794 0.01942 -0.23448 D67 -2.37304 -0.00010 0.01180 0.00687 0.01871 -2.35433 D68 -2.33346 0.00006 0.00262 0.00979 0.01241 -2.32105 D69 1.91182 -0.00005 0.00304 0.00877 0.01185 1.92367 D70 -0.20732 -0.00017 0.00343 0.00770 0.01115 -0.19617 D71 -0.28886 0.00022 0.00842 0.01099 0.01940 -0.26946 D72 -2.32677 0.00012 0.00883 0.00998 0.01885 -2.30793 D73 1.83727 -0.00001 0.00923 0.00891 0.01814 1.85542 D74 -2.47310 -0.00029 -0.03394 -0.01911 -0.05305 -2.52615 D75 -0.39580 -0.00028 -0.03400 -0.01882 -0.05283 -0.44863 D76 1.67387 -0.00041 -0.03165 -0.02080 -0.05243 1.62143 D77 1.70404 -0.00012 -0.02741 -0.01865 -0.04608 1.65796 D78 -2.50184 -0.00010 -0.02747 -0.01837 -0.04586 -2.54770 D79 -0.43218 -0.00023 -0.02512 -0.02034 -0.04546 -0.47764 D80 -0.41748 0.00006 -0.02811 -0.01855 -0.04667 -0.46415 D81 1.65983 0.00008 -0.02817 -0.01826 -0.04645 1.61337 D82 -2.55370 -0.00006 -0.02582 -0.02023 -0.04605 -2.59975 D83 0.41041 0.00008 0.00303 0.00860 0.01162 0.42202 D84 -1.62323 -0.00007 0.01032 0.00583 0.01618 -1.60704 D85 2.58253 0.00001 0.00785 0.00838 0.01626 2.59879 D86 2.41910 0.00018 0.00592 0.00920 0.01512 2.43422 D87 0.38546 0.00004 0.01322 0.00642 0.01968 0.40515 D88 -1.69196 0.00011 0.01075 0.00898 0.01976 -1.67220 D89 -1.75182 0.00008 0.00537 0.00805 0.01340 -1.73841 D90 2.49774 -0.00007 0.01266 0.00528 0.01797 2.51570 D91 0.42031 0.00001 0.01019 0.00783 0.01804 0.43835 D92 -3.13312 -0.00019 0.00282 -0.00239 0.00043 -3.13269 D93 -0.00006 -0.00013 0.00422 -0.00366 0.00056 0.00049 D94 0.00310 -0.00008 0.00176 0.00220 0.00396 0.00706 D95 3.13616 -0.00003 0.00316 0.00092 0.00408 3.14024 D96 -0.01948 0.00009 0.00098 -0.00003 0.00097 -0.01852 D97 3.13093 0.00004 -0.00046 0.00129 0.00083 3.13176 D98 3.12894 0.00004 -0.00096 -0.00153 -0.00247 3.12647 D99 -0.00383 -0.00001 -0.00240 -0.00021 -0.00261 -0.00643 Item Value Threshold Converged? Maximum Force 0.002268 0.002500 YES RMS Force 0.000552 0.001667 YES Maximum Displacement 0.569727 0.010000 NO RMS Displacement 0.104874 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.956445 0.000000 3 O 1.666505 1.617160 0.000000 4 O 1.597629 3.920620 2.471530 0.000000 5 O 1.597867 3.132952 2.562429 2.512980 0.000000 6 O 3.947489 1.591135 2.535923 5.004559 4.453175 7 O 4.002168 1.607590 2.539997 4.443701 4.119829 8 O 6.939344 8.938940 7.437385 5.498998 7.943909 9 O 5.471461 7.888613 6.274783 4.407393 6.660093 10 O 4.499020 6.438158 5.077963 2.903514 5.122453 11 O 1.474312 3.829596 2.619537 2.613163 2.650157 12 O 3.236715 1.483617 2.588941 4.420559 2.715338 13 O 5.954013 8.474652 7.135438 4.672419 6.143031 14 O 9.331019 11.122481 10.193787 8.057567 8.959756 15 N 6.557417 8.530221 7.279967 5.016183 6.838976 16 N 7.475533 9.602144 8.477989 6.159809 7.330246 17 C 2.644270 5.314602 3.806308 1.448314 3.494570 18 C 5.871924 7.833662 6.469784 4.286509 6.475932 19 C 3.859516 6.145739 4.611440 2.410931 4.813807 20 C 6.258092 8.506740 7.002085 4.783431 7.074898 21 C 5.088635 7.581205 6.008678 3.789207 6.023677 22 C 6.507565 8.755465 7.502636 5.107826 6.611357 23 C 8.416669 10.257787 9.245027 7.060518 8.200584 24 C 7.521395 9.171167 8.060360 5.981156 7.690549 25 C 8.379046 9.991845 8.983111 6.913539 8.327234 26 H 2.169526 2.635795 2.601491 3.326953 0.993688 27 H 4.018750 2.172838 2.555725 4.909452 4.836832 28 H 4.084365 2.172189 2.890244 4.327724 3.937634 29 H 6.695173 8.741104 7.194897 5.381160 7.840267 30 H 6.155122 8.698355 7.081526 5.175258 7.289108 31 H 7.685294 9.931613 8.826464 6.501393 7.424538 32 H 2.712833 5.539417 3.994066 2.086380 3.770387 33 H 3.132407 5.834575 4.463876 2.075002 3.501320 34 H 6.480367 8.132075 6.834801 4.890525 7.141228 35 H 3.897209 5.857012 4.309871 2.592969 5.095351 36 H 7.057045 9.434187 7.933250 5.615301 7.759764 37 H 5.182537 7.893037 6.346907 4.013630 5.933801 38 H 7.733600 9.151136 8.068072 6.168474 8.027906 39 H 9.218502 10.620668 9.702066 7.761091 9.126418 6 7 8 9 10 6 O 0.000000 7 O 2.483715 0.000000 8 O 9.648675 8.925960 0.000000 9 O 8.452005 8.336912 2.633874 0.000000 10 O 7.509909 6.407262 3.214262 3.534555 0.000000 11 O 4.359166 5.110271 7.229076 5.290569 5.286587 12 O 2.595922 2.632751 9.792188 8.622547 7.061979 13 O 9.670983 8.753347 4.350297 4.293798 3.028249 14 O 12.572568 10.917374 7.480452 8.546445 6.105188 15 N 9.730774 8.387427 3.597495 4.788245 2.354759 16 N 10.961584 9.602240 5.638541 6.345410 4.206668 17 C 6.294457 5.882232 4.604572 3.266163 2.412673 18 C 8.872789 7.725137 2.397632 3.611634 1.413351 19 C 7.034593 6.414059 3.143415 2.401344 1.434131 20 C 9.387571 8.601370 1.417946 2.471150 2.397500 21 C 8.394636 7.932515 2.433852 1.427273 2.383439 22 C 10.018652 8.817187 4.395674 4.984344 2.989000 23 C 11.656564 10.055087 6.294641 7.410416 4.937787 24 C 10.412983 8.806221 4.408699 6.013019 3.333521 25 C 11.327373 9.607737 5.664589 7.181880 4.489628 26 H 3.931783 3.752347 8.816928 7.526440 5.992876 27 H 0.972823 2.829696 9.133445 7.951130 7.258356 28 H 3.365029 0.973271 8.797432 8.374460 6.081103 29 H 9.324173 8.849118 0.978017 1.954593 3.557637 30 H 9.246849 9.226472 3.066550 0.971286 4.292987 31 H 11.310099 10.057454 6.336395 6.738790 4.879346 32 H 6.319268 6.332836 4.948478 3.030759 3.353796 33 H 6.969153 6.397636 4.998160 3.850313 2.598004 34 H 9.108055 7.831365 2.346256 4.167940 2.064854 35 H 6.553885 6.061046 3.158696 2.424454 2.076944 36 H 10.363799 9.567666 2.073662 3.082834 3.238294 37 H 8.783451 8.377205 3.317721 2.087324 2.923658 38 H 10.312078 8.643572 4.222405 6.125066 3.456498 39 H 11.960466 10.098886 6.411981 8.118963 5.349581 11 12 13 14 15 11 O 0.000000 12 O 4.058944 0.000000 13 O 6.416572 8.672929 0.000000 14 O 10.231219 11.132811 4.572323 0.000000 15 N 7.335621 8.973059 2.305538 4.062311 0.000000 16 N 8.222663 9.703479 2.285901 2.287838 2.334629 17 C 3.060447 5.738591 3.564589 7.510757 4.311235 18 C 6.549915 8.469517 2.797964 5.532691 1.471863 19 C 4.301486 6.810280 3.342845 7.204366 3.465444 20 C 6.602001 9.176224 2.936187 6.411836 2.565945 21 C 5.218902 8.191547 2.944188 7.163732 3.461282 22 C 7.176885 8.997096 1.223750 3.593278 1.397985 23 C 9.304806 10.384289 3.621083 1.218527 2.846814 24 C 8.443577 9.629027 3.547891 3.577416 1.382755 25 C 9.347434 10.301539 4.070978 2.397068 2.408707 26 H 3.077515 1.850140 7.123455 9.760485 7.742098 27 H 4.314326 3.404948 9.560851 12.631503 9.547298 28 H 5.366290 2.810412 8.329685 10.171737 7.890233 29 H 6.810030 9.633125 4.755227 8.279200 4.356093 30 H 5.830517 9.359492 4.451924 8.768417 5.219914 31 H 8.344532 9.902506 2.472134 2.485156 3.240489 32 H 2.555410 5.946931 4.151511 8.376263 5.181069 33 H 3.621551 6.024020 2.848837 6.718686 3.970553 34 H 7.225989 8.894805 3.841660 5.919855 2.052876 35 H 4.276891 6.730064 4.411738 8.122282 4.246692 36 H 7.345613 10.009552 2.707442 6.001897 2.634453 37 H 5.220490 8.321273 2.353760 6.856484 3.606318 38 H 8.690035 9.751055 4.384540 4.509192 2.082482 39 H 10.256029 10.948228 5.152782 2.705528 3.389897 16 17 18 19 20 16 N 0.000000 17 C 5.402995 0.000000 18 C 3.697848 3.564739 0.000000 19 C 5.104199 1.514633 2.351954 0.000000 20 C 4.399766 3.720954 1.545209 2.422771 0.000000 21 C 4.956337 2.534226 2.435002 1.537069 1.550290 22 C 1.380268 4.227442 2.477040 3.779977 3.093498 23 C 1.414541 6.480457 4.316975 6.059098 5.237774 24 C 2.675537 5.495432 2.469803 4.626609 3.681256 25 C 2.386674 6.453435 3.734937 5.773245 4.851655 26 H 8.229282 4.424786 7.368759 5.701965 8.004771 27 H 10.944277 6.117909 8.571902 6.703943 8.995217 28 H 8.986370 5.753732 7.372963 6.277198 8.380136 29 H 6.319529 4.459546 3.066647 3.079398 1.923097 30 H 6.553121 3.920827 4.201679 3.220390 2.861513 31 H 1.014571 5.687667 4.496193 5.603020 5.022950 32 H 6.194688 1.094528 4.360014 2.147042 4.167646 33 H 4.621213 1.093660 3.599236 2.149886 3.869820 34 H 4.386002 4.378487 1.094297 3.050619 2.140464 35 H 6.093426 2.147492 2.935432 1.098231 2.927566 36 H 4.029889 4.438617 2.200035 3.334772 1.095239 37 H 4.579391 2.596589 2.983350 2.182837 2.186935 38 H 3.757813 5.811648 2.582011 4.772647 3.829641 39 H 3.377749 7.408235 4.595785 6.689920 5.748528 21 22 23 24 25 21 C 0.000000 22 C 3.587048 0.000000 23 C 6.030931 2.519813 0.000000 24 C 4.753734 2.417587 2.430942 0.000000 25 C 5.865301 2.847284 1.456530 1.349554 0.000000 26 H 6.956267 7.554380 9.038833 8.526985 9.139983 27 H 8.018723 9.917713 11.654060 10.251791 11.250830 28 H 7.810323 8.302584 9.361190 8.222268 8.932667 29 H 2.289592 5.011721 7.094136 5.281882 6.543571 30 H 1.960939 5.247593 7.680615 6.475651 7.569258 31 H 5.378303 2.029535 2.073502 3.689956 3.308104 32 H 2.724221 4.999607 7.363613 6.435309 7.404281 33 H 2.843131 3.580072 5.770924 5.171116 5.953381 34 H 3.236918 3.337149 4.712268 2.460251 3.809248 35 H 2.161558 4.769245 6.950465 5.266263 6.500147 36 H 2.214389 2.867243 4.901300 3.712061 4.690505 37 H 1.091653 3.297565 5.812601 4.979986 5.914809 38 H 5.004677 3.359272 3.433238 1.084937 2.130772 39 H 6.839777 3.929069 2.188684 2.126290 1.081817 26 27 28 29 30 26 H 0.000000 27 H 4.485654 0.000000 28 H 3.641441 3.747802 0.000000 29 H 8.692530 8.755832 8.821167 0.000000 30 H 8.173519 8.757354 9.261929 2.404829 0.000000 31 H 8.320960 11.343175 9.442654 6.938473 6.850491 32 H 4.641470 6.093253 6.342909 4.602289 3.555495 33 H 4.491608 6.911388 6.133743 4.998692 4.347288 34 H 7.973759 8.750829 7.486802 3.138854 4.811294 35 H 5.879378 6.097541 6.057263 2.906042 3.378339 36 H 8.721214 10.004219 9.300758 2.611589 3.149211 37 H 6.903431 8.495973 8.210333 3.230971 2.210538 38 H 8.819367 10.087658 8.095869 5.122845 6.671826 39 H 9.889433 11.892055 9.384950 7.328751 8.531579 31 32 33 34 35 31 H 0.000000 32 H 6.382556 0.000000 33 H 4.782861 1.793904 0.000000 34 H 5.283728 5.175995 4.550912 0.000000 35 H 6.651941 2.529037 3.051953 3.305854 0.000000 36 H 4.569350 4.827046 4.373421 2.809449 3.963896 37 H 4.810331 2.672117 2.539773 3.954185 3.027872 38 H 4.771686 6.755203 5.675857 2.099039 5.203057 39 H 4.222039 8.387754 6.947073 4.469969 7.337013 36 37 38 39 36 H 0.000000 37 H 2.393994 0.000000 38 H 4.041867 5.441907 0.000000 39 H 5.608209 6.954404 2.487452 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.814361 0.194973 -1.004990 2 15 0 -4.990292 -0.942522 0.641823 3 8 0 -3.748378 0.056472 0.368205 4 8 0 -1.378804 0.253110 -0.306267 5 8 0 -2.867671 -1.270761 -1.638994 6 8 0 -6.199200 0.020925 1.018680 7 8 0 -4.644168 -1.610320 2.062593 8 8 0 2.930222 3.089241 1.598368 9 8 0 1.248626 3.791714 -0.303226 10 8 0 1.296227 0.436621 0.807703 11 8 0 -3.187992 1.352408 -1.838260 12 8 0 -5.251711 -1.870492 -0.485853 13 8 0 3.109638 0.145958 -1.600065 14 8 0 5.766513 -3.454242 -0.658939 15 7 0 3.517344 -0.322580 0.620240 16 7 0 4.431263 -1.643440 -1.074037 17 6 0 -0.290250 0.979172 -0.927152 18 6 0 2.642123 0.764257 1.088380 19 6 0 0.619428 1.520277 0.156270 20 6 0 2.924852 2.171893 0.517158 21 6 0 1.710350 2.445167 -0.406804 22 6 0 3.644816 -0.555736 -0.752259 23 6 0 5.107632 -2.533884 -0.207690 24 6 0 4.134489 -1.151378 1.539064 25 6 0 4.906010 -2.204386 1.196682 26 1 0 -3.781877 -1.656958 -1.589035 27 1 0 -5.921348 0.841909 1.460461 28 1 0 -3.991039 -2.327608 1.983998 29 1 0 2.317317 3.803803 1.333291 30 1 0 1.743131 4.331491 -0.941585 31 1 0 4.523567 -1.827296 -2.067531 32 1 0 -0.693956 1.807563 -1.517729 33 1 0 0.264696 0.292276 -1.572367 34 1 0 2.800647 0.817335 2.169833 35 1 0 0.023076 2.075389 0.892698 36 1 0 3.877892 2.206977 -0.021387 37 1 0 1.949822 2.187892 -1.440326 38 1 0 3.953913 -0.888788 2.576140 39 1 0 5.380586 -2.825963 1.944176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3012922 0.0824793 0.0737662 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2763.8183241931 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45010853 A.U. after 12 cycles Convg = 0.8819D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005568670 RMS 0.000626077 Step number 28 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 3.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00190 0.00265 0.00371 0.00522 Eigenvalues --- 0.01131 0.01384 0.01938 0.02261 0.02469 Eigenvalues --- 0.02480 0.02599 0.02634 0.02669 0.02792 Eigenvalues --- 0.02827 0.02855 0.03396 0.03539 0.04133 Eigenvalues --- 0.04525 0.04572 0.05283 0.05376 0.05398 Eigenvalues --- 0.05469 0.05540 0.05620 0.05767 0.05836 Eigenvalues --- 0.05990 0.06533 0.06626 0.07565 0.07810 Eigenvalues --- 0.08696 0.11010 0.11623 0.13435 0.13861 Eigenvalues --- 0.14647 0.14930 0.15041 0.15249 0.15629 Eigenvalues --- 0.15886 0.15976 0.16001 0.16016 0.16199 Eigenvalues --- 0.16375 0.16579 0.16973 0.17830 0.18283 Eigenvalues --- 0.19044 0.19643 0.21171 0.21451 0.21874 Eigenvalues --- 0.22159 0.22276 0.22439 0.22739 0.23672 Eigenvalues --- 0.24238 0.24657 0.25027 0.25489 0.26506 Eigenvalues --- 0.28114 0.28188 0.30565 0.33632 0.33865 Eigenvalues --- 0.34215 0.34301 0.34338 0.34868 0.36730 Eigenvalues --- 0.37591 0.38726 0.41324 0.44057 0.44794 Eigenvalues --- 0.45217 0.48543 0.49310 0.50271 0.51256 Eigenvalues --- 0.51938 0.52050 0.53590 0.54721 0.57185 Eigenvalues --- 0.61036 0.61449 0.62743 0.66175 0.76377 Eigenvalues --- 0.77094 0.78278 0.91632 0.92780 0.93925 Eigenvalues --- 0.95108 0.96621 0.97648 0.99303 1.00008 Eigenvalues --- 1.026021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.859 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.38054 -0.38054 Cosine: 0.859 > 0.500 Length: 1.164 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.10641072 RMS(Int)= 0.00271832 Iteration 2 RMS(Cart)= 0.00513218 RMS(Int)= 0.00018048 Iteration 3 RMS(Cart)= 0.00001173 RMS(Int)= 0.00018035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14924 -0.00249 0.00195 -0.00114 0.00082 3.15005 R2 3.01908 -0.00131 0.00083 -0.00067 0.00016 3.01924 R3 3.01953 -0.00174 -0.00217 -0.00568 -0.00785 3.01168 R4 2.78605 -0.00094 -0.00016 -0.00120 -0.00136 2.78469 R5 3.05599 0.00084 -0.00351 -0.00357 -0.00708 3.04891 R6 3.00681 0.00111 0.00079 0.00263 0.00342 3.01022 R7 3.03790 -0.00121 0.00027 -0.00133 -0.00106 3.03684 R8 2.80363 -0.00126 0.00004 -0.00151 -0.00147 2.80216 R9 2.73692 -0.00011 -0.00125 -0.00216 -0.00341 2.73351 R10 1.87780 -0.00240 0.00071 -0.00335 -0.00263 1.87517 R11 1.83837 -0.00085 -0.00054 -0.00201 -0.00255 1.83582 R12 1.83922 -0.00067 -0.00041 -0.00166 -0.00206 1.83715 R13 2.67953 -0.00203 0.00031 -0.00467 -0.00436 2.67517 R14 1.84818 -0.00048 -0.00019 -0.00146 -0.00165 1.84653 R15 2.69715 0.00107 0.00059 0.00291 0.00350 2.70065 R16 1.83546 -0.00098 0.00048 -0.00130 -0.00082 1.83464 R17 2.67085 -0.00004 0.00346 0.00594 0.00941 2.68025 R18 2.71011 -0.00128 -0.00160 -0.00776 -0.00951 2.70060 R19 2.31255 -0.00021 0.00001 -0.00010 -0.00009 2.31246 R20 2.30268 -0.00014 0.00022 0.00059 0.00082 2.30350 R21 2.78142 -0.00040 -0.00291 -0.00638 -0.00929 2.77213 R22 2.64181 0.00030 -0.00012 0.00093 0.00081 2.64261 R23 2.61303 -0.00014 -0.00012 -0.00011 -0.00023 2.61280 R24 2.60833 -0.00085 -0.00033 -0.00209 -0.00243 2.60590 R25 2.67309 -0.00022 -0.00045 -0.00125 -0.00171 2.67139 R26 1.91726 -0.00023 -0.00033 -0.00086 -0.00119 1.91607 R27 2.86224 -0.00016 -0.00021 -0.00094 -0.00115 2.86109 R28 2.06836 -0.00006 -0.00017 -0.00066 -0.00083 2.06753 R29 2.06672 0.00002 0.00049 0.00109 0.00158 2.06830 R30 2.92002 0.00043 0.00106 0.00362 0.00487 2.92489 R31 2.06792 0.00004 0.00015 0.00035 0.00050 2.06842 R32 2.90464 0.00048 -0.00136 -0.00141 -0.00294 2.90170 R33 2.07535 0.00009 0.00060 0.00158 0.00218 2.07753 R34 2.92962 -0.00012 -0.00015 -0.00124 -0.00126 2.92836 R35 2.06970 0.00065 -0.00035 0.00140 0.00105 2.07075 R36 2.06293 -0.00068 -0.00018 -0.00211 -0.00229 2.06063 R37 2.75244 -0.00077 -0.00075 -0.00328 -0.00404 2.74841 R38 2.55029 -0.00007 0.00007 0.00008 0.00016 2.55044 R39 2.05023 -0.00027 -0.00039 -0.00115 -0.00154 2.04869 R40 2.04434 -0.00015 -0.00033 -0.00077 -0.00109 2.04324 A1 1.71758 0.00047 -0.00078 0.00323 0.00245 1.72003 A2 1.80494 -0.00107 0.00143 -0.00515 -0.00372 1.80122 A3 1.97026 0.00032 -0.00210 -0.00102 -0.00312 1.96714 A4 1.80996 0.00038 0.00098 0.00245 0.00343 1.81340 A5 2.03346 0.00029 -0.00182 0.00028 -0.00156 2.03191 A6 2.07995 -0.00038 0.00219 0.00029 0.00248 2.08243 A7 1.82296 -0.00045 0.00537 0.00375 0.00914 1.83210 A8 1.81399 0.00017 -0.00435 -0.00423 -0.00858 1.80541 A9 1.97480 -0.00043 0.00123 -0.00116 0.00010 1.97489 A10 1.77807 0.00051 0.00006 0.00376 0.00384 1.78191 A11 2.00963 0.00031 -0.00446 -0.00535 -0.00981 1.99982 A12 2.03741 -0.00008 0.00236 0.00373 0.00609 2.04350 A13 2.24103 -0.00557 0.00681 -0.01599 -0.00918 2.23185 A14 2.10146 -0.00097 0.00055 -0.00271 -0.00217 2.09930 A15 1.94685 0.00004 0.00354 0.00786 0.01140 1.95825 A16 1.98401 -0.00024 -0.00033 -0.00078 -0.00112 1.98290 A17 1.95980 -0.00040 0.00000 -0.00351 -0.00351 1.95628 A18 1.83759 0.00028 0.00119 0.00313 0.00432 1.84191 A19 1.88799 0.00057 -0.00160 0.00173 0.00013 1.88812 A20 1.94383 0.00046 -0.00288 -0.00462 -0.00902 1.93481 A21 2.08247 -0.00070 -0.00061 -0.00267 -0.00332 2.07915 A22 2.09052 0.00070 0.00053 0.00145 0.00195 2.09247 A23 2.10797 -0.00001 0.00025 0.00011 0.00032 2.10829 A24 2.24686 -0.00007 -0.00020 -0.00070 -0.00093 2.24593 A25 2.00747 0.00014 0.00023 0.00138 0.00161 2.00908 A26 2.02880 -0.00008 -0.00004 -0.00070 -0.00073 2.02807 A27 1.90060 0.00003 0.00145 0.00214 0.00359 1.90419 A28 1.91082 0.00004 0.00049 0.00145 0.00193 1.91275 A29 1.89592 0.00006 -0.00005 0.00062 0.00059 1.89651 A30 1.91463 -0.00013 -0.00030 -0.00116 -0.00147 1.91316 A31 1.91944 -0.00020 -0.00149 -0.00475 -0.00624 1.91320 A32 1.92217 0.00020 -0.00007 0.00174 0.00167 1.92383 A33 1.90913 0.00062 -0.00297 -0.00469 -0.00744 1.90169 A34 1.88810 -0.00039 -0.00032 -0.00297 -0.00385 1.88425 A35 1.92352 -0.00009 0.00092 0.00170 0.00277 1.92628 A36 2.03341 -0.00068 0.00184 -0.00000 0.00212 2.03553 A37 1.83796 0.00004 0.00194 0.00426 0.00611 1.84408 A38 1.86988 0.00053 -0.00128 0.00224 0.00093 1.87081 A39 1.91602 -0.00002 -0.00102 -0.00002 -0.00079 1.91523 A40 1.86098 0.00012 -0.00162 -0.00276 -0.00525 1.85573 A41 1.91092 0.00009 0.00323 0.00801 0.01148 1.92240 A42 1.95972 0.00003 -0.00056 -0.00094 -0.00106 1.95866 A43 1.91145 -0.00001 0.00098 0.00087 0.00163 1.91307 A44 1.90381 -0.00020 -0.00094 -0.00497 -0.00581 1.89800 A45 1.88406 -0.00016 0.00168 -0.00151 0.00010 1.88417 A46 1.92131 -0.00007 0.00005 -0.00147 -0.00133 1.91998 A47 1.92935 0.00009 -0.00111 0.00212 0.00094 1.93029 A48 1.81065 0.00008 -0.00121 -0.00118 -0.00273 1.80792 A49 1.94999 -0.00010 -0.00035 -0.00140 -0.00149 1.94850 A50 1.96382 0.00014 0.00100 0.00303 0.00413 1.96796 A51 1.88757 0.00045 -0.00118 0.00192 0.00118 1.88875 A52 1.95679 -0.00014 0.00129 -0.00024 0.00118 1.95797 A53 1.94123 0.00009 0.00020 0.00449 0.00453 1.94576 A54 1.80453 -0.00023 -0.00168 -0.00541 -0.00785 1.79669 A55 1.93982 -0.00006 0.00047 0.00101 0.00150 1.94132 A56 1.92929 -0.00012 0.00075 -0.00235 -0.00133 1.92795 A57 2.14678 -0.00002 0.00021 0.00042 0.00064 2.14741 A58 2.14067 -0.00000 -0.00014 -0.00047 -0.00061 2.14006 A59 1.99573 0.00002 -0.00007 0.00002 -0.00008 1.99565 A60 2.10273 -0.00018 -0.00010 -0.00070 -0.00079 2.10194 A61 2.21777 -0.00005 -0.00033 -0.00073 -0.00105 2.21672 A62 1.96268 0.00023 0.00043 0.00143 0.00184 1.96452 A63 2.15825 -0.00027 -0.00037 -0.00131 -0.00168 2.15658 A64 1.99964 -0.00004 0.00028 -0.00028 -0.00000 1.99964 A65 2.12528 0.00031 0.00009 0.00159 0.00168 2.12697 A66 2.09470 0.00010 -0.00002 0.00036 0.00034 2.09504 A67 2.06634 -0.00004 0.00037 0.00076 0.00113 2.06747 A68 2.12211 -0.00006 -0.00035 -0.00111 -0.00146 2.12065 D1 -2.35529 0.00005 -0.01278 -0.02836 -0.04113 -2.39642 D2 -0.49919 0.00034 -0.01165 -0.02600 -0.03765 -0.53683 D3 1.77215 -0.00073 -0.00917 -0.03018 -0.03935 1.73279 D4 -2.62564 0.00005 0.01615 0.04102 0.05718 -2.56847 D5 1.80560 0.00095 0.01466 0.04494 0.05960 1.86520 D6 -0.51607 0.00090 0.01220 0.04209 0.05430 -0.46177 D7 0.72937 -0.00054 -0.02850 -0.04358 -0.07208 0.65728 D8 2.51473 -0.00025 -0.02862 -0.04095 -0.06957 2.44516 D9 -1.47382 0.00021 -0.02846 -0.03796 -0.06641 -1.54022 D10 -2.15047 0.00079 0.05167 0.08100 0.13263 -2.01785 D11 2.27512 0.00033 0.05124 0.07711 0.12839 2.40351 D12 0.04807 0.00059 0.05065 0.07624 0.12689 0.17496 D13 -0.53262 -0.00036 0.01254 0.01347 0.02598 -0.50664 D14 1.35156 -0.00014 0.00952 0.01133 0.02086 1.37242 D15 -2.70914 0.00033 0.00976 0.01555 0.02533 -2.68381 D16 -1.38594 -0.00005 0.02609 0.03168 0.05777 -1.32817 D17 3.00614 0.00022 0.02162 0.02769 0.04932 3.05546 D18 0.80171 -0.00053 0.02581 0.02928 0.05509 0.85680 D19 2.60570 0.00020 0.00003 0.01462 0.01465 2.62035 D20 0.51243 0.00031 -0.00077 0.01387 0.01310 0.52552 D21 -1.58720 0.00001 -0.00095 0.01050 0.00955 -1.57765 D22 -2.24079 -0.00033 0.00227 -0.02093 -0.01846 -2.25925 D23 -0.27553 -0.00034 0.00176 -0.02387 -0.02228 -0.29781 D24 1.90481 -0.00016 0.00230 -0.01954 -0.01727 1.88754 D25 -2.76432 0.00029 -0.01431 0.00181 -0.01279 -2.77711 D26 1.54056 0.00038 -0.01230 0.00732 -0.00465 1.53591 D27 -0.62959 0.00058 -0.01439 0.00719 -0.00723 -0.63682 D28 -2.28162 0.00054 -0.02091 -0.03710 -0.05788 -2.33949 D29 -0.05031 -0.00017 -0.02086 -0.04242 -0.06294 -0.11325 D30 1.98877 0.00019 -0.02207 -0.04051 -0.06251 1.92625 D31 2.44737 0.00019 0.02362 0.04920 0.07273 2.52009 D32 0.32040 0.00009 0.02588 0.05203 0.07764 0.39804 D33 -1.73693 0.00022 0.02620 0.05525 0.08147 -1.65546 D34 1.18524 -0.00042 0.00470 -0.01178 -0.00725 1.17799 D35 -0.96204 0.00009 0.00620 -0.00393 0.00243 -0.95961 D36 -3.03105 -0.00020 0.00536 -0.00980 -0.00442 -3.03547 D37 -1.88519 -0.00013 0.00207 0.00590 0.00781 -1.87738 D38 2.25072 0.00039 0.00357 0.01375 0.01748 2.26820 D39 0.18171 0.00010 0.00274 0.00788 0.01063 0.19234 D40 0.06341 0.00037 -0.00279 0.01007 0.00726 0.07067 D41 -3.08247 -0.00002 -0.00298 0.00316 0.00016 -3.08231 D42 3.13311 0.00010 -0.00013 -0.00774 -0.00787 3.12524 D43 -0.01277 -0.00029 -0.00031 -0.01465 -0.01497 -0.02774 D44 3.09121 -0.00019 0.00157 -0.00998 -0.00842 3.08278 D45 -0.05356 -0.00019 0.00279 -0.00972 -0.00694 -0.06051 D46 0.02184 0.00014 -0.00105 0.00808 0.00704 0.02887 D47 -3.12293 0.00014 0.00017 0.00834 0.00852 -3.11442 D48 3.13958 -0.00016 0.00242 0.00583 0.00824 -3.13537 D49 0.00225 0.00023 0.00260 0.01272 0.01531 0.01756 D50 -0.01393 -0.00010 -0.00009 0.00385 0.00375 -0.01018 D51 3.13193 0.00029 0.00010 0.01073 0.01082 -3.14043 D52 3.14051 -0.00005 -0.00193 -0.00503 -0.00696 3.13355 D53 0.00062 -0.00002 -0.00317 -0.00306 -0.00623 -0.00561 D54 0.01095 -0.00011 0.00060 -0.00304 -0.00244 0.00851 D55 -3.12893 -0.00007 -0.00064 -0.00107 -0.00171 -3.13065 D56 1.19297 -0.00002 0.00740 0.00815 0.01588 1.20885 D57 -3.02334 0.00013 0.00433 0.00410 0.00813 -3.01520 D58 -0.90559 -0.00012 0.00346 -0.00223 0.00119 -0.90441 D59 -2.99930 -0.00003 0.00869 0.01053 0.01954 -2.97975 D60 -0.93242 0.00012 0.00562 0.00647 0.01180 -0.92062 D61 1.18532 -0.00012 0.00475 0.00014 0.00485 1.19017 D62 -0.88266 0.00001 0.00746 0.00891 0.01670 -0.86596 D63 1.18422 0.00016 0.00439 0.00485 0.00895 1.19317 D64 -2.98123 -0.00009 0.00351 -0.00148 0.00201 -2.97921 D65 1.80398 0.00001 0.00760 0.01257 0.02008 1.82406 D66 -0.23448 0.00012 0.00739 0.01548 0.02287 -0.21161 D67 -2.35433 -0.00005 0.00712 0.01332 0.02038 -2.33395 D68 -2.32105 0.00003 0.00472 0.00389 0.00858 -2.31247 D69 1.92367 0.00013 0.00451 0.00681 0.01137 1.93505 D70 -0.19617 -0.00003 0.00424 0.00465 0.00889 -0.18729 D71 -0.26946 0.00004 0.00738 0.01093 0.01836 -0.25110 D72 -2.30793 0.00014 0.00717 0.01384 0.02115 -2.28678 D73 1.85542 -0.00002 0.00690 0.01168 0.01866 1.87407 D74 -2.52615 0.00013 -0.02019 -0.03751 -0.05764 -2.58379 D75 -0.44863 0.00005 -0.02010 -0.03965 -0.05973 -0.50836 D76 1.62143 -0.00025 -0.01995 -0.04501 -0.06504 1.55640 D77 1.65796 0.00005 -0.01754 -0.03514 -0.05267 1.60529 D78 -2.54770 -0.00002 -0.01745 -0.03728 -0.05476 -2.60246 D79 -0.47764 -0.00032 -0.01730 -0.04265 -0.06007 -0.53771 D80 -0.46415 0.00019 -0.01776 -0.03217 -0.05002 -0.51417 D81 1.61337 0.00012 -0.01768 -0.03431 -0.05211 1.56127 D82 -2.59975 -0.00019 -0.01753 -0.03968 -0.05742 -2.65716 D83 0.42202 0.00032 0.00442 0.01589 0.02029 0.44231 D84 -1.60704 -0.00001 0.00616 0.01683 0.02283 -1.58422 D85 2.59879 0.00024 0.00619 0.01982 0.02608 2.62487 D86 2.43422 0.00015 0.00575 0.01289 0.01841 2.45262 D87 0.40515 -0.00018 0.00749 0.01382 0.02095 0.42610 D88 -1.67220 0.00007 0.00752 0.01681 0.02420 -1.64801 D89 -1.73841 0.00016 0.00510 0.01207 0.01709 -1.72133 D90 2.51570 -0.00017 0.00684 0.01301 0.01963 2.53533 D91 0.43835 0.00008 0.00687 0.01599 0.02288 0.46123 D92 -3.13269 -0.00012 0.00016 -0.00285 -0.00269 -3.13538 D93 0.00049 -0.00007 0.00021 -0.00184 -0.00164 -0.00114 D94 0.00706 -0.00015 0.00151 -0.00498 -0.00347 0.00359 D95 3.14024 -0.00010 0.00155 -0.00397 -0.00242 3.13782 D96 -0.01852 0.00010 0.00037 0.00254 0.00291 -0.01561 D97 3.13176 0.00005 0.00032 0.00149 0.00181 3.13357 D98 3.12647 0.00010 -0.00094 0.00227 0.00132 3.12780 D99 -0.00643 0.00005 -0.00099 0.00122 0.00023 -0.00621 Item Value Threshold Converged? Maximum Force 0.005569 0.002500 NO RMS Force 0.000626 0.001667 YES Maximum Displacement 0.601820 0.010000 NO RMS Displacement 0.105796 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.946892 0.000000 3 O 1.666936 1.613415 0.000000 4 O 1.597713 3.931558 2.474533 0.000000 5 O 1.593712 3.124510 2.555792 2.513161 0.000000 6 O 3.891344 1.592942 2.543321 5.006416 4.383185 7 O 4.034797 1.607027 2.528066 4.514181 4.198443 8 O 6.898789 8.868057 7.357923 5.465397 7.928845 9 O 5.437165 7.815413 6.204334 4.382183 6.654240 10 O 4.505956 6.486229 5.103187 2.911412 5.124872 11 O 1.473593 3.799693 2.616623 2.611379 2.647833 12 O 3.228713 1.482838 2.585203 4.397587 2.681436 13 O 6.077224 8.630571 7.254068 4.782264 6.323315 14 O 9.454024 11.342755 10.340029 8.154864 9.142693 15 N 6.619408 8.634833 7.344278 5.072650 6.933495 16 N 7.604310 9.801605 8.618632 6.267983 7.520849 17 C 2.641169 5.310465 3.790532 1.446510 3.524068 18 C 5.887262 7.869439 6.479099 4.301811 6.509455 19 C 3.863075 6.143081 4.598840 2.412067 4.828064 20 C 6.258862 8.499177 6.977426 4.786025 7.107449 21 C 5.085296 7.562292 5.980498 3.786697 6.049904 22 C 6.613954 8.910347 7.612453 5.202033 6.768824 23 C 8.523930 10.448273 9.370333 7.147829 8.360875 24 C 7.564829 9.268249 8.111036 6.018194 7.759601 25 C 8.444428 10.129494 9.063376 6.967075 8.426668 26 H 2.172466 2.596171 2.576143 3.312045 0.992295 27 H 3.946159 2.172759 2.559297 4.914568 4.760715 28 H 4.120598 2.168539 2.847123 4.375206 4.054308 29 H 6.652088 8.654294 7.106976 5.348230 7.822273 30 H 6.130063 8.630286 7.017745 5.157697 7.299393 31 H 7.844721 10.166319 8.997961 6.632427 7.659590 32 H 2.713824 5.506608 3.958009 2.085859 3.818291 33 H 3.125826 5.856838 4.464897 2.074489 3.542879 34 H 6.456733 8.121212 6.798892 4.868760 7.129535 35 H 3.909685 5.836369 4.289206 2.596794 5.102925 36 H 7.078895 9.450235 7.928069 5.636489 7.825679 37 H 5.198086 7.898279 6.340852 4.023446 5.986983 38 H 7.740425 9.200035 8.077055 6.173272 8.047679 39 H 9.268770 10.746896 9.768881 7.800388 9.204391 6 7 8 9 10 6 O 0.000000 7 O 2.488546 0.000000 8 O 9.593227 8.874364 0.000000 9 O 8.352234 8.275933 2.638571 0.000000 10 O 7.586998 6.538625 3.226183 3.544897 0.000000 11 O 4.245128 5.096302 7.190335 5.252679 5.287109 12 O 2.588712 2.636523 9.707151 8.563486 7.042636 13 O 9.786428 9.007795 4.337473 4.292354 3.013211 14 O 12.783050 11.291104 7.474482 8.547697 6.085570 15 N 9.844455 8.593495 3.591307 4.793493 2.348514 16 N 11.136977 9.932901 5.627964 6.345261 4.189919 17 C 6.255162 5.937589 4.580616 3.235111 2.407442 18 C 8.930406 7.833502 2.398032 3.620019 1.418328 19 C 7.035908 6.453488 3.117157 2.402552 1.429096 20 C 9.378601 8.641655 1.415638 2.473070 2.400227 21 C 8.355958 7.954216 2.430316 1.429124 2.373554 22 C 10.152951 9.083712 4.386272 4.985962 2.973365 23 C 11.842400 10.387702 6.288392 7.411846 4.918956 24 C 10.539480 9.014935 4.410809 6.020907 3.324790 25 C 11.487211 9.876926 5.666577 7.188397 4.475164 26 H 3.842010 3.773993 8.772224 7.509419 5.973084 27 H 0.971474 2.843772 9.085880 7.832840 7.361776 28 H 3.369386 0.972178 8.696272 8.290168 6.163344 29 H 9.243716 8.765906 0.977143 1.964818 3.581587 30 H 9.135830 9.172072 3.075809 0.970850 4.293396 31 H 11.503215 10.425966 6.322883 6.737036 4.863372 32 H 6.223321 6.334271 4.905640 2.977317 3.346024 33 H 6.939316 6.514353 4.998267 3.818129 2.581481 34 H 9.142016 7.881175 2.346111 4.170686 2.071322 35 H 6.562381 6.040289 3.088065 2.433260 2.081626 36 H 10.363596 9.640462 2.072741 3.080416 3.235128 37 H 8.748622 8.436039 3.318043 2.091152 2.883141 38 H 10.412793 8.789031 4.230409 6.134905 3.452332 39 H 12.123048 10.359670 6.417503 8.126472 5.334397 11 12 13 14 15 11 O 0.000000 12 O 4.071809 0.000000 13 O 6.504640 8.806363 0.000000 14 O 10.316883 11.294755 4.569771 0.000000 15 N 7.376388 9.022323 2.306274 4.060059 0.000000 16 N 8.312961 9.859269 2.284333 2.286889 2.333852 17 C 3.040917 5.724968 3.673429 7.597847 4.368014 18 C 6.556597 8.455265 2.792484 5.525201 1.466947 19 C 4.307760 6.782710 3.380725 7.218897 3.473068 20 C 6.594191 9.149009 2.926290 6.410659 2.565695 21 C 5.208492 8.166511 2.948809 7.165842 3.463664 22 C 7.250425 9.111276 1.223701 3.590985 1.398412 23 C 9.378086 10.514943 3.618507 1.218960 2.844111 24 C 8.470246 9.654342 3.548433 3.576026 1.382635 25 C 9.389589 10.364604 4.069618 2.394872 2.407592 26 H 3.107979 1.797602 7.296800 9.936088 7.812539 27 H 4.156575 3.393867 9.662339 12.844744 9.674434 28 H 5.369179 2.829700 8.590099 10.555894 8.069846 29 H 6.770187 9.545740 4.749061 8.276618 4.356480 30 H 5.797944 9.314666 4.436259 8.760516 5.217990 31 H 8.459877 10.106511 2.471466 2.482756 3.239947 32 H 2.539688 5.941467 4.259824 8.466976 5.229290 33 H 3.577009 6.026642 2.984627 6.836085 4.054764 34 H 7.202298 8.827897 3.839067 5.921373 2.053463 35 H 4.314251 6.692719 4.437442 8.113308 4.224556 36 H 7.351810 10.012186 2.688134 6.002214 2.634619 37 H 5.224006 8.325582 2.345052 6.847995 3.596261 38 H 8.690096 9.721151 4.384350 4.507454 2.081725 39 H 10.286850 10.990153 5.150827 2.703444 3.388012 16 17 18 19 20 16 N 0.000000 17 C 5.501564 0.000000 18 C 3.690775 3.583055 0.000000 19 C 5.128259 1.514025 2.344626 0.000000 20 C 4.394390 3.729104 1.547785 2.413502 0.000000 21 C 4.959127 2.531521 2.433886 1.535512 1.549622 22 C 1.378984 4.318169 2.470723 3.804378 3.088665 23 C 1.413636 6.560504 4.309115 6.070891 5.236455 24 C 2.675801 5.536126 2.466796 4.621981 3.688125 25 C 2.385606 6.507307 3.730484 5.773018 4.857529 26 H 8.411466 4.444354 7.374904 5.697863 8.015078 27 H 11.115479 6.065723 8.648272 6.710428 8.988019 28 H 9.326061 5.802444 7.436599 6.278264 8.386243 29 H 6.314037 4.433029 3.075288 3.065570 1.923469 30 H 6.541391 3.899448 4.204722 3.222640 2.861229 31 H 1.013941 5.804259 4.489436 5.636545 5.014846 32 H 6.293634 1.094088 4.367969 2.145110 4.162822 33 H 4.751235 1.094495 3.635430 2.145446 3.896614 34 H 4.386091 4.366363 1.094563 3.019514 2.143610 35 H 6.097699 2.149008 2.898602 1.099383 2.886877 36 H 4.021098 4.466635 2.201673 3.334120 1.095794 37 H 4.570695 2.610614 2.967947 2.181618 2.184470 38 H 3.757212 5.826489 2.581229 4.754978 3.840254 39 H 3.376329 7.451139 4.591396 6.682937 5.756672 21 22 23 24 25 21 C 0.000000 22 C 3.590821 0.000000 23 C 6.032316 2.517279 0.000000 24 C 4.755989 2.418075 2.429378 0.000000 25 C 5.867667 2.845982 1.454394 1.349637 0.000000 26 H 6.969477 7.698409 9.185804 8.566127 9.214265 27 H 7.970693 10.049801 11.846247 10.403318 11.432001 28 H 7.808737 8.566903 9.694960 8.395161 9.179853 29 H 2.293164 5.008511 7.091734 5.287840 6.548584 30 H 1.962346 5.238336 7.673573 6.479602 7.570874 31 H 5.382296 2.028899 2.071738 3.689639 3.305765 32 H 2.714942 5.086505 7.444010 6.469419 7.454919 33 H 2.839968 3.700612 5.882433 5.242222 6.038852 34 H 3.228983 3.336446 4.713162 2.465106 3.814272 35 H 2.156746 4.773447 6.937011 5.226637 6.467758 36 H 2.217143 2.858525 4.901850 3.725024 4.702475 37 H 1.090440 3.288491 5.802941 4.970967 5.905796 38 H 5.005410 3.358917 3.431292 1.084120 2.131140 39 H 6.841468 3.927176 2.187005 2.125023 1.081239 26 27 28 29 30 26 H 0.000000 27 H 4.392084 0.000000 28 H 3.701975 3.750378 0.000000 29 H 8.648007 8.675445 8.692419 0.000000 30 H 8.177590 8.618907 9.193866 2.417788 0.000000 31 H 8.556826 11.521767 9.833622 6.930201 6.834470 32 H 4.687601 5.962173 6.350316 4.552622 3.518038 33 H 4.528511 6.867356 6.264355 4.990752 4.320692 34 H 7.926224 8.815237 7.473862 3.142996 4.813877 35 H 5.863821 6.118345 5.975712 2.857190 3.388623 36 H 8.768561 9.997951 9.351013 2.606777 3.142929 37 H 6.952009 8.442935 8.261906 3.238829 2.217732 38 H 8.801240 10.225201 8.184901 5.133420 6.680757 39 H 9.938186 12.083489 9.616204 7.336267 8.536082 31 32 33 34 35 31 H 0.000000 32 H 6.504242 0.000000 33 H 4.929455 1.795272 0.000000 34 H 5.283177 5.151699 4.565233 0.000000 35 H 6.671072 2.530914 3.050795 3.230914 0.000000 36 H 4.554315 4.844219 4.424386 2.818583 3.931758 37 H 4.803800 2.698099 2.541894 3.938162 3.033988 38 H 4.770545 6.761981 5.721235 2.106096 5.144565 39 H 4.219193 8.427878 7.022258 4.475480 7.294909 36 37 38 39 36 H 0.000000 37 H 2.400108 0.000000 38 H 4.060783 5.432111 0.000000 39 H 5.624765 6.945156 2.487004 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.832121 0.111513 -1.010064 2 15 0 -5.043513 -0.914612 0.645529 3 8 0 -3.763901 0.028567 0.369639 4 8 0 -1.392267 0.177137 -0.320718 5 8 0 -2.910800 -1.370055 -1.592030 6 8 0 -6.266256 0.091345 0.819926 7 8 0 -4.812004 -1.427433 2.150837 8 8 0 2.815658 3.076832 1.617246 9 8 0 1.158847 3.740186 -0.326203 10 8 0 1.315455 0.360927 0.733220 11 8 0 -3.197053 1.246944 -1.875567 12 8 0 -5.240454 -1.949907 -0.397634 13 8 0 3.215915 0.194433 -1.599156 14 8 0 5.968706 -3.319650 -0.621318 15 7 0 3.568840 -0.292203 0.627395 16 7 0 4.588703 -1.548283 -1.054570 17 6 0 -0.321879 0.929561 -0.937580 18 6 0 2.636325 0.747590 1.075925 19 6 0 0.603835 1.449902 0.141573 20 6 0 2.873187 2.175353 0.527266 21 6 0 1.666493 2.407343 -0.416873 22 6 0 3.748095 -0.500242 -0.743787 23 6 0 5.261197 -2.431076 -0.178903 24 6 0 4.177841 -1.117894 1.554236 25 6 0 4.995274 -2.138738 1.220770 26 1 0 -3.809435 -1.773141 -1.471091 27 1 0 -6.008819 0.959360 1.172117 28 1 0 -4.132142 -2.120588 2.200388 29 1 0 2.193809 3.779090 1.343482 30 1 0 1.648762 4.294374 -0.955018 31 1 0 4.727815 -1.708890 -2.045999 32 1 0 -0.740517 1.770101 -1.499063 33 1 0 0.232138 0.265084 -1.607994 34 1 0 2.748964 0.796197 2.163592 35 1 0 0.018023 1.979520 0.906407 36 1 0 3.836584 2.255333 0.011287 37 1 0 1.930203 2.149384 -1.443018 38 1 0 3.949205 -0.881751 2.587327 39 1 0 5.460140 -2.759579 1.974118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3115390 0.0803302 0.0725802 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2760.3319068046 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45045764 A.U. after 12 cycles Convg = 0.9045D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003846495 RMS 0.000465411 Step number 29 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 4.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00182 0.00267 0.00346 0.00526 Eigenvalues --- 0.01129 0.01384 0.01663 0.02164 0.02442 Eigenvalues --- 0.02479 0.02599 0.02643 0.02669 0.02794 Eigenvalues --- 0.02833 0.02854 0.03401 0.03602 0.04144 Eigenvalues --- 0.04447 0.04579 0.05258 0.05381 0.05408 Eigenvalues --- 0.05469 0.05518 0.05564 0.05779 0.05835 Eigenvalues --- 0.06015 0.06508 0.06626 0.07564 0.07837 Eigenvalues --- 0.08714 0.10852 0.11664 0.13411 0.13873 Eigenvalues --- 0.14703 0.14978 0.15026 0.15226 0.15695 Eigenvalues --- 0.15929 0.15998 0.16002 0.16022 0.16279 Eigenvalues --- 0.16346 0.16574 0.16908 0.17753 0.18255 Eigenvalues --- 0.18917 0.19685 0.21182 0.21450 0.21765 Eigenvalues --- 0.22171 0.22239 0.22446 0.22771 0.23685 Eigenvalues --- 0.24243 0.24652 0.25026 0.25473 0.26906 Eigenvalues --- 0.27916 0.28211 0.30505 0.33632 0.33910 Eigenvalues --- 0.34225 0.34305 0.34470 0.34796 0.37187 Eigenvalues --- 0.38068 0.38660 0.41551 0.44210 0.44934 Eigenvalues --- 0.48466 0.48546 0.49310 0.50741 0.51423 Eigenvalues --- 0.51938 0.52252 0.53701 0.55157 0.57463 Eigenvalues --- 0.61035 0.61408 0.62730 0.66124 0.76260 Eigenvalues --- 0.77089 0.78358 0.91066 0.92715 0.93907 Eigenvalues --- 0.95270 0.97323 0.99010 1.00001 1.00309 Eigenvalues --- 1.048671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.823 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.22403 -0.22403 Cosine: 0.823 > 0.500 Length: 1.215 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.08566195 RMS(Int)= 0.00187348 Iteration 2 RMS(Cart)= 0.00325246 RMS(Int)= 0.00005600 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00005591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15005 0.00076 0.00018 0.00264 0.00283 3.15288 R2 3.01924 -0.00098 0.00004 -0.00004 -0.00000 3.01924 R3 3.01168 -0.00109 -0.00176 -0.00337 -0.00512 3.00655 R4 2.78469 0.00025 -0.00030 -0.00014 -0.00044 2.78425 R5 3.04891 0.00385 -0.00159 0.00209 0.00050 3.04942 R6 3.01022 0.00007 0.00077 0.00227 0.00304 3.01326 R7 3.03684 -0.00140 -0.00024 -0.00082 -0.00106 3.03578 R8 2.80216 0.00027 -0.00033 0.00003 -0.00030 2.80186 R9 2.73351 0.00077 -0.00076 0.00105 0.00029 2.73380 R10 1.87517 0.00010 -0.00059 -0.00014 -0.00073 1.87443 R11 1.83582 0.00048 -0.00057 0.00011 -0.00046 1.83536 R12 1.83715 0.00051 -0.00046 0.00037 -0.00010 1.83705 R13 2.67517 -0.00054 -0.00098 -0.00230 -0.00327 2.67190 R14 1.84653 0.00007 -0.00037 -0.00055 -0.00092 1.84561 R15 2.70065 -0.00045 0.00078 -0.00102 -0.00024 2.70042 R16 1.83464 -0.00058 -0.00018 -0.00111 -0.00129 1.83335 R17 2.68025 -0.00097 0.00211 0.00030 0.00242 2.68268 R18 2.70060 0.00023 -0.00213 -0.00187 -0.00406 2.69654 R19 2.31246 -0.00074 -0.00002 -0.00085 -0.00087 2.31159 R20 2.30350 -0.00037 0.00018 -0.00025 -0.00007 2.30343 R21 2.77213 0.00094 -0.00208 0.00005 -0.00203 2.77010 R22 2.64261 0.00109 0.00018 0.00238 0.00256 2.64518 R23 2.61280 0.00024 -0.00005 0.00047 0.00043 2.61323 R24 2.60590 0.00026 -0.00054 -0.00025 -0.00080 2.60510 R25 2.67139 0.00028 -0.00038 0.00037 -0.00001 2.67137 R26 1.91607 0.00028 -0.00027 0.00022 -0.00004 1.91603 R27 2.86109 0.00009 -0.00026 0.00014 -0.00012 2.86098 R28 2.06753 0.00004 -0.00019 -0.00021 -0.00039 2.06713 R29 2.06830 -0.00029 0.00035 -0.00040 -0.00005 2.06825 R30 2.92489 0.00016 0.00109 0.00144 0.00260 2.92749 R31 2.06842 -0.00003 0.00011 -0.00008 0.00003 2.06845 R32 2.90170 0.00077 -0.00066 0.00114 0.00041 2.90211 R33 2.07753 -0.00015 0.00049 0.00028 0.00076 2.07830 R34 2.92836 -0.00004 -0.00028 0.00010 -0.00016 2.92820 R35 2.07075 0.00033 0.00024 0.00114 0.00138 2.07213 R36 2.06063 0.00008 -0.00051 -0.00023 -0.00074 2.05989 R37 2.74841 0.00049 -0.00090 -0.00024 -0.00115 2.74726 R38 2.55044 -0.00011 0.00004 -0.00020 -0.00016 2.55028 R39 2.04869 0.00027 -0.00035 0.00025 -0.00010 2.04859 R40 2.04324 0.00025 -0.00024 0.00035 0.00010 2.04335 A1 1.72003 -0.00063 0.00055 -0.00181 -0.00127 1.71876 A2 1.80122 0.00185 -0.00083 0.00742 0.00659 1.80780 A3 1.96714 -0.00024 -0.00070 -0.00182 -0.00252 1.96462 A4 1.81340 -0.00029 0.00077 -0.00015 0.00062 1.81402 A5 2.03191 0.00017 -0.00035 -0.00115 -0.00151 2.03040 A6 2.08243 -0.00068 0.00056 -0.00162 -0.00106 2.08136 A7 1.83210 -0.00058 0.00205 0.00227 0.00432 1.83642 A8 1.80541 0.00050 -0.00192 -0.00140 -0.00332 1.80209 A9 1.97489 0.00042 0.00002 0.00166 0.00168 1.97657 A10 1.78191 -0.00013 0.00086 -0.00002 0.00084 1.78276 A11 1.99982 0.00053 -0.00220 -0.00000 -0.00220 1.99762 A12 2.04350 -0.00078 0.00136 -0.00235 -0.00098 2.04252 A13 2.23185 0.00070 -0.00206 -0.00042 -0.00247 2.22938 A14 2.09930 -0.00026 -0.00049 -0.00185 -0.00233 2.09696 A15 1.95825 0.00000 0.00255 0.00289 0.00544 1.96370 A16 1.98290 -0.00014 -0.00025 -0.00189 -0.00214 1.98075 A17 1.95628 0.00021 -0.00079 0.00042 -0.00036 1.95592 A18 1.84191 -0.00056 0.00097 -0.00161 -0.00065 1.84126 A19 1.88812 0.00034 0.00003 0.00044 0.00047 1.88859 A20 1.93481 0.00064 -0.00202 0.00045 -0.00202 1.93279 A21 2.07915 0.00025 -0.00074 0.00033 -0.00047 2.07868 A22 2.09247 -0.00011 0.00044 -0.00066 -0.00028 2.09219 A23 2.10829 -0.00016 0.00007 -0.00076 -0.00073 2.10757 A24 2.24593 0.00017 -0.00021 0.00080 0.00058 2.24651 A25 2.00908 -0.00011 0.00036 -0.00013 0.00024 2.00932 A26 2.02807 -0.00007 -0.00016 -0.00066 -0.00082 2.02725 A27 1.90419 -0.00031 0.00081 -0.00048 0.00033 1.90452 A28 1.91275 0.00002 0.00043 -0.00062 -0.00019 1.91256 A29 1.89651 0.00003 0.00013 -0.00006 0.00007 1.89658 A30 1.91316 0.00017 -0.00033 0.00123 0.00090 1.91406 A31 1.91320 0.00019 -0.00140 -0.00047 -0.00187 1.91133 A32 1.92383 -0.00010 0.00037 0.00037 0.00074 1.92457 A33 1.90169 0.00074 -0.00167 0.00350 0.00190 1.90359 A34 1.88425 -0.00020 -0.00086 -0.00233 -0.00334 1.88090 A35 1.92628 -0.00019 0.00062 -0.00119 -0.00054 1.92574 A36 2.03553 -0.00059 0.00048 -0.00095 -0.00039 2.03514 A37 1.84408 -0.00013 0.00137 -0.00052 0.00082 1.84490 A38 1.87081 0.00036 0.00021 0.00143 0.00163 1.87244 A39 1.91523 0.00032 -0.00018 0.00101 0.00094 1.91616 A40 1.85573 -0.00042 -0.00118 -0.00318 -0.00463 1.85109 A41 1.92240 -0.00012 0.00257 0.00151 0.00414 1.92654 A42 1.95866 0.00036 -0.00024 0.00191 0.00180 1.96046 A43 1.91307 -0.00016 0.00036 0.00032 0.00062 1.91369 A44 1.89800 0.00001 -0.00130 -0.00164 -0.00291 1.89510 A45 1.88417 -0.00019 0.00002 -0.00353 -0.00353 1.88064 A46 1.91998 -0.00014 -0.00030 -0.00031 -0.00058 1.91940 A47 1.93029 0.00021 0.00021 0.00340 0.00358 1.93387 A48 1.80792 0.00026 -0.00061 -0.00094 -0.00166 1.80625 A49 1.94850 -0.00013 -0.00033 0.00009 -0.00016 1.94833 A50 1.96796 -0.00002 0.00093 0.00079 0.00174 1.96970 A51 1.88875 0.00041 0.00026 0.00396 0.00436 1.89311 A52 1.95797 -0.00013 0.00026 0.00060 0.00093 1.95890 A53 1.94576 -0.00001 0.00101 0.00104 0.00200 1.94776 A54 1.79669 -0.00016 -0.00176 -0.00261 -0.00463 1.79205 A55 1.94132 -0.00011 0.00034 -0.00263 -0.00229 1.93903 A56 1.92795 -0.00000 -0.00030 -0.00059 -0.00083 1.92712 A57 2.14741 0.00009 0.00014 0.00042 0.00055 2.14797 A58 2.14006 0.00009 -0.00014 0.00009 -0.00005 2.14001 A59 1.99565 -0.00018 -0.00002 -0.00055 -0.00057 1.99508 A60 2.10194 0.00001 -0.00018 -0.00012 -0.00030 2.10164 A61 2.21672 0.00009 -0.00024 0.00045 0.00022 2.21694 A62 1.96452 -0.00010 0.00041 -0.00032 0.00008 1.96460 A63 2.15658 0.00017 -0.00038 0.00047 0.00011 2.15668 A64 1.99964 -0.00019 -0.00000 -0.00102 -0.00103 1.99861 A65 2.12697 0.00002 0.00038 0.00055 0.00092 2.12788 A66 2.09504 0.00010 0.00008 0.00025 0.00033 2.09537 A67 2.06747 -0.00016 0.00025 -0.00044 -0.00019 2.06728 A68 2.12065 0.00006 -0.00033 0.00019 -0.00014 2.12051 D1 -2.39642 -0.00066 -0.00922 -0.02525 -0.03447 -2.43089 D2 -0.53683 -0.00074 -0.00843 -0.02425 -0.03269 -0.56952 D3 1.73279 -0.00038 -0.00882 -0.02198 -0.03080 1.70199 D4 -2.56847 0.00138 0.01281 0.03119 0.04399 -2.52447 D5 1.86520 -0.00032 0.01335 0.02393 0.03729 1.90248 D6 -0.46177 0.00075 0.01216 0.02723 0.03940 -0.42237 D7 0.65728 0.00035 -0.01615 -0.03416 -0.05031 0.60697 D8 2.44516 0.00014 -0.01559 -0.03388 -0.04946 2.39569 D9 -1.54022 -0.00046 -0.01488 -0.03700 -0.05187 -1.59209 D10 -2.01785 0.00012 0.02971 0.05902 0.08872 -1.92912 D11 2.40351 0.00028 0.02876 0.05879 0.08756 2.49107 D12 0.17496 0.00063 0.02843 0.06170 0.09014 0.26510 D13 -0.50664 -0.00010 0.00582 0.00858 0.01440 -0.49225 D14 1.37242 0.00022 0.00467 0.00777 0.01245 1.38487 D15 -2.68381 -0.00054 0.00567 0.00479 0.01046 -2.67335 D16 -1.32817 -0.00053 0.01294 0.01599 0.02893 -1.29924 D17 3.05546 -0.00002 0.01105 0.01399 0.02504 3.08050 D18 0.85680 -0.00010 0.01234 0.01550 0.02784 0.88464 D19 2.62035 0.00016 0.00328 0.01183 0.01511 2.63546 D20 0.52552 0.00013 0.00293 0.01099 0.01392 0.53944 D21 -1.57765 0.00022 0.00214 0.01095 0.01309 -1.56456 D22 -2.25925 -0.00039 -0.00414 -0.03477 -0.03884 -2.29809 D23 -0.29781 -0.00025 -0.00499 -0.03789 -0.04294 -0.34075 D24 1.88754 -0.00023 -0.00387 -0.03469 -0.03856 1.84898 D25 -2.77711 0.00041 -0.00286 0.03017 0.02721 -2.74990 D26 1.53591 0.00044 -0.00104 0.03070 0.02975 1.56566 D27 -0.63682 0.00055 -0.00162 0.03023 0.02861 -0.60821 D28 -2.33949 0.00041 -0.01297 -0.00613 -0.01906 -2.35856 D29 -0.11325 0.00004 -0.01410 -0.00656 -0.02056 -0.13381 D30 1.92625 0.00025 -0.01401 -0.00686 -0.02084 1.90541 D31 2.52009 0.00017 0.01629 0.01464 0.03092 2.55101 D32 0.39804 -0.00019 0.01739 0.01369 0.03101 0.42904 D33 -1.65546 0.00010 0.01825 0.01665 0.03493 -1.62053 D34 1.17799 -0.00011 -0.00162 -0.00093 -0.00260 1.17539 D35 -0.95961 -0.00001 0.00054 0.00002 0.00060 -0.95901 D36 -3.03547 -0.00002 -0.00099 -0.00084 -0.00182 -3.03730 D37 -1.87738 0.00008 0.00175 0.01335 0.01506 -1.86232 D38 2.26820 0.00018 0.00392 0.01430 0.01826 2.28646 D39 0.19234 0.00016 0.00238 0.01344 0.01583 0.20817 D40 0.07067 0.00031 0.00163 0.01335 0.01497 0.08564 D41 -3.08231 0.00014 0.00004 0.00945 0.00948 -3.07283 D42 3.12524 0.00012 -0.00176 -0.00106 -0.00282 3.12242 D43 -0.02774 -0.00005 -0.00335 -0.00496 -0.00831 -0.03606 D44 3.08278 -0.00012 -0.00189 -0.01019 -0.01208 3.07070 D45 -0.06051 -0.00017 -0.00156 -0.01175 -0.01331 -0.07382 D46 0.02887 0.00005 0.00158 0.00428 0.00586 0.03473 D47 -3.11442 0.00000 0.00191 0.00272 0.00463 -3.10979 D48 -3.13537 -0.00015 0.00185 -0.00067 0.00118 -3.13419 D49 0.01756 0.00002 0.00343 0.00321 0.00664 0.02420 D50 -0.01018 -0.00010 0.00084 0.00018 0.00102 -0.00916 D51 -3.14043 0.00007 0.00242 0.00406 0.00648 -3.13395 D52 3.13355 0.00007 -0.00156 0.00186 0.00030 3.13385 D53 -0.00561 0.00001 -0.00140 -0.00036 -0.00176 -0.00737 D54 0.00851 0.00002 -0.00055 0.00100 0.00045 0.00896 D55 -3.13065 -0.00003 -0.00038 -0.00122 -0.00161 -3.13226 D56 1.20885 0.00004 0.00356 0.01588 0.01954 1.22839 D57 -3.01520 -0.00006 0.00182 0.01376 0.01549 -2.99971 D58 -0.90441 0.00009 0.00027 0.01317 0.01343 -0.89098 D59 -2.97975 -0.00003 0.00438 0.01557 0.02005 -2.95970 D60 -0.92062 -0.00012 0.00264 0.01346 0.01600 -0.90462 D61 1.19017 0.00002 0.00109 0.01286 0.01394 1.20412 D62 -0.86596 0.00008 0.00374 0.01651 0.02036 -0.84560 D63 1.19317 -0.00002 0.00201 0.01440 0.01631 1.20948 D64 -2.97921 0.00013 0.00045 0.01380 0.01425 -2.96497 D65 1.82406 -0.00015 0.00450 -0.00575 -0.00129 1.82277 D66 -0.21161 -0.00003 0.00512 -0.00342 0.00169 -0.20992 D67 -2.33395 -0.00009 0.00457 -0.00383 0.00071 -2.33323 D68 -2.31247 0.00025 0.00192 -0.00367 -0.00175 -2.31422 D69 1.93505 0.00037 0.00255 -0.00133 0.00123 1.93627 D70 -0.18729 0.00030 0.00199 -0.00174 0.00025 -0.18704 D71 -0.25110 -0.00002 0.00411 -0.00388 0.00025 -0.25086 D72 -2.28678 0.00010 0.00474 -0.00154 0.00323 -2.28355 D73 1.87407 0.00004 0.00418 -0.00195 0.00225 1.87632 D74 -2.58379 0.00041 -0.01291 -0.01585 -0.02873 -2.61253 D75 -0.50836 0.00036 -0.01338 -0.01472 -0.02807 -0.53643 D76 1.55640 0.00022 -0.01457 -0.01813 -0.03271 1.52369 D77 1.60529 0.00009 -0.01180 -0.01615 -0.02794 1.57735 D78 -2.60246 0.00004 -0.01227 -0.01502 -0.02728 -2.62974 D79 -0.53771 -0.00011 -0.01346 -0.01843 -0.03192 -0.56962 D80 -0.51417 0.00005 -0.01121 -0.01666 -0.02789 -0.54206 D81 1.56127 0.00000 -0.01167 -0.01553 -0.02723 1.53404 D82 -2.65716 -0.00014 -0.01286 -0.01894 -0.03186 -2.68903 D83 0.44231 0.00037 0.00455 0.01895 0.02349 0.46580 D84 -1.58422 0.00003 0.00511 0.01552 0.02058 -1.56363 D85 2.62487 0.00026 0.00584 0.02031 0.02618 2.65104 D86 2.45262 0.00022 0.00412 0.01426 0.01832 2.47095 D87 0.42610 -0.00012 0.00469 0.01083 0.01542 0.44151 D88 -1.64801 0.00011 0.00542 0.01562 0.02101 -1.62700 D89 -1.72133 0.00021 0.00383 0.01419 0.01800 -1.70333 D90 2.53533 -0.00012 0.00440 0.01076 0.01509 2.55042 D91 0.46123 0.00010 0.00513 0.01555 0.02068 0.48191 D92 -3.13538 -0.00008 -0.00060 -0.00322 -0.00382 -3.13920 D93 -0.00114 -0.00009 -0.00037 -0.00421 -0.00458 -0.00572 D94 0.00359 -0.00002 -0.00078 -0.00082 -0.00160 0.00199 D95 3.13782 -0.00003 -0.00054 -0.00181 -0.00236 3.13547 D96 -0.01561 -0.00001 0.00065 -0.00114 -0.00049 -0.01610 D97 3.13357 -0.00001 0.00041 -0.00011 0.00029 3.13386 D98 3.12780 0.00004 0.00030 0.00054 0.00083 3.12863 D99 -0.00621 0.00005 0.00005 0.00156 0.00161 -0.00459 Item Value Threshold Converged? Maximum Force 0.003846 0.002500 NO RMS Force 0.000465 0.001667 YES Maximum Displacement 0.526904 0.010000 NO RMS Displacement 0.086030 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.946694 0.000000 3 O 1.668432 1.613682 0.000000 4 O 1.597713 3.942572 2.474337 0.000000 5 O 1.591000 3.142346 2.561534 2.511637 0.000000 6 O 3.854269 1.594548 2.549020 5.001079 4.354086 7 O 4.060549 1.606465 2.524521 4.565055 4.269494 8 O 6.871071 8.808818 7.294954 5.437973 7.908858 9 O 5.421800 7.757186 6.148072 4.369306 6.656754 10 O 4.516189 6.530968 5.127397 2.923037 5.126389 11 O 1.473360 3.783023 2.615524 2.609968 2.644442 12 O 3.239739 1.482679 2.586726 4.397244 2.698379 13 O 6.151648 8.744277 7.331737 4.857677 6.436641 14 O 9.510267 11.497646 10.433236 8.207877 9.225937 15 N 6.655448 8.718755 7.393434 5.109968 6.981074 16 N 7.668094 9.939733 8.705977 6.330276 7.617732 17 C 2.639535 5.309630 3.776430 1.446662 3.540853 18 C 5.898442 7.903007 6.490804 4.313722 6.522675 19 C 3.866133 6.140681 4.586349 2.412421 4.833397 20 C 6.260531 8.493015 6.957464 4.788623 7.124050 21 C 5.085085 7.545835 5.954511 3.787096 6.067769 22 C 6.672208 9.022945 7.684464 5.261402 6.855632 23 C 8.573635 10.584189 9.451619 7.195956 8.432992 24 C 7.585559 9.349126 8.153309 6.039323 7.781971 25 C 8.472734 10.235434 9.121576 6.995225 8.461612 26 H 2.173382 2.600248 2.570997 3.298511 0.991907 27 H 3.892815 2.172642 2.560984 4.902990 4.719375 28 H 4.157389 2.167748 2.828897 4.425498 4.155269 29 H 6.639971 8.599184 7.053738 5.337430 7.818960 30 H 6.099396 8.557714 6.947826 5.134535 7.293105 31 H 7.924328 10.323943 9.100784 6.708123 7.784127 32 H 2.714662 5.481186 3.926279 2.085697 3.847889 33 H 3.118138 5.875038 4.461530 2.074654 3.564266 34 H 6.450383 8.131619 6.790967 4.861649 7.115744 35 H 3.915919 5.812167 4.264891 2.592176 5.098923 36 H 7.093615 9.460726 7.920641 5.652594 7.865373 37 H 5.206677 7.899009 6.327894 4.031531 6.022480 38 H 7.742737 9.252921 8.097545 6.175748 8.040620 39 H 9.286965 10.847242 9.820426 7.818625 9.222141 6 7 8 9 10 6 O 0.000000 7 O 2.490203 0.000000 8 O 9.536541 8.819533 0.000000 9 O 8.262488 8.213431 2.645071 0.000000 10 O 7.636323 6.643873 3.220797 3.550474 0.000000 11 O 4.167605 5.086372 7.173209 5.240918 5.290999 12 O 2.588122 2.635113 9.648979 8.535016 7.051668 13 O 9.851268 9.193293 4.330168 4.282786 3.020024 14 O 12.913387 11.569621 7.479666 8.545655 6.078570 15 N 9.919840 8.756004 3.587833 4.794602 2.350258 16 N 11.239602 10.173057 5.628088 6.340517 4.186955 17 C 6.218697 5.972932 4.563798 3.224111 2.406452 18 C 8.966743 7.920541 2.394736 3.626552 1.419610 19 C 7.024548 6.477656 3.097887 2.406412 1.426950 20 C 9.358614 8.664066 1.413907 2.473670 2.399464 21 C 8.311253 7.959017 2.428365 1.429000 2.367935 22 C 10.232767 9.281287 4.383542 4.981335 2.974228 23 C 11.958297 10.637314 6.293047 7.410975 4.912279 24 C 10.628490 9.186565 4.415677 6.026508 3.319497 25 C 11.594956 10.090400 5.673874 7.192279 4.467172 26 H 3.813939 3.812497 8.729512 7.501338 5.959106 27 H 0.971230 2.850147 9.027802 7.719386 7.417587 28 H 3.371663 0.972127 8.620146 8.227070 6.255460 29 H 9.184683 8.701980 0.976657 1.976336 3.597439 30 H 9.017696 9.099845 3.111604 0.970167 4.293319 31 H 11.611244 10.686990 6.321800 6.729599 4.862456 32 H 6.144902 6.324409 4.882674 2.955637 3.343430 33 H 6.907883 6.592417 4.997985 3.812438 2.571266 34 H 9.175694 7.937771 2.343952 4.180666 2.072068 35 H 6.551751 6.012641 3.044374 2.444004 2.082999 36 H 10.347702 9.685670 2.074304 3.074927 3.235107 37 H 8.704330 8.468236 3.320506 2.092129 2.859887 38 H 10.492655 8.923017 4.236185 6.143617 3.446236 39 H 12.236851 10.572655 6.428011 8.132643 5.324402 11 12 13 14 15 11 O 0.000000 12 O 4.094827 0.000000 13 O 6.539194 8.924734 0.000000 14 O 10.332551 11.415784 4.568697 0.000000 15 N 7.391383 9.076110 2.307439 4.060238 0.000000 16 N 8.335835 9.979554 2.283531 2.286660 2.334209 17 C 3.026992 5.733965 3.734998 7.632073 4.394654 18 C 6.561323 8.462148 2.793591 5.523651 1.465875 19 C 4.314168 6.775838 3.405673 7.224268 3.478434 20 C 6.591436 9.143188 2.920896 6.415796 2.565666 21 C 5.203340 8.164269 2.948043 7.165193 3.462650 22 C 7.273524 9.209866 1.223242 3.590605 1.399768 23 C 9.392002 10.616044 3.617923 1.218924 2.844348 24 C 8.474816 9.687107 3.549113 3.575676 1.382863 25 C 9.394284 10.420387 4.069409 2.394413 2.407785 26 H 3.127685 1.807839 7.405634 10.015671 7.845090 27 H 4.045640 3.390722 9.701564 12.964202 9.747826 28 H 5.377698 2.836650 8.801667 10.862234 8.234061 29 H 6.769424 9.502500 4.741539 8.280381 4.359256 30 H 5.761721 9.278598 4.411460 8.755102 5.219799 31 H 8.491034 10.258446 2.470941 2.481655 3.240630 32 H 2.529733 5.952596 4.308420 8.495340 5.247405 33 H 3.539211 6.051299 3.065784 6.879589 4.091018 34 H 7.199800 8.800912 3.840002 5.921976 2.053172 35 H 4.345583 6.664984 4.454680 8.108511 4.216609 36 H 7.353867 10.030058 2.677148 6.012282 2.634915 37 H 5.218058 8.347606 2.330131 6.834129 3.582010 38 H 8.687006 9.716372 4.384826 4.507412 2.081211 39 H 10.285325 11.029349 5.150658 2.702873 3.388203 16 17 18 19 20 16 N 0.000000 17 C 5.545111 0.000000 18 C 3.689575 3.591417 0.000000 19 C 5.139692 1.513964 2.342278 0.000000 20 C 4.395964 3.734349 1.549163 2.409148 0.000000 21 C 4.958172 2.533182 2.433307 1.535730 1.549538 22 C 1.378562 4.362291 2.470608 3.818336 3.088092 23 C 1.413629 6.592092 4.307617 6.075432 5.241635 24 C 2.675642 5.549531 2.465854 4.618698 3.694531 25 C 2.385154 6.524832 3.729167 5.770752 4.865002 26 H 8.503974 4.453186 7.369537 5.689087 8.014885 27 H 11.201325 6.010154 8.687990 6.693208 8.958885 28 H 9.593835 5.848174 7.510633 6.292548 8.401751 29 H 6.313302 4.429106 3.085355 3.067591 1.921168 30 H 6.529588 3.877326 4.215848 3.221009 2.875523 31 H 1.013919 5.857893 4.488845 5.653142 5.015171 32 H 6.328566 1.093879 4.370551 2.145557 4.160134 33 H 4.807602 1.094470 3.650168 2.144014 3.915725 34 H 4.386323 4.361097 1.094579 3.008072 2.146054 35 H 6.100002 2.149707 2.882743 1.099787 2.865730 36 H 4.024680 4.484435 2.203329 3.335761 1.096523 37 H 4.556416 2.619734 2.955558 2.179876 2.183502 38 H 3.756956 5.826887 2.579851 4.744889 3.847001 39 H 3.375897 7.461582 4.590124 6.676771 5.766156 21 22 23 24 25 21 C 0.000000 22 C 3.589743 0.000000 23 C 6.031794 2.517245 0.000000 24 C 4.755965 2.418953 2.428998 0.000000 25 C 5.867512 2.846238 1.453785 1.349550 0.000000 26 H 6.976116 7.777322 9.250437 8.569952 9.234010 27 H 7.907656 10.114122 11.954295 10.500364 11.544401 28 H 7.814831 8.784463 9.965959 8.560952 9.397644 29 H 2.298107 5.006935 7.096287 5.298437 6.558638 30 H 1.962057 5.226552 7.670725 6.490734 7.578616 31 H 5.381809 2.028654 2.071204 3.689483 3.304943 32 H 2.710956 5.119991 7.469201 6.477664 7.467478 33 H 2.848174 3.758590 5.923703 5.263338 6.064245 34 H 3.228211 3.337302 4.713740 2.466334 3.815505 35 H 2.155080 4.777722 6.930661 5.208766 6.452055 36 H 2.218856 2.857514 4.911946 3.735893 4.715987 37 H 1.090049 3.273139 5.788947 4.957791 5.892058 38 H 5.004883 3.359488 3.431093 1.084067 2.131551 39 H 6.841671 3.927475 2.186381 2.124908 1.081293 26 27 28 29 30 26 H 0.000000 27 H 4.354936 0.000000 28 H 3.763665 3.751196 0.000000 29 H 8.624612 8.609493 8.609475 0.000000 30 H 8.163846 8.470631 9.129752 2.450861 0.000000 31 H 8.682736 11.604580 10.131888 6.926446 6.815239 32 H 4.714294 5.850196 6.357185 4.539095 3.481486 33 H 4.546109 6.813799 6.367607 4.998717 4.303252 34 H 7.888315 8.863691 7.501482 3.156895 4.834878 35 H 5.841523 6.111053 5.919093 2.844858 3.396700 36 H 8.793873 9.965727 9.398544 2.593755 3.150892 37 H 6.981927 8.372081 8.307883 3.244870 2.212425 38 H 8.770118 10.323538 8.296653 5.147956 6.699439 39 H 9.937908 12.208480 9.827199 7.349887 8.548856 31 32 33 34 35 31 H 0.000000 32 H 6.549228 0.000000 33 H 4.997469 1.795543 0.000000 34 H 5.283620 5.142826 4.567729 0.000000 35 H 6.680511 2.537682 3.049601 3.200784 0.000000 36 H 4.555038 4.852327 4.460796 2.822071 3.915419 37 H 4.790978 2.708091 2.554860 3.928081 3.036386 38 H 4.770313 6.759052 5.728547 2.106942 5.117620 39 H 4.218219 8.434753 7.039655 4.477045 7.274261 36 37 38 39 36 H 0.000000 37 H 2.405094 0.000000 38 H 4.072097 5.419413 0.000000 39 H 5.641600 6.931902 2.487630 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.832442 0.016740 -1.019608 2 15 0 -5.089605 -0.866817 0.655966 3 8 0 -3.775007 0.020007 0.357064 4 8 0 -1.397672 0.110533 -0.322957 5 8 0 -2.915091 -1.489473 -1.525347 6 8 0 -6.302742 0.168003 0.650579 7 8 0 -4.950632 -1.216529 2.217734 8 8 0 2.727456 3.080181 1.609932 9 8 0 1.096700 3.697425 -0.379049 10 8 0 1.331831 0.323419 0.701072 11 8 0 -3.181554 1.107601 -1.946394 12 8 0 -5.251237 -2.006958 -0.277998 13 8 0 3.288460 0.225497 -1.597310 14 8 0 6.094826 -3.231422 -0.574074 15 7 0 3.607901 -0.258804 0.636002 16 7 0 4.686475 -1.488403 -1.029320 17 6 0 -0.333873 0.864877 -0.949159 18 6 0 2.635396 0.749420 1.067865 19 6 0 0.593019 1.398376 0.122445 20 6 0 2.835018 2.184969 0.520823 21 6 0 1.635316 2.375281 -0.441240 22 6 0 3.816494 -0.460810 -0.733317 23 6 0 5.358035 -2.361279 -0.143068 24 6 0 4.212154 -1.078234 1.571803 25 6 0 5.056067 -2.081381 1.251193 26 1 0 -3.801379 -1.899994 -1.352592 27 1 0 -6.045348 1.067588 0.910927 28 1 0 -4.271430 -1.892448 2.381597 29 1 0 2.115569 3.780825 1.312357 30 1 0 1.562917 4.245610 -1.029709 31 1 0 4.851956 -1.641081 -2.017924 32 1 0 -0.759676 1.698057 -1.515793 33 1 0 0.222849 0.198491 -1.615383 34 1 0 2.726208 0.801072 2.157447 35 1 0 0.006144 1.918539 0.893509 36 1 0 3.804227 2.295575 0.020060 37 1 0 1.917165 2.104290 -1.458752 38 1 0 3.956669 -0.850857 2.600506 39 1 0 5.515730 -2.697671 2.011516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3192097 0.0789075 0.0718283 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2757.0853488023 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45067881 A.U. after 12 cycles Convg = 0.8612D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003090237 RMS 0.000439575 Step number 30 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 2.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00159 0.00179 0.00286 0.00301 0.00526 Eigenvalues --- 0.01053 0.01152 0.01434 0.02104 0.02418 Eigenvalues --- 0.02478 0.02599 0.02643 0.02667 0.02783 Eigenvalues --- 0.02828 0.02855 0.03396 0.03496 0.04143 Eigenvalues --- 0.04362 0.04571 0.05239 0.05322 0.05385 Eigenvalues --- 0.05458 0.05491 0.05564 0.05771 0.05834 Eigenvalues --- 0.06012 0.06535 0.06625 0.07594 0.07867 Eigenvalues --- 0.08689 0.10680 0.11659 0.13380 0.13900 Eigenvalues --- 0.14626 0.14984 0.15077 0.15196 0.15671 Eigenvalues --- 0.15913 0.15996 0.16001 0.16032 0.16237 Eigenvalues --- 0.16296 0.16570 0.16955 0.17749 0.18207 Eigenvalues --- 0.18740 0.19796 0.20866 0.21407 0.21432 Eigenvalues --- 0.22175 0.22223 0.22447 0.22498 0.23676 Eigenvalues --- 0.24252 0.24632 0.25026 0.25488 0.26645 Eigenvalues --- 0.27880 0.28194 0.30508 0.33632 0.33899 Eigenvalues --- 0.34229 0.34302 0.34437 0.34798 0.37128 Eigenvalues --- 0.37637 0.38733 0.41513 0.44344 0.46024 Eigenvalues --- 0.48541 0.49303 0.50066 0.50984 0.51650 Eigenvalues --- 0.52087 0.53540 0.54831 0.56903 0.57648 Eigenvalues --- 0.61052 0.61715 0.62858 0.66180 0.76211 Eigenvalues --- 0.77102 0.78484 0.88982 0.92797 0.93810 Eigenvalues --- 0.95023 0.98144 0.99019 0.99736 1.00221 Eigenvalues --- 1.032001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.170 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.34769 -0.41850 0.07080 Cosine: 0.987 > 0.840 Length: 1.030 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02828951 RMS(Int)= 0.00064951 Iteration 2 RMS(Cart)= 0.00082358 RMS(Int)= 0.00002076 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15288 -0.00019 0.00093 -0.00215 -0.00122 3.15165 R2 3.01924 -0.00063 -0.00001 -0.00156 -0.00157 3.01767 R3 3.00655 0.00018 -0.00123 0.00071 -0.00051 3.00604 R4 2.78425 0.00077 -0.00006 0.00033 0.00028 2.78452 R5 3.04942 0.00309 0.00068 0.00958 0.01025 3.05967 R6 3.01326 -0.00075 0.00081 0.00193 0.00275 3.01601 R7 3.03578 -0.00128 -0.00029 -0.00132 -0.00161 3.03417 R8 2.80186 0.00063 -0.00000 -0.00076 -0.00076 2.80109 R9 2.73380 0.00089 0.00034 0.00325 0.00359 2.73738 R10 1.87443 0.00053 -0.00007 -0.00272 -0.00279 1.87164 R11 1.83536 0.00077 0.00002 0.00067 0.00069 1.83605 R12 1.83705 0.00057 0.00011 0.00051 0.00063 1.83768 R13 2.67190 0.00078 -0.00083 -0.00047 -0.00130 2.67059 R14 1.84561 0.00044 -0.00020 -0.00006 -0.00026 1.84535 R15 2.70042 -0.00077 -0.00033 -0.00221 -0.00254 2.69788 R16 1.83335 -0.00015 -0.00039 -0.00177 -0.00216 1.83119 R17 2.68268 -0.00109 0.00018 -0.00307 -0.00289 2.67979 R18 2.69654 0.00106 -0.00074 0.00035 -0.00038 2.69617 R19 2.31159 -0.00056 -0.00029 -0.00081 -0.00111 2.31049 R20 2.30343 -0.00029 -0.00008 -0.00047 -0.00055 2.30288 R21 2.77010 0.00109 -0.00005 0.00293 0.00289 2.77299 R22 2.64518 0.00074 0.00083 0.00247 0.00332 2.64850 R23 2.61323 0.00025 0.00017 0.00054 0.00072 2.61395 R24 2.60510 0.00059 -0.00011 -0.00001 -0.00012 2.60499 R25 2.67137 0.00030 0.00012 0.00088 0.00098 2.67235 R26 1.91603 0.00030 0.00007 0.00039 0.00046 1.91649 R27 2.86098 -0.00006 0.00004 -0.00083 -0.00079 2.86019 R28 2.06713 0.00003 -0.00008 -0.00027 -0.00035 2.06678 R29 2.06825 -0.00020 -0.00013 -0.00065 -0.00078 2.06747 R30 2.92749 -0.00013 0.00056 -0.00114 -0.00059 2.92690 R31 2.06845 -0.00004 -0.00003 -0.00032 -0.00035 2.06811 R32 2.90211 0.00049 0.00035 0.00268 0.00304 2.90515 R33 2.07830 -0.00023 0.00011 -0.00034 -0.00023 2.07807 R34 2.92820 -0.00055 0.00003 -0.00144 -0.00141 2.92679 R35 2.07213 -0.00005 0.00040 0.00102 0.00142 2.07355 R36 2.05989 0.00036 -0.00009 0.00049 0.00039 2.06028 R37 2.74726 0.00077 -0.00011 0.00047 0.00034 2.74760 R38 2.55028 -0.00011 -0.00007 -0.00032 -0.00038 2.54990 R39 2.04859 0.00031 0.00007 0.00049 0.00056 2.04915 R40 2.04335 0.00022 0.00011 0.00046 0.00058 2.04393 A1 1.71876 0.00004 -0.00061 0.00143 0.00081 1.71958 A2 1.80780 -0.00083 0.00255 0.00142 0.00397 1.81177 A3 1.96462 0.00058 -0.00066 0.00229 0.00163 1.96625 A4 1.81402 0.00068 -0.00003 0.00016 0.00013 1.81414 A5 2.03040 -0.00002 -0.00041 0.00180 0.00138 2.03178 A6 2.08136 -0.00044 -0.00055 -0.00588 -0.00643 2.07493 A7 1.83642 -0.00018 0.00086 -0.00651 -0.00565 1.83077 A8 1.80209 0.00056 -0.00055 0.00096 0.00041 1.80250 A9 1.97657 -0.00085 0.00058 0.00038 0.00096 1.97753 A10 1.78276 -0.00027 0.00002 0.00394 0.00397 1.78672 A11 1.99762 0.00095 -0.00007 0.00569 0.00562 2.00324 A12 2.04252 -0.00018 -0.00077 -0.00490 -0.00568 2.03684 A13 2.22938 -0.00213 -0.00021 -0.01640 -0.01661 2.21276 A14 2.09696 0.00038 -0.00066 -0.00343 -0.00409 2.09288 A15 1.96370 -0.00027 0.00109 -0.00110 -0.00002 1.96368 A16 1.98075 -0.00001 -0.00067 -0.00221 -0.00288 1.97787 A17 1.95592 0.00019 0.00012 -0.00197 -0.00185 1.95407 A18 1.84126 -0.00026 -0.00053 0.00056 0.00003 1.84129 A19 1.88859 0.00026 0.00015 0.00187 0.00202 1.89061 A20 1.93279 0.00014 -0.00006 0.00183 0.00185 1.93464 A21 2.07868 0.00085 0.00007 0.00144 0.00135 2.08002 A22 2.09219 -0.00070 -0.00024 -0.00248 -0.00287 2.08932 A23 2.10757 -0.00016 -0.00028 -0.00115 -0.00151 2.10606 A24 2.24651 0.00015 0.00027 0.00095 0.00122 2.24773 A25 2.00932 -0.00015 -0.00003 -0.00036 -0.00040 2.00892 A26 2.02725 -0.00000 -0.00023 -0.00053 -0.00077 2.02648 A27 1.90452 -0.00028 -0.00014 -0.00122 -0.00136 1.90316 A28 1.91256 0.00014 -0.00020 0.00009 -0.00011 1.91245 A29 1.89658 -0.00009 -0.00002 -0.00080 -0.00082 1.89576 A30 1.91406 0.00005 0.00042 -0.00023 0.00019 1.91425 A31 1.91133 0.00039 -0.00021 0.00294 0.00273 1.91407 A32 1.92457 -0.00021 0.00014 -0.00079 -0.00065 1.92393 A33 1.90359 0.00016 0.00119 0.00532 0.00650 1.91009 A34 1.88090 0.00011 -0.00089 -0.00022 -0.00108 1.87982 A35 1.92574 -0.00009 -0.00038 -0.00263 -0.00302 1.92272 A36 2.03514 -0.00001 -0.00029 -0.00177 -0.00207 2.03306 A37 1.84490 -0.00022 -0.00015 -0.00267 -0.00281 1.84208 A38 1.87244 0.00004 0.00050 0.00167 0.00217 1.87461 A39 1.91616 0.00051 0.00038 0.00366 0.00403 1.92019 A40 1.85109 -0.00038 -0.00124 -0.00141 -0.00261 1.84848 A41 1.92654 -0.00034 0.00063 -0.00357 -0.00297 1.92358 A42 1.96046 0.00013 0.00070 0.00160 0.00228 1.96273 A43 1.91369 -0.00018 0.00010 -0.00136 -0.00124 1.91245 A44 1.89510 0.00025 -0.00060 0.00097 0.00036 1.89546 A45 1.88064 -0.00006 -0.00123 -0.00621 -0.00744 1.87320 A46 1.91940 -0.00033 -0.00011 -0.00198 -0.00211 1.91729 A47 1.93387 0.00020 0.00118 0.00614 0.00733 1.94120 A48 1.80625 0.00032 -0.00039 0.00032 -0.00007 1.80618 A49 1.94833 -0.00005 0.00005 0.00225 0.00229 1.95063 A50 1.96970 -0.00008 0.00031 -0.00128 -0.00097 1.96873 A51 1.89311 0.00035 0.00143 0.00771 0.00912 1.90223 A52 1.95890 -0.00033 0.00024 -0.00380 -0.00356 1.95534 A53 1.94776 0.00009 0.00038 0.00185 0.00222 1.94998 A54 1.79205 -0.00005 -0.00106 -0.00081 -0.00184 1.79021 A55 1.93903 -0.00009 -0.00090 -0.00278 -0.00370 1.93533 A56 1.92712 0.00002 -0.00019 -0.00227 -0.00249 1.92463 A57 2.14797 0.00010 0.00015 -0.00001 0.00011 2.14808 A58 2.14001 0.00002 0.00003 0.00042 0.00042 2.14044 A59 1.99508 -0.00013 -0.00019 -0.00049 -0.00066 1.99441 A60 2.10164 0.00008 -0.00005 -0.00022 -0.00026 2.10138 A61 2.21694 0.00010 0.00015 0.00085 0.00101 2.21794 A62 1.96460 -0.00017 -0.00010 -0.00063 -0.00075 1.96386 A63 2.15668 0.00030 0.00016 0.00101 0.00119 2.15788 A64 1.99861 -0.00013 -0.00036 -0.00090 -0.00128 1.99734 A65 2.12788 -0.00017 0.00020 -0.00012 0.00006 2.12794 A66 2.09537 0.00001 0.00009 0.00005 0.00013 2.09550 A67 2.06728 -0.00009 -0.00015 -0.00050 -0.00065 2.06663 A68 2.12051 0.00008 0.00005 0.00046 0.00051 2.12102 D1 -2.43089 -0.00033 -0.00907 -0.00179 -0.01086 -2.44175 D2 -0.56952 0.00021 -0.00870 -0.00088 -0.00958 -0.57910 D3 1.70199 -0.00059 -0.00792 -0.00578 -0.01370 1.68829 D4 -2.52447 -0.00013 0.01125 0.01670 0.02795 -2.49653 D5 1.90248 0.00058 0.00874 0.01474 0.02348 1.92596 D6 -0.42237 0.00059 0.00985 0.02124 0.03110 -0.39128 D7 0.60697 0.00008 -0.01239 0.02498 0.01259 0.61956 D8 2.39569 0.00007 -0.01227 0.02700 0.01472 2.41042 D9 -1.59209 0.00033 -0.01333 0.02483 0.01150 -1.58059 D10 -1.92912 0.00007 0.02146 -0.02099 0.00046 -1.92866 D11 2.49107 0.00023 0.02135 -0.02349 -0.00214 2.48893 D12 0.26510 0.00059 0.02236 -0.01827 0.00409 0.26919 D13 -0.49225 -0.00053 0.00317 -0.01419 -0.01102 -0.50327 D14 1.38487 -0.00008 0.00285 -0.01379 -0.01095 1.37392 D15 -2.67335 0.00008 0.00184 -0.01353 -0.01167 -2.68502 D16 -1.29924 -0.00007 0.00597 -0.04268 -0.03671 -1.33595 D17 3.08050 0.00004 0.00521 -0.03727 -0.03206 3.04844 D18 0.88464 -0.00085 0.00578 -0.04460 -0.03881 0.84583 D19 2.63546 -0.00013 0.00422 0.01994 0.02416 2.65962 D20 0.53944 -0.00010 0.00391 0.02091 0.02483 0.56427 D21 -1.56456 0.00012 0.00387 0.02231 0.02619 -1.53838 D22 -2.29809 -0.00034 -0.01220 -0.07097 -0.08319 -2.38128 D23 -0.34075 -0.00015 -0.01335 -0.07482 -0.08816 -0.42892 D24 1.84898 -0.00035 -0.01219 -0.07351 -0.08568 1.76329 D25 -2.74990 0.00028 0.01037 0.07743 0.08779 -2.66211 D26 1.56566 0.00031 0.01067 0.07594 0.08660 1.65226 D27 -0.60821 0.00047 0.01046 0.08041 0.09089 -0.51732 D28 -2.35856 -0.00017 -0.00253 0.00484 0.00230 -2.35626 D29 -0.13381 -0.00001 -0.00269 0.00604 0.00332 -0.13049 D30 1.90541 0.00006 -0.00282 0.00647 0.00365 1.90906 D31 2.55101 -0.00001 0.00560 -0.00087 0.00473 2.55574 D32 0.42904 -0.00022 0.00528 -0.00399 0.00131 0.43036 D33 -1.62053 -0.00013 0.00638 -0.00249 0.00388 -1.61665 D34 1.17539 0.00009 -0.00039 -0.00314 -0.00352 1.17187 D35 -0.95901 -0.00018 0.00004 -0.00588 -0.00585 -0.96485 D36 -3.03730 -0.00006 -0.00032 -0.00499 -0.00532 -3.04261 D37 -1.86232 0.00019 0.00468 0.02079 0.02549 -1.83684 D38 2.28646 -0.00008 0.00511 0.01806 0.02316 2.30963 D39 0.20817 0.00004 0.00475 0.01895 0.02369 0.23187 D40 0.08564 0.00010 0.00469 0.02064 0.02535 0.11100 D41 -3.07283 0.00017 0.00329 0.01535 0.01867 -3.05416 D42 3.12242 -0.00004 -0.00042 -0.00360 -0.00402 3.11840 D43 -0.03606 0.00003 -0.00183 -0.00889 -0.01071 -0.04676 D44 3.07070 -0.00001 -0.00360 -0.01492 -0.01848 3.05222 D45 -0.07382 -0.00009 -0.00414 -0.01991 -0.02401 -0.09783 D46 0.03473 0.00004 0.00154 0.00927 0.01080 0.04553 D47 -3.10979 -0.00004 0.00101 0.00428 0.00527 -3.10451 D48 -3.13419 -0.00002 -0.00017 -0.00293 -0.00308 -3.13727 D49 0.02420 -0.00009 0.00122 0.00234 0.00357 0.02777 D50 -0.00916 0.00001 0.00009 0.00109 0.00119 -0.00797 D51 -3.13395 -0.00006 0.00149 0.00636 0.00784 -3.12611 D52 3.13385 0.00006 0.00060 0.00406 0.00465 3.13851 D53 -0.00737 0.00009 -0.00017 0.00406 0.00389 -0.00347 D54 0.00896 0.00003 0.00033 0.00000 0.00034 0.00930 D55 -3.13226 0.00006 -0.00044 0.00001 -0.00042 -3.13268 D56 1.22839 -0.00016 0.00567 -0.03236 -0.02672 1.20167 D57 -2.99971 -0.00022 0.00481 -0.03074 -0.02591 -3.02563 D58 -0.89098 0.00005 0.00458 -0.02940 -0.02481 -0.91579 D59 -2.95970 -0.00013 0.00559 -0.03314 -0.02757 -2.98727 D60 -0.90462 -0.00020 0.00473 -0.03152 -0.02677 -0.93139 D61 1.20412 0.00008 0.00450 -0.03017 -0.02567 1.17845 D62 -0.84560 -0.00011 0.00590 -0.03240 -0.02652 -0.87212 D63 1.20948 -0.00018 0.00504 -0.03078 -0.02572 1.18376 D64 -2.96497 0.00010 0.00481 -0.02943 -0.02462 -2.98959 D65 1.82277 -0.00018 -0.00187 -0.01101 -0.01287 1.80990 D66 -0.20992 0.00007 -0.00103 -0.00626 -0.00730 -0.21722 D67 -2.33323 -0.00001 -0.00120 -0.00611 -0.00730 -2.34053 D68 -2.31422 0.00011 -0.00122 -0.00540 -0.00661 -2.32083 D69 1.93627 0.00036 -0.00038 -0.00065 -0.00104 1.93523 D70 -0.18704 0.00028 -0.00054 -0.00050 -0.00104 -0.18808 D71 -0.25086 -0.00015 -0.00121 -0.00869 -0.00990 -0.26076 D72 -2.28355 0.00010 -0.00038 -0.00394 -0.00433 -2.28788 D73 1.87632 0.00002 -0.00054 -0.00379 -0.00433 1.87200 D74 -2.61253 0.00062 -0.00591 0.00173 -0.00418 -2.61671 D75 -0.53643 0.00037 -0.00553 0.00038 -0.00515 -0.54158 D76 1.52369 0.00033 -0.00677 -0.00400 -0.01075 1.51293 D77 1.57735 0.00017 -0.00599 -0.00274 -0.00872 1.56863 D78 -2.62974 -0.00008 -0.00561 -0.00409 -0.00969 -2.63943 D79 -0.56962 -0.00012 -0.00684 -0.00847 -0.01530 -0.58492 D80 -0.54206 0.00015 -0.00615 -0.00272 -0.00888 -0.55093 D81 1.53404 -0.00010 -0.00578 -0.00408 -0.00985 1.52419 D82 -2.68903 -0.00014 -0.00701 -0.00845 -0.01545 -2.70448 D83 0.46580 0.00014 0.00673 0.01838 0.02511 0.49091 D84 -1.56363 -0.00010 0.00554 0.01153 0.01708 -1.54655 D85 2.65104 0.00003 0.00725 0.01625 0.02350 2.67454 D86 2.47095 0.00009 0.00507 0.01055 0.01563 2.48658 D87 0.44151 -0.00014 0.00388 0.00370 0.00760 0.44911 D88 -1.62700 -0.00002 0.00559 0.00841 0.01402 -1.61298 D89 -1.70333 0.00019 0.00505 0.01279 0.01784 -1.68549 D90 2.55042 -0.00004 0.00386 0.00594 0.00981 2.56023 D91 0.48191 0.00008 0.00557 0.01066 0.01623 0.49814 D92 -3.13920 0.00001 -0.00114 -0.00416 -0.00530 3.13868 D93 -0.00572 0.00001 -0.00148 -0.00380 -0.00528 -0.01100 D94 0.00199 -0.00002 -0.00031 -0.00417 -0.00448 -0.00249 D95 3.13547 -0.00002 -0.00065 -0.00381 -0.00446 3.13101 D96 -0.01610 -0.00004 -0.00038 -0.00211 -0.00249 -0.01858 D97 3.13386 -0.00004 -0.00003 -0.00248 -0.00251 3.13136 D98 3.12863 0.00004 0.00020 0.00324 0.00345 3.13207 D99 -0.00459 0.00004 0.00054 0.00287 0.00342 -0.00117 Item Value Threshold Converged? Maximum Force 0.003090 0.002500 NO RMS Force 0.000440 0.001667 YES Maximum Displacement 0.121329 0.010000 NO RMS Displacement 0.028351 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.938839 0.000000 3 O 1.667784 1.619108 0.000000 4 O 1.596880 3.945680 2.474082 0.000000 5 O 1.590728 3.133108 2.564801 2.510890 0.000000 6 O 3.843856 1.596002 2.548974 4.997928 4.347334 7 O 4.057321 1.605611 2.528527 4.577712 4.256532 8 O 6.862900 8.798746 7.277057 5.420284 7.889109 9 O 5.458160 7.788738 6.173333 4.391423 6.688808 10 O 4.502637 6.529581 5.118324 2.910515 5.103012 11 O 1.473506 3.770331 2.616503 2.610484 2.639343 12 O 3.224613 1.482275 2.591825 4.392614 2.681006 13 O 6.165410 8.765769 7.349218 4.875278 6.448961 14 O 9.461985 11.460151 10.398397 8.176448 9.154913 15 N 6.641823 8.718658 7.387473 5.100928 6.952845 16 N 7.640751 9.924174 8.689375 6.313788 7.576344 17 C 2.637317 5.306164 3.767392 1.448561 3.551327 18 C 5.886930 7.901631 6.482200 4.301897 6.497485 19 C 3.869490 6.146403 4.585018 2.412438 4.833351 20 C 6.262405 8.496965 6.954534 4.784672 7.116939 21 C 5.097527 7.556332 5.959298 3.792188 6.076666 22 C 6.660904 9.023422 7.681241 5.256733 6.834375 23 C 8.530027 10.552234 9.420344 7.166375 8.367509 24 C 7.546732 9.323422 8.123877 6.008514 7.720013 25 C 8.421991 10.196253 9.082001 6.957134 8.384574 26 H 2.172034 2.593490 2.579629 3.300735 0.990429 27 H 3.888833 2.172352 2.558028 4.900099 4.718251 28 H 4.168165 2.165979 2.848848 4.462332 4.144155 29 H 6.698282 8.663377 7.108146 5.383734 7.866041 30 H 6.082783 8.543795 6.928991 5.114484 7.273868 31 H 7.903863 10.314220 9.090815 6.698962 7.754006 32 H 2.717786 5.462022 3.902573 2.087127 3.873897 33 H 3.102851 5.872553 4.453619 2.075398 3.569104 34 H 6.436440 8.128522 6.779821 4.846755 7.083293 35 H 3.932378 5.828265 4.272697 2.600808 5.108044 36 H 7.099012 9.467128 7.920885 5.652760 7.863536 37 H 5.216516 7.905423 6.330897 4.034133 6.031005 38 H 7.701975 9.224953 8.064650 6.141637 7.974661 39 H 9.224939 10.794560 9.769396 7.771777 9.129016 6 7 8 9 10 6 O 0.000000 7 O 2.494649 0.000000 8 O 9.528286 8.819609 0.000000 9 O 8.288587 8.254293 2.644072 0.000000 10 O 7.632303 6.660310 3.205163 3.554909 0.000000 11 O 4.150159 5.083334 7.189284 5.295312 5.285094 12 O 2.593695 2.629457 9.627579 8.558911 7.036270 13 O 9.863408 9.232503 4.329199 4.275924 3.038085 14 O 12.875593 11.554881 7.491921 8.544372 6.074237 15 N 9.918637 8.775759 3.584253 4.791832 2.355705 16 N 11.220253 10.178949 5.636161 6.337376 4.188277 17 C 6.200908 5.982889 4.551002 3.229148 2.409343 18 C 8.965321 7.936553 2.387436 3.627958 1.418084 19 C 7.023902 6.497003 3.083334 2.414537 1.426750 20 C 9.360387 8.681612 1.413217 2.468993 2.397055 21 C 8.315499 7.981807 2.425399 1.427657 2.366761 22 C 10.228274 9.301939 4.386509 4.977030 2.982028 23 C 11.926532 10.627512 6.304250 7.410489 4.908179 24 C 10.606751 9.181333 4.420496 6.027412 3.311567 25 C 11.559967 10.072474 5.683731 7.193194 4.457486 26 H 3.810697 3.799577 8.711374 7.533966 5.940878 27 H 0.971594 2.848228 9.020786 7.747082 7.413458 28 H 3.374209 0.972459 8.648552 8.296104 6.301051 29 H 9.248554 8.778426 0.976518 1.989122 3.630013 30 H 8.995484 9.106257 3.177744 0.969026 4.294427 31 H 11.594955 10.698493 6.330314 6.725486 4.867230 32 H 6.105550 6.312756 4.873731 2.965356 3.347228 33 H 6.885966 6.611224 4.989704 3.799506 2.588365 34 H 9.176901 7.951349 2.337723 4.187789 2.068475 35 H 6.564410 6.038671 3.020374 2.458899 2.080636 36 H 10.350458 9.705709 2.079394 3.062502 3.236854 37 H 8.703410 8.486598 3.321394 2.092652 2.850914 38 H 10.471550 8.914324 4.237373 6.145517 3.435275 39 H 12.191161 10.540638 6.440223 8.135196 5.311239 11 12 13 14 15 11 O 0.000000 12 O 4.069426 0.000000 13 O 6.546744 8.934009 0.000000 14 O 10.282597 11.352709 4.568416 0.000000 15 N 7.383157 9.057992 2.308581 4.061552 0.000000 16 N 8.305639 9.944015 2.283235 2.286705 2.335139 17 C 3.017198 5.727556 3.767177 7.633817 4.405543 18 C 6.561431 8.444781 2.798848 5.525204 1.467403 19 C 4.326071 6.772464 3.423342 7.222274 3.482865 20 C 6.608235 9.134940 2.920621 6.426050 2.565040 21 C 5.227320 8.165618 2.950132 7.166491 3.461202 22 C 7.260708 9.193454 1.222658 3.591009 1.401525 23 C 9.349390 10.559875 3.618470 1.218632 2.846033 24 C 8.445987 9.638773 3.549563 3.575766 1.383242 25 C 9.351146 10.355792 4.069820 2.394917 2.408712 26 H 3.117109 1.792118 7.419353 9.945442 7.821421 27 H 4.043490 3.395964 9.714474 12.931930 9.747882 28 H 5.387732 2.815686 8.868514 10.866840 8.280416 29 H 6.846352 9.554489 4.739935 8.289675 4.367788 30 H 5.752658 9.252001 4.391778 8.763775 5.232851 31 H 8.462764 10.230382 2.470683 2.481125 3.241878 32 H 2.528913 5.940178 4.357812 8.514724 5.267203 33 H 3.497047 6.043913 3.101973 6.894586 4.115042 34 H 7.202723 8.780059 3.843227 5.921163 2.052233 35 H 4.378298 6.672749 4.468998 8.103820 4.217463 36 H 7.371787 10.024699 2.673116 6.032594 2.635623 37 H 5.235648 8.344778 2.320124 6.824177 3.569107 38 H 8.660660 9.665698 4.385437 4.507973 2.080943 39 H 10.233357 10.948599 5.151357 2.703389 3.389405 16 17 18 19 20 16 N 0.000000 17 C 5.554934 0.000000 18 C 3.691862 3.594384 0.000000 19 C 5.142544 1.513547 2.342352 0.000000 20 C 4.403602 3.736811 1.548849 2.408041 0.000000 21 C 4.959395 2.536107 2.432405 1.537337 1.548791 22 C 1.378499 4.378279 2.474416 3.825755 3.091999 23 C 1.414147 6.594165 4.309454 6.073858 5.251776 24 C 2.675163 5.546439 2.465466 4.613896 3.700667 25 C 2.385140 6.519576 3.729127 5.764504 4.874366 26 H 8.464931 4.461588 7.348666 5.691061 8.009759 27 H 11.185499 5.990557 8.687565 6.692113 8.961774 28 H 9.623496 5.888596 7.554652 6.341973 8.448275 29 H 6.319259 4.461429 3.106137 3.104027 1.920492 30 H 6.529801 3.838438 4.238224 3.211935 2.910973 31 H 1.014164 5.873206 4.492024 5.659227 5.022670 32 H 6.356388 1.093693 4.378787 2.145190 4.171293 33 H 4.827678 1.094058 3.663626 2.145330 3.919517 34 H 4.386387 4.361269 1.094396 3.007729 2.147286 35 H 6.100506 2.148343 2.879045 1.099666 2.859403 36 H 4.039718 4.492872 2.205265 3.337851 1.097276 37 H 4.546255 2.624719 2.945888 2.178800 2.181189 38 H 3.756756 5.819404 2.577519 4.737185 3.850626 39 H 3.376084 7.451007 4.589731 6.667486 5.777044 21 22 23 24 25 21 C 0.000000 22 C 3.590252 0.000000 23 C 6.033286 2.518391 0.000000 24 C 4.755035 2.419774 2.429076 0.000000 25 C 5.867468 2.847235 1.453966 1.349346 0.000000 26 H 6.985492 7.759158 9.186953 8.512107 9.159607 27 H 7.913018 10.111610 11.927281 10.481688 11.514011 28 H 7.866829 8.831496 9.977178 8.578741 9.400104 29 H 2.314061 5.011864 7.107285 5.315396 6.574567 30 H 1.961400 5.224441 7.682319 6.515834 7.601388 31 H 5.384070 2.028543 2.071384 3.689266 3.304990 32 H 2.725665 5.151192 7.487535 6.483636 7.474478 33 H 2.840948 3.783713 5.939415 5.276584 6.075557 34 H 3.229894 3.339118 4.713251 2.464409 3.813502 35 H 2.156668 4.782488 6.926321 5.200573 6.442446 36 H 2.218082 2.864343 4.931834 3.749064 4.735421 37 H 1.090256 3.261149 5.778920 4.945553 5.880504 38 H 5.002663 3.360390 3.431488 1.084365 2.131652 39 H 6.841807 3.928762 2.186383 2.125282 1.081599 26 27 28 29 30 26 H 0.000000 27 H 4.357043 0.000000 28 H 3.745482 3.754886 0.000000 29 H 8.675844 8.673976 8.714109 0.000000 30 H 8.144219 8.453699 9.167005 2.509311 0.000000 31 H 8.653963 11.591772 10.167017 6.929037 6.806328 32 H 4.731247 5.806960 6.377235 4.567941 3.439710 33 H 4.550400 6.789959 6.418707 5.021290 4.241195 34 H 7.860700 8.866056 7.541557 3.185375 4.873669 35 H 5.853281 6.122533 5.974524 2.888013 3.401000 36 H 8.793277 9.969605 9.447588 2.567208 3.182639 37 H 6.989703 8.373693 8.353707 3.252904 2.194186 38 H 8.708491 10.305017 8.310318 5.168327 6.732262 39 H 9.846194 12.168424 9.812811 7.369200 8.577729 31 32 33 34 35 31 H 0.000000 32 H 6.585221 0.000000 33 H 5.020276 1.794648 0.000000 34 H 5.284475 5.144586 4.580434 0.000000 35 H 6.684579 2.526226 3.050995 3.196355 0.000000 36 H 4.568712 4.873566 4.469754 2.823633 3.911109 37 H 4.782794 2.739914 2.540639 3.921475 3.038301 38 H 4.770391 6.756637 5.739071 2.102990 5.105757 39 H 4.218330 8.435486 7.047232 4.474825 7.261148 36 37 38 39 36 H 0.000000 37 H 2.404660 0.000000 38 H 4.081598 5.406966 0.000000 39 H 5.663817 6.920704 2.488266 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.819881 0.001087 -1.011330 2 15 0 -5.088491 -0.855987 0.648671 3 8 0 -3.767419 0.034725 0.360728 4 8 0 -1.388501 0.120104 -0.313467 5 8 0 -2.890663 -1.515996 -1.484474 6 8 0 -6.299732 0.182629 0.611294 7 8 0 -4.972173 -1.192610 2.214284 8 8 0 2.722004 3.077282 1.620008 9 8 0 1.130307 3.716490 -0.392213 10 8 0 1.330415 0.339951 0.701548 11 8 0 -3.171832 1.062949 -1.970392 12 8 0 -5.230340 -2.009121 -0.271818 13 8 0 3.312719 0.243013 -1.598678 14 8 0 6.048372 -3.268292 -0.570392 15 7 0 3.609294 -0.253186 0.636357 16 7 0 4.671867 -1.500422 -1.027438 17 6 0 -0.339486 0.894721 -0.944232 18 6 0 2.635559 0.756123 1.068104 19 6 0 0.597311 1.418550 0.122933 20 6 0 2.842056 2.191890 0.525087 21 6 0 1.648646 2.387208 -0.442578 22 6 0 3.819433 -0.457535 -0.734175 23 6 0 5.321864 -2.389472 -0.140361 24 6 0 4.186101 -1.093432 1.571578 25 6 0 5.012093 -2.111692 1.252801 26 1 0 -3.777466 -1.924261 -1.317592 27 1 0 -6.043773 1.081774 0.875906 28 1 0 -4.316472 -1.889243 2.388739 29 1 0 2.176038 3.819564 1.296701 30 1 0 1.548252 4.233377 -1.097309 31 1 0 4.843963 -1.650604 -2.015546 32 1 0 -0.781005 1.733063 -1.490501 33 1 0 0.210906 0.243985 -1.630216 34 1 0 2.724656 0.802282 2.157889 35 1 0 0.017917 1.942521 0.896897 36 1 0 3.814402 2.303276 0.028951 37 1 0 1.933564 2.103263 -1.455916 38 1 0 3.927790 -0.865014 2.599657 39 1 0 5.451971 -2.742423 2.013419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3171897 0.0792645 0.0719828 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2757.6069286090 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45087677 A.U. after 12 cycles Convg = 0.5939D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002952027 RMS 0.000411781 Step number 31 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00198 0.00287 0.00313 0.00532 Eigenvalues --- 0.00825 0.01154 0.01424 0.02094 0.02397 Eigenvalues --- 0.02483 0.02600 0.02642 0.02674 0.02785 Eigenvalues --- 0.02826 0.02856 0.03410 0.03497 0.04157 Eigenvalues --- 0.04331 0.04587 0.05200 0.05295 0.05397 Eigenvalues --- 0.05485 0.05517 0.05575 0.05766 0.05828 Eigenvalues --- 0.05998 0.06532 0.06640 0.07618 0.07899 Eigenvalues --- 0.08684 0.10693 0.11648 0.13487 0.13884 Eigenvalues --- 0.14716 0.15005 0.15060 0.15181 0.15655 Eigenvalues --- 0.15927 0.16001 0.16007 0.16032 0.16207 Eigenvalues --- 0.16294 0.16584 0.16981 0.17870 0.18333 Eigenvalues --- 0.18811 0.19849 0.21024 0.21429 0.22002 Eigenvalues --- 0.22178 0.22425 0.22455 0.23283 0.23682 Eigenvalues --- 0.24249 0.24600 0.25026 0.25563 0.26507 Eigenvalues --- 0.28154 0.28644 0.30576 0.33639 0.33885 Eigenvalues --- 0.34268 0.34306 0.34406 0.34870 0.37002 Eigenvalues --- 0.37438 0.39109 0.41663 0.44700 0.46209 Eigenvalues --- 0.48543 0.49316 0.50229 0.51162 0.51668 Eigenvalues --- 0.52331 0.53555 0.54668 0.56926 0.57756 Eigenvalues --- 0.61058 0.61691 0.62844 0.66274 0.76942 Eigenvalues --- 0.77206 0.78422 0.87858 0.92742 0.93777 Eigenvalues --- 0.94952 0.98345 0.99245 1.00157 1.00403 Eigenvalues --- 1.031321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.587 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.92034 0.45341 -0.37376 Cosine: 0.907 > 0.840 Length: 0.905 GDIIS step was calculated using 3 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04450554 RMS(Int)= 0.00067212 Iteration 2 RMS(Cart)= 0.00138845 RMS(Int)= 0.00001508 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00001506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001506 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15165 0.00137 0.00115 0.00248 0.00364 3.15529 R2 3.01767 -0.00001 0.00013 -0.00055 -0.00042 3.01724 R3 3.00604 0.00025 -0.00187 -0.00158 -0.00346 3.00259 R4 2.78452 0.00097 -0.00019 0.00096 0.00078 2.78530 R5 3.05967 0.00123 -0.00063 0.00213 0.00150 3.06117 R6 3.01601 -0.00201 0.00092 -0.00215 -0.00124 3.01477 R7 3.03417 -0.00090 -0.00027 -0.00219 -0.00246 3.03170 R8 2.80109 0.00089 -0.00005 0.00131 0.00125 2.80235 R9 2.73738 0.00003 -0.00018 0.00091 0.00073 2.73811 R10 1.87164 0.00161 -0.00005 0.00239 0.00234 1.87398 R11 1.83605 0.00052 -0.00023 0.00075 0.00052 1.83657 R12 1.83768 0.00026 -0.00009 0.00048 0.00040 1.83808 R13 2.67059 0.00113 -0.00112 0.00214 0.00102 2.67161 R14 1.84535 0.00036 -0.00032 0.00075 0.00043 1.84578 R15 2.69788 -0.00008 0.00011 -0.00079 -0.00068 2.69720 R16 1.83119 0.00042 -0.00031 0.00022 -0.00009 1.83110 R17 2.67979 -0.00051 0.00114 -0.00337 -0.00222 2.67757 R18 2.69617 0.00131 -0.00149 0.00358 0.00209 2.69825 R19 2.31049 -0.00001 -0.00024 -0.00032 -0.00055 2.30994 R20 2.30288 0.00003 0.00002 -0.00027 -0.00026 2.30262 R21 2.77299 0.00035 -0.00099 0.00168 0.00070 2.77369 R22 2.64850 -0.00021 0.00069 0.00011 0.00081 2.64931 R23 2.61395 0.00007 0.00010 0.00015 0.00026 2.61421 R24 2.60499 0.00055 -0.00029 0.00087 0.00058 2.60556 R25 2.67235 0.00004 -0.00008 0.00028 0.00019 2.67254 R26 1.91649 0.00010 -0.00005 0.00026 0.00021 1.91670 R27 2.86019 -0.00036 0.00002 -0.00132 -0.00130 2.85889 R28 2.06678 0.00006 -0.00012 0.00005 -0.00007 2.06671 R29 2.06747 0.00012 0.00004 -0.00003 0.00001 2.06748 R30 2.92690 -0.00052 0.00102 -0.00274 -0.00169 2.92521 R31 2.06811 0.00007 0.00004 0.00008 0.00012 2.06823 R32 2.90515 -0.00033 -0.00009 0.00054 0.00043 2.90558 R33 2.07807 -0.00016 0.00030 -0.00066 -0.00036 2.07771 R34 2.92679 -0.00056 0.00005 -0.00113 -0.00108 2.92571 R35 2.07355 -0.00035 0.00040 -0.00038 0.00002 2.07357 R36 2.06028 0.00023 -0.00031 0.00092 0.00061 2.06090 R37 2.74760 0.00057 -0.00046 0.00145 0.00099 2.74859 R38 2.54990 -0.00001 -0.00003 -0.00022 -0.00025 2.54965 R39 2.04915 0.00011 -0.00008 0.00032 0.00024 2.04939 R40 2.04393 0.00002 -0.00001 0.00015 0.00014 2.04407 A1 1.71958 -0.00009 -0.00054 -0.00111 -0.00165 1.71792 A2 1.81177 0.00009 0.00215 -0.00274 -0.00060 1.81118 A3 1.96625 -0.00004 -0.00107 0.00132 0.00025 1.96649 A4 1.81414 -0.00008 0.00022 0.00347 0.00369 1.81783 A5 2.03178 -0.00027 -0.00067 -0.00160 -0.00227 2.02951 A6 2.07493 0.00035 0.00011 0.00033 0.00045 2.07538 A7 1.83077 0.00015 0.00207 0.00234 0.00441 1.83518 A8 1.80250 0.00019 -0.00127 0.00175 0.00048 1.80298 A9 1.97753 -0.00001 0.00055 -0.00364 -0.00310 1.97443 A10 1.78672 -0.00065 -0.00000 -0.00306 -0.00306 1.78366 A11 2.00324 0.00005 -0.00127 0.00284 0.00157 2.00481 A12 2.03684 0.00024 0.00009 -0.00001 0.00008 2.03693 A13 2.21276 0.00295 0.00040 0.00120 0.00160 2.21436 A14 2.09288 0.00075 -0.00055 0.00243 0.00189 2.09476 A15 1.96368 -0.00010 0.00204 -0.00143 0.00061 1.96429 A16 1.97787 0.00007 -0.00057 -0.00025 -0.00083 1.97704 A17 1.95407 0.00024 0.00001 0.00186 0.00187 1.95595 A18 1.84129 -0.00044 -0.00024 -0.00095 -0.00119 1.84010 A19 1.89061 0.00016 0.00001 0.00205 0.00206 1.89267 A20 1.93464 -0.00051 -0.00090 0.00130 0.00032 1.93496 A21 2.08002 0.00064 -0.00028 0.00071 0.00034 2.08036 A22 2.08932 -0.00063 0.00012 -0.00099 -0.00094 2.08837 A23 2.10606 -0.00001 -0.00015 -0.00001 -0.00021 2.10585 A24 2.24773 -0.00000 0.00012 0.00016 0.00028 2.24801 A25 2.00892 -0.00008 0.00012 -0.00055 -0.00043 2.00849 A26 2.02648 0.00008 -0.00025 0.00040 0.00016 2.02663 A27 1.90316 -0.00027 0.00023 -0.00136 -0.00113 1.90203 A28 1.91245 0.00011 -0.00006 0.00041 0.00035 1.91280 A29 1.89576 -0.00000 0.00009 -0.00035 -0.00026 1.89550 A30 1.91425 -0.00006 0.00032 -0.00092 -0.00060 1.91365 A31 1.91407 0.00041 -0.00092 0.00384 0.00292 1.91699 A32 1.92393 -0.00020 0.00033 -0.00161 -0.00128 1.92265 A33 1.91009 -0.00057 0.00019 -0.00053 -0.00033 1.90976 A34 1.87982 0.00028 -0.00116 0.00158 0.00040 1.88022 A35 1.92272 0.00016 0.00004 0.00105 0.00110 1.92382 A36 2.03306 0.00054 0.00002 -0.00069 -0.00066 2.03241 A37 1.84208 -0.00013 0.00053 -0.00123 -0.00070 1.84138 A38 1.87461 -0.00028 0.00044 -0.00013 0.00031 1.87492 A39 1.92019 0.00009 0.00003 -0.00016 -0.00010 1.92009 A40 1.84848 0.00003 -0.00152 0.00180 0.00022 1.84869 A41 1.92358 -0.00019 0.00178 -0.00342 -0.00164 1.92194 A42 1.96273 -0.00016 0.00049 -0.00033 0.00019 1.96293 A43 1.91245 0.00010 0.00033 0.00001 0.00032 1.91277 A44 1.89546 0.00012 -0.00111 0.00206 0.00096 1.89642 A45 1.87320 -0.00002 -0.00073 -0.00202 -0.00274 1.87045 A46 1.91729 -0.00025 -0.00005 -0.00093 -0.00098 1.91631 A47 1.94120 0.00008 0.00076 -0.00017 0.00058 1.94178 A48 1.80618 0.00035 -0.00062 0.00257 0.00191 1.80809 A49 1.95063 0.00004 -0.00024 0.00218 0.00195 1.95258 A50 1.96873 -0.00017 0.00073 -0.00152 -0.00079 1.96794 A51 1.90223 0.00016 0.00090 0.00164 0.00257 1.90481 A52 1.95534 -0.00015 0.00063 -0.00190 -0.00123 1.95411 A53 1.94998 0.00002 0.00057 0.00019 0.00075 1.95073 A54 1.79021 -0.00007 -0.00159 0.00190 0.00024 1.79046 A55 1.93533 0.00005 -0.00056 -0.00066 -0.00123 1.93410 A56 1.92463 -0.00002 -0.00011 -0.00103 -0.00114 1.92349 A57 2.14808 0.00004 0.00020 -0.00047 -0.00028 2.14780 A58 2.14044 -0.00007 -0.00005 0.00063 0.00056 2.14100 A59 1.99441 0.00003 -0.00016 -0.00007 -0.00022 1.99419 A60 2.10138 0.00011 -0.00009 0.00020 0.00012 2.10150 A61 2.21794 -0.00000 0.00000 0.00006 0.00006 2.21801 A62 1.96386 -0.00011 0.00009 -0.00026 -0.00018 1.96368 A63 2.15788 0.00018 -0.00006 0.00047 0.00043 2.15831 A64 1.99734 0.00004 -0.00028 0.00029 0.00000 1.99734 A65 2.12794 -0.00022 0.00034 -0.00078 -0.00045 2.12750 A66 2.09550 -0.00009 0.00011 -0.00025 -0.00014 2.09536 A67 2.06663 0.00003 -0.00002 -0.00025 -0.00027 2.06637 A68 2.12102 0.00006 -0.00009 0.00050 0.00040 2.12142 D1 -2.44175 -0.00068 -0.01202 -0.03206 -0.04408 -2.48583 D2 -0.57910 -0.00077 -0.01145 -0.02937 -0.04083 -0.61993 D3 1.68829 -0.00028 -0.01042 -0.03012 -0.04054 1.64775 D4 -2.49653 0.00025 0.01422 0.01778 0.03199 -2.46453 D5 1.92596 0.00021 0.01207 0.02021 0.03228 1.95824 D6 -0.39128 0.00002 0.01225 0.01789 0.03014 -0.36114 D7 0.61956 0.00035 -0.01981 -0.01515 -0.03496 0.58461 D8 2.41042 0.00026 -0.01966 -0.01612 -0.03578 2.37464 D9 -1.58059 0.00008 -0.02030 -0.01479 -0.03509 -1.61568 D10 -1.92866 0.00003 0.03312 0.03739 0.07052 -1.85814 D11 2.48893 0.00061 0.03290 0.03933 0.07223 2.56116 D12 0.26919 0.00019 0.03336 0.04035 0.07371 0.34290 D13 -0.50327 -0.00004 0.00626 0.00331 0.00957 -0.49370 D14 1.37392 -0.00002 0.00552 0.00487 0.01040 1.38431 D15 -2.68502 -0.00017 0.00484 0.00436 0.00920 -2.67583 D16 -1.33595 -0.00033 0.01374 0.01909 0.03282 -1.30313 D17 3.04844 -0.00034 0.01191 0.01702 0.02893 3.07737 D18 0.84583 -0.00005 0.01350 0.01575 0.02925 0.87508 D19 2.65962 -0.00036 0.00372 -0.01480 -0.01108 2.64854 D20 0.56427 -0.00019 0.00322 -0.01309 -0.00987 0.55440 D21 -1.53838 -0.00002 0.00281 -0.01116 -0.00836 -1.54673 D22 -2.38128 -0.00008 -0.00789 -0.00189 -0.00977 -2.39105 D23 -0.42892 0.00019 -0.00903 -0.00038 -0.00941 -0.43833 D24 1.76329 -0.00016 -0.00759 -0.00314 -0.01073 1.75256 D25 -2.66211 0.00002 0.00318 0.00963 0.01278 -2.64933 D26 1.65226 0.00009 0.00422 0.00741 0.01165 1.66391 D27 -0.51732 0.00021 0.00345 0.01006 0.01352 -0.50380 D28 -2.35626 -0.00053 -0.00731 0.00688 -0.00043 -2.35668 D29 -0.13049 -0.00005 -0.00795 0.00674 -0.00120 -0.13170 D30 1.90906 -0.00014 -0.00808 0.00807 -0.00001 1.90905 D31 2.55574 -0.00019 0.01118 -0.01322 -0.00204 2.55370 D32 0.43036 -0.00007 0.01148 -0.01382 -0.00235 0.42801 D33 -1.61665 -0.00013 0.01275 -0.01552 -0.00276 -1.61941 D34 1.17187 0.00014 -0.00069 -0.00075 -0.00145 1.17042 D35 -0.96485 -0.00016 0.00069 -0.00192 -0.00123 -0.96608 D36 -3.04261 -0.00003 -0.00026 -0.00046 -0.00072 -3.04333 D37 -1.83684 0.00009 0.00360 0.00170 0.00529 -1.83155 D38 2.30963 -0.00021 0.00498 0.00053 0.00551 2.31514 D39 0.23187 -0.00009 0.00403 0.00199 0.00602 0.23788 D40 0.11100 -0.00022 0.00358 0.00002 0.00360 0.11460 D41 -3.05416 0.00014 0.00206 0.00455 0.00661 -3.04755 D42 3.11840 -0.00021 -0.00073 -0.00253 -0.00326 3.11513 D43 -0.04676 0.00015 -0.00225 0.00200 -0.00025 -0.04701 D44 3.05222 0.00006 -0.00304 -0.00157 -0.00461 3.04761 D45 -0.09783 0.00005 -0.00306 -0.00314 -0.00619 -0.10402 D46 0.04553 -0.00004 0.00133 0.00086 0.00219 0.04772 D47 -3.10451 -0.00005 0.00131 -0.00071 0.00060 -3.10391 D48 -3.13727 0.00017 0.00069 -0.00017 0.00052 -3.13676 D49 0.02777 -0.00018 0.00220 -0.00467 -0.00247 0.02529 D50 -0.00797 0.00016 0.00029 0.00112 0.00141 -0.00656 D51 -3.12611 -0.00020 0.00180 -0.00338 -0.00158 -3.12769 D52 3.13851 0.00003 -0.00026 0.00234 0.00208 3.14058 D53 -0.00347 0.00010 -0.00097 0.00398 0.00301 -0.00046 D54 0.00930 0.00005 0.00014 0.00104 0.00118 0.01048 D55 -3.13268 0.00012 -0.00057 0.00268 0.00211 -3.13057 D56 1.20167 0.00003 0.00943 -0.01075 -0.00130 1.20037 D57 -3.02563 0.00002 0.00785 -0.00881 -0.00098 -3.02661 D58 -0.91579 0.00014 0.00699 -0.00641 0.00059 -0.91520 D59 -2.98727 -0.00003 0.00969 -0.01164 -0.00193 -2.98920 D60 -0.93139 -0.00004 0.00811 -0.00970 -0.00160 -0.93299 D61 1.17845 0.00008 0.00726 -0.00729 -0.00004 1.17841 D62 -0.87212 -0.00005 0.00972 -0.01178 -0.00204 -0.87416 D63 1.18376 -0.00006 0.00815 -0.00984 -0.00171 1.18205 D64 -2.98959 0.00006 0.00729 -0.00743 -0.00015 -2.98973 D65 1.80990 0.00002 0.00054 0.00205 0.00259 1.81249 D66 -0.21722 0.00015 0.00121 0.00275 0.00395 -0.21327 D67 -2.34053 0.00012 0.00085 0.00184 0.00268 -2.33785 D68 -2.32083 -0.00014 -0.00013 0.00213 0.00200 -2.31883 D69 1.93523 -0.00000 0.00054 0.00283 0.00337 1.93860 D70 -0.18808 -0.00003 0.00018 0.00192 0.00210 -0.18598 D71 -0.26076 -0.00017 0.00088 0.00004 0.00092 -0.25984 D72 -2.28788 -0.00003 0.00155 0.00074 0.00229 -2.28559 D73 1.87200 -0.00006 0.00119 -0.00017 0.00102 1.87301 D74 -2.61671 0.00029 -0.01041 0.01566 0.00527 -2.61144 D75 -0.54158 0.00016 -0.01008 0.01519 0.00512 -0.53646 D76 1.51293 0.00012 -0.01137 0.01474 0.00338 1.51631 D77 1.56863 0.00026 -0.00975 0.01489 0.00514 1.57377 D78 -2.63943 0.00013 -0.00942 0.01442 0.00500 -2.63444 D79 -0.58492 0.00009 -0.01071 0.01396 0.00325 -0.58167 D80 -0.55093 0.00015 -0.00972 0.01366 0.00395 -0.54699 D81 1.52419 0.00002 -0.00939 0.01320 0.00380 1.52800 D82 -2.70448 -0.00002 -0.01068 0.01274 0.00206 -2.70242 D83 0.49091 -0.00005 0.00678 -0.00667 0.00011 0.49103 D84 -1.54655 -0.00014 0.00633 -0.00880 -0.00248 -1.54903 D85 2.67454 -0.00015 0.00791 -0.00859 -0.00067 2.67387 D86 2.48658 -0.00001 0.00560 -0.00808 -0.00248 2.48410 D87 0.44911 -0.00010 0.00516 -0.01021 -0.00507 0.44404 D88 -1.61298 -0.00011 0.00674 -0.01000 -0.00327 -1.61625 D89 -1.68549 0.00016 0.00530 -0.00463 0.00067 -1.68482 D90 2.56023 0.00008 0.00486 -0.00677 -0.00192 2.55831 D91 0.49814 0.00007 0.00644 -0.00656 -0.00012 0.49802 D92 3.13868 0.00010 -0.00101 0.00115 0.00014 3.13883 D93 -0.01100 0.00009 -0.00129 0.00112 -0.00018 -0.01118 D94 -0.00249 0.00002 -0.00024 -0.00062 -0.00086 -0.00336 D95 3.13101 0.00001 -0.00053 -0.00066 -0.00118 3.12983 D96 -0.01858 -0.00005 0.00002 -0.00155 -0.00154 -0.02012 D97 3.13136 -0.00003 0.00031 -0.00151 -0.00120 3.13015 D98 3.13207 -0.00003 0.00004 0.00012 0.00016 3.13224 D99 -0.00117 -0.00002 0.00033 0.00016 0.00050 -0.00068 Item Value Threshold Converged? Maximum Force 0.002952 0.002500 NO RMS Force 0.000412 0.001667 YES Maximum Displacement 0.291981 0.010000 NO RMS Displacement 0.044627 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.942447 0.000000 3 O 1.669709 1.619900 0.000000 4 O 1.596657 3.960849 2.473639 0.000000 5 O 1.588900 3.150533 2.564322 2.512889 0.000000 6 O 3.815103 1.595347 2.553401 4.988955 4.329480 7 O 4.081074 1.604309 2.528608 4.626770 4.309486 8 O 6.860302 8.778560 7.249405 5.420806 7.898551 9 O 5.460362 7.755888 6.144104 4.396251 6.708548 10 O 4.501387 6.545300 5.107788 2.908749 5.114888 11 O 1.473918 3.755406 2.618694 2.608801 2.638444 12 O 3.237302 1.482939 2.590403 4.405217 2.703024 13 O 6.167777 8.792003 7.345006 4.871695 6.481063 14 O 9.455267 11.510299 10.397541 8.163547 9.170863 15 N 6.641076 8.746890 7.380847 5.097064 6.971492 16 N 7.637186 9.964122 8.686674 6.303837 7.598915 17 C 2.638884 5.309936 3.757429 1.448947 3.571117 18 C 5.884423 7.912470 6.467426 4.299079 6.510250 19 C 3.866347 6.139258 4.563980 2.411209 4.844656 20 C 6.259547 8.489735 6.932069 4.782502 7.132053 21 C 5.096293 7.542234 5.935485 3.791789 6.096427 22 C 6.661010 9.056157 7.677662 5.251360 6.860435 23 C 8.524373 10.597271 9.417940 7.155080 8.383775 24 C 7.541446 9.355314 8.115858 6.000641 7.729692 25 C 8.415142 10.236441 9.076435 6.946458 8.394205 26 H 2.171698 2.598612 2.567579 3.293190 0.991667 27 H 3.846053 2.171417 2.560549 4.880015 4.688678 28 H 4.200187 2.166198 2.834294 4.513574 4.218894 29 H 6.702762 8.639816 7.084338 5.392235 7.882183 30 H 6.078218 8.503660 6.893952 5.113270 7.291173 31 H 7.899918 10.355059 9.088902 6.687730 7.779441 32 H 2.717839 5.445098 3.883722 2.087683 3.893123 33 H 3.108188 5.896051 4.454866 2.075548 3.602492 34 H 6.433866 8.137287 6.764085 4.845710 7.090673 35 H 3.924604 5.801143 4.239996 2.599119 5.106715 36 H 7.095784 9.463164 7.899519 5.649077 7.882304 37 H 5.216413 7.899707 6.312094 4.032415 6.058583 38 H 7.696355 9.252081 8.054455 6.135285 7.979235 39 H 9.216394 10.836702 9.763508 7.760122 9.133846 6 7 8 9 10 6 O 0.000000 7 O 2.490054 0.000000 8 O 9.488430 8.814251 0.000000 9 O 8.214566 8.223774 2.640836 0.000000 10 O 7.628058 6.719827 3.203598 3.555948 0.000000 11 O 4.085459 5.075285 7.188532 5.298382 5.279973 12 O 2.594987 2.628953 9.616276 8.553800 7.048821 13 O 9.843711 9.307920 4.329273 4.281892 3.038478 14 O 12.895941 11.683040 7.492702 8.548766 6.069802 15 N 9.922107 8.859202 3.581285 4.792151 2.354784 16 N 11.223238 10.285076 5.637028 6.342450 4.185139 17 C 6.165276 6.015642 4.551391 3.234053 2.409580 18 C 8.955836 7.989437 2.384719 3.626472 1.416910 19 C 6.988885 6.516276 3.084440 2.416652 1.427854 20 C 9.323749 8.701823 1.413756 2.467195 2.395734 21 C 8.262139 7.988404 2.424524 1.427299 2.368003 22 C 10.223992 9.391822 4.385838 4.980869 2.981200 23 C 11.943300 10.745755 6.304630 7.414188 4.904181 24 C 10.623544 9.276300 4.418323 6.026885 3.307763 25 C 11.582841 10.184073 5.682625 7.194193 4.452849 26 H 3.796709 3.824966 8.702080 7.542255 5.936622 27 H 0.971871 2.848070 8.968918 7.647842 7.397960 28 H 3.372051 0.972669 8.633231 8.268437 6.360328 29 H 9.201072 8.759954 0.976744 1.986296 3.634022 30 H 8.904840 9.069459 3.182804 0.968977 4.296465 31 H 11.591934 10.805595 6.332185 6.732167 4.863962 32 H 6.039879 6.311567 4.874998 2.971690 3.347488 33 H 6.861592 6.674683 4.990385 3.804582 2.591766 34 H 9.176662 8.000110 2.333803 4.184408 2.068274 35 H 6.521397 6.024627 3.024887 2.461782 2.080288 36 H 10.310723 9.732836 2.080276 3.059933 3.235678 37 H 8.647997 8.507415 3.320433 2.093110 2.853025 38 H 10.493308 9.000916 4.234056 6.142937 3.431999 39 H 12.222679 10.657814 6.439208 8.135589 5.306247 11 12 13 14 15 11 O 0.000000 12 O 4.081301 0.000000 13 O 6.535609 8.975717 0.000000 14 O 10.263287 11.398562 4.568852 0.000000 15 N 7.374482 9.084302 2.308541 4.061995 0.000000 16 N 8.289136 9.987944 2.283607 2.286755 2.335590 17 C 3.010725 5.746120 3.765756 7.627241 4.404002 18 C 6.554886 8.454798 2.799648 5.525584 1.467771 19 C 4.320683 6.774689 3.425039 7.220301 3.483463 20 C 6.601967 9.138751 2.920448 6.428423 2.564059 21 C 5.221466 8.171624 2.955671 7.171197 3.463542 22 C 7.248882 9.232662 1.222366 3.591416 1.401957 23 C 9.332338 10.600513 3.618892 1.218497 2.846610 24 C 8.434457 9.659403 3.549515 3.575882 1.383382 25 C 9.336247 10.383939 4.070124 2.395313 2.408999 26 H 3.130647 1.806740 7.448000 9.956843 7.827009 27 H 3.954934 3.395484 9.668955 12.933675 9.736585 28 H 5.394136 2.826020 8.963800 11.016138 8.370657 29 H 6.853368 9.545747 4.740710 8.290830 4.366559 30 H 5.744986 9.244928 4.400321 8.774678 5.238275 31 H 8.443786 10.280540 2.471021 2.481461 3.242324 32 H 2.522190 5.950342 4.358608 8.510804 5.266687 33 H 3.485873 6.084300 3.100699 6.889719 4.115921 34 H 7.199069 8.781019 3.843695 5.920989 2.052064 35 H 4.375747 6.652775 4.471089 8.100972 4.217810 36 H 7.362294 10.035132 2.671579 6.038757 2.635986 37 H 5.225343 8.364405 2.327808 6.831857 3.573402 38 H 8.651625 9.675923 4.385542 4.508091 2.081166 39 H 10.217852 10.972902 5.151730 2.703668 3.389844 16 17 18 19 20 16 N 0.000000 17 C 5.549781 0.000000 18 C 3.692581 3.592993 0.000000 19 C 5.141703 1.512859 2.342552 0.000000 20 C 4.405554 3.734746 1.547953 2.408008 0.000000 21 C 4.964526 2.535892 2.433082 1.537566 1.548220 22 C 1.378804 4.375822 2.475353 3.826510 3.092206 23 C 1.414245 6.588444 4.309968 6.072331 5.253896 24 C 2.675271 5.542361 2.465232 4.612403 3.701190 25 C 2.385514 6.514075 3.728975 5.762391 4.875770 26 H 8.483181 4.474196 7.344893 5.688345 8.010482 27 H 11.167042 5.933493 8.666002 6.640934 8.907758 28 H 9.750411 5.931446 7.606104 6.361518 8.468569 29 H 6.320623 4.467891 3.106437 3.110798 1.920297 30 H 6.540154 3.836939 4.241568 3.211945 2.915721 31 H 1.014274 5.867141 4.492788 5.658121 5.025033 32 H 6.353905 1.093656 4.377848 2.144125 4.170107 33 H 4.823577 1.094063 3.664704 2.146854 3.918040 34 H 4.386659 4.361204 1.094458 3.008639 2.146780 35 H 6.099403 2.147835 2.879398 1.099475 2.862086 36 H 4.044210 4.489047 2.205872 3.337050 1.097288 37 H 4.554016 2.622687 2.947849 2.178362 2.180098 38 H 3.757004 5.816218 2.577103 4.735784 3.850705 39 H 3.376418 7.445016 4.589580 6.664936 5.778758 21 22 23 24 25 21 C 0.000000 22 C 3.594745 0.000000 23 C 6.037708 2.518923 0.000000 24 C 4.756802 2.420126 2.429326 0.000000 25 C 5.870259 2.847830 1.454489 1.349215 0.000000 26 H 6.994268 7.778482 9.196138 8.506100 9.156289 27 H 7.836524 10.086087 11.926683 10.488596 11.525321 28 H 7.879129 8.938082 10.113088 8.676796 9.520377 29 H 2.314281 5.012052 7.108250 5.314781 6.574495 30 H 1.962429 5.232457 7.692308 6.521744 7.609250 31 H 5.389825 2.028636 2.071657 3.689474 3.305579 32 H 2.725534 5.150678 7.484236 6.480806 7.470794 33 H 2.842317 3.782540 5.935559 5.275382 6.072797 34 H 3.229696 3.339623 4.713246 2.463762 3.812749 35 H 2.157437 4.783241 6.924066 5.198350 6.439323 36 H 2.217027 2.865111 4.937513 3.752978 4.740880 37 H 1.090581 3.267782 5.786174 4.949742 5.886146 38 H 5.003184 3.360917 3.431772 1.084491 2.131380 39 H 6.844289 3.929434 2.186744 2.125462 1.081673 26 27 28 29 30 26 H 0.000000 27 H 4.334277 0.000000 28 H 3.787203 3.750025 0.000000 29 H 8.674576 8.611886 8.686602 0.000000 30 H 8.153143 8.333462 9.138896 2.511464 0.000000 31 H 8.679469 11.563758 10.300057 6.931115 6.817887 32 H 4.747170 5.713614 6.388804 4.574726 3.437326 33 H 4.581162 6.740516 6.501741 5.026438 4.240284 34 H 7.847425 8.859923 7.579681 3.185105 4.876013 35 H 5.833460 6.069564 5.949698 2.900336 3.402029 36 H 8.800353 9.909043 9.479851 2.563444 3.187488 37 H 7.011528 8.289872 8.388888 3.251201 2.193713 38 H 8.693216 10.322148 8.391138 5.167094 6.736373 39 H 9.836183 12.191512 9.935477 7.369208 8.585505 31 32 33 34 35 31 H 0.000000 32 H 6.582238 0.000000 33 H 5.014402 1.793820 0.000000 34 H 5.284888 5.144382 4.582846 0.000000 35 H 6.683371 2.525252 3.051993 3.197412 0.000000 36 H 4.573414 4.870628 4.465894 2.824770 3.913227 37 H 4.791124 2.737661 2.540064 3.922678 3.038187 38 H 4.770730 6.754031 5.739140 2.102053 5.103403 39 H 4.218878 8.431168 7.044264 4.474091 7.257297 36 37 38 39 36 H 0.000000 37 H 2.402330 0.000000 38 H 4.085039 5.409862 0.000000 39 H 5.670040 6.926158 2.488201 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.808075 -0.063892 -1.015122 2 15 0 -5.105757 -0.820660 0.659975 3 8 0 -3.750229 0.014403 0.361156 4 8 0 -1.374423 0.070780 -0.325325 5 8 0 -2.890973 -1.591600 -1.443888 6 8 0 -6.288889 0.239915 0.516754 7 8 0 -5.052051 -1.056406 2.245960 8 8 0 2.695834 3.094821 1.591267 9 8 0 1.100490 3.702886 -0.423466 10 8 0 1.336477 0.335766 0.695273 11 8 0 -3.157302 0.973254 -2.002443 12 8 0 -5.244860 -2.028525 -0.189036 13 8 0 3.324410 0.238329 -1.600589 14 8 0 6.083735 -3.242415 -0.530559 15 7 0 3.621246 -0.231502 0.640061 16 7 0 4.694798 -1.489892 -1.008853 17 6 0 -0.334983 0.855116 -0.960798 18 6 0 2.634676 0.770838 1.059999 19 6 0 0.590635 1.400366 0.104414 20 6 0 2.826009 2.202244 0.502660 21 6 0 1.630966 2.378503 -0.465735 22 6 0 3.835626 -0.448640 -0.728286 23 6 0 5.350040 -2.364571 -0.111254 24 6 0 4.200664 -1.059336 1.584895 25 6 0 5.034716 -2.074723 1.278745 26 1 0 -3.770160 -1.998689 -1.232434 27 1 0 -6.016540 1.149463 0.724315 28 1 0 -4.401917 -1.736576 2.492494 29 1 0 2.149220 3.832686 1.258405 30 1 0 1.504318 4.217800 -1.138101 31 1 0 4.868688 -1.649904 -1.995216 32 1 0 -0.786846 1.683170 -1.514177 33 1 0 0.224148 0.206921 -1.642113 34 1 0 2.722142 0.828895 2.149411 35 1 0 0.001875 1.921608 0.872863 36 1 0 3.796693 2.320795 0.004906 37 1 0 1.920060 2.090693 -1.477149 38 1 0 3.938448 -0.822438 2.610196 39 1 0 5.477186 -2.694833 2.046663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3199091 0.0788997 0.0718210 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2756.8900743538 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45096806 A.U. after 12 cycles Convg = 0.5277D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001577659 RMS 0.000322596 Step number 32 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.66D-01 RLast= 1.80D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00204 0.00274 0.00314 0.00531 Eigenvalues --- 0.00661 0.01157 0.01422 0.02051 0.02360 Eigenvalues --- 0.02482 0.02600 0.02639 0.02675 0.02790 Eigenvalues --- 0.02820 0.02855 0.03408 0.03567 0.04156 Eigenvalues --- 0.04305 0.04548 0.05165 0.05277 0.05421 Eigenvalues --- 0.05485 0.05551 0.05602 0.05800 0.05896 Eigenvalues --- 0.06003 0.06567 0.06654 0.07639 0.07936 Eigenvalues --- 0.08690 0.10779 0.11627 0.13469 0.13894 Eigenvalues --- 0.14735 0.15008 0.15078 0.15197 0.15702 Eigenvalues --- 0.15931 0.15991 0.16002 0.16034 0.16195 Eigenvalues --- 0.16313 0.16603 0.17042 0.17848 0.18371 Eigenvalues --- 0.18869 0.19780 0.21364 0.21614 0.22170 Eigenvalues --- 0.22347 0.22424 0.22702 0.23066 0.23708 Eigenvalues --- 0.24327 0.24589 0.25028 0.25517 0.26478 Eigenvalues --- 0.28146 0.28438 0.30557 0.33637 0.33856 Eigenvalues --- 0.34261 0.34310 0.34428 0.34864 0.36718 Eigenvalues --- 0.37587 0.38888 0.41685 0.44568 0.45442 Eigenvalues --- 0.48541 0.49317 0.50242 0.51162 0.51759 Eigenvalues --- 0.52179 0.53608 0.54818 0.57098 0.60923 Eigenvalues --- 0.61155 0.62548 0.65081 0.67060 0.76746 Eigenvalues --- 0.77114 0.78301 0.88389 0.92728 0.93894 Eigenvalues --- 0.95209 0.97564 0.99332 1.00001 1.02365 Eigenvalues --- 1.107291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.472 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.28037 -0.10359 -0.37882 0.20300 -0.00096 Cosine: 0.983 > 0.500 Length: 1.089 GDIIS step was calculated using 5 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02092765 RMS(Int)= 0.00013235 Iteration 2 RMS(Cart)= 0.00024442 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15529 -0.00025 0.00023 0.00017 0.00040 3.15570 R2 3.01724 0.00006 -0.00040 -0.00014 -0.00053 3.01671 R3 3.00259 0.00130 -0.00003 0.00080 0.00077 3.00335 R4 2.78530 0.00063 0.00035 0.00058 0.00094 2.78624 R5 3.06117 -0.00030 0.00212 0.00132 0.00345 3.06461 R6 3.01477 -0.00135 -0.00047 -0.00080 -0.00127 3.01350 R7 3.03170 -0.00022 -0.00076 -0.00043 -0.00119 3.03051 R8 2.80235 0.00036 0.00028 0.00009 0.00037 2.80272 R9 2.73811 -0.00014 0.00078 -0.00009 0.00069 2.73880 R10 1.87398 0.00078 0.00031 0.00061 0.00092 1.87490 R11 1.83657 0.00024 0.00036 0.00026 0.00062 1.83719 R12 1.83808 0.00003 0.00024 0.00006 0.00030 1.83838 R13 2.67161 0.00114 0.00071 0.00158 0.00230 2.67391 R14 1.84578 0.00015 0.00026 0.00001 0.00026 1.84604 R15 2.69720 -0.00004 -0.00059 0.00016 -0.00043 2.69678 R16 1.83110 0.00038 -0.00015 0.00021 0.00006 1.83116 R17 2.67757 0.00003 -0.00161 0.00069 -0.00093 2.67665 R18 2.69825 0.00076 0.00133 0.00139 0.00273 2.70098 R19 2.30994 0.00046 -0.00017 0.00014 -0.00004 2.30990 R20 2.30262 0.00016 -0.00015 0.00006 -0.00009 2.30253 R21 2.77369 0.00020 0.00111 -0.00035 0.00076 2.77444 R22 2.64931 -0.00057 0.00030 -0.00039 -0.00009 2.64923 R23 2.61421 -0.00007 0.00011 -0.00008 0.00003 2.61425 R24 2.60556 0.00030 0.00030 0.00036 0.00066 2.60622 R25 2.67254 -0.00000 0.00023 0.00006 0.00029 2.67283 R26 1.91670 0.00001 0.00015 0.00001 0.00016 1.91686 R27 2.85889 -0.00005 -0.00048 -0.00037 -0.00085 2.85804 R28 2.06671 0.00010 -0.00000 0.00022 0.00022 2.06693 R29 2.06748 0.00006 -0.00012 0.00012 -0.00001 2.06747 R30 2.92521 -0.00035 -0.00110 -0.00161 -0.00272 2.92248 R31 2.06823 0.00003 -0.00003 0.00022 0.00018 2.06841 R32 2.90558 -0.00033 0.00057 -0.00058 -0.00000 2.90558 R33 2.07771 -0.00010 -0.00029 -0.00020 -0.00050 2.07721 R34 2.92571 -0.00017 -0.00052 -0.00043 -0.00095 2.92476 R35 2.07357 -0.00037 -0.00002 -0.00066 -0.00068 2.07289 R36 2.06090 0.00012 0.00039 0.00004 0.00043 2.06133 R37 2.74859 0.00028 0.00057 0.00051 0.00107 2.74966 R38 2.54965 0.00008 -0.00010 0.00007 -0.00003 2.54961 R39 2.04939 0.00003 0.00018 0.00005 0.00024 2.04963 R40 2.04407 -0.00004 0.00012 -0.00005 0.00007 2.04414 A1 1.71792 0.00060 -0.00006 0.00169 0.00163 1.71955 A2 1.81118 -0.00158 -0.00080 -0.00196 -0.00276 1.80842 A3 1.96649 0.00040 0.00086 0.00052 0.00139 1.96788 A4 1.81783 0.00035 0.00093 -0.00055 0.00038 1.81821 A5 2.02951 -0.00014 -0.00009 -0.00047 -0.00057 2.02894 A6 2.07538 0.00029 -0.00079 0.00076 -0.00004 2.07534 A7 1.83518 0.00053 -0.00063 0.00126 0.00064 1.83582 A8 1.80298 -0.00039 0.00087 -0.00264 -0.00177 1.80120 A9 1.97443 -0.00081 -0.00104 -0.00152 -0.00255 1.97188 A10 1.78366 0.00000 -0.00032 0.00087 0.00055 1.78421 A11 2.00481 0.00002 0.00187 -0.00063 0.00124 2.00605 A12 2.03693 0.00068 -0.00078 0.00260 0.00182 2.03875 A13 2.21436 -0.00149 -0.00200 -0.00165 -0.00365 2.21072 A14 2.09476 0.00063 0.00028 0.00138 0.00166 2.09642 A15 1.96429 -0.00031 -0.00092 -0.00095 -0.00187 1.96241 A16 1.97704 0.00021 -0.00031 0.00058 0.00027 1.97732 A17 1.95595 0.00014 0.00027 0.00053 0.00080 1.95674 A18 1.84010 -0.00018 -0.00019 -0.00229 -0.00248 1.83763 A19 1.89267 -0.00019 0.00084 -0.00044 0.00040 1.89307 A20 1.93496 -0.00042 0.00081 -0.00087 -0.00002 1.93494 A21 2.08036 0.00016 0.00043 -0.00009 0.00034 2.08071 A22 2.08837 -0.00024 -0.00071 -0.00019 -0.00089 2.08748 A23 2.10585 0.00010 -0.00018 0.00026 0.00009 2.10594 A24 2.24801 -0.00005 0.00017 -0.00000 0.00017 2.24818 A25 2.00849 -0.00001 -0.00024 -0.00017 -0.00040 2.00809 A26 2.02663 0.00007 0.00007 0.00016 0.00023 2.02687 A27 1.90203 0.00016 -0.00062 0.00085 0.00023 1.90225 A28 1.91280 -0.00006 0.00012 -0.00058 -0.00046 1.91233 A29 1.89550 -0.00010 -0.00023 -0.00028 -0.00052 1.89498 A30 1.91365 -0.00002 -0.00032 0.00047 0.00016 1.91381 A31 1.91699 0.00010 0.00167 0.00072 0.00239 1.91939 A32 1.92265 -0.00009 -0.00062 -0.00117 -0.00179 1.92086 A33 1.90976 -0.00052 0.00067 -0.00239 -0.00172 1.90803 A34 1.88022 0.00028 0.00059 0.00024 0.00083 1.88105 A35 1.92382 0.00011 -0.00012 0.00186 0.00175 1.92556 A36 2.03241 0.00043 -0.00047 0.00139 0.00092 2.03333 A37 1.84138 0.00000 -0.00085 0.00034 -0.00051 1.84087 A38 1.87492 -0.00031 0.00014 -0.00129 -0.00115 1.87377 A39 1.92009 0.00001 0.00049 -0.00116 -0.00068 1.91941 A40 1.84869 0.00000 0.00053 -0.00111 -0.00056 1.84813 A41 1.92194 -0.00005 -0.00181 0.00101 -0.00079 1.92114 A42 1.96293 -0.00016 0.00009 -0.00076 -0.00068 1.96225 A43 1.91277 0.00008 -0.00025 0.00125 0.00100 1.91377 A44 1.89642 0.00011 0.00091 0.00076 0.00167 1.89809 A45 1.87045 0.00018 -0.00137 0.00021 -0.00117 1.86929 A46 1.91631 -0.00006 -0.00053 -0.00043 -0.00096 1.91535 A47 1.94178 -0.00006 0.00074 -0.00079 -0.00006 1.94173 A48 1.80809 -0.00000 0.00086 0.00008 0.00095 1.80904 A49 1.95258 0.00006 0.00098 0.00134 0.00232 1.95490 A50 1.96794 -0.00010 -0.00074 -0.00032 -0.00106 1.96688 A51 1.90481 -0.00006 0.00145 0.00054 0.00199 1.90679 A52 1.95411 -0.00008 -0.00116 -0.00037 -0.00156 1.95255 A53 1.95073 -0.00002 0.00020 -0.00069 -0.00049 1.95025 A54 1.79046 0.00012 0.00067 0.00021 0.00091 1.79137 A55 1.93410 0.00006 -0.00053 0.00059 0.00006 1.93416 A56 1.92349 -0.00001 -0.00059 -0.00017 -0.00076 1.92273 A57 2.14780 0.00001 -0.00017 0.00010 -0.00007 2.14773 A58 2.14100 -0.00008 0.00024 0.00003 0.00027 2.14128 A59 1.99419 0.00007 -0.00006 -0.00007 -0.00014 1.99405 A60 2.10150 0.00009 0.00005 0.00013 0.00018 2.10168 A61 2.21801 -0.00001 0.00015 -0.00010 0.00005 2.21805 A62 1.96368 -0.00008 -0.00020 -0.00003 -0.00023 1.96345 A63 2.15831 0.00005 0.00031 0.00005 0.00036 2.15866 A64 1.99734 0.00008 -0.00002 0.00037 0.00035 1.99769 A65 2.12750 -0.00013 -0.00030 -0.00042 -0.00071 2.12678 A66 2.09536 -0.00009 -0.00008 -0.00017 -0.00025 2.09511 A67 2.06637 0.00006 -0.00015 0.00010 -0.00005 2.06631 A68 2.12142 0.00003 0.00023 0.00008 0.00031 2.12174 D1 -2.48583 0.00017 -0.00736 -0.01051 -0.01787 -2.50370 D2 -0.61993 0.00036 -0.00657 -0.01104 -0.01761 -0.63754 D3 1.64775 -0.00020 -0.00760 -0.01120 -0.01880 1.62895 D4 -2.46453 -0.00069 0.00508 0.01597 0.02104 -2.44349 D5 1.95824 0.00072 0.00572 0.01765 0.02337 1.98161 D6 -0.36114 0.00012 0.00604 0.01749 0.02353 -0.33761 D7 0.58461 0.00014 0.00252 0.01024 0.01276 0.59737 D8 2.37464 0.00040 0.00250 0.01127 0.01377 2.38840 D9 -1.61568 0.00077 0.00261 0.01070 0.01331 -1.60237 D10 -1.85814 0.00046 0.00205 0.01831 0.02037 -1.83777 D11 2.56116 0.00042 0.00231 0.01788 0.02019 2.58135 D12 0.34290 0.00034 0.00330 0.01745 0.02075 0.36365 D13 -0.49370 -0.00020 -0.00215 -0.00058 -0.00273 -0.49642 D14 1.38431 -0.00045 -0.00152 -0.00273 -0.00425 1.38006 D15 -2.67583 0.00042 -0.00157 0.00083 -0.00075 -2.67657 D16 -1.30313 0.00014 -0.00308 -0.00394 -0.00701 -1.31015 D17 3.07737 -0.00031 -0.00257 -0.00475 -0.00732 3.07005 D18 0.87508 -0.00077 -0.00423 -0.00629 -0.01052 0.86456 D19 2.64854 -0.00030 -0.00187 -0.00447 -0.00634 2.64220 D20 0.55440 -0.00034 -0.00118 -0.00521 -0.00639 0.54801 D21 -1.54673 -0.00014 -0.00035 -0.00327 -0.00362 -1.55035 D22 -2.39105 0.00004 -0.00962 -0.00531 -0.01493 -2.40598 D23 -0.43833 0.00010 -0.00957 -0.00531 -0.01488 -0.45321 D24 1.75256 -0.00012 -0.01038 -0.00661 -0.01700 1.73556 D25 -2.64933 0.00011 0.01359 0.01669 0.03029 -2.61904 D26 1.66391 0.00004 0.01256 0.01633 0.02888 1.69280 D27 -0.50380 0.00012 0.01407 0.01736 0.03143 -0.47237 D28 -2.35668 -0.00033 0.00408 -0.00354 0.00054 -2.35614 D29 -0.13170 0.00006 0.00434 -0.00323 0.00112 -0.13058 D30 1.90905 -0.00010 0.00479 -0.00363 0.00117 1.91022 D31 2.55370 -0.00024 -0.00591 0.00124 -0.00468 2.54902 D32 0.42801 -0.00005 -0.00662 0.00348 -0.00314 0.42487 D33 -1.61941 -0.00017 -0.00707 0.00269 -0.00439 -1.62380 D34 1.17042 0.00014 -0.00051 0.00070 0.00019 1.17061 D35 -0.96608 -0.00013 -0.00150 0.00130 -0.00020 -0.96628 D36 -3.04333 0.00001 -0.00078 0.00186 0.00109 -3.04224 D37 -1.83155 0.00004 0.00295 0.00085 0.00380 -1.82775 D38 2.31514 -0.00023 0.00197 0.00145 0.00342 2.31855 D39 0.23788 -0.00009 0.00269 0.00201 0.00470 0.24258 D40 0.11460 -0.00019 0.00247 -0.00183 0.00065 0.11524 D41 -3.04755 0.00001 0.00324 0.00118 0.00442 -3.04313 D42 3.11513 -0.00011 -0.00106 -0.00202 -0.00308 3.11205 D43 -0.04701 0.00009 -0.00030 0.00099 0.00069 -0.04632 D44 3.04761 0.00007 -0.00213 -0.00064 -0.00276 3.04485 D45 -0.10402 0.00008 -0.00330 -0.00020 -0.00350 -0.10751 D46 0.04772 -0.00003 0.00135 -0.00046 0.00088 0.04860 D47 -3.10391 -0.00003 0.00017 -0.00002 0.00015 -3.10376 D48 -3.13676 0.00010 -0.00063 0.00189 0.00126 -3.13550 D49 0.02529 -0.00010 -0.00139 -0.00111 -0.00250 0.02280 D50 -0.00656 0.00008 0.00040 0.00069 0.00110 -0.00546 D51 -3.12769 -0.00012 -0.00036 -0.00230 -0.00265 -3.13034 D52 3.14058 0.00001 0.00134 -0.00030 0.00103 -3.14157 D53 -0.00046 0.00005 0.00188 0.00057 0.00245 0.00199 D54 0.01048 0.00003 0.00030 0.00090 0.00120 0.01168 D55 -3.13057 0.00007 0.00084 0.00178 0.00262 -3.12795 D56 1.20037 0.00003 -0.00902 0.01039 0.00136 1.20173 D57 -3.02661 -0.00006 -0.00798 0.00775 -0.00022 -3.02682 D58 -0.91520 0.00003 -0.00693 0.00908 0.00215 -0.91306 D59 -2.98920 0.00005 -0.00945 0.01049 0.00103 -2.98817 D60 -0.93299 -0.00004 -0.00840 0.00785 -0.00055 -0.93354 D61 1.17841 0.00005 -0.00736 0.00917 0.00181 1.18022 D62 -0.87416 -0.00001 -0.00936 0.00980 0.00044 -0.87372 D63 1.18205 -0.00010 -0.00831 0.00716 -0.00115 1.18090 D64 -2.98973 -0.00000 -0.00727 0.00849 0.00122 -2.98851 D65 1.81249 0.00001 -0.00127 0.00119 -0.00008 1.81241 D66 -0.21327 -0.00000 -0.00050 0.00155 0.00106 -0.21221 D67 -2.33785 0.00009 -0.00066 0.00117 0.00051 -2.33734 D68 -2.31883 -0.00015 -0.00024 -0.00079 -0.00103 -2.31986 D69 1.93860 -0.00016 0.00052 -0.00043 0.00010 1.93871 D70 -0.18598 -0.00007 0.00036 -0.00081 -0.00045 -0.18643 D71 -0.25984 -0.00011 -0.00152 -0.00044 -0.00196 -0.26180 D72 -2.28559 -0.00012 -0.00075 -0.00007 -0.00082 -2.28642 D73 1.87301 -0.00003 -0.00092 -0.00046 -0.00138 1.87163 D74 -2.61144 0.00001 0.00649 -0.00236 0.00411 -2.60733 D75 -0.53646 -0.00004 0.00614 -0.00244 0.00369 -0.53277 D76 1.51631 0.00004 0.00559 -0.00226 0.00333 1.51964 D77 1.57377 0.00009 0.00549 0.00021 0.00570 1.57946 D78 -2.63444 0.00004 0.00515 0.00013 0.00527 -2.62916 D79 -0.58167 0.00012 0.00460 0.00031 0.00491 -0.57676 D80 -0.54699 0.00002 0.00512 -0.00140 0.00373 -0.54326 D81 1.52800 -0.00003 0.00478 -0.00147 0.00330 1.53130 D82 -2.70242 0.00005 0.00423 -0.00129 0.00294 -2.69948 D83 0.49103 -0.00015 -0.00026 0.00130 0.00104 0.49207 D84 -1.54903 -0.00011 -0.00181 0.00072 -0.00109 -1.55012 D85 2.67387 -0.00024 -0.00130 -0.00000 -0.00130 2.67257 D86 2.48410 0.00004 -0.00162 0.00139 -0.00023 2.48387 D87 0.44404 0.00007 -0.00317 0.00081 -0.00236 0.44169 D88 -1.61625 -0.00006 -0.00266 0.00009 -0.00257 -1.61882 D89 -1.68482 0.00005 -0.00028 0.00290 0.00262 -1.68221 D90 2.55831 0.00009 -0.00183 0.00232 0.00049 2.55880 D91 0.49802 -0.00004 -0.00132 0.00160 0.00027 0.49829 D92 3.13883 0.00006 -0.00013 0.00103 0.00091 3.13973 D93 -0.01118 0.00007 -0.00006 0.00139 0.00133 -0.00984 D94 -0.00336 0.00002 -0.00072 0.00009 -0.00063 -0.00398 D95 3.12983 0.00002 -0.00065 0.00044 -0.00020 3.12962 D96 -0.02012 -0.00002 -0.00077 -0.00011 -0.00087 -0.02100 D97 3.13015 -0.00002 -0.00084 -0.00048 -0.00131 3.12884 D98 3.13224 -0.00003 0.00049 -0.00059 -0.00010 3.13214 D99 -0.00068 -0.00003 0.00042 -0.00095 -0.00054 -0.00121 Item Value Threshold Converged? Maximum Force 0.001578 0.002500 YES RMS Force 0.000323 0.001667 YES Maximum Displacement 0.114080 0.010000 NO RMS Displacement 0.020962 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.941577 0.000000 3 O 1.669923 1.621724 0.000000 4 O 1.596375 3.968557 2.475330 0.000000 5 O 1.589305 3.150156 2.562030 2.513360 0.000000 6 O 3.804127 1.594675 2.554946 4.986608 4.321116 7 O 4.084882 1.603679 2.527774 4.644370 4.315090 8 O 6.861174 8.773094 7.238872 5.423262 7.904906 9 O 5.463403 7.739433 6.128369 4.400469 6.723071 10 O 4.502400 6.557165 5.107372 2.909745 5.121448 11 O 1.474413 3.747144 2.620479 2.608515 2.639189 12 O 3.235212 1.483134 2.589931 4.409111 2.700415 13 O 6.162121 8.799525 7.339349 4.864740 6.493423 14 O 9.443069 11.530534 10.395569 8.150581 9.168268 15 N 6.638716 8.763436 7.380999 5.093927 6.977979 16 N 7.627640 9.979422 8.683397 6.293048 7.602730 17 C 2.640202 5.310944 3.752547 1.449310 3.584447 18 C 5.884509 7.923111 6.465425 4.299395 6.517048 19 C 3.865276 6.136312 4.554171 2.411330 4.851724 20 C 6.258638 8.488563 6.922987 4.782344 7.140841 21 C 5.095317 7.534257 5.922528 3.791601 6.108564 22 C 6.655882 9.070195 7.675490 5.244880 6.869423 23 C 8.514599 10.617237 9.416814 7.144297 8.383462 24 C 7.536804 9.375330 8.116784 5.995345 7.729880 25 C 8.407517 10.258225 9.076958 6.938013 8.391978 26 H 2.171167 2.598483 2.566825 3.297277 0.992153 27 H 3.835051 2.171224 2.562770 4.876110 4.680893 28 H 4.213151 2.166275 2.836974 4.543066 4.231624 29 H 6.713412 8.639402 7.081848 5.404765 7.898464 30 H 6.061310 8.468412 6.860664 5.101582 7.289523 31 H 7.887283 10.366796 9.082725 6.674079 7.782661 32 H 2.717774 5.433892 3.871728 2.087755 3.907035 33 H 3.110875 5.906268 4.456110 2.075485 3.623751 34 H 6.437283 8.152200 6.766082 4.849884 7.096484 35 H 3.921509 5.788799 4.223906 2.599050 5.105902 36 H 7.093460 9.462288 7.889876 5.647373 7.892903 37 H 5.214827 7.894019 6.300456 4.030953 6.075561 38 H 7.694092 9.273465 8.057200 6.132842 7.978254 39 H 9.208596 10.861140 9.765267 7.751726 9.128933 6 7 8 9 10 6 O 0.000000 7 O 2.489591 0.000000 8 O 9.471425 8.813615 0.000000 9 O 8.178330 8.206291 2.637887 0.000000 10 O 7.628863 6.746224 3.202724 3.556692 0.000000 11 O 4.062022 5.070278 7.193449 5.305362 5.279375 12 O 2.595601 2.630045 9.613482 8.546995 7.059081 13 O 9.829190 9.333384 4.331734 4.284312 3.038034 14 O 12.900831 11.733079 7.496578 8.550772 6.065461 15 N 9.924944 8.896321 3.581613 4.791415 2.353282 16 N 11.220176 10.325234 5.640504 6.344595 4.181931 17 C 6.149142 6.025104 4.551964 3.238066 2.409800 18 C 8.954626 8.015242 2.383462 3.624547 1.416420 19 C 6.972091 6.521252 3.085668 2.418175 1.429298 20 C 9.307057 8.710205 1.414971 2.465295 2.394883 21 C 8.235058 7.986680 2.424255 1.427074 2.368627 22 C 10.219473 9.426974 4.387674 4.982019 2.979867 23 C 11.948407 10.793561 6.307884 7.415664 4.900317 24 C 10.633779 9.320401 4.418815 6.025550 3.303961 25 C 11.594081 10.233200 5.684358 7.193976 4.448455 26 H 3.788485 3.831321 8.708218 7.551265 5.948331 27 H 0.972199 2.846010 8.946865 7.603234 7.394307 28 H 3.371716 0.972830 8.647110 8.268818 6.402155 29 H 9.187453 8.761181 0.976883 1.984204 3.640527 30 H 8.844626 9.037041 3.199126 0.969010 4.296815 31 H 11.582662 10.842302 6.336550 6.735196 4.860323 32 H 6.008111 6.304684 4.876946 2.977463 3.348178 33 H 6.851025 6.697282 4.990631 3.808981 2.593433 34 H 9.184219 8.030018 2.330531 4.181563 2.069153 35 H 6.500489 6.015193 3.029492 2.464586 2.080778 36 H 10.291134 9.743335 2.081016 3.055966 3.235522 37 H 8.618672 8.510382 3.320108 2.092752 2.855269 38 H 10.508841 9.045353 4.233392 6.140685 3.428856 39 H 12.239294 10.711324 6.440639 8.134942 5.301666 11 12 13 14 15 11 O 0.000000 12 O 4.073585 0.000000 13 O 6.518533 8.988286 0.000000 14 O 10.239467 11.416926 4.569535 0.000000 15 N 7.366112 9.099913 2.308437 4.062362 0.000000 16 N 8.268070 10.004261 2.284071 2.286964 2.335739 17 C 3.007756 5.750832 3.758676 7.617016 4.399725 18 C 6.552878 8.464741 2.800193 5.526060 1.468172 19 C 4.320221 6.774384 3.424437 7.217640 3.483414 20 C 6.600179 9.141030 2.921715 6.431260 2.563888 21 C 5.219124 8.170454 2.958030 7.173269 3.463924 22 C 7.233720 9.248758 1.222345 3.591978 1.401910 23 C 9.312330 10.618684 3.619486 1.218448 2.847021 24 C 8.424948 9.675254 3.549463 3.576156 1.383399 25 C 9.321723 10.401377 4.070615 2.395818 2.409228 26 H 3.125371 1.804261 7.464529 9.966612 7.841252 27 H 3.932100 3.396460 9.645812 12.931404 9.733236 28 H 5.399589 2.824822 9.010923 11.085563 8.425798 29 H 6.868419 9.549544 4.741175 8.292931 4.367467 30 H 5.725927 9.220043 4.403293 8.783674 5.245137 31 H 8.417407 10.294882 2.471286 2.482021 3.242399 32 H 2.519316 5.946752 4.351653 8.501383 5.263014 33 H 3.476650 6.099384 3.092233 6.878363 4.111298 34 H 7.202908 8.792579 3.843971 5.920995 2.052091 35 H 4.380088 6.642013 4.471359 8.098697 4.218919 36 H 7.356040 10.039209 2.674350 6.046671 2.638287 37 H 5.216773 8.367558 2.331278 6.835661 3.574942 38 H 8.647231 9.691057 4.385734 4.508260 2.081513 39 H 10.203959 10.991078 5.152260 2.704213 3.390154 16 17 18 19 20 16 N 0.000000 17 C 5.540550 0.000000 18 C 3.693146 3.591353 0.000000 19 C 5.139754 1.512412 2.343326 0.000000 20 C 4.407985 3.732786 1.546511 2.408492 0.000000 21 C 4.966708 2.534945 2.432465 1.537566 1.547717 22 C 1.379154 4.369231 2.475912 3.825868 3.093144 23 C 1.414399 6.579472 4.310502 6.070230 5.256300 24 C 2.675306 5.536651 2.464959 4.610931 3.701513 25 C 2.385937 6.506540 3.728925 5.760280 4.877165 26 H 8.496307 4.486307 7.356726 5.695480 8.020262 27 H 11.156264 5.911744 8.659562 6.618877 8.884542 28 H 9.811349 5.957356 7.648073 6.382380 8.494341 29 H 6.322203 4.476315 3.108664 3.119718 1.919733 30 H 6.547242 3.824411 4.247514 3.207175 2.927094 31 H 1.014361 5.855958 4.493259 5.655336 5.027996 32 H 6.345404 1.093772 4.376746 2.143933 4.168976 33 H 4.812920 1.094060 3.663361 2.148193 3.915846 34 H 4.386815 4.362365 1.094556 3.011019 2.144722 35 H 6.098146 2.147972 2.881553 1.099213 2.865474 36 H 4.050869 4.485273 2.205976 3.336791 1.096926 37 H 4.557696 2.620272 2.948370 2.178575 2.179272 38 H 3.757188 5.812563 2.576883 4.735033 3.850509 39 H 3.376857 7.437625 4.589454 6.662687 5.780040 21 22 23 24 25 21 C 0.000000 22 C 3.596365 0.000000 23 C 6.039528 2.519478 0.000000 24 C 4.756685 2.420164 2.429632 0.000000 25 C 5.870966 2.848348 1.455057 1.349197 0.000000 26 H 7.004347 7.794606 9.207350 8.516483 9.165859 27 H 7.801676 10.073831 11.924888 10.493748 11.530973 28 H 7.895990 8.993780 10.180103 8.737062 9.586334 29 H 2.315444 5.012573 7.110182 5.316354 6.576275 30 H 1.962521 5.237804 7.700997 6.530165 7.618492 31 H 5.392312 2.028764 2.072006 3.689577 3.306225 32 H 2.724794 5.144538 7.476126 6.476037 7.464285 33 H 2.842675 3.774945 5.925543 5.269387 6.064765 34 H 3.228824 3.339768 4.713323 2.463203 3.812178 35 H 2.158482 4.783471 6.922533 5.197839 6.437830 36 H 2.215550 2.868668 4.944626 3.757025 4.746866 37 H 1.090809 3.270645 5.789644 4.951133 5.888608 38 H 5.002599 3.361199 3.432032 1.084616 2.131054 39 H 6.844744 3.929995 2.187251 2.125661 1.081711 26 27 28 29 30 26 H 0.000000 27 H 4.327097 0.000000 28 H 3.799214 3.749874 0.000000 29 H 8.688997 8.592643 8.702616 0.000000 30 H 8.144888 8.264136 9.127585 2.524662 0.000000 31 H 8.691397 11.546136 10.358678 6.932814 6.824110 32 H 4.755450 5.675046 6.399138 4.583885 3.420741 33 H 4.602699 6.722893 6.542973 5.032481 4.228709 34 H 7.859091 8.863770 7.622926 3.187419 4.883769 35 H 5.831315 6.045566 5.952838 2.916052 3.400116 36 H 8.812176 9.881594 9.509777 2.556309 3.198975 37 H 7.026335 8.251220 8.412831 3.249129 2.187232 38 H 8.702300 10.333940 8.449078 5.169101 6.745345 39 H 9.844144 12.203174 10.004164 7.371084 8.595370 31 32 33 34 35 31 H 0.000000 32 H 6.571615 0.000000 33 H 5.001328 1.792792 0.000000 34 H 5.285069 5.146014 4.583843 0.000000 35 H 6.681194 2.526435 3.053098 3.201784 0.000000 36 H 4.580793 4.866864 4.461745 2.823579 3.915637 37 H 4.795046 2.733794 2.539329 3.922781 3.038676 38 H 4.770970 6.751278 5.735433 2.101517 5.103670 39 H 4.219594 8.424805 7.036518 4.473428 7.255531 36 37 38 39 36 H 0.000000 37 H 2.400053 0.000000 38 H 4.088004 5.410795 0.000000 39 H 5.675996 6.928470 2.487900 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.800226 -0.101446 -1.011582 2 15 0 -5.115733 -0.797540 0.663756 3 8 0 -3.743660 0.012460 0.361590 4 8 0 -1.365965 0.044504 -0.326012 5 8 0 -2.890718 -1.639616 -1.401116 6 8 0 -6.282967 0.272022 0.472472 7 8 0 -5.086159 -0.986932 2.255938 8 8 0 2.686248 3.111330 1.567640 9 8 0 1.087030 3.695843 -0.447129 10 8 0 1.342318 0.337767 0.696643 11 8 0 -3.144488 0.912039 -2.025596 12 8 0 -5.254208 -2.027246 -0.153760 13 8 0 3.324477 0.229898 -1.603153 14 8 0 6.093055 -3.236104 -0.506587 15 7 0 3.628461 -0.217564 0.641007 16 7 0 4.699871 -1.490427 -0.998376 17 6 0 -0.330679 0.831257 -0.966092 18 6 0 2.638035 0.784285 1.054389 19 6 0 0.588131 1.392844 0.095887 20 6 0 2.819972 2.210488 0.484706 21 6 0 1.622104 2.373331 -0.481742 22 6 0 3.840541 -0.446753 -0.725685 23 6 0 5.359240 -2.355240 -0.094023 24 6 0 4.210452 -1.036214 1.592265 25 6 0 5.045839 -2.052929 1.294350 26 1 0 -3.776981 -2.032301 -1.189679 27 1 0 -6.003320 1.183972 0.660393 28 1 0 -4.452684 -1.671873 2.531550 29 1 0 2.146109 3.849103 1.223778 30 1 0 1.466893 4.199949 -1.182358 31 1 0 4.870072 -1.660474 -1.983791 32 1 0 -0.787950 1.650863 -1.527774 33 1 0 0.232870 0.181538 -1.642291 34 1 0 2.729328 0.853335 2.142943 35 1 0 -0.005393 1.914683 0.859877 36 1 0 3.787922 2.332435 -0.016741 37 1 0 1.911571 2.080896 -1.491968 38 1 0 3.949890 -0.790667 2.616085 39 1 0 5.491241 -2.664855 2.067177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3212533 0.0787785 0.0717607 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2756.8491523300 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45104506 A.U. after 10 cycles Convg = 0.9843D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001034304 RMS 0.000226358 Step number 33 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 9.30D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00148 0.00198 0.00308 0.00324 0.00443 Eigenvalues --- 0.00534 0.01159 0.01415 0.01875 0.02301 Eigenvalues --- 0.02482 0.02599 0.02642 0.02668 0.02789 Eigenvalues --- 0.02831 0.02855 0.03405 0.03550 0.03845 Eigenvalues --- 0.04189 0.04617 0.05065 0.05268 0.05474 Eigenvalues --- 0.05481 0.05533 0.05611 0.05790 0.05848 Eigenvalues --- 0.05987 0.06494 0.06655 0.07638 0.07932 Eigenvalues --- 0.08684 0.10760 0.11678 0.13494 0.13960 Eigenvalues --- 0.14681 0.15009 0.15127 0.15305 0.15718 Eigenvalues --- 0.15931 0.15975 0.16003 0.16041 0.16177 Eigenvalues --- 0.16312 0.16611 0.16909 0.17773 0.18325 Eigenvalues --- 0.18842 0.19816 0.21354 0.21472 0.21993 Eigenvalues --- 0.22232 0.22427 0.22734 0.23385 0.23716 Eigenvalues --- 0.24451 0.24604 0.25022 0.25560 0.27165 Eigenvalues --- 0.28109 0.28697 0.30772 0.33646 0.33855 Eigenvalues --- 0.34279 0.34313 0.34484 0.34836 0.36806 Eigenvalues --- 0.37836 0.39428 0.41523 0.44164 0.45939 Eigenvalues --- 0.48542 0.49307 0.50376 0.51133 0.51761 Eigenvalues --- 0.52118 0.53627 0.55692 0.57962 0.60865 Eigenvalues --- 0.61094 0.62287 0.63266 0.66483 0.76466 Eigenvalues --- 0.77096 0.78418 0.90010 0.93292 0.94165 Eigenvalues --- 0.95367 0.95747 0.98983 0.99938 1.02169 Eigenvalues --- 1.118251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.352 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.93317 -0.60279 -0.44146 -0.08830 -0.01857 DIIS coeff's: 0.09553 0.64830 -1.00408 0.22666 0.25155 Cosine: 0.694 > 0.500 Length: 1.326 GDIIS step was calculated using 10 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02161651 RMS(Int)= 0.00021327 Iteration 2 RMS(Cart)= 0.00051901 RMS(Int)= 0.00003031 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15570 -0.00019 -0.00171 0.00122 -0.00049 3.15520 R2 3.01671 -0.00007 -0.00142 0.00007 -0.00135 3.01536 R3 3.00335 0.00091 0.00207 0.00120 0.00327 3.00662 R4 2.78624 0.00023 0.00085 0.00042 0.00127 2.78751 R5 3.06461 -0.00103 0.00451 0.00032 0.00482 3.06944 R6 3.01350 -0.00095 -0.00284 -0.00025 -0.00310 3.01040 R7 3.03051 0.00002 -0.00172 0.00026 -0.00146 3.02905 R8 2.80272 0.00012 0.00016 0.00031 0.00046 2.80318 R9 2.73880 -0.00034 0.00058 0.00002 0.00061 2.73940 R10 1.87490 0.00035 0.00002 0.00109 0.00111 1.87601 R11 1.83719 -0.00007 0.00026 0.00032 0.00058 1.83777 R12 1.83838 -0.00013 -0.00003 0.00015 0.00013 1.83851 R13 2.67391 0.00062 0.00179 0.00222 0.00400 2.67791 R14 1.84604 0.00004 0.00036 0.00003 0.00039 1.84643 R15 2.69678 0.00024 0.00052 0.00016 0.00068 2.69746 R16 1.83116 0.00019 0.00028 -0.00002 0.00026 1.83142 R17 2.67665 0.00021 -0.00184 0.00022 -0.00162 2.67503 R18 2.70098 0.00019 0.00374 0.00014 0.00389 2.70487 R19 2.30990 0.00053 0.00055 0.00026 0.00082 2.31072 R20 2.30253 0.00016 0.00003 0.00002 0.00005 2.30258 R21 2.77444 0.00006 0.00220 0.00016 0.00236 2.77680 R22 2.64923 -0.00067 -0.00142 -0.00042 -0.00186 2.64737 R23 2.61425 -0.00014 -0.00018 -0.00011 -0.00030 2.61394 R24 2.60622 0.00003 0.00042 0.00021 0.00062 2.60685 R25 2.67283 -0.00011 0.00002 0.00023 0.00027 2.67309 R26 1.91686 -0.00006 -0.00006 0.00016 0.00010 1.91696 R27 2.85804 0.00009 -0.00058 0.00034 -0.00024 2.85780 R28 2.06693 0.00005 0.00029 0.00010 0.00039 2.06732 R29 2.06747 0.00002 0.00010 -0.00034 -0.00024 2.06723 R30 2.92248 -0.00004 -0.00366 -0.00005 -0.00371 2.91878 R31 2.06841 -0.00001 0.00001 -0.00001 0.00001 2.06842 R32 2.90558 -0.00023 -0.00053 0.00060 0.00005 2.90563 R33 2.07721 -0.00005 -0.00068 -0.00033 -0.00101 2.07620 R34 2.92476 0.00003 -0.00007 -0.00075 -0.00081 2.92395 R35 2.07289 -0.00015 -0.00067 -0.00024 -0.00090 2.07199 R36 2.06133 -0.00002 -0.00005 0.00039 0.00034 2.06167 R37 2.74966 -0.00005 0.00078 0.00032 0.00111 2.75077 R38 2.54961 0.00008 0.00011 0.00004 0.00015 2.54977 R39 2.04963 -0.00005 -0.00003 0.00023 0.00020 2.04983 R40 2.04414 -0.00007 -0.00020 0.00018 -0.00001 2.04412 A1 1.71955 0.00063 0.00227 0.00239 0.00468 1.72423 A2 1.80842 -0.00089 -0.00519 -0.00062 -0.00582 1.80260 A3 1.96788 -0.00007 0.00223 -0.00068 0.00157 1.96945 A4 1.81821 -0.00024 -0.00030 -0.00231 -0.00260 1.81561 A5 2.02894 0.00003 0.00038 0.00045 0.00086 2.02981 A6 2.07534 0.00047 0.00025 0.00089 0.00113 2.07647 A7 1.83582 0.00039 -0.00100 0.00076 -0.00024 1.83558 A8 1.80120 -0.00036 -0.00088 -0.00163 -0.00256 1.79864 A9 1.97188 -0.00023 -0.00305 0.00061 -0.00244 1.96944 A10 1.78421 0.00008 0.00147 -0.00007 0.00141 1.78562 A11 2.00605 -0.00027 0.00289 -0.00197 0.00090 2.00696 A12 2.03875 0.00041 0.00050 0.00219 0.00269 2.04144 A13 2.21072 -0.00101 -0.00629 -0.00379 -0.01008 2.20064 A14 2.09642 0.00034 0.00211 0.00068 0.00278 2.09920 A15 1.96241 -0.00029 -0.00551 -0.00122 -0.00674 1.95568 A16 1.97732 0.00021 0.00120 0.00085 0.00205 1.97937 A17 1.95674 0.00005 0.00099 -0.00032 0.00067 1.95741 A18 1.83763 0.00022 -0.00279 0.00261 -0.00018 1.83744 A19 1.89307 -0.00013 -0.00016 0.00082 0.00065 1.89372 A20 1.93494 -0.00026 0.00187 -0.00063 0.00116 1.93610 A21 2.08071 -0.00014 -0.00012 0.00040 0.00043 2.08113 A22 2.08748 0.00006 -0.00049 -0.00029 -0.00063 2.08685 A23 2.10594 0.00009 -0.00000 0.00036 0.00044 2.10638 A24 2.24818 -0.00008 -0.00036 0.00003 -0.00033 2.24784 A25 2.00809 0.00004 -0.00008 -0.00005 -0.00013 2.00796 A26 2.02687 0.00005 0.00045 0.00001 0.00047 2.02733 A27 1.90225 0.00027 0.00039 0.00111 0.00150 1.90375 A28 1.91233 -0.00008 -0.00078 0.00051 -0.00027 1.91206 A29 1.89498 -0.00006 -0.00045 -0.00083 -0.00128 1.89370 A30 1.91381 0.00001 -0.00016 0.00067 0.00050 1.91431 A31 1.91939 -0.00016 0.00280 -0.00139 0.00141 1.92080 A32 1.92086 0.00003 -0.00177 -0.00007 -0.00184 1.91901 A33 1.90803 -0.00022 -0.00165 0.00035 -0.00128 1.90676 A34 1.88105 0.00016 0.00162 0.00088 0.00244 1.88349 A35 1.92556 -0.00000 0.00185 -0.00127 0.00059 1.92616 A36 2.03333 0.00015 0.00022 0.00064 0.00090 2.03423 A37 1.84087 0.00005 -0.00120 -0.00018 -0.00139 1.83948 A38 1.87377 -0.00014 -0.00071 -0.00060 -0.00134 1.87243 A39 1.91941 -0.00005 0.00000 -0.00081 -0.00082 1.91859 A40 1.84813 0.00009 0.00299 -0.00075 0.00215 1.85028 A41 1.92114 -0.00001 -0.00289 -0.00010 -0.00294 1.91820 A42 1.96225 -0.00015 -0.00229 -0.00013 -0.00238 1.95987 A43 1.91377 0.00007 0.00025 0.00088 0.00111 1.91488 A44 1.89809 0.00005 0.00194 0.00087 0.00284 1.90093 A45 1.86929 0.00016 -0.00042 0.00083 0.00036 1.86965 A46 1.91535 0.00005 -0.00042 0.00061 0.00021 1.91556 A47 1.94173 -0.00009 -0.00241 0.00124 -0.00117 1.94056 A48 1.80904 -0.00012 0.00249 -0.00146 0.00104 1.81009 A49 1.95490 0.00003 0.00197 -0.00029 0.00174 1.95664 A50 1.96688 -0.00002 -0.00090 -0.00101 -0.00193 1.96495 A51 1.90679 -0.00008 -0.00002 0.00102 0.00109 1.90789 A52 1.95255 -0.00003 -0.00118 -0.00175 -0.00299 1.94956 A53 1.95025 -0.00003 -0.00127 -0.00078 -0.00207 1.94818 A54 1.79137 0.00009 0.00259 0.00033 0.00287 1.79423 A55 1.93416 0.00004 0.00119 0.00088 0.00206 1.93622 A56 1.92273 0.00001 -0.00100 0.00043 -0.00051 1.92222 A57 2.14773 0.00000 -0.00053 0.00048 -0.00004 2.14769 A58 2.14128 -0.00012 0.00009 -0.00042 -0.00031 2.14096 A59 1.99405 0.00012 0.00051 -0.00010 0.00039 1.99444 A60 2.10168 0.00004 0.00011 0.00012 0.00023 2.10191 A61 2.21805 -0.00002 -0.00006 0.00004 -0.00003 2.21803 A62 1.96345 -0.00002 -0.00006 -0.00016 -0.00020 1.96325 A63 2.15866 -0.00005 0.00023 -0.00012 0.00008 2.15874 A64 1.99769 0.00006 0.00080 -0.00007 0.00074 1.99843 A65 2.12678 -0.00001 -0.00103 0.00020 -0.00082 2.12596 A66 2.09511 -0.00005 -0.00036 0.00004 -0.00032 2.09479 A67 2.06631 0.00005 0.00014 0.00000 0.00014 2.06645 A68 2.12174 0.00000 0.00023 -0.00005 0.00018 2.12192 D1 -2.50370 0.00015 -0.00880 -0.01734 -0.02613 -2.52983 D2 -0.63754 -0.00012 -0.00961 -0.01921 -0.02883 -0.66637 D3 1.62895 -0.00023 -0.01171 -0.01899 -0.03069 1.59826 D4 -2.44349 -0.00040 0.00720 0.01671 0.02394 -2.41955 D5 1.98161 0.00041 0.01209 0.01717 0.02926 2.01087 D6 -0.33761 -0.00005 0.01171 0.01768 0.02937 -0.30824 D7 0.59737 0.00004 0.03738 0.00714 0.04452 0.64189 D8 2.38840 0.00036 0.03812 0.00881 0.04695 2.43536 D9 -1.60237 0.00056 0.03868 0.00796 0.04661 -1.55576 D10 -1.83777 0.00041 -0.01982 0.02424 0.00440 -1.83338 D11 2.58135 0.00032 -0.02082 0.02465 0.00385 2.58520 D12 0.36365 0.00020 -0.01891 0.02270 0.00379 0.36745 D13 -0.49642 -0.00004 -0.00985 0.00132 -0.00859 -0.50501 D14 1.38006 -0.00027 -0.01077 -0.00023 -0.01094 1.36912 D15 -2.67657 0.00014 -0.00712 0.00125 -0.00588 -2.68245 D16 -1.31015 -0.00007 -0.02201 0.00070 -0.02132 -1.33146 D17 3.07005 -0.00041 -0.02117 0.00042 -0.02072 3.04932 D18 0.86456 -0.00038 -0.02634 0.00161 -0.02474 0.83982 D19 2.64220 -0.00021 -0.00989 -0.01347 -0.02336 2.61884 D20 0.54801 -0.00033 -0.00945 -0.01527 -0.02472 0.52329 D21 -1.55035 -0.00029 -0.00655 -0.01499 -0.02154 -1.57189 D22 -2.40598 0.00008 -0.00269 0.00206 -0.00060 -2.40658 D23 -0.45321 0.00004 -0.00016 0.00107 0.00090 -0.45230 D24 1.73556 -0.00001 -0.00336 0.00110 -0.00227 1.73329 D25 -2.61904 0.00002 0.02984 -0.00139 0.02846 -2.59058 D26 1.69280 -0.00003 0.02739 -0.00142 0.02600 1.71880 D27 -0.47237 -0.00000 0.03058 -0.00008 0.03046 -0.44191 D28 -2.35614 -0.00005 0.01418 0.00097 0.01519 -2.34095 D29 -0.13058 0.00009 0.01442 0.00261 0.01714 -0.11344 D30 1.91022 0.00002 0.01553 0.00170 0.01727 1.92749 D31 2.54902 -0.00018 -0.02248 -0.00141 -0.02390 2.52512 D32 0.42487 -0.00003 -0.02156 -0.00034 -0.02188 0.40299 D33 -1.62380 -0.00014 -0.02404 -0.00090 -0.02493 -1.64873 D34 1.17061 0.00011 -0.00350 0.00464 0.00113 1.17174 D35 -0.96628 -0.00003 -0.00447 0.00272 -0.00175 -0.96802 D36 -3.04224 0.00002 -0.00281 0.00323 0.00042 -3.04182 D37 -1.82775 -0.00001 -0.00162 0.00084 -0.00078 -1.82853 D38 2.31855 -0.00016 -0.00259 -0.00108 -0.00366 2.31489 D39 0.24258 -0.00010 -0.00092 -0.00057 -0.00149 0.24109 D40 0.11524 -0.00010 -0.00237 0.00006 -0.00232 0.11293 D41 -3.04313 -0.00010 0.00306 -0.00271 0.00036 -3.04277 D42 3.11205 0.00002 -0.00431 0.00384 -0.00048 3.11157 D43 -0.04632 0.00002 0.00112 0.00108 0.00220 -0.04413 D44 3.04485 0.00008 -0.00148 0.00264 0.00116 3.04600 D45 -0.10751 0.00010 -0.00142 0.00257 0.00114 -0.10637 D46 0.04860 -0.00003 0.00043 -0.00122 -0.00078 0.04782 D47 -3.10376 -0.00001 0.00049 -0.00129 -0.00079 -3.10455 D48 -3.13550 0.00000 0.00156 -0.00177 -0.00022 -3.13572 D49 0.02280 -0.00000 -0.00385 0.00097 -0.00289 0.01991 D50 -0.00546 -0.00001 0.00292 -0.00271 0.00021 -0.00525 D51 -3.13034 -0.00002 -0.00248 0.00003 -0.00246 -3.13280 D52 -3.14157 -0.00000 0.00105 0.00142 0.00248 -3.13909 D53 0.00199 -0.00002 0.00446 -0.00264 0.00181 0.00380 D54 0.01168 0.00001 -0.00032 0.00237 0.00205 0.01373 D55 -3.12795 -0.00000 0.00309 -0.00170 0.00138 -3.12656 D56 1.20173 -0.00003 -0.00714 -0.00869 -0.01579 1.18594 D57 -3.02682 -0.00005 -0.00485 -0.01025 -0.01513 -3.04196 D58 -0.91306 -0.00003 -0.00371 -0.00861 -0.01233 -0.92539 D59 -2.98817 0.00003 -0.00796 -0.00699 -0.01491 -3.00308 D60 -0.93354 0.00001 -0.00567 -0.00855 -0.01425 -0.94779 D61 1.18022 0.00003 -0.00453 -0.00691 -0.01144 1.16878 D62 -0.87372 -0.00003 -0.00849 -0.00752 -0.01598 -0.88970 D63 1.18090 -0.00004 -0.00620 -0.00908 -0.01532 1.16559 D64 -2.98851 -0.00003 -0.00506 -0.00745 -0.01251 -3.00103 D65 1.81241 -0.00000 -0.00102 -0.00360 -0.00464 1.80776 D66 -0.21221 -0.00007 -0.00156 -0.00396 -0.00552 -0.21773 D67 -2.33734 0.00001 -0.00307 -0.00167 -0.00478 -2.34213 D68 -2.31986 -0.00006 -0.00174 -0.00198 -0.00372 -2.32359 D69 1.93871 -0.00013 -0.00228 -0.00234 -0.00460 1.93411 D70 -0.18643 -0.00004 -0.00380 -0.00005 -0.00386 -0.19029 D71 -0.26180 -0.00001 -0.00368 -0.00225 -0.00592 -0.26772 D72 -2.28642 -0.00007 -0.00422 -0.00261 -0.00680 -2.29321 D73 1.87163 0.00001 -0.00573 -0.00032 -0.00606 1.86557 D74 -2.60733 -0.00008 0.01979 -0.00124 0.01850 -2.58882 D75 -0.53277 -0.00010 0.01972 -0.00262 0.01706 -0.51571 D76 1.51964 -0.00002 0.02056 -0.00154 0.01897 1.53861 D77 1.57946 0.00001 0.01919 0.00031 0.01948 1.59895 D78 -2.62916 -0.00001 0.01912 -0.00107 0.01804 -2.61113 D79 -0.57676 0.00007 0.01996 0.00001 0.01995 -0.55680 D80 -0.54326 -0.00001 0.01900 -0.00132 0.01766 -0.52560 D81 1.53130 -0.00003 0.01893 -0.00270 0.01621 1.54751 D82 -2.69948 0.00005 0.01978 -0.00162 0.01813 -2.68135 D83 0.49207 -0.00011 -0.00990 0.00389 -0.00602 0.48605 D84 -1.55012 -0.00006 -0.01081 0.00331 -0.00755 -1.55766 D85 2.67257 -0.00016 -0.01317 0.00192 -0.01124 2.66132 D86 2.48387 0.00003 -0.00928 0.00437 -0.00498 2.47889 D87 0.44169 0.00009 -0.01019 0.00379 -0.00651 0.43517 D88 -1.61882 -0.00002 -0.01254 0.00240 -0.01021 -1.62902 D89 -1.68221 -0.00002 -0.00578 0.00254 -0.00326 -1.68546 D90 2.55880 0.00004 -0.00669 0.00196 -0.00479 2.55401 D91 0.49829 -0.00007 -0.00905 0.00057 -0.00848 0.48981 D92 3.13973 0.00000 0.00128 -0.00204 -0.00076 3.13898 D93 -0.00984 0.00002 0.00237 -0.00173 0.00063 -0.00921 D94 -0.00398 0.00002 -0.00240 0.00236 -0.00004 -0.00402 D95 3.12962 0.00003 -0.00131 0.00266 0.00135 3.13098 D96 -0.02100 0.00001 0.00029 -0.00066 -0.00037 -0.02136 D97 3.12884 -0.00001 -0.00082 -0.00098 -0.00180 3.12704 D98 3.13214 -0.00002 0.00022 -0.00058 -0.00036 3.13178 D99 -0.00121 -0.00003 -0.00090 -0.00090 -0.00179 -0.00301 Item Value Threshold Converged? Maximum Force 0.001034 0.002500 YES RMS Force 0.000226 0.001667 YES Maximum Displacement 0.110820 0.010000 NO RMS Displacement 0.021544 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.936130 0.000000 3 O 1.669662 1.624277 0.000000 4 O 1.595659 3.979567 2.479571 0.000000 5 O 1.591036 3.142723 2.557287 2.511614 0.000000 6 O 3.796046 1.593036 2.555459 4.985527 4.321531 7 O 4.081263 1.602906 2.526615 4.663128 4.296754 8 O 6.871777 8.788212 7.242409 5.439260 7.923095 9 O 5.474966 7.737645 6.126963 4.416575 6.745944 10 O 4.495583 6.556085 5.087768 2.902371 5.128972 11 O 1.475086 3.728599 2.622162 2.609158 2.642151 12 O 3.222029 1.483378 2.590214 4.417256 2.688724 13 O 6.115780 8.763389 7.291479 4.813077 6.460723 14 O 9.395208 11.504890 10.348766 8.099116 9.124368 15 N 6.614721 8.756743 7.353608 5.066625 6.963656 16 N 7.579084 9.948553 8.634983 6.239687 7.561837 17 C 2.641951 5.312781 3.749071 1.449630 3.598908 18 C 5.876549 7.927077 6.450630 4.291716 6.519956 19 C 3.861106 6.132691 4.539975 2.412766 4.861143 20 C 6.255203 8.490229 6.912665 4.780846 7.148110 21 C 5.093517 7.529086 5.911079 3.792261 6.120691 22 C 6.615667 9.045005 7.633573 5.199247 6.840067 23 C 8.471861 10.596367 9.374253 7.097432 8.346194 24 C 7.516883 9.378293 8.094449 5.972810 7.717164 25 C 8.378757 10.254227 9.047231 6.905797 8.368890 26 H 2.168632 2.595860 2.569442 3.306887 0.992742 27 H 3.835648 2.171300 2.566469 4.876121 4.688423 28 H 4.219951 2.166068 2.845966 4.582268 4.211174 29 H 6.729343 8.654479 7.089881 5.427078 7.921740 30 H 6.053695 8.447526 6.842956 5.100582 7.295640 31 H 7.828527 10.323504 9.025279 6.611264 7.731054 32 H 2.714092 5.420601 3.862242 2.087995 3.915729 33 H 3.121641 5.920781 4.462483 2.074737 3.653579 34 H 6.442229 8.173081 6.765393 4.857608 7.109153 35 H 3.913655 5.779517 4.205091 2.606915 5.108738 36 H 7.083647 9.458985 7.875089 5.637814 7.894306 37 H 5.209644 7.885853 6.287264 4.025356 6.088504 38 H 7.686756 9.291075 8.047161 6.124781 7.977236 39 H 9.184487 10.865171 9.740742 7.724618 9.109404 6 7 8 9 10 6 O 0.000000 7 O 2.489125 0.000000 8 O 9.456467 8.847665 0.000000 9 O 8.146095 8.220079 2.633060 0.000000 10 O 7.603432 6.752981 3.201789 3.555861 0.000000 11 O 4.039095 5.061072 7.205111 5.319455 5.274041 12 O 2.595148 2.631750 9.636091 8.548027 7.073580 13 O 9.772600 9.310476 4.337573 4.284552 3.037316 14 O 12.860694 11.716205 7.500838 8.549719 6.065848 15 N 9.896216 8.902214 3.585123 4.788896 2.352553 16 N 11.172217 10.305236 5.645936 6.344061 4.181561 17 C 6.131448 6.037250 4.559655 3.248455 2.410661 18 C 8.933005 8.032719 2.383829 3.620462 1.415565 19 C 6.942042 6.531023 3.094628 2.419420 1.431357 20 C 9.280926 8.728564 1.417090 2.462737 2.394711 21 C 8.201839 7.996671 2.425773 1.427433 2.372176 22 C 10.174457 9.413812 4.392309 4.981029 2.979492 23 C 11.911199 10.782434 6.312053 7.414270 4.900341 24 C 10.615752 9.335153 4.419959 6.021843 3.303106 25 C 11.571778 10.239464 5.686327 7.191098 4.448164 26 H 3.788923 3.822796 8.735548 7.569761 5.969748 27 H 0.972505 2.841943 8.920946 7.565916 7.357298 28 H 3.370526 0.972898 8.720395 8.318087 6.443063 29 H 9.171369 8.795759 0.977089 1.978987 3.640395 30 H 8.791788 9.035493 3.209102 0.969148 4.298713 31 H 11.523618 10.809977 6.342766 6.735266 4.859350 32 H 5.974476 6.304862 4.891172 2.996736 3.350767 33 H 6.847357 6.718606 4.987232 3.811875 2.601369 34 H 9.178687 8.065844 2.329493 4.177910 2.068830 35 H 6.461267 6.023499 3.052790 2.463736 2.080067 36 H 10.260475 9.757726 2.081677 3.053198 3.237049 37 H 8.583196 8.516861 3.319595 2.091777 2.869501 38 H 10.503988 9.075802 4.232808 6.136477 3.428271 39 H 12.225566 10.725195 6.441174 8.131408 5.301792 11 12 13 14 15 11 O 0.000000 12 O 4.036867 0.000000 13 O 6.471503 8.957766 0.000000 14 O 10.191558 11.402958 4.570326 0.000000 15 N 7.342795 9.105924 2.307903 4.062405 0.000000 16 N 8.219754 9.982444 2.284545 2.287263 2.335482 17 C 3.006952 5.754098 3.716619 7.583632 4.379580 18 C 6.545262 8.481425 2.800474 5.527446 1.469421 19 C 4.314941 6.778687 3.408845 7.209732 3.479787 20 C 6.597187 9.150289 2.925117 6.432075 2.563969 21 C 5.216875 8.170580 2.954806 7.171249 3.462224 22 C 7.193864 9.232807 1.222778 3.592427 1.400927 23 C 9.269994 10.610174 3.620030 1.218474 2.847041 24 C 8.405568 9.694201 3.549152 3.576549 1.383240 25 C 9.293539 10.413384 4.070999 2.396361 2.409211 26 H 3.106359 1.794664 7.439874 9.944163 7.845446 27 H 3.927582 3.398105 9.585777 12.883486 9.694170 28 H 5.401136 2.819842 9.017027 11.090979 8.463984 29 H 6.885782 9.569634 4.745517 8.296263 4.370144 30 H 5.716799 9.199119 4.408936 8.790972 5.251396 31 H 8.358125 10.257493 2.471454 2.482877 3.241961 32 H 2.513304 5.929370 4.318221 8.473317 5.249653 33 H 3.480640 6.117913 3.036197 6.837566 4.083833 34 H 7.207913 8.827492 3.843818 5.920494 2.052114 35 H 4.370426 6.640357 4.460723 8.098383 4.224994 36 H 7.345995 10.042217 2.683705 6.050224 2.640189 37 H 5.207722 8.363708 2.332621 6.837871 3.577879 38 H 8.640079 9.726447 4.385681 4.508480 2.081942 39 H 10.180085 11.013304 5.152651 2.704919 3.390158 16 17 18 19 20 16 N 0.000000 17 C 5.503238 0.000000 18 C 3.694305 3.584898 0.000000 19 C 5.128949 1.512283 2.345257 0.000000 20 C 4.409963 3.728169 1.544550 2.410937 0.000000 21 C 4.964346 2.532840 2.431584 1.537591 1.547288 22 C 1.379484 4.335130 2.476466 3.815277 3.094764 23 C 1.414540 6.548422 4.311828 6.063045 5.257015 24 C 2.675352 5.521299 2.465459 4.610355 3.699660 25 C 2.386383 6.485546 3.729799 5.757621 4.876126 26 H 8.472008 4.501288 7.375173 5.710402 8.035856 27 H 11.102406 5.892948 8.626281 6.581139 8.849531 28 H 9.817169 5.995802 7.701481 6.426853 8.549532 29 H 6.326368 4.488176 3.108923 3.129095 1.921599 30 H 6.554254 3.817843 4.251820 3.202515 2.936655 31 H 1.014413 5.811777 4.494091 5.641161 5.030673 32 H 6.315104 1.093979 4.375453 2.144338 4.171645 33 H 4.765555 1.093931 3.652061 2.149003 3.900962 34 H 4.386546 4.366874 1.094559 3.020593 2.142002 35 H 6.094120 2.148271 2.892941 1.098679 2.878567 36 H 4.057016 4.473660 2.205111 3.336379 1.096449 37 H 4.559680 2.613601 2.952779 2.180217 2.178655 38 H 3.757371 5.807104 2.577446 4.739470 3.847808 39 H 3.377347 7.420533 4.590188 6.662113 5.778027 21 22 23 24 25 21 C 0.000000 22 C 3.593810 0.000000 23 C 6.037545 2.519701 0.000000 24 C 4.754941 2.419474 2.429996 0.000000 25 C 5.869244 2.848303 1.455645 1.349279 0.000000 26 H 7.017568 7.779636 9.191636 8.527867 9.168107 27 H 7.762428 10.022362 11.879082 10.462663 11.496456 28 H 7.940999 9.009662 10.193964 8.783302 9.620449 29 H 2.317094 5.015982 7.113434 5.317295 6.577856 30 H 1.963372 5.244112 7.708168 6.536043 7.625137 31 H 5.389354 2.029021 2.072463 3.689659 3.306950 32 H 2.728763 5.118504 7.451024 6.465999 7.448633 33 H 2.833977 3.730361 5.886727 5.248070 6.037568 34 H 3.229738 3.339118 4.712857 2.461972 3.811020 35 H 2.160216 4.779852 6.923512 5.208147 6.445197 36 H 2.213437 2.874505 4.948026 3.755796 4.747032 37 H 1.090990 3.273027 5.792057 4.953960 5.891497 38 H 5.001856 3.360788 3.432298 1.084723 2.130739 39 H 6.843093 3.929954 2.187864 2.125835 1.081703 26 27 28 29 30 26 H 0.000000 27 H 4.333930 0.000000 28 H 3.787723 3.750283 0.000000 29 H 8.717164 8.567160 8.776138 0.000000 30 H 8.143187 8.208727 9.162138 2.533162 0.000000 31 H 8.653027 11.483913 10.350201 6.937552 6.830803 32 H 4.754982 5.644964 6.425041 4.602676 3.417994 33 H 4.633430 6.717271 6.587738 5.032714 4.215055 34 H 7.891114 8.843858 7.696442 3.187738 4.889469 35 H 5.839549 5.996602 5.999775 2.937833 3.393665 36 H 8.821207 9.843351 9.560314 2.556092 3.210741 37 H 7.037565 8.211708 8.452364 3.246730 2.180579 38 H 8.727624 10.313401 8.513248 5.169060 6.751111 39 H 9.852978 12.175310 10.045115 7.371550 8.601665 31 32 33 34 35 31 H 0.000000 32 H 6.534021 0.000000 33 H 4.945973 1.791698 0.000000 34 H 5.284736 5.154377 4.582153 0.000000 35 H 6.672263 2.523023 3.054347 3.225049 0.000000 36 H 4.588700 4.863257 4.437021 2.819629 3.925828 37 H 4.795979 2.730178 2.526330 3.927003 3.038273 38 H 4.771175 6.749952 5.724739 2.100391 5.120597 39 H 4.220487 8.412230 7.014007 4.471988 7.265681 36 37 38 39 36 H 0.000000 37 H 2.395387 0.000000 38 H 4.084675 5.414318 0.000000 39 H 5.674333 6.931373 2.487448 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.784151 -0.128656 -1.000424 2 15 0 -5.115147 -0.775649 0.663522 3 8 0 -3.722298 0.008187 0.373957 4 8 0 -1.344432 0.020561 -0.328806 5 8 0 -2.884106 -1.675610 -1.358665 6 8 0 -6.257400 0.316908 0.465176 7 8 0 -5.098528 -0.967611 2.254805 8 8 0 2.704762 3.139379 1.531986 9 8 0 1.092956 3.700846 -0.472967 10 8 0 1.341747 0.359221 0.716904 11 8 0 -3.130637 0.867452 -2.031732 12 8 0 -5.268980 -1.999738 -0.160101 13 8 0 3.292550 0.202886 -1.605856 14 8 0 6.059586 -3.258326 -0.487193 15 7 0 3.623246 -0.209515 0.640693 16 7 0 4.667053 -1.515009 -0.990449 17 6 0 -0.317511 0.817238 -0.970808 18 6 0 2.642993 0.805443 1.050769 19 6 0 0.588955 1.402195 0.088976 20 6 0 2.826166 2.220692 0.459877 21 6 0 1.622896 2.375715 -0.500440 22 6 0 3.817336 -0.461553 -0.723639 23 6 0 5.334514 -2.367627 -0.080250 24 6 0 4.213388 -1.014618 1.598239 25 6 0 5.040420 -2.040247 1.307278 26 1 0 -3.786493 -2.044204 -1.170582 27 1 0 -5.964525 1.222625 0.664345 28 1 0 -4.494852 -1.678323 2.532282 29 1 0 2.165401 3.874696 1.181127 30 1 0 1.450943 4.190971 -1.228526 31 1 0 4.822280 -1.702796 -1.975170 32 1 0 -0.784473 1.624480 -1.542731 33 1 0 0.256725 0.169601 -1.639766 34 1 0 2.749553 0.890223 2.136825 35 1 0 -0.012733 1.933083 0.839459 36 1 0 3.789802 2.333009 -0.050996 37 1 0 1.907667 2.077486 -1.510501 38 1 0 3.967287 -0.751136 2.621291 39 1 0 5.494087 -2.640145 2.084703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3206989 0.0791495 0.0719808 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2758.5990668147 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45113313 A.U. after 11 cycles Convg = 0.8449D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001666296 RMS 0.000296238 Step number 34 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 1.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00195 0.00296 0.00307 0.00335 Eigenvalues --- 0.00539 0.01148 0.01405 0.01695 0.02260 Eigenvalues --- 0.02476 0.02599 0.02646 0.02662 0.02790 Eigenvalues --- 0.02832 0.02862 0.03398 0.03507 0.03643 Eigenvalues --- 0.04194 0.04658 0.05019 0.05270 0.05458 Eigenvalues --- 0.05474 0.05485 0.05613 0.05787 0.05840 Eigenvalues --- 0.05983 0.06523 0.06687 0.07633 0.07895 Eigenvalues --- 0.08684 0.10780 0.11721 0.13482 0.13937 Eigenvalues --- 0.14723 0.15044 0.15134 0.15258 0.15730 Eigenvalues --- 0.15924 0.16001 0.16014 0.16035 0.16205 Eigenvalues --- 0.16335 0.16615 0.16903 0.17797 0.18333 Eigenvalues --- 0.18850 0.19863 0.20691 0.21416 0.22072 Eigenvalues --- 0.22279 0.22429 0.22683 0.23359 0.23700 Eigenvalues --- 0.24420 0.24602 0.25022 0.25564 0.27100 Eigenvalues --- 0.28157 0.29201 0.31002 0.33647 0.33919 Eigenvalues --- 0.34291 0.34316 0.34490 0.34886 0.37146 Eigenvalues --- 0.37788 0.39931 0.41614 0.44663 0.47495 Eigenvalues --- 0.48548 0.49298 0.50429 0.51130 0.51759 Eigenvalues --- 0.52297 0.53614 0.55675 0.57867 0.60959 Eigenvalues --- 0.61187 0.62533 0.65911 0.69799 0.76442 Eigenvalues --- 0.77144 0.78952 0.90780 0.93797 0.94178 Eigenvalues --- 0.95171 0.98799 0.99655 0.99937 1.05471 Eigenvalues --- 1.084711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.429 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.58301 -0.65813 0.59442 -0.90935 0.56656 DIIS coeff's: -0.29094 0.01231 0.31248 -0.85023 0.63988 Cosine: 0.619 > 0.500 Length: 0.958 GDIIS step was calculated using 10 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.02685277 RMS(Int)= 0.00030611 Iteration 2 RMS(Cart)= 0.00076309 RMS(Int)= 0.00001680 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001680 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15520 0.00066 -0.00129 0.00100 -0.00029 3.15491 R2 3.01536 -0.00023 -0.00151 -0.00003 -0.00154 3.01382 R3 3.00662 -0.00017 0.00138 0.00133 0.00271 3.00933 R4 2.78751 -0.00031 0.00052 0.00032 0.00084 2.78835 R5 3.06944 -0.00157 0.00274 0.00036 0.00310 3.07254 R6 3.01040 0.00000 -0.00271 0.00035 -0.00237 3.00804 R7 3.02905 0.00042 -0.00167 0.00068 -0.00098 3.02807 R8 2.80318 -0.00029 0.00010 -0.00008 0.00002 2.80320 R9 2.73940 -0.00062 -0.00021 0.00007 -0.00014 2.73926 R10 1.87601 -0.00017 0.00023 0.00012 0.00035 1.87636 R11 1.83777 -0.00040 -0.00008 0.00023 0.00015 1.83792 R12 1.83851 -0.00020 -0.00018 0.00014 -0.00004 1.83847 R13 2.67791 -0.00087 0.00039 0.00117 0.00155 2.67947 R14 1.84643 -0.00017 -0.00024 0.00027 0.00003 1.84646 R15 2.69746 0.00039 0.00160 -0.00100 0.00060 2.69805 R16 1.83142 -0.00009 0.00005 -0.00000 0.00005 1.83147 R17 2.67503 0.00032 -0.00114 0.00039 -0.00073 2.67430 R18 2.70487 -0.00053 0.00199 -0.00021 0.00178 2.70665 R19 2.31072 0.00023 0.00065 0.00003 0.00068 2.31139 R20 2.30258 0.00006 0.00010 -0.00002 0.00008 2.30266 R21 2.77680 -0.00016 0.00146 -0.00006 0.00140 2.77820 R22 2.64737 -0.00043 -0.00148 -0.00020 -0.00169 2.64568 R23 2.61394 -0.00011 -0.00020 0.00001 -0.00019 2.61376 R24 2.60685 -0.00025 0.00011 0.00021 0.00033 2.60717 R25 2.67309 -0.00021 -0.00018 0.00020 0.00002 2.67311 R26 1.91696 -0.00012 -0.00008 0.00012 0.00003 1.91700 R27 2.85780 0.00019 -0.00009 0.00035 0.00026 2.85806 R28 2.06732 -0.00003 0.00027 -0.00014 0.00012 2.06744 R29 2.06723 0.00003 -0.00006 0.00000 -0.00006 2.06717 R30 2.91878 0.00034 -0.00210 0.00040 -0.00169 2.91709 R31 2.06842 -0.00001 0.00004 -0.00005 -0.00000 2.06841 R32 2.90563 -0.00015 -0.00029 -0.00020 -0.00052 2.90511 R33 2.07620 0.00010 -0.00061 0.00016 -0.00045 2.07575 R34 2.92395 0.00036 0.00064 -0.00106 -0.00043 2.92352 R35 2.07199 0.00013 -0.00012 -0.00031 -0.00043 2.07156 R36 2.06167 -0.00022 -0.00035 0.00030 -0.00006 2.06162 R37 2.75077 -0.00038 0.00027 0.00021 0.00047 2.75124 R38 2.54977 0.00003 0.00010 -0.00000 0.00010 2.54986 R39 2.04983 -0.00013 -0.00009 0.00017 0.00008 2.04991 R40 2.04412 -0.00007 -0.00016 0.00017 0.00001 2.04413 A1 1.72423 -0.00002 0.00253 0.00161 0.00415 1.72839 A2 1.80260 0.00118 -0.00418 0.00028 -0.00391 1.79869 A3 1.96945 -0.00086 0.00107 -0.00100 0.00009 1.96954 A4 1.81561 -0.00105 -0.00116 -0.00293 -0.00408 1.81154 A5 2.02981 0.00025 0.00070 0.00105 0.00179 2.03160 A6 2.07647 0.00050 0.00072 0.00099 0.00170 2.07817 A7 1.83558 0.00018 0.00012 0.00117 0.00129 1.83687 A8 1.79864 -0.00025 -0.00166 -0.00133 -0.00303 1.79561 A9 1.96944 0.00079 -0.00192 0.00040 -0.00155 1.96789 A10 1.78562 0.00008 0.00138 0.00010 0.00147 1.78709 A11 2.00696 -0.00059 0.00121 -0.00123 -0.00003 2.00693 A12 2.04144 -0.00020 0.00087 0.00091 0.00179 2.04323 A13 2.20064 0.00167 -0.00686 -0.00471 -0.01157 2.18907 A14 2.09920 -0.00008 0.00186 0.00078 0.00264 2.10185 A15 1.95568 0.00000 -0.00497 -0.00126 -0.00624 1.94944 A16 1.97937 0.00008 0.00154 0.00072 0.00226 1.98162 A17 1.95741 -0.00001 0.00056 -0.00051 0.00006 1.95747 A18 1.83744 -0.00006 -0.00167 0.00083 -0.00084 1.83660 A19 1.89372 -0.00015 0.00095 -0.00127 -0.00033 1.89340 A20 1.93610 0.00016 0.00170 -0.00080 0.00086 1.93695 A21 2.08113 -0.00034 -0.00042 0.00057 0.00013 2.08126 A22 2.08685 0.00034 0.00026 -0.00038 -0.00014 2.08671 A23 2.10638 0.00001 0.00026 0.00010 0.00034 2.10672 A24 2.24784 -0.00006 -0.00056 0.00023 -0.00033 2.24751 A25 2.00796 0.00006 0.00024 -0.00023 0.00002 2.00798 A26 2.02733 0.00000 0.00031 -0.00001 0.00031 2.02764 A27 1.90375 0.00017 0.00065 0.00102 0.00167 1.90542 A28 1.91206 -0.00007 -0.00040 0.00045 0.00005 1.91211 A29 1.89370 0.00001 -0.00031 -0.00137 -0.00168 1.89202 A30 1.91431 0.00001 -0.00026 0.00090 0.00064 1.91495 A31 1.92080 -0.00025 0.00096 -0.00070 0.00026 1.92105 A32 1.91901 0.00013 -0.00063 -0.00030 -0.00094 1.91808 A33 1.90676 0.00028 -0.00011 -0.00042 -0.00052 1.90624 A34 1.88349 -0.00020 0.00092 0.00013 0.00104 1.88453 A35 1.92616 -0.00009 0.00044 -0.00035 0.00006 1.92621 A36 2.03423 -0.00018 -0.00085 0.00132 0.00048 2.03470 A37 1.83948 0.00004 -0.00089 0.00014 -0.00076 1.83872 A38 1.87243 0.00015 0.00056 -0.00090 -0.00035 1.87208 A39 1.91859 -0.00014 -0.00011 -0.00040 -0.00047 1.91812 A40 1.85028 0.00015 0.00279 -0.00116 0.00160 1.85188 A41 1.91820 0.00007 -0.00210 0.00043 -0.00169 1.91651 A42 1.95987 -0.00007 -0.00171 -0.00048 -0.00218 1.95769 A43 1.91488 0.00008 0.00048 0.00094 0.00140 1.91628 A44 1.90093 -0.00011 0.00063 0.00063 0.00129 1.90222 A45 1.86965 0.00005 -0.00012 0.00015 0.00002 1.86967 A46 1.91556 0.00004 0.00117 -0.00162 -0.00042 1.91515 A47 1.94056 -0.00006 -0.00295 0.00278 -0.00017 1.94039 A48 1.81009 -0.00012 0.00196 -0.00143 0.00052 1.81061 A49 1.95664 -0.00003 0.00042 0.00035 0.00080 1.95743 A50 1.96495 0.00011 -0.00011 -0.00054 -0.00069 1.96426 A51 1.90789 -0.00017 0.00079 -0.00137 -0.00054 1.90735 A52 1.94956 0.00021 -0.00063 -0.00040 -0.00101 1.94856 A53 1.94818 -0.00002 -0.00176 0.00091 -0.00085 1.94733 A54 1.79423 -0.00002 0.00181 -0.00011 0.00166 1.79590 A55 1.93622 -0.00001 0.00100 0.00015 0.00113 1.93735 A56 1.92222 0.00000 -0.00088 0.00071 -0.00019 1.92203 A57 2.14769 -0.00003 -0.00025 0.00018 -0.00007 2.14761 A58 2.14096 -0.00007 -0.00026 -0.00001 -0.00028 2.14069 A59 1.99444 0.00010 0.00057 -0.00019 0.00037 1.99481 A60 2.10191 -0.00001 0.00006 0.00017 0.00023 2.10214 A61 2.21803 -0.00003 -0.00020 0.00007 -0.00013 2.21790 A62 1.96325 0.00004 0.00014 -0.00024 -0.00011 1.96314 A63 2.15874 -0.00012 -0.00021 0.00009 -0.00012 2.15863 A64 1.99843 0.00000 0.00052 -0.00020 0.00033 1.99875 A65 2.12596 0.00012 -0.00030 0.00010 -0.00021 2.12576 A66 2.09479 0.00002 -0.00012 -0.00001 -0.00013 2.09466 A67 2.06645 0.00001 0.00015 -0.00005 0.00009 2.06655 A68 2.12192 -0.00002 -0.00002 0.00006 0.00004 2.12196 D1 -2.52983 -0.00019 -0.01593 -0.01994 -0.03588 -2.56571 D2 -0.66637 -0.00103 -0.01737 -0.02249 -0.03988 -0.70624 D3 1.59826 -0.00008 -0.01889 -0.02170 -0.04057 1.55769 D4 -2.41955 0.00060 0.01208 0.02025 0.03234 -2.38721 D5 2.01087 -0.00040 0.01602 0.02015 0.03617 2.04704 D6 -0.30824 -0.00033 0.01553 0.02061 0.03611 -0.27214 D7 0.64189 0.00027 0.03216 0.01514 0.04729 0.68919 D8 2.43536 0.00031 0.03324 0.01607 0.04934 2.48470 D9 -1.55576 0.00006 0.03380 0.01556 0.04934 -1.50641 D10 -1.83338 0.00031 -0.00486 0.02069 0.01584 -1.81754 D11 2.58520 0.00026 -0.00578 0.02067 0.01490 2.60010 D12 0.36745 0.00020 -0.00449 0.02024 0.01573 0.38318 D13 -0.50501 0.00029 -0.00653 0.00041 -0.00615 -0.51116 D14 1.36912 0.00011 -0.00794 -0.00063 -0.00851 1.36062 D15 -2.68245 -0.00047 -0.00489 -0.00018 -0.00512 -2.68756 D16 -1.33146 -0.00040 -0.01481 -0.00101 -0.01584 -1.34730 D17 3.04932 -0.00054 -0.01490 -0.00188 -0.01675 3.03258 D18 0.83982 0.00030 -0.01808 -0.00096 -0.01905 0.82077 D19 2.61884 -0.00020 -0.01545 -0.01654 -0.03199 2.58685 D20 0.52329 -0.00027 -0.01529 -0.01854 -0.03383 0.48947 D21 -1.57189 -0.00039 -0.01409 -0.01761 -0.03170 -1.60359 D22 -2.40658 0.00004 0.00537 -0.00618 -0.00080 -2.40738 D23 -0.45230 -0.00005 0.00815 -0.00854 -0.00039 -0.45269 D24 1.73329 0.00008 0.00674 -0.00843 -0.00169 1.73160 D25 -2.59058 -0.00005 0.02043 -0.00878 0.01166 -2.57892 D26 1.71880 -0.00005 0.01814 -0.00762 0.01052 1.72932 D27 -0.44191 -0.00020 0.02108 -0.00893 0.01214 -0.42977 D28 -2.34095 0.00025 0.01239 -0.00158 0.01081 -2.33014 D29 -0.11344 0.00007 0.01188 -0.00011 0.01178 -0.10166 D30 1.92749 0.00009 0.01331 -0.00131 0.01200 1.93948 D31 2.52512 -0.00004 -0.01808 0.00193 -0.01614 2.50898 D32 0.40299 0.00002 -0.01772 0.00343 -0.01422 0.38877 D33 -1.64873 0.00003 -0.01894 0.00311 -0.01578 -1.66451 D34 1.17174 -0.00003 -0.00232 0.00218 -0.00013 1.17161 D35 -0.96802 0.00014 -0.00281 0.00137 -0.00145 -0.96948 D36 -3.04182 0.00003 -0.00238 0.00163 -0.00074 -3.04257 D37 -1.82853 -0.00014 -0.00280 -0.00007 -0.00286 -1.83139 D38 2.31489 0.00003 -0.00329 -0.00088 -0.00418 2.31071 D39 0.24109 -0.00008 -0.00286 -0.00062 -0.00347 0.23762 D40 0.11293 -0.00003 -0.00188 -0.00152 -0.00342 0.10951 D41 -3.04277 -0.00015 0.00108 -0.00295 -0.00189 -3.04466 D42 3.11157 0.00010 -0.00142 0.00071 -0.00070 3.11087 D43 -0.04413 -0.00002 0.00155 -0.00072 0.00083 -0.04330 D44 3.04600 0.00005 -0.00072 0.00268 0.00195 3.04795 D45 -0.10637 0.00009 0.00070 0.00187 0.00256 -0.10381 D46 0.04782 -0.00003 -0.00117 0.00037 -0.00080 0.04702 D47 -3.10455 0.00001 0.00025 -0.00045 -0.00019 -3.10474 D48 -3.13572 -0.00006 0.00112 -0.00106 0.00005 -3.13567 D49 0.01991 0.00006 -0.00183 0.00036 -0.00147 0.01845 D50 -0.00525 -0.00008 0.00178 -0.00201 -0.00023 -0.00548 D51 -3.13280 0.00004 -0.00116 -0.00059 -0.00175 -3.13455 D52 -3.13909 -0.00007 0.00153 -0.00215 -0.00062 -3.13971 D53 0.00380 -0.00004 0.00143 0.00034 0.00177 0.00558 D54 0.01373 -0.00005 0.00086 -0.00119 -0.00033 0.01339 D55 -3.12656 -0.00002 0.00076 0.00131 0.00206 -3.12450 D56 1.18594 0.00001 0.00091 -0.00811 -0.00719 1.17875 D57 -3.04196 0.00008 0.00329 -0.01013 -0.00686 -3.04881 D58 -0.92539 -0.00005 0.00329 -0.00899 -0.00569 -0.93108 D59 -3.00308 0.00004 0.00066 -0.00639 -0.00571 -3.00879 D60 -0.94779 0.00010 0.00305 -0.00841 -0.00538 -0.95317 D61 1.16878 -0.00002 0.00305 -0.00727 -0.00422 1.16456 D62 -0.88970 0.00005 0.00032 -0.00664 -0.00630 -0.89600 D63 1.16559 0.00011 0.00270 -0.00865 -0.00597 1.15962 D64 -3.00103 -0.00001 0.00270 -0.00751 -0.00481 -3.00583 D65 1.80776 -0.00005 0.00107 -0.00572 -0.00469 1.80308 D66 -0.21773 -0.00007 -0.00110 -0.00330 -0.00446 -0.22219 D67 -2.34213 -0.00011 -0.00241 -0.00194 -0.00439 -2.34652 D68 -2.32359 0.00003 0.00104 -0.00522 -0.00418 -2.32777 D69 1.93411 0.00001 -0.00113 -0.00281 -0.00396 1.93014 D70 -0.19029 -0.00003 -0.00244 -0.00144 -0.00389 -0.19418 D71 -0.26772 0.00008 -0.00023 -0.00489 -0.00512 -0.27284 D72 -2.29321 0.00006 -0.00241 -0.00247 -0.00489 -2.29811 D73 1.86557 0.00002 -0.00371 -0.00110 -0.00482 1.86075 D74 -2.58882 -0.00023 0.01565 -0.00457 0.01108 -2.57774 D75 -0.51571 -0.00007 0.01624 -0.00571 0.01055 -0.50517 D76 1.53861 -0.00008 0.01664 -0.00487 0.01177 1.55038 D77 1.59895 -0.00012 0.01493 -0.00306 0.01187 1.61081 D78 -2.61113 0.00004 0.01552 -0.00421 0.01133 -2.59980 D79 -0.55680 0.00003 0.01592 -0.00337 0.01255 -0.54425 D80 -0.52560 -0.00011 0.01500 -0.00437 0.01063 -0.51497 D81 1.54751 0.00005 0.01559 -0.00552 0.01010 1.55760 D82 -2.68135 0.00004 0.01599 -0.00468 0.01131 -2.67004 D83 0.48605 -0.00009 -0.00841 0.00467 -0.00374 0.48231 D84 -1.55766 0.00002 -0.01008 0.00652 -0.00358 -1.56125 D85 2.66132 0.00004 -0.01178 0.00608 -0.00570 2.65562 D86 2.47889 -0.00008 -0.00706 0.00344 -0.00364 2.47524 D87 0.43517 0.00004 -0.00872 0.00528 -0.00348 0.43169 D88 -1.62902 0.00006 -0.01043 0.00484 -0.00560 -1.63463 D89 -1.68546 -0.00013 -0.00537 0.00265 -0.00272 -1.68818 D90 2.55401 -0.00002 -0.00703 0.00450 -0.00256 2.55145 D91 0.48981 0.00000 -0.00873 0.00406 -0.00468 0.48513 D92 3.13898 0.00002 -0.00086 0.00197 0.00111 3.14008 D93 -0.00921 0.00002 -0.00037 0.00257 0.00220 -0.00701 D94 -0.00402 -0.00001 -0.00075 -0.00073 -0.00148 -0.00550 D95 3.13098 -0.00001 -0.00026 -0.00013 -0.00039 3.13059 D96 -0.02136 0.00005 0.00075 0.00043 0.00117 -0.02019 D97 3.12704 0.00005 0.00024 -0.00019 0.00004 3.12708 D98 3.13178 0.00000 -0.00078 0.00130 0.00051 3.13229 D99 -0.00301 0.00000 -0.00129 0.00068 -0.00062 -0.00363 Item Value Threshold Converged? Maximum Force 0.001666 0.002500 YES RMS Force 0.000296 0.001667 YES Maximum Displacement 0.136517 0.010000 NO RMS Displacement 0.026706 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.928762 0.000000 3 O 1.669509 1.625919 0.000000 4 O 1.594844 3.991145 2.483247 0.000000 5 O 1.592469 3.140953 2.554316 2.508097 0.000000 6 O 3.781957 1.591784 2.557043 4.981041 4.323472 7 O 4.079268 1.602387 2.524453 4.688245 4.287828 8 O 6.869071 8.775653 7.219620 5.447928 7.935056 9 O 5.469261 7.703128 6.097682 4.423592 6.757345 10 O 4.492826 6.560777 5.069219 2.899991 5.143553 11 O 1.475530 3.701392 2.622466 2.610274 2.645098 12 O 3.209636 1.483388 2.590288 4.427527 2.686229 13 O 6.089911 8.748380 7.257693 4.777399 6.460712 14 O 9.380642 11.529399 10.334020 8.070268 9.131332 15 N 6.604958 8.767114 7.334799 5.051162 6.973702 16 N 7.560230 9.956828 8.612489 6.207969 7.566548 17 C 2.643166 5.310531 3.741325 1.449556 3.614306 18 C 5.872328 7.932393 6.432449 4.288715 6.533327 19 C 3.854338 6.120453 4.516608 2.414255 4.870585 20 C 6.249635 8.480603 6.889758 4.780421 7.161359 21 C 5.087224 7.509759 5.886175 3.792168 6.134505 22 C 6.597363 9.045843 7.608215 5.170639 6.845440 23 C 8.459164 10.618929 9.359381 7.071943 8.355000 24 C 7.512794 9.403826 8.083721 5.962693 7.730632 25 C 8.372574 10.284474 9.037461 6.890019 8.381289 26 H 2.165844 2.603124 2.576886 3.314781 0.992928 27 H 3.828738 2.171696 2.571607 4.871333 4.695170 28 H 4.228781 2.165619 2.850966 4.628209 4.201516 29 H 6.726753 8.633326 7.065498 5.438639 7.933116 30 H 6.040572 8.403436 6.807684 5.099559 7.302422 31 H 7.803771 10.324527 8.998217 6.572476 7.731075 32 H 2.708126 5.398672 3.847420 2.088016 3.922941 33 H 3.136195 5.937533 4.468886 2.073427 3.689700 34 H 6.444405 8.187414 6.753819 4.864448 7.124798 35 H 3.899012 5.752764 4.170450 2.612487 5.105498 36 H 7.076349 9.449097 7.851744 5.632730 7.908436 37 H 5.204593 7.869861 6.266244 4.020947 6.108373 38 H 7.688541 9.322711 8.041477 6.124112 7.993446 39 H 9.181908 10.904460 9.735933 7.712642 9.123814 6 7 8 9 10 6 O 0.000000 7 O 2.489221 0.000000 8 O 9.402174 8.855857 0.000000 9 O 8.067522 8.203934 2.630322 0.000000 10 O 7.576781 6.773306 3.199659 3.554441 0.000000 11 O 3.999985 5.045470 7.201742 5.313656 5.270553 12 O 2.594062 2.632751 9.640553 8.525430 7.097959 13 O 9.723767 9.314170 4.341257 4.283351 3.034908 14 O 12.858511 11.759292 7.503155 8.548098 6.067458 15 N 9.873820 8.932397 3.587585 4.787433 2.352419 16 N 11.150327 10.332121 5.648862 6.342577 4.182078 17 C 6.102276 6.050319 4.562687 3.253093 2.411142 18 C 8.903477 8.057481 2.383755 3.618461 1.415176 19 C 6.895919 6.536768 3.098431 2.418981 1.432298 20 C 9.231319 8.739283 1.417913 2.461963 2.394568 21 C 8.142595 7.996285 2.425889 1.427748 2.374116 22 C 10.142867 9.433485 4.395101 4.979609 2.978873 23 C 11.905324 10.824046 6.314034 7.412500 4.901993 24 C 10.610705 9.381175 4.420730 6.019855 3.304161 25 C 11.573409 10.289833 5.687445 7.189173 4.449722 26 H 3.796622 3.826167 8.752888 7.572888 5.997629 27 H 0.972587 2.839640 8.850103 7.476400 7.315334 28 H 3.369602 0.972875 8.772439 8.342458 6.500610 29 H 9.106407 8.795071 0.977104 1.975352 3.638460 30 H 8.700921 9.011302 3.211818 0.969173 4.299005 31 H 11.495035 10.829082 6.346151 6.733737 4.859070 32 H 5.923733 6.300472 4.898136 3.006080 3.352109 33 H 6.837772 6.747259 4.983388 3.813972 2.604347 34 H 9.158976 8.100582 2.329450 4.176927 2.068530 35 H 6.399659 6.016615 3.064925 2.461222 2.079501 36 H 10.209167 9.768902 2.082101 3.052986 3.238347 37 H 8.527230 8.519442 3.318680 2.091444 2.877897 38 H 10.505386 9.128754 4.232560 6.134548 3.429368 39 H 12.237864 10.785090 6.441596 8.129318 5.303717 11 12 13 14 15 11 O 0.000000 12 O 3.996087 0.000000 13 O 6.440374 8.960815 0.000000 14 O 10.170328 11.454037 4.570824 0.000000 15 N 7.329432 9.138591 2.307368 4.062287 0.000000 16 N 8.194930 10.013745 2.284836 2.287456 2.335151 17 C 3.006226 5.758315 3.685190 7.561926 4.365752 18 C 6.538868 8.506990 2.800076 5.528242 1.470161 19 C 4.307176 6.779906 3.395893 7.204628 3.476977 20 C 6.589407 9.158236 2.927633 6.431790 2.564203 21 C 5.208191 8.165480 2.950864 7.168649 3.460647 22 C 7.170718 9.254918 1.223137 3.592634 1.400034 23 C 9.251278 10.658610 3.620267 1.218517 2.846861 24 C 8.397538 9.744615 3.548835 3.576725 1.383141 25 C 9.282424 10.470266 4.071060 2.396551 2.409093 26 H 3.086204 1.797407 7.446112 9.975551 7.873127 27 H 3.904513 3.399007 9.524468 12.862052 9.654123 28 H 5.397693 2.815374 9.056265 11.165231 8.532490 29 H 6.882947 9.563238 4.746955 8.297050 4.371423 30 H 5.700783 9.165720 4.411210 8.792680 5.253565 31 H 8.326525 10.280115 2.471581 2.483437 3.241497 32 H 2.505462 5.908534 4.289502 8.452187 5.238670 33 H 3.489633 6.144993 2.995559 6.808982 4.063325 34 H 7.208619 8.862319 3.843400 5.920128 2.052174 35 H 4.356358 6.625789 4.451039 8.098566 4.228647 36 H 7.335126 10.050582 2.692079 6.050852 2.641442 37 H 5.197102 8.361792 2.331179 6.836950 3.578552 38 H 8.638675 9.782765 4.385346 4.508629 2.082104 39 H 10.172498 11.080676 5.152715 2.705157 3.390075 16 17 18 19 20 16 N 0.000000 17 C 5.478207 0.000000 18 C 3.694852 3.580560 0.000000 19 C 5.121399 1.512422 2.346406 0.000000 20 C 4.410538 3.724773 1.543657 2.412145 0.000000 21 C 4.961361 2.530876 2.431198 1.537317 1.547062 22 C 1.379657 4.311132 2.476440 3.807108 3.095707 23 C 1.414548 6.528621 4.312582 6.058631 5.256489 24 C 2.675338 5.511917 2.465921 4.610558 3.698213 25 C 2.386515 6.472526 3.730421 5.756445 4.874874 26 H 8.493855 4.515664 7.402390 5.723430 8.054420 27 H 11.064150 5.859203 8.579661 6.523729 8.784451 28 H 9.877854 6.037333 7.766518 6.469547 8.602256 29 H 6.327425 4.493278 3.108571 3.132766 1.921742 30 H 6.556117 3.814742 4.253180 3.199447 2.940390 31 H 1.014431 5.781650 4.494355 5.631007 5.031707 32 H 6.291615 1.094044 4.373733 2.144971 4.171683 33 H 4.732603 1.093900 3.643020 2.149289 3.891152 34 H 4.386257 4.369660 1.094558 3.026797 2.140957 35 H 6.091111 2.149234 2.900211 1.098442 2.886086 36 H 4.060003 4.466239 2.204710 3.336184 1.096221 37 H 4.558614 2.608287 2.955249 2.180764 2.178297 38 H 3.757405 5.804348 2.577839 4.743073 3.845838 39 H 3.377513 7.410289 4.590772 6.662503 5.776235 21 22 23 24 25 21 C 0.000000 22 C 3.590877 0.000000 23 C 6.035039 2.519664 0.000000 24 C 4.753584 2.418848 2.430167 0.000000 25 C 5.867488 2.848010 1.455896 1.349330 0.000000 26 H 7.029467 7.798502 9.223834 8.565636 9.207286 27 H 7.691182 9.975334 11.854142 10.437406 11.477242 28 H 7.980159 9.065310 10.268947 8.867098 9.706164 29 H 2.316546 5.016963 7.113991 5.317583 6.578201 30 H 1.963452 5.246232 7.709730 6.537605 7.626731 31 H 5.385682 2.029200 2.072678 3.689648 3.307237 32 H 2.729256 5.097221 7.432383 6.458698 7.437214 33 H 2.829041 3.698377 5.859791 5.232147 6.017781 34 H 3.230942 3.338457 4.712477 2.461263 3.810357 35 H 2.160758 4.776290 6.924716 5.215785 6.450994 36 H 2.212577 2.878768 4.948185 3.753688 4.745343 37 H 1.090960 3.272615 5.791357 4.954611 5.891643 38 H 5.001423 3.360212 3.432477 1.084767 2.130703 39 H 6.841561 3.929665 2.188153 2.125911 1.081707 26 27 28 29 30 26 H 0.000000 27 H 4.346227 0.000000 28 H 3.788260 3.751199 0.000000 29 H 8.729114 8.487181 8.819186 0.000000 30 H 8.137984 8.108324 9.179048 2.534063 0.000000 31 H 8.667103 11.440667 10.401371 6.938745 6.832500 32 H 4.751477 5.594290 6.448427 4.612055 3.416630 33 H 4.668528 6.701223 6.642835 5.031110 4.210193 34 H 7.924331 8.805480 7.772360 3.188688 4.891854 35 H 5.839522 5.923321 6.031884 2.948734 3.388397 36 H 8.839803 9.776464 9.613874 2.555319 3.216171 37 H 7.052753 8.144997 8.492941 3.243856 2.177583 38 H 8.770139 10.293508 8.605023 5.169152 6.752665 39 H 9.897858 12.165150 10.139503 7.371537 8.603050 31 32 33 34 35 31 H 0.000000 32 H 6.504676 0.000000 33 H 4.907753 1.791136 0.000000 34 H 5.284367 5.159723 4.578888 0.000000 35 H 6.665583 2.523110 3.055295 3.240232 0.000000 36 H 4.593189 4.859048 4.421811 2.817257 3.931744 37 H 4.793993 2.724214 2.519024 3.929684 3.037366 38 H 4.771200 6.749210 5.715620 2.099611 5.132801 39 H 4.220879 8.403321 6.997155 4.471199 7.273639 36 37 38 39 36 H 0.000000 37 H 2.393259 0.000000 38 H 4.081091 5.415694 0.000000 39 H 5.671399 6.931633 2.487378 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.773299 -0.176727 -0.989126 2 15 0 -5.122731 -0.743358 0.665186 3 8 0 -3.700966 -0.004781 0.388236 4 8 0 -1.325815 -0.029073 -0.336045 5 8 0 -2.888728 -1.732517 -1.308739 6 8 0 -6.228166 0.380595 0.444918 7 8 0 -5.127659 -0.923192 2.257442 8 8 0 2.691002 3.164636 1.492977 9 8 0 1.068687 3.686306 -0.510657 10 8 0 1.343354 0.365583 0.726844 11 8 0 -3.121630 0.798823 -2.039915 12 8 0 -5.302172 -1.967645 -0.152961 13 8 0 3.274531 0.182163 -1.607161 14 8 0 6.076813 -3.240872 -0.457170 15 7 0 3.627033 -0.192544 0.642123 16 7 0 4.667411 -1.515662 -0.976487 17 6 0 -0.308101 0.776719 -0.981158 18 6 0 2.644034 0.823931 1.044448 19 6 0 0.583445 1.390104 0.075404 20 6 0 2.815797 2.230962 0.433187 21 6 0 1.609089 2.364865 -0.525628 22 6 0 3.812255 -0.464119 -0.718772 23 6 0 5.349216 -2.348412 -0.058546 24 6 0 4.230821 -0.977667 1.607576 25 6 0 5.063023 -2.001866 1.326240 26 1 0 -3.806420 -2.073979 -1.143965 27 1 0 -5.914303 1.278849 0.646304 28 1 0 -4.560181 -1.659123 2.545297 29 1 0 2.146227 3.891129 1.132197 30 1 0 1.413447 4.167966 -1.277755 31 1 0 4.814899 -1.718327 -1.959465 32 1 0 -0.784630 1.568321 -1.567006 33 1 0 0.279601 0.129412 -1.638590 34 1 0 2.758323 0.924528 2.128364 35 1 0 -0.028785 1.925724 0.813550 36 1 0 3.776698 2.343193 -0.082345 37 1 0 1.894697 2.059662 -1.533335 38 1 0 3.990826 -0.700058 2.628387 39 1 0 5.527463 -2.585903 2.109366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3230521 0.0791087 0.0720058 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2759.9065479434 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45119654 A.U. after 11 cycles Convg = 0.6985D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002796953 RMS 0.000444318 Step number 35 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.77D+00 RLast= 1.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00190 0.00228 0.00305 0.00358 Eigenvalues --- 0.00544 0.01143 0.01361 0.01570 0.02202 Eigenvalues --- 0.02470 0.02599 0.02645 0.02662 0.02783 Eigenvalues --- 0.02839 0.02890 0.03376 0.03434 0.03609 Eigenvalues --- 0.04197 0.04673 0.04954 0.05278 0.05387 Eigenvalues --- 0.05470 0.05484 0.05623 0.05780 0.05854 Eigenvalues --- 0.05985 0.06551 0.06710 0.07620 0.07887 Eigenvalues --- 0.08687 0.10800 0.11726 0.13479 0.13939 Eigenvalues --- 0.14738 0.15050 0.15201 0.15238 0.15764 Eigenvalues --- 0.15931 0.16002 0.16010 0.16024 0.16204 Eigenvalues --- 0.16324 0.16605 0.17051 0.17904 0.18372 Eigenvalues --- 0.18868 0.19900 0.20543 0.21426 0.22095 Eigenvalues --- 0.22353 0.22434 0.22705 0.23519 0.23666 Eigenvalues --- 0.24293 0.24598 0.25022 0.25579 0.26838 Eigenvalues --- 0.28174 0.29115 0.30996 0.33645 0.33925 Eigenvalues --- 0.34287 0.34315 0.34443 0.34887 0.37226 Eigenvalues --- 0.37715 0.39646 0.41676 0.44648 0.47350 Eigenvalues --- 0.48546 0.49303 0.50254 0.51139 0.51758 Eigenvalues --- 0.52283 0.53494 0.54866 0.57238 0.60975 Eigenvalues --- 0.61205 0.62576 0.66017 0.74678 0.76699 Eigenvalues --- 0.77272 0.79827 0.90276 0.93285 0.93915 Eigenvalues --- 0.95218 0.98760 0.99929 1.00635 1.04213 Eigenvalues --- 1.286511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.64403 -1.39736 -2.03021 2.52920 -1.25311 DIIS coeff's: 0.93915 -0.57245 -0.23373 0.59161 -0.95520 DIIS coeff's: 0.79343 -0.25578 0.10597 -0.09608 0.19053 Cosine: 0.243 > 0.000 Length: 2.247 GDIIS step was calculated using 15 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.05663131 RMS(Int)= 0.00152680 Iteration 2 RMS(Cart)= 0.00241959 RMS(Int)= 0.00008033 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00008032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15491 0.00113 -0.00453 0.00172 -0.00281 3.15210 R2 3.01382 -0.00031 -0.00286 0.00005 -0.00281 3.01101 R3 3.00933 -0.00099 0.00582 -0.00011 0.00571 3.01504 R4 2.78835 -0.00059 0.00020 0.00005 0.00025 2.78860 R5 3.07254 -0.00177 0.00357 -0.00063 0.00294 3.07548 R6 3.00804 0.00077 -0.00266 0.00122 -0.00144 3.00660 R7 3.02807 0.00077 -0.00002 0.00104 0.00102 3.02910 R8 2.80320 -0.00045 -0.00156 0.00012 -0.00144 2.80176 R9 2.73926 -0.00057 -0.00116 0.00037 -0.00079 2.73848 R10 1.87636 -0.00063 -0.00267 -0.00031 -0.00298 1.87338 R11 1.83792 -0.00053 -0.00066 0.00014 -0.00052 1.83740 R12 1.83847 -0.00020 -0.00060 0.00021 -0.00039 1.83808 R13 2.67947 -0.00138 -0.00124 0.00034 -0.00090 2.67857 R14 1.84646 -0.00016 -0.00063 0.00054 -0.00009 1.84637 R15 2.69805 0.00045 0.00243 -0.00150 0.00093 2.69899 R16 1.83147 -0.00016 -0.00028 0.00043 0.00015 1.83162 R17 2.67430 0.00031 0.00057 -0.00022 0.00036 2.67465 R18 2.70665 -0.00083 -0.00078 -0.00004 -0.00077 2.70588 R19 2.31139 -0.00005 0.00102 -0.00023 0.00080 2.31219 R20 2.30266 -0.00004 0.00029 -0.00015 0.00015 2.30281 R21 2.77820 -0.00024 0.00039 0.00044 0.00083 2.77903 R22 2.64568 -0.00011 -0.00245 0.00039 -0.00205 2.64363 R23 2.61376 -0.00005 -0.00028 0.00021 -0.00006 2.61370 R24 2.60717 -0.00039 -0.00028 0.00010 -0.00018 2.60699 R25 2.67311 -0.00024 -0.00055 0.00023 -0.00033 2.67277 R26 1.91700 -0.00014 -0.00020 0.00010 -0.00010 1.91690 R27 2.85806 0.00022 0.00093 0.00051 0.00144 2.85950 R28 2.06744 -0.00006 -0.00013 -0.00001 -0.00015 2.06730 R29 2.06717 -0.00003 -0.00009 -0.00013 -0.00022 2.06695 R30 2.91709 0.00051 0.00050 0.00045 0.00089 2.91798 R31 2.06841 -0.00002 -0.00001 -0.00020 -0.00020 2.06821 R32 2.90511 0.00008 -0.00116 0.00086 -0.00024 2.90487 R33 2.07575 0.00014 -0.00017 0.00019 0.00002 2.07577 R34 2.92352 0.00056 0.00209 -0.00124 0.00078 2.92431 R35 2.07156 0.00029 0.00020 -0.00015 0.00005 2.07161 R36 2.06162 -0.00026 -0.00069 0.00028 -0.00041 2.06121 R37 2.75124 -0.00050 -0.00061 0.00018 -0.00044 2.75080 R38 2.54986 -0.00000 0.00016 -0.00007 0.00009 2.54996 R39 2.04991 -0.00016 -0.00024 0.00010 -0.00014 2.04977 R40 2.04413 -0.00007 -0.00014 0.00011 -0.00003 2.04410 A1 1.72839 -0.00020 0.00696 0.00077 0.00777 1.73615 A2 1.79869 0.00209 -0.00537 0.00126 -0.00412 1.79457 A3 1.96954 -0.00126 0.00041 -0.00221 -0.00174 1.96780 A4 1.81154 -0.00147 -0.00966 -0.00141 -0.01105 1.80049 A5 2.03160 0.00035 0.00556 0.00037 0.00604 2.03764 A6 2.07817 0.00055 0.00144 0.00128 0.00271 2.08088 A7 1.83687 -0.00004 -0.00256 0.00164 -0.00095 1.83593 A8 1.79561 -0.00003 -0.00208 -0.00129 -0.00341 1.79220 A9 1.96789 0.00129 0.00136 -0.00010 0.00121 1.96910 A10 1.78709 -0.00003 0.00238 0.00068 0.00307 1.79016 A11 2.00693 -0.00068 0.00174 -0.00234 -0.00060 2.00633 A12 2.04323 -0.00052 -0.00126 0.00161 0.00039 2.04362 A13 2.18907 0.00280 -0.02053 -0.00361 -0.02414 2.16492 A14 2.10185 -0.00032 0.00174 0.00087 0.00261 2.10446 A15 1.94944 -0.00002 -0.01036 -0.00306 -0.01342 1.93602 A16 1.98162 -0.00004 0.00401 -0.00072 0.00329 1.98491 A17 1.95747 -0.00003 -0.00187 -0.00049 -0.00237 1.95511 A18 1.83660 0.00005 -0.00068 0.00210 0.00142 1.83802 A19 1.89340 -0.00005 0.00104 -0.00259 -0.00154 1.89186 A20 1.93695 0.00038 0.00022 0.00048 0.00132 1.93827 A21 2.08126 -0.00034 -0.00042 0.00086 0.00030 2.08157 A22 2.08671 0.00042 0.00087 -0.00019 0.00055 2.08726 A23 2.10672 -0.00007 0.00056 -0.00020 0.00029 2.10702 A24 2.24751 -0.00003 -0.00081 0.00023 -0.00058 2.24693 A25 2.00798 0.00005 0.00058 -0.00024 0.00034 2.00832 A26 2.02764 -0.00002 0.00021 0.00002 0.00022 2.02787 A27 1.90542 0.00012 0.00141 0.00169 0.00310 1.90852 A28 1.91211 -0.00006 0.00073 -0.00010 0.00063 1.91274 A29 1.89202 0.00004 -0.00135 -0.00197 -0.00331 1.88871 A30 1.91495 0.00001 0.00079 0.00017 0.00096 1.91590 A31 1.92105 -0.00028 -0.00216 0.00054 -0.00161 1.91944 A32 1.91808 0.00017 0.00055 -0.00034 0.00022 1.91829 A33 1.90624 0.00053 0.00147 0.00019 0.00157 1.90781 A34 1.88453 -0.00033 -0.00016 -0.00002 0.00006 1.88460 A35 1.92621 -0.00014 -0.00202 0.00025 -0.00184 1.92437 A36 2.03470 -0.00036 -0.00088 0.00072 -0.00030 2.03440 A37 1.83872 0.00003 -0.00030 -0.00020 -0.00046 1.83826 A38 1.87208 0.00027 0.00172 -0.00097 0.00077 1.87285 A39 1.91812 -0.00019 0.00020 0.00011 0.00025 1.91837 A40 1.85188 0.00014 0.00210 -0.00054 0.00194 1.85382 A41 1.91651 0.00013 -0.00116 0.00001 -0.00129 1.91522 A42 1.95769 0.00010 -0.00169 0.00077 -0.00111 1.95658 A43 1.91628 0.00003 0.00142 -0.00061 0.00088 1.91716 A44 1.90222 -0.00020 -0.00092 0.00027 -0.00070 1.90153 A45 1.86967 -0.00004 -0.00036 0.00122 0.00090 1.87057 A46 1.91515 0.00013 0.00268 -0.00204 0.00061 1.91575 A47 1.94039 -0.00007 -0.00156 0.00093 -0.00060 1.93979 A48 1.81061 -0.00011 0.00011 -0.00054 -0.00032 1.81029 A49 1.95743 -0.00007 -0.00147 0.00044 -0.00114 1.95630 A50 1.96426 0.00015 0.00075 -0.00009 0.00061 1.96487 A51 1.90735 -0.00012 -0.00218 -0.00006 -0.00244 1.90491 A52 1.94856 0.00028 0.00315 -0.00244 0.00071 1.94927 A53 1.94733 -0.00006 -0.00153 0.00065 -0.00079 1.94654 A54 1.79590 -0.00011 0.00033 0.00044 0.00106 1.79696 A55 1.93735 -0.00002 0.00036 0.00072 0.00106 1.93842 A56 1.92203 0.00002 0.00001 0.00066 0.00053 1.92256 A57 2.14761 -0.00000 0.00003 0.00007 0.00009 2.14771 A58 2.14069 -0.00008 -0.00075 0.00001 -0.00076 2.13993 A59 1.99481 0.00008 0.00071 -0.00008 0.00066 1.99547 A60 2.10214 -0.00006 0.00014 -0.00008 0.00006 2.10220 A61 2.21790 -0.00002 -0.00041 0.00024 -0.00016 2.21774 A62 1.96314 0.00008 0.00026 -0.00015 0.00010 1.96324 A63 2.15863 -0.00013 -0.00079 0.00026 -0.00051 2.15812 A64 1.99875 -0.00002 0.00003 0.00004 0.00006 1.99882 A65 2.12576 0.00015 0.00078 -0.00031 0.00046 2.12622 A66 2.09466 0.00006 0.00015 -0.00002 0.00013 2.09479 A67 2.06655 -0.00002 0.00023 -0.00011 0.00012 2.06666 A68 2.12196 -0.00004 -0.00037 0.00013 -0.00024 2.12172 D1 -2.56571 -0.00038 -0.03406 -0.01395 -0.04807 -2.61377 D2 -0.70624 -0.00150 -0.04351 -0.01492 -0.05845 -0.76469 D3 1.55769 -0.00008 -0.04545 -0.01381 -0.05920 1.49849 D4 -2.38721 0.00105 0.03909 0.00686 0.04597 -2.34124 D5 2.04704 -0.00075 0.04501 0.00563 0.05065 2.09769 D6 -0.27214 -0.00045 0.04734 0.00486 0.05216 -0.21998 D7 0.68919 0.00024 0.11435 -0.00061 0.11372 0.80291 D8 2.48470 0.00022 0.11734 0.00018 0.11757 2.60227 D9 -1.50641 -0.00024 0.11735 0.00038 0.11770 -1.38871 D10 -1.81754 0.00020 -0.04211 0.02538 -0.01672 -1.83426 D11 2.60010 0.00026 -0.04309 0.02457 -0.01854 2.58155 D12 0.38318 0.00015 -0.04093 0.02354 -0.01738 0.36580 D13 -0.51116 0.00041 -0.01568 0.00028 -0.01540 -0.52656 D14 1.36062 0.00036 -0.01802 -0.00037 -0.01831 1.34230 D15 -2.68756 -0.00077 -0.01649 0.00070 -0.01585 -2.70342 D16 -1.34730 -0.00061 -0.04278 -0.00108 -0.04388 -1.39118 D17 3.03258 -0.00056 -0.04015 -0.00264 -0.04277 2.98980 D18 0.82077 0.00070 -0.04353 -0.00120 -0.04472 0.77605 D19 2.58685 -0.00015 -0.03681 -0.02109 -0.05790 2.52895 D20 0.48947 -0.00021 -0.03909 -0.02227 -0.06137 0.42810 D21 -1.60359 -0.00040 -0.03940 -0.02061 -0.06001 -1.66360 D22 -2.40738 0.00002 0.01130 -0.00333 0.00787 -2.39951 D23 -0.45269 -0.00007 0.01250 -0.00432 0.00826 -0.44443 D24 1.73160 0.00016 0.01429 -0.00526 0.00905 1.74066 D25 -2.57892 -0.00010 -0.01797 0.00574 -0.01211 -2.59104 D26 1.72932 -0.00006 -0.01879 0.00658 -0.01237 1.71695 D27 -0.42977 -0.00025 -0.02009 0.00705 -0.01300 -0.44278 D28 -2.33014 0.00040 0.00769 0.00284 0.01047 -2.31967 D29 -0.10166 0.00008 0.00750 0.00387 0.01121 -0.09045 D30 1.93948 0.00014 0.00837 0.00283 0.01115 1.95063 D31 2.50898 0.00013 -0.01016 -0.00205 -0.01215 2.49683 D32 0.38877 0.00003 -0.00956 -0.00271 -0.01212 0.37665 D33 -1.66451 0.00012 -0.00901 -0.00273 -0.01172 -1.67623 D34 1.17161 -0.00006 0.00205 0.00100 0.00313 1.17474 D35 -0.96948 0.00021 0.00172 0.00034 0.00198 -0.96750 D36 -3.04257 0.00006 0.00023 0.00128 0.00151 -3.04106 D37 -1.83139 -0.00016 -0.00379 -0.00284 -0.00655 -1.83793 D38 2.31071 0.00011 -0.00412 -0.00350 -0.00770 2.30301 D39 0.23762 -0.00004 -0.00560 -0.00255 -0.00817 0.22946 D40 0.10951 0.00003 -0.00475 -0.00255 -0.00729 0.10222 D41 -3.04466 -0.00016 -0.00565 -0.00259 -0.00824 -3.05291 D42 3.11087 0.00017 0.00118 0.00133 0.00252 3.11339 D43 -0.04330 -0.00002 0.00027 0.00129 0.00157 -0.04173 D44 3.04795 0.00004 0.00308 0.00401 0.00709 3.05504 D45 -0.10381 0.00008 0.00620 0.00226 0.00846 -0.09535 D46 0.04702 -0.00004 -0.00276 0.00003 -0.00273 0.04429 D47 -3.10474 0.00000 0.00036 -0.00172 -0.00136 -3.10610 D48 -3.13567 -0.00009 0.00059 -0.00032 0.00027 -3.13539 D49 0.01845 0.00010 0.00149 -0.00028 0.00122 0.01966 D50 -0.00548 -0.00011 -0.00074 -0.00045 -0.00118 -0.00667 D51 -3.13455 0.00009 0.00016 -0.00041 -0.00024 -3.13480 D52 -3.13971 -0.00002 -0.00272 0.00204 -0.00068 -3.14040 D53 0.00558 -0.00010 -0.00087 -0.00182 -0.00269 0.00289 D54 0.01339 -0.00001 -0.00138 0.00217 0.00079 0.01418 D55 -3.12450 -0.00009 0.00046 -0.00169 -0.00122 -3.12572 D56 1.17875 0.00002 0.00277 -0.00275 -0.00012 1.17864 D57 -3.04881 0.00014 0.00451 -0.00287 0.00176 -3.04705 D58 -0.93108 -0.00003 0.00318 -0.00244 0.00075 -0.93032 D59 -3.00879 0.00003 0.00503 -0.00174 0.00315 -3.00564 D60 -0.95317 0.00015 0.00677 -0.00185 0.00504 -0.94814 D61 1.16456 -0.00002 0.00544 -0.00143 0.00403 1.16859 D62 -0.89600 0.00007 0.00484 -0.00170 0.00301 -0.89299 D63 1.15962 0.00018 0.00659 -0.00182 0.00489 1.16451 D64 -3.00583 0.00002 0.00526 -0.00139 0.00388 -3.00195 D65 1.80308 -0.00002 0.00118 -0.00572 -0.00450 1.79857 D66 -0.22219 -0.00010 -0.00172 -0.00368 -0.00542 -0.22762 D67 -2.34652 -0.00017 -0.00190 -0.00347 -0.00534 -2.35186 D68 -2.32777 0.00016 0.00237 -0.00497 -0.00258 -2.33035 D69 1.93014 0.00009 -0.00052 -0.00293 -0.00350 1.92665 D70 -0.19418 0.00001 -0.00070 -0.00271 -0.00342 -0.19760 D71 -0.27284 0.00017 0.00271 -0.00548 -0.00278 -0.27562 D72 -2.29811 0.00010 -0.00018 -0.00344 -0.00370 -2.30181 D73 1.86075 0.00002 -0.00036 -0.00323 -0.00362 1.85713 D74 -2.57774 -0.00025 0.00498 0.00269 0.00767 -2.57007 D75 -0.50517 -0.00004 0.00783 0.00008 0.00794 -0.49723 D76 1.55038 -0.00008 0.00815 0.00143 0.00964 1.56002 D77 1.61081 -0.00017 0.00431 0.00245 0.00677 1.61758 D78 -2.59980 0.00005 0.00716 -0.00016 0.00704 -2.59276 D79 -0.54425 0.00000 0.00748 0.00119 0.00874 -0.53552 D80 -0.51497 -0.00013 0.00428 0.00254 0.00686 -0.50811 D81 1.55760 0.00009 0.00713 -0.00007 0.00713 1.56473 D82 -2.67004 0.00004 0.00745 0.00128 0.00883 -2.66121 D83 0.48231 -0.00001 -0.00571 0.00094 -0.00475 0.47756 D84 -1.56125 0.00006 -0.00478 0.00189 -0.00282 -1.56407 D85 2.65562 0.00013 -0.00534 0.00051 -0.00487 2.65075 D86 2.47524 -0.00005 -0.00492 0.00119 -0.00362 2.47163 D87 0.43169 0.00002 -0.00400 0.00213 -0.00169 0.43001 D88 -1.63463 0.00009 -0.00456 0.00075 -0.00374 -1.63836 D89 -1.68818 -0.00012 -0.00624 0.00133 -0.00487 -1.69305 D90 2.55145 -0.00005 -0.00531 0.00228 -0.00294 2.54851 D91 0.48513 0.00002 -0.00587 0.00090 -0.00499 0.48015 D92 3.14008 -0.00005 0.00042 -0.00113 -0.00070 3.13938 D93 -0.00701 -0.00007 0.00122 -0.00167 -0.00045 -0.00746 D94 -0.00550 0.00004 -0.00157 0.00304 0.00147 -0.00404 D95 3.13059 0.00002 -0.00078 0.00250 0.00172 3.13231 D96 -0.02019 0.00002 0.00343 -0.00238 0.00105 -0.01915 D97 3.12708 0.00004 0.00261 -0.00182 0.00079 3.12786 D98 3.13229 -0.00002 0.00008 -0.00051 -0.00043 3.13186 D99 -0.00363 -0.00000 -0.00074 0.00006 -0.00069 -0.00431 Item Value Threshold Converged? Maximum Force 0.002797 0.002500 NO RMS Force 0.000444 0.001667 YES Maximum Displacement 0.287978 0.010000 NO RMS Displacement 0.056148 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.910366 0.000000 3 O 1.668020 1.627476 0.000000 4 O 1.593357 4.002988 2.489184 0.000000 5 O 1.595492 3.132765 2.551277 2.498396 0.000000 6 O 3.773928 1.591024 2.556765 4.976904 4.348177 7 O 4.062663 1.602929 2.522658 4.711807 4.241108 8 O 6.851276 8.733570 7.165429 5.456388 7.943903 9 O 5.438965 7.625119 6.032094 4.424170 6.753638 10 O 4.493244 6.568288 5.045396 2.903548 5.169226 11 O 1.475662 3.650439 2.619792 2.613969 2.649952 12 O 3.175896 1.482626 2.592030 4.440057 2.680063 13 O 6.091051 8.754252 7.239481 4.759397 6.504871 14 O 9.414004 11.615157 10.359010 8.068630 9.212578 15 N 6.611040 8.793438 7.320296 5.047326 7.015448 16 N 7.581523 10.009282 8.619891 6.200492 7.634371 17 C 2.643468 5.300658 3.729501 1.449140 3.629884 18 C 5.870752 7.936660 6.404706 4.291828 6.561372 19 C 3.840339 6.094220 4.477803 2.417203 4.878860 20 C 6.239320 8.454697 6.847745 4.783687 7.182930 21 C 5.072672 7.469127 5.841828 3.793286 6.150201 22 C 6.607136 9.073590 7.599697 5.160187 6.897563 23 C 8.486573 10.691225 9.375389 7.069995 8.427592 24 C 7.529109 9.455499 8.082702 5.967128 7.781558 25 C 8.397847 10.356520 9.049753 6.894218 8.445767 26 H 2.158285 2.627464 2.606050 3.328201 0.991352 27 H 3.842488 2.172942 2.577544 4.871523 4.732237 28 H 4.223600 2.164382 2.868463 4.687383 4.136268 29 H 6.698148 8.566008 6.997230 5.442704 7.929844 30 H 6.020694 8.329547 6.752149 5.104927 7.311822 31 H 7.826373 10.376518 9.008482 6.561316 7.803386 32 H 2.696301 5.362490 3.828444 2.088046 3.923656 33 H 3.161265 5.955466 4.478949 2.070576 3.738084 34 H 6.442334 8.194536 6.724590 4.873316 7.147429 35 H 3.866650 5.700158 4.108333 2.616820 5.089426 36 H 7.069426 9.426886 7.813638 5.633396 7.937996 37 H 5.199278 7.839920 6.234608 4.019726 6.138621 38 H 7.701739 9.371491 8.036028 6.133000 8.035595 39 H 9.211350 10.989756 9.754487 7.720766 9.190998 6 7 8 9 10 6 O 0.000000 7 O 2.492121 0.000000 8 O 9.277185 8.855872 0.000000 9 O 7.917520 8.174516 2.630932 0.000000 10 O 7.529661 6.797373 3.198078 3.552127 0.000000 11 O 3.961585 5.018166 7.180694 5.280100 5.269559 12 O 2.592282 2.632895 9.632751 8.455826 7.147586 13 O 9.683834 9.332288 4.341523 4.280879 3.035763 14 O 12.901163 11.837724 7.499782 8.545074 6.075852 15 N 9.841841 8.971665 3.589348 4.787203 2.354245 16 N 11.157446 10.385273 5.646721 6.339729 4.188627 17 C 6.062926 6.061722 4.566112 3.254739 2.411654 18 C 8.843172 8.084166 2.384561 3.618485 1.415364 19 C 6.816055 6.540902 3.101706 2.417180 1.431890 20 C 9.134057 8.746946 1.417438 2.463307 2.395163 21 C 8.039428 7.991794 2.426372 1.428243 2.375416 22 C 10.121020 9.469463 4.394689 4.977781 2.982165 23 C 11.929986 10.893914 6.311416 7.409912 4.909432 24 C 10.602149 9.441885 4.420318 6.019482 3.309340 25 C 11.590266 10.364033 5.685505 7.187775 4.456924 26 H 3.841231 3.824246 8.774819 7.552642 6.053452 27 H 0.972311 2.836025 8.694212 7.317850 7.240837 28 H 3.368487 0.972668 8.867244 8.390875 6.598819 29 H 8.953968 8.775377 0.977057 1.975284 3.633109 30 H 8.556442 8.985041 3.202683 0.969253 4.298555 31 H 11.507732 10.879127 6.343407 6.729979 4.865484 32 H 5.860913 6.298413 4.903553 3.009160 3.352633 33 H 6.833591 6.771749 4.982060 3.818789 2.602327 34 H 9.095331 8.132688 2.332105 4.178698 2.067316 35 H 6.284838 6.005535 3.073323 2.455765 2.078239 36 H 10.115952 9.778549 2.081295 3.056833 3.239959 37 H 8.442966 8.520165 3.318084 2.091161 2.884586 38 H 10.488716 9.190592 4.232885 6.134986 3.432770 39 H 12.267047 10.871040 6.439121 8.128043 5.311389 11 12 13 14 15 11 O 0.000000 12 O 3.898108 0.000000 13 O 6.434688 9.003112 0.000000 14 O 10.192422 11.613473 4.570583 0.000000 15 N 7.329457 9.219584 2.306814 4.061820 0.000000 16 N 8.206542 10.124302 2.284641 2.287405 2.334652 17 C 3.008693 5.752581 3.664481 7.553225 4.356500 18 C 6.533624 8.557673 2.799543 5.528829 1.470599 19 C 4.293360 6.775414 3.386399 7.204385 3.474847 20 C 6.574871 9.166600 2.928131 6.427874 2.564738 21 C 5.190175 8.143970 2.946085 7.164985 3.459305 22 C 7.172974 9.332147 1.223559 3.592295 1.398948 23 C 9.268371 10.800526 3.619861 1.218594 2.846315 24 C 8.406536 9.862830 3.548561 3.576671 1.383109 25 C 9.298420 10.615629 4.070603 2.396312 2.408780 26 H 3.035322 1.811560 7.495657 10.101500 7.948735 27 H 3.914720 3.400979 9.466633 12.863670 9.587624 28 H 5.379201 2.800152 9.133797 11.299452 8.647138 29 H 6.852017 9.521619 4.747185 8.294030 4.372307 30 H 5.677230 9.095569 4.410214 8.786012 5.250422 31 H 8.338942 10.386112 2.471273 2.483561 3.240873 32 H 2.494966 5.856352 4.263546 8.437397 5.228042 33 H 3.516085 6.174444 2.969758 6.791669 4.045495 34 H 7.203817 8.921147 3.842789 5.919494 2.052127 35 H 4.326230 6.593048 4.443609 8.103038 4.231667 36 H 7.322621 10.063531 2.695688 6.042226 2.640933 37 H 5.186053 8.347497 2.328374 6.833971 3.578870 38 H 8.645922 9.899684 4.384856 4.508647 2.082059 39 H 10.192365 11.246001 5.152246 2.704923 3.389753 16 17 18 19 20 16 N 0.000000 17 C 5.465617 0.000000 18 C 3.695203 3.578207 0.000000 19 C 5.118325 1.513185 2.347288 0.000000 20 C 4.407845 3.723893 1.544128 2.413389 0.000000 21 C 4.957370 2.530457 2.431593 1.537189 1.547477 22 C 1.379562 4.296548 2.476111 3.801902 3.094861 23 C 1.414372 6.519767 4.313051 6.058063 5.253083 24 C 2.675329 5.508417 2.466671 4.612712 3.696466 25 C 2.386255 6.468187 3.731190 5.758529 4.871823 26 H 8.589930 4.527886 7.459520 5.741295 8.086427 27 H 11.039885 5.822667 8.486796 6.429280 8.661289 28 H 9.989848 6.095157 7.875766 6.544144 8.694616 29 H 6.325502 4.494827 3.107548 3.132065 1.922281 30 H 6.551225 3.821695 4.250023 3.200126 2.935309 31 H 1.014380 5.766521 4.494473 5.626433 5.028726 32 H 6.273251 1.093967 4.371577 2.146277 4.170400 33 H 4.712300 1.093785 3.634101 2.148708 3.886437 34 H 4.385678 4.371718 1.094450 3.031107 2.141871 35 H 6.091645 2.150552 2.905712 1.098451 2.890717 36 H 4.054658 4.463093 2.204341 3.336744 1.096250 37 H 4.555717 2.605770 2.957741 2.181249 2.178889 38 H 3.757309 5.804359 2.578348 4.747074 3.844526 39 H 3.377275 7.408527 4.591568 6.666217 5.772721 21 22 23 24 25 21 C 0.000000 22 C 3.587439 0.000000 23 C 6.031682 2.519069 0.000000 24 C 4.752794 2.418076 2.430094 0.000000 25 C 5.865636 2.847128 1.455663 1.349380 0.000000 26 H 7.040471 7.872396 9.339304 8.665359 9.324421 27 H 7.574752 9.926020 11.839056 10.385606 11.448729 28 H 8.049857 9.165496 10.400377 9.005984 9.851711 29 H 2.316285 5.016513 7.111551 5.316595 6.576126 30 H 1.962917 5.243376 7.703589 6.532590 7.620540 31 H 5.380726 2.029288 2.072618 3.689591 3.306997 32 H 2.727266 5.078625 7.418471 6.453664 7.429785 33 H 2.829401 3.676441 5.841930 5.218648 6.003230 34 H 3.233013 3.337462 4.711806 2.460829 3.809921 35 H 2.160139 4.774501 6.928996 5.224206 6.459208 36 H 2.213398 2.877818 4.940531 3.748035 4.737344 37 H 1.090743 3.271122 5.788890 4.954992 5.890684 38 H 5.001753 3.359269 3.432452 1.084694 2.130955 39 H 6.840083 3.928768 2.188004 2.125799 1.081690 26 27 28 29 30 26 H 0.000000 27 H 4.401449 0.000000 28 H 3.764535 3.754067 0.000000 29 H 8.728543 8.309129 8.892937 0.000000 30 H 8.121664 7.960403 9.226895 2.525571 0.000000 31 H 8.759599 11.426460 10.503054 6.936378 6.827659 32 H 4.728566 5.549154 6.488152 4.616719 3.424883 33 H 4.709735 6.697534 6.704895 5.030678 4.221745 34 H 7.985633 8.702455 7.895088 3.189071 4.888575 35 H 5.835882 5.790629 6.100231 2.949845 3.384840 36 H 8.875871 9.658270 9.706483 2.558829 3.212773 37 H 7.069427 8.053292 8.558875 3.243202 2.178204 38 H 8.867440 10.229460 8.752264 5.168432 6.747632 39 H 10.026451 12.143694 10.297916 7.368927 8.596156 31 32 33 34 35 31 H 0.000000 32 H 6.482110 0.000000 33 H 4.886343 1.791115 0.000000 34 H 5.283664 5.163580 4.572585 0.000000 35 H 6.663682 2.526841 3.055216 3.251434 0.000000 36 H 4.588146 4.854251 4.414762 2.816093 3.935642 37 H 4.789896 2.714915 2.520474 3.932649 3.035844 38 H 4.771052 6.749280 5.705134 2.099133 5.144141 39 H 4.220701 8.398795 6.984578 4.470714 7.284201 36 37 38 39 36 H 0.000000 37 H 2.393704 0.000000 38 H 4.075855 5.416970 0.000000 39 H 5.662168 6.930861 2.487581 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.771739 -0.243283 -0.969501 2 15 0 -5.138758 -0.695922 0.662236 3 8 0 -3.676538 -0.025582 0.414780 4 8 0 -1.309383 -0.116385 -0.349662 5 8 0 -2.915418 -1.808423 -1.243890 6 8 0 -6.179423 0.492991 0.475530 7 8 0 -5.155584 -0.928387 2.248129 8 8 0 2.644775 3.187094 1.445839 9 8 0 1.008653 3.645872 -0.562750 10 8 0 1.344669 0.354326 0.729701 11 8 0 -3.125237 0.710976 -2.038148 12 8 0 -5.381242 -1.880066 -0.196359 13 8 0 3.271892 0.165851 -1.608278 14 8 0 6.158072 -3.171780 -0.416468 15 7 0 3.638772 -0.167525 0.644643 16 7 0 4.706843 -1.488339 -0.957004 17 6 0 -0.301966 0.698691 -0.998327 18 6 0 2.639299 0.838257 1.034663 19 6 0 0.569325 1.350198 0.053394 20 6 0 2.785895 2.239014 0.401637 21 6 0 1.577189 2.335667 -0.559806 22 6 0 3.826980 -0.454518 -0.711553 23 6 0 5.410159 -2.291184 -0.028978 24 6 0 4.265388 -0.921732 1.620099 25 6 0 5.120863 -1.930034 1.351179 26 1 0 -3.859126 -2.098470 -1.154070 27 1 0 -5.825292 1.364908 0.719950 28 1 0 -4.660893 -1.725453 2.505130 29 1 0 2.081207 3.894985 1.077164 30 1 0 1.353490 4.127208 -1.330119 31 1 0 4.856366 -1.701865 -1.937319 32 1 0 -0.787799 1.468436 -1.605141 33 1 0 0.304553 0.049316 -1.636145 34 1 0 2.754631 0.956238 2.116606 35 1 0 -0.058501 1.886606 0.777753 36 1 0 3.745279 2.359583 -0.114900 37 1 0 1.869364 2.023868 -1.563367 38 1 0 4.022048 -0.634031 2.637239 39 1 0 5.602142 -2.490259 2.141476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3294303 0.0785992 0.0718044 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2761.1973309880 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45124134 A.U. after 11 cycles Convg = 0.9965D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005975396 RMS 0.000683940 Step number 36 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 2.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00189 0.00233 0.00303 0.00370 Eigenvalues --- 0.00547 0.01134 0.01294 0.01503 0.02159 Eigenvalues --- 0.02469 0.02599 0.02643 0.02664 0.02778 Eigenvalues --- 0.02833 0.02891 0.03377 0.03416 0.03611 Eigenvalues --- 0.04199 0.04654 0.04908 0.05272 0.05382 Eigenvalues --- 0.05462 0.05482 0.05642 0.05778 0.05894 Eigenvalues --- 0.05991 0.06599 0.06694 0.07617 0.07878 Eigenvalues --- 0.08689 0.10792 0.11729 0.13498 0.13961 Eigenvalues --- 0.14762 0.15043 0.15181 0.15259 0.15829 Eigenvalues --- 0.15939 0.15978 0.16003 0.16030 0.16204 Eigenvalues --- 0.16311 0.16594 0.17122 0.17936 0.18369 Eigenvalues --- 0.18874 0.19880 0.20577 0.21430 0.22081 Eigenvalues --- 0.22346 0.22430 0.22549 0.23285 0.23656 Eigenvalues --- 0.24201 0.24607 0.25022 0.25569 0.26594 Eigenvalues --- 0.28159 0.28637 0.30769 0.33642 0.33888 Eigenvalues --- 0.34270 0.34315 0.34419 0.34860 0.37018 Eigenvalues --- 0.37648 0.39161 0.41600 0.44353 0.46116 Eigenvalues --- 0.48541 0.49302 0.50229 0.51130 0.51759 Eigenvalues --- 0.52194 0.53586 0.54824 0.57201 0.60978 Eigenvalues --- 0.61201 0.62591 0.65978 0.75680 0.76627 Eigenvalues --- 0.77339 0.80242 0.88677 0.92751 0.93912 Eigenvalues --- 0.95216 0.97547 0.99157 0.99941 1.02724 Eigenvalues --- 1.502271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.763 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.67995 0.32005 Cosine: 0.999 > 0.970 Length: 0.982 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.09741620 RMS(Int)= 0.00277724 Iteration 2 RMS(Cart)= 0.00799440 RMS(Int)= 0.00001961 Iteration 3 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15210 0.00259 0.00090 0.00484 0.00574 3.15784 R2 3.01101 -0.00026 0.00090 -0.00294 -0.00204 3.00897 R3 3.01504 -0.00224 -0.00183 0.00092 -0.00091 3.01414 R4 2.78860 -0.00053 -0.00008 0.00201 0.00193 2.79053 R5 3.07548 -0.00094 -0.00094 0.00377 0.00283 3.07831 R6 3.00660 0.00120 0.00046 -0.00381 -0.00335 3.00324 R7 3.02910 0.00077 -0.00033 -0.00252 -0.00285 3.02625 R8 2.80176 -0.00013 0.00046 0.00105 0.00151 2.80327 R9 2.73848 -0.00026 0.00025 -0.00015 0.00010 2.73858 R10 1.87338 -0.00043 0.00095 0.00229 0.00324 1.87662 R11 1.83740 -0.00037 0.00017 0.00034 0.00051 1.83791 R12 1.83808 -0.00003 0.00013 0.00014 0.00027 1.83835 R13 2.67857 -0.00124 0.00029 0.00337 0.00365 2.68222 R14 1.84637 -0.00012 0.00003 0.00032 0.00035 1.84671 R15 2.69899 0.00027 -0.00030 0.00089 0.00059 2.69958 R16 1.83162 -0.00013 -0.00005 0.00032 0.00027 1.83190 R17 2.67465 0.00002 -0.00011 -0.00085 -0.00097 2.67369 R18 2.70588 -0.00061 0.00025 0.00317 0.00341 2.70930 R19 2.31219 -0.00039 -0.00026 0.00093 0.00067 2.31286 R20 2.30281 -0.00010 -0.00005 0.00009 0.00005 2.30286 R21 2.77903 -0.00030 -0.00026 0.00206 0.00179 2.78082 R22 2.64363 0.00040 0.00066 -0.00236 -0.00170 2.64192 R23 2.61370 0.00001 0.00002 -0.00014 -0.00012 2.61358 R24 2.60699 -0.00030 0.00006 0.00070 0.00076 2.60776 R25 2.67277 -0.00014 0.00011 0.00006 0.00017 2.67294 R26 1.91690 -0.00010 0.00003 0.00011 0.00014 1.91704 R27 2.85950 0.00000 -0.00046 0.00043 -0.00004 2.85947 R28 2.06730 -0.00004 0.00005 0.00017 0.00022 2.06752 R29 2.06695 -0.00005 0.00007 -0.00036 -0.00029 2.06666 R30 2.91798 0.00031 -0.00028 -0.00283 -0.00312 2.91486 R31 2.06821 0.00000 0.00007 -0.00002 0.00005 2.06826 R32 2.90487 0.00013 0.00008 -0.00057 -0.00049 2.90437 R33 2.07577 0.00012 -0.00001 -0.00080 -0.00080 2.07497 R34 2.92431 0.00036 -0.00025 -0.00066 -0.00091 2.92339 R35 2.07161 0.00029 -0.00002 -0.00082 -0.00084 2.07077 R36 2.06121 -0.00017 0.00013 0.00012 0.00025 2.06145 R37 2.75080 -0.00034 0.00014 0.00103 0.00117 2.75197 R38 2.54996 -0.00003 -0.00003 0.00012 0.00009 2.55005 R39 2.04977 -0.00012 0.00004 0.00019 0.00024 2.05001 R40 2.04410 -0.00006 0.00001 0.00005 0.00006 2.04416 A1 1.73615 -0.00076 -0.00249 0.00814 0.00566 1.74181 A2 1.79457 0.00336 0.00132 -0.00867 -0.00735 1.78722 A3 1.96780 -0.00155 0.00056 -0.00300 -0.00243 1.96536 A4 1.80049 -0.00173 0.00354 -0.00690 -0.00336 1.79712 A5 2.03764 0.00024 -0.00193 0.00228 0.00035 2.03799 A6 2.08088 0.00056 -0.00087 0.00714 0.00627 2.08714 A7 1.83593 -0.00033 0.00030 0.01083 0.01114 1.84707 A8 1.79220 0.00033 0.00109 -0.00808 -0.00699 1.78521 A9 1.96910 0.00194 -0.00039 -0.00527 -0.00566 1.96344 A10 1.79016 -0.00048 -0.00098 0.00022 -0.00075 1.78941 A11 2.00633 -0.00068 0.00019 -0.00226 -0.00206 2.00426 A12 2.04362 -0.00085 -0.00013 0.00517 0.00503 2.04865 A13 2.16492 0.00598 0.00773 -0.02473 -0.01701 2.14792 A14 2.10446 -0.00046 -0.00084 0.00683 0.00600 2.11046 A15 1.93602 0.00001 0.00430 -0.01323 -0.00893 1.92708 A16 1.98491 -0.00025 -0.00105 0.00359 0.00253 1.98744 A17 1.95511 0.00005 0.00076 0.00194 0.00270 1.95780 A18 1.83802 -0.00011 -0.00045 -0.00125 -0.00170 1.83632 A19 1.89186 0.00015 0.00049 -0.00044 0.00006 1.89191 A20 1.93827 0.00033 -0.00042 0.00067 0.00022 1.93849 A21 2.08157 -0.00019 -0.00010 0.00063 0.00054 2.08211 A22 2.08726 0.00032 -0.00018 -0.00047 -0.00064 2.08662 A23 2.10702 -0.00012 -0.00009 0.00047 0.00038 2.10740 A24 2.24693 0.00004 0.00019 -0.00038 -0.00019 2.24674 A25 2.00832 0.00000 -0.00011 -0.00017 -0.00028 2.00805 A26 2.02787 -0.00004 -0.00007 0.00054 0.00046 2.02833 A27 1.90852 -0.00005 -0.00099 0.00462 0.00363 1.91215 A28 1.91274 -0.00002 -0.00020 0.00062 0.00041 1.91315 A29 1.88871 0.00009 0.00106 -0.00493 -0.00387 1.88483 A30 1.91590 0.00000 -0.00031 0.00175 0.00144 1.91734 A31 1.91944 -0.00014 0.00052 0.00011 0.00063 1.92007 A32 1.91829 0.00012 -0.00007 -0.00221 -0.00228 1.91601 A33 1.90781 0.00040 -0.00050 -0.00097 -0.00147 1.90635 A34 1.88460 -0.00027 -0.00002 0.00149 0.00146 1.88605 A35 1.92437 -0.00006 0.00059 0.00054 0.00113 1.92550 A36 2.03440 -0.00030 0.00010 0.00136 0.00146 2.03587 A37 1.83826 0.00003 0.00015 -0.00130 -0.00116 1.83711 A38 1.87285 0.00021 -0.00025 -0.00119 -0.00144 1.87141 A39 1.91837 -0.00019 -0.00008 -0.00094 -0.00102 1.91735 A40 1.85382 0.00010 -0.00062 0.00144 0.00081 1.85462 A41 1.91522 0.00015 0.00041 -0.00245 -0.00204 1.91319 A42 1.95658 0.00018 0.00035 -0.00286 -0.00250 1.95408 A43 1.91716 -0.00003 -0.00028 0.00254 0.00226 1.91942 A44 1.90153 -0.00020 0.00022 0.00218 0.00241 1.90394 A45 1.87057 -0.00015 -0.00029 -0.00001 -0.00030 1.87027 A46 1.91575 0.00013 -0.00019 -0.00008 -0.00027 1.91548 A47 1.93979 -0.00000 0.00019 -0.00085 -0.00067 1.93913 A48 1.81029 0.00002 0.00010 0.00047 0.00056 1.81085 A49 1.95630 -0.00006 0.00036 0.00168 0.00206 1.95835 A50 1.96487 0.00005 -0.00019 -0.00107 -0.00127 1.96360 A51 1.90491 -0.00001 0.00078 -0.00030 0.00049 1.90540 A52 1.94927 0.00026 -0.00023 -0.00100 -0.00123 1.94804 A53 1.94654 -0.00008 0.00025 -0.00207 -0.00182 1.94472 A54 1.79696 -0.00018 -0.00034 0.00201 0.00166 1.79861 A55 1.93842 -0.00001 -0.00034 0.00169 0.00135 1.93976 A56 1.92256 0.00001 -0.00017 0.00003 -0.00014 1.92242 A57 2.14771 0.00002 -0.00003 0.00011 0.00008 2.14778 A58 2.13993 -0.00000 0.00024 -0.00057 -0.00033 2.13960 A59 1.99547 -0.00002 -0.00021 0.00050 0.00028 1.99575 A60 2.10220 -0.00007 -0.00002 0.00037 0.00035 2.10256 A61 2.21774 -0.00001 0.00005 -0.00014 -0.00009 2.21765 A62 1.96324 0.00008 -0.00003 -0.00024 -0.00027 1.96297 A63 2.15812 -0.00006 0.00016 -0.00006 0.00010 2.15822 A64 1.99882 -0.00004 -0.00002 0.00059 0.00057 1.99938 A65 2.12622 0.00009 -0.00015 -0.00052 -0.00067 2.12555 A66 2.09479 0.00007 -0.00004 -0.00022 -0.00026 2.09452 A67 2.06666 -0.00005 -0.00004 0.00007 0.00003 2.06669 A68 2.12172 -0.00003 0.00008 0.00016 0.00024 2.12196 D1 -2.61377 -0.00108 0.01538 -0.12826 -0.11288 -2.72665 D2 -0.76469 -0.00232 0.01871 -0.13529 -0.11659 -0.88128 D3 1.49849 -0.00014 0.01895 -0.13457 -0.11562 1.38287 D4 -2.34124 0.00170 -0.01471 0.10529 0.09058 -2.25066 D5 2.09769 -0.00121 -0.01621 0.11372 0.09751 2.19520 D6 -0.21998 -0.00060 -0.01669 0.10840 0.09171 -0.12827 D7 0.80291 0.00023 -0.03640 0.04503 0.00862 0.81153 D8 2.60227 -0.00009 -0.03763 0.04918 0.01156 2.61383 D9 -1.38871 -0.00095 -0.03767 0.05154 0.01388 -1.37483 D10 -1.83426 -0.00012 0.00535 0.13897 0.14432 -1.68994 D11 2.58155 0.00038 0.00593 0.13814 0.14410 2.72566 D12 0.36580 0.00003 0.00556 0.14051 0.14605 0.51185 D13 -0.52656 0.00061 0.00493 0.00497 0.00990 -0.51666 D14 1.34230 0.00070 0.00586 -0.00027 0.00559 1.34789 D15 -2.70342 -0.00119 0.00507 0.00504 0.01010 -2.69331 D16 -1.39118 -0.00093 0.01404 0.01672 0.03078 -1.36040 D17 2.98980 -0.00053 0.01369 0.00758 0.02127 3.01107 D18 0.77605 0.00130 0.01431 0.00693 0.02123 0.79729 D19 2.52895 -0.00019 0.01853 -0.08884 -0.07030 2.45864 D20 0.42810 -0.00015 0.01964 -0.09422 -0.07458 0.35352 D21 -1.66360 -0.00034 0.01921 -0.08895 -0.06975 -1.73335 D22 -2.39951 0.00000 -0.00252 0.00076 -0.00175 -2.40126 D23 -0.44443 0.00001 -0.00264 0.00126 -0.00138 -0.44582 D24 1.74066 0.00018 -0.00290 -0.00079 -0.00369 1.73697 D25 -2.59104 -0.00010 0.00388 0.01588 0.01975 -2.57129 D26 1.71695 -0.00002 0.00396 0.01417 0.01814 1.73509 D27 -0.44278 -0.00017 0.00416 0.01641 0.02057 -0.42220 D28 -2.31967 0.00031 -0.00335 0.01366 0.01031 -2.30936 D29 -0.09045 0.00002 -0.00359 0.01574 0.01216 -0.07829 D30 1.95063 0.00009 -0.00357 0.01547 0.01191 1.96254 D31 2.49683 0.00021 0.00389 -0.02097 -0.01708 2.47975 D32 0.37665 0.00005 0.00388 -0.01787 -0.01398 0.36266 D33 -1.67623 0.00015 0.00375 -0.01998 -0.01623 -1.69245 D34 1.17474 -0.00011 -0.00100 0.00287 0.00187 1.17660 D35 -0.96750 0.00015 -0.00063 0.00067 0.00004 -0.96746 D36 -3.04106 0.00004 -0.00048 0.00231 0.00183 -3.03923 D37 -1.83793 -0.00014 0.00210 -0.00277 -0.00068 -1.83861 D38 2.30301 0.00012 0.00246 -0.00497 -0.00251 2.30051 D39 0.22946 0.00001 0.00261 -0.00333 -0.00071 0.22874 D40 0.10222 0.00004 0.00233 -0.00581 -0.00348 0.09873 D41 -3.05291 -0.00009 0.00264 -0.00347 -0.00083 -3.05374 D42 3.11339 0.00011 -0.00081 -0.00018 -0.00098 3.11240 D43 -0.04173 -0.00002 -0.00050 0.00216 0.00166 -0.04007 D44 3.05504 0.00001 -0.00227 0.00409 0.00182 3.05686 D45 -0.09535 0.00004 -0.00271 0.00493 0.00222 -0.09313 D46 0.04429 -0.00002 0.00087 -0.00164 -0.00077 0.04352 D47 -3.10610 0.00001 0.00043 -0.00081 -0.00037 -3.10647 D48 -3.13539 -0.00007 -0.00009 0.00017 0.00008 -3.13531 D49 0.01966 0.00006 -0.00039 -0.00216 -0.00255 0.01711 D50 -0.00667 -0.00007 0.00038 -0.00103 -0.00065 -0.00732 D51 -3.13480 0.00005 0.00008 -0.00336 -0.00329 -3.13808 D52 -3.14040 -0.00005 0.00022 0.00051 0.00073 -3.13967 D53 0.00289 -0.00004 0.00086 0.00131 0.00217 0.00506 D54 0.01418 -0.00005 -0.00025 0.00172 0.00147 0.01565 D55 -3.12572 -0.00004 0.00039 0.00253 0.00292 -3.12280 D56 1.17864 0.00006 0.00004 -0.01086 -0.01082 1.16782 D57 -3.04705 0.00017 -0.00056 -0.01146 -0.01204 -3.05908 D58 -0.93032 0.00002 -0.00024 -0.00884 -0.00908 -0.93941 D59 -3.00564 0.00001 -0.00101 -0.00615 -0.00715 -3.01279 D60 -0.94814 0.00012 -0.00161 -0.00675 -0.00837 -0.95651 D61 1.16859 -0.00003 -0.00129 -0.00413 -0.00542 1.16317 D62 -0.89299 0.00007 -0.00096 -0.00771 -0.00867 -0.90166 D63 1.16451 0.00018 -0.00157 -0.00831 -0.00988 1.15463 D64 -3.00195 0.00003 -0.00124 -0.00569 -0.00693 -3.00888 D65 1.79857 0.00005 0.00144 -0.00703 -0.00559 1.79298 D66 -0.22762 -0.00005 0.00174 -0.00714 -0.00541 -0.23303 D67 -2.35186 -0.00009 0.00171 -0.00705 -0.00535 -2.35721 D68 -2.33035 0.00014 0.00082 -0.00612 -0.00530 -2.33565 D69 1.92665 0.00005 0.00112 -0.00624 -0.00512 1.92152 D70 -0.19760 0.00001 0.00109 -0.00615 -0.00506 -0.20265 D71 -0.27562 0.00015 0.00089 -0.00782 -0.00692 -0.28255 D72 -2.30181 0.00005 0.00118 -0.00793 -0.00675 -2.30856 D73 1.85713 0.00001 0.00116 -0.00784 -0.00668 1.85045 D74 -2.57007 -0.00020 -0.00245 0.01250 0.01005 -2.56003 D75 -0.49723 0.00001 -0.00254 0.01226 0.00972 -0.48751 D76 1.56002 -0.00009 -0.00309 0.01420 0.01111 1.57113 D77 1.61758 -0.00013 -0.00217 0.01437 0.01220 1.62978 D78 -2.59276 0.00008 -0.00225 0.01413 0.01188 -2.58088 D79 -0.53552 -0.00002 -0.00280 0.01606 0.01326 -0.52225 D80 -0.50811 -0.00007 -0.00219 0.01153 0.00933 -0.49878 D81 1.56473 0.00013 -0.00228 0.01128 0.00901 1.57374 D82 -2.66121 0.00004 -0.00283 0.01322 0.01039 -2.65082 D83 0.47756 0.00010 0.00152 -0.00265 -0.00113 0.47642 D84 -1.56407 0.00009 0.00090 -0.00297 -0.00207 -1.56614 D85 2.65075 0.00019 0.00156 -0.00603 -0.00447 2.64628 D86 2.47163 -0.00000 0.00116 -0.00247 -0.00132 2.47031 D87 0.43001 -0.00001 0.00054 -0.00279 -0.00226 0.42775 D88 -1.63836 0.00009 0.00120 -0.00585 -0.00466 -1.64302 D89 -1.69305 -0.00004 0.00156 -0.00071 0.00084 -1.69221 D90 2.54851 -0.00005 0.00094 -0.00103 -0.00010 2.54842 D91 0.48015 0.00006 0.00160 -0.00409 -0.00250 0.47765 D92 3.13938 0.00000 0.00022 0.00041 0.00064 3.14002 D93 -0.00746 -0.00002 0.00014 0.00172 0.00186 -0.00560 D94 -0.00404 -0.00000 -0.00047 -0.00046 -0.00093 -0.00496 D95 3.13231 -0.00003 -0.00055 0.00085 0.00030 3.13260 D96 -0.01915 0.00003 -0.00033 0.00073 0.00039 -0.01876 D97 3.12786 0.00006 -0.00025 -0.00062 -0.00087 3.12699 D98 3.13186 -0.00000 0.00014 -0.00017 -0.00003 3.13183 D99 -0.00431 0.00002 0.00022 -0.00152 -0.00130 -0.00561 Item Value Threshold Converged? Maximum Force 0.005975 0.002500 NO RMS Force 0.000684 0.001667 YES Maximum Displacement 0.552409 0.010000 NO RMS Displacement 0.097876 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.901106 0.000000 3 O 1.671056 1.628974 0.000000 4 O 1.592276 4.032307 2.496682 0.000000 5 O 1.595013 3.163583 2.545818 2.493838 0.000000 6 O 3.695128 1.589248 2.567409 4.938308 4.317183 7 O 4.089176 1.601421 2.515599 4.805495 4.327162 8 O 6.831463 8.634105 7.071397 5.466504 7.957038 9 O 5.420518 7.487202 5.937337 4.435751 6.774102 10 O 4.484465 6.562315 4.992030 2.900936 5.197106 11 O 1.476683 3.578808 2.621100 2.614171 2.655248 12 O 3.186628 1.483425 2.589083 4.473466 2.724699 13 O 6.079522 8.754209 7.194144 4.721921 6.567637 14 O 9.413379 11.712714 10.348239 8.031948 9.280597 15 N 6.602325 8.813912 7.275321 5.028004 7.059516 16 N 7.576313 10.065513 8.594081 6.162561 7.701344 17 C 2.647057 5.280941 3.701706 1.449192 3.671959 18 C 5.860080 7.919957 6.344458 4.287908 6.592500 19 C 3.823006 6.034422 4.406500 2.420329 4.897310 20 C 6.225082 8.388509 6.770273 4.783334 7.214906 21 C 5.059359 7.385854 5.765318 3.794338 6.185291 22 C 6.599292 9.099746 7.561473 5.127693 6.957842 23 C 8.484395 10.771601 9.356951 7.037110 8.490616 24 C 7.523358 9.503337 8.046939 5.951287 7.821758 25 C 8.394875 10.431382 9.025783 6.871443 8.494996 26 H 2.152953 2.651032 2.594153 3.324632 0.993067 27 H 3.746213 2.173173 2.591241 4.812263 4.685896 28 H 4.281496 2.164915 2.847131 4.814956 4.261489 29 H 6.676295 8.437514 6.895648 5.456758 7.938870 30 H 5.993619 8.177330 6.651853 5.103707 7.331525 31 H 7.819608 10.432772 8.984850 6.515623 7.876253 32 H 2.688506 5.290729 3.785051 2.088474 3.952364 33 H 3.192925 5.989832 4.485659 2.067687 3.831385 34 H 6.434027 8.180128 6.664736 4.881092 7.168965 35 H 3.829839 5.592016 4.004987 2.626613 5.071348 36 H 7.058165 9.367615 7.741045 5.628003 7.982678 37 H 5.196016 7.778627 6.176233 4.015065 6.197751 38 H 7.695829 9.412750 7.996326 6.127283 8.063866 39 H 9.210323 11.079490 9.735700 7.701527 9.236841 6 7 8 9 10 6 O 0.000000 7 O 2.488813 0.000000 8 O 9.091027 8.769525 0.000000 9 O 7.656394 8.031371 2.629090 0.000000 10 O 7.446998 6.857500 3.195646 3.551743 0.000000 11 O 3.779692 4.963004 7.167525 5.266925 5.261763 12 O 2.589725 2.636292 9.583019 8.388663 7.172492 13 O 9.553484 9.407896 4.346855 4.279074 3.035317 14 O 12.895016 12.063293 7.504625 8.543554 6.076496 15 N 9.769920 9.078386 3.593050 4.785470 2.353389 16 N 11.098057 10.547147 5.652020 6.338113 4.188815 17 C 5.937888 6.090032 4.568629 3.260097 2.412239 18 C 8.743150 8.130139 2.384457 3.616371 1.414853 19 C 6.664948 6.520534 3.105184 2.417633 1.433697 20 C 8.964442 8.716241 1.419371 2.462132 2.394656 21 C 7.838315 7.934600 2.427283 1.428558 2.377336 22 C 10.032409 9.584888 4.399075 4.975826 2.982048 23 C 11.909621 11.093277 6.315879 7.408264 4.909983 24 C 10.574121 9.590935 4.422352 6.017396 3.308369 25 C 11.584282 10.555511 5.688318 7.185876 4.456635 26 H 3.821624 3.887298 8.762921 7.544554 6.070910 27 H 0.972581 2.837225 8.467345 6.999719 7.121230 28 H 3.367650 0.972811 8.819145 8.301990 6.703932 29 H 8.730883 8.642467 0.977239 1.972401 3.631096 30 H 8.262218 8.827647 3.212141 0.969398 4.299349 31 H 11.436336 11.041123 6.349430 6.728141 4.864898 32 H 5.666970 6.254983 4.911569 3.020785 3.354803 33 H 6.746549 6.867816 4.977177 3.818981 2.606330 34 H 9.018365 8.178066 2.330578 4.178070 2.067688 35 H 6.107920 5.916301 3.084742 2.456040 2.078030 36 H 9.939031 9.759395 2.082172 3.054142 3.241604 37 H 8.244609 8.494084 3.318431 2.090274 2.892732 38 H 10.472573 9.327645 4.233554 6.133329 3.431580 39 H 12.287619 11.085225 6.441017 8.126035 5.311300 11 12 13 14 15 11 O 0.000000 12 O 3.870973 0.000000 13 O 6.410354 9.067585 0.000000 14 O 10.175812 11.756259 4.571383 0.000000 15 N 7.314640 9.279637 2.306362 4.061993 0.000000 16 N 8.186694 10.233870 2.285101 2.287732 2.334443 17 C 3.007430 5.777683 3.634086 7.529402 4.341058 18 C 6.522465 8.578553 2.799927 5.530080 1.471547 19 C 4.278763 6.759862 3.375606 7.199265 3.471986 20 C 6.561474 9.155341 2.931247 6.429061 2.565280 21 C 5.176813 8.124055 2.942618 7.162597 3.457174 22 C 7.153639 9.411927 1.223914 3.592877 1.398046 23 C 9.252454 10.923878 3.620384 1.218618 2.846450 24 C 8.395027 9.938249 3.548342 3.577065 1.383045 25 C 9.286152 10.720242 4.070982 2.396848 2.408830 26 H 3.030034 1.852736 7.557779 10.189761 7.991009 27 H 3.706464 3.398843 9.274195 12.798936 9.468521 28 H 5.368595 2.813387 9.287481 11.604923 8.813500 29 H 6.838144 9.449656 4.749634 8.296918 4.374431 30 H 5.650109 9.022087 4.410695 8.788682 5.253701 31 H 8.314635 10.503956 2.471318 2.484492 3.240464 32 H 2.483925 5.841743 4.237130 8.415473 5.216805 33 H 3.531288 6.263371 2.929421 6.761711 4.023665 34 H 7.198278 8.932584 3.842732 5.919036 2.052085 35 H 4.300129 6.522512 4.435602 8.102556 4.234922 36 H 7.308563 10.067191 2.705168 6.046921 2.644151 37 H 5.175676 8.358671 2.326663 6.832734 3.578377 38 H 8.638012 9.957711 4.384846 4.508936 2.082474 39 H 10.182603 11.357726 5.152662 2.705512 3.389891 16 17 18 19 20 16 N 0.000000 17 C 5.439122 0.000000 18 C 3.696244 3.573013 0.000000 19 C 5.111221 1.513166 2.348539 0.000000 20 C 4.409727 3.719675 1.542479 2.414399 0.000000 21 C 4.954606 2.528089 2.430451 1.536928 1.546994 22 C 1.379965 4.271936 2.476558 3.794647 3.096380 23 C 1.414459 6.497697 4.314256 6.053514 5.253999 24 C 2.675348 5.496283 2.466985 4.611935 3.695478 25 C 2.386630 6.452413 3.731845 5.756571 4.871452 26 H 8.667922 4.557836 7.479532 5.741693 8.100214 27 H 10.920920 5.653380 8.345480 6.236226 8.442093 28 H 10.231406 6.177099 7.969262 6.570027 8.716151 29 H 6.328385 4.499432 3.107091 3.135290 1.922908 30 H 6.553239 3.815061 4.252937 3.196204 2.942357 31 H 1.014455 5.734822 4.495180 5.616689 5.031214 32 H 6.249718 1.094083 4.370180 2.147393 4.171373 33 H 4.678078 1.093631 3.624389 2.149029 3.874946 34 H 4.385377 4.374494 1.094476 3.038005 2.139366 35 H 6.088569 2.151856 2.912864 1.098025 2.898072 36 H 4.061223 4.455103 2.204000 3.336561 1.095805 37 H 4.554279 2.600145 2.959154 2.182082 2.178457 38 H 3.757474 5.798733 2.578607 4.749430 3.842928 39 H 3.377691 7.395328 4.592141 6.665626 5.771708 21 22 23 24 25 21 C 0.000000 22 C 3.584404 0.000000 23 C 6.029287 2.519393 0.000000 24 C 4.750727 2.417498 2.430493 0.000000 25 C 5.863504 2.847159 1.456282 1.349427 0.000000 26 H 7.055131 7.935429 9.416913 8.707904 9.383367 27 H 7.318457 9.780275 11.763277 10.315854 11.396427 28 H 8.050323 9.354709 10.674962 9.209120 10.105332 29 H 2.316282 5.018524 7.114147 5.317907 6.577894 30 H 1.963339 5.245073 7.706315 6.536115 7.624015 31 H 5.377354 2.029533 2.073045 3.689655 3.307681 32 H 2.729315 5.058067 7.398955 6.444946 7.416957 33 H 2.822379 3.643774 5.813345 5.200751 5.981612 34 H 3.233626 3.336814 4.711384 2.459698 3.808806 35 H 2.161375 4.771406 6.929483 5.230391 6.463600 36 H 2.211732 2.884187 4.944731 3.748524 4.739034 37 H 1.090874 3.269899 5.787730 4.954414 5.889965 38 H 5.000628 3.358913 3.432820 1.084818 2.130713 39 H 6.838097 3.928835 2.188606 2.126008 1.081722 26 27 28 29 30 26 H 0.000000 27 H 4.371141 0.000000 28 H 3.857047 3.752923 0.000000 29 H 8.708405 8.042670 8.799674 0.000000 30 H 8.113273 7.602981 9.132819 2.533586 0.000000 31 H 8.846771 11.290439 10.751717 6.939583 6.828727 32 H 4.740268 5.305426 6.501438 4.627082 3.420643 33 H 4.796946 6.557175 6.867610 5.027549 4.210352 34 H 7.994219 8.593791 7.974294 3.189251 4.893673 35 H 5.792812 5.582781 6.041870 2.960435 3.380822 36 H 8.905006 9.425011 9.748469 2.557281 3.219843 37 H 7.112714 7.791739 8.602347 3.241294 2.173212 38 H 8.894190 10.180420 8.929809 5.169440 6.752112 39 H 10.083914 12.121469 10.569224 7.370232 8.599804 31 32 33 34 35 31 H 0.000000 32 H 6.452607 0.000000 33 H 4.846537 1.789647 0.000000 34 H 5.283289 5.169791 4.569516 0.000000 35 H 6.656907 2.527629 3.056494 3.267249 0.000000 36 H 4.596394 4.851102 4.398141 2.812327 3.941213 37 H 4.787676 2.711044 2.510397 3.934353 3.035741 38 H 4.771242 6.746896 5.694095 2.098062 5.154587 39 H 4.221534 8.388176 6.965913 4.469437 7.290483 36 37 38 39 36 H 0.000000 37 H 2.391226 0.000000 38 H 4.074492 5.417229 0.000000 39 H 5.662469 6.930208 2.487318 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.750038 -0.406074 -0.942532 2 15 0 -5.149192 -0.602379 0.676709 3 8 0 -3.621499 -0.085777 0.446854 4 8 0 -1.269941 -0.268454 -0.371816 5 8 0 -2.926996 -1.983210 -1.101889 6 8 0 -6.084527 0.618479 0.276255 7 8 0 -5.266187 -0.620280 2.273750 8 8 0 2.554625 3.237774 1.349151 9 8 0 0.910696 3.582487 -0.673418 10 8 0 1.343929 0.346808 0.725711 11 8 0 -3.117125 0.485442 -2.061030 12 8 0 -5.434644 -1.868036 -0.042446 13 8 0 3.268011 0.136947 -1.612453 14 8 0 6.256377 -3.072783 -0.322167 15 7 0 3.650987 -0.111374 0.648292 16 7 0 4.753673 -1.451992 -0.912621 17 6 0 -0.292678 0.573886 -1.031801 18 6 0 2.623936 0.878650 1.009499 19 6 0 0.540806 1.292233 0.006925 20 6 0 2.727909 2.261310 0.333717 21 6 0 1.519331 2.290751 -0.631509 22 6 0 3.844639 -0.436248 -0.697624 23 6 0 5.483823 -2.202137 0.038619 24 6 0 4.302224 -0.813769 1.645962 25 6 0 5.186869 -1.804529 1.407737 26 1 0 -3.878167 -2.239485 -0.976275 27 1 0 -5.678405 1.490002 0.422633 28 1 0 -4.831688 -1.397757 2.665031 29 1 0 1.971112 3.915913 0.955911 30 1 0 1.229461 4.045435 -1.463229 31 1 0 4.904797 -1.694307 -1.886051 32 1 0 -0.805111 1.303159 -1.666300 33 1 0 0.345899 -0.067098 -1.646118 34 1 0 2.740474 1.034738 2.086501 35 1 0 -0.113162 1.828280 0.707381 36 1 0 3.683056 2.397563 -0.185818 37 1 0 1.824450 1.961588 -1.625774 38 1 0 4.052926 -0.500528 2.654209 39 1 0 5.687293 -2.323203 2.214381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3378002 0.0782641 0.0717976 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2763.3450353910 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45140890 A.U. after 12 cycles Convg = 0.7294D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002575160 RMS 0.000546373 Step number 37 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00189 0.00228 0.00314 0.00381 Eigenvalues --- 0.00550 0.01137 0.01263 0.01487 0.02156 Eigenvalues --- 0.02468 0.02599 0.02643 0.02664 0.02776 Eigenvalues --- 0.02834 0.02891 0.03344 0.03421 0.03606 Eigenvalues --- 0.04217 0.04653 0.05070 0.05300 0.05369 Eigenvalues --- 0.05453 0.05487 0.05649 0.05783 0.05890 Eigenvalues --- 0.05996 0.06594 0.06700 0.07612 0.07872 Eigenvalues --- 0.08694 0.10835 0.11770 0.13462 0.13973 Eigenvalues --- 0.14760 0.14997 0.15202 0.15276 0.15894 Eigenvalues --- 0.15943 0.16003 0.16010 0.16031 0.16243 Eigenvalues --- 0.16329 0.16611 0.17149 0.18058 0.18390 Eigenvalues --- 0.18903 0.19895 0.20563 0.21428 0.22196 Eigenvalues --- 0.22426 0.22526 0.22582 0.23654 0.23984 Eigenvalues --- 0.24313 0.24611 0.25022 0.25634 0.26597 Eigenvalues --- 0.28203 0.28952 0.30811 0.33643 0.33914 Eigenvalues --- 0.34281 0.34315 0.34423 0.34907 0.37150 Eigenvalues --- 0.37649 0.39331 0.41681 0.44963 0.47208 Eigenvalues --- 0.48547 0.49310 0.50200 0.51177 0.51782 Eigenvalues --- 0.52336 0.53575 0.54795 0.57189 0.61000 Eigenvalues --- 0.61198 0.62608 0.65982 0.74844 0.77073 Eigenvalues --- 0.77419 0.79528 0.88494 0.92593 0.93931 Eigenvalues --- 0.95214 0.98796 0.99900 1.01316 1.04838 Eigenvalues --- 1.329821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97337 0.06663 -0.04000 Cosine: 1.000 > 0.840 Length: 0.988 GDIIS step was calculated using 3 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.06996435 RMS(Int)= 0.00074779 Iteration 2 RMS(Cart)= 0.00186168 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15784 0.00040 -0.00027 0.00144 0.00118 3.15901 R2 3.00897 -0.00050 -0.00006 -0.00094 -0.00100 3.00796 R3 3.01414 -0.00171 0.00025 -0.00097 -0.00071 3.01342 R4 2.79053 -0.00129 -0.00004 -0.00011 -0.00015 2.79037 R5 3.07831 -0.00254 0.00004 -0.00179 -0.00175 3.07657 R6 3.00324 0.00258 0.00003 0.00038 0.00041 3.00365 R7 3.02625 0.00157 0.00012 0.00016 0.00028 3.02653 R8 2.80327 -0.00105 -0.00010 -0.00022 -0.00032 2.80295 R9 2.73858 -0.00033 -0.00003 -0.00066 -0.00070 2.73788 R10 1.87662 -0.00210 -0.00021 -0.00071 -0.00092 1.87571 R11 1.83791 -0.00072 -0.00003 -0.00038 -0.00041 1.83750 R12 1.83835 -0.00025 -0.00002 -0.00017 -0.00019 1.83816 R13 2.68222 -0.00238 -0.00013 -0.00186 -0.00199 2.68023 R14 1.84671 -0.00024 -0.00001 -0.00012 -0.00013 1.84658 R15 2.69958 0.00039 0.00002 0.00036 0.00038 2.69996 R16 1.83190 -0.00038 -0.00000 -0.00006 -0.00006 1.83184 R17 2.67369 0.00008 0.00004 0.00035 0.00039 2.67407 R18 2.70930 -0.00128 -0.00012 -0.00117 -0.00129 2.70800 R19 2.31286 -0.00062 0.00001 -0.00010 -0.00008 2.31278 R20 2.30286 -0.00025 0.00000 -0.00000 0.00000 2.30286 R21 2.78082 -0.00041 -0.00001 -0.00066 -0.00068 2.78014 R22 2.64192 0.00068 -0.00004 0.00007 0.00003 2.64196 R23 2.61358 0.00007 0.00000 0.00020 0.00020 2.61377 R24 2.60776 -0.00066 -0.00003 -0.00025 -0.00028 2.60747 R25 2.67294 -0.00024 -0.00002 -0.00033 -0.00034 2.67260 R26 1.91704 -0.00017 -0.00001 -0.00010 -0.00010 1.91694 R27 2.85947 0.00013 0.00006 0.00041 0.00047 2.85994 R28 2.06752 -0.00011 -0.00001 -0.00017 -0.00018 2.06734 R29 2.06666 -0.00010 -0.00000 -0.00010 -0.00010 2.06656 R30 2.91486 0.00065 0.00012 0.00075 0.00087 2.91573 R31 2.06826 -0.00003 -0.00001 0.00001 -0.00000 2.06826 R32 2.90437 0.00039 0.00000 -0.00013 -0.00013 2.90425 R33 2.07497 0.00026 0.00002 0.00039 0.00042 2.07538 R34 2.92339 0.00059 0.00006 0.00032 0.00038 2.92377 R35 2.07077 0.00054 0.00002 0.00034 0.00037 2.07114 R36 2.06145 -0.00037 -0.00002 -0.00028 -0.00030 2.06115 R37 2.75197 -0.00067 -0.00005 -0.00044 -0.00049 2.75149 R38 2.55005 -0.00009 0.00000 -0.00005 -0.00005 2.55000 R39 2.05001 -0.00022 -0.00001 -0.00017 -0.00018 2.04983 R40 2.04416 -0.00009 -0.00000 -0.00007 -0.00007 2.04409 A1 1.74181 -0.00019 0.00016 0.00274 0.00290 1.74471 A2 1.78722 0.00233 0.00003 0.00081 0.00084 1.78806 A3 1.96536 -0.00151 -0.00000 -0.00479 -0.00479 1.96057 A4 1.79712 -0.00120 -0.00035 -0.00281 -0.00316 1.79397 A5 2.03799 0.00058 0.00023 0.00165 0.00189 2.03988 A6 2.08714 0.00015 -0.00006 0.00250 0.00245 2.08959 A7 1.84707 -0.00026 -0.00033 0.00442 0.00409 1.85116 A8 1.78521 0.00069 0.00005 -0.00047 -0.00042 1.78479 A9 1.96344 0.00065 0.00020 -0.00275 -0.00255 1.96089 A10 1.78941 -0.00013 0.00014 -0.00017 -0.00003 1.78938 A11 2.00426 -0.00015 0.00003 -0.00130 -0.00127 2.00299 A12 2.04865 -0.00076 -0.00012 0.00093 0.00081 2.04946 A13 2.14792 0.00049 -0.00051 -0.01021 -0.01072 2.13720 A14 2.11046 -0.00069 -0.00006 0.00164 0.00158 2.11204 A15 1.92708 0.00036 -0.00030 -0.00063 -0.00093 1.92616 A16 1.98744 -0.00019 0.00006 0.00108 0.00114 1.98858 A17 1.95780 -0.00012 -0.00017 0.00024 0.00007 1.95788 A18 1.83632 0.00011 0.00010 0.00014 0.00025 1.83656 A19 1.89191 0.00020 -0.00006 0.00015 0.00008 1.89200 A20 1.93849 0.00072 0.00005 0.00023 0.00027 1.93876 A21 2.08211 -0.00032 -0.00000 -0.00010 -0.00011 2.08200 A22 2.08662 0.00055 0.00004 0.00064 0.00067 2.08729 A23 2.10740 -0.00023 0.00000 -0.00015 -0.00015 2.10725 A24 2.24674 0.00006 -0.00002 -0.00003 -0.00005 2.24668 A25 2.00805 0.00002 0.00002 0.00001 0.00003 2.00807 A26 2.02833 -0.00008 -0.00000 0.00002 0.00002 2.02835 A27 1.91215 -0.00049 0.00003 -0.00069 -0.00066 1.91148 A28 1.91315 0.00009 0.00001 0.00016 0.00017 1.91332 A29 1.88483 0.00030 -0.00003 -0.00036 -0.00039 1.88444 A30 1.91734 0.00009 -0.00000 0.00071 0.00071 1.91805 A31 1.92007 -0.00018 -0.00008 -0.00077 -0.00086 1.91921 A32 1.91601 0.00020 0.00007 0.00094 0.00101 1.91701 A33 1.90635 0.00088 0.00010 0.00067 0.00078 1.90712 A34 1.88605 -0.00054 -0.00004 -0.00079 -0.00083 1.88522 A35 1.92550 -0.00020 -0.00010 -0.00082 -0.00092 1.92458 A36 2.03587 -0.00064 -0.00005 -0.00085 -0.00090 2.03496 A37 1.83711 0.00004 0.00001 0.00091 0.00093 1.83803 A38 1.87141 0.00046 0.00007 0.00087 0.00093 1.87234 A39 1.91735 -0.00042 0.00004 -0.00112 -0.00108 1.91627 A40 1.85462 0.00009 0.00006 0.00067 0.00072 1.85535 A41 1.91319 0.00029 0.00000 0.00103 0.00103 1.91422 A42 1.95408 0.00062 0.00002 0.00189 0.00192 1.95600 A43 1.91942 -0.00014 -0.00002 -0.00029 -0.00031 1.91911 A44 1.90394 -0.00043 -0.00009 -0.00216 -0.00225 1.90169 A45 1.87027 -0.00019 0.00004 -0.00114 -0.00110 1.86917 A46 1.91548 0.00018 0.00003 0.00014 0.00017 1.91566 A47 1.93913 -0.00002 -0.00001 0.00015 0.00014 1.93927 A48 1.81085 -0.00002 -0.00003 0.00071 0.00069 1.81153 A49 1.95835 -0.00013 -0.00010 -0.00070 -0.00080 1.95755 A50 1.96360 0.00018 0.00006 0.00078 0.00084 1.96444 A51 1.90540 -0.00004 -0.00011 -0.00055 -0.00066 1.90474 A52 1.94804 0.00037 0.00006 0.00070 0.00076 1.94880 A53 1.94472 -0.00003 0.00002 0.00073 0.00075 1.94547 A54 1.79861 -0.00025 -0.00000 -0.00065 -0.00065 1.79796 A55 1.93976 -0.00002 0.00001 -0.00008 -0.00008 1.93968 A56 1.92242 -0.00006 0.00003 -0.00026 -0.00023 1.92219 A57 2.14778 0.00003 0.00000 0.00003 0.00003 2.14782 A58 2.13960 -0.00003 -0.00002 -0.00015 -0.00018 2.13942 A59 1.99575 -0.00000 0.00002 0.00014 0.00015 1.99591 A60 2.10256 -0.00016 -0.00001 -0.00007 -0.00007 2.10248 A61 2.21765 0.00001 -0.00000 -0.00002 -0.00002 2.21763 A62 1.96297 0.00016 0.00001 0.00009 0.00010 1.96307 A63 2.15822 -0.00013 -0.00002 -0.00017 -0.00019 2.15803 A64 1.99938 -0.00007 -0.00001 -0.00010 -0.00012 1.99927 A65 2.12555 0.00020 0.00004 0.00028 0.00032 2.12587 A66 2.09452 0.00015 0.00001 0.00017 0.00019 2.09471 A67 2.06669 -0.00009 0.00000 -0.00005 -0.00005 2.06664 A68 2.12196 -0.00006 -0.00002 -0.00012 -0.00014 2.12182 D1 -2.72665 0.00005 0.00108 -0.03331 -0.03223 -2.75887 D2 -0.88128 -0.00070 0.00077 -0.03531 -0.03454 -0.91582 D3 1.38287 0.00023 0.00071 -0.03461 -0.03389 1.34898 D4 -2.25066 0.00141 -0.00057 0.03628 0.03570 -2.21495 D5 2.19520 -0.00070 -0.00057 0.03533 0.03476 2.22996 D6 -0.12827 -0.00028 -0.00036 0.03314 0.03279 -0.09548 D7 0.81153 -0.00031 0.00432 -0.00002 0.00430 0.81583 D8 2.61383 -0.00017 0.00439 0.00234 0.00673 2.62056 D9 -1.37483 -0.00038 0.00434 0.00399 0.00833 -1.36650 D10 -1.68994 0.00006 -0.00451 0.05239 0.04788 -1.64206 D11 2.72566 0.00004 -0.00458 0.05136 0.04678 2.77243 D12 0.51185 0.00012 -0.00459 0.05213 0.04754 0.55940 D13 -0.51666 0.00006 -0.00088 0.00376 0.00288 -0.51377 D14 1.34789 0.00067 -0.00088 0.00460 0.00372 1.35161 D15 -2.69331 -0.00049 -0.00090 0.00481 0.00391 -2.68940 D16 -1.36040 -0.00044 -0.00257 0.00959 0.00702 -1.35339 D17 3.01107 -0.00033 -0.00228 0.00506 0.00278 3.01385 D18 0.79729 0.00047 -0.00235 0.00628 0.00393 0.80121 D19 2.45864 -0.00012 -0.00044 -0.02894 -0.02939 2.42926 D20 0.35352 0.00003 -0.00047 -0.02948 -0.02995 0.32356 D21 -1.73335 -0.00044 -0.00054 -0.03049 -0.03104 -1.76438 D22 -2.40126 -0.00005 0.00036 -0.00093 -0.00057 -2.40183 D23 -0.44582 -0.00009 0.00037 -0.00062 -0.00025 -0.44607 D24 1.73697 0.00025 0.00046 0.00059 0.00105 1.73803 D25 -2.57129 -0.00021 -0.00101 -0.00977 -0.01078 -2.58207 D26 1.73509 -0.00010 -0.00098 -0.00906 -0.01003 1.72505 D27 -0.42220 -0.00027 -0.00107 -0.00977 -0.01084 -0.43304 D28 -2.30936 0.00065 0.00014 -0.00113 -0.00099 -2.31035 D29 -0.07829 0.00008 0.00012 -0.00230 -0.00217 -0.08046 D30 1.96254 0.00020 0.00013 -0.00217 -0.00204 1.96050 D31 2.47975 0.00056 -0.00003 0.00368 0.00365 2.48340 D32 0.36266 -0.00001 -0.00011 0.00163 0.00151 0.36418 D33 -1.69245 0.00030 -0.00004 0.00327 0.00324 -1.68922 D34 1.17660 -0.00018 0.00008 0.00114 0.00122 1.17782 D35 -0.96746 0.00029 0.00008 0.00227 0.00235 -0.96511 D36 -3.03923 0.00005 0.00001 0.00102 0.00103 -3.03820 D37 -1.83861 -0.00020 -0.00024 -0.00233 -0.00257 -1.84118 D38 2.30051 0.00026 -0.00024 -0.00120 -0.00144 2.29907 D39 0.22874 0.00002 -0.00031 -0.00245 -0.00276 0.22599 D40 0.09873 0.00012 -0.00020 -0.00410 -0.00430 0.09444 D41 -3.05374 -0.00014 -0.00031 -0.00262 -0.00293 -3.05667 D42 3.11240 0.00021 0.00013 -0.00053 -0.00040 3.11200 D43 -0.04007 -0.00006 0.00002 0.00095 0.00097 -0.03910 D44 3.05686 -0.00000 0.00023 0.00222 0.00245 3.05932 D45 -0.09313 0.00004 0.00028 0.00322 0.00350 -0.08963 D46 0.04352 -0.00002 -0.00009 -0.00131 -0.00140 0.04212 D47 -3.10647 0.00002 -0.00004 -0.00030 -0.00035 -3.10682 D48 -3.13531 -0.00014 0.00001 0.00152 0.00153 -3.13378 D49 0.01711 0.00013 0.00012 0.00005 0.00016 0.01727 D50 -0.00732 -0.00012 -0.00003 0.00077 0.00074 -0.00658 D51 -3.13808 0.00014 0.00008 -0.00071 -0.00063 -3.13871 D52 -3.13967 -0.00005 -0.00005 -0.00119 -0.00124 -3.14091 D53 0.00506 -0.00010 -0.00017 -0.00069 -0.00086 0.00420 D54 0.01565 -0.00006 -0.00001 -0.00043 -0.00044 0.01521 D55 -3.12280 -0.00011 -0.00013 0.00007 -0.00006 -3.12286 D56 1.16782 0.00010 0.00028 0.03070 0.03099 1.19880 D57 -3.05908 0.00033 0.00039 0.03199 0.03238 -3.02670 D58 -0.93941 0.00010 0.00027 0.03032 0.03060 -0.90881 D59 -3.01279 -0.00004 0.00032 0.03091 0.03123 -2.98156 D60 -0.95651 0.00018 0.00042 0.03220 0.03262 -0.92388 D61 1.16317 -0.00004 0.00031 0.03053 0.03084 1.19400 D62 -0.90166 0.00014 0.00035 0.03203 0.03238 -0.86928 D63 1.15463 0.00037 0.00046 0.03332 0.03378 1.18841 D64 -3.00888 0.00014 0.00034 0.03165 0.03199 -2.97689 D65 1.79298 0.00000 -0.00003 0.00211 0.00208 1.79506 D66 -0.23303 -0.00010 -0.00007 0.00211 0.00203 -0.23100 D67 -2.35721 -0.00024 -0.00007 0.00109 0.00102 -2.35618 D68 -2.33565 0.00028 0.00004 0.00175 0.00179 -2.33386 D69 1.92152 0.00018 -0.00000 0.00174 0.00174 1.92326 D70 -0.20265 0.00004 -0.00000 0.00073 0.00073 -0.20192 D71 -0.28255 0.00028 0.00007 0.00303 0.00310 -0.27945 D72 -2.30856 0.00017 0.00003 0.00302 0.00305 -2.30551 D73 1.85045 0.00004 0.00003 0.00201 0.00204 1.85249 D74 -2.56003 -0.00022 0.00004 -0.00023 -0.00019 -2.56021 D75 -0.48751 0.00007 0.00006 -0.00001 0.00005 -0.48746 D76 1.57113 -0.00015 0.00009 -0.00071 -0.00062 1.57050 D77 1.62978 -0.00012 -0.00005 -0.00037 -0.00042 1.62936 D78 -2.58088 0.00017 -0.00003 -0.00015 -0.00019 -2.58107 D79 -0.52225 -0.00005 -0.00000 -0.00085 -0.00086 -0.52311 D80 -0.49878 -0.00005 0.00003 0.00024 0.00026 -0.49852 D81 1.57374 0.00023 0.00005 0.00045 0.00050 1.57423 D82 -2.65082 0.00001 0.00008 -0.00025 -0.00017 -2.65099 D83 0.47642 0.00011 -0.00016 -0.00114 -0.00130 0.47512 D84 -1.56614 0.00011 -0.00006 -0.00045 -0.00051 -1.56665 D85 2.64628 0.00030 -0.00008 0.00011 0.00004 2.64632 D86 2.47031 -0.00005 -0.00011 -0.00202 -0.00213 2.46818 D87 0.42775 -0.00004 -0.00001 -0.00134 -0.00135 0.42640 D88 -1.64302 0.00014 -0.00003 -0.00077 -0.00080 -1.64382 D89 -1.69221 -0.00012 -0.00022 -0.00200 -0.00221 -1.69442 D90 2.54842 -0.00012 -0.00011 -0.00131 -0.00143 2.54699 D91 0.47765 0.00007 -0.00013 -0.00074 -0.00088 0.47677 D92 3.14002 -0.00005 -0.00005 0.00091 0.00087 3.14089 D93 -0.00560 -0.00008 -0.00007 0.00013 0.00006 -0.00554 D94 -0.00496 0.00001 0.00008 0.00037 0.00045 -0.00451 D95 3.13260 -0.00003 0.00006 -0.00041 -0.00035 3.13225 D96 -0.01876 0.00004 0.00003 0.00057 0.00060 -0.01815 D97 3.12699 0.00007 0.00005 0.00138 0.00143 3.12843 D98 3.13183 -0.00000 -0.00002 -0.00050 -0.00052 3.13131 D99 -0.00561 0.00003 0.00001 0.00031 0.00031 -0.00530 Item Value Threshold Converged? Maximum Force 0.002575 0.002500 NO RMS Force 0.000546 0.001667 YES Maximum Displacement 0.351048 0.010000 NO RMS Displacement 0.069823 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.892377 0.000000 3 O 1.671678 1.628049 0.000000 4 O 1.591746 4.037016 2.499805 0.000000 5 O 1.594635 3.170543 2.546880 2.489992 0.000000 6 O 3.663357 1.589465 2.570799 4.921997 4.301344 7 O 4.094682 1.601570 2.514564 4.834516 4.355652 8 O 6.808927 8.562486 7.008690 5.462879 7.950271 9 O 5.380276 7.373221 5.846441 4.420307 6.755554 10 O 4.497174 6.579788 4.997725 2.916945 5.220624 11 O 1.476602 3.546374 2.617391 2.615160 2.656732 12 O 3.183408 1.483256 2.585961 4.476462 2.733060 13 O 6.110428 8.782918 7.210429 4.749516 6.645395 14 O 9.477213 11.831818 10.422752 8.076404 9.398435 15 N 6.630542 8.855765 7.296508 5.054634 7.118899 16 N 7.628873 10.147768 8.646192 6.202704 7.805710 17 C 2.647453 5.266200 3.689407 1.448823 3.683426 18 C 5.869357 7.924609 6.338103 4.302948 6.621416 19 C 3.813096 6.001042 4.373874 2.419668 4.898329 20 C 6.216779 8.346141 6.729978 4.788342 7.231531 21 C 5.043107 7.325626 5.713593 3.793132 6.194567 22 C 6.638048 9.151555 7.592542 5.160840 7.040760 23 C 8.541100 10.873628 9.420336 7.078806 8.595890 24 C 7.559067 9.569932 8.083901 5.981736 7.885840 25 C 8.443213 10.525100 9.081544 6.908575 8.579967 26 H 2.151625 2.660224 2.596193 3.321993 0.992581 27 H 3.709896 2.173950 2.596600 4.791324 4.666369 28 H 4.298953 2.165026 2.842718 4.856832 4.304729 29 H 6.643065 8.337629 6.813566 5.447037 7.920751 30 H 5.961245 8.063480 6.565717 5.095448 7.327254 31 H 7.876660 10.519048 9.040937 6.557292 7.992514 32 H 2.684686 5.258900 3.767065 2.088204 3.958900 33 H 3.206554 5.995337 4.487790 2.067042 3.863818 34 H 6.436865 8.179959 6.652405 4.890936 7.183630 35 H 3.801346 5.526594 3.944372 2.612564 5.042137 36 H 7.055008 9.330216 7.705370 5.636719 8.012761 37 H 5.190021 7.733047 6.138159 4.019991 6.227313 38 H 7.722669 9.469171 8.024221 6.151521 8.109100 39 H 9.260196 11.184652 9.797508 7.738522 9.320366 6 7 8 9 10 6 O 0.000000 7 O 2.489071 0.000000 8 O 8.991636 8.695192 0.000000 9 O 7.498127 7.905598 2.629738 0.000000 10 O 7.439888 6.903059 3.195015 3.551420 0.000000 11 O 3.708249 4.936326 7.147939 5.230381 5.269461 12 O 2.588717 2.636929 9.532186 8.308303 7.194681 13 O 9.522255 9.465036 4.343779 4.280514 3.034778 14 O 12.957339 12.240177 7.499417 8.543941 6.079037 15 N 9.771171 9.156394 3.590274 4.786527 2.353908 16 N 11.121772 10.674097 5.647065 6.338755 4.190942 17 C 5.890197 6.091724 4.568756 3.261174 2.410978 18 C 8.717410 8.159324 2.383044 3.617260 1.415059 19 C 6.605504 6.499343 3.104431 2.417173 1.433012 20 C 8.882987 8.683013 1.418316 2.463098 2.394482 21 C 7.734442 7.878949 2.426754 1.428759 2.377389 22 C 10.030124 9.672956 4.395102 4.976870 2.983184 23 C 11.958690 11.248361 6.310906 7.408721 4.912506 24 C 10.605952 9.703007 4.419442 6.018399 3.310588 25 C 11.636913 10.702778 5.684356 7.186532 4.459339 26 H 3.812964 3.912410 8.743948 7.509270 6.093528 27 H 0.972364 2.839880 8.354545 6.818945 7.103915 28 H 3.367997 0.972712 8.760562 8.199792 6.766748 29 H 8.600798 8.529728 0.977170 1.973150 3.630859 30 H 8.092237 8.699347 3.205999 0.969368 4.299634 31 H 11.456885 11.171229 6.344168 6.728681 4.866799 32 H 5.596485 6.232214 4.908388 3.015766 3.352085 33 H 6.712393 6.893402 4.983267 3.840046 2.590811 34 H 8.998976 8.201796 2.329651 4.177820 2.067219 35 H 6.033884 5.851857 3.082782 2.452959 2.078338 36 H 9.852674 9.732828 2.081502 3.056741 3.240983 37 H 8.142916 8.457518 3.317514 2.090844 2.892423 38 H 10.505504 9.428110 4.232064 6.134344 3.433212 39 H 12.356516 11.249321 6.437431 8.126698 5.314031 11 12 13 14 15 11 O 0.000000 12 O 3.855203 0.000000 13 O 6.417339 9.128127 0.000000 14 O 10.207592 11.902855 4.570883 0.000000 15 N 7.325868 9.337800 2.306361 4.061887 0.000000 16 N 8.209846 10.345129 2.284821 2.287522 2.334450 17 C 3.009124 5.776353 3.638129 7.535027 4.342989 18 C 6.524418 8.595588 2.799434 5.529803 1.471189 19 C 4.272758 6.739855 3.376129 7.201418 3.472288 20 C 6.547865 9.136830 2.929357 6.426348 2.564657 21 C 5.157034 8.091740 2.943309 7.163152 3.458361 22 C 7.168211 9.489948 1.223871 3.592533 1.398065 23 C 9.280171 11.049911 3.619946 1.218619 2.846337 24 C 8.413295 10.015256 3.548349 3.576926 1.383148 25 C 9.311335 10.828271 4.070608 2.396599 2.408775 26 H 3.027602 1.863489 7.632994 10.321124 8.051260 27 H 3.625816 3.397753 9.213674 12.829316 9.449622 28 H 5.358414 2.815503 9.382463 11.826657 8.920927 29 H 6.811126 9.375278 4.747606 8.292555 4.372472 30 H 5.617091 8.948649 4.413032 8.787509 5.253040 31 H 8.339028 10.625543 2.470971 2.484227 3.240417 32 H 2.481996 5.828269 4.217105 8.402353 5.206311 33 H 3.543627 6.286219 2.941502 6.757312 4.017819 34 H 7.198575 8.938052 3.842637 5.919725 2.052477 35 H 4.289114 6.466323 4.435773 8.104695 4.234668 36 H 7.294607 10.059550 2.701910 6.041084 2.642445 37 H 5.157601 8.346804 2.328316 6.833916 3.580254 38 H 8.653258 10.016930 4.384768 4.508785 2.082412 39 H 10.210150 11.473304 5.152245 2.705167 3.389802 16 17 18 19 20 16 N 0.000000 17 C 5.444947 0.000000 18 C 3.695922 3.573598 0.000000 19 C 5.113266 1.513414 2.348360 0.000000 20 C 4.406895 3.720594 1.542937 2.413879 0.000000 21 C 4.955225 2.529872 2.431622 1.536860 1.547194 22 C 1.379816 4.276511 2.476185 3.796007 3.094174 23 C 1.414277 6.502912 4.313992 6.055533 5.251462 24 C 2.675346 5.498925 2.467243 4.613210 3.694981 25 C 2.386341 6.456282 3.731914 5.758356 4.869953 26 H 8.778120 4.565331 7.505237 5.736422 8.107598 27 H 10.914163 5.592549 8.305364 6.165234 8.341503 28 H 10.400242 6.197679 8.019305 6.564827 8.706408 29 H 6.324462 4.500402 3.106241 3.135162 1.922112 30 H 6.552987 3.822507 4.251737 3.198269 2.938871 31 H 1.014401 5.741431 4.494745 5.618839 5.027971 32 H 6.234793 1.093988 4.363942 2.148053 4.161613 33 H 4.679210 1.093576 3.619157 2.148586 3.883378 34 H 4.385783 4.373094 1.094474 3.036413 2.140469 35 H 6.090356 2.152014 2.912017 1.098245 2.896397 36 H 4.055315 4.456733 2.203985 3.336286 1.095998 37 H 4.555623 2.602694 2.960452 2.181848 2.178346 38 H 3.757369 5.799714 2.578988 4.750028 3.843555 39 H 3.377340 7.398790 4.592297 6.667365 5.770564 21 22 23 24 25 21 C 0.000000 22 C 3.585290 0.000000 23 C 6.029953 2.519063 0.000000 24 C 4.752146 2.417504 2.430375 0.000000 25 C 5.864554 2.846837 1.456024 1.349402 0.000000 26 H 7.053266 8.019335 9.532171 8.776975 9.477468 27 H 7.193197 9.750925 11.783517 10.329581 11.426506 28 H 8.019567 9.479725 10.871326 9.349615 10.287079 29 H 2.315898 5.015617 7.110063 5.315651 6.574639 30 H 1.963551 5.245477 7.705083 6.534573 7.622198 31 H 5.377696 2.029374 2.072850 3.689598 3.307327 32 H 2.718058 5.042925 7.386666 6.437921 7.408382 33 H 2.839886 3.646319 5.808514 5.190450 5.971835 34 H 3.234031 3.337016 4.712037 2.460832 3.809896 35 H 2.159817 4.772320 6.931356 5.231249 6.465197 36 H 2.212651 2.879678 4.939196 3.746348 4.735080 37 H 1.090715 3.271614 5.789052 4.956388 5.891571 38 H 5.002130 3.358808 3.432673 1.084724 2.130796 39 H 6.839219 3.928473 2.188313 2.125872 1.081685 26 27 28 29 30 26 H 0.000000 27 H 4.360257 0.000000 28 H 3.893057 3.754900 0.000000 29 H 8.674764 7.897748 8.703127 0.000000 30 H 8.091008 7.404941 9.033162 2.526843 0.000000 31 H 8.969551 11.276717 10.927356 6.935368 6.829042 32 H 4.741536 5.219261 6.498350 4.626125 3.417680 33 H 4.826633 6.506110 6.916452 5.038962 4.243220 34 H 8.005905 8.565623 8.012164 3.188071 4.890490 35 H 5.755224 5.505452 5.983468 2.958656 3.379926 36 H 8.925912 9.314595 9.751119 2.557167 3.217347 37 H 7.131816 7.663112 8.597346 3.240634 2.176056 38 H 8.943736 10.201107 9.051361 5.168194 6.750093 39 H 10.179060 12.169304 10.766392 7.367180 8.597639 31 32 33 34 35 31 H 0.000000 32 H 6.435369 0.000000 33 H 4.852149 1.790158 0.000000 34 H 5.283527 5.166508 4.559824 0.000000 35 H 6.658894 2.540188 3.054583 3.264445 0.000000 36 H 4.589943 4.836825 4.410902 2.813723 3.939930 37 H 4.788700 2.689849 2.536981 3.935199 3.034481 38 H 4.771080 6.742942 5.680445 2.099439 5.154725 39 H 4.221098 8.381081 6.953578 4.470684 7.292126 36 37 38 39 36 H 0.000000 37 H 2.391854 0.000000 38 H 4.074151 5.419147 0.000000 39 H 5.659021 6.931833 2.487388 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.754699 -0.501456 -0.914741 2 15 0 -5.168626 -0.540912 0.678132 3 8 0 -3.619291 -0.092673 0.456348 4 8 0 -1.270644 -0.360813 -0.356661 5 8 0 -2.955447 -2.081647 -0.989298 6 8 0 -6.055865 0.670583 0.157089 7 8 0 -5.330206 -0.431234 2.267751 8 8 0 2.482733 3.255158 1.280398 9 8 0 0.824146 3.512284 -0.744076 10 8 0 1.354556 0.319398 0.717679 11 8 0 -3.113718 0.337756 -2.075422 12 8 0 -5.472831 -1.849315 0.049170 13 8 0 3.283468 0.119181 -1.616650 14 8 0 6.373250 -2.966776 -0.266431 15 7 0 3.674664 -0.071965 0.648241 16 7 0 4.820301 -1.406058 -0.887131 17 6 0 -0.291902 0.462131 -1.037774 18 6 0 2.618785 0.893781 0.990076 19 6 0 0.523886 1.226488 -0.017643 20 6 0 2.681976 2.264710 0.284940 21 6 0 1.471414 2.240253 -0.678258 22 6 0 3.879039 -0.416337 -0.691245 23 6 0 5.573876 -2.113864 0.077915 24 6 0 4.348978 -0.732991 1.658907 25 6 0 5.264825 -1.699305 1.439030 26 1 0 -3.910545 -2.315225 -0.853483 27 1 0 -5.627824 1.539275 0.244526 28 1 0 -4.927938 -1.186247 2.730679 29 1 0 1.879696 3.908625 0.875198 30 1 0 1.134676 3.972936 -1.538460 31 1 0 4.978899 -1.662409 -1.855708 32 1 0 -0.801732 1.161783 -1.706632 33 1 0 0.359123 -0.198055 -1.617627 34 1 0 2.729501 1.075075 2.063737 35 1 0 -0.143476 1.759322 0.672907 36 1 0 3.632743 2.416860 -0.238610 37 1 0 1.784490 1.900098 -1.666154 38 1 0 4.089675 -0.408474 2.660943 39 1 0 5.781356 -2.186298 2.255165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3472454 0.0774269 0.0713758 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2763.3428454030 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45149088 A.U. after 12 cycles Convg = 0.6480D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002426160 RMS 0.000436176 Step number 38 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00186 0.00203 0.00216 0.00339 0.00414 Eigenvalues --- 0.00544 0.01145 0.01256 0.01477 0.02192 Eigenvalues --- 0.02468 0.02600 0.02642 0.02665 0.02771 Eigenvalues --- 0.02830 0.02897 0.03307 0.03421 0.03608 Eigenvalues --- 0.04206 0.04636 0.05046 0.05279 0.05397 Eigenvalues --- 0.05462 0.05512 0.05652 0.05765 0.05878 Eigenvalues --- 0.05998 0.06574 0.06673 0.07636 0.07902 Eigenvalues --- 0.08692 0.10827 0.11733 0.13412 0.13982 Eigenvalues --- 0.14776 0.14903 0.15225 0.15322 0.15887 Eigenvalues --- 0.15942 0.15988 0.16002 0.16019 0.16216 Eigenvalues --- 0.16323 0.16584 0.17057 0.17891 0.18417 Eigenvalues --- 0.18878 0.19883 0.20573 0.21235 0.21718 Eigenvalues --- 0.22224 0.22450 0.22512 0.22923 0.23652 Eigenvalues --- 0.24166 0.24616 0.25022 0.25565 0.26486 Eigenvalues --- 0.28144 0.28604 0.30719 0.33646 0.33847 Eigenvalues --- 0.34272 0.34319 0.34416 0.34859 0.36851 Eigenvalues --- 0.37649 0.39092 0.41560 0.44105 0.45748 Eigenvalues --- 0.48541 0.49306 0.50242 0.51169 0.51778 Eigenvalues --- 0.52204 0.53608 0.54789 0.57186 0.60994 Eigenvalues --- 0.61188 0.62615 0.65801 0.71195 0.77115 Eigenvalues --- 0.77154 0.78718 0.85786 0.92224 0.93879 Eigenvalues --- 0.95199 0.98009 0.99135 1.00049 1.02402 Eigenvalues --- 1.154031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15161 -0.54403 -0.00056 0.39298 Cosine: 0.897 > 0.500 Length: 1.467 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.05208343 RMS(Int)= 0.00065637 Iteration 2 RMS(Cart)= 0.00149008 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15901 0.00034 -0.00097 0.00108 0.00011 3.15912 R2 3.00796 -0.00041 0.00175 -0.00014 0.00161 3.00958 R3 3.01342 -0.00168 -0.00200 -0.00088 -0.00288 3.01054 R4 2.79037 -0.00104 -0.00088 -0.00057 -0.00145 2.78892 R5 3.07657 -0.00179 -0.00253 -0.00378 -0.00631 3.07026 R6 3.00365 0.00243 0.00194 0.00152 0.00347 3.00712 R7 3.02653 0.00145 0.00076 0.00174 0.00250 3.02902 R8 2.80295 -0.00076 -0.00007 -0.00030 -0.00038 2.80257 R9 2.73788 0.00006 0.00016 -0.00059 -0.00043 2.73745 R10 1.87571 -0.00187 -0.00024 -0.00117 -0.00141 1.87430 R11 1.83750 -0.00055 -0.00006 -0.00051 -0.00056 1.83694 R12 1.83816 -0.00016 0.00002 -0.00013 -0.00011 1.83805 R13 2.68023 -0.00166 -0.00138 -0.00229 -0.00367 2.67656 R14 1.84658 -0.00016 -0.00012 -0.00002 -0.00014 1.84644 R15 2.69996 0.00012 -0.00054 0.00036 -0.00018 2.69978 R16 1.83184 -0.00028 -0.00018 0.00016 -0.00002 1.83182 R17 2.67407 0.00002 0.00030 0.00052 0.00082 2.67489 R18 2.70800 -0.00099 -0.00123 -0.00191 -0.00314 2.70486 R19 2.31278 -0.00053 -0.00059 -0.00001 -0.00060 2.31218 R20 2.30286 -0.00021 -0.00008 0.00004 -0.00003 2.30282 R21 2.78014 -0.00033 -0.00113 -0.00052 -0.00165 2.77850 R22 2.64196 0.00069 0.00148 0.00015 0.00163 2.64359 R23 2.61377 0.00002 0.00010 -0.00000 0.00010 2.61387 R24 2.60747 -0.00053 -0.00027 -0.00046 -0.00073 2.60674 R25 2.67260 -0.00011 0.00001 -0.00021 -0.00020 2.67240 R26 1.91694 -0.00013 -0.00003 -0.00012 -0.00016 1.91678 R27 2.85994 0.00018 -0.00048 0.00087 0.00039 2.86033 R28 2.06734 -0.00009 -0.00006 -0.00015 -0.00021 2.06713 R29 2.06656 -0.00017 0.00018 -0.00024 -0.00006 2.06650 R30 2.91573 0.00059 0.00100 0.00236 0.00337 2.91909 R31 2.06826 -0.00007 0.00006 -0.00027 -0.00021 2.06805 R32 2.90425 0.00043 0.00027 0.00008 0.00035 2.90459 R33 2.07538 0.00017 0.00037 0.00048 0.00085 2.07623 R34 2.92377 0.00058 0.00011 0.00164 0.00174 2.92552 R35 2.07114 0.00045 0.00036 0.00047 0.00084 2.07198 R36 2.06115 -0.00025 0.00002 -0.00053 -0.00051 2.06065 R37 2.75149 -0.00051 -0.00036 -0.00075 -0.00111 2.75038 R38 2.55000 -0.00007 -0.00008 0.00005 -0.00003 2.54997 R39 2.04983 -0.00016 -0.00007 -0.00018 -0.00024 2.04959 R40 2.04409 -0.00006 -0.00002 -0.00005 -0.00008 2.04401 A1 1.74471 -0.00002 -0.00483 0.00140 -0.00342 1.74129 A2 1.78806 0.00155 0.00463 0.00218 0.00679 1.79485 A3 1.96057 -0.00101 0.00091 -0.00475 -0.00382 1.95675 A4 1.79397 -0.00089 0.00518 -0.00368 0.00149 1.79546 A5 2.03988 0.00044 -0.00223 0.00195 -0.00029 2.03959 A6 2.08959 0.00007 -0.00315 0.00283 -0.00031 2.08927 A7 1.85116 -0.00040 -0.00338 0.00173 -0.00165 1.84950 A8 1.78479 0.00051 0.00402 0.00087 0.00489 1.78968 A9 1.96089 0.00074 0.00136 0.00146 0.00282 1.96371 A10 1.78938 -0.00006 -0.00092 -0.00100 -0.00193 1.78745 A11 2.00299 -0.00007 0.00085 -0.00169 -0.00084 2.00215 A12 2.04946 -0.00071 -0.00200 -0.00104 -0.00304 2.04642 A13 2.13720 0.00039 0.01454 -0.00090 0.01364 2.15083 A14 2.11204 -0.00048 -0.00314 0.00056 -0.00258 2.10945 A15 1.92616 0.00017 0.00864 0.00010 0.00874 1.93490 A16 1.98858 -0.00021 -0.00211 0.00037 -0.00174 1.98684 A17 1.95788 -0.00013 -0.00012 0.00009 -0.00003 1.95785 A18 1.83656 0.00015 0.00015 0.00022 0.00037 1.83694 A19 1.89200 0.00007 0.00060 -0.00119 -0.00059 1.89141 A20 1.93876 0.00072 -0.00056 0.00118 0.00065 1.93942 A21 2.08200 -0.00022 -0.00035 0.00017 -0.00017 2.08183 A22 2.08729 0.00039 0.00014 0.00085 0.00100 2.08829 A23 2.10725 -0.00017 -0.00029 -0.00011 -0.00039 2.10686 A24 2.24668 0.00007 0.00030 0.00002 0.00031 2.24700 A25 2.00807 0.00002 -0.00002 0.00012 0.00010 2.00817 A26 2.02835 -0.00008 -0.00027 -0.00014 -0.00041 2.02794 A27 1.91148 -0.00004 -0.00274 0.00048 -0.00226 1.90922 A28 1.91332 0.00006 -0.00038 0.00109 0.00072 1.91404 A29 1.88444 0.00002 0.00276 -0.00151 0.00124 1.88569 A30 1.91805 0.00000 -0.00083 0.00028 -0.00055 1.91750 A31 1.91921 -0.00022 0.00026 -0.00200 -0.00175 1.91747 A32 1.91701 0.00018 0.00096 0.00165 0.00261 1.91962 A33 1.90712 0.00065 0.00007 0.00122 0.00129 1.90841 A34 1.88522 -0.00044 -0.00072 -0.00105 -0.00176 1.88347 A35 1.92458 -0.00011 0.00014 -0.00096 -0.00083 1.92375 A36 2.03496 -0.00040 -0.00059 -0.00024 -0.00083 2.03413 A37 1.83803 -0.00001 0.00077 0.00026 0.00103 1.83906 A38 1.87234 0.00032 0.00040 0.00073 0.00113 1.87347 A39 1.91627 -0.00015 0.00014 -0.00014 -0.00001 1.91627 A40 1.85535 -0.00008 -0.00097 0.00034 -0.00062 1.85473 A41 1.91422 0.00020 0.00146 0.00113 0.00259 1.91681 A42 1.95600 0.00048 0.00171 0.00178 0.00348 1.95947 A43 1.91911 -0.00028 -0.00128 -0.00206 -0.00333 1.91578 A44 1.90169 -0.00016 -0.00101 -0.00096 -0.00197 1.89972 A45 1.86917 -0.00005 -0.00040 0.00245 0.00205 1.87122 A46 1.91566 0.00015 -0.00011 0.00084 0.00074 1.91639 A47 1.93927 -0.00004 0.00052 -0.00048 0.00004 1.93931 A48 1.81153 -0.00010 0.00001 -0.00068 -0.00067 1.81087 A49 1.95755 -0.00010 -0.00048 -0.00231 -0.00279 1.95476 A50 1.96444 0.00014 0.00039 0.00031 0.00069 1.96513 A51 1.90474 -0.00004 0.00067 -0.00191 -0.00124 1.90350 A52 1.94880 0.00027 0.00032 0.00255 0.00286 1.95166 A53 1.94547 -0.00006 0.00114 -0.00074 0.00040 1.94586 A54 1.79796 -0.00011 -0.00117 -0.00031 -0.00146 1.79650 A55 1.93968 -0.00005 -0.00096 -0.00042 -0.00138 1.93830 A56 1.92219 -0.00002 -0.00019 0.00085 0.00066 1.92285 A57 2.14782 0.00003 -0.00006 0.00010 0.00004 2.14786 A58 2.13942 0.00002 0.00040 -0.00020 0.00021 2.13963 A59 1.99591 -0.00005 -0.00035 0.00007 -0.00029 1.99562 A60 2.10248 -0.00014 -0.00017 -0.00012 -0.00029 2.10219 A61 2.21763 0.00001 0.00009 0.00005 0.00014 2.21777 A62 1.96307 0.00012 0.00008 0.00007 0.00015 1.96322 A63 2.15803 -0.00008 0.00013 -0.00018 -0.00005 2.15798 A64 1.99927 -0.00008 -0.00026 -0.00033 -0.00060 1.99867 A65 2.12587 0.00016 0.00013 0.00052 0.00065 2.12652 A66 2.09471 0.00011 0.00008 0.00020 0.00028 2.09499 A67 2.06664 -0.00007 -0.00007 -0.00000 -0.00007 2.06658 A68 2.12182 -0.00005 -0.00002 -0.00020 -0.00022 2.12160 D1 -2.75887 0.00022 0.05830 -0.00097 0.05733 -2.70154 D2 -0.91582 -0.00035 0.06349 -0.00392 0.05959 -0.85623 D3 1.34898 0.00022 0.06350 -0.00180 0.06166 1.41064 D4 -2.21495 0.00083 -0.04820 0.00017 -0.04799 -2.26294 D5 2.22996 -0.00058 -0.05290 -0.00162 -0.05454 2.17542 D6 -0.09548 -0.00021 -0.05151 -0.00370 -0.05523 -0.15071 D7 0.81583 -0.00038 -0.04742 -0.00712 -0.05451 0.76131 D8 2.62056 -0.00021 -0.04972 -0.00604 -0.05578 2.56478 D9 -1.36650 -0.00041 -0.05044 -0.00455 -0.05500 -1.42151 D10 -1.64206 -0.00015 -0.04280 0.01276 -0.03003 -1.67209 D11 2.77243 -0.00015 -0.04217 0.01298 -0.02920 2.74323 D12 0.55940 -0.00005 -0.04328 0.01283 -0.03044 0.52896 D13 -0.51377 0.00018 0.00260 0.00365 0.00625 -0.50752 D14 1.35161 0.00059 0.00557 0.00478 0.01034 1.36195 D15 -2.68940 -0.00042 0.00286 0.00158 0.00444 -2.68496 D16 -1.35339 -0.00052 0.00623 0.00035 0.00658 -1.34680 D17 3.01385 -0.00023 0.00888 -0.00146 0.00742 3.02127 D18 0.80121 0.00038 0.00983 0.00225 0.01209 0.81330 D19 2.42926 -0.00014 0.04589 -0.02441 0.02147 2.45073 D20 0.32356 -0.00015 0.04884 -0.02573 0.02311 0.34668 D21 -1.76438 -0.00041 0.04625 -0.02745 0.01880 -1.74558 D22 -2.40183 0.00003 -0.00249 0.01450 0.01201 -2.38982 D23 -0.44607 -0.00004 -0.00274 0.01537 0.01263 -0.43343 D24 1.73803 0.00022 -0.00195 0.01604 0.01409 1.75211 D25 -2.58207 -0.00010 -0.00462 -0.01892 -0.02354 -2.60561 D26 1.72505 -0.00010 -0.00378 -0.01883 -0.02262 1.70244 D27 -0.43304 -0.00023 -0.00461 -0.02128 -0.02589 -0.45893 D28 -2.31035 0.00042 -0.00831 0.00181 -0.00650 -2.31685 D29 -0.08046 0.00005 -0.00951 0.00161 -0.00789 -0.08835 D30 1.96050 0.00013 -0.00936 0.00135 -0.00801 1.95249 D31 2.48340 0.00044 0.01203 0.00185 0.01389 2.49729 D32 0.36418 0.00000 0.01048 -0.00041 0.01008 0.37426 D33 -1.68922 0.00013 0.01146 -0.00006 0.01141 -1.67781 D34 1.17782 -0.00017 -0.00178 0.00004 -0.00173 1.17609 D35 -0.96511 0.00018 -0.00044 0.00063 0.00019 -0.96492 D36 -3.03820 0.00002 -0.00115 -0.00034 -0.00149 -3.03969 D37 -1.84118 -0.00017 0.00245 -0.00820 -0.00575 -1.84693 D38 2.29907 0.00018 0.00379 -0.00762 -0.00383 2.29524 D39 0.22599 0.00001 0.00307 -0.00858 -0.00551 0.22048 D40 0.09444 0.00017 0.00358 -0.00377 -0.00019 0.09425 D41 -3.05667 -0.00013 0.00312 -0.00729 -0.00416 -3.06083 D42 3.11200 0.00021 -0.00066 0.00464 0.00397 3.11598 D43 -0.03910 -0.00009 -0.00112 0.00112 -0.00000 -0.03910 D44 3.05932 0.00002 -0.00313 0.00637 0.00324 3.06255 D45 -0.08963 0.00002 -0.00367 0.00710 0.00344 -0.08619 D46 0.04212 0.00002 0.00116 -0.00202 -0.00086 0.04127 D47 -3.10682 0.00002 0.00063 -0.00129 -0.00066 -3.10748 D48 -3.13378 -0.00016 0.00009 -0.00229 -0.00220 -3.13597 D49 0.01727 0.00014 0.00055 0.00121 0.00176 0.01903 D50 -0.00658 -0.00015 0.00083 -0.00253 -0.00170 -0.00828 D51 -3.13871 0.00016 0.00129 0.00097 0.00226 -3.13645 D52 -3.14091 -0.00003 -0.00020 -0.00157 -0.00178 3.14050 D53 0.00420 -0.00010 0.00007 -0.00246 -0.00239 0.00182 D54 0.01521 -0.00004 -0.00095 -0.00133 -0.00228 0.01293 D55 -3.12286 -0.00011 -0.00068 -0.00221 -0.00289 -3.12575 D56 1.19880 -0.00013 0.00899 -0.01386 -0.00487 1.19394 D57 -3.02670 -0.00003 0.00894 -0.01242 -0.00347 -3.03017 D58 -0.90881 -0.00011 0.00791 -0.01387 -0.00596 -0.91477 D59 -2.98156 -0.00008 0.00630 -0.01204 -0.00575 -2.98731 D60 -0.92388 0.00002 0.00625 -0.01060 -0.00435 -0.92823 D61 1.19400 -0.00006 0.00522 -0.01205 -0.00684 1.18717 D62 -0.86928 0.00001 0.00713 -0.01110 -0.00398 -0.87325 D63 1.18841 0.00010 0.00708 -0.00966 -0.00258 1.18583 D64 -2.97689 0.00003 0.00605 -0.01111 -0.00507 -2.98196 D65 1.79506 0.00000 0.00428 -0.00023 0.00405 1.79911 D66 -0.23100 -0.00010 0.00456 -0.00190 0.00266 -0.22834 D67 -2.35618 -0.00014 0.00435 -0.00060 0.00374 -2.35244 D68 -2.33386 0.00022 0.00336 0.00036 0.00373 -2.33013 D69 1.92326 0.00012 0.00365 -0.00131 0.00234 1.92560 D70 -0.20192 0.00007 0.00344 -0.00001 0.00343 -0.19850 D71 -0.27945 0.00019 0.00428 0.00107 0.00535 -0.27409 D72 -2.30551 0.00009 0.00457 -0.00060 0.00396 -2.30154 D73 1.85249 0.00004 0.00435 0.00070 0.00505 1.85754 D74 -2.56021 -0.00020 -0.00698 -0.00264 -0.00962 -2.56983 D75 -0.48746 0.00004 -0.00693 -0.00073 -0.00766 -0.49511 D76 1.57050 -0.00007 -0.00824 -0.00010 -0.00835 1.56216 D77 1.62936 -0.00024 -0.00751 -0.00370 -0.01121 1.61815 D78 -2.58107 -0.00000 -0.00745 -0.00179 -0.00925 -2.59032 D79 -0.52311 -0.00011 -0.00877 -0.00117 -0.00994 -0.53305 D80 -0.49852 -0.00009 -0.00632 -0.00161 -0.00792 -0.50644 D81 1.57423 0.00015 -0.00626 0.00030 -0.00596 1.56828 D82 -2.65099 0.00004 -0.00757 0.00093 -0.00665 -2.65764 D83 0.47512 0.00007 0.00212 -0.00266 -0.00055 0.47458 D84 -1.56665 0.00005 0.00184 -0.00143 0.00041 -1.56624 D85 2.64632 0.00017 0.00368 -0.00117 0.00251 2.64883 D86 2.46818 0.00003 0.00161 0.00017 0.00178 2.46996 D87 0.42640 0.00001 0.00134 0.00140 0.00274 0.42915 D88 -1.64382 0.00013 0.00317 0.00166 0.00484 -1.63898 D89 -1.69442 -0.00009 0.00125 -0.00289 -0.00165 -1.69607 D90 2.54699 -0.00011 0.00098 -0.00166 -0.00069 2.54630 D91 0.47677 0.00002 0.00281 -0.00140 0.00141 0.47818 D92 3.14089 -0.00007 0.00016 0.00049 0.00065 3.14154 D93 -0.00554 -0.00008 -0.00054 -0.00019 -0.00073 -0.00627 D94 -0.00451 0.00001 -0.00014 0.00145 0.00131 -0.00320 D95 3.13225 -0.00001 -0.00084 0.00077 -0.00008 3.13218 D96 -0.01815 0.00002 -0.00047 0.00059 0.00012 -0.01804 D97 3.12843 0.00003 0.00025 0.00129 0.00154 3.12997 D98 3.13131 0.00002 0.00010 -0.00019 -0.00009 3.13121 D99 -0.00530 0.00003 0.00083 0.00051 0.00134 -0.00396 Item Value Threshold Converged? Maximum Force 0.002426 0.002500 YES RMS Force 0.000436 0.001667 YES Maximum Displacement 0.227288 0.010000 NO RMS Displacement 0.052384 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.900261 0.000000 3 O 1.671736 1.624710 0.000000 4 O 1.592600 4.023927 2.496904 0.000000 5 O 1.593110 3.161781 2.552680 2.490946 0.000000 6 O 3.687977 1.591299 2.567971 4.941221 4.294980 7 O 4.096660 1.602891 2.517920 4.805068 4.353044 8 O 6.812572 8.602121 7.045650 5.456783 7.945664 9 O 5.387657 7.453160 5.902223 4.416829 6.743064 10 O 4.494134 6.567033 5.007081 2.910884 5.207995 11 O 1.475834 3.583833 2.613482 2.615020 2.654499 12 O 3.191983 1.483056 2.585395 4.457364 2.717555 13 O 6.125376 8.790312 7.234804 4.766536 6.620118 14 O 9.490091 11.781296 10.421453 8.094908 9.382429 15 N 6.633095 8.831069 7.302511 5.057772 7.101525 16 N 7.642373 10.120956 8.655067 6.220704 7.785272 17 C 2.646082 5.281016 3.706247 1.448595 3.659680 18 C 5.868937 7.916739 6.351024 4.298908 6.608187 19 C 3.818167 6.028263 4.405358 2.417721 4.890114 20 C 6.221814 8.374308 6.761897 4.786744 7.218103 21 C 5.051301 7.374073 5.755781 3.794021 6.178517 22 C 6.647784 9.136583 7.605287 5.173437 7.017881 23 C 8.551871 10.828637 9.420658 7.094402 8.580014 24 C 7.560929 9.526493 8.081677 5.985070 7.874973 25 C 8.448810 10.472854 9.077118 6.917657 8.569276 26 H 2.155720 2.639002 2.588525 3.313132 0.991837 27 H 3.730776 2.174269 2.591004 4.818044 4.660387 28 H 4.289679 2.166166 2.843833 4.803648 4.301762 29 H 6.639983 8.388332 6.850552 5.432529 7.908926 30 H 5.986010 8.166388 6.637944 5.106355 7.324142 31 H 7.895653 10.500104 9.054958 6.581134 7.970975 32 H 2.686555 5.303503 3.795945 2.088436 3.934811 33 H 3.197908 5.987859 4.490156 2.067731 3.818971 34 H 6.429227 8.159506 6.655935 4.878506 7.172915 35 H 3.811290 5.573298 3.989119 2.609810 5.052377 36 H 7.061776 9.359259 7.738009 5.637781 7.993625 37 H 5.198422 7.778001 6.176861 4.023527 6.199163 38 H 7.719720 9.420478 8.017607 6.148462 8.102279 39 H 9.264055 11.120872 9.787568 7.746034 9.312740 6 7 8 9 10 6 O 0.000000 7 O 2.489600 0.000000 8 O 9.087109 8.726261 0.000000 9 O 7.644725 7.986214 2.634221 0.000000 10 O 7.474429 6.868712 3.197781 3.551633 0.000000 11 O 3.769926 4.962197 7.136939 5.221323 5.264143 12 O 2.589421 2.635468 9.546607 8.358779 7.160245 13 O 9.598697 9.445522 4.341112 4.281241 3.034123 14 O 12.967211 12.143952 7.494107 8.544316 6.082451 15 N 9.803955 9.099571 3.588900 4.788951 2.354615 16 N 11.159437 10.609764 5.642457 6.339223 4.192981 17 C 5.954493 6.092486 4.568522 3.256784 2.409802 18 C 8.763074 8.127340 2.384779 3.620922 1.415493 19 C 6.683119 6.513525 3.102870 2.416181 1.431350 20 C 8.972887 8.695620 1.416374 2.466180 2.394772 21 C 7.847163 7.916858 2.426596 1.428661 2.375689 22 C 10.079615 9.626084 4.392702 4.978255 2.983524 23 C 11.973428 11.160541 6.306198 7.409576 4.915833 24 C 10.614439 9.621125 4.417721 6.021257 3.314626 25 C 11.638062 10.607220 5.680954 7.188470 4.463890 26 H 3.794010 3.894761 8.738244 7.513049 6.067579 27 H 0.972066 2.843744 8.472419 6.988249 7.159800 28 H 3.369217 0.972654 8.749857 8.237646 6.693158 29 H 8.710134 8.578215 0.977095 1.975448 3.626408 30 H 8.271223 8.800236 3.195580 0.969358 4.298827 31 H 11.505840 11.115158 6.338881 6.728671 4.869076 32 H 5.695551 6.266555 4.906802 3.009775 3.350743 33 H 6.759687 6.868839 4.985726 3.833182 2.590077 34 H 9.025286 8.156316 2.333439 4.181481 2.066929 35 H 6.121075 5.892318 3.076077 2.451869 2.079083 36 H 9.950548 9.744050 2.080180 3.061279 3.239257 37 H 8.259404 8.488804 3.317527 2.090827 2.885723 38 H 10.502334 9.341299 4.231577 6.137607 3.437313 39 H 12.342101 11.138644 6.434279 8.128891 5.319034 11 12 13 14 15 11 O 0.000000 12 O 3.904384 0.000000 13 O 6.451837 9.102682 0.000000 14 O 10.245487 11.819213 4.570076 0.000000 15 N 7.337508 9.285472 2.306886 4.061846 0.000000 16 N 8.246146 10.285371 2.284331 2.287226 2.334640 17 C 3.009565 5.771476 3.659347 7.556523 4.354018 18 C 6.523342 8.563147 2.799479 5.529121 1.470316 19 C 4.269005 6.744782 3.382594 7.207594 3.474186 20 C 6.548563 9.137164 2.928744 6.423825 2.564791 21 C 5.160333 8.111482 2.945202 7.164095 3.459776 22 C 7.195567 9.443264 1.223553 3.592032 1.398930 23 C 9.312084 10.973253 3.619450 1.218602 2.846320 24 C 8.423495 9.946194 3.548631 3.576621 1.383200 25 C 9.330828 10.748167 4.070273 2.396132 2.408773 26 H 3.052659 1.840106 7.606941 10.280730 8.017295 27 H 3.670889 3.396729 9.317289 12.871092 9.509638 28 H 5.371637 2.816989 9.312920 11.678877 8.816436 29 H 6.790280 9.400245 4.745763 8.288420 4.370159 30 H 5.633635 9.020907 4.411602 8.781084 5.248817 31 H 8.385890 10.571976 2.470676 2.483392 3.240731 32 H 2.482190 5.853401 4.243736 8.427735 5.219100 33 H 3.551122 6.254171 2.967120 6.785882 4.034721 34 H 7.185410 8.896798 3.843073 5.919966 2.052429 35 H 4.276418 6.494682 4.440719 8.108564 4.233226 36 H 7.303148 10.057396 2.696862 6.032692 2.639559 37 H 5.172813 8.360104 2.328352 6.833031 3.579797 38 H 8.652760 9.946488 4.384874 4.508572 2.081963 39 H 10.226886 11.383019 5.151871 2.704624 3.389701 16 17 18 19 20 16 N 0.000000 17 C 5.466535 0.000000 18 C 3.695288 3.577811 0.000000 19 C 5.119483 1.513621 2.347867 0.000000 20 C 4.404832 3.725160 1.544718 2.413340 0.000000 21 C 4.956414 2.533156 2.433113 1.537044 1.548116 22 C 1.379430 4.294526 2.476043 3.800943 3.093765 23 C 1.414173 6.522753 4.313344 6.061152 5.249288 24 C 2.675237 5.510322 2.467238 4.615933 3.694605 25 C 2.385887 6.471719 3.731710 5.762645 4.868450 26 H 8.742771 4.547975 7.479482 5.728121 8.093409 27 H 10.981581 5.672072 8.375372 6.261881 8.456137 28 H 10.284493 6.164506 7.943549 6.541278 8.673512 29 H 6.320968 4.491648 3.104347 3.126154 1.920626 30 H 6.548169 3.832163 4.248745 3.202391 2.931429 31 H 1.014318 5.766783 4.494347 5.626704 5.025594 32 H 6.260500 1.093878 4.368753 2.147754 4.167341 33 H 4.707625 1.093546 3.627190 2.147481 3.890367 34 H 4.385926 4.371122 1.094364 3.031952 2.142793 35 H 6.094383 2.150110 2.908255 1.098694 2.891433 36 H 4.047546 4.464176 2.203916 3.336423 1.096442 37 H 4.555018 2.608541 2.959527 2.180818 2.179439 38 H 3.757112 5.806208 2.578901 4.750656 3.843508 39 H 3.376841 7.413090 4.592164 6.671269 5.769153 21 22 23 24 25 21 C 0.000000 22 C 3.586939 0.000000 23 C 6.031058 2.518811 0.000000 24 C 4.753740 2.418030 2.430042 0.000000 25 C 5.865847 2.846803 1.455438 1.349384 0.000000 26 H 7.045627 7.986011 9.493212 8.740909 9.438913 27 H 7.329314 9.828741 11.829010 10.365812 11.457290 28 H 8.013351 9.382743 10.732568 9.220843 10.142941 29 H 2.312645 5.013636 7.106182 5.312861 6.571075 30 H 1.963062 5.242199 7.699042 6.529152 7.615800 31 H 5.379118 2.029028 2.072437 3.689433 3.306605 32 H 2.723579 5.064635 7.409694 6.450149 7.425343 33 H 2.841058 3.670174 5.835604 5.208677 5.994598 34 H 3.234563 3.337687 4.712244 2.461576 3.810615 35 H 2.158855 4.775005 6.934358 5.230283 6.466230 36 H 2.214300 2.874745 4.931419 3.742255 4.728669 37 H 1.090447 3.271207 5.788306 4.956002 5.890834 38 H 5.003325 3.359110 3.432356 1.084595 2.131050 39 H 6.840498 3.928395 2.187708 2.125695 1.081645 26 27 28 29 30 26 H 0.000000 27 H 4.340836 0.000000 28 H 3.878283 3.757034 0.000000 29 H 8.667781 8.028899 8.710305 0.000000 30 H 8.109793 7.607082 9.087259 2.517860 0.000000 31 H 8.937219 11.355442 10.819089 6.931763 6.824881 32 H 4.736114 5.331231 6.499035 4.616076 3.432536 33 H 4.788364 6.572145 6.854888 5.033216 4.248135 34 H 7.977357 8.614945 7.925811 3.186485 4.886074 35 H 5.764809 5.607614 5.991467 2.942847 3.383654 36 H 8.907948 9.439526 9.712893 2.561365 3.209549 37 H 7.116410 7.804380 8.581479 3.240594 2.180474 38 H 8.908664 10.223992 8.920876 5.165419 6.744277 39 H 10.138854 12.184891 10.608315 7.363628 8.590786 31 32 33 34 35 31 H 0.000000 32 H 6.466232 0.000000 33 H 4.883891 1.791682 0.000000 34 H 5.283734 5.164081 4.563397 0.000000 35 H 6.665153 2.534701 3.052785 3.254911 0.000000 36 H 4.581347 4.847749 4.420688 2.816261 3.936235 37 H 4.788510 2.703357 2.538571 3.934285 3.034047 38 H 4.770784 6.749182 5.693774 2.100009 5.151132 39 H 4.220240 8.396521 6.975414 4.471478 7.292616 36 37 38 39 36 H 0.000000 37 H 2.394440 0.000000 38 H 4.071543 5.418436 0.000000 39 H 5.652959 6.931084 2.487676 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.769049 -0.401016 -0.950820 2 15 0 -5.155875 -0.607047 0.683844 3 8 0 -3.638197 -0.080497 0.440781 4 8 0 -1.287909 -0.283630 -0.377394 5 8 0 -2.956336 -1.972786 -1.130997 6 8 0 -6.109402 0.592810 0.255636 7 8 0 -5.278148 -0.590848 2.281982 8 8 0 2.520148 3.215731 1.363196 9 8 0 0.877287 3.555116 -0.667801 10 8 0 1.346149 0.314384 0.707670 11 8 0 -3.131068 0.509889 -2.054124 12 8 0 -5.428351 -1.891802 -0.005079 13 8 0 3.295542 0.150658 -1.611589 14 8 0 6.333417 -3.011273 -0.323528 15 7 0 3.661222 -0.111567 0.650984 16 7 0 4.805784 -1.414076 -0.912343 17 6 0 -0.297761 0.540561 -1.039772 18 6 0 2.617045 0.859186 1.010378 19 6 0 0.535583 1.258364 0.000106 20 6 0 2.708684 2.249969 0.344435 21 6 0 1.504773 2.272230 -0.628584 22 6 0 3.873853 -0.420155 -0.696816 23 6 0 5.541570 -2.158679 0.038483 24 6 0 4.319576 -0.808860 1.647776 25 6 0 5.225968 -1.779246 1.407690 26 1 0 -3.897962 -2.237436 -0.966556 27 1 0 -5.711533 1.471916 0.373040 28 1 0 -4.826023 -1.347904 2.692476 29 1 0 1.922514 3.884645 0.975765 30 1 0 1.217259 4.038111 -1.436429 31 1 0 4.971928 -1.643354 -1.886340 32 1 0 -0.797283 1.269963 -1.683991 33 1 0 0.340347 -0.113521 -1.640469 34 1 0 2.717783 1.007194 2.089998 35 1 0 -0.122520 1.785978 0.704132 36 1 0 3.666901 2.397861 -0.167555 37 1 0 1.818319 1.950360 -1.622145 38 1 0 4.055298 -0.509548 2.656198 39 1 0 5.728988 -2.296051 2.213816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3421319 0.0775563 0.0714374 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2761.9916179426 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45156905 A.U. after 12 cycles Convg = 0.7630D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001339559 RMS 0.000249847 Step number 39 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.02D+00 RLast= 1.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00124 0.00190 0.00239 0.00321 0.00396 Eigenvalues --- 0.00532 0.01152 0.01194 0.01498 0.02030 Eigenvalues --- 0.02468 0.02599 0.02637 0.02663 0.02762 Eigenvalues --- 0.02820 0.02898 0.03225 0.03415 0.03609 Eigenvalues --- 0.04187 0.04403 0.04917 0.05288 0.05391 Eigenvalues --- 0.05465 0.05486 0.05657 0.05780 0.05881 Eigenvalues --- 0.06003 0.06571 0.06651 0.07636 0.07931 Eigenvalues --- 0.08690 0.10847 0.11747 0.13314 0.13970 Eigenvalues --- 0.14595 0.14931 0.15172 0.15384 0.15839 Eigenvalues --- 0.15909 0.15973 0.16003 0.16031 0.16171 Eigenvalues --- 0.16379 0.16636 0.16747 0.17600 0.18420 Eigenvalues --- 0.18889 0.19754 0.20142 0.21198 0.21953 Eigenvalues --- 0.22229 0.22455 0.22640 0.23644 0.23905 Eigenvalues --- 0.24180 0.24642 0.25023 0.25538 0.26384 Eigenvalues --- 0.27900 0.28293 0.30682 0.33638 0.33792 Eigenvalues --- 0.34246 0.34317 0.34424 0.34766 0.36456 Eigenvalues --- 0.37661 0.38772 0.41246 0.43654 0.45408 Eigenvalues --- 0.48540 0.49300 0.50322 0.51148 0.51803 Eigenvalues --- 0.52111 0.53832 0.54975 0.57211 0.61001 Eigenvalues --- 0.61181 0.62620 0.64861 0.67935 0.76711 Eigenvalues --- 0.77182 0.78571 0.83670 0.91761 0.93817 Eigenvalues --- 0.94945 0.95320 0.98990 0.99958 1.02560 Eigenvalues --- 1.156751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.39036 0.57738 -0.66748 -0.11276 -0.18750 Cosine: 0.915 > 0.500 Length: 0.662 GDIIS step was calculated using 5 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.09332505 RMS(Int)= 0.00163406 Iteration 2 RMS(Cart)= 0.00522310 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000630 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15912 0.00063 0.00238 0.00052 0.00290 3.16202 R2 3.00958 -0.00028 -0.00148 -0.00044 -0.00192 3.00766 R3 3.01054 -0.00112 -0.00102 -0.00078 -0.00179 3.00875 R4 2.78892 -0.00032 -0.00009 -0.00037 -0.00045 2.78847 R5 3.07026 -0.00060 -0.00275 -0.00047 -0.00322 3.06704 R6 3.00712 0.00125 0.00047 0.00256 0.00303 3.01015 R7 3.02902 0.00047 0.00058 0.00142 0.00201 3.03103 R8 2.80257 -0.00020 -0.00027 -0.00060 -0.00087 2.80170 R9 2.73745 0.00018 -0.00096 0.00099 0.00003 2.73748 R10 1.87430 -0.00057 -0.00102 -0.00189 -0.00292 1.87138 R11 1.83694 -0.00018 -0.00056 -0.00025 -0.00081 1.83613 R12 1.83805 -0.00008 -0.00022 -0.00008 -0.00029 1.83776 R13 2.67656 -0.00045 -0.00243 -0.00082 -0.00325 2.67330 R14 1.84644 -0.00003 -0.00010 -0.00009 -0.00019 1.84626 R15 2.69978 -0.00014 0.00065 -0.00098 -0.00033 2.69945 R16 1.83182 -0.00016 0.00005 -0.00022 -0.00017 1.83165 R17 2.67489 -0.00002 0.00047 0.00070 0.00117 2.67606 R18 2.70486 -0.00050 -0.00160 -0.00192 -0.00352 2.70134 R19 2.31218 -0.00027 0.00004 -0.00049 -0.00046 2.31172 R20 2.30282 -0.00010 0.00003 -0.00009 -0.00006 2.30276 R21 2.77850 -0.00021 -0.00061 -0.00123 -0.00183 2.77666 R22 2.64359 0.00040 -0.00022 0.00152 0.00130 2.64489 R23 2.61387 -0.00003 0.00018 0.00012 0.00030 2.61417 R24 2.60674 -0.00023 -0.00036 -0.00042 -0.00079 2.60596 R25 2.67240 -0.00001 -0.00042 0.00010 -0.00032 2.67208 R26 1.91678 -0.00005 -0.00014 -0.00003 -0.00017 1.91662 R27 2.86033 0.00018 0.00087 0.00062 0.00149 2.86182 R28 2.06713 -0.00004 -0.00022 -0.00034 -0.00056 2.06657 R29 2.06650 -0.00004 -0.00025 -0.00019 -0.00044 2.06606 R30 2.91909 0.00018 0.00138 0.00161 0.00300 2.92210 R31 2.06805 0.00001 -0.00011 -0.00009 -0.00020 2.06785 R32 2.90459 0.00014 -0.00018 0.00031 0.00012 2.90471 R33 2.07623 0.00006 0.00050 0.00040 0.00090 2.07713 R34 2.92552 -0.00002 0.00092 -0.00035 0.00057 2.92609 R35 2.07198 0.00020 0.00044 0.00061 0.00105 2.07302 R36 2.06065 -0.00002 -0.00049 -0.00001 -0.00050 2.06014 R37 2.75038 -0.00018 -0.00063 -0.00051 -0.00114 2.74924 R38 2.54997 -0.00003 -0.00002 -0.00011 -0.00012 2.54984 R39 2.04959 -0.00006 -0.00022 -0.00006 -0.00029 2.04930 R40 2.04401 -0.00002 -0.00008 0.00003 -0.00006 2.04395 A1 1.74129 -0.00032 0.00462 0.00075 0.00538 1.74667 A2 1.79485 0.00100 0.00049 0.00081 0.00131 1.79616 A3 1.95675 -0.00035 -0.00719 -0.00077 -0.00796 1.94879 A4 1.79546 -0.00018 -0.00556 0.00003 -0.00552 1.78994 A5 2.03959 0.00001 0.00295 0.00075 0.00372 2.04331 A6 2.08927 -0.00008 0.00463 -0.00121 0.00343 2.09270 A7 1.84950 -0.00056 0.00648 -0.00252 0.00396 1.85347 A8 1.78968 0.00011 -0.00124 -0.00015 -0.00139 1.78830 A9 1.96371 0.00085 -0.00284 0.00303 0.00019 1.96390 A10 1.78745 0.00019 -0.00043 0.00087 0.00044 1.78790 A11 2.00215 -0.00013 -0.00229 0.00081 -0.00148 2.00067 A12 2.04642 -0.00051 0.00118 -0.00241 -0.00123 2.04519 A13 2.15083 0.00134 -0.01468 -0.00468 -0.01936 2.13147 A14 2.10945 -0.00029 0.00281 -0.00061 0.00220 2.11166 A15 1.93490 0.00029 -0.00268 0.00121 -0.00147 1.93343 A16 1.98684 -0.00020 0.00180 -0.00141 0.00039 1.98723 A17 1.95785 -0.00020 0.00042 -0.00221 -0.00178 1.95606 A18 1.83694 0.00043 0.00014 0.00323 0.00336 1.84030 A19 1.89141 0.00011 -0.00042 0.00029 -0.00013 1.89128 A20 1.93942 0.00015 0.00083 -0.00068 0.00012 1.93953 A21 2.08183 -0.00020 0.00005 0.00007 0.00010 2.08193 A22 2.08829 0.00023 0.00095 -0.00013 0.00079 2.08908 A23 2.10686 -0.00003 -0.00013 -0.00024 -0.00038 2.10648 A24 2.24700 0.00002 -0.00010 0.00034 0.00024 2.24724 A25 2.00817 0.00001 0.00005 0.00006 0.00010 2.00827 A26 2.02794 -0.00003 0.00004 -0.00039 -0.00035 2.02759 A27 1.90922 0.00021 0.00014 0.00150 0.00164 1.91086 A28 1.91404 -0.00014 0.00069 -0.00005 0.00063 1.91467 A29 1.88569 -0.00007 -0.00168 -0.00212 -0.00380 1.88189 A30 1.91750 0.00003 0.00108 0.00078 0.00186 1.91937 A31 1.91747 -0.00008 -0.00162 -0.00071 -0.00234 1.91513 A32 1.91962 0.00006 0.00135 0.00057 0.00192 1.92154 A33 1.90841 0.00023 0.00111 0.00040 0.00151 1.90992 A34 1.88347 -0.00005 -0.00104 -0.00072 -0.00177 1.88169 A35 1.92375 -0.00006 -0.00122 0.00026 -0.00096 1.92280 A36 2.03413 -0.00030 -0.00082 -0.00009 -0.00089 2.03324 A37 1.83906 0.00005 0.00087 -0.00002 0.00084 1.83991 A38 1.87347 0.00012 0.00106 0.00022 0.00128 1.87475 A39 1.91627 -0.00005 -0.00131 0.00053 -0.00077 1.91549 A40 1.85473 -0.00001 0.00107 -0.00186 -0.00081 1.85392 A41 1.91681 0.00006 0.00116 0.00113 0.00229 1.91909 A42 1.95947 0.00010 0.00225 0.00179 0.00406 1.96353 A43 1.91578 0.00001 -0.00076 -0.00071 -0.00146 1.91432 A44 1.89972 -0.00011 -0.00235 -0.00090 -0.00324 1.89648 A45 1.87122 -0.00007 -0.00018 -0.00009 -0.00028 1.87094 A46 1.91639 0.00015 0.00049 0.00080 0.00129 1.91768 A47 1.93931 -0.00003 -0.00016 0.00079 0.00063 1.93994 A48 1.81087 -0.00013 0.00051 -0.00150 -0.00100 1.80987 A49 1.95476 0.00002 -0.00146 -0.00044 -0.00189 1.95287 A50 1.96513 0.00005 0.00082 0.00030 0.00111 1.96625 A51 1.90350 0.00001 -0.00143 0.00002 -0.00140 1.90210 A52 1.95166 -0.00005 0.00162 0.00046 0.00208 1.95374 A53 1.94586 0.00004 0.00018 0.00106 0.00123 1.94710 A54 1.79650 0.00002 -0.00050 -0.00110 -0.00162 1.79488 A55 1.93830 -0.00001 -0.00001 -0.00015 -0.00016 1.93814 A56 1.92285 -0.00001 0.00009 -0.00046 -0.00037 1.92248 A57 2.14786 0.00001 0.00009 0.00027 0.00036 2.14821 A58 2.13963 0.00005 -0.00033 0.00011 -0.00023 2.13940 A59 1.99562 -0.00006 0.00025 -0.00044 -0.00019 1.99543 A60 2.10219 -0.00007 -0.00007 -0.00027 -0.00033 2.10186 A61 2.21777 0.00000 -0.00002 0.00020 0.00018 2.21795 A62 1.96322 0.00007 0.00009 0.00007 0.00016 1.96338 A63 2.15798 -0.00005 -0.00027 0.00006 -0.00021 2.15777 A64 1.99867 -0.00001 -0.00017 -0.00044 -0.00060 1.99806 A65 2.12652 0.00006 0.00045 0.00037 0.00081 2.12733 A66 2.09499 0.00005 0.00023 0.00012 0.00036 2.09535 A67 2.06658 -0.00003 -0.00004 -0.00004 -0.00008 2.06649 A68 2.12160 -0.00002 -0.00019 -0.00009 -0.00028 2.12132 D1 -2.70154 -0.00042 -0.05171 -0.01439 -0.06611 -2.76765 D2 -0.85623 -0.00046 -0.05613 -0.01394 -0.07007 -0.92630 D3 1.41064 -0.00006 -0.05454 -0.01536 -0.06989 1.34076 D4 -2.26294 0.00078 0.05164 0.02721 0.07882 -2.18412 D5 2.17542 -0.00014 0.05112 0.02613 0.07726 2.25269 D6 -0.15071 0.00014 0.04749 0.02716 0.07466 -0.07606 D7 0.76131 0.00003 0.00679 0.00890 0.01569 0.77700 D8 2.56478 -0.00007 0.01026 0.00994 0.02019 2.58498 D9 -1.42151 -0.00031 0.01282 0.01005 0.02288 -1.39863 D10 -1.67209 0.00001 0.07481 0.00989 0.08470 -1.58740 D11 2.74323 -0.00005 0.07366 0.00980 0.08346 2.82669 D12 0.52896 0.00000 0.07472 0.01109 0.08581 0.61478 D13 -0.50752 0.00028 0.00532 0.00535 0.01066 -0.49686 D14 1.36195 0.00029 0.00588 0.00470 0.01058 1.37253 D15 -2.68496 -0.00030 0.00558 0.00282 0.00840 -2.67656 D16 -1.34680 -0.00061 0.01037 -0.00261 0.00776 -1.33904 D17 3.02127 -0.00010 0.00395 -0.00014 0.00381 3.02509 D18 0.81330 0.00025 0.00651 -0.00033 0.00619 0.81949 D19 2.45073 -0.00010 -0.05202 -0.01450 -0.06652 2.38420 D20 0.34668 -0.00017 -0.05386 -0.01636 -0.07023 0.27645 D21 -1.74558 -0.00012 -0.05489 -0.01575 -0.07064 -1.81622 D22 -2.38982 0.00006 0.00509 0.00305 0.00814 -2.38168 D23 -0.43343 -0.00005 0.00582 0.00163 0.00745 -0.42599 D24 1.75211 0.00010 0.00711 0.00316 0.01027 1.76239 D25 -2.60561 -0.00009 -0.01597 -0.02158 -0.03755 -2.64316 D26 1.70244 -0.00009 -0.01541 -0.02051 -0.03591 1.66652 D27 -0.45893 -0.00007 -0.01685 -0.02105 -0.03791 -0.49684 D28 -2.31685 0.00027 0.00156 -0.00702 -0.00545 -2.32230 D29 -0.08835 0.00001 0.00057 -0.00736 -0.00678 -0.09514 D30 1.95249 0.00010 0.00057 -0.00737 -0.00680 1.94569 D31 2.49729 0.00009 0.00154 0.01285 0.01440 2.51169 D32 0.37426 0.00000 -0.00107 0.01151 0.01044 0.38470 D33 -1.67781 0.00011 0.00051 0.01303 0.01355 -1.66426 D34 1.17609 -0.00006 0.00165 -0.00138 0.00027 1.17636 D35 -0.96492 0.00003 0.00273 -0.00067 0.00207 -0.96286 D36 -3.03969 0.00001 0.00125 -0.00088 0.00037 -3.03931 D37 -1.84693 -0.00005 -0.00616 0.00152 -0.00465 -1.85158 D38 2.29524 0.00005 -0.00508 0.00223 -0.00285 2.29239 D39 0.22048 0.00003 -0.00656 0.00202 -0.00455 0.21593 D40 0.09425 0.00007 -0.00664 0.00430 -0.00234 0.09191 D41 -3.06083 -0.00003 -0.00625 -0.00024 -0.00649 -3.06732 D42 3.11598 0.00007 0.00134 0.00137 0.00271 3.11869 D43 -0.03910 -0.00003 0.00173 -0.00316 -0.00143 -0.04053 D44 3.06255 -0.00002 0.00551 -0.00083 0.00469 3.06724 D45 -0.08619 -0.00001 0.00698 -0.00162 0.00537 -0.08082 D46 0.04127 0.00001 -0.00243 0.00209 -0.00034 0.04093 D47 -3.10748 0.00001 -0.00096 0.00130 0.00034 -3.10714 D48 -3.13597 -0.00005 0.00070 -0.00124 -0.00053 -3.13651 D49 0.01903 0.00005 0.00031 0.00327 0.00358 0.02261 D50 -0.00828 -0.00004 -0.00037 -0.00124 -0.00160 -0.00988 D51 -3.13645 0.00006 -0.00076 0.00327 0.00251 -3.13394 D52 3.14050 0.00001 -0.00180 -0.00017 -0.00197 3.13853 D53 0.00182 -0.00004 -0.00161 -0.00187 -0.00348 -0.00166 D54 0.01293 -0.00000 -0.00073 -0.00017 -0.00090 0.01204 D55 -3.12575 -0.00005 -0.00054 -0.00187 -0.00241 -3.12815 D56 1.19394 0.00005 0.02482 -0.01560 0.00923 1.20316 D57 -3.03017 0.00007 0.02670 -0.01645 0.01024 -3.01993 D58 -0.91477 0.00000 0.02470 -0.01689 0.00781 -0.90696 D59 -2.98731 0.00002 0.02642 -0.01424 0.01219 -2.97512 D60 -0.92823 0.00004 0.02830 -0.01509 0.01321 -0.91502 D61 1.18717 -0.00003 0.02630 -0.01553 0.01077 1.19794 D62 -0.87325 0.00006 0.02775 -0.01349 0.01426 -0.85899 D63 1.18583 0.00008 0.02963 -0.01434 0.01528 1.20110 D64 -2.98196 0.00001 0.02763 -0.01478 0.01285 -2.96912 D65 1.79911 0.00004 0.00107 0.00029 0.00136 1.80047 D66 -0.22834 -0.00004 0.00036 0.00013 0.00049 -0.22786 D67 -2.35244 -0.00003 -0.00016 0.00095 0.00078 -2.35166 D68 -2.33013 0.00009 0.00111 0.00017 0.00128 -2.32885 D69 1.92560 0.00001 0.00040 0.00001 0.00041 1.92602 D70 -0.19850 0.00002 -0.00011 0.00082 0.00071 -0.19779 D71 -0.27409 0.00007 0.00249 0.00025 0.00274 -0.27135 D72 -2.30154 -0.00002 0.00178 0.00009 0.00187 -2.29967 D73 1.85754 -0.00000 0.00126 0.00090 0.00217 1.85971 D74 -2.56983 0.00000 0.00052 -0.01096 -0.01044 -2.58027 D75 -0.49511 -0.00004 0.00147 -0.01099 -0.00952 -0.50463 D76 1.56216 -0.00005 0.00128 -0.01220 -0.01092 1.55124 D77 1.61815 0.00001 0.00015 -0.01144 -0.01130 1.60685 D78 -2.59032 -0.00003 0.00110 -0.01147 -0.01038 -2.60070 D79 -0.53305 -0.00004 0.00091 -0.01269 -0.01178 -0.54483 D80 -0.50644 0.00001 0.00125 -0.01110 -0.00985 -0.51630 D81 1.56828 -0.00004 0.00220 -0.01113 -0.00893 1.55934 D82 -2.65764 -0.00004 0.00201 -0.01235 -0.01034 -2.66797 D83 0.47458 0.00009 -0.00270 0.00643 0.00373 0.47831 D84 -1.56624 0.00009 -0.00148 0.00682 0.00533 -1.56091 D85 2.64883 0.00010 -0.00124 0.00780 0.00657 2.65539 D86 2.46996 0.00001 -0.00244 0.00591 0.00346 2.47341 D87 0.42915 0.00001 -0.00123 0.00629 0.00506 0.43420 D88 -1.63898 0.00002 -0.00098 0.00728 0.00629 -1.63269 D89 -1.69607 -0.00003 -0.00345 0.00458 0.00113 -1.69493 D90 2.54630 -0.00003 -0.00223 0.00497 0.00273 2.54904 D91 0.47818 -0.00002 -0.00198 0.00595 0.00397 0.48215 D92 3.14154 -0.00004 0.00115 -0.00150 -0.00035 3.14119 D93 -0.00627 -0.00006 0.00025 -0.00207 -0.00183 -0.00810 D94 -0.00320 0.00001 0.00095 0.00034 0.00128 -0.00192 D95 3.13218 -0.00000 0.00004 -0.00024 -0.00020 3.13198 D96 -0.01804 -0.00000 0.00094 -0.00057 0.00037 -0.01766 D97 3.12997 0.00001 0.00188 0.00002 0.00190 3.13187 D98 3.13121 -0.00001 -0.00063 0.00028 -0.00035 3.13086 D99 -0.00396 0.00001 0.00031 0.00087 0.00118 -0.00279 Item Value Threshold Converged? Maximum Force 0.001340 0.002500 YES RMS Force 0.000250 0.001667 YES Maximum Displacement 0.418134 0.010000 NO RMS Displacement 0.093066 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884824 0.000000 3 O 1.673270 1.623007 0.000000 4 O 1.591583 4.034607 2.502974 0.000000 5 O 1.592162 3.177869 2.554503 2.483925 0.000000 6 O 3.628273 1.592904 2.571709 4.906439 4.271167 7 O 4.105458 1.603952 2.516009 4.858508 4.402984 8 O 6.765723 8.450485 6.914602 5.450299 7.930462 9 O 5.338667 7.284608 5.776820 4.409457 6.726764 10 O 4.490821 6.547400 4.965493 2.916836 5.233975 11 O 1.475593 3.521698 2.607613 2.616915 2.656095 12 O 3.194312 1.482595 2.583737 4.475994 2.748607 13 O 6.179430 8.820967 7.242229 4.797171 6.746530 14 O 9.572518 11.911452 10.479044 8.134118 9.550360 15 N 6.657145 8.843056 7.280560 5.075405 7.180170 16 N 7.714424 10.208877 8.691838 6.257752 7.938875 17 C 2.646847 5.249915 3.678239 1.448613 3.686677 18 C 5.863604 7.873613 6.290508 4.305937 6.642082 19 C 3.797558 5.955328 4.333998 2.419788 4.896097 20 C 6.203607 8.277986 6.671635 4.790967 7.243416 21 C 5.032716 7.273383 5.671239 3.797151 6.200736 22 C 6.698782 9.180745 7.613591 5.202218 7.139407 23 C 8.621084 10.930699 9.459791 7.129355 8.727250 24 C 7.587223 9.559241 8.068027 6.003676 7.952830 25 C 8.495878 10.547170 9.091754 6.944222 8.678927 26 H 2.152739 2.663904 2.595005 3.309804 0.990293 27 H 3.656479 2.175667 2.594361 4.765684 4.622540 28 H 4.320370 2.165829 2.836965 4.884549 4.375248 29 H 6.577828 8.198480 6.697062 5.418687 7.875742 30 H 5.969678 8.020921 6.541055 5.120011 7.345778 31 H 7.983505 10.606983 9.109328 6.624207 8.149845 32 H 2.677932 5.238186 3.757444 2.088673 3.949303 33 H 3.226345 5.999982 4.492026 2.064801 3.890371 34 H 6.405495 8.093669 6.573209 4.876652 7.178410 35 H 3.764254 5.451775 3.879102 2.607853 5.017084 36 H 7.057140 9.276074 7.659809 5.647301 8.042616 37 H 5.203329 7.710950 6.122141 4.031841 6.255031 38 H 7.725660 9.426211 7.980836 6.157932 8.146743 39 H 9.308523 11.202773 9.803086 7.770730 9.415912 6 7 8 9 10 6 O 0.000000 7 O 2.492122 0.000000 8 O 8.870094 8.562810 0.000000 9 O 7.387685 7.802933 2.639176 0.000000 10 O 7.399101 6.885597 3.197320 3.551485 0.000000 11 O 3.635072 4.910841 7.096993 5.175059 5.260843 12 O 2.589184 2.635009 9.447100 8.250771 7.173625 13 O 9.529929 9.504049 4.338232 4.278354 3.035138 14 O 13.007481 12.333870 7.487491 8.541233 6.087473 15 N 9.742071 9.148765 3.586639 4.789473 2.355575 16 N 11.152848 10.743176 5.636573 6.336043 4.196954 17 C 5.852909 6.088139 4.566278 3.252962 2.408302 18 C 8.656766 8.109396 2.384490 3.623828 1.416112 19 C 6.548443 6.458906 3.098032 2.414891 1.429489 20 C 8.798851 8.603426 1.414652 2.468026 2.395031 21 C 7.662186 7.819464 2.426565 1.428487 2.373560 22 C 10.033115 9.707215 4.389357 4.976390 2.985254 23 C 11.989415 11.317483 6.300402 7.407365 4.920392 24 C 10.582664 9.700932 4.415324 6.022844 3.318343 25 C 11.641183 10.737296 5.676742 7.188420 4.468657 26 H 3.789989 3.944674 8.698577 7.470526 6.087153 27 H 0.971638 2.851337 8.221264 6.686887 7.052593 28 H 3.371099 0.972499 8.625036 8.101281 6.749665 29 H 8.450247 8.364616 0.976996 1.982277 3.622846 30 H 8.025473 8.631380 3.178242 0.969269 4.297851 31 H 11.509545 11.265774 6.332256 6.724342 4.873575 32 H 5.549401 6.216679 4.903913 3.003463 3.348943 33 H 6.690601 6.912065 4.989931 3.837043 2.580853 34 H 8.911296 8.113216 2.334787 4.185631 2.066712 35 H 5.957649 5.777041 3.062263 2.449725 2.079458 36 H 9.777892 9.664089 2.079547 3.063745 3.238954 37 H 8.095403 8.428664 3.317912 2.091322 2.878192 38 H 10.458010 9.391993 4.230782 6.140587 3.439828 39 H 12.359967 11.282064 6.430540 8.129502 5.323864 11 12 13 14 15 11 O 0.000000 12 O 3.875228 0.000000 13 O 6.494612 9.206441 0.000000 14 O 10.310214 12.023396 4.568926 0.000000 15 N 7.355099 9.350718 2.307517 4.061685 0.000000 16 N 8.302514 10.446938 2.283611 2.286831 2.334730 17 C 3.011443 5.779405 3.681673 7.578838 4.364394 18 C 6.518412 8.564971 2.799904 5.528333 1.469347 19 C 4.254096 6.712339 3.389160 7.214000 3.475351 20 C 6.532022 9.098961 2.927675 6.419979 2.564631 21 C 5.143330 8.069809 2.944356 7.162136 3.459145 22 C 7.234799 9.554692 1.223311 3.591386 1.399618 23 C 9.365812 11.143241 3.618713 1.218569 2.846206 24 C 8.443038 10.025438 3.549062 3.576294 1.383359 25 C 9.366663 10.876093 4.069833 2.395655 2.408723 26 H 3.043877 1.878600 7.728000 10.464293 8.091821 27 H 3.515761 3.395076 9.188315 12.845772 9.401038 28 H 5.349639 2.816701 9.432306 11.935946 8.917423 29 H 6.736921 9.266089 4.746286 8.284498 4.369017 30 H 5.622325 8.945194 4.406240 8.767667 5.239034 31 H 8.456074 10.761667 2.469962 2.482497 3.240906 32 H 2.475545 5.832459 4.256981 8.442432 5.224616 33 H 3.575745 6.315322 2.998563 6.809237 4.045910 34 H 7.166287 8.866496 3.843717 5.919721 2.052159 35 H 4.244173 6.405765 4.445035 8.112468 4.230350 36 H 7.297581 10.041675 2.693346 6.023440 2.637604 37 H 5.176388 8.360107 2.323058 6.826426 3.575025 38 H 8.656590 9.987219 4.385111 4.508383 2.081587 39 H 10.260819 11.513386 5.151393 2.704079 3.389578 16 17 18 19 20 16 N 0.000000 17 C 5.489349 0.000000 18 C 3.694643 3.581872 0.000000 19 C 5.126021 1.514409 2.346930 0.000000 20 C 4.401407 3.730091 1.546307 2.412069 0.000000 21 C 4.954640 2.537305 2.433644 1.537108 1.548418 22 C 1.379014 4.313122 2.475861 3.805733 3.092411 23 C 1.414003 6.542869 4.312584 6.066696 5.246080 24 C 2.675159 5.520478 2.467095 4.617799 3.694254 25 C 2.385367 6.486281 3.731324 5.766313 4.866503 26 H 8.901885 4.565911 7.502707 5.720633 8.100235 27 H 10.912058 5.535232 8.231432 6.093953 8.238499 28 H 10.482694 6.200403 7.968649 6.525104 8.628055 29 H 6.318181 4.485590 3.103378 3.118417 1.921391 30 H 6.537129 3.849867 4.241264 3.209011 2.917003 31 H 1.014230 5.793963 4.493926 5.635094 5.021604 32 H 6.274864 1.093581 4.370612 2.149574 4.169019 33 H 4.734382 1.093312 3.631244 2.146302 3.901879 34 H 4.385701 4.369121 1.094258 3.027511 2.145064 35 H 6.098286 2.150092 2.902841 1.099170 2.883300 36 H 4.039229 4.473861 2.204397 3.337044 1.096996 37 H 4.548744 2.617068 2.956236 2.180555 2.179240 38 H 3.756855 5.810381 2.578536 4.749812 3.844097 39 H 3.376274 7.426055 4.591841 6.674389 5.767542 21 22 23 24 25 21 C 0.000000 22 C 3.585786 0.000000 23 C 6.029436 2.518428 0.000000 24 C 4.753655 2.418505 2.429704 0.000000 25 C 5.864964 2.846602 1.454833 1.349318 0.000000 26 H 7.048870 8.105798 9.650446 8.819033 9.555275 27 H 7.098635 9.725053 11.784478 10.290452 11.409807 28 H 7.963774 9.523779 10.953133 9.350370 10.328954 29 H 2.314092 5.012989 7.102818 5.310884 6.568056 30 H 1.962760 5.233531 7.686357 6.517862 7.602919 31 H 5.377305 2.028651 2.071995 3.689286 3.305829 32 H 2.724811 5.075379 7.422574 6.456299 7.434568 33 H 2.851174 3.693184 5.856776 5.217489 6.007991 34 H 3.235016 3.338055 4.712002 2.461974 3.810898 35 H 2.156858 4.776907 6.936990 5.227939 6.466310 36 H 2.215781 2.870341 4.923307 3.739002 4.722514 37 H 1.090180 3.265442 5.782057 4.951527 5.885247 38 H 5.003402 3.359296 3.432059 1.084444 2.131338 39 H 6.839811 3.928154 2.187084 2.125445 1.081614 26 27 28 29 30 26 H 0.000000 27 H 4.326468 0.000000 28 H 3.943043 3.762687 0.000000 29 H 8.605697 7.734213 8.536141 0.000000 30 H 8.105187 7.310284 8.968672 2.505124 0.000000 31 H 9.124055 11.290251 11.038181 6.928864 6.814662 32 H 4.738014 5.147203 6.490171 4.610351 3.453469 33 H 4.853185 6.459459 6.944923 5.036342 4.274290 34 H 7.970655 8.472167 7.917544 3.184828 4.876774 35 H 5.711821 5.422790 5.904253 2.923913 3.388169 36 H 8.939255 9.216143 9.685624 2.566687 3.192599 37 H 7.156257 7.587225 8.574767 3.245636 2.188668 38 H 8.950771 10.145388 9.012548 5.163457 6.732982 39 H 10.251199 12.154636 10.805309 7.360550 8.577393 31 32 33 34 35 31 H 0.000000 32 H 6.484080 0.000000 33 H 4.916986 1.792449 0.000000 34 H 5.283562 5.162016 4.561111 0.000000 35 H 6.671528 2.540020 3.050891 3.244190 0.000000 36 H 4.571953 4.852923 4.439564 2.818351 3.930043 37 H 4.782471 2.708401 2.555158 3.931703 3.034040 38 H 4.770470 6.751441 5.695526 2.100282 5.145471 39 H 4.219330 8.404947 6.986114 4.471864 7.292066 36 37 38 39 36 H 0.000000 37 H 2.396382 0.000000 38 H 4.070263 5.414385 0.000000 39 H 5.647296 6.925658 2.488005 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.774403 -0.531995 -0.928632 2 15 0 -5.156159 -0.524146 0.699061 3 8 0 -3.602991 -0.115874 0.464249 4 8 0 -1.275877 -0.430186 -0.402140 5 8 0 -3.002430 -2.104990 -1.021763 6 8 0 -6.024076 0.684834 0.131232 7 8 0 -5.322767 -0.353970 2.285234 8 8 0 2.394843 3.221959 1.298861 9 8 0 0.762864 3.463135 -0.761170 10 8 0 1.343157 0.267559 0.675701 11 8 0 -3.147748 0.333919 -2.063612 12 8 0 -5.488848 -1.848406 0.121359 13 8 0 3.328808 0.148269 -1.616683 14 8 0 6.486688 -2.855441 -0.245331 15 7 0 3.674907 -0.065959 0.654650 16 7 0 4.897793 -1.336313 -0.875616 17 6 0 -0.303794 0.406189 -1.075942 18 6 0 2.588439 0.865967 0.986435 19 6 0 0.503870 1.170563 -0.047912 20 6 0 2.632790 2.250207 0.298702 21 6 0 1.440410 2.207673 -0.688222 22 6 0 3.918365 -0.384159 -0.686397 23 6 0 5.652807 -2.034569 0.094847 24 6 0 4.351723 -0.718656 1.669337 25 6 0 5.303491 -1.650528 1.453902 26 1 0 -3.947871 -2.334451 -0.836914 27 1 0 -5.574530 1.545190 0.173379 28 1 0 -4.925364 -1.093613 2.775899 29 1 0 1.769867 3.858192 0.899943 30 1 0 1.116232 3.957389 -1.516369 31 1 0 5.088192 -1.570345 -1.843934 32 1 0 -0.817388 1.104925 -1.742208 33 1 0 0.356585 -0.246633 -1.653051 34 1 0 2.667913 1.033382 2.064886 35 1 0 -0.174167 1.689142 0.644559 36 1 0 3.591603 2.426474 -0.204298 37 1 0 1.777711 1.876789 -1.670685 38 1 0 4.061140 -0.417239 2.669701 39 1 0 5.818019 -2.133779 2.273424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3538506 0.0768346 0.0712712 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2763.7594674607 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45159596 A.U. after 12 cycles Convg = 0.7161D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001013942 RMS 0.000181228 Step number 40 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.60D-01 RLast= 2.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00189 0.00238 0.00256 0.00334 0.00387 Eigenvalues --- 0.00542 0.01149 0.01160 0.01489 0.01989 Eigenvalues --- 0.02471 0.02599 0.02638 0.02663 0.02770 Eigenvalues --- 0.02823 0.02897 0.03278 0.03425 0.03622 Eigenvalues --- 0.04147 0.04420 0.04855 0.05289 0.05385 Eigenvalues --- 0.05462 0.05483 0.05651 0.05795 0.05874 Eigenvalues --- 0.06001 0.06583 0.06655 0.07646 0.07947 Eigenvalues --- 0.08689 0.10869 0.11784 0.13466 0.13989 Eigenvalues --- 0.14775 0.15045 0.15163 0.15390 0.15884 Eigenvalues --- 0.15919 0.16002 0.16017 0.16035 0.16224 Eigenvalues --- 0.16361 0.16643 0.17164 0.17787 0.18458 Eigenvalues --- 0.18882 0.19838 0.20460 0.21428 0.22029 Eigenvalues --- 0.22249 0.22460 0.22839 0.23636 0.23996 Eigenvalues --- 0.24468 0.24671 0.25024 0.25575 0.26412 Eigenvalues --- 0.28024 0.28372 0.30752 0.33647 0.33809 Eigenvalues --- 0.34267 0.34318 0.34434 0.34804 0.36610 Eigenvalues --- 0.37679 0.38881 0.41271 0.44007 0.45434 Eigenvalues --- 0.48540 0.49301 0.50328 0.51159 0.51796 Eigenvalues --- 0.52131 0.53812 0.54979 0.57222 0.61003 Eigenvalues --- 0.61179 0.62615 0.65307 0.70247 0.76628 Eigenvalues --- 0.77215 0.78938 0.83843 0.91695 0.93790 Eigenvalues --- 0.94760 0.95277 0.99030 0.99956 1.02939 Eigenvalues --- 1.158961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.51754 0.37133 0.03204 0.04140 -0.45342 DIIS coeff's: 0.31469 -0.17950 0.23218 -0.28269 0.30429 DIIS coeff's: -0.15514 0.25269 -0.10708 -0.19630 0.24196 DIIS coeff's: 0.09266 -0.08970 0.03400 0.02903 Cosine: 0.737 > 0.500 Length: 3.720 GDIIS step was calculated using 19 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.12400758 RMS(Int)= 0.00370090 Iteration 2 RMS(Cart)= 0.01082425 RMS(Int)= 0.00005805 Iteration 3 RMS(Cart)= 0.00006141 RMS(Int)= 0.00004841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004841 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16202 -0.00009 -0.00592 0.00038 -0.00554 3.15648 R2 3.00766 -0.00028 0.00243 -0.00035 0.00208 3.00974 R3 3.00875 -0.00061 0.00202 -0.00057 0.00145 3.01020 R4 2.78847 0.00028 -0.00097 0.00012 -0.00085 2.78762 R5 3.06704 0.00054 0.00045 -0.00025 0.00020 3.06724 R6 3.01015 0.00028 0.00032 0.00043 0.00075 3.01091 R7 3.03103 -0.00002 0.00073 0.00022 0.00095 3.03198 R8 2.80170 0.00027 -0.00043 0.00004 -0.00039 2.80131 R9 2.73748 0.00038 0.00020 0.00027 0.00046 2.73794 R10 1.87138 0.00003 -0.00049 -0.00022 -0.00071 1.87067 R11 1.83613 0.00015 0.00023 0.00002 0.00025 1.83638 R12 1.83776 0.00006 0.00001 0.00002 0.00003 1.83779 R13 2.67330 0.00034 -0.00003 0.00001 -0.00002 2.67328 R14 1.84626 -0.00002 -0.00011 0.00008 -0.00004 1.84622 R15 2.69945 -0.00022 0.00001 -0.00036 -0.00036 2.69909 R16 1.83165 0.00012 -0.00014 0.00009 -0.00004 1.83161 R17 2.67606 -0.00018 -0.00053 -0.00018 -0.00071 2.67535 R18 2.70134 0.00015 0.00024 -0.00002 0.00026 2.70160 R19 2.31172 -0.00008 -0.00005 -0.00009 -0.00014 2.31159 R20 2.30276 0.00001 0.00002 -0.00002 0.00000 2.30277 R21 2.77666 0.00009 0.00035 0.00005 0.00041 2.77707 R22 2.64489 0.00018 0.00030 0.00019 0.00049 2.64538 R23 2.61417 -0.00003 -0.00021 -0.00003 -0.00024 2.61393 R24 2.60596 0.00009 -0.00004 -0.00001 -0.00005 2.60591 R25 2.67208 0.00014 0.00018 0.00005 0.00023 2.67231 R26 1.91662 0.00003 0.00001 -0.00001 -0.00000 1.91662 R27 2.86182 -0.00013 -0.00085 0.00014 -0.00072 2.86110 R28 2.06657 0.00003 0.00035 -0.00001 0.00033 2.06690 R29 2.06606 -0.00000 0.00032 -0.00002 0.00030 2.06636 R30 2.92210 -0.00007 -0.00027 0.00003 -0.00028 2.92182 R31 2.06785 0.00003 0.00010 0.00003 0.00013 2.06798 R32 2.90471 -0.00008 0.00042 -0.00009 0.00038 2.90509 R33 2.07713 -0.00002 -0.00020 0.00009 -0.00012 2.07701 R34 2.92609 -0.00014 0.00024 -0.00003 0.00018 2.92626 R35 2.07302 -0.00011 -0.00013 0.00000 -0.00013 2.07289 R36 2.06014 0.00017 0.00008 0.00019 0.00026 2.06041 R37 2.74924 0.00014 0.00001 0.00002 0.00003 2.74926 R38 2.54984 0.00000 0.00007 0.00001 0.00008 2.54992 R39 2.04930 0.00004 0.00004 -0.00001 0.00003 2.04933 R40 2.04395 0.00001 -0.00002 -0.00002 -0.00005 2.04391 A1 1.74667 0.00038 -0.00672 0.00158 -0.00513 1.74153 A2 1.79616 -0.00101 0.00293 -0.00021 0.00269 1.79886 A3 1.94879 0.00057 0.00704 -0.00060 0.00644 1.95523 A4 1.78994 0.00030 0.00594 -0.00115 0.00478 1.79472 A5 2.04331 -0.00018 -0.00241 0.00005 -0.00236 2.04095 A6 2.09270 -0.00009 -0.00649 0.00049 -0.00598 2.08672 A7 1.85347 -0.00022 -0.01111 -0.00067 -0.01180 1.84167 A8 1.78830 0.00011 0.00619 0.00037 0.00658 1.79487 A9 1.96390 -0.00027 0.00342 0.00051 0.00393 1.96782 A10 1.78790 0.00012 0.00029 0.00050 0.00073 1.78863 A11 2.00067 0.00017 0.00296 -0.00027 0.00267 2.00334 A12 2.04519 0.00008 -0.00258 -0.00044 -0.00297 2.04221 A13 2.13147 -0.00051 0.02211 0.00041 0.02251 2.15399 A14 2.11166 0.00003 -0.00556 0.00030 -0.00526 2.10640 A15 1.93343 -0.00021 0.00646 0.00019 0.00665 1.94008 A16 1.98723 -0.00024 -0.00198 -0.00061 -0.00258 1.98464 A17 1.95606 -0.00012 -0.00071 -0.00031 -0.00101 1.95505 A18 1.84030 -0.00021 -0.00116 0.00009 -0.00107 1.83923 A19 1.89128 -0.00005 0.00067 -0.00036 0.00031 1.89160 A20 1.93953 -0.00012 -0.00008 -0.00000 0.00030 1.93983 A21 2.08193 0.00012 -0.00045 -0.00011 -0.00057 2.08137 A22 2.08908 -0.00015 -0.00005 0.00016 0.00009 2.08917 A23 2.10648 0.00002 0.00004 -0.00004 -0.00001 2.10647 A24 2.24724 0.00001 -0.00003 0.00005 0.00002 2.24726 A25 2.00827 -0.00000 0.00013 -0.00000 0.00013 2.00841 A26 2.02759 -0.00001 -0.00010 -0.00005 -0.00014 2.02745 A27 1.91086 0.00035 -0.00332 0.00098 -0.00233 1.90853 A28 1.91467 0.00001 -0.00102 -0.00004 -0.00103 1.91364 A29 1.88189 -0.00029 0.00495 -0.00116 0.00378 1.88567 A30 1.91937 -0.00018 -0.00205 0.00025 -0.00179 1.91758 A31 1.91513 0.00016 0.00110 0.00020 0.00129 1.91642 A32 1.92154 -0.00004 0.00039 -0.00024 0.00015 1.92169 A33 1.90992 -0.00015 0.00004 0.00020 0.00019 1.91011 A34 1.88169 0.00010 0.00033 0.00015 0.00062 1.88231 A35 1.92280 0.00004 0.00006 -0.00014 -0.00013 1.92267 A36 2.03324 0.00014 -0.00048 0.00004 -0.00052 2.03272 A37 1.83991 -0.00003 -0.00004 0.00004 0.00002 1.83993 A38 1.87475 -0.00009 0.00009 -0.00032 -0.00022 1.87453 A39 1.91549 0.00021 0.00118 -0.00022 0.00090 1.91640 A40 1.85392 0.00002 0.00001 0.00015 0.00038 1.85431 A41 1.91909 -0.00014 -0.00018 -0.00013 -0.00038 1.91871 A42 1.96353 -0.00038 -0.00085 -0.00075 -0.00172 1.96182 A43 1.91432 0.00011 -0.00086 0.00076 -0.00005 1.91427 A44 1.89648 0.00017 0.00071 0.00017 0.00087 1.89735 A45 1.87094 0.00009 0.00086 -0.00002 0.00085 1.87179 A46 1.91768 -0.00011 -0.00015 -0.00011 -0.00028 1.91740 A47 1.93994 -0.00002 -0.00034 0.00006 -0.00026 1.93968 A48 1.80987 0.00001 0.00014 -0.00007 0.00016 1.81003 A49 1.95287 0.00003 -0.00018 0.00022 -0.00002 1.95285 A50 1.96625 0.00001 -0.00025 -0.00008 -0.00037 1.96588 A51 1.90210 0.00008 0.00087 -0.00013 0.00063 1.90272 A52 1.95374 -0.00013 -0.00093 -0.00024 -0.00119 1.95256 A53 1.94710 0.00002 -0.00005 0.00027 0.00026 1.94736 A54 1.79488 -0.00000 0.00027 0.00014 0.00062 1.79550 A55 1.93814 -0.00004 -0.00024 -0.00022 -0.00048 1.93766 A56 1.92248 0.00007 0.00010 0.00015 0.00017 1.92265 A57 2.14821 -0.00003 -0.00020 -0.00011 -0.00031 2.14790 A58 2.13940 0.00010 0.00029 0.00017 0.00045 2.13985 A59 1.99543 -0.00006 -0.00007 -0.00005 -0.00012 1.99531 A60 2.10186 0.00002 -0.00004 -0.00002 -0.00007 2.10179 A61 2.21795 -0.00001 -0.00002 0.00001 -0.00000 2.21794 A62 1.96338 -0.00001 0.00006 0.00001 0.00007 1.96345 A63 2.15777 0.00007 0.00007 0.00009 0.00017 2.15794 A64 1.99806 0.00001 0.00007 0.00007 0.00014 1.99821 A65 2.12733 -0.00009 -0.00015 -0.00017 -0.00032 2.12701 A66 2.09535 -0.00004 -0.00008 -0.00006 -0.00013 2.09521 A67 2.06649 0.00002 0.00005 0.00001 0.00006 2.06655 A68 2.12132 0.00002 0.00003 0.00005 0.00008 2.12140 D1 -2.76765 0.00037 0.11999 0.00119 0.12118 -2.64647 D2 -0.92630 0.00055 0.12499 0.00038 0.12541 -0.80089 D3 1.34076 0.00008 0.12352 0.00046 0.12394 1.46469 D4 -2.18412 -0.00055 -0.11367 0.00510 -0.10854 -2.29266 D5 2.25269 0.00033 -0.11625 0.00517 -0.11109 2.14160 D6 -0.07606 0.00032 -0.11086 0.00550 -0.10539 -0.18144 D7 0.77700 -0.00030 -0.01257 -0.00318 -0.01572 0.76128 D8 2.58498 -0.00009 -0.01714 -0.00189 -0.01902 2.56595 D9 -1.39863 -0.00013 -0.02001 -0.00253 -0.02257 -1.42120 D10 -1.58740 -0.00021 -0.15823 0.00427 -0.15391 -1.74131 D11 2.82669 -0.00032 -0.15700 0.00380 -0.15331 2.67338 D12 0.61478 -0.00033 -0.16033 0.00378 -0.15649 0.45828 D13 -0.49686 0.00002 -0.01504 0.00217 -0.01285 -0.50972 D14 1.37253 0.00011 -0.01175 0.00255 -0.00920 1.36332 D15 -2.67656 0.00042 -0.01292 0.00220 -0.01074 -2.68730 D16 -1.33904 -0.00020 -0.03099 -0.00606 -0.03707 -1.37611 D17 3.02509 -0.00004 -0.02110 -0.00562 -0.02672 2.99837 D18 0.81949 -0.00041 -0.02345 -0.00538 -0.02882 0.79067 D19 2.38420 -0.00031 0.08663 -0.00894 0.07767 2.46188 D20 0.27645 -0.00031 0.09180 -0.00984 0.08197 0.35841 D21 -1.81622 -0.00009 0.08895 -0.00883 0.08012 -1.73610 D22 -2.38168 0.00005 0.00120 -0.00276 -0.00161 -2.38329 D23 -0.42599 0.00005 0.00174 -0.00291 -0.00111 -0.42710 D24 1.76239 -0.00003 0.00107 -0.00305 -0.00198 1.76041 D25 -2.64316 0.00004 0.01431 0.00076 0.01514 -2.62802 D26 1.66652 0.00007 0.01397 0.00079 0.01467 1.68119 D27 -0.49684 0.00005 0.01455 0.00057 0.01514 -0.48170 D28 -2.32230 -0.00022 0.00100 0.00015 0.00111 -2.32119 D29 -0.09514 -0.00008 0.00066 0.00044 0.00102 -0.09412 D30 1.94569 -0.00012 0.00100 0.00006 0.00105 1.94674 D31 2.51169 -0.00027 -0.00271 -0.00163 -0.00430 2.50739 D32 0.38470 0.00006 -0.00238 -0.00069 -0.00297 0.38173 D33 -1.66426 -0.00009 -0.00312 -0.00091 -0.00402 -1.66828 D34 1.17636 -0.00001 -0.00343 -0.00049 -0.00388 1.17248 D35 -0.96286 -0.00012 -0.00354 -0.00089 -0.00448 -0.96734 D36 -3.03931 -0.00006 -0.00338 -0.00054 -0.00392 -3.04323 D37 -1.85158 0.00005 0.00144 -0.00068 0.00080 -1.85078 D38 2.29239 -0.00006 0.00133 -0.00108 0.00020 2.29258 D39 0.21593 0.00000 0.00149 -0.00073 0.00076 0.21669 D40 0.09191 -0.00001 0.00403 -0.00023 0.00380 0.09570 D41 -3.06732 0.00011 0.00466 0.00051 0.00516 -3.06215 D42 3.11869 -0.00008 -0.00090 -0.00002 -0.00092 3.11776 D43 -0.04053 0.00004 -0.00027 0.00072 0.00044 -0.04009 D44 3.06724 -0.00005 -0.00425 0.00012 -0.00414 3.06310 D45 -0.08082 -0.00006 -0.00469 -0.00006 -0.00475 -0.08557 D46 0.04093 0.00001 0.00071 -0.00007 0.00064 0.04157 D47 -3.10714 -0.00000 0.00028 -0.00025 0.00003 -3.10710 D48 -3.13651 0.00006 -0.00031 0.00028 -0.00004 -3.13655 D49 0.02261 -0.00006 -0.00093 -0.00046 -0.00139 0.02122 D50 -0.00988 0.00007 0.00133 0.00048 0.00180 -0.00808 D51 -3.13394 -0.00005 0.00071 -0.00026 0.00045 -3.13349 D52 3.13853 0.00003 0.00050 0.00105 0.00155 3.14008 D53 -0.00166 0.00004 0.00154 -0.00041 0.00113 -0.00054 D54 0.01204 0.00002 -0.00115 0.00084 -0.00031 0.01173 D55 -3.12815 0.00002 -0.00012 -0.00062 -0.00073 -3.12889 D56 1.20316 -0.00008 0.00006 -0.00065 -0.00066 1.20250 D57 -3.01993 -0.00016 0.00034 -0.00108 -0.00066 -3.02059 D58 -0.90696 -0.00012 0.00008 -0.00083 -0.00073 -0.90769 D59 -2.97512 0.00003 -0.00450 0.00008 -0.00451 -2.97963 D60 -0.91502 -0.00004 -0.00422 -0.00035 -0.00451 -0.91953 D61 1.19794 -0.00000 -0.00448 -0.00010 -0.00457 1.19337 D62 -0.85899 -0.00003 -0.00462 0.00006 -0.00464 -0.86363 D63 1.20110 -0.00011 -0.00434 -0.00037 -0.00464 1.19647 D64 -2.96912 -0.00007 -0.00460 -0.00011 -0.00471 -2.97382 D65 1.80047 -0.00001 0.00156 -0.00017 0.00140 1.80187 D66 -0.22786 0.00007 0.00130 0.00001 0.00128 -0.22658 D67 -2.35166 0.00004 0.00160 0.00003 0.00163 -2.35003 D68 -2.32885 -0.00004 0.00152 0.00026 0.00178 -2.32706 D69 1.92602 0.00005 0.00126 0.00043 0.00166 1.92768 D70 -0.19779 0.00002 0.00156 0.00045 0.00202 -0.19577 D71 -0.27135 -0.00006 0.00125 0.00010 0.00134 -0.27001 D72 -2.29967 0.00002 0.00099 0.00027 0.00121 -2.29846 D73 1.85971 -0.00001 0.00129 0.00030 0.00157 1.86128 D74 -2.58027 0.00009 0.00350 0.00088 0.00438 -2.57589 D75 -0.50463 -0.00002 0.00299 0.00062 0.00362 -0.50101 D76 1.55124 0.00004 0.00314 0.00078 0.00394 1.55518 D77 1.60685 0.00004 0.00252 0.00149 0.00401 1.61085 D78 -2.60070 -0.00007 0.00201 0.00123 0.00325 -2.59745 D79 -0.54483 -0.00001 0.00216 0.00138 0.00357 -0.54126 D80 -0.51630 0.00003 0.00366 0.00090 0.00458 -0.51172 D81 1.55934 -0.00008 0.00315 0.00064 0.00382 1.56317 D82 -2.66797 -0.00002 0.00330 0.00079 0.00414 -2.66383 D83 0.47831 -0.00007 -0.00285 -0.00047 -0.00331 0.47500 D84 -1.56091 -0.00010 -0.00360 -0.00029 -0.00385 -1.56476 D85 2.65539 -0.00008 -0.00350 -0.00018 -0.00371 2.65168 D86 2.47341 -0.00000 -0.00185 -0.00058 -0.00237 2.47104 D87 0.43420 -0.00003 -0.00260 -0.00040 -0.00291 0.43129 D88 -1.63269 -0.00001 -0.00250 -0.00029 -0.00277 -1.63545 D89 -1.69493 0.00004 -0.00211 -0.00040 -0.00249 -1.69743 D90 2.54904 0.00001 -0.00286 -0.00022 -0.00304 2.54600 D91 0.48215 0.00003 -0.00276 -0.00012 -0.00289 0.47926 D92 3.14119 0.00002 0.00013 -0.00051 -0.00038 3.14080 D93 -0.00810 0.00000 0.00041 -0.00099 -0.00058 -0.00868 D94 -0.00192 0.00001 -0.00099 0.00107 0.00008 -0.00184 D95 3.13198 -0.00001 -0.00071 0.00059 -0.00012 3.13186 D96 -0.01766 -0.00003 -0.00001 -0.00089 -0.00091 -0.01857 D97 3.13187 -0.00001 -0.00030 -0.00040 -0.00071 3.13116 D98 3.13086 -0.00002 0.00046 -0.00071 -0.00025 3.13061 D99 -0.00279 -0.00000 0.00016 -0.00022 -0.00005 -0.00284 Item Value Threshold Converged? Maximum Force 0.001014 0.002500 YES RMS Force 0.000181 0.001667 YES Maximum Displacement 0.665086 0.010000 NO RMS Displacement 0.126163 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.900089 0.000000 3 O 1.670337 1.623112 0.000000 4 O 1.592685 4.009625 2.496133 0.000000 5 O 1.592930 3.141375 2.555498 2.490142 0.000000 6 O 3.720721 1.593303 2.560671 4.959663 4.305749 7 O 4.085423 1.604454 2.523113 4.768627 4.309741 8 O 6.810447 8.624346 7.065475 5.452473 7.940219 9 O 5.380921 7.491323 5.922215 4.409898 6.726504 10 O 4.499081 6.566182 5.026200 2.914880 5.206737 11 O 1.475145 3.609885 2.610406 2.615605 2.651787 12 O 3.178763 1.482390 2.587033 4.435362 2.685688 13 O 6.139921 8.795443 7.257863 4.786197 6.615659 14 O 9.514635 11.764363 10.445314 8.121575 9.397799 15 N 6.645237 8.825494 7.323149 5.071568 7.105765 16 N 7.663154 10.113045 8.678767 6.245212 7.792597 17 C 2.644091 5.286269 3.716904 1.448857 3.642754 18 C 5.873925 7.917716 6.369791 4.303438 6.607275 19 C 3.820494 6.044418 4.426541 2.417680 4.883760 20 C 6.224058 8.390961 6.782769 4.789127 7.211972 21 C 5.051701 7.398631 5.777255 3.795080 6.166533 22 C 6.663299 9.133373 7.627496 5.192965 7.019205 23 C 8.573516 10.813745 9.443618 7.118352 8.592748 24 C 7.575654 9.514188 8.102528 6.000107 7.886340 25 C 8.467943 10.456631 9.099261 6.937572 8.584397 26 H 2.157707 2.623282 2.596886 3.313156 0.989918 27 H 3.772105 2.174445 2.580088 4.846928 4.678952 28 H 4.268628 2.165622 2.862282 4.758834 4.241403 29 H 6.631928 8.414763 6.865970 5.422334 7.897295 30 H 5.993725 8.220038 6.669693 5.112505 7.318260 31 H 7.919897 10.495745 9.080891 6.609603 7.978680 32 H 2.684816 5.329685 3.812342 2.088283 3.915872 33 H 3.191763 5.974995 4.491188 2.067886 3.788634 34 H 6.428938 8.153969 6.669244 4.875786 7.171819 35 H 3.814490 5.602134 4.015590 2.605317 5.053688 36 H 7.065925 9.376033 7.759630 5.643396 7.986267 37 H 5.200480 7.799706 6.197139 4.028485 6.182413 38 H 7.731103 9.406769 8.036387 6.158392 8.114399 39 H 9.283263 11.100084 9.808715 7.765031 9.330769 6 7 8 9 10 6 O 0.000000 7 O 2.493553 0.000000 8 O 9.135731 8.752062 0.000000 9 O 7.727463 8.040189 2.636323 0.000000 10 O 7.503154 6.844570 3.198868 3.550968 0.000000 11 O 3.845618 4.987422 7.126058 5.205848 5.265504 12 O 2.591564 2.632881 9.551597 8.365025 7.148244 13 O 9.657740 9.422371 4.339322 4.280830 3.032442 14 O 12.992487 12.070994 7.489472 8.542951 6.084159 15 N 9.833304 9.059867 3.586400 4.789118 2.355605 16 N 11.198794 10.557538 5.638603 6.338130 4.193509 17 C 6.006549 6.084309 4.567958 3.254136 2.408861 18 C 8.794033 8.106388 2.385105 3.622288 1.415734 19 C 6.735185 6.521184 3.101083 2.415449 1.429624 20 C 9.026147 8.704974 1.414638 2.466964 2.395149 21 C 7.916670 7.940084 2.426397 1.428299 2.374173 22 C 10.122734 9.587351 4.390524 4.977949 2.983119 23 C 11.998760 11.094411 6.302101 7.408665 4.917405 24 C 10.629328 9.566701 4.415121 6.021807 3.317975 25 C 11.651969 10.541032 5.677466 7.188332 4.467097 26 H 3.799781 3.861676 8.740879 7.505426 6.070402 27 H 0.971769 2.846785 8.532734 7.093234 7.200811 28 H 3.370599 0.972515 8.779393 8.284483 6.663744 29 H 8.765487 8.617307 0.976977 1.978453 3.624800 30 H 8.378148 8.868168 3.183885 0.969246 4.297882 31 H 11.555051 11.066168 6.334766 6.727516 4.869878 32 H 5.776474 6.290983 4.904049 3.004152 3.348979 33 H 6.802467 6.833056 4.989728 3.836126 2.584717 34 H 9.039426 8.129426 2.335280 4.182737 2.066349 35 H 6.173964 5.923464 3.069294 2.450171 2.079256 36 H 10.010149 9.751084 2.079301 3.063489 3.238413 37 H 8.336522 8.504106 3.317283 2.091446 2.880467 38 H 10.506755 9.287796 4.229617 6.138507 3.441201 39 H 12.346097 11.063729 6.430996 8.128939 5.322580 11 12 13 14 15 11 O 0.000000 12 O 3.905499 0.000000 13 O 6.470236 9.082081 0.000000 14 O 10.274247 11.792043 4.569201 0.000000 15 N 7.348680 9.268430 2.307494 4.061708 0.000000 16 N 8.270845 10.260641 2.283806 2.286896 2.334834 17 C 3.010139 5.752506 3.672640 7.570670 4.362236 18 C 6.524699 8.552258 2.799396 5.528273 1.469562 19 C 4.267282 6.741201 3.385704 7.210731 3.475253 20 C 6.545645 9.133386 2.928774 6.421684 2.564275 21 C 5.156452 8.108524 2.945635 7.163548 3.459990 22 C 7.213476 9.421328 1.223239 3.591437 1.399877 23 C 9.336621 10.948138 3.618950 1.218571 2.846232 24 C 8.436488 9.929772 3.548945 3.576273 1.383230 25 C 9.349946 10.728076 4.069993 2.395668 2.408756 26 H 3.052410 1.810943 7.601796 10.290692 8.022179 27 H 3.760611 3.397567 9.399478 12.914061 9.553624 28 H 5.380646 2.804196 9.267451 11.582473 8.765763 29 H 6.772877 9.405615 4.746417 8.285727 4.368503 30 H 5.636692 9.039226 4.410781 8.774650 5.243404 31 H 8.416181 10.546768 2.470466 2.482419 3.241108 32 H 2.481310 5.846455 4.252011 8.437696 5.223685 33 H 3.555832 6.213730 2.986576 6.801518 4.044706 34 H 7.179884 8.885985 3.843561 5.920227 2.052413 35 H 4.271276 6.507456 4.442670 8.110025 4.231525 36 H 7.304007 10.050558 2.694847 6.026487 2.636700 37 H 5.175320 8.349283 2.326649 6.830242 3.577992 38 H 8.660394 9.933899 4.385069 4.508260 2.081578 39 H 10.245617 11.362977 5.151531 2.704135 3.389569 16 17 18 19 20 16 N 0.000000 17 C 5.480558 0.000000 18 C 3.694525 3.580682 0.000000 19 C 5.122557 1.514029 2.346971 0.000000 20 C 4.403249 3.728599 1.546159 2.412895 0.000000 21 C 4.956120 2.535703 2.433756 1.537310 1.548513 22 C 1.378987 4.306375 2.475858 3.803377 3.093518 23 C 1.414123 6.535710 4.312542 6.063880 5.247558 24 C 2.675172 5.518733 2.467239 4.617602 3.693954 25 C 2.385534 6.482435 3.731459 5.765037 4.867099 26 H 8.746409 4.535547 7.482419 5.728247 8.092929 27 H 11.040715 5.744094 8.419039 6.329963 8.525842 28 H 10.209343 6.141443 7.918420 6.542669 8.677802 29 H 6.319321 4.488013 3.103802 3.122061 1.920624 30 H 6.543515 3.842526 4.244424 3.206533 2.922721 31 H 1.014229 5.783543 4.493874 5.631105 5.023920 32 H 6.269857 1.093757 4.369368 2.148076 4.167468 33 H 4.724869 1.093470 3.631065 2.147025 3.898784 34 H 4.386142 4.369229 1.094329 3.027964 2.144823 35 H 6.095825 2.149679 2.904492 1.099109 2.886773 36 H 4.042341 4.470056 2.204198 3.336787 1.096927 37 H 4.552562 2.613504 2.957997 2.180495 2.179552 38 H 3.756892 5.811610 2.578992 4.751244 3.843058 39 H 3.376433 7.422989 4.591975 6.673403 5.767905 21 22 23 24 25 21 C 0.000000 22 C 3.587141 0.000000 23 C 6.030755 2.518527 0.000000 24 C 4.754223 2.418613 2.429658 0.000000 25 C 5.865933 2.846832 1.454847 1.349360 0.000000 26 H 7.040085 7.985973 9.501921 8.752319 9.452019 27 H 7.419878 9.891525 11.871160 10.391815 11.483679 28 H 8.026653 9.324617 10.646071 9.158402 10.063969 29 H 2.313053 5.013348 7.103821 5.310569 6.568429 30 H 1.962788 5.238735 7.692912 6.522525 7.608693 31 H 5.379143 2.028711 2.072016 3.689305 3.305925 32 H 2.723023 5.071829 7.418498 6.455381 7.432466 33 H 2.848161 3.685626 5.850183 5.217493 6.005754 34 H 3.234623 3.338442 4.712479 2.462350 3.811395 35 H 2.157637 4.775706 6.935136 5.229045 6.466152 36 H 2.215552 2.871759 4.925930 3.738627 4.723642 37 H 1.090320 3.269057 5.785790 4.954299 5.888589 38 H 5.003759 3.359517 3.431938 1.084458 2.131203 39 H 6.840624 3.928362 2.187114 2.125508 1.081590 26 27 28 29 30 26 H 0.000000 27 H 4.352088 0.000000 28 H 3.830289 3.762199 0.000000 29 H 8.665066 8.097527 8.752586 0.000000 30 H 8.112456 7.739067 9.142893 2.508718 0.000000 31 H 8.940022 11.426926 10.742696 6.930381 6.821453 32 H 4.723700 5.436917 6.506077 4.610800 3.443311 33 H 4.759516 6.638444 6.796344 5.035894 4.264704 34 H 7.981028 8.636913 7.902426 3.185452 4.880001 35 H 5.775385 5.671127 6.025404 2.932248 3.386032 36 H 8.905083 9.518336 9.710603 2.565028 3.200544 37 H 7.104254 7.906902 8.579320 3.243105 2.186034 38 H 8.922505 10.235450 8.866662 5.162670 6.736925 39 H 10.154885 12.199210 10.522996 7.360797 8.583117 31 32 33 34 35 31 H 0.000000 32 H 6.478143 0.000000 33 H 4.904849 1.792814 0.000000 34 H 5.284060 5.161068 4.562608 0.000000 35 H 6.668360 2.536455 3.051611 3.246553 0.000000 36 H 4.575740 4.849922 4.432908 2.818633 3.932803 37 H 4.786552 2.705394 2.549348 3.932929 3.033837 38 H 4.770521 6.752274 5.698881 2.100702 5.148393 39 H 4.219403 8.403240 6.985077 4.472321 7.292192 36 37 38 39 36 H 0.000000 37 H 2.395732 0.000000 38 H 4.068735 5.416792 0.000000 39 H 5.648165 6.928863 2.487821 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.783340 -0.334110 -0.965135 2 15 0 -5.151304 -0.645093 0.680025 3 8 0 -3.660122 -0.055309 0.428977 4 8 0 -1.305504 -0.238522 -0.379039 5 8 0 -2.969802 -1.898396 -1.201071 6 8 0 -6.145389 0.557216 0.356201 7 8 0 -5.232253 -0.740706 2.279581 8 8 0 2.539460 3.188903 1.409389 9 8 0 0.902635 3.571003 -0.621621 10 8 0 1.345531 0.306401 0.703365 11 8 0 -3.138300 0.611438 -2.040308 12 8 0 -5.411585 -1.889213 -0.082798 13 8 0 3.302182 0.166223 -1.609116 14 8 0 6.322046 -3.027817 -0.361667 15 7 0 3.659255 -0.132695 0.650900 16 7 0 4.803069 -1.415344 -0.929590 17 6 0 -0.301806 0.576138 -1.033337 18 6 0 2.618982 0.836898 1.021483 19 6 0 0.543394 1.268719 0.014638 20 6 0 2.722722 2.238731 0.377502 21 6 0 1.521453 2.283924 -0.598614 22 6 0 3.874174 -0.421929 -0.701804 23 6 0 5.532331 -2.178184 0.011684 24 6 0 4.312325 -0.848156 1.638291 25 6 0 5.215338 -1.818363 1.385228 26 1 0 -3.909626 -2.172386 -1.054110 27 1 0 -5.763940 1.435330 0.522777 28 1 0 -4.768005 -1.523672 2.621957 29 1 0 1.943099 3.866186 1.035055 30 1 0 1.262248 4.069672 -1.370917 31 1 0 4.973078 -1.629035 -1.906368 32 1 0 -0.789680 1.320643 -1.668944 33 1 0 0.326125 -0.082323 -1.639809 34 1 0 2.714026 0.966158 2.103987 35 1 0 -0.107835 1.793150 0.728019 36 1 0 3.684344 2.385788 -0.129358 37 1 0 1.835100 1.971983 -1.595166 38 1 0 4.046444 -0.563265 2.650315 39 1 0 5.713343 -2.350357 2.184483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3403121 0.0774961 0.0713779 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2761.2992274025 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45146078 A.U. after 12 cycles Convg = 0.9551D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006419612 RMS 0.000604692 Step number 41 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.26D-01 RLast= 4.23D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00150 0.00220 0.00279 0.00330 0.00388 Eigenvalues --- 0.00538 0.00863 0.01157 0.01451 0.01899 Eigenvalues --- 0.02470 0.02598 0.02639 0.02663 0.02745 Eigenvalues --- 0.02820 0.02901 0.02998 0.03429 0.03613 Eigenvalues --- 0.03977 0.04275 0.04703 0.05296 0.05381 Eigenvalues --- 0.05468 0.05488 0.05652 0.05810 0.05866 Eigenvalues --- 0.06002 0.06566 0.06669 0.07643 0.07937 Eigenvalues --- 0.08692 0.10899 0.11774 0.13475 0.13963 Eigenvalues --- 0.14830 0.15110 0.15171 0.15413 0.15843 Eigenvalues --- 0.15928 0.15984 0.16004 0.16026 0.16220 Eigenvalues --- 0.16367 0.16619 0.17155 0.17969 0.18532 Eigenvalues --- 0.18934 0.19949 0.20585 0.21609 0.22236 Eigenvalues --- 0.22425 0.22553 0.23123 0.23665 0.24157 Eigenvalues --- 0.24586 0.24681 0.25041 0.25678 0.26659 Eigenvalues --- 0.28232 0.28676 0.30802 0.33646 0.33903 Eigenvalues --- 0.34265 0.34312 0.34442 0.34869 0.37117 Eigenvalues --- 0.37668 0.39267 0.41465 0.45328 0.46400 Eigenvalues --- 0.48544 0.49301 0.50396 0.51167 0.51806 Eigenvalues --- 0.52202 0.54020 0.55435 0.57290 0.61003 Eigenvalues --- 0.61150 0.62587 0.65029 0.68167 0.76497 Eigenvalues --- 0.77129 0.78551 0.84426 0.91721 0.93792 Eigenvalues --- 0.94718 0.95219 0.99011 0.99955 1.02928 Eigenvalues --- 1.103711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.55337 0.62351 -0.18577 -0.10666 0.31649 DIIS coeff's: -0.61389 0.54722 -0.39000 0.28452 -0.22721 DIIS coeff's: 0.07777 -0.02338 0.10277 0.01576 -0.14341 DIIS coeff's: -0.00940 0.17831 Cosine: 0.672 > 0.000 Length: 0.668 GDIIS step was calculated using 17 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.03966246 RMS(Int)= 0.00036786 Iteration 2 RMS(Cart)= 0.00126794 RMS(Int)= 0.00002046 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15648 0.00257 0.00153 0.00045 0.00199 3.15846 R2 3.00974 0.00006 -0.00086 -0.00029 -0.00115 3.00859 R3 3.01020 -0.00135 -0.00078 -0.00052 -0.00129 3.00891 R4 2.78762 0.00034 0.00005 0.00014 0.00019 2.78781 R5 3.06724 0.00107 -0.00051 -0.00023 -0.00074 3.06650 R6 3.01091 -0.00014 0.00013 0.00057 0.00070 3.01161 R7 3.03198 -0.00051 -0.00012 0.00027 0.00015 3.03213 R8 2.80131 0.00059 -0.00001 0.00004 0.00003 2.80134 R9 2.73794 0.00020 -0.00010 0.00030 0.00020 2.73814 R10 1.87067 0.00119 -0.00026 -0.00016 -0.00041 1.87026 R11 1.83638 0.00013 -0.00024 0.00004 -0.00019 1.83618 R12 1.83779 0.00011 -0.00009 0.00001 -0.00008 1.83771 R13 2.67328 0.00049 -0.00072 0.00016 -0.00055 2.67272 R14 1.84622 0.00004 -0.00019 0.00010 -0.00009 1.84613 R15 2.69909 -0.00017 0.00031 -0.00030 0.00001 2.69911 R16 1.83161 0.00006 -0.00010 0.00005 -0.00005 1.83156 R17 2.67535 -0.00007 0.00008 -0.00019 -0.00011 2.67524 R18 2.70160 0.00022 -0.00045 -0.00014 -0.00057 2.70103 R19 2.31159 -0.00002 0.00004 -0.00008 -0.00004 2.31155 R20 2.30277 0.00003 0.00000 -0.00002 -0.00002 2.30275 R21 2.77707 -0.00001 -0.00016 0.00004 -0.00012 2.77695 R22 2.64538 0.00005 0.00007 0.00014 0.00021 2.64559 R23 2.61393 -0.00007 0.00007 -0.00008 -0.00002 2.61391 R24 2.60591 0.00011 -0.00017 -0.00003 -0.00019 2.60571 R25 2.67231 0.00007 -0.00012 0.00009 -0.00004 2.67227 R26 1.91662 0.00003 -0.00005 0.00000 -0.00005 1.91657 R27 2.86110 -0.00002 0.00044 -0.00006 0.00039 2.86149 R28 2.06690 -0.00000 -0.00008 -0.00003 -0.00011 2.06679 R29 2.06636 0.00004 -0.00017 -0.00004 -0.00021 2.06615 R30 2.92182 -0.00010 0.00031 0.00018 0.00048 2.92230 R31 2.06798 0.00004 -0.00007 0.00005 -0.00002 2.06796 R32 2.90509 -0.00008 -0.00007 0.00007 0.00001 2.90510 R33 2.07701 -0.00007 0.00009 0.00005 0.00014 2.07715 R34 2.92626 -0.00018 0.00018 -0.00008 0.00009 2.92635 R35 2.07289 -0.00007 0.00030 -0.00009 0.00021 2.07310 R36 2.06041 0.00012 -0.00035 0.00024 -0.00011 2.06030 R37 2.74926 0.00013 -0.00022 0.00002 -0.00020 2.74906 R38 2.54992 0.00002 -0.00002 0.00002 0.00000 2.54992 R39 2.04933 0.00004 -0.00007 0.00001 -0.00007 2.04926 R40 2.04391 0.00002 -0.00003 -0.00001 -0.00004 2.04387 A1 1.74153 -0.00115 0.00155 0.00146 0.00301 1.74454 A2 1.79886 0.00218 -0.00028 -0.00037 -0.00066 1.79819 A3 1.95523 -0.00035 -0.00266 -0.00039 -0.00306 1.95217 A4 1.79472 -0.00046 -0.00111 -0.00139 -0.00250 1.79222 A5 2.04095 -0.00027 0.00092 0.00018 0.00110 2.04205 A6 2.08672 0.00010 0.00158 0.00058 0.00217 2.08889 A7 1.84167 -0.00034 0.00309 -0.00048 0.00260 1.84427 A8 1.79487 -0.00044 -0.00182 0.00023 -0.00159 1.79328 A9 1.96782 0.00185 -0.00097 0.00058 -0.00040 1.96743 A10 1.78863 -0.00010 0.00019 0.00030 0.00045 1.78908 A11 2.00334 -0.00049 -0.00059 -0.00010 -0.00070 2.00263 A12 2.04221 -0.00062 0.00039 -0.00054 -0.00012 2.04210 A13 2.15399 0.00642 -0.00768 0.00046 -0.00722 2.14677 A14 2.10640 0.00010 0.00149 0.00039 0.00188 2.10828 A15 1.94008 0.00011 -0.00126 0.00004 -0.00122 1.93886 A16 1.98464 -0.00029 0.00066 -0.00096 -0.00030 1.98434 A17 1.95505 -0.00006 0.00007 -0.00060 -0.00053 1.95453 A18 1.83923 0.00015 0.00055 0.00004 0.00058 1.83981 A19 1.89160 0.00002 0.00019 -0.00021 -0.00002 1.89158 A20 1.93983 -0.00019 0.00029 -0.00009 0.00035 1.94018 A21 2.08137 -0.00004 -0.00002 -0.00008 -0.00010 2.08126 A22 2.08917 -0.00002 0.00021 0.00011 0.00031 2.08949 A23 2.10647 0.00005 -0.00006 0.00001 -0.00006 2.10641 A24 2.24726 -0.00001 -0.00001 0.00002 0.00001 2.24727 A25 2.00841 0.00000 0.00003 0.00003 0.00007 2.00847 A26 2.02745 0.00001 -0.00003 -0.00005 -0.00008 2.02737 A27 1.90853 0.00026 0.00064 0.00073 0.00138 1.90991 A28 1.91364 -0.00012 0.00004 0.00037 0.00043 1.91406 A29 1.88567 -0.00010 -0.00119 -0.00106 -0.00225 1.88342 A30 1.91758 -0.00001 0.00057 0.00015 0.00073 1.91831 A31 1.91642 -0.00001 -0.00057 -0.00003 -0.00060 1.91583 A32 1.92169 -0.00002 0.00045 -0.00017 0.00028 1.92196 A33 1.91011 -0.00015 0.00025 0.00020 0.00044 1.91055 A34 1.88231 0.00013 -0.00046 0.00015 -0.00025 1.88206 A35 1.92267 0.00005 0.00014 -0.00042 -0.00031 1.92236 A36 2.03272 0.00002 -0.00021 -0.00001 -0.00025 2.03247 A37 1.83993 0.00002 -0.00009 0.00018 0.00009 1.84002 A38 1.87453 -0.00006 0.00043 -0.00016 0.00027 1.87480 A39 1.91640 0.00010 -0.00023 -0.00021 -0.00045 1.91595 A40 1.85431 0.00002 0.00004 0.00015 0.00028 1.85459 A41 1.91871 -0.00007 0.00042 -0.00019 0.00020 1.91891 A42 1.96182 -0.00022 0.00112 -0.00080 0.00028 1.96209 A43 1.91427 0.00010 -0.00063 0.00084 0.00022 1.91449 A44 1.89735 0.00005 -0.00070 0.00018 -0.00052 1.89684 A45 1.87179 -0.00005 -0.00000 0.00007 0.00006 1.87185 A46 1.91740 0.00006 0.00066 -0.00032 0.00034 1.91774 A47 1.93968 0.00001 -0.00043 0.00036 -0.00006 1.93962 A48 1.81003 -0.00000 0.00000 -0.00008 -0.00003 1.81000 A49 1.95285 0.00005 -0.00044 0.00010 -0.00036 1.95248 A50 1.96588 -0.00006 0.00024 -0.00015 0.00007 1.96594 A51 1.90272 0.00001 0.00005 -0.00012 -0.00011 1.90261 A52 1.95256 -0.00007 0.00054 -0.00031 0.00023 1.95279 A53 1.94736 -0.00001 -0.00026 0.00033 0.00009 1.94745 A54 1.79550 0.00002 -0.00018 0.00001 -0.00009 1.79541 A55 1.93766 0.00001 0.00033 -0.00031 -0.00000 1.93766 A56 1.92265 0.00004 -0.00045 0.00035 -0.00013 1.92252 A57 2.14790 -0.00002 0.00013 -0.00012 0.00001 2.14791 A58 2.13985 0.00005 -0.00019 0.00016 -0.00002 2.13983 A59 1.99531 -0.00003 0.00005 -0.00004 0.00001 1.99532 A60 2.10179 0.00001 -0.00005 -0.00003 -0.00008 2.10171 A61 2.21794 -0.00000 0.00002 0.00003 0.00005 2.21799 A62 1.96345 -0.00001 0.00003 0.00000 0.00003 1.96349 A63 2.15794 0.00001 -0.00009 0.00006 -0.00004 2.15790 A64 1.99821 0.00002 -0.00012 0.00007 -0.00005 1.99816 A65 2.12701 -0.00003 0.00022 -0.00012 0.00009 2.12711 A66 2.09521 -0.00001 0.00009 -0.00004 0.00005 2.09527 A67 2.06655 0.00000 -0.00002 0.00001 -0.00001 2.06654 A68 2.12140 0.00001 -0.00007 0.00002 -0.00005 2.12135 D1 -2.64647 -0.00133 -0.03411 0.00137 -0.03274 -2.67921 D2 -0.80089 -0.00161 -0.03493 0.00024 -0.03467 -0.83556 D3 1.46469 -0.00014 -0.03482 0.00046 -0.03438 1.43031 D4 -2.29266 0.00134 0.03264 0.00610 0.03876 -2.25390 D5 2.14160 -0.00052 0.03280 0.00642 0.03922 2.18081 D6 -0.18144 -0.00003 0.03094 0.00673 0.03766 -0.14379 D7 0.76128 0.00063 0.00388 -0.00313 0.00077 0.76205 D8 2.56595 -0.00010 0.00513 -0.00209 0.00305 2.56901 D9 -1.42120 -0.00084 0.00666 -0.00269 0.00395 -1.41725 D10 -1.74131 -0.00016 0.04431 0.00443 0.04877 -1.69253 D11 2.67338 0.00021 0.04391 0.00418 0.04802 2.72139 D12 0.45828 0.00017 0.04513 0.00434 0.04950 0.50778 D13 -0.50972 0.00090 0.00383 0.00281 0.00664 -0.50308 D14 1.36332 0.00028 0.00287 0.00302 0.00590 1.36922 D15 -2.68730 -0.00090 0.00317 0.00249 0.00565 -2.68165 D16 -1.37611 -0.00085 0.00745 -0.00706 0.00037 -1.37574 D17 2.99837 -0.00032 0.00464 -0.00672 -0.00206 2.99631 D18 0.79067 0.00080 0.00503 -0.00647 -0.00144 0.78923 D19 2.46188 -0.00010 -0.02696 -0.01030 -0.03727 2.42461 D20 0.35841 -0.00018 -0.02813 -0.01116 -0.03929 0.31913 D21 -1.73610 -0.00002 -0.02799 -0.01054 -0.03852 -1.77462 D22 -2.38329 0.00006 0.00297 -0.00197 0.00097 -2.38231 D23 -0.42710 0.00005 0.00329 -0.00218 0.00113 -0.42597 D24 1.76041 0.00003 0.00378 -0.00236 0.00142 1.76183 D25 -2.62802 0.00001 -0.00355 0.00111 -0.00240 -2.63043 D26 1.68119 0.00001 -0.00365 0.00134 -0.00236 1.67884 D27 -0.48170 0.00002 -0.00329 0.00086 -0.00242 -0.48412 D28 -2.32119 -0.00003 0.00176 -0.00029 0.00146 -2.31973 D29 -0.09412 -0.00002 0.00134 -0.00005 0.00126 -0.09286 D30 1.94674 0.00001 0.00167 -0.00038 0.00127 1.94801 D31 2.50739 -0.00017 0.00021 -0.00110 -0.00087 2.50652 D32 0.38173 0.00002 -0.00106 -0.00012 -0.00112 0.38061 D33 -1.66828 -0.00001 -0.00047 -0.00032 -0.00077 -1.66905 D34 1.17248 0.00001 -0.00135 0.00024 -0.00109 1.17139 D35 -0.96734 -0.00005 -0.00077 -0.00013 -0.00092 -0.96826 D36 -3.04323 0.00000 -0.00113 -0.00005 -0.00118 -3.04442 D37 -1.85078 0.00003 -0.00250 -0.00007 -0.00254 -1.85332 D38 2.29258 -0.00003 -0.00192 -0.00043 -0.00237 2.29021 D39 0.21669 0.00002 -0.00228 -0.00036 -0.00263 0.21406 D40 0.09570 -0.00001 -0.00081 -0.00005 -0.00087 0.09484 D41 -3.06215 0.00003 -0.00193 0.00048 -0.00146 -3.06361 D42 3.11776 -0.00003 0.00036 0.00026 0.00062 3.11839 D43 -0.04009 0.00001 -0.00077 0.00079 0.00003 -0.04006 D44 3.06310 -0.00002 0.00112 0.00016 0.00127 3.06438 D45 -0.08557 -0.00002 0.00173 -0.00018 0.00154 -0.08403 D46 0.04157 0.00000 -0.00006 -0.00014 -0.00019 0.04138 D47 -3.10710 0.00000 0.00055 -0.00048 0.00007 -3.10703 D48 -3.13655 0.00001 -0.00035 0.00005 -0.00030 -3.13685 D49 0.02122 -0.00002 0.00077 -0.00048 0.00029 0.02151 D50 -0.00808 0.00001 -0.00057 0.00024 -0.00033 -0.00840 D51 -3.13349 -0.00002 0.00055 -0.00029 0.00026 -3.13323 D52 3.14008 -0.00000 -0.00116 0.00097 -0.00019 3.13989 D53 -0.00054 0.00003 0.00006 -0.00047 -0.00040 -0.00094 D54 0.01173 -0.00000 -0.00095 0.00078 -0.00017 0.01156 D55 -3.12889 0.00002 0.00028 -0.00066 -0.00038 -3.12926 D56 1.20250 0.00003 0.00015 -0.00075 -0.00062 1.20188 D57 -3.02059 -0.00001 0.00078 -0.00120 -0.00039 -3.02098 D58 -0.90769 -0.00002 0.00019 -0.00091 -0.00072 -0.90841 D59 -2.97963 0.00004 0.00100 0.00025 0.00122 -2.97841 D60 -0.91953 0.00000 0.00163 -0.00020 0.00145 -0.91808 D61 1.19337 -0.00001 0.00104 0.00009 0.00113 1.19449 D62 -0.86363 -0.00000 0.00156 0.00012 0.00165 -0.86198 D63 1.19647 -0.00004 0.00218 -0.00033 0.00188 1.19835 D64 -2.97382 -0.00005 0.00160 -0.00004 0.00156 -2.97226 D65 1.80187 0.00006 -0.00027 -0.00017 -0.00045 1.80142 D66 -0.22658 0.00002 -0.00102 0.00020 -0.00084 -0.22742 D67 -2.35003 0.00006 -0.00108 0.00038 -0.00070 -2.35073 D68 -2.32706 -0.00002 -0.00047 0.00022 -0.00025 -2.32732 D69 1.92768 -0.00007 -0.00122 0.00059 -0.00065 1.92703 D70 -0.19577 -0.00002 -0.00128 0.00077 -0.00051 -0.19628 D71 -0.27001 -0.00004 -0.00042 0.00033 -0.00010 -0.27011 D72 -2.29846 -0.00008 -0.00116 0.00070 -0.00049 -2.29895 D73 1.86128 -0.00003 -0.00122 0.00088 -0.00035 1.86093 D74 -2.57589 0.00002 -0.00021 0.00061 0.00040 -2.57549 D75 -0.50101 -0.00004 0.00036 0.00021 0.00057 -0.50044 D76 1.55518 0.00002 -0.00012 0.00048 0.00036 1.55554 D77 1.61085 0.00000 -0.00062 0.00123 0.00061 1.61147 D78 -2.59745 -0.00006 -0.00005 0.00082 0.00078 -2.59667 D79 -0.54126 0.00000 -0.00053 0.00109 0.00058 -0.54068 D80 -0.51172 -0.00002 -0.00006 0.00056 0.00052 -0.51120 D81 1.56317 -0.00008 0.00051 0.00015 0.00068 1.56385 D82 -2.66383 -0.00002 0.00003 0.00043 0.00048 -2.66335 D83 0.47500 0.00004 0.00030 -0.00048 -0.00018 0.47482 D84 -1.56476 0.00005 0.00010 -0.00020 -0.00010 -1.56486 D85 2.65168 0.00001 0.00003 -0.00002 0.00001 2.65169 D86 2.47104 0.00001 0.00058 -0.00058 0.00002 2.47106 D87 0.43129 0.00001 0.00038 -0.00031 0.00010 0.43139 D88 -1.63545 -0.00003 0.00032 -0.00012 0.00021 -1.63525 D89 -1.69743 0.00003 0.00018 -0.00060 -0.00041 -1.69783 D90 2.54600 0.00003 -0.00002 -0.00032 -0.00033 2.54567 D91 0.47926 -0.00000 -0.00008 -0.00013 -0.00022 0.47904 D92 3.14080 0.00002 0.00040 -0.00042 -0.00002 3.14078 D93 -0.00868 0.00002 0.00038 -0.00083 -0.00045 -0.00913 D94 -0.00184 -0.00002 -0.00093 0.00113 0.00020 -0.00164 D95 3.13186 -0.00001 -0.00095 0.00072 -0.00023 3.13163 D96 -0.01857 0.00000 0.00097 -0.00091 0.00006 -0.01851 D97 3.13116 0.00000 0.00099 -0.00048 0.00051 3.13167 D98 3.13061 0.00000 0.00032 -0.00053 -0.00022 3.13039 D99 -0.00284 0.00000 0.00033 -0.00011 0.00022 -0.00262 Item Value Threshold Converged? Maximum Force 0.006420 0.002500 NO RMS Force 0.000605 0.001667 YES Maximum Displacement 0.192652 0.010000 NO RMS Displacement 0.039610 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.895019 0.000000 3 O 1.671387 1.622719 0.000000 4 O 1.592078 4.017746 2.499650 0.000000 5 O 1.592246 3.149394 2.555133 2.486645 0.000000 6 O 3.691049 1.593675 2.563182 4.945626 4.290293 7 O 4.093284 1.604534 2.521262 4.799766 4.338640 8 O 6.792603 8.563083 7.010217 5.454273 7.940073 9 O 5.362206 7.421775 5.869845 4.411345 6.724777 10 O 4.495191 6.554690 5.000628 2.915520 5.221137 11 O 1.475247 3.583527 2.608705 2.616049 2.652944 12 O 3.182808 1.482403 2.586369 4.444779 2.699777 13 O 6.148708 8.798977 7.246171 4.782092 6.658597 14 O 9.535796 11.810662 10.453785 8.121633 9.457602 15 N 6.649036 8.827128 7.304465 5.071180 7.137496 16 N 7.679520 10.141037 8.678596 6.243694 7.846367 17 C 2.645055 5.275877 3.704750 1.448962 3.657740 18 C 5.868970 7.898037 6.337943 4.304130 6.624188 19 C 3.809759 6.011719 4.391366 2.419110 4.889040 20 C 6.214728 8.350361 6.741040 4.790274 7.225486 21 C 5.042411 7.355726 5.738364 3.796286 6.178692 22 C 6.673282 9.144730 7.617604 5.190706 7.062888 23 C 8.590820 10.849541 9.445788 7.118433 8.646271 24 C 7.581773 9.525903 8.088145 6.001752 7.919307 25 C 8.480189 10.484053 9.094445 6.939200 8.627470 26 H 2.156099 2.630811 2.595194 3.310126 0.989700 27 H 3.733342 2.174513 2.581665 4.824148 4.655807 28 H 4.290485 2.165312 2.859767 4.806116 4.285854 29 H 6.610183 8.340217 6.804923 5.424038 7.891537 30 H 5.979855 8.153024 6.622466 5.114932 7.323631 31 H 7.939722 10.529108 9.085768 6.607266 8.038894 32 H 2.680408 5.303145 3.795969 2.088635 3.922790 33 H 3.207865 5.987443 4.494582 2.066251 3.827259 34 H 6.419354 8.127255 6.630860 4.876963 7.179956 35 H 3.791328 5.546051 3.962752 2.607613 5.040121 36 H 7.060769 9.340631 7.722189 5.644275 8.008011 37 H 5.199834 7.770951 6.170292 4.029127 6.207669 38 H 7.732509 9.410171 8.015658 6.161098 8.137703 39 H 9.295746 11.131957 9.805295 7.767446 9.372637 6 7 8 9 10 6 O 0.000000 7 O 2.494360 0.000000 8 O 9.042608 8.688768 0.000000 9 O 7.613993 7.965695 2.636922 0.000000 10 O 7.465052 6.852445 3.198409 3.550720 0.000000 11 O 3.779419 4.965771 7.107606 5.185122 5.260669 12 O 2.591310 2.632869 9.513883 8.324649 7.151706 13 O 9.615002 9.444836 4.339852 4.280037 3.031230 14 O 12.999701 12.152445 7.488339 8.541812 6.085603 15 N 9.801282 9.083918 3.586284 4.788966 2.355872 16 N 11.184421 10.613552 5.638040 6.337105 4.194094 17 C 5.960942 6.089128 4.568378 3.254782 2.408404 18 C 8.744614 8.102214 2.385136 3.622641 1.415678 19 C 6.671497 6.499573 3.101182 2.415360 1.429323 20 C 8.948291 8.670241 1.414345 2.467201 2.395093 21 C 7.832331 7.901845 2.426489 1.428306 2.374192 22 C 10.092663 9.621905 4.390597 4.977309 2.982912 23 C 11.996813 11.162579 6.301129 7.407753 4.918750 24 C 10.612527 9.605526 4.414381 6.021742 3.319610 25 C 11.648540 10.600386 5.676416 7.187868 4.468960 26 H 3.790267 3.884601 8.727586 7.491021 6.078619 27 H 0.971667 2.850225 8.422338 6.956738 7.146866 28 H 3.370994 0.972472 8.738615 8.236527 6.694425 29 H 8.656264 8.535157 0.976931 1.979440 3.624059 30 H 8.260949 8.794475 3.182816 0.969222 4.297792 31 H 11.541952 11.127287 6.334278 6.726289 4.870273 32 H 5.709128 6.273767 4.905499 3.005630 3.348780 33 H 6.774530 6.863533 4.989491 3.837580 2.582972 34 H 8.990173 8.116695 2.335783 4.183564 2.066077 35 H 6.095161 5.872376 3.069589 2.449385 2.079189 36 H 9.932289 9.722026 2.079089 3.064016 3.238491 37 H 8.260092 8.482486 3.317164 2.091471 2.880668 38 H 10.488196 9.316620 4.228891 6.138838 3.442967 39 H 12.350879 11.130146 6.429800 8.128567 5.324688 11 12 13 14 15 11 O 0.000000 12 O 3.898974 0.000000 13 O 6.475082 9.116657 0.000000 14 O 10.289802 11.866217 4.568994 0.000000 15 N 7.349405 9.291827 2.307578 4.061655 0.000000 16 N 8.282164 10.317843 2.283683 2.286818 2.334844 17 C 3.010104 5.760040 3.668449 7.569713 4.360924 18 C 6.518305 8.551932 2.799307 5.528250 1.469499 19 C 4.256444 6.727489 3.383266 7.210726 3.474819 20 C 6.534650 9.118694 2.929544 6.420700 2.564237 21 C 5.145301 8.093079 2.944597 7.162500 3.459624 22 C 7.219299 9.460365 1.223218 3.591278 1.399986 23 C 9.348773 11.009896 3.618823 1.218563 2.846190 24 C 8.439319 9.959424 3.548980 3.576225 1.383221 25 C 9.357866 10.775561 4.069902 2.395591 2.408724 26 H 3.051219 1.825439 7.642764 10.356689 8.050214 27 H 3.680205 3.396313 9.328869 12.892813 9.500073 28 H 5.376907 2.803259 9.322703 11.698011 8.817853 29 H 6.750600 9.356641 4.747190 8.284824 4.368487 30 H 5.620354 9.005013 4.410446 8.772515 5.242591 31 H 8.430657 10.613082 2.470382 2.482229 3.241137 32 H 2.475731 5.841184 4.246794 8.435248 5.222127 33 H 3.569386 6.248781 2.981670 6.798847 4.041655 34 H 7.169904 8.874198 3.843652 5.920241 2.052420 35 H 4.250196 6.467262 4.440628 8.110828 4.231791 36 H 7.296425 10.044874 2.696810 6.024303 2.636304 37 H 5.171958 8.351680 2.325249 6.828442 3.577195 38 H 8.659538 9.950459 4.385086 4.508208 2.081509 39 H 10.253869 11.412220 5.151418 2.704057 3.389508 16 17 18 19 20 16 N 0.000000 17 C 5.478508 0.000000 18 C 3.694459 3.580247 0.000000 19 C 5.121747 1.514233 2.346956 0.000000 20 C 4.402786 3.728675 1.546412 2.412851 0.000000 21 C 4.955067 2.536110 2.433960 1.537313 1.548560 22 C 1.378885 4.303699 2.475823 3.802057 3.093705 23 C 1.414104 6.534760 4.312529 6.063868 5.246710 24 C 2.675165 5.518854 2.467401 4.618355 3.693315 25 C 2.385455 6.482501 3.731577 5.765765 4.866174 26 H 8.802402 4.545899 7.492000 5.725186 8.096583 27 H 10.998322 5.680325 8.351506 6.249054 8.426627 28 H 10.299146 6.169519 7.938575 6.543880 8.669402 29 H 6.319000 4.488653 3.103803 3.121977 1.920740 30 H 6.541980 3.844419 4.244126 3.206928 2.921869 31 H 1.014205 5.781015 4.493815 5.629993 5.023567 32 H 6.266483 1.093697 4.369277 2.148740 4.167878 33 H 4.721404 1.093358 3.629190 2.146687 3.898435 34 H 4.386161 4.369104 1.094319 3.028278 2.145243 35 H 6.095606 2.150070 2.905027 1.099182 2.886785 36 H 4.041382 4.470085 2.204245 3.336792 1.097036 37 H 4.550886 2.613780 2.957949 2.180455 2.179456 38 H 3.756847 5.812439 2.579190 4.752519 3.842440 39 H 3.376334 7.423549 4.592111 6.674498 5.766862 21 22 23 24 25 21 C 0.000000 22 C 3.586310 0.000000 23 C 6.029859 2.518424 0.000000 24 C 4.754034 2.418659 2.429602 0.000000 25 C 5.865428 2.846761 1.454739 1.349361 0.000000 26 H 7.042697 8.028401 9.558881 8.782912 9.495991 27 H 7.312502 9.835342 11.842647 10.355383 11.457979 28 H 8.015578 9.391123 10.746974 9.223743 10.152328 29 H 2.313488 5.013614 7.103073 5.309961 6.567552 30 H 1.962763 5.237875 7.691058 6.521302 7.606984 31 H 5.377961 2.028641 2.071932 3.689276 3.305784 32 H 2.723545 5.068303 7.416320 6.455153 7.431761 33 H 2.848975 3.681577 5.847436 5.215431 6.003631 34 H 3.235121 3.338544 4.712491 2.462446 3.811493 35 H 2.157310 4.774948 6.935915 5.230737 6.467861 36 H 2.215724 2.872116 4.923967 3.736774 4.721267 37 H 1.090264 3.267732 5.784194 4.953510 5.887373 38 H 5.003907 3.359531 3.431863 1.084423 2.131228 39 H 6.840213 3.928269 2.186996 2.125462 1.081570 26 27 28 29 30 26 H 0.000000 27 H 4.336887 0.000000 28 H 3.863480 3.765262 0.000000 29 H 8.644669 7.970304 8.693412 0.000000 30 H 8.105746 7.595993 9.098007 2.508293 0.000000 31 H 9.004358 11.383285 10.839379 6.930178 6.819941 32 H 4.725452 5.349723 6.512482 4.612763 3.446069 33 H 4.795580 6.588291 6.853403 5.036472 4.267821 34 H 7.980415 8.573738 7.909914 3.185647 4.879870 35 H 5.750549 5.580176 5.992686 2.931700 3.385607 36 H 8.918058 9.416026 9.710669 2.565703 3.199824 37 H 7.122363 7.803915 8.587771 3.243662 2.186557 38 H 8.941521 10.201343 8.917811 5.161991 6.735899 39 H 10.198340 12.183085 10.616902 7.359743 8.581298 31 32 33 34 35 31 H 0.000000 32 H 6.473918 0.000000 33 H 4.901298 1.792848 0.000000 34 H 5.284088 5.161728 4.560698 0.000000 35 H 6.667707 2.537860 3.051442 3.247668 0.000000 36 H 4.575130 4.849993 4.432686 2.818742 3.932875 37 H 4.784772 2.704922 2.550768 3.933073 3.033487 38 H 4.770456 6.753153 5.697317 2.100798 5.150785 39 H 4.219227 8.403106 6.983249 4.472416 7.294416 36 37 38 39 36 H 0.000000 37 H 2.395692 0.000000 38 H 4.066825 5.416343 0.000000 39 H 5.645480 6.927695 2.487829 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.780887 -0.392773 -0.959905 2 15 0 -5.149671 -0.610060 0.690181 3 8 0 -3.637938 -0.076102 0.439637 4 8 0 -1.293936 -0.306197 -0.397595 5 8 0 -2.988025 -1.958611 -1.161137 6 8 0 -6.105362 0.603149 0.297017 7 8 0 -5.256648 -0.631990 2.290995 8 8 0 2.489002 3.198041 1.379704 9 8 0 0.854804 3.537381 -0.661766 10 8 0 1.342649 0.292008 0.693655 11 8 0 -3.141165 0.537457 -2.046747 12 8 0 -5.433887 -1.879385 -0.020842 13 8 0 3.308206 0.160994 -1.610207 14 8 0 6.378199 -2.969674 -0.325773 15 7 0 3.663307 -0.111805 0.653507 16 7 0 4.833650 -1.388563 -0.912278 17 6 0 -0.299899 0.519562 -1.052961 18 6 0 2.606621 0.844327 1.012188 19 6 0 0.529143 1.235289 -0.007338 20 6 0 2.691289 2.242441 0.356826 21 6 0 1.493874 2.260553 -0.624962 22 6 0 3.887155 -0.409424 -0.696039 23 6 0 5.572990 -2.130430 0.037826 24 6 0 4.325804 -0.807002 1.649047 25 6 0 5.246015 -1.763795 1.407107 26 1 0 -3.929245 -2.217221 -0.997646 27 1 0 -5.700210 1.476905 0.425627 28 1 0 -4.820774 -1.412213 2.674358 29 1 0 1.883098 3.862590 0.998062 30 1 0 1.211462 4.036116 -1.412399 31 1 0 5.010385 -1.607902 -1.886581 32 1 0 -0.795724 1.249635 -1.698966 33 1 0 0.341557 -0.135419 -1.648751 34 1 0 2.695168 0.983725 2.093975 35 1 0 -0.133686 1.756058 0.698110 36 1 0 3.652945 2.399989 -0.147045 37 1 0 1.816990 1.945092 -1.617310 38 1 0 4.052052 -0.517754 2.657693 39 1 0 5.750498 -2.280234 2.212452 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3446045 0.0772942 0.0713912 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2762.3920372228 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45156939 A.U. after 11 cycles Convg = 0.5641D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004919777 RMS 0.000466702 Step number 42 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 1.41D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00068 0.00211 0.00259 0.00328 0.00376 Eigenvalues --- 0.00541 0.00826 0.01155 0.01451 0.01809 Eigenvalues --- 0.02470 0.02598 0.02638 0.02663 0.02746 Eigenvalues --- 0.02817 0.02893 0.02912 0.03434 0.03613 Eigenvalues --- 0.03799 0.04238 0.04653 0.05284 0.05386 Eigenvalues --- 0.05465 0.05488 0.05635 0.05805 0.05839 Eigenvalues --- 0.06003 0.06557 0.06653 0.07641 0.07935 Eigenvalues --- 0.08690 0.10911 0.11766 0.13478 0.13960 Eigenvalues --- 0.14923 0.15110 0.15238 0.15428 0.15856 Eigenvalues --- 0.15917 0.16000 0.16014 0.16034 0.16253 Eigenvalues --- 0.16359 0.16645 0.17167 0.18001 0.18526 Eigenvalues --- 0.18922 0.19911 0.20570 0.21671 0.22236 Eigenvalues --- 0.22419 0.22771 0.23252 0.23627 0.23797 Eigenvalues --- 0.24396 0.24629 0.25025 0.25668 0.26652 Eigenvalues --- 0.28131 0.28648 0.30755 0.33647 0.33864 Eigenvalues --- 0.34273 0.34313 0.34439 0.34877 0.36877 Eigenvalues --- 0.37667 0.39170 0.41453 0.44769 0.45953 Eigenvalues --- 0.48543 0.49301 0.50309 0.51178 0.51784 Eigenvalues --- 0.52231 0.53763 0.55052 0.57257 0.61014 Eigenvalues --- 0.61207 0.62589 0.65608 0.70951 0.76257 Eigenvalues --- 0.77142 0.78778 0.85082 0.91772 0.93757 Eigenvalues --- 0.94458 0.95209 0.98995 0.99954 1.03020 Eigenvalues --- 1.149511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.003 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.97198 -1.62797 0.60696 -0.06862 -0.17317 DIIS coeff's: -0.08849 0.11929 0.57358 -0.44383 0.22877 DIIS coeff's: -0.20189 -0.00381 0.10952 0.00182 -0.15455 DIIS coeff's: 0.15041 Cosine: 0.466 > 0.000 Length: 0.914 GDIIS step was calculated using 16 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.05620507 RMS(Int)= 0.00078307 Iteration 2 RMS(Cart)= 0.00312724 RMS(Int)= 0.00004411 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00004407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004407 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15846 0.00197 0.00263 0.00052 0.00315 3.16161 R2 3.00859 0.00012 -0.00125 -0.00063 -0.00188 3.00671 R3 3.00891 -0.00089 -0.00099 -0.00096 -0.00195 3.00696 R4 2.78781 0.00040 0.00032 0.00011 0.00044 2.78825 R5 3.06650 0.00107 -0.00049 -0.00042 -0.00092 3.06558 R6 3.01161 -0.00029 0.00024 0.00067 0.00091 3.01252 R7 3.03213 -0.00057 -0.00006 0.00015 0.00009 3.03222 R8 2.80134 0.00060 0.00017 0.00012 0.00029 2.80163 R9 2.73814 0.00021 0.00028 0.00027 0.00054 2.73868 R10 1.87026 0.00121 0.00000 -0.00020 -0.00020 1.87007 R11 1.83618 0.00023 -0.00007 -0.00001 -0.00009 1.83610 R12 1.83771 0.00014 0.00003 -0.00002 0.00000 1.83771 R13 2.67272 0.00060 -0.00042 0.00001 -0.00042 2.67231 R14 1.84613 0.00008 -0.00007 0.00010 0.00004 1.84617 R15 2.69911 -0.00018 -0.00012 -0.00007 -0.00019 2.69892 R16 1.83156 0.00009 -0.00010 0.00017 0.00007 1.83163 R17 2.67524 -0.00005 -0.00052 -0.00003 -0.00056 2.67469 R18 2.70103 0.00033 -0.00017 -0.00017 -0.00030 2.70073 R19 2.31155 0.00004 -0.00002 -0.00002 -0.00004 2.31150 R20 2.30275 0.00005 -0.00006 0.00000 -0.00005 2.30270 R21 2.77695 0.00004 0.00014 0.00008 0.00022 2.77717 R22 2.64559 0.00001 0.00012 0.00017 0.00029 2.64588 R23 2.61391 -0.00005 0.00005 -0.00011 -0.00006 2.61385 R24 2.60571 0.00016 -0.00003 -0.00013 -0.00016 2.60556 R25 2.67227 0.00010 0.00003 0.00004 0.00007 2.67233 R26 1.91657 0.00006 0.00005 -0.00006 -0.00001 1.91656 R27 2.86149 -0.00003 0.00056 0.00007 0.00063 2.86211 R28 2.06679 -0.00000 -0.00015 -0.00002 -0.00017 2.06662 R29 2.06615 0.00004 -0.00027 -0.00015 -0.00041 2.06573 R30 2.92230 -0.00018 0.00033 0.00007 0.00036 2.92265 R31 2.06796 0.00003 -0.00005 -0.00001 -0.00006 2.06790 R32 2.90510 -0.00008 -0.00002 0.00028 0.00031 2.90541 R33 2.07715 -0.00008 0.00002 0.00007 0.00010 2.07725 R34 2.92635 -0.00018 -0.00004 0.00040 0.00034 2.92670 R35 2.07310 -0.00012 0.00024 -0.00006 0.00019 2.07328 R36 2.06030 0.00012 -0.00016 0.00020 0.00005 2.06035 R37 2.74906 0.00018 0.00003 -0.00011 -0.00008 2.74898 R38 2.54992 0.00002 -0.00004 0.00004 -0.00000 2.54992 R39 2.04926 0.00007 0.00005 -0.00006 -0.00001 2.04925 R40 2.04387 0.00003 0.00007 -0.00008 -0.00001 2.04386 A1 1.74454 -0.00097 0.00267 0.00137 0.00403 1.74857 A2 1.79819 0.00150 -0.00133 -0.00015 -0.00148 1.79671 A3 1.95217 -0.00010 -0.00301 -0.00076 -0.00379 1.94838 A4 1.79222 -0.00014 -0.00208 -0.00105 -0.00312 1.78910 A5 2.04205 -0.00029 0.00141 -0.00014 0.00126 2.04331 A6 2.08889 0.00003 0.00227 0.00083 0.00310 2.09199 A7 1.84427 -0.00026 0.00368 -0.00057 0.00309 1.84736 A8 1.79328 -0.00032 -0.00192 0.00046 -0.00146 1.79182 A9 1.96743 0.00128 -0.00142 0.00033 -0.00109 1.96634 A10 1.78908 -0.00007 -0.00012 0.00092 0.00078 1.78986 A11 2.00263 -0.00031 -0.00000 -0.00050 -0.00051 2.00212 A12 2.04210 -0.00041 0.00009 -0.00054 -0.00044 2.04166 A13 2.14677 0.00492 -0.01039 0.00037 -0.01002 2.13675 A14 2.10828 0.00017 0.00270 0.00054 0.00324 2.11152 A15 1.93886 0.00016 -0.00202 0.00035 -0.00167 1.93719 A16 1.98434 -0.00018 0.00043 -0.00081 -0.00039 1.98395 A17 1.95453 -0.00004 -0.00019 -0.00072 -0.00090 1.95362 A18 1.83981 0.00005 0.00045 0.00005 0.00049 1.84031 A19 1.89158 0.00001 0.00026 -0.00028 -0.00002 1.89156 A20 1.94018 -0.00021 0.00054 -0.00001 0.00089 1.94106 A21 2.08126 0.00004 0.00010 -0.00017 -0.00007 2.08119 A22 2.08949 -0.00010 0.00014 0.00021 0.00035 2.08984 A23 2.10641 0.00006 -0.00003 -0.00002 -0.00004 2.10637 A24 2.24727 -0.00001 0.00006 -0.00001 0.00005 2.24732 A25 2.00847 -0.00001 -0.00004 0.00011 0.00007 2.00854 A26 2.02737 0.00001 -0.00002 -0.00009 -0.00011 2.02726 A27 1.90991 0.00020 0.00112 0.00136 0.00248 1.91239 A28 1.91406 -0.00010 0.00041 -0.00000 0.00040 1.91447 A29 1.88342 -0.00008 -0.00246 -0.00144 -0.00390 1.87952 A30 1.91831 -0.00001 0.00116 -0.00029 0.00087 1.91918 A31 1.91583 0.00004 -0.00058 0.00040 -0.00018 1.91565 A32 1.92196 -0.00004 0.00030 -0.00004 0.00026 1.92222 A33 1.91055 -0.00020 0.00031 0.00069 0.00095 1.91150 A34 1.88206 0.00015 -0.00042 0.00040 0.00010 1.88216 A35 1.92236 0.00006 0.00022 -0.00069 -0.00051 1.92185 A36 2.03247 0.00007 -0.00028 -0.00023 -0.00058 2.03189 A37 1.84002 0.00000 -0.00028 0.00008 -0.00018 1.83984 A38 1.87480 -0.00009 0.00049 -0.00034 0.00016 1.87496 A39 1.91595 0.00012 -0.00048 0.00025 -0.00030 1.91565 A40 1.85459 -0.00001 0.00015 0.00023 0.00060 1.85519 A41 1.91891 -0.00008 -0.00013 -0.00027 -0.00046 1.91845 A42 1.96209 -0.00019 0.00098 -0.00087 0.00001 1.96210 A43 1.91449 0.00008 -0.00018 0.00059 0.00046 1.91495 A44 1.89684 0.00007 -0.00036 0.00005 -0.00033 1.89650 A45 1.87185 -0.00004 -0.00028 0.00066 0.00040 1.87225 A46 1.91774 0.00002 0.00030 0.00027 0.00055 1.91829 A47 1.93962 0.00002 0.00014 -0.00049 -0.00033 1.93929 A48 1.81000 0.00002 0.00005 -0.00013 0.00001 1.81000 A49 1.95248 0.00004 -0.00023 -0.00023 -0.00052 1.95196 A50 1.96594 -0.00006 -0.00001 -0.00001 -0.00005 1.96589 A51 1.90261 0.00001 -0.00055 0.00029 -0.00037 1.90224 A52 1.95279 -0.00008 0.00055 -0.00022 0.00030 1.95308 A53 1.94745 -0.00000 0.00007 -0.00032 -0.00020 1.94724 A54 1.79541 0.00004 0.00007 0.00027 0.00054 1.79595 A55 1.93766 0.00001 0.00015 -0.00022 -0.00008 1.93757 A56 1.92252 0.00003 -0.00030 0.00024 -0.00013 1.92239 A57 2.14791 -0.00001 0.00004 -0.00009 -0.00006 2.14785 A58 2.13983 0.00005 -0.00003 0.00011 0.00008 2.13991 A59 1.99532 -0.00003 -0.00002 -0.00001 -0.00003 1.99528 A60 2.10171 0.00003 -0.00001 -0.00008 -0.00009 2.10162 A61 2.21799 0.00000 0.00009 0.00000 0.00009 2.21808 A62 1.96349 -0.00003 -0.00008 0.00008 -0.00000 1.96349 A63 2.15790 0.00003 -0.00003 0.00007 0.00004 2.15794 A64 1.99816 0.00002 -0.00017 0.00013 -0.00004 1.99811 A65 2.12711 -0.00005 0.00021 -0.00020 0.00001 2.12712 A66 2.09527 -0.00002 0.00009 -0.00007 0.00001 2.09528 A67 2.06654 0.00001 -0.00010 0.00006 -0.00003 2.06651 A68 2.12135 0.00001 0.00001 0.00001 0.00001 2.12136 D1 -2.67921 -0.00106 -0.04921 0.00024 -0.04896 -2.72817 D2 -0.83556 -0.00112 -0.05093 -0.00051 -0.05146 -0.88702 D3 1.43031 -0.00008 -0.05097 -0.00006 -0.05103 1.37928 D4 -2.25390 0.00105 0.05071 0.01099 0.06169 -2.19220 D5 2.18081 -0.00022 0.05188 0.01102 0.06289 2.24371 D6 -0.14379 0.00010 0.04955 0.01094 0.06049 -0.08330 D7 0.76205 0.00049 0.00602 -0.00408 0.00192 0.76398 D8 2.56901 -0.00016 0.00784 -0.00297 0.00488 2.57389 D9 -1.41725 -0.00068 0.00966 -0.00350 0.00615 -1.41110 D10 -1.69253 -0.00015 0.06283 0.00590 0.06875 -1.62378 D11 2.72139 0.00013 0.06254 0.00492 0.06744 2.78883 D12 0.50778 0.00010 0.06458 0.00506 0.06964 0.57742 D13 -0.50308 0.00070 0.00733 0.00487 0.01222 -0.49086 D14 1.36922 0.00024 0.00639 0.00553 0.01191 1.38113 D15 -2.68165 -0.00054 0.00641 0.00522 0.01161 -2.67004 D16 -1.37574 -0.00065 0.00887 -0.01197 -0.00309 -1.37883 D17 2.99631 -0.00025 0.00560 -0.01179 -0.00620 2.99011 D18 0.78923 0.00049 0.00565 -0.01152 -0.00587 0.78336 D19 2.42461 -0.00012 -0.04514 -0.01999 -0.06514 2.35947 D20 0.31913 -0.00017 -0.04754 -0.02048 -0.06802 0.25111 D21 -1.77462 -0.00001 -0.04665 -0.01958 -0.06623 -1.84086 D22 -2.38231 0.00005 0.00620 -0.00064 0.00550 -2.37681 D23 -0.42597 0.00006 0.00626 -0.00032 0.00598 -0.41999 D24 1.76183 0.00001 0.00657 -0.00049 0.00609 1.76792 D25 -2.63043 0.00001 -0.01100 0.00451 -0.00641 -2.63684 D26 1.67884 0.00001 -0.01106 0.00413 -0.00701 1.67182 D27 -0.48412 0.00003 -0.01114 0.00422 -0.00691 -0.49103 D28 -2.31973 -0.00009 0.00462 -0.00068 0.00391 -2.31582 D29 -0.09286 -0.00003 0.00420 -0.00022 0.00390 -0.08896 D30 1.94801 -0.00001 0.00466 -0.00078 0.00386 1.95187 D31 2.50652 -0.00016 -0.00345 -0.00142 -0.00484 2.50167 D32 0.38061 0.00001 -0.00447 -0.00066 -0.00505 0.37556 D33 -1.66905 -0.00003 -0.00405 -0.00071 -0.00476 -1.67381 D34 1.17139 0.00003 -0.00174 0.00060 -0.00110 1.17029 D35 -0.96826 -0.00006 -0.00122 -0.00033 -0.00159 -0.96985 D36 -3.04442 0.00000 -0.00149 0.00018 -0.00132 -3.04573 D37 -1.85332 0.00006 -0.00384 0.00041 -0.00338 -1.85671 D38 2.29021 -0.00004 -0.00332 -0.00052 -0.00387 2.28634 D39 0.21406 0.00003 -0.00359 -0.00001 -0.00360 0.21045 D40 0.09484 -0.00002 -0.00136 0.00036 -0.00100 0.09384 D41 -3.06361 0.00005 -0.00238 0.00089 -0.00149 -3.06510 D42 3.11839 -0.00005 0.00077 0.00057 0.00133 3.11972 D43 -0.04006 0.00002 -0.00025 0.00110 0.00085 -0.03922 D44 3.06438 -0.00002 0.00206 -0.00025 0.00180 3.06618 D45 -0.08403 -0.00003 0.00225 -0.00029 0.00196 -0.08207 D46 0.04138 0.00000 -0.00008 -0.00043 -0.00051 0.04086 D47 -3.10703 -0.00000 0.00011 -0.00047 -0.00036 -3.10739 D48 -3.13685 0.00002 -0.00101 -0.00005 -0.00106 -3.13791 D49 0.02151 -0.00004 0.00001 -0.00058 -0.00057 0.02094 D50 -0.00840 0.00003 -0.00110 0.00049 -0.00061 -0.00901 D51 -3.13323 -0.00004 -0.00008 -0.00004 -0.00012 -3.13335 D52 3.13989 0.00000 -0.00104 0.00138 0.00034 3.14023 D53 -0.00094 0.00004 0.00050 -0.00058 -0.00007 -0.00101 D54 0.01156 -0.00000 -0.00094 0.00083 -0.00011 0.01145 D55 -3.12926 0.00004 0.00059 -0.00112 -0.00053 -3.12979 D56 1.20188 0.00004 -0.00481 -0.00084 -0.00573 1.19615 D57 -3.02098 -0.00001 -0.00432 -0.00093 -0.00517 -3.02616 D58 -0.90841 0.00000 -0.00425 -0.00103 -0.00527 -0.91367 D59 -2.97841 0.00003 -0.00287 -0.00017 -0.00312 -2.98153 D60 -0.91808 -0.00002 -0.00238 -0.00026 -0.00256 -0.92065 D61 1.19449 -0.00000 -0.00231 -0.00036 -0.00266 1.19183 D62 -0.86198 -0.00000 -0.00213 -0.00015 -0.00236 -0.86434 D63 1.19835 -0.00005 -0.00164 -0.00023 -0.00180 1.19655 D64 -2.97226 -0.00004 -0.00157 -0.00033 -0.00189 -2.97416 D65 1.80142 0.00004 -0.00189 0.00153 -0.00034 1.80108 D66 -0.22742 0.00003 -0.00214 0.00101 -0.00114 -0.22856 D67 -2.35073 0.00007 -0.00204 0.00122 -0.00081 -2.35153 D68 -2.32732 -0.00004 -0.00202 0.00261 0.00059 -2.32672 D69 1.92703 -0.00006 -0.00227 0.00208 -0.00021 1.92683 D70 -0.19628 -0.00002 -0.00217 0.00230 0.00013 -0.19615 D71 -0.27011 -0.00006 -0.00219 0.00232 0.00012 -0.26999 D72 -2.29895 -0.00007 -0.00244 0.00180 -0.00068 -2.29962 D73 1.86093 -0.00004 -0.00234 0.00201 -0.00034 1.86058 D74 -2.57549 0.00005 0.00246 0.00119 0.00363 -2.57187 D75 -0.50044 -0.00002 0.00289 0.00121 0.00409 -0.49636 D76 1.55554 0.00004 0.00264 0.00154 0.00419 1.55973 D77 1.61147 0.00002 0.00237 0.00123 0.00360 1.61507 D78 -2.59667 -0.00006 0.00280 0.00125 0.00406 -2.59261 D79 -0.54068 0.00001 0.00255 0.00158 0.00416 -0.53652 D80 -0.51120 -0.00001 0.00220 0.00102 0.00324 -0.50795 D81 1.56385 -0.00008 0.00263 0.00104 0.00370 1.56755 D82 -2.66335 -0.00002 0.00239 0.00137 0.00381 -2.65954 D83 0.47482 0.00003 -0.00068 -0.00180 -0.00247 0.47235 D84 -1.56486 0.00003 -0.00033 -0.00219 -0.00248 -1.56734 D85 2.65169 -0.00002 -0.00040 -0.00219 -0.00262 2.64907 D86 2.47106 0.00000 -0.00083 -0.00099 -0.00177 2.46929 D87 0.43139 0.00001 -0.00049 -0.00138 -0.00178 0.42960 D88 -1.63525 -0.00004 -0.00056 -0.00139 -0.00192 -1.63717 D89 -1.69783 0.00003 -0.00109 -0.00136 -0.00242 -1.70026 D90 2.54567 0.00004 -0.00074 -0.00175 -0.00244 2.54324 D91 0.47904 -0.00001 -0.00081 -0.00175 -0.00257 0.47647 D92 3.14078 0.00002 0.00086 -0.00085 0.00002 3.14080 D93 -0.00913 0.00003 0.00073 -0.00134 -0.00060 -0.00973 D94 -0.00164 -0.00002 -0.00080 0.00127 0.00047 -0.00117 D95 3.13163 -0.00001 -0.00093 0.00078 -0.00015 3.13148 D96 -0.01851 0.00000 0.00065 -0.00085 -0.00020 -0.01871 D97 3.13167 -0.00001 0.00078 -0.00034 0.00044 3.13211 D98 3.13039 0.00001 0.00044 -0.00081 -0.00037 3.13002 D99 -0.00262 0.00000 0.00058 -0.00030 0.00028 -0.00234 Item Value Threshold Converged? Maximum Force 0.004920 0.002500 NO RMS Force 0.000467 0.001667 YES Maximum Displacement 0.255426 0.010000 NO RMS Displacement 0.056145 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.888155 0.000000 3 O 1.673053 1.622235 0.000000 4 O 1.591083 4.028805 2.504418 0.000000 5 O 1.591212 3.162788 2.554155 2.481958 0.000000 6 O 3.647668 1.594156 2.566179 4.921494 4.269657 7 O 4.103414 1.604583 2.519450 4.841831 4.379448 8 O 6.764747 8.456697 6.919517 5.461173 7.940144 9 O 5.334217 7.309935 5.788747 4.416798 6.722062 10 O 4.484044 6.517876 4.946289 2.914739 5.241160 11 O 1.475477 3.545433 2.606980 2.616388 2.654619 12 O 3.190644 1.482558 2.585150 4.461406 2.725079 13 O 6.157358 8.789007 7.216037 4.768982 6.718884 14 O 9.559648 11.854322 10.445689 8.112486 9.540841 15 N 6.648484 8.807273 7.258916 5.065664 7.181241 16 N 7.696998 10.161023 8.660233 6.232501 7.920913 17 C 2.646848 5.256372 3.683757 1.449249 3.681648 18 C 5.856228 7.847950 6.274575 4.303298 6.647013 19 C 3.789903 5.949546 4.328670 2.421739 4.895622 20 C 6.197630 8.273740 6.667921 4.792050 7.243936 21 C 5.026774 7.280455 5.673106 3.798675 6.196021 22 C 6.682331 9.142105 7.586744 5.180163 7.123756 23 C 8.609146 10.878000 9.428768 7.110154 8.720630 24 C 7.583913 9.517604 8.046584 5.999403 7.964787 25 C 8.491016 10.498172 9.066150 6.935238 8.687297 26 H 2.153952 2.644745 2.592558 3.306361 0.989596 27 H 3.673854 2.174665 2.582482 4.783481 4.620833 28 H 4.322030 2.164753 2.858786 4.874714 4.348868 29 H 6.574826 8.213827 6.705542 5.429269 7.880908 30 H 5.962118 8.048965 6.552471 5.122891 7.333875 31 H 7.962497 10.558747 9.075915 6.593743 8.122387 32 H 2.674407 5.262571 3.772001 2.089105 3.933203 33 H 3.235049 6.004217 4.497922 2.063486 3.889997 34 H 6.400044 8.064980 6.557263 4.879063 7.190543 35 H 3.750701 5.446308 3.872214 2.613510 5.016743 36 H 7.049339 9.271636 7.655190 5.643672 8.037511 37 H 5.197813 7.719109 6.124219 4.028899 6.244841 38 H 7.727939 9.388465 7.964513 6.162411 8.169714 39 H 9.306811 11.151059 9.778164 7.765199 9.430981 6 7 8 9 10 6 O 0.000000 7 O 2.495551 0.000000 8 O 8.884028 8.570360 0.000000 9 O 7.434281 7.840684 2.637295 0.000000 10 O 7.385089 6.833665 3.198388 3.549754 0.000000 11 O 3.683686 4.932938 7.078142 5.153451 5.250078 12 O 2.591430 2.632687 9.448584 8.259077 7.146426 13 O 9.536817 9.450193 4.340841 4.280405 3.030418 14 O 12.984752 12.230144 7.486519 8.541144 6.088125 15 N 9.728932 9.083157 3.586101 4.788767 2.356523 16 N 11.141508 10.659234 5.637372 6.336836 4.195401 17 C 5.887622 6.086581 4.571127 3.256859 2.408301 18 C 8.646624 8.063228 2.385467 3.622389 1.415383 19 C 6.559826 6.447043 3.103856 2.415098 1.429164 20 C 8.813224 8.592112 1.414125 2.467519 2.395109 21 C 7.693232 7.825428 2.426935 1.428205 2.374731 22 C 10.027961 9.639447 4.390806 4.977345 2.983318 23 C 11.968171 11.221788 6.299593 7.407224 4.921108 24 C 10.558359 9.621669 4.412868 6.021220 3.322023 25 C 11.614009 10.644675 5.674408 7.187195 4.471879 26 H 3.780438 3.918568 8.705475 7.468103 6.086575 27 H 0.971620 2.856945 8.234989 6.740193 7.038638 28 H 3.371373 0.972473 8.658571 8.154119 6.713408 29 H 8.473805 8.390097 0.976950 1.979233 3.621247 30 H 8.081219 8.673820 3.177712 0.969259 4.297759 31 H 11.503831 11.182307 6.333894 6.726228 4.871355 32 H 5.607482 6.243182 4.910531 3.010446 3.349223 33 H 6.730635 6.899036 4.989326 3.838677 2.583575 34 H 8.889148 8.063048 2.336518 4.183493 2.065436 35 H 5.956136 5.776104 3.075187 2.447813 2.078765 36 H 9.798258 9.651284 2.078745 3.065421 3.238524 37 H 8.136696 8.432403 3.316905 2.091261 2.883230 38 H 10.428850 9.317181 4.227166 6.138273 3.445426 39 H 12.326074 11.182530 6.427383 8.127781 5.327966 11 12 13 14 15 11 O 0.000000 12 O 3.889450 0.000000 13 O 6.483935 9.160387 0.000000 14 O 10.312706 11.962484 4.568900 0.000000 15 N 7.348412 9.314180 2.307658 4.061641 0.000000 16 N 8.299124 10.390966 2.283640 2.286768 2.334878 17 C 3.011348 5.771704 3.658575 7.564940 4.357082 18 C 6.505502 8.539611 2.799320 5.528472 1.469616 19 C 4.236503 6.699783 3.379068 7.210293 3.474190 20 C 6.516512 9.087299 2.930719 6.419337 2.564039 21 C 5.127994 8.063815 2.944088 7.161873 3.459523 22 C 7.228007 9.507947 1.223195 3.591175 1.400137 23 C 9.366105 11.087903 3.618824 1.218535 2.846210 24 C 8.440562 9.988947 3.549012 3.576201 1.383188 25 C 9.367448 10.831155 4.069909 2.395582 2.408715 26 H 3.049505 1.851905 7.698902 10.446401 8.085689 27 H 3.561248 3.394443 9.204798 12.830505 9.391077 28 H 5.370310 2.800389 9.377030 11.825968 8.860998 29 H 6.713179 9.272849 4.748501 8.283577 4.367905 30 H 5.599621 8.952094 4.412484 8.770935 5.241247 31 H 8.453395 10.700769 2.470429 2.482053 3.241219 32 H 2.468541 5.834047 4.238832 8.430903 5.219845 33 H 3.595251 6.305305 2.968783 6.792079 4.035605 34 H 7.150866 8.843646 3.843754 5.920152 2.052361 35 H 4.209859 6.396653 4.437519 8.112208 4.233209 36 H 7.284020 10.026544 2.698964 6.020979 2.635315 37 H 5.168552 8.351188 2.325751 6.828438 3.577981 38 H 8.654242 9.959778 4.385123 4.508190 2.081445 39 H 10.263527 11.469475 5.151422 2.704052 3.389493 16 17 18 19 20 16 N 0.000000 17 C 5.471722 0.000000 18 C 3.694605 3.578960 0.000000 19 C 5.119937 1.514566 2.347293 0.000000 20 C 4.402322 3.728456 1.546602 2.413641 0.000000 21 C 4.954495 2.536530 2.434257 1.537476 1.548741 22 C 1.378801 4.296546 2.476003 3.799700 3.094011 23 C 1.414138 6.530283 4.312780 6.063522 5.245536 24 C 2.675154 5.517558 2.467724 4.619601 3.692030 25 C 2.385449 6.480588 3.731903 5.766836 4.864581 26 H 8.878147 4.562437 7.501045 5.717468 8.098124 27 H 10.908953 5.575911 8.222189 6.107620 8.256108 28 H 10.394894 6.203596 7.939493 6.529301 8.633890 29 H 6.318805 4.489826 3.102643 3.121761 1.920904 30 H 6.541689 3.849629 4.242457 3.208084 2.919034 31 H 1.014199 5.772851 4.493990 5.627503 5.023420 32 H 6.260737 1.093607 4.369591 2.149597 4.169818 33 H 4.712239 1.093139 3.626155 2.146684 3.895860 34 H 4.386134 4.369574 1.094287 3.029861 2.145504 35 H 6.095292 2.150734 2.907336 1.099233 2.889390 36 H 4.039910 4.468285 2.204116 3.336931 1.097134 37 H 4.551062 2.612891 2.959152 2.180558 2.179537 38 H 3.756828 5.813241 2.579512 4.754922 3.841017 39 H 3.376318 7.422801 4.592467 6.676286 5.765007 21 22 23 24 25 21 C 0.000000 22 C 3.585944 0.000000 23 C 6.029390 2.518410 0.000000 24 C 4.753998 2.418732 2.429574 0.000000 25 C 5.865178 2.846787 1.454698 1.349359 0.000000 26 H 7.044303 8.085421 9.635577 8.821451 9.553767 27 H 7.135473 9.727144 11.769560 10.267271 11.385422 28 H 7.982447 9.456847 10.855041 9.281832 10.241267 29 H 2.313084 5.013986 7.101947 5.308143 6.565608 30 H 1.962689 5.238099 7.689526 6.518676 7.604337 31 H 5.377370 2.028603 2.071890 3.689263 3.305729 32 H 2.725815 5.062779 7.412541 6.454810 7.430529 33 H 2.848272 3.671810 5.840826 5.211956 5.999581 34 H 3.235708 3.338661 4.712421 2.462355 3.811399 35 H 2.157245 4.774123 6.937447 5.234427 6.471275 36 H 2.215924 2.872141 4.920948 3.733600 4.717409 37 H 1.090288 3.268260 5.784420 4.954204 5.887813 38 H 5.004109 3.359608 3.431826 1.084416 2.131226 39 H 6.840025 3.928291 2.186935 2.125466 1.081565 26 27 28 29 30 26 H 0.000000 27 H 4.316142 0.000000 28 H 3.910954 3.771633 0.000000 29 H 8.609858 7.758634 8.587288 0.000000 30 H 8.097134 7.375519 9.022203 2.503656 0.000000 31 H 9.092352 11.295008 10.946250 6.930508 6.820615 32 H 4.728369 5.215407 6.518289 4.616788 3.455101 33 H 4.854184 6.506349 6.929451 5.035592 4.272171 34 H 7.974543 8.447761 7.891273 3.184398 4.877348 35 H 5.708003 5.419358 5.929822 2.932653 3.384960 36 H 8.932549 9.242132 9.685740 2.567960 3.197677 37 H 7.147977 7.637164 8.584001 3.243348 2.187651 38 H 8.963302 10.114236 8.955350 5.159561 6.732553 39 H 10.255289 12.122235 10.712030 7.357323 8.578065 31 32 33 34 35 31 H 0.000000 32 H 6.466602 0.000000 33 H 4.890793 1.792757 0.000000 34 H 5.284121 5.163704 4.559060 0.000000 35 H 6.666365 2.538193 3.051795 3.252047 0.000000 36 H 4.574328 4.850668 4.427925 2.818601 3.935046 37 H 4.784870 2.705035 2.549370 3.934227 3.032833 38 H 4.770438 6.754810 5.695899 2.100659 5.156053 39 H 4.219142 8.402858 6.980375 4.472315 7.298803 36 37 38 39 36 H 0.000000 37 H 2.395228 0.000000 38 H 4.063509 5.417193 0.000000 39 H 5.641104 6.928145 2.487844 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.776409 -0.476355 -0.957059 2 15 0 -5.133115 -0.559668 0.710405 3 8 0 -3.594997 -0.111390 0.455676 4 8 0 -1.274157 -0.408996 -0.437207 5 8 0 -3.016857 -2.041430 -1.114167 6 8 0 -6.029489 0.668481 0.231345 7 8 0 -5.261862 -0.483087 2.307980 8 8 0 2.411272 3.209187 1.337836 9 8 0 0.783010 3.489393 -0.717783 10 8 0 1.331419 0.271862 0.677742 11 8 0 -3.149222 0.437918 -2.053485 12 8 0 -5.463975 -1.855361 0.070334 13 8 0 3.313441 0.154758 -1.611648 14 8 0 6.449104 -2.886150 -0.271744 15 7 0 3.661060 -0.082474 0.657310 16 7 0 4.870523 -1.349964 -0.886168 17 6 0 -0.296449 0.439152 -1.089169 18 6 0 2.581071 0.854153 0.998079 19 6 0 0.504021 1.187199 -0.043423 20 6 0 2.640758 2.246602 0.327631 21 6 0 1.450694 2.228044 -0.663329 22 6 0 3.899932 -0.391049 -0.687349 23 6 0 5.621998 -2.062121 0.077109 24 6 0 4.334611 -0.748993 1.664926 25 6 0 5.278913 -1.686232 1.439881 26 1 0 -3.959091 -2.276257 -0.923507 27 1 0 -5.584058 1.528809 0.305332 28 1 0 -4.870358 -1.260492 2.741650 29 1 0 1.790177 3.853857 0.946592 30 1 0 1.138572 3.991292 -1.466874 31 1 0 5.058175 -1.576972 -1.856660 32 1 0 -0.804991 1.148542 -1.748053 33 1 0 0.367222 -0.205701 -1.671112 34 1 0 2.658958 1.007160 2.078814 35 1 0 -0.178323 1.700535 0.648823 36 1 0 3.602802 2.418620 -0.170953 37 1 0 1.788658 1.910513 -1.650083 38 1 0 4.048300 -0.453967 2.668392 39 1 0 5.790955 -2.180536 2.254290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3498444 0.0772690 0.0716360 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2764.9542463493 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45168260 A.U. after 12 cycles Convg = 0.5294D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002174906 RMS 0.000238586 Step number 43 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.40D-01 RLast= 2.19D-01 DXMaxT set to 6.57D-01 Eigenvalues --- 0.00070 0.00222 0.00262 0.00325 0.00399 Eigenvalues --- 0.00538 0.00560 0.01154 0.01426 0.01721 Eigenvalues --- 0.02458 0.02598 0.02639 0.02663 0.02742 Eigenvalues --- 0.02784 0.02829 0.02906 0.03393 0.03551 Eigenvalues --- 0.03637 0.04224 0.04580 0.05283 0.05383 Eigenvalues --- 0.05454 0.05486 0.05614 0.05780 0.05843 Eigenvalues --- 0.06001 0.06523 0.06653 0.07652 0.07932 Eigenvalues --- 0.08689 0.10919 0.11755 0.13426 0.13979 Eigenvalues --- 0.14931 0.14999 0.15243 0.15553 0.15856 Eigenvalues --- 0.15938 0.16001 0.16018 0.16028 0.16265 Eigenvalues --- 0.16342 0.16645 0.17179 0.17893 0.18569 Eigenvalues --- 0.18928 0.19922 0.20657 0.21680 0.22134 Eigenvalues --- 0.22360 0.22477 0.23185 0.23252 0.23682 Eigenvalues --- 0.24231 0.24632 0.25029 0.25600 0.26588 Eigenvalues --- 0.28096 0.28525 0.30728 0.33644 0.33828 Eigenvalues --- 0.34268 0.34312 0.34417 0.34858 0.36563 Eigenvalues --- 0.37666 0.39088 0.41531 0.44313 0.45712 Eigenvalues --- 0.48541 0.49300 0.50251 0.51169 0.51802 Eigenvalues --- 0.52219 0.53667 0.54872 0.57177 0.61012 Eigenvalues --- 0.61247 0.62583 0.65308 0.67238 0.76936 Eigenvalues --- 0.77098 0.78407 0.85579 0.92284 0.93871 Eigenvalues --- 0.95170 0.95553 0.99010 0.99943 1.02129 Eigenvalues --- 1.123791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.267 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 4.01186 -4.02343 1.56076 -0.51004 0.19517 DIIS coeff's: -0.57548 -0.26135 -0.31755 3.41448 -2.88349 DIIS coeff's: 0.22169 -0.00379 0.09290 0.01571 0.02801 DIIS coeff's: 0.03454 Cosine: 0.716 > 0.500 Length: 1.656 GDIIS step was calculated using 16 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.08318140 RMS(Int)= 0.00208207 Iteration 2 RMS(Cart)= 0.00757389 RMS(Int)= 0.00003621 Iteration 3 RMS(Cart)= 0.00002880 RMS(Int)= 0.00003533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003533 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16161 0.00086 0.00197 0.00154 0.00351 3.16512 R2 3.00671 0.00020 -0.00194 -0.00131 -0.00325 3.00346 R3 3.00696 -0.00021 -0.00241 -0.00236 -0.00477 3.00219 R4 2.78825 0.00039 0.00032 0.00034 0.00066 2.78891 R5 3.06558 0.00100 -0.00288 -0.00061 -0.00349 3.06209 R6 3.01252 -0.00047 0.00178 0.00142 0.00320 3.01572 R7 3.03222 -0.00059 0.00096 -0.00008 0.00089 3.03311 R8 2.80163 0.00051 0.00076 0.00039 0.00116 2.80279 R9 2.73868 0.00010 0.00148 0.00034 0.00182 2.74051 R10 1.87007 0.00100 0.00034 0.00003 0.00037 1.87044 R11 1.83610 0.00024 0.00024 0.00005 0.00029 1.83638 R12 1.83771 0.00012 0.00008 0.00011 0.00019 1.83790 R13 2.67231 0.00060 -0.00017 -0.00041 -0.00058 2.67173 R14 1.84617 0.00007 -0.00001 0.00015 0.00015 1.84631 R15 2.69892 -0.00008 -0.00068 0.00030 -0.00038 2.69853 R16 1.83163 0.00010 0.00024 0.00001 0.00025 1.83188 R17 2.67469 -0.00001 -0.00252 -0.00046 -0.00299 2.67170 R18 2.70073 0.00035 0.00075 -0.00028 0.00043 2.70116 R19 2.31150 0.00014 0.00018 -0.00015 0.00004 2.31154 R20 2.30270 0.00007 -0.00005 -0.00008 -0.00013 2.30257 R21 2.77717 0.00003 0.00149 -0.00001 0.00148 2.77865 R22 2.64588 -0.00011 0.00021 0.00051 0.00072 2.64659 R23 2.61385 -0.00003 -0.00069 -0.00012 -0.00081 2.61303 R24 2.60556 0.00018 -0.00021 -0.00013 -0.00034 2.60522 R25 2.67233 0.00012 0.00046 0.00022 0.00069 2.67302 R26 1.91656 0.00006 0.00000 0.00006 0.00006 1.91662 R27 2.86211 -0.00012 0.00102 -0.00015 0.00088 2.86299 R28 2.06662 0.00002 -0.00001 0.00012 0.00011 2.06673 R29 2.06573 0.00006 -0.00053 -0.00029 -0.00082 2.06491 R30 2.92265 -0.00022 -0.00019 0.00059 0.00044 2.92310 R31 2.06790 0.00003 -0.00003 0.00017 0.00013 2.06804 R32 2.90541 -0.00011 0.00024 0.00096 0.00116 2.90657 R33 2.07725 -0.00007 -0.00004 -0.00015 -0.00018 2.07707 R34 2.92670 -0.00018 0.00093 0.00045 0.00140 2.92810 R35 2.07328 -0.00016 0.00000 0.00008 0.00008 2.07337 R36 2.06035 0.00010 0.00023 0.00013 0.00036 2.06071 R37 2.74898 0.00019 0.00014 0.00000 0.00014 2.74912 R38 2.54992 0.00003 0.00016 0.00002 0.00018 2.55009 R39 2.04925 0.00008 0.00009 0.00006 0.00014 2.04939 R40 2.04386 0.00004 -0.00004 0.00002 -0.00002 2.04384 A1 1.74857 -0.00045 0.00261 0.00398 0.00654 1.75511 A2 1.79671 0.00024 -0.00025 -0.00137 -0.00162 1.79509 A3 1.94838 0.00029 -0.00182 -0.00166 -0.00351 1.94488 A4 1.78910 0.00022 -0.00085 -0.00286 -0.00369 1.78541 A5 2.04331 -0.00025 -0.00030 0.00032 -0.00001 2.04330 A6 2.09199 -0.00007 0.00104 0.00181 0.00285 2.09484 A7 1.84736 -0.00002 -0.00496 -0.00086 -0.00581 1.84156 A8 1.79182 -0.00020 0.00353 0.00060 0.00414 1.79596 A9 1.96634 0.00034 0.00098 0.00177 0.00276 1.96910 A10 1.78986 -0.00008 0.00254 0.00024 0.00280 1.79265 A11 2.00212 -0.00005 0.00176 0.00053 0.00230 2.00442 A12 2.04166 -0.00004 -0.00387 -0.00233 -0.00621 2.03545 A13 2.13675 0.00217 0.00522 0.00135 0.00657 2.14332 A14 2.11152 0.00020 0.00335 0.00227 0.00562 2.11714 A15 1.93719 0.00001 0.00644 -0.00123 0.00520 1.94239 A16 1.98395 -0.00007 -0.00228 -0.00236 -0.00464 1.97931 A17 1.95362 -0.00000 -0.00258 -0.00166 -0.00424 1.94939 A18 1.84031 -0.00010 -0.00135 0.00114 -0.00020 1.84010 A19 1.89156 -0.00001 -0.00033 0.00132 0.00099 1.89255 A20 1.94106 -0.00024 0.00313 0.00005 0.00286 1.94393 A21 2.08119 0.00009 -0.00095 0.00002 -0.00092 2.08027 A22 2.08984 -0.00017 0.00109 -0.00009 0.00101 2.09085 A23 2.10637 0.00008 0.00023 0.00000 0.00024 2.10661 A24 2.24732 -0.00001 0.00003 -0.00009 -0.00005 2.24727 A25 2.00854 -0.00000 0.00027 0.00026 0.00053 2.00907 A26 2.02726 0.00002 -0.00027 -0.00016 -0.00044 2.02682 A27 1.91239 0.00022 0.00324 0.00429 0.00753 1.91992 A28 1.91447 -0.00004 -0.00027 0.00026 -0.00002 1.91444 A29 1.87952 -0.00013 -0.00527 -0.00443 -0.00970 1.86981 A30 1.91918 -0.00010 0.00031 -0.00061 -0.00031 1.91887 A31 1.91565 0.00009 0.00098 0.00010 0.00109 1.91674 A32 1.92222 -0.00003 0.00094 0.00036 0.00129 1.92351 A33 1.91150 -0.00028 0.00125 0.00027 0.00156 1.91306 A34 1.88216 0.00015 0.00164 0.00020 0.00174 1.88390 A35 1.92185 0.00008 -0.00060 -0.00012 -0.00070 1.92116 A36 2.03189 0.00017 -0.00138 -0.00052 -0.00186 2.03003 A37 1.83984 -0.00001 -0.00074 -0.00046 -0.00122 1.83862 A38 1.87496 -0.00012 -0.00029 0.00063 0.00035 1.87531 A39 1.91565 0.00015 -0.00028 0.00089 0.00069 1.91634 A40 1.85519 0.00001 0.00292 0.00073 0.00350 1.85869 A41 1.91845 -0.00009 -0.00211 -0.00097 -0.00305 1.91540 A42 1.96210 -0.00025 -0.00302 -0.00108 -0.00402 1.95808 A43 1.91495 0.00006 0.00107 0.00057 0.00161 1.91655 A44 1.89650 0.00011 0.00141 -0.00018 0.00124 1.89774 A45 1.87225 0.00000 0.00316 -0.00033 0.00285 1.87509 A46 1.91829 -0.00005 0.00040 0.00064 0.00106 1.91935 A47 1.93929 0.00003 -0.00102 -0.00057 -0.00160 1.93769 A48 1.81000 0.00004 0.00027 0.00030 0.00048 1.81049 A49 1.95196 0.00004 -0.00139 -0.00003 -0.00139 1.95057 A50 1.96589 -0.00006 -0.00112 0.00004 -0.00104 1.96485 A51 1.90224 0.00002 -0.00240 0.00231 -0.00003 1.90221 A52 1.95308 -0.00009 -0.00011 -0.00055 -0.00061 1.95248 A53 1.94724 0.00000 -0.00066 -0.00029 -0.00097 1.94627 A54 1.79595 0.00003 0.00344 -0.00046 0.00283 1.79878 A55 1.93757 -0.00000 -0.00001 -0.00093 -0.00091 1.93667 A56 1.92239 0.00003 -0.00002 -0.00008 -0.00005 1.92233 A57 2.14785 -0.00002 -0.00064 -0.00004 -0.00068 2.14717 A58 2.13991 0.00005 0.00080 0.00002 0.00082 2.14074 A59 1.99528 -0.00002 -0.00016 0.00003 -0.00012 1.99516 A60 2.10162 0.00004 -0.00004 -0.00027 -0.00031 2.10131 A61 2.21808 0.00000 0.00007 0.00018 0.00026 2.21834 A62 1.96349 -0.00004 -0.00005 0.00009 0.00005 1.96354 A63 2.15794 0.00004 0.00020 0.00002 0.00021 2.15815 A64 1.99811 0.00002 0.00011 0.00009 0.00020 1.99831 A65 2.12712 -0.00006 -0.00030 -0.00011 -0.00041 2.12670 A66 2.09528 -0.00003 -0.00021 0.00002 -0.00019 2.09509 A67 2.06651 0.00002 0.00007 -0.00004 0.00003 2.06654 A68 2.12136 0.00001 0.00014 0.00001 0.00015 2.12151 D1 -2.72817 -0.00037 0.02191 0.00163 0.02358 -2.70459 D2 -0.88702 -0.00020 0.02177 -0.00059 0.02115 -0.86587 D3 1.37928 0.00006 0.02173 -0.00035 0.02136 1.40064 D4 -2.19220 0.00028 0.02524 0.03152 0.05672 -2.13548 D5 2.24371 0.00010 0.02495 0.03256 0.05752 2.30123 D6 -0.08330 0.00019 0.02453 0.03243 0.05698 -0.02632 D7 0.76398 0.00016 -0.01792 -0.01078 -0.02874 0.73524 D8 2.57389 -0.00018 -0.01558 -0.00776 -0.02331 2.55058 D9 -1.41110 -0.00038 -0.01598 -0.00861 -0.02459 -1.43569 D10 -1.62378 -0.00022 -0.00626 0.01316 0.00690 -1.61688 D11 2.78883 -0.00006 -0.00876 0.01297 0.00423 2.79307 D12 0.57742 -0.00007 -0.00694 0.01438 0.00741 0.58483 D13 -0.49086 0.00043 0.01803 0.01822 0.03626 -0.45460 D14 1.38113 0.00018 0.02123 0.01868 0.03991 1.42104 D15 -2.67004 0.00003 0.01936 0.01624 0.03559 -2.63445 D16 -1.37883 -0.00028 -0.04535 -0.03768 -0.08301 -1.46183 D17 2.99011 -0.00017 -0.04197 -0.03702 -0.07899 2.91112 D18 0.78336 -0.00002 -0.04373 -0.03638 -0.08014 0.70322 D19 2.35947 -0.00024 -0.07884 -0.06617 -0.14500 2.21448 D20 0.25111 -0.00023 -0.08109 -0.06828 -0.14937 0.10174 D21 -1.84086 -0.00009 -0.07891 -0.06623 -0.14517 -1.98602 D22 -2.37681 0.00004 0.02383 -0.00637 0.01751 -2.35930 D23 -0.41999 0.00006 0.02598 -0.00588 0.02006 -0.39993 D24 1.76792 -0.00003 0.02411 -0.00576 0.01834 1.78626 D25 -2.63684 0.00003 -0.01001 0.01102 0.00096 -2.63588 D26 1.67182 0.00003 -0.01270 0.01053 -0.00211 1.66971 D27 -0.49103 0.00005 -0.01212 0.01126 -0.00086 -0.49189 D28 -2.31582 -0.00019 0.01772 0.00078 0.01851 -2.29732 D29 -0.08896 -0.00006 0.01796 0.00045 0.01844 -0.07052 D30 1.95187 -0.00006 0.01823 0.00125 0.01948 1.97135 D31 2.50167 -0.00018 -0.02666 -0.00147 -0.02814 2.47353 D32 0.37556 0.00003 -0.02464 -0.00111 -0.02580 0.34976 D33 -1.67381 -0.00006 -0.02685 -0.00081 -0.02765 -1.70145 D34 1.17029 0.00003 -0.00901 0.00028 -0.00877 1.16152 D35 -0.96985 -0.00007 -0.01120 0.00017 -0.01100 -0.98085 D36 -3.04573 -0.00002 -0.00949 0.00002 -0.00948 -3.05521 D37 -1.85671 0.00007 -0.01298 0.00095 -0.01206 -1.86876 D38 2.28634 -0.00003 -0.01517 0.00085 -0.01429 2.27205 D39 0.21045 0.00002 -0.01346 0.00069 -0.01276 0.19770 D40 0.09384 -0.00002 -0.00144 0.00275 0.00131 0.09514 D41 -3.06510 0.00007 -0.00110 0.00373 0.00262 -3.06248 D42 3.11972 -0.00008 0.00261 0.00206 0.00467 3.12439 D43 -0.03922 0.00002 0.00294 0.00304 0.00599 -0.03323 D44 3.06618 -0.00003 0.00251 -0.00168 0.00083 3.06701 D45 -0.08207 -0.00004 0.00297 -0.00224 0.00073 -0.08134 D46 0.04086 0.00000 -0.00143 -0.00099 -0.00242 0.03844 D47 -3.10739 -0.00000 -0.00097 -0.00155 -0.00253 -3.10992 D48 -3.13791 0.00004 -0.00445 -0.00035 -0.00480 3.14047 D49 0.02094 -0.00006 -0.00478 -0.00132 -0.00610 0.01485 D50 -0.00901 0.00005 -0.00112 0.00087 -0.00024 -0.00926 D51 -3.13335 -0.00005 -0.00144 -0.00010 -0.00154 -3.13489 D52 3.14023 -0.00000 -0.00099 0.00490 0.00391 -3.13905 D53 -0.00101 0.00006 0.00437 -0.00229 0.00209 0.00108 D54 0.01145 -0.00001 -0.00436 0.00367 -0.00070 0.01075 D55 -3.12979 0.00005 0.00100 -0.00352 -0.00252 -3.13231 D56 1.19615 -0.00001 -0.03319 -0.00065 -0.03379 1.16235 D57 -3.02616 -0.00005 -0.03161 0.00017 -0.03149 -3.05765 D58 -0.91367 -0.00003 -0.03109 -0.00038 -0.03148 -0.94515 D59 -2.98153 0.00002 -0.03129 0.00201 -0.02923 -3.01076 D60 -0.92065 -0.00002 -0.02971 0.00283 -0.02692 -0.94757 D61 1.19183 -0.00000 -0.02919 0.00228 -0.02691 1.16492 D62 -0.86434 -0.00003 -0.02929 0.00212 -0.02711 -0.89145 D63 1.19655 -0.00007 -0.02771 0.00295 -0.02481 1.17174 D64 -2.97416 -0.00005 -0.02719 0.00240 -0.02480 -2.99896 D65 1.80108 0.00003 -0.00193 0.00112 -0.00081 1.80027 D66 -0.22856 0.00006 -0.00385 0.00040 -0.00345 -0.23200 D67 -2.35153 0.00009 -0.00194 0.00018 -0.00176 -2.35329 D68 -2.32672 -0.00010 0.00007 0.00127 0.00134 -2.32538 D69 1.92683 -0.00006 -0.00185 0.00055 -0.00130 1.92553 D70 -0.19615 -0.00004 0.00006 0.00033 0.00039 -0.19576 D71 -0.26999 -0.00009 -0.00193 0.00082 -0.00110 -0.27109 D72 -2.29962 -0.00005 -0.00386 0.00009 -0.00375 -2.30337 D73 1.86058 -0.00003 -0.00194 -0.00013 -0.00205 1.85853 D74 -2.57187 0.00006 0.02018 0.00127 0.02148 -2.55039 D75 -0.49636 -0.00002 0.02077 0.00144 0.02224 -0.47412 D76 1.55973 0.00004 0.02265 0.00067 0.02333 1.58306 D77 1.61507 0.00001 0.02036 0.00034 0.02070 1.63577 D78 -2.59261 -0.00006 0.02095 0.00051 0.02147 -2.57115 D79 -0.53652 -0.00001 0.02283 -0.00027 0.02255 -0.51397 D80 -0.50795 0.00001 0.02001 0.00044 0.02044 -0.48752 D81 1.56755 -0.00006 0.02060 0.00061 0.02120 1.58875 D82 -2.65954 -0.00001 0.02248 -0.00016 0.02228 -2.63726 D83 0.47235 -0.00001 -0.01489 0.00085 -0.01404 0.45831 D84 -1.56734 -0.00002 -0.01397 -0.00134 -0.01532 -1.58267 D85 2.64907 -0.00005 -0.01581 0.00002 -0.01578 2.63330 D86 2.46929 -0.00001 -0.01095 0.00091 -0.01006 2.45923 D87 0.42960 -0.00001 -0.01003 -0.00128 -0.01135 0.41825 D88 -1.63717 -0.00005 -0.01187 0.00008 -0.01180 -1.64897 D89 -1.70026 0.00003 -0.01306 0.00108 -0.01199 -1.71225 D90 2.54324 0.00003 -0.01215 -0.00111 -0.01328 2.52996 D91 0.47647 -0.00000 -0.01399 0.00025 -0.01373 0.46274 D92 3.14080 0.00004 0.00359 -0.00342 0.00018 3.14098 D93 -0.00973 0.00005 0.00315 -0.00476 -0.00161 -0.01134 D94 -0.00117 -0.00002 -0.00220 0.00435 0.00215 0.00097 D95 3.13148 -0.00001 -0.00264 0.00300 0.00036 3.13184 D96 -0.01871 0.00000 0.00106 -0.00302 -0.00196 -0.02067 D97 3.13211 -0.00001 0.00152 -0.00163 -0.00012 3.13200 D98 3.13002 0.00001 0.00057 -0.00242 -0.00185 3.12817 D99 -0.00234 -0.00000 0.00102 -0.00103 -0.00001 -0.00235 Item Value Threshold Converged? Maximum Force 0.002175 0.002500 YES RMS Force 0.000239 0.001667 YES Maximum Displacement 0.341373 0.010000 NO RMS Displacement 0.086033 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.893374 0.000000 3 O 1.674912 1.620387 0.000000 4 O 1.589363 4.030005 2.511402 0.000000 5 O 1.588688 3.156846 2.552049 2.474973 0.000000 6 O 3.643583 1.595852 2.560405 4.924739 4.249286 7 O 4.110937 1.605054 2.522533 4.846954 4.386155 8 O 6.718229 8.311734 6.802230 5.491469 7.951399 9 O 5.295313 7.236896 5.728838 4.443329 6.709136 10 O 4.438380 6.366147 4.802338 2.904518 5.268126 11 O 1.475826 3.559404 2.605748 2.615185 2.654887 12 O 3.204706 1.483171 2.586448 4.458930 2.723328 13 O 6.118666 8.685975 7.104027 4.685833 6.728191 14 O 9.538130 11.717236 10.309462 8.036044 9.596045 15 N 6.609759 8.652586 7.113681 5.026007 7.218134 16 N 7.665638 10.033195 8.528772 6.149739 7.955380 17 C 2.650342 5.244741 3.667647 1.450215 3.701370 18 C 5.809216 7.687179 6.128499 4.291350 6.672453 19 C 3.741552 5.843579 4.227319 2.429319 4.897173 20 C 6.155862 8.145099 6.552957 4.793444 7.258853 21 C 4.993891 7.196134 5.594224 3.804167 6.203181 22 C 6.646251 9.015006 7.457363 5.108674 7.151049 23 C 8.583453 10.734545 9.288752 7.041408 8.772789 24 C 7.552600 9.347495 7.894068 5.972264 8.020529 25 C 8.465863 10.334911 8.917077 6.893577 8.750333 26 H 2.155356 2.630644 2.582341 3.296795 0.989792 27 H 3.639852 2.173291 2.562173 4.768363 4.576463 28 H 4.363785 2.162416 2.900460 4.925851 4.379706 29 H 6.518008 8.075757 6.595530 5.458230 7.871392 30 H 5.936270 8.001632 6.512941 5.144779 7.325979 31 H 7.933278 10.448657 8.955606 6.496457 8.149233 32 H 2.667487 5.277855 3.784821 2.089971 3.914713 33 H 3.290534 6.030870 4.509499 2.056875 3.970761 34 H 6.348044 7.876189 6.395756 4.885071 7.217140 35 H 3.662366 5.296864 3.737682 2.637708 4.982019 36 H 7.012783 9.153592 7.546821 5.630790 8.054473 37 H 5.186456 7.671358 6.072113 4.019466 6.265658 38 H 7.697098 9.203464 7.807278 6.159420 8.230960 39 H 9.285626 10.979363 9.626368 7.732659 9.504037 6 7 8 9 10 6 O 0.000000 7 O 2.500037 0.000000 8 O 8.691494 8.392680 0.000000 9 O 7.330692 7.764310 2.634183 0.000000 10 O 7.214010 6.632845 3.200386 3.546283 0.000000 11 O 3.684908 4.941396 6.986579 5.068455 5.197526 12 O 2.595290 2.628596 9.352439 8.208745 7.052332 13 O 9.444484 9.288780 4.346660 4.283273 3.022157 14 O 12.858627 11.994861 7.486002 8.540643 6.089899 15 N 9.563053 8.855873 3.587251 4.787402 2.357188 16 N 11.024945 10.449711 5.640556 6.337974 4.192701 17 C 5.874839 6.062790 4.582643 3.266104 2.409453 18 C 8.461645 7.844949 2.387906 3.619485 1.413803 19 C 6.431234 6.323326 3.118045 2.415419 1.429393 20 C 8.657103 8.422373 1.413817 2.467476 2.395567 21 C 7.588818 7.717710 2.428207 1.428001 2.378518 22 C 9.905396 9.441912 4.394816 4.978593 2.979727 23 C 11.830113 10.985477 6.299344 7.406611 4.922947 24 C 10.371640 9.365452 4.408897 6.017641 3.328582 25 C 11.442079 10.386625 5.670503 7.184324 4.478206 26 H 3.755472 3.914467 8.679592 7.437847 6.074944 27 H 0.971772 2.877959 8.008528 6.605988 6.832851 28 H 3.367752 0.972574 8.578930 8.154433 6.591188 29 H 8.285394 8.234437 0.977027 1.972083 3.613563 30 H 8.012668 8.620973 3.168517 0.969391 4.299005 31 H 11.414417 10.991939 6.338937 6.729356 4.867186 32 H 5.627565 6.260585 4.929092 3.030401 3.351835 33 H 6.764918 6.892376 4.984038 3.834379 2.596865 34 H 8.664004 7.811202 2.340769 4.180718 2.063631 35 H 5.762637 5.631127 3.107972 2.443906 2.076724 36 H 9.661080 9.485959 2.077395 3.069912 3.238489 37 H 8.083635 8.355082 3.314884 2.090557 2.897844 38 H 10.214932 9.045124 4.220337 6.133307 3.455349 39 H 12.141050 10.909247 6.421317 8.123896 5.336391 11 12 13 14 15 11 O 0.000000 12 O 3.924537 0.000000 13 O 6.484208 9.105461 0.000000 14 O 10.340508 11.895939 4.569357 0.000000 15 N 7.321583 9.223655 2.307591 4.061500 0.000000 16 N 8.313556 10.324795 2.284010 2.286832 2.334957 17 C 3.015638 5.777017 3.599449 7.526040 4.334451 18 C 6.448559 8.439209 2.798356 5.529118 1.470398 19 C 4.163589 6.631106 3.353749 7.199774 3.469364 20 C 6.454402 9.007998 2.936557 6.417858 2.563423 21 C 5.074218 8.015036 2.941493 7.160059 3.459439 22 C 7.225426 9.438664 1.223214 3.591066 1.400517 23 C 9.380774 11.013895 3.619397 1.218468 2.846153 24 C 8.417823 9.891129 3.548811 3.576267 1.382757 25 C 9.364148 10.742239 4.070246 2.395744 2.408554 26 H 3.063236 1.844631 7.696698 10.480092 8.088525 27 H 3.517050 3.389917 9.075164 12.665201 9.188780 28 H 5.407205 2.767535 9.264765 11.630400 8.701728 29 H 6.602143 9.174290 4.752662 8.282888 4.366283 30 H 5.538101 8.923909 4.425566 8.776125 5.243727 31 H 8.482676 10.648184 2.471599 2.481662 3.241610 32 H 2.456385 5.847412 4.200503 8.404679 5.209048 33 H 3.677502 6.362157 2.889952 6.747822 4.007125 34 H 7.076120 8.720339 3.843427 5.919741 2.052162 35 H 4.064747 6.282593 4.418233 8.110561 4.239221 36 H 7.239322 9.957639 2.711190 6.016330 2.632213 37 H 5.158840 8.337075 2.330733 6.832224 3.584343 38 H 8.616748 9.850098 4.385007 4.508219 2.081257 39 H 10.260500 11.376246 5.151764 2.704365 3.389299 16 17 18 19 20 16 N 0.000000 17 C 5.424145 0.000000 18 C 3.694904 3.571143 0.000000 19 C 5.103719 1.515029 2.348480 0.000000 20 C 4.404251 3.723497 1.546836 2.417420 0.000000 21 C 4.952767 2.534009 2.435487 1.538092 1.549482 22 C 1.378624 4.251996 2.476338 3.783489 3.097056 23 C 1.414502 6.494825 4.313525 6.054351 5.244189 24 C 2.675264 5.505792 2.468761 4.622100 3.686871 25 C 2.385855 6.461877 3.733015 5.766357 4.859911 26 H 8.893762 4.576676 7.488227 5.693293 8.083158 27 H 10.753947 5.533356 8.001695 5.945604 8.064174 28 H 10.230291 6.231597 7.803145 6.483850 8.547296 29 H 6.321069 4.496838 3.099096 3.126202 1.920548 30 H 6.550325 3.856461 4.242136 3.208822 2.918685 31 H 1.014233 5.716030 4.494467 5.607151 5.027383 32 H 6.229324 1.093665 4.369701 2.149824 4.175991 33 H 4.654431 1.092705 3.614225 2.147560 3.876051 34 H 4.386067 4.372893 1.094358 3.038666 2.146022 35 H 6.086894 2.152238 2.919349 1.099136 2.905433 36 H 4.042362 4.453148 2.203363 3.336386 1.097178 37 H 4.555500 2.601738 2.966551 2.180592 2.180294 38 H 3.757020 5.815814 2.580943 4.765374 3.833814 39 H 3.376737 7.410514 4.593686 6.679486 5.758751 21 22 23 24 25 21 C 0.000000 22 C 3.584677 0.000000 23 C 6.028047 2.518547 0.000000 24 C 4.753684 2.418856 2.429585 0.000000 25 C 5.864443 2.847093 1.454774 1.349452 0.000000 26 H 7.032345 8.091431 9.662046 8.836688 9.580499 27 H 6.996175 9.566911 11.593220 10.044866 11.176854 28 H 7.948480 9.312928 10.665637 9.094860 10.042103 29 H 2.309607 5.016179 7.101057 5.302307 6.560677 30 H 1.963268 5.246577 7.694175 6.516754 7.603929 31 H 5.375796 2.028804 2.071968 3.689420 3.305977 32 H 2.733474 5.035477 7.389904 6.451037 7.421034 33 H 2.833846 3.615410 5.799651 5.197076 5.977778 34 H 3.238456 3.338892 4.712038 2.461440 3.810676 35 H 2.158633 4.766112 6.937717 5.249483 6.482566 36 H 2.215881 2.876718 4.916373 3.722095 4.706307 37 H 1.090479 3.273892 5.788995 4.959677 5.892875 38 H 5.004747 3.359938 3.431790 1.084491 2.131132 39 H 6.839398 3.928595 2.187014 2.125627 1.081555 26 27 28 29 30 26 H 0.000000 27 H 4.270851 0.000000 28 H 3.914975 3.797394 0.000000 29 H 8.566763 7.538005 8.528780 0.000000 30 H 8.078677 7.277577 9.037946 2.492547 0.000000 31 H 9.109064 11.166488 10.792253 6.935188 6.833084 32 H 4.718204 5.211651 6.578324 4.631694 3.474599 33 H 4.932233 6.503018 6.964561 5.026199 4.264059 34 H 7.954284 8.189282 7.731736 3.182106 4.875124 35 H 5.639928 5.193430 5.881779 2.950483 3.380125 36 H 8.924603 9.068915 9.596597 2.573378 3.202768 37 H 7.159948 7.547874 8.567043 3.237667 2.187714 38 H 8.976857 9.866476 8.762818 5.150608 6.727057 39 H 10.288629 11.901398 10.498541 7.350420 8.575414 31 32 33 34 35 31 H 0.000000 32 H 6.427108 0.000000 33 H 4.821268 1.793255 0.000000 34 H 5.284428 5.171546 4.557767 0.000000 35 H 6.651953 2.529226 3.054390 3.276097 0.000000 36 H 4.580823 4.850723 4.392499 2.817486 3.947899 37 H 4.789125 2.705089 2.524830 3.941215 3.029912 38 H 4.770691 6.761657 5.696270 2.099482 5.181196 39 H 4.219350 8.397886 6.966293 4.471407 7.314853 36 37 38 39 36 H 0.000000 37 H 2.392286 0.000000 38 H 4.048633 5.423036 0.000000 39 H 5.627024 6.933067 2.487725 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.772813 -0.423692 -1.033411 2 15 0 -5.031332 -0.602627 0.766223 3 8 0 -3.504067 -0.162699 0.450664 4 8 0 -1.243478 -0.459791 -0.602244 5 8 0 -3.081325 -1.956550 -1.314651 6 8 0 -5.922482 0.677851 0.430109 7 8 0 -5.067375 -0.646829 2.370264 8 8 0 2.344003 3.174289 1.417574 9 8 0 0.751534 3.510153 -0.653695 10 8 0 1.275686 0.255712 0.653978 11 8 0 -3.169129 0.602046 -2.017716 12 8 0 -5.430669 -1.843101 0.058020 13 8 0 3.288513 0.191151 -1.599418 14 8 0 6.415673 -2.871574 -0.288082 15 7 0 3.606014 -0.098855 0.667753 16 7 0 4.837799 -1.328988 -0.888365 17 6 0 -0.276468 0.454731 -1.178144 18 6 0 2.517646 0.827075 1.014422 19 6 0 0.468873 1.181566 -0.077466 20 6 0 2.592598 2.238937 0.386945 21 6 0 1.425118 2.251189 -0.631749 22 6 0 3.863899 -0.375570 -0.680718 23 6 0 5.581112 -2.058621 0.068680 24 6 0 4.270754 -0.783365 1.668545 25 6 0 5.222130 -1.711474 1.435058 26 1 0 -4.012664 -2.186343 -1.070744 27 1 0 -5.438240 1.516677 0.508987 28 1 0 -4.735816 -1.494041 2.714067 29 1 0 1.719369 3.821516 1.036115 30 1 0 1.121839 4.043442 -1.373553 31 1 0 5.038602 -1.534401 -1.861068 32 1 0 -0.788873 1.176067 -1.820965 33 1 0 0.422970 -0.144608 -1.766008 34 1 0 2.574672 0.947320 2.100659 35 1 0 -0.247767 1.666041 0.600628 36 1 0 3.565681 2.423013 -0.085310 37 1 0 1.788036 1.974510 -1.622144 38 1 0 3.971603 -0.511040 2.674760 39 1 0 5.727041 -2.220529 2.244805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3435049 0.0788489 0.0732806 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2772.2879658617 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45183099 A.U. after 13 cycles Convg = 0.2261D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001786161 RMS 0.000281572 Step number 44 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+01 RLast= 3.47D-01 DXMaxT set to 9.29D-01 Eigenvalues --- 0.00011 0.00224 0.00276 0.00338 0.00377 Eigenvalues --- 0.00435 0.00561 0.01153 0.01446 0.01712 Eigenvalues --- 0.02455 0.02597 0.02638 0.02664 0.02693 Eigenvalues --- 0.02779 0.02828 0.02888 0.03406 0.03588 Eigenvalues --- 0.03861 0.04232 0.04571 0.05303 0.05373 Eigenvalues --- 0.05377 0.05561 0.05618 0.05749 0.05843 Eigenvalues --- 0.06014 0.06523 0.06668 0.07661 0.07905 Eigenvalues --- 0.08726 0.10952 0.11807 0.13395 0.13993 Eigenvalues --- 0.14960 0.15076 0.15210 0.15659 0.15861 Eigenvalues --- 0.15959 0.16001 0.16014 0.16143 0.16227 Eigenvalues --- 0.16536 0.16603 0.17059 0.17767 0.18647 Eigenvalues --- 0.19036 0.19942 0.20661 0.21038 0.21730 Eigenvalues --- 0.22211 0.22451 0.23197 0.23679 0.23836 Eigenvalues --- 0.24300 0.24655 0.25031 0.25649 0.26781 Eigenvalues --- 0.28281 0.28933 0.30955 0.33641 0.33825 Eigenvalues --- 0.34250 0.34308 0.34431 0.34893 0.36580 Eigenvalues --- 0.37930 0.39015 0.41712 0.44466 0.45900 Eigenvalues --- 0.48540 0.49306 0.50266 0.51127 0.51789 Eigenvalues --- 0.52234 0.53756 0.55097 0.57286 0.61009 Eigenvalues --- 0.61471 0.62446 0.66540 0.66630 0.76741 Eigenvalues --- 0.77112 0.78366 0.86769 0.92855 0.93980 Eigenvalues --- 0.95151 0.98915 0.99919 1.00980 1.02235 Eigenvalues --- 1.403971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.48509 0.18591 -0.67100 Cosine: 0.968 > 0.500 Length: 1.467 GDIIS step was calculated using 3 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.11151324 RMS(Int)= 0.01288264 Iteration 2 RMS(Cart)= 0.08941910 RMS(Int)= 0.00165131 Iteration 3 RMS(Cart)= 0.00416751 RMS(Int)= 0.00003689 Iteration 4 RMS(Cart)= 0.00000749 RMS(Int)= 0.00003686 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003686 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16512 0.00042 0.00382 0.00483 0.00864 3.17377 R2 3.00346 0.00090 -0.00284 -0.00334 -0.00618 2.99728 R3 3.00219 0.00108 -0.00362 -0.00584 -0.00946 2.99272 R4 2.78891 0.00009 0.00061 0.00033 0.00094 2.78984 R5 3.06209 0.00123 -0.00231 -0.00457 -0.00688 3.05521 R6 3.01572 -0.00111 0.00216 0.00438 0.00655 3.02227 R7 3.03311 -0.00105 0.00049 0.00084 0.00133 3.03444 R8 2.80279 0.00033 0.00076 0.00106 0.00182 2.80460 R9 2.74051 -0.00054 0.00125 0.00123 0.00248 2.74299 R10 1.87044 0.00114 0.00005 -0.00009 -0.00004 1.87039 R11 1.83638 0.00017 0.00008 0.00005 0.00013 1.83652 R12 1.83790 0.00005 0.00009 0.00006 0.00016 1.83806 R13 2.67173 0.00057 -0.00056 -0.00142 -0.00199 2.66974 R14 1.84631 0.00011 0.00009 0.00007 0.00017 1.84648 R15 2.69853 0.00002 -0.00031 -0.00091 -0.00123 2.69730 R16 1.83188 -0.00001 0.00017 0.00010 0.00027 1.83215 R17 2.67170 0.00036 -0.00182 -0.00144 -0.00325 2.66845 R18 2.70116 0.00028 0.00001 -0.00068 -0.00071 2.70045 R19 2.31154 0.00039 -0.00001 -0.00008 -0.00009 2.31145 R20 2.30257 0.00012 -0.00010 -0.00010 -0.00020 2.30237 R21 2.77865 0.00007 0.00087 0.00072 0.00159 2.78024 R22 2.64659 -0.00044 0.00054 0.00124 0.00178 2.64837 R23 2.61303 0.00009 -0.00044 -0.00051 -0.00094 2.61209 R24 2.60522 0.00014 -0.00027 -0.00063 -0.00090 2.60432 R25 2.67302 0.00000 0.00038 0.00053 0.00091 2.67393 R26 1.91662 0.00004 0.00002 0.00001 0.00004 1.91666 R27 2.86299 -0.00003 0.00085 0.00149 0.00234 2.86533 R28 2.06673 0.00003 -0.00006 -0.00003 -0.00009 2.06663 R29 2.06491 0.00008 -0.00068 -0.00103 -0.00170 2.06321 R30 2.92310 -0.00049 0.00046 0.00062 0.00113 2.92422 R31 2.06804 -0.00002 0.00003 0.00003 0.00005 2.06809 R32 2.90657 -0.00006 0.00077 0.00123 0.00196 2.90854 R33 2.07707 -0.00000 -0.00002 0.00035 0.00032 2.07739 R34 2.92810 -0.00029 0.00091 0.00061 0.00154 2.92964 R35 2.07337 -0.00017 0.00016 0.00029 0.00046 2.07382 R36 2.06071 -0.00004 0.00021 0.00008 0.00028 2.06099 R37 2.74912 0.00009 0.00002 -0.00035 -0.00033 2.74879 R38 2.55009 0.00004 0.00008 0.00014 0.00023 2.55032 R39 2.04939 0.00004 0.00006 0.00003 0.00009 2.04948 R40 2.04384 0.00004 -0.00001 -0.00003 -0.00004 2.04380 A1 1.75511 -0.00074 0.00588 0.00767 0.01356 1.76867 A2 1.79509 0.00070 -0.00178 -0.00041 -0.00216 1.79293 A3 1.94488 0.00004 -0.00424 -0.00657 -0.01081 1.93407 A4 1.78541 0.00037 -0.00388 -0.00329 -0.00716 1.77825 A5 2.04330 -0.00019 0.00084 0.00030 0.00117 2.04447 A6 2.09484 -0.00017 0.00346 0.00325 0.00670 2.10154 A7 1.84156 0.00002 -0.00074 -0.00519 -0.00594 1.83562 A8 1.79596 -0.00023 0.00103 0.00398 0.00501 1.80097 A9 1.96910 0.00018 0.00061 0.00189 0.00251 1.97160 A10 1.79265 0.00003 0.00188 0.00392 0.00581 1.79846 A11 2.00442 -0.00004 0.00077 0.00259 0.00337 2.00779 A12 2.03545 0.00002 -0.00331 -0.00697 -0.01028 2.02517 A13 2.14332 0.00179 -0.00354 0.00234 -0.00120 2.14212 A14 2.11714 -0.00014 0.00490 0.00598 0.01088 2.12802 A15 1.94239 0.00017 0.00140 0.00691 0.00832 1.95071 A16 1.97931 0.00021 -0.00251 -0.00452 -0.00703 1.97228 A17 1.94939 0.00007 -0.00266 -0.00536 -0.00802 1.94136 A18 1.84010 0.00002 0.00023 0.00072 0.00096 1.84106 A19 1.89255 -0.00010 0.00047 0.00037 0.00084 1.89339 A20 1.94393 -0.00024 0.00198 0.00211 0.00380 1.94773 A21 2.08027 0.00002 -0.00050 -0.00059 -0.00109 2.07918 A22 2.09085 -0.00008 0.00072 0.00085 0.00157 2.09242 A23 2.10661 0.00005 0.00009 -0.00018 -0.00011 2.10650 A24 2.24727 -0.00002 0.00001 0.00013 0.00012 2.24739 A25 2.00907 -0.00002 0.00030 0.00046 0.00076 2.00983 A26 2.02682 0.00004 -0.00029 -0.00056 -0.00085 2.02597 A27 1.91992 -0.00007 0.00532 0.00857 0.01388 1.93380 A28 1.91444 -0.00005 0.00026 -0.00029 -0.00011 1.91434 A29 1.86981 0.00011 -0.00733 -0.01112 -0.01844 1.85137 A30 1.91887 -0.00005 0.00044 -0.00035 0.00004 1.91891 A31 1.91674 0.00004 0.00041 0.00045 0.00091 1.91765 A32 1.92351 0.00002 0.00080 0.00259 0.00336 1.92687 A33 1.91306 -0.00024 0.00140 0.00165 0.00307 1.91614 A34 1.88390 0.00010 0.00091 0.00043 0.00125 1.88516 A35 1.92116 0.00006 -0.00068 -0.00069 -0.00134 1.91981 A36 2.03003 0.00010 -0.00129 -0.00137 -0.00261 2.02742 A37 1.83862 0.00009 -0.00071 -0.00011 -0.00084 1.83779 A38 1.87531 -0.00011 0.00027 0.00001 0.00029 1.87559 A39 1.91634 -0.00009 0.00013 0.00019 0.00039 1.91673 A40 1.85869 -0.00008 0.00210 0.00154 0.00347 1.86216 A41 1.91540 0.00009 -0.00178 -0.00106 -0.00281 1.91260 A42 1.95808 0.00021 -0.00194 -0.00090 -0.00276 1.95532 A43 1.91655 -0.00006 0.00109 0.00026 0.00131 1.91786 A44 1.89774 -0.00007 0.00038 -0.00003 0.00037 1.89811 A45 1.87509 -0.00014 0.00165 0.00131 0.00296 1.87805 A46 1.91935 0.00004 0.00089 0.00110 0.00199 1.92134 A47 1.93769 0.00009 -0.00100 -0.00060 -0.00161 1.93609 A48 1.81049 0.00009 0.00024 -0.00002 0.00014 1.81062 A49 1.95057 0.00003 -0.00102 -0.00135 -0.00233 1.94824 A50 1.96485 -0.00012 -0.00054 -0.00030 -0.00081 1.96404 A51 1.90221 -0.00012 -0.00026 -0.00060 -0.00079 1.90142 A52 1.95248 -0.00003 -0.00009 0.00008 0.00003 1.95251 A53 1.94627 0.00004 -0.00061 0.00036 -0.00029 1.94598 A54 1.79878 0.00012 0.00173 0.00132 0.00289 1.80167 A55 1.93667 0.00006 -0.00050 -0.00091 -0.00138 1.93529 A56 1.92233 -0.00006 -0.00012 -0.00022 -0.00028 1.92205 A57 2.14717 0.00003 -0.00037 -0.00022 -0.00058 2.14659 A58 2.14074 -0.00010 0.00045 0.00033 0.00078 2.14152 A59 1.99516 0.00007 -0.00008 -0.00011 -0.00020 1.99496 A60 2.10131 0.00004 -0.00021 -0.00038 -0.00059 2.10072 A61 2.21834 0.00002 0.00018 0.00039 0.00057 2.21891 A62 1.96354 -0.00006 0.00003 -0.00000 0.00002 1.96356 A63 2.15815 -0.00003 0.00013 0.00024 0.00036 2.15852 A64 1.99831 0.00003 0.00007 -0.00006 0.00001 1.99832 A65 2.12670 -0.00001 -0.00019 -0.00017 -0.00037 2.12633 A66 2.09509 -0.00001 -0.00008 -0.00001 -0.00009 2.09499 A67 2.06654 0.00001 -0.00001 -0.00004 -0.00005 2.06649 A68 2.12151 0.00000 0.00008 0.00004 0.00012 2.12163 D1 -2.70459 -0.00069 -0.02141 0.00403 -0.01740 -2.72199 D2 -0.86587 -0.00033 -0.02427 0.00265 -0.02164 -0.88751 D3 1.40064 -0.00003 -0.02388 0.00229 -0.02154 1.37910 D4 -2.13548 0.00077 0.06891 0.09898 0.16785 -1.96763 D5 2.30123 0.00015 0.07010 0.09812 0.16825 2.46947 D6 -0.02632 0.00020 0.06823 0.09643 0.16468 0.13836 D7 0.73524 0.00015 -0.01265 -0.04188 -0.05455 0.68069 D8 2.55058 -0.00034 -0.00803 -0.03479 -0.04281 2.50777 D9 -1.43569 -0.00039 -0.00780 -0.03494 -0.04272 -1.47841 D10 -1.61688 -0.00017 0.04948 0.03978 0.08926 -1.52762 D11 2.79307 -0.00012 0.04731 0.03577 0.08309 2.87615 D12 0.58483 -0.00009 0.05032 0.04052 0.09084 0.67568 D13 -0.45460 0.00047 0.02579 0.05238 0.07817 -0.37643 D14 1.42104 0.00024 0.02735 0.05644 0.08377 1.50481 D15 -2.63445 0.00025 0.02506 0.05218 0.07724 -2.55722 D16 -1.46183 -0.00009 -0.04234 -0.08715 -0.12948 -1.59131 D17 2.91112 -0.00005 -0.04247 -0.08411 -0.12660 2.78452 D18 0.70322 -0.00003 -0.04281 -0.08601 -0.12882 0.57440 D19 2.21448 -0.00024 -0.11404 -0.18372 -0.29770 1.91677 D20 0.10174 -0.00010 -0.11810 -0.18856 -0.30664 -0.20490 D21 -1.98602 -0.00017 -0.11486 -0.18497 -0.29991 -2.28594 D22 -2.35930 -0.00001 0.01218 0.01141 0.02363 -2.33568 D23 -0.39993 0.00004 0.01375 0.01260 0.02632 -0.37361 D24 1.78626 -0.00002 0.01298 0.01259 0.02557 1.81183 D25 -2.63588 0.00006 -0.00384 -0.00893 -0.01283 -2.64871 D26 1.66971 0.00001 -0.00573 -0.01021 -0.01587 1.65384 D27 -0.49189 0.00008 -0.00505 -0.01025 -0.01531 -0.50720 D28 -2.29732 -0.00002 0.01160 0.01230 0.02392 -2.27339 D29 -0.07052 0.00002 0.01156 0.01199 0.02361 -0.04691 D30 1.97135 -0.00002 0.01204 0.01188 0.02393 1.99529 D31 2.47353 0.00011 -0.01690 -0.01485 -0.03176 2.44177 D32 0.34976 -0.00005 -0.01591 -0.01480 -0.03076 0.31899 D33 -1.70145 0.00003 -0.01660 -0.01508 -0.03168 -1.73313 D34 1.16152 0.00003 -0.00499 -0.00836 -0.01338 1.14814 D35 -0.98085 0.00001 -0.00640 -0.00926 -0.01564 -0.99649 D36 -3.05521 0.00004 -0.00548 -0.00840 -0.01387 -3.06908 D37 -1.86876 0.00007 -0.00812 -0.00915 -0.01730 -1.88607 D38 2.27205 0.00005 -0.00953 -0.01005 -0.01955 2.25250 D39 0.19770 0.00007 -0.00861 -0.00919 -0.01779 0.17990 D40 0.09514 -0.00003 -0.00004 0.00234 0.00231 0.09746 D41 -3.06248 0.00002 0.00027 0.00236 0.00264 -3.05984 D42 3.12439 -0.00007 0.00316 0.00321 0.00637 3.13077 D43 -0.03323 -0.00003 0.00347 0.00323 0.00670 -0.02653 D44 3.06701 -0.00003 0.00162 -0.00044 0.00118 3.06819 D45 -0.08134 -0.00003 0.00167 -0.00040 0.00128 -0.08007 D46 0.03844 0.00001 -0.00152 -0.00122 -0.00274 0.03570 D47 -3.10992 0.00001 -0.00147 -0.00118 -0.00264 -3.11256 D48 3.14047 0.00002 -0.00304 -0.00452 -0.00756 3.13292 D49 0.01485 -0.00002 -0.00334 -0.00453 -0.00787 0.00698 D50 -0.00926 0.00002 -0.00053 -0.00014 -0.00066 -0.00992 D51 -3.13489 -0.00002 -0.00083 -0.00015 -0.00098 -3.13586 D52 -3.13905 -0.00007 0.00213 0.00066 0.00279 -3.13626 D53 0.00108 0.00008 0.00096 0.00326 0.00422 0.00530 D54 0.01075 -0.00007 -0.00041 -0.00376 -0.00417 0.00659 D55 -3.13231 0.00008 -0.00158 -0.00116 -0.00273 -3.13504 D56 1.16235 0.00017 -0.02024 -0.00933 -0.02952 1.13283 D57 -3.05765 0.00015 -0.01875 -0.00784 -0.02666 -3.08430 D58 -0.94515 0.00016 -0.01881 -0.00830 -0.02712 -0.97228 D59 -3.01076 0.00004 -0.01627 -0.00442 -0.02062 -3.03138 D60 -0.94757 0.00002 -0.01478 -0.00294 -0.01776 -0.96533 D61 1.16492 0.00003 -0.01484 -0.00339 -0.01822 1.14670 D62 -0.89145 0.00006 -0.01474 -0.00114 -0.01582 -0.90727 D63 1.17174 0.00004 -0.01324 0.00034 -0.01296 1.15878 D64 -2.99896 0.00005 -0.01330 -0.00011 -0.01342 -3.01238 D65 1.80027 0.00002 -0.00062 -0.00250 -0.00312 1.79715 D66 -0.23200 -0.00002 -0.00244 -0.00430 -0.00672 -0.23872 D67 -2.35329 0.00006 -0.00139 -0.00320 -0.00459 -2.35788 D68 -2.32538 -0.00014 0.00105 -0.00095 0.00010 -2.32529 D69 1.92553 -0.00017 -0.00077 -0.00275 -0.00350 1.92203 D70 -0.19576 -0.00010 0.00028 -0.00166 -0.00138 -0.19714 D71 -0.27109 -0.00005 -0.00045 -0.00192 -0.00236 -0.27346 D72 -2.30337 -0.00008 -0.00227 -0.00372 -0.00596 -2.30933 D73 1.85853 -0.00001 -0.00123 -0.00262 -0.00384 1.85469 D74 -2.55039 0.00002 0.01285 0.01081 0.02368 -2.52671 D75 -0.47412 -0.00001 0.01353 0.01131 0.02486 -0.44926 D76 1.58306 0.00001 0.01413 0.01137 0.02549 1.60855 D77 1.63577 0.00005 0.01246 0.01010 0.02257 1.65834 D78 -2.57115 0.00002 0.01314 0.01061 0.02375 -2.54740 D79 -0.51397 0.00005 0.01373 0.01067 0.02438 -0.48959 D80 -0.48752 0.00004 0.01209 0.01038 0.02246 -0.46506 D81 1.58875 0.00001 0.01277 0.01089 0.02364 1.61239 D82 -2.63726 0.00004 0.01336 0.01095 0.02427 -2.61299 D83 0.45831 0.00007 -0.00847 -0.00619 -0.01467 0.44365 D84 -1.58267 0.00015 -0.00910 -0.00628 -0.01539 -1.59806 D85 2.63330 0.00005 -0.00941 -0.00584 -0.01523 2.61807 D86 2.45923 -0.00003 -0.00607 -0.00422 -0.01032 2.44891 D87 0.41825 0.00006 -0.00670 -0.00430 -0.01105 0.40721 D88 -1.64897 -0.00005 -0.00701 -0.00386 -0.01088 -1.65985 D89 -1.71225 -0.00000 -0.00744 -0.00603 -0.01348 -1.72573 D90 2.52996 0.00008 -0.00808 -0.00611 -0.01421 2.51575 D91 0.46274 -0.00002 -0.00839 -0.00567 -0.01404 0.44869 D92 3.14098 0.00007 0.00010 0.00212 0.00222 -3.13998 D93 -0.01134 0.00012 -0.00119 0.00096 -0.00022 -0.01156 D94 0.00097 -0.00009 0.00136 -0.00068 0.00067 0.00164 D95 3.13184 -0.00005 0.00007 -0.00185 -0.00177 3.13007 D96 -0.02067 0.00006 -0.00109 -0.00014 -0.00122 -0.02189 D97 3.13200 0.00001 0.00024 0.00106 0.00130 3.13329 D98 3.12817 0.00006 -0.00114 -0.00019 -0.00133 3.12684 D99 -0.00235 0.00001 0.00018 0.00101 0.00120 -0.00116 Item Value Threshold Converged? Maximum Force 0.001786 0.002500 YES RMS Force 0.000282 0.001667 YES Maximum Displacement 0.728628 0.010000 NO RMS Displacement 0.166740 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.893286 0.000000 3 O 1.679486 1.616746 0.000000 4 O 1.586093 4.042559 2.526594 0.000000 5 O 1.583680 3.163606 2.549641 2.461392 0.000000 6 O 3.585328 1.599317 2.554454 4.897812 4.189086 7 O 4.130653 1.605758 2.525254 4.897630 4.441948 8 O 6.566480 7.859863 6.442700 5.527826 7.893660 9 O 5.185116 6.953888 5.509973 4.472022 6.655486 10 O 4.319402 6.017907 4.469497 2.903906 5.266354 11 O 1.476321 3.537628 2.600436 2.613709 2.656020 12 O 3.238072 1.484132 2.586285 4.475555 2.755463 13 O 6.084748 8.484826 6.881428 4.593805 6.826769 14 O 9.527046 11.487267 10.055928 7.959821 9.760997 15 N 6.526368 8.309831 6.788102 4.990926 7.278303 16 N 7.641022 9.806137 8.278392 6.063392 8.091293 17 C 2.656621 5.189944 3.605643 1.451525 3.753537 18 C 5.687479 7.293093 5.772217 4.286610 6.674741 19 C 3.621747 5.563428 3.965496 2.443153 4.864720 20 C 6.042558 7.777121 6.234690 4.800749 7.253837 21 C 4.909119 6.929782 5.360073 3.814392 6.205137 22 C 6.600493 8.762252 7.192640 5.033912 7.252448 23 C 8.555612 10.474021 9.015839 6.975066 8.914565 24 C 7.470860 8.973200 7.550478 5.954685 8.090639 25 C 8.410047 10.002028 8.599849 6.859801 8.858663 26 H 2.156446 2.626692 2.563981 3.277135 0.989770 27 H 3.509727 2.171882 2.531730 4.688800 4.453259 28 H 4.459649 2.157719 2.961857 5.076457 4.502249 29 H 6.350491 7.629150 6.249690 5.489471 7.780969 30 H 5.869156 7.776124 6.343645 5.175090 7.312079 31 H 7.931978 10.276836 8.743805 6.391831 8.307950 32 H 2.688234 5.287417 3.800824 2.090999 3.933684 33 H 3.389193 6.048818 4.493353 2.043681 4.149050 34 H 6.196367 7.401173 5.989429 4.899978 7.184065 35 H 3.452291 4.909314 3.396707 2.667609 4.847099 36 H 6.923964 8.815226 7.249965 5.622747 8.081163 37 H 5.164344 7.501683 5.910265 4.013236 6.333669 38 H 7.593726 8.771138 7.432550 6.170199 8.270811 39 H 9.227858 10.626200 9.299348 7.710035 9.612497 6 7 8 9 10 6 O 0.000000 7 O 2.509090 0.000000 8 O 8.129968 7.839616 0.000000 9 O 6.941125 7.434795 2.632600 0.000000 10 O 6.808348 6.216076 3.200453 3.540855 0.000000 11 O 3.576960 4.911563 6.779027 4.900342 5.074329 12 O 2.601838 2.621650 9.015676 8.015378 6.813066 13 O 9.190715 8.989240 4.355359 4.283961 3.011602 14 O 12.586769 11.629099 7.485302 8.537235 6.093668 15 N 9.161520 8.396372 3.588202 4.784624 2.359040 16 N 10.752263 10.101339 5.644634 6.336400 4.190257 17 C 5.765980 5.995217 4.595422 3.277418 2.410507 18 C 7.997986 7.348197 2.390153 3.616473 1.412081 19 C 6.078493 6.011570 3.132836 2.415081 1.429016 20 C 8.200118 7.956527 1.412766 2.467658 2.395790 21 C 7.235952 7.387586 2.429734 1.427351 2.382147 22 C 9.600490 9.078188 4.400488 4.977754 2.975603 23 C 11.523725 10.592675 6.298539 7.403407 4.927311 24 C 9.940330 8.859037 4.403270 6.012807 3.338915 25 C 11.057607 9.916492 5.665114 7.179560 4.488272 26 H 3.706105 3.946164 8.521671 7.331459 5.983084 27 H 0.971842 2.923273 7.392914 6.139509 6.366879 28 H 3.357692 0.972658 8.199990 7.973290 6.329344 29 H 7.718594 7.704722 0.977117 1.967109 3.600972 30 H 7.685595 8.336591 3.151269 0.969534 4.298945 31 H 11.201639 10.700663 6.345606 6.729709 4.862837 32 H 5.583433 6.265778 4.949832 3.052372 3.353607 33 H 6.734902 6.864550 4.980676 3.839064 2.605276 34 H 8.115624 7.218295 2.345317 4.179058 2.061213 35 H 5.285185 5.244224 3.142785 2.438124 2.074528 36 H 9.236845 9.035503 2.075549 3.075569 3.238786 37 H 7.838480 8.113544 3.312736 2.089904 2.912958 38 H 9.720673 8.474360 4.210711 6.127820 3.469959 39 H 11.735983 10.411984 6.413336 8.118323 5.349003 11 12 13 14 15 11 O 0.000000 12 O 3.971470 0.000000 13 O 6.506918 9.042154 0.000000 14 O 10.392618 11.822734 4.569317 0.000000 15 N 7.256667 9.015036 2.308030 4.061468 0.000000 16 N 8.350080 10.247858 2.284034 2.286789 2.335205 17 C 3.033351 5.786390 3.527806 7.479806 4.307718 18 C 6.318406 8.168474 2.797906 5.529938 1.471239 19 C 4.018605 6.441401 3.321553 7.186828 3.463203 20 C 6.319818 8.763576 2.945916 6.415812 2.562560 21 C 4.968814 7.856462 2.936675 7.155338 3.457736 22 C 7.226590 9.327311 1.223167 3.590655 1.401459 23 C 9.405043 10.904049 3.619816 1.218363 2.846248 24 C 8.348434 9.650608 3.548789 3.576280 1.382258 25 C 9.336388 10.550241 4.070507 2.395827 2.408452 26 H 3.086955 1.870118 7.750795 10.583139 8.059626 27 H 3.302150 3.378234 8.721318 12.301244 8.716138 28 H 5.447614 2.716471 9.098393 11.389976 8.390650 29 H 6.365163 8.832858 4.759740 8.282229 4.363921 30 H 5.432395 8.793161 4.438419 8.775473 5.241231 31 H 8.559750 10.631754 2.472599 2.480686 3.242329 32 H 2.490591 5.901007 4.142269 8.364119 5.190562 33 H 3.824118 6.475509 2.799792 6.690486 3.969734 34 H 6.898775 8.364224 3.843928 5.919907 2.052269 35 H 3.783165 5.972513 4.392854 8.108766 4.246236 36 H 7.146660 9.752383 2.730663 6.009754 2.627807 37 H 5.149970 8.283310 2.332709 6.830836 3.587651 38 H 8.505986 9.543075 4.385154 4.508185 2.080858 39 H 10.225081 11.161096 5.152010 2.704617 3.389108 16 17 18 19 20 16 N 0.000000 17 C 5.367211 0.000000 18 C 3.695275 3.562259 0.000000 19 C 5.083340 1.516267 2.349787 0.000000 20 C 4.406897 3.719285 1.547431 2.421642 0.000000 21 C 4.948250 2.533548 2.436728 1.539131 1.550296 22 C 1.378149 4.198270 2.477085 3.762806 3.101873 23 C 1.414985 6.453454 4.314535 6.043508 5.242061 24 C 2.675269 5.492586 2.470192 4.625770 3.679883 25 C 2.386124 6.440319 3.734509 5.766308 4.853510 26 H 8.971700 4.607873 7.393694 5.597129 7.995073 27 H 10.386137 5.344035 7.476502 5.522722 7.534997 28 H 10.012856 6.280182 7.466297 6.323367 8.244356 29 H 6.324325 4.504130 3.093924 3.128671 1.920359 30 H 6.555015 3.872752 4.237975 3.211821 2.912263 31 H 1.014251 5.648150 4.495203 5.581733 5.032868 32 H 6.181532 1.093616 4.367416 2.150905 4.180701 33 H 4.583612 1.091803 3.597634 2.148636 3.858843 34 H 4.386438 4.376220 1.094385 3.048831 2.146777 35 H 6.075940 2.154402 2.933540 1.099307 2.922702 36 H 4.045951 4.438432 2.202403 3.336249 1.097421 37 H 4.555402 2.592183 2.973261 2.180632 2.180918 38 H 3.757077 5.819770 2.582778 4.779043 3.823928 39 H 3.377009 7.396407 4.595278 6.683972 5.750360 21 22 23 24 25 21 C 0.000000 22 C 3.581124 0.000000 23 C 6.024119 2.518629 0.000000 24 C 4.751933 2.419169 2.429471 0.000000 25 C 5.861685 2.847404 1.454599 1.349573 0.000000 26 H 6.977322 8.129311 9.732564 8.804218 9.595128 27 H 6.559756 9.171610 11.200948 9.554146 10.725066 28 H 7.768885 9.087141 10.403970 8.734226 9.709442 29 H 2.306578 5.019854 7.099733 5.294431 6.554124 30 H 1.963360 5.252077 7.692942 6.508136 7.596488 31 H 5.371518 2.028867 2.071888 3.689464 3.305902 32 H 2.739968 4.992985 7.355061 6.442753 7.404360 33 H 2.826961 3.547142 5.746703 5.173215 5.945350 34 H 3.241962 3.339903 4.712204 2.461204 3.810666 35 H 2.159944 4.755226 6.938661 5.268975 6.497493 36 H 2.216216 2.884381 4.909299 3.705604 4.690370 37 H 1.090628 3.275752 5.788818 4.961661 5.893575 38 H 5.004652 3.360478 3.431583 1.084538 2.131066 39 H 6.836906 3.928883 2.186805 2.125783 1.081532 26 27 28 29 30 26 H 0.000000 27 H 4.169396 0.000000 28 H 3.979141 3.841992 0.000000 29 H 8.384225 6.915294 8.171058 0.000000 30 H 8.024515 6.867577 8.893370 2.475697 0.000000 31 H 9.227760 10.847458 10.625090 6.941850 6.843021 32 H 4.746672 5.086042 6.681843 4.648954 3.504055 33 H 5.090411 6.373893 7.048259 5.020556 4.274366 34 H 7.805105 7.598899 7.303903 3.178009 4.868426 35 H 5.428180 4.660954 5.661911 2.965478 3.375552 36 H 8.875812 8.564818 9.304128 2.581689 3.201838 37 H 7.190923 7.205041 8.463496 3.233716 2.190796 38 H 8.898358 9.329937 8.341759 5.138298 6.714233 39 H 10.295873 11.437330 10.135969 7.341427 8.565062 31 32 33 34 35 31 H 0.000000 32 H 6.368080 0.000000 33 H 4.738770 1.794574 0.000000 34 H 5.285298 5.180084 4.550988 0.000000 35 H 6.633475 2.524508 3.056431 3.304525 0.000000 36 H 4.590194 4.847327 4.360761 2.815485 3.961818 37 H 4.789170 2.699710 2.511224 3.947950 3.026261 38 H 4.770813 6.768493 5.689329 2.098910 5.213558 39 H 4.219156 8.387346 6.941478 4.471200 7.335886 36 37 38 39 36 H 0.000000 37 H 2.389490 0.000000 38 H 4.027124 5.426079 0.000000 39 H 5.607157 6.933614 2.487625 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.761573 -0.409406 -1.161848 2 15 0 -4.799198 -0.642964 0.878897 3 8 0 -3.290046 -0.279463 0.427020 4 8 0 -1.198240 -0.582170 -0.957319 5 8 0 -3.203051 -1.877974 -1.557385 6 8 0 -5.634588 0.704868 0.670842 7 8 0 -4.685981 -0.756204 2.476651 8 8 0 2.089929 3.078897 1.560894 9 8 0 0.599328 3.494213 -0.568943 10 8 0 1.153084 0.185538 0.564051 11 8 0 -3.212454 0.747197 -1.960910 12 8 0 -5.342594 -1.833202 0.178394 13 8 0 3.267605 0.298029 -1.577418 14 8 0 6.437102 -2.728625 -0.284239 15 7 0 3.490972 -0.105956 0.683977 16 7 0 4.831884 -1.211224 -0.875996 17 6 0 -0.251951 0.434630 -1.378723 18 6 0 2.355281 0.764503 1.026108 19 6 0 0.369779 1.121953 -0.178680 20 6 0 2.423186 2.215722 0.493290 21 6 0 1.318061 2.261260 -0.593008 22 6 0 3.819257 -0.300645 -0.664508 23 6 0 5.560197 -1.963292 0.075916 24 6 0 4.136700 -0.818021 1.677272 25 6 0 5.131033 -1.699250 1.440452 26 1 0 -4.089596 -2.108286 -1.182366 27 1 0 -5.075905 1.499988 0.659213 28 1 0 -4.489356 -1.668088 2.752095 29 1 0 1.452147 3.719171 1.189354 30 1 0 0.999526 4.095954 -1.215275 31 1 0 5.083549 -1.358220 -1.847470 32 1 0 -0.758610 1.170707 -2.009186 33 1 0 0.519401 -0.087650 -1.948174 34 1 0 2.349963 0.815911 2.119272 35 1 0 -0.419107 1.535428 0.465659 36 1 0 3.416802 2.453359 0.092556 37 1 0 1.749946 2.069537 -1.575956 38 1 0 3.784624 -0.609209 2.681594 39 1 0 5.618172 -2.232788 2.245277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3383295 0.0821421 0.0771344 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2791.3126441283 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45211959 A.U. after 13 cycles Convg = 0.4593D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003693015 RMS 0.000534412 Step number 45 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.45D-01 RLast= 6.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00021 0.00189 0.00274 0.00332 0.00374 Eigenvalues --- 0.00436 0.00564 0.01153 0.01420 0.01663 Eigenvalues --- 0.02448 0.02597 0.02633 0.02663 0.02668 Eigenvalues --- 0.02772 0.02827 0.02906 0.03384 0.03520 Eigenvalues --- 0.03725 0.04236 0.04581 0.05257 0.05315 Eigenvalues --- 0.05349 0.05499 0.05593 0.05723 0.05841 Eigenvalues --- 0.06017 0.06521 0.06651 0.07630 0.07873 Eigenvalues --- 0.08700 0.10977 0.11901 0.13422 0.14062 Eigenvalues --- 0.14947 0.15122 0.15232 0.15615 0.15868 Eigenvalues --- 0.15956 0.16001 0.16020 0.16154 0.16247 Eigenvalues --- 0.16472 0.16594 0.17058 0.17764 0.18634 Eigenvalues --- 0.19036 0.20005 0.20682 0.21248 0.21794 Eigenvalues --- 0.22264 0.22454 0.23136 0.23659 0.23749 Eigenvalues --- 0.24653 0.24713 0.25207 0.26035 0.26724 Eigenvalues --- 0.28226 0.28632 0.30783 0.33640 0.33825 Eigenvalues --- 0.34244 0.34313 0.34439 0.34857 0.36570 Eigenvalues --- 0.37871 0.38895 0.41642 0.44094 0.45781 Eigenvalues --- 0.48540 0.49309 0.50254 0.51122 0.51751 Eigenvalues --- 0.52202 0.53751 0.55188 0.57283 0.61016 Eigenvalues --- 0.61293 0.62396 0.66117 0.68131 0.75992 Eigenvalues --- 0.77110 0.78365 0.86004 0.92701 0.93959 Eigenvalues --- 0.95092 0.97462 0.98930 0.99924 1.02056 Eigenvalues --- 1.633321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.647 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24770 -0.63733 0.38963 Cosine: 0.931 > 0.840 Length: 1.124 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.09830348 RMS(Int)= 0.00210197 Iteration 2 RMS(Cart)= 0.01023253 RMS(Int)= 0.00002335 Iteration 3 RMS(Cart)= 0.00004480 RMS(Int)= 0.00001537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001537 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.17377 -0.00162 0.00077 0.00312 0.00389 3.17766 R2 2.99728 0.00194 -0.00026 -0.00130 -0.00156 2.99572 R3 2.99272 0.00369 -0.00049 -0.00282 -0.00331 2.98942 R4 2.78984 0.00001 -0.00002 0.00060 0.00057 2.79042 R5 3.05521 0.00167 -0.00034 -0.00103 -0.00138 3.05383 R6 3.02227 -0.00243 0.00037 0.00296 0.00334 3.02561 R7 3.03444 -0.00171 -0.00002 0.00005 0.00003 3.03448 R8 2.80460 0.00019 -0.00000 0.00096 0.00096 2.80556 R9 2.74299 -0.00175 -0.00010 -0.00030 -0.00040 2.74259 R10 1.87039 0.00114 -0.00015 0.00061 0.00045 1.87085 R11 1.83652 0.00025 -0.00008 0.00048 0.00040 1.83692 R12 1.83806 -0.00007 -0.00004 0.00009 0.00005 1.83811 R13 2.66974 0.00077 -0.00027 0.00062 0.00035 2.67009 R14 1.84648 0.00012 -0.00001 0.00013 0.00011 1.84660 R15 2.69730 0.00033 -0.00015 -0.00020 -0.00036 2.69694 R16 1.83215 -0.00004 -0.00003 0.00011 0.00008 1.83223 R17 2.66845 0.00063 0.00036 -0.00031 0.00004 2.66849 R18 2.70045 0.00044 -0.00034 0.00007 -0.00026 2.70019 R19 2.31145 0.00079 -0.00004 0.00012 0.00009 2.31154 R20 2.30237 0.00018 0.00000 -0.00005 -0.00005 2.30233 R21 2.78024 0.00010 -0.00018 -0.00017 -0.00036 2.77988 R22 2.64837 -0.00110 0.00016 0.00033 0.00049 2.64886 R23 2.61209 0.00027 0.00008 -0.00020 -0.00012 2.61197 R24 2.60432 0.00024 -0.00009 -0.00022 -0.00031 2.60402 R25 2.67393 -0.00009 -0.00004 0.00064 0.00060 2.67453 R26 1.91666 0.00005 -0.00002 0.00010 0.00008 1.91674 R27 2.86533 0.00003 0.00024 0.00074 0.00097 2.86630 R28 2.06663 0.00011 -0.00007 0.00015 0.00009 2.06672 R29 2.06321 0.00003 -0.00010 -0.00089 -0.00099 2.06222 R30 2.92422 -0.00074 0.00011 -0.00062 -0.00054 2.92368 R31 2.06809 -0.00008 -0.00004 0.00006 0.00002 2.06811 R32 2.90854 -0.00009 0.00003 0.00072 0.00078 2.90931 R33 2.07739 -0.00010 0.00015 -0.00024 -0.00009 2.07730 R34 2.92964 -0.00038 -0.00017 -0.00012 -0.00029 2.92934 R35 2.07382 -0.00023 0.00008 -0.00009 -0.00001 2.07382 R36 2.06099 -0.00005 -0.00007 0.00063 0.00056 2.06154 R37 2.74879 0.00008 -0.00014 0.00003 -0.00011 2.74869 R38 2.55032 0.00001 -0.00001 0.00006 0.00005 2.55037 R39 2.04948 0.00004 -0.00003 0.00013 0.00010 2.04958 R40 2.04380 0.00005 -0.00000 0.00006 0.00006 2.04386 A1 1.76867 -0.00024 0.00081 0.00587 0.00668 1.77535 A2 1.79293 -0.00044 0.00009 0.00025 0.00035 1.79327 A3 1.93407 0.00035 -0.00131 -0.00271 -0.00402 1.93005 A4 1.77825 0.00072 -0.00034 -0.00279 -0.00313 1.77512 A5 2.04447 -0.00014 0.00029 -0.00118 -0.00089 2.04358 A6 2.10154 -0.00029 0.00055 0.00155 0.00210 2.10364 A7 1.83562 0.00049 0.00079 -0.00428 -0.00349 1.83213 A8 1.80097 -0.00028 -0.00037 0.00166 0.00129 1.80226 A9 1.97160 -0.00117 -0.00045 0.00056 0.00010 1.97170 A10 1.79846 0.00027 0.00035 0.00456 0.00490 1.80336 A11 2.00779 0.00008 -0.00006 0.00171 0.00165 2.00944 A12 2.02517 0.00069 -0.00013 -0.00407 -0.00420 2.02097 A13 2.14212 -0.00234 -0.00286 0.00193 -0.00093 2.14119 A14 2.12802 -0.00183 0.00051 -0.00377 -0.00326 2.12476 A15 1.95071 -0.00018 0.00003 0.00397 0.00400 1.95471 A16 1.97228 0.00070 0.00007 -0.00306 -0.00299 1.96929 A17 1.94136 0.00020 -0.00034 -0.00429 -0.00462 1.93674 A18 1.84106 -0.00014 0.00032 -0.00084 -0.00052 1.84054 A19 1.89339 -0.00016 -0.00018 0.00090 0.00072 1.89412 A20 1.94773 -0.00032 -0.00017 -0.00015 -0.00020 1.94753 A21 2.07918 0.00019 0.00009 -0.00040 -0.00031 2.07887 A22 2.09242 -0.00028 -0.00000 -0.00018 -0.00018 2.09224 A23 2.10650 0.00009 -0.00012 0.00020 0.00009 2.10659 A24 2.24739 -0.00005 0.00005 0.00002 0.00008 2.24747 A25 2.00983 -0.00005 -0.00002 0.00021 0.00019 2.01002 A26 2.02597 0.00010 -0.00004 -0.00023 -0.00027 2.02570 A27 1.93380 -0.00017 0.00050 0.00743 0.00794 1.94174 A28 1.91434 -0.00012 -0.00002 -0.00193 -0.00195 1.91239 A29 1.85137 0.00026 -0.00079 -0.00757 -0.00835 1.84302 A30 1.91891 0.00001 0.00013 -0.00019 -0.00005 1.91886 A31 1.91765 -0.00002 -0.00020 0.00083 0.00063 1.91829 A32 1.92687 0.00004 0.00033 0.00125 0.00158 1.92845 A33 1.91614 -0.00032 0.00015 -0.00098 -0.00084 1.91530 A34 1.88516 0.00003 -0.00037 0.00036 0.00003 1.88518 A35 1.91981 0.00009 -0.00006 0.00077 0.00070 1.92051 A36 2.02742 0.00028 0.00008 -0.00005 0.00001 2.02743 A37 1.83779 0.00005 0.00027 0.00004 0.00031 1.83810 A38 1.87559 -0.00013 -0.00006 -0.00006 -0.00012 1.87547 A39 1.91673 -0.00025 -0.00017 -0.00045 -0.00065 1.91607 A40 1.86216 -0.00006 -0.00050 0.00047 0.00004 1.86220 A41 1.91260 0.00011 0.00049 -0.00127 -0.00079 1.91181 A42 1.95532 0.00045 0.00088 -0.00112 -0.00028 1.95505 A43 1.91786 -0.00007 -0.00030 0.00240 0.00212 1.91997 A44 1.89811 -0.00019 -0.00039 -0.00013 -0.00053 1.89758 A45 1.87805 -0.00021 -0.00038 0.00008 -0.00030 1.87776 A46 1.92134 -0.00008 0.00008 -0.00062 -0.00055 1.92080 A47 1.93609 0.00020 0.00023 0.00027 0.00050 1.93658 A48 1.81062 0.00028 -0.00015 0.00084 0.00072 1.81134 A49 1.94824 -0.00000 -0.00004 0.00006 0.00001 1.94825 A50 1.96404 -0.00019 0.00021 -0.00059 -0.00040 1.96365 A51 1.90142 -0.00014 -0.00018 0.00039 0.00017 1.90159 A52 1.95251 0.00002 0.00024 -0.00045 -0.00023 1.95228 A53 1.94598 0.00001 0.00031 -0.00014 0.00018 1.94616 A54 1.80167 0.00007 -0.00039 -0.00015 -0.00046 1.80121 A55 1.93529 0.00012 0.00001 -0.00015 -0.00015 1.93514 A56 1.92205 -0.00008 -0.00005 0.00050 0.00043 1.92248 A57 2.14659 0.00003 0.00012 -0.00052 -0.00040 2.14618 A58 2.14152 -0.00020 -0.00013 0.00073 0.00060 2.14212 A59 1.99496 0.00017 -0.00000 -0.00019 -0.00019 1.99477 A60 2.10072 0.00009 -0.00003 -0.00019 -0.00022 2.10050 A61 2.21891 0.00000 0.00004 0.00019 0.00023 2.21913 A62 1.96356 -0.00010 -0.00002 0.00001 -0.00001 1.96355 A63 2.15852 -0.00008 0.00001 0.00005 0.00006 2.15858 A64 1.99832 0.00005 -0.00008 0.00018 0.00010 1.99842 A65 2.12633 0.00002 0.00007 -0.00024 -0.00017 2.12616 A66 2.09499 -0.00003 0.00005 -0.00011 -0.00005 2.09494 A67 2.06649 0.00004 -0.00002 0.00016 0.00013 2.06662 A68 2.12163 -0.00000 -0.00003 -0.00005 -0.00008 2.12154 D1 -2.72199 -0.00005 -0.01350 0.00708 -0.00642 -2.72841 D2 -0.88751 0.00054 -0.01360 0.00588 -0.00772 -0.89522 D3 1.37910 0.00009 -0.01366 0.00631 -0.00735 1.37176 D4 -1.96763 0.00028 0.01948 0.08734 0.10682 -1.86081 D5 2.46947 0.00061 0.01926 0.08621 0.10547 2.57494 D6 0.13836 0.00047 0.01859 0.08753 0.10612 0.24448 D7 0.68069 -0.00017 -0.00231 -0.03197 -0.03428 0.64640 D8 2.50777 -0.00033 -0.00152 -0.02647 -0.02800 2.47977 D9 -1.47841 -0.00007 -0.00100 -0.02960 -0.03060 -1.50902 D10 -1.52762 -0.00004 0.01942 0.02508 0.04450 -1.48313 D11 2.87615 -0.00039 0.01893 0.02094 0.03987 2.91602 D12 0.67568 -0.00034 0.01961 0.02450 0.04412 0.71980 D13 -0.37643 0.00028 0.00524 0.04892 0.05415 -0.32227 D14 1.50481 0.00023 0.00520 0.05095 0.05615 1.56096 D15 -2.55722 0.00136 0.00527 0.05033 0.05560 -2.50162 D16 -1.59131 0.00065 0.00027 -0.06929 -0.06903 -1.66034 D17 2.78452 0.00013 -0.00058 -0.06673 -0.06731 2.71721 D18 0.57440 -0.00063 -0.00068 -0.06984 -0.07052 0.50389 D19 1.91677 -0.00021 -0.01725 -0.13252 -0.14977 1.76700 D20 -0.20490 -0.00003 -0.01776 -0.13586 -0.15361 -0.35851 D21 -2.28594 -0.00017 -0.01773 -0.13201 -0.14974 -2.43567 D22 -2.33568 -0.00010 -0.00097 0.00324 0.00225 -2.33342 D23 -0.37361 0.00008 -0.00130 0.00396 0.00268 -0.37093 D24 1.81183 -0.00009 -0.00081 0.00294 0.00213 1.81396 D25 -2.64871 0.00009 -0.00355 0.00088 -0.00264 -2.65135 D26 1.65384 0.00008 -0.00311 0.00108 -0.00206 1.65178 D27 -0.50720 0.00016 -0.00346 0.00086 -0.00259 -0.50979 D28 -2.27339 -0.00015 -0.00129 -0.00116 -0.00246 -2.27585 D29 -0.04691 0.00002 -0.00134 -0.00164 -0.00300 -0.04991 D30 1.99529 -0.00007 -0.00166 -0.00108 -0.00275 1.99254 D31 2.44177 0.00030 0.00310 -0.00169 0.00141 2.44319 D32 0.31899 -0.00007 0.00243 -0.00036 0.00210 0.32109 D33 -1.73313 0.00012 0.00293 0.00020 0.00312 -1.73001 D34 1.14814 0.00007 0.00010 -0.00475 -0.00463 1.14350 D35 -0.99649 0.00007 0.00041 -0.00439 -0.00399 -1.00048 D36 -3.06908 0.00003 0.00026 -0.00432 -0.00407 -3.07315 D37 -1.88607 0.00009 0.00041 -0.00089 -0.00047 -1.88653 D38 2.25250 0.00009 0.00072 -0.00054 0.00017 2.25267 D39 0.17990 0.00005 0.00056 -0.00046 0.00010 0.18000 D40 0.09746 -0.00007 0.00006 0.00399 0.00406 0.10151 D41 -3.05984 0.00001 -0.00037 0.00494 0.00457 -3.05526 D42 3.13077 -0.00011 -0.00024 0.00008 -0.00016 3.13061 D43 -0.02653 -0.00004 -0.00067 0.00103 0.00036 -0.02617 D44 3.06819 -0.00000 -0.00003 -0.00316 -0.00319 3.06500 D45 -0.08007 -0.00001 0.00003 -0.00447 -0.00444 -0.08451 D46 0.03570 0.00001 0.00027 0.00080 0.00106 0.03677 D47 -3.11256 0.00000 0.00033 -0.00052 -0.00019 -3.11274 D48 3.13292 0.00008 0.00000 -0.00106 -0.00106 3.13186 D49 0.00698 0.00000 0.00043 -0.00199 -0.00156 0.00541 D50 -0.00992 0.00006 -0.00007 0.00156 0.00149 -0.00843 D51 -3.13586 -0.00001 0.00036 0.00063 0.00098 -3.13488 D52 -3.13626 -0.00004 -0.00083 0.00312 0.00229 -3.13397 D53 0.00530 0.00005 0.00023 0.00101 0.00124 0.00654 D54 0.00659 -0.00003 -0.00076 0.00049 -0.00028 0.00631 D55 -3.13504 0.00007 0.00030 -0.00163 -0.00132 -3.13636 D56 1.13283 0.00019 0.00586 -0.01900 -0.01317 1.11966 D57 -3.08430 0.00024 0.00567 -0.01941 -0.01372 -3.09803 D58 -0.97228 0.00026 0.00555 -0.01867 -0.01312 -0.98539 D59 -3.03138 -0.00006 0.00628 -0.01666 -0.01041 -3.04179 D60 -0.96533 -0.00001 0.00609 -0.01708 -0.01096 -0.97629 D61 1.14670 0.00001 0.00597 -0.01633 -0.01036 1.13635 D62 -0.90727 -0.00001 0.00665 -0.01468 -0.00806 -0.91533 D63 1.15878 0.00004 0.00646 -0.01509 -0.00861 1.15017 D64 -3.01238 0.00005 0.00634 -0.01435 -0.00801 -3.02039 D65 1.79715 -0.00005 -0.00046 0.00256 0.00210 1.79926 D66 -0.23872 -0.00000 -0.00032 0.00283 0.00251 -0.23621 D67 -2.35788 0.00006 -0.00045 0.00299 0.00253 -2.35535 D68 -2.32529 -0.00024 -0.00050 0.00151 0.00102 -2.32427 D69 1.92203 -0.00019 -0.00036 0.00178 0.00142 1.92345 D70 -0.19714 -0.00013 -0.00049 0.00194 0.00145 -0.19569 D71 -0.27346 -0.00010 -0.00016 0.00149 0.00133 -0.27212 D72 -2.30933 -0.00005 -0.00002 0.00176 0.00174 -2.30759 D73 1.85469 0.00001 -0.00015 0.00192 0.00176 1.85645 D74 -2.52671 0.00005 -0.00250 0.00269 0.00018 -2.52653 D75 -0.44926 0.00004 -0.00251 0.00227 -0.00025 -0.44951 D76 1.60855 0.00005 -0.00277 0.00271 -0.00006 1.60849 D77 1.65834 0.00013 -0.00248 0.00360 0.00112 1.65945 D78 -2.54740 0.00012 -0.00248 0.00317 0.00069 -2.54671 D79 -0.48959 0.00013 -0.00275 0.00361 0.00087 -0.48872 D80 -0.46506 0.00005 -0.00240 0.00139 -0.00100 -0.46606 D81 1.61239 0.00004 -0.00240 0.00097 -0.00143 1.61096 D82 -2.61299 0.00005 -0.00267 0.00140 -0.00125 -2.61424 D83 0.44365 0.00006 0.00184 -0.00316 -0.00132 0.44232 D84 -1.59806 0.00018 0.00216 -0.00332 -0.00116 -1.59922 D85 2.61807 0.00003 0.00237 -0.00330 -0.00093 2.61714 D86 2.44891 -0.00007 0.00136 -0.00291 -0.00153 2.44738 D87 0.40721 0.00004 0.00169 -0.00307 -0.00136 0.40584 D88 -1.65985 -0.00010 0.00190 -0.00305 -0.00114 -1.66099 D89 -1.72573 0.00000 0.00133 -0.00262 -0.00128 -1.72701 D90 2.51575 0.00012 0.00165 -0.00278 -0.00111 2.51464 D91 0.44869 -0.00003 0.00187 -0.00276 -0.00089 0.44780 D92 -3.13998 0.00003 0.00048 -0.00132 -0.00084 -3.14083 D93 -0.01156 0.00011 0.00057 -0.00127 -0.00070 -0.01226 D94 0.00164 -0.00007 -0.00067 0.00096 0.00029 0.00194 D95 3.13007 0.00000 -0.00058 0.00102 0.00044 3.13050 D96 -0.02189 0.00005 0.00046 -0.00185 -0.00139 -0.02328 D97 3.13329 -0.00003 0.00037 -0.00191 -0.00154 3.13175 D98 3.12684 0.00006 0.00039 -0.00044 -0.00005 3.12679 D99 -0.00116 -0.00002 0.00030 -0.00050 -0.00020 -0.00136 Item Value Threshold Converged? Maximum Force 0.003693 0.002500 NO RMS Force 0.000534 0.001667 YES Maximum Displacement 0.474241 0.010000 NO RMS Displacement 0.101725 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.893735 0.000000 3 O 1.681544 1.616018 0.000000 4 O 1.585265 4.049563 2.534485 0.000000 5 O 1.581931 3.167720 2.550290 2.456266 0.000000 6 O 3.555564 1.601083 2.551860 4.884280 4.156491 7 O 4.138099 1.605776 2.525987 4.920373 4.468305 8 O 6.462452 7.561128 6.208693 5.536612 7.823253 9 O 5.124693 6.782946 5.374826 4.482978 6.620377 10 O 4.237730 5.797996 4.267682 2.904253 5.227652 11 O 1.476624 3.530225 2.598834 2.612541 2.656338 12 O 3.254702 1.484639 2.586164 4.483733 2.772414 13 O 6.082335 8.364457 6.758407 4.580072 6.891837 14 O 9.511878 11.318573 9.896275 7.940364 9.824850 15 N 6.468758 8.080942 6.585930 4.985348 7.279402 16 N 7.628487 9.652597 8.128343 6.044705 8.154383 17 C 2.653304 5.143862 3.554493 1.451314 3.778424 18 C 5.604026 7.034439 5.548927 4.287000 6.638631 19 C 3.549182 5.389733 3.804939 2.450078 4.828915 20 C 5.967218 7.534928 6.030838 4.804008 7.223400 21 C 4.857405 6.758869 5.210739 3.819485 6.193244 22 C 6.577986 8.598240 7.035888 5.020687 7.298379 23 C 8.528929 10.287111 8.843379 6.958018 8.961769 24 C 7.400749 8.709566 7.326963 5.948596 8.077055 25 C 8.355573 9.761256 8.392496 6.848809 8.867877 26 H 2.157736 2.625045 2.555169 3.266996 0.990011 27 H 3.434838 2.171673 2.515241 4.642789 4.378668 28 H 4.505599 2.154632 2.993010 5.150231 4.563681 29 H 6.247031 7.347898 6.033897 5.498890 7.704917 30 H 5.831018 7.634274 6.232151 5.185555 7.301061 31 H 7.941218 10.162944 8.622054 6.370442 8.398503 32 H 2.703468 5.282047 3.792959 2.089459 3.960058 33 H 3.424731 6.031191 4.459117 2.036878 4.233128 34 H 6.087265 7.084707 5.730169 4.902688 7.114448 35 H 3.339770 4.687261 3.202863 2.684008 4.760374 36 H 6.865061 8.588797 7.058246 5.622545 8.073711 37 H 5.149714 7.385537 5.801153 4.012989 6.365592 38 H 7.502399 8.464007 7.183625 6.169719 8.226704 39 H 9.165800 10.365463 9.081458 7.700245 9.611346 6 7 8 9 10 6 O 0.000000 7 O 2.515368 0.000000 8 O 7.792012 7.463493 0.000000 9 O 6.727365 7.220633 2.631079 0.000000 10 O 6.575721 5.951228 3.201334 3.540922 0.000000 11 O 3.526807 4.896736 6.660347 4.823672 4.999002 12 O 2.605134 2.618650 8.771134 7.892336 6.637676 13 O 9.052125 8.797386 4.356699 4.286736 3.007674 14 O 12.408245 11.371005 7.486650 8.539328 6.089639 15 N 8.918235 8.087089 3.587406 4.784753 2.358204 16 N 10.586067 9.865176 5.646471 6.338885 4.185487 17 C 5.696153 5.932951 4.595859 3.278543 2.410270 18 C 7.721173 7.017343 2.389807 3.615848 1.412102 19 C 5.880162 5.809379 3.132965 2.415417 1.428878 20 C 7.927790 7.640957 1.412953 2.467181 2.395597 21 C 7.033044 7.164685 2.429291 1.427162 2.382411 22 C 9.421222 8.836795 4.401740 4.979852 2.972136 23 C 11.326441 10.317938 6.299730 7.405240 4.923528 24 C 9.666047 8.506656 4.402038 6.012254 3.338153 25 C 10.807438 9.585001 5.664835 7.179904 4.486287 26 H 3.680776 3.959971 8.387098 7.264412 5.888391 27 H 0.972054 2.954899 7.051236 5.894147 6.120898 28 H 3.350669 0.972687 7.901893 7.827393 6.136977 29 H 7.390630 7.357659 0.977178 1.964432 3.600319 30 H 7.502913 8.143317 3.148203 0.969576 4.299479 31 H 11.074773 10.504701 6.348183 6.733351 4.857925 32 H 5.551409 6.244735 4.952022 3.056500 3.353914 33 H 6.694462 6.814848 4.979533 3.835039 2.608696 34 H 7.781916 6.819599 2.344407 4.177092 2.061729 35 H 5.032107 5.011180 3.141460 2.438340 2.073807 36 H 8.980673 8.725704 2.076058 3.075399 3.237860 37 H 7.694163 7.940165 3.312717 2.090091 2.913282 38 H 9.403292 8.074035 4.207885 6.126039 3.471393 39 H 11.466953 10.057159 6.412383 8.118108 5.347643 11 12 13 14 15 11 O 0.000000 12 O 3.997576 0.000000 13 O 6.533781 8.992138 0.000000 14 O 10.409472 11.722672 4.569699 0.000000 15 N 7.214248 8.844923 2.308050 4.061407 0.000000 16 N 8.368678 10.164631 2.284303 2.286906 2.335142 17 C 3.038147 5.775410 3.525511 7.477432 4.308491 18 C 6.239870 7.963930 2.797458 5.529448 1.471051 19 C 3.943416 6.310825 3.320321 7.185102 3.463266 20 C 6.244508 8.581011 2.947115 6.417308 2.562165 21 C 4.917184 7.740869 2.938669 7.157206 3.458686 22 C 7.229757 9.230423 1.223213 3.590647 1.401717 23 C 9.406449 10.782411 3.620326 1.218338 2.846239 24 C 8.291819 9.439879 3.548862 3.576287 1.382196 25 C 9.301304 10.365009 4.070840 2.395889 2.408461 26 H 3.101867 1.883254 7.779060 10.594135 7.998371 27 H 3.185689 3.368504 8.538811 12.093743 8.456716 28 H 5.466484 2.691558 8.973674 11.192593 8.150153 29 H 6.239898 8.602678 4.760967 8.283623 4.362831 30 H 5.387404 8.703860 4.443444 8.779774 5.241965 31 H 8.606383 10.594456 2.473251 2.480533 3.242450 32 H 2.516874 5.927510 4.149659 8.369213 5.195872 33 H 3.878718 6.508507 2.795991 6.692329 3.974012 34 H 6.787540 8.096521 3.843807 5.919911 2.052352 35 H 3.648581 5.786341 4.391387 8.105321 4.244397 36 H 7.095147 9.591892 2.732356 6.012812 2.627297 37 H 5.150374 8.228968 2.336478 6.834776 3.590191 38 H 8.420585 9.281411 4.385247 4.508205 2.080912 39 H 10.180178 10.950689 5.152377 2.704912 3.389091 16 17 18 19 20 16 N 0.000000 17 C 5.364187 0.000000 18 C 3.694729 3.562584 0.000000 19 C 5.081371 1.516783 2.349529 0.000000 20 C 4.408739 3.719188 1.547147 2.421403 0.000000 21 C 4.950252 2.534079 2.437071 1.539542 1.550141 22 C 1.377986 4.196799 2.476918 3.761858 3.103211 23 C 1.415301 6.451489 4.314088 6.041966 5.243500 24 C 2.675289 5.493140 2.469844 4.625397 3.679407 25 C 2.386332 6.439982 3.734150 5.765469 4.853858 26 H 8.987089 4.616480 7.293796 5.521793 7.909559 27 H 10.184962 5.230576 7.189695 5.297802 7.243796 28 H 9.841475 6.277257 7.208860 6.193019 8.004177 29 H 6.326077 4.502963 3.092664 3.127152 1.920203 30 H 6.559850 3.875393 4.237555 3.213035 2.911337 31 H 1.014294 5.644730 4.494907 5.579924 5.035287 32 H 6.186865 1.093662 4.370270 2.151354 4.184814 33 H 4.583148 1.091281 3.600371 2.149155 3.857039 34 H 4.386434 4.376109 1.094396 3.047886 2.146446 35 H 6.072780 2.156356 2.931308 1.099258 2.921313 36 H 4.049467 4.437605 2.202156 3.335652 1.097418 37 H 4.559393 2.592214 2.974688 2.181108 2.181315 38 H 3.757152 5.821741 2.582686 4.779477 3.822425 39 H 3.377326 7.396567 4.594893 6.683297 5.750278 21 22 23 24 25 21 C 0.000000 22 C 3.583069 0.000000 23 C 6.025947 2.518817 0.000000 24 C 4.752524 2.419401 2.429410 0.000000 25 C 5.862807 2.847686 1.454543 1.349600 0.000000 26 H 6.927941 8.126636 9.722975 8.718355 9.535080 27 H 6.323404 8.959296 10.978858 9.275817 10.465850 28 H 7.617329 8.913238 10.191476 8.445797 9.438842 29 H 2.304913 5.020892 7.100860 5.292911 6.553662 30 H 1.963707 5.255903 7.696722 6.508087 7.597883 31 H 5.374147 2.028871 2.072040 3.689534 3.306023 32 H 2.745192 4.999249 7.360052 6.446802 7.408749 33 H 2.823607 3.547461 5.749009 5.178769 5.950313 34 H 3.241532 3.340178 4.712200 2.461117 3.810639 35 H 2.159874 4.753247 6.935334 5.266214 6.494363 36 H 2.215796 2.886451 4.912242 3.705486 4.691593 37 H 1.090922 3.279442 5.792726 4.964052 5.896690 38 H 5.004663 3.360810 3.431516 1.084591 2.131036 39 H 6.837763 3.929200 2.186864 2.125786 1.081562 26 27 28 29 30 26 H 0.000000 27 H 4.108765 0.000000 28 H 4.010588 3.868710 0.000000 29 H 8.251139 6.579219 7.901252 0.000000 30 H 7.987911 6.648216 8.764859 2.471814 0.000000 31 H 9.280245 10.675706 10.493113 6.944534 6.849556 32 H 4.773651 5.002744 6.711921 4.649137 3.512047 33 H 5.156416 6.280587 7.059180 5.016764 4.270735 34 H 7.659861 7.271996 6.978047 3.175985 4.866352 35 H 5.297148 4.391927 5.505180 2.962745 3.376372 36 H 8.815735 8.284755 9.067958 2.582632 3.201164 37 H 7.195117 7.015870 8.357326 3.232618 2.192111 38 H 8.772931 9.022651 8.003550 5.135205 6.712256 39 H 10.219786 11.167155 9.838259 7.340315 8.565664 31 32 33 34 35 31 H 0.000000 32 H 6.374342 0.000000 33 H 4.736655 1.795168 0.000000 34 H 5.285486 5.180646 4.554233 0.000000 35 H 6.630846 2.522734 3.058063 3.300869 0.000000 36 H 4.594342 4.852770 4.357181 2.815824 3.960458 37 H 4.793746 2.707752 2.505554 3.948815 3.026627 38 H 4.770948 6.771962 5.696592 2.098771 5.211255 39 H 4.219374 8.391446 6.947560 4.471037 7.332664 36 37 38 39 36 H 0.000000 37 H 2.389322 0.000000 38 H 4.025505 5.427795 0.000000 39 H 5.607825 6.936526 2.487465 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.755305 -0.377663 -1.237722 2 15 0 -4.641604 -0.691081 0.934225 3 8 0 -3.160475 -0.336580 0.393762 4 8 0 -1.185809 -0.591540 -1.174454 5 8 0 -3.256570 -1.809573 -1.685910 6 8 0 -5.466180 0.675502 0.807769 7 8 0 -4.427828 -0.849151 2.517838 8 8 0 1.924073 2.981608 1.691783 9 8 0 0.506418 3.498467 -0.463602 10 8 0 1.079755 0.136976 0.490229 11 8 0 -3.241410 0.836023 -1.924079 12 8 0 -5.246116 -1.858420 0.244271 13 8 0 3.267840 0.406845 -1.555633 14 8 0 6.436691 -2.644064 -0.317699 15 7 0 3.415471 -0.122231 0.686102 16 7 0 4.828753 -1.119232 -0.882819 17 6 0 -0.256268 0.478428 -1.486600 18 6 0 2.251631 0.707786 1.033290 19 6 0 0.306859 1.103222 -0.224399 20 6 0 2.312820 2.188485 0.588938 21 6 0 1.248317 2.281335 -0.534071 22 6 0 3.795572 -0.235496 -0.658333 23 6 0 5.534440 -1.913616 0.052080 24 6 0 4.035508 -0.880882 1.661022 25 6 0 5.052097 -1.733024 1.412384 26 1 0 -4.101522 -2.063938 -1.237051 27 1 0 -4.892515 1.456246 0.728804 28 1 0 -4.290049 -1.781309 2.759122 29 1 0 1.287364 3.630848 1.334061 30 1 0 0.919674 4.145837 -1.055386 31 1 0 5.118660 -1.206936 -1.850834 32 1 0 -0.762502 1.240266 -2.086121 33 1 0 0.546283 0.011836 -2.060270 34 1 0 2.203154 0.694832 2.126535 35 1 0 -0.511883 1.464218 0.414123 36 1 0 3.316084 2.465132 0.240723 37 1 0 1.719643 2.156166 -1.509927 38 1 0 3.644104 -0.734143 2.661826 39 1 0 5.518617 -2.303821 2.203793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3343818 0.0845098 0.0798411 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2804.2810980338 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45229258 A.U. after 12 cycles Convg = 0.7991D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004462290 RMS 0.000661065 Step number 46 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 3.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00130 0.00275 0.00330 0.00372 Eigenvalues --- 0.00439 0.00564 0.01151 0.01242 0.01543 Eigenvalues --- 0.02287 0.02471 0.02603 0.02644 0.02666 Eigenvalues --- 0.02765 0.02826 0.02891 0.03230 0.03417 Eigenvalues --- 0.03656 0.04239 0.04574 0.05046 0.05323 Eigenvalues --- 0.05352 0.05457 0.05590 0.05743 0.05890 Eigenvalues --- 0.06018 0.06532 0.06635 0.07671 0.07852 Eigenvalues --- 0.08698 0.10960 0.11997 0.13409 0.14026 Eigenvalues --- 0.14755 0.15061 0.15236 0.15453 0.15858 Eigenvalues --- 0.15955 0.16001 0.16009 0.16123 0.16220 Eigenvalues --- 0.16372 0.16589 0.17059 0.17815 0.18427 Eigenvalues --- 0.18933 0.19867 0.20676 0.21259 0.21458 Eigenvalues --- 0.21795 0.22393 0.22458 0.23339 0.23743 Eigenvalues --- 0.23934 0.24650 0.25000 0.25513 0.26846 Eigenvalues --- 0.28207 0.28610 0.30978 0.33639 0.33798 Eigenvalues --- 0.34235 0.34308 0.34468 0.34846 0.36574 Eigenvalues --- 0.37802 0.38804 0.41561 0.43921 0.45824 Eigenvalues --- 0.48540 0.49304 0.50115 0.51110 0.51732 Eigenvalues --- 0.52220 0.53310 0.54899 0.57306 0.61017 Eigenvalues --- 0.61194 0.62413 0.65971 0.67657 0.75261 Eigenvalues --- 0.77088 0.78374 0.84495 0.92147 0.93908 Eigenvalues --- 0.94877 0.95672 0.98951 0.99939 1.02053 Eigenvalues --- 1.280601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.332 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.92388 -0.92388 Cosine: 0.991 > 0.970 Length: 1.067 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.13897927 RMS(Int)= 0.00448232 Iteration 2 RMS(Cart)= 0.01622306 RMS(Int)= 0.00008535 Iteration 3 RMS(Cart)= 0.00010316 RMS(Int)= 0.00006712 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006712 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.17766 -0.00262 0.00359 -0.00083 0.00276 3.18042 R2 2.99572 0.00245 -0.00144 0.00621 0.00476 3.00048 R3 2.98942 0.00446 -0.00305 0.00313 0.00007 2.98949 R4 2.79042 0.00000 0.00053 0.00038 0.00091 2.79132 R5 3.05383 0.00151 -0.00127 0.00501 0.00374 3.05757 R6 3.02561 -0.00317 0.00308 -0.00119 0.00189 3.02750 R7 3.03448 -0.00200 0.00003 -0.00351 -0.00348 3.03100 R8 2.80556 0.00002 0.00088 0.00072 0.00160 2.80716 R9 2.74259 -0.00158 -0.00037 -0.00405 -0.00442 2.73817 R10 1.87085 0.00084 0.00042 0.00268 0.00310 1.87395 R11 1.83692 0.00018 0.00037 0.00097 0.00134 1.83826 R12 1.83811 -0.00009 0.00005 -0.00004 0.00001 1.83812 R13 2.67009 0.00077 0.00033 0.00476 0.00509 2.67518 R14 1.84660 0.00010 0.00011 0.00012 0.00023 1.84683 R15 2.69694 0.00037 -0.00033 0.00011 -0.00022 2.69673 R16 1.83223 -0.00008 0.00007 -0.00024 -0.00017 1.83206 R17 2.66849 0.00058 0.00004 0.00510 0.00513 2.67361 R18 2.70019 0.00038 -0.00024 0.00061 0.00030 2.70049 R19 2.31154 0.00071 0.00008 0.00014 0.00022 2.31176 R20 2.30233 0.00015 -0.00004 0.00015 0.00011 2.30244 R21 2.77988 0.00006 -0.00033 -0.00352 -0.00385 2.77604 R22 2.64886 -0.00135 0.00045 -0.00165 -0.00119 2.64767 R23 2.61197 0.00028 -0.00011 0.00104 0.00094 2.61292 R24 2.60402 0.00027 -0.00028 0.00057 0.00028 2.60430 R25 2.67453 -0.00020 0.00055 0.00012 0.00067 2.67520 R26 1.91674 0.00001 0.00007 0.00009 0.00016 1.91690 R27 2.86630 -0.00001 0.00090 -0.00062 0.00028 2.86658 R28 2.06672 0.00009 0.00008 0.00032 0.00040 2.06712 R29 2.06222 0.00017 -0.00091 0.00044 -0.00047 2.06175 R30 2.92368 -0.00053 -0.00050 -0.00273 -0.00316 2.92052 R31 2.06811 -0.00008 0.00002 0.00006 0.00007 2.06818 R32 2.90931 -0.00030 0.00072 -0.00195 -0.00128 2.90803 R33 2.07730 -0.00009 -0.00009 -0.00071 -0.00080 2.07650 R34 2.92934 -0.00001 -0.00027 -0.00228 -0.00250 2.92684 R35 2.07382 -0.00022 -0.00001 -0.00078 -0.00078 2.07303 R36 2.06154 -0.00017 0.00051 0.00067 0.00118 2.06272 R37 2.74869 0.00009 -0.00010 0.00033 0.00023 2.74892 R38 2.55037 -0.00001 0.00005 -0.00024 -0.00019 2.55019 R39 2.04958 -0.00000 0.00009 0.00005 0.00015 2.04973 R40 2.04386 0.00003 0.00005 0.00014 0.00019 2.04405 A1 1.77535 0.00020 0.00617 -0.00165 0.00452 1.77987 A2 1.79327 -0.00086 0.00032 0.00558 0.00589 1.79916 A3 1.93005 0.00020 -0.00371 0.00225 -0.00146 1.92859 A4 1.77512 0.00075 -0.00289 0.00573 0.00282 1.77794 A5 2.04358 -0.00009 -0.00082 -0.00666 -0.00748 2.03611 A6 2.10364 -0.00023 0.00194 -0.00371 -0.00177 2.10186 A7 1.83213 0.00064 -0.00322 -0.00062 -0.00384 1.82830 A8 1.80226 -0.00023 0.00119 -0.00360 -0.00240 1.79985 A9 1.97170 -0.00153 0.00009 -0.00265 -0.00257 1.96913 A10 1.80336 0.00015 0.00453 0.00399 0.00851 1.81187 A11 2.00944 0.00022 0.00152 0.00044 0.00195 2.01139 A12 2.02097 0.00083 -0.00388 0.00228 -0.00162 2.01935 A13 2.14119 -0.00402 -0.00086 0.00455 0.00370 2.14489 A14 2.12476 -0.00190 -0.00301 -0.02489 -0.02791 2.09685 A15 1.95471 -0.00032 0.00370 0.00255 0.00624 1.96096 A16 1.96929 0.00081 -0.00276 0.00162 -0.00114 1.96815 A17 1.93674 0.00029 -0.00427 -0.00072 -0.00499 1.93175 A18 1.84054 0.00003 -0.00048 -0.00093 -0.00141 1.83912 A19 1.89412 -0.00023 0.00067 -0.00023 0.00044 1.89455 A20 1.94753 -0.00029 -0.00019 -0.00646 -0.00723 1.94029 A21 2.07887 -0.00005 -0.00028 -0.00035 -0.00073 2.07814 A22 2.09224 -0.00008 -0.00017 -0.00209 -0.00235 2.08989 A23 2.10659 0.00013 0.00008 0.00056 0.00058 2.10717 A24 2.24747 -0.00010 0.00007 -0.00018 -0.00011 2.24735 A25 2.01002 -0.00003 0.00017 -0.00052 -0.00034 2.00967 A26 2.02570 0.00013 -0.00025 0.00070 0.00046 2.02616 A27 1.94174 -0.00002 0.00733 0.00622 0.01355 1.95529 A28 1.91239 -0.00007 -0.00180 -0.00392 -0.00573 1.90666 A29 1.84302 0.00038 -0.00772 0.00532 -0.00241 1.84060 A30 1.91886 -0.00008 -0.00005 -0.00224 -0.00229 1.91657 A31 1.91829 -0.00023 0.00058 -0.00248 -0.00189 1.91639 A32 1.92845 0.00004 0.00146 -0.00267 -0.00123 1.92722 A33 1.91530 -0.00032 -0.00078 -0.00732 -0.00802 1.90727 A34 1.88518 0.00006 0.00003 -0.00116 -0.00134 1.88385 A35 1.92051 0.00007 0.00064 0.00439 0.00510 1.92561 A36 2.02743 0.00026 0.00001 0.00428 0.00439 2.03182 A37 1.83810 0.00008 0.00029 0.00200 0.00226 1.84036 A38 1.87547 -0.00014 -0.00011 -0.00171 -0.00182 1.87365 A39 1.91607 -0.00028 -0.00060 -0.00131 -0.00181 1.91426 A40 1.86220 0.00003 0.00004 -0.00506 -0.00534 1.85686 A41 1.91181 0.00015 -0.00073 0.00358 0.00290 1.91471 A42 1.95505 0.00031 -0.00026 0.00098 0.00089 1.95594 A43 1.91997 0.00007 0.00195 0.00616 0.00805 1.92803 A44 1.89758 -0.00028 -0.00049 -0.00463 -0.00510 1.89248 A45 1.87776 -0.00016 -0.00027 -0.00543 -0.00570 1.87205 A46 1.92080 0.00005 -0.00050 -0.00316 -0.00365 1.91714 A47 1.93658 0.00008 0.00046 0.00250 0.00295 1.93953 A48 1.81134 0.00012 0.00067 0.00043 0.00095 1.81229 A49 1.94825 0.00005 0.00001 0.00420 0.00428 1.95253 A50 1.96365 -0.00013 -0.00037 0.00094 0.00063 1.96428 A51 1.90159 -0.00020 0.00016 0.00099 0.00127 1.90286 A52 1.95228 0.00008 -0.00021 -0.00084 -0.00099 1.95129 A53 1.94616 -0.00002 0.00017 0.00040 0.00050 1.94667 A54 1.80121 0.00009 -0.00042 -0.00489 -0.00559 1.79562 A55 1.93514 0.00016 -0.00014 0.00317 0.00307 1.93821 A56 1.92248 -0.00011 0.00040 0.00089 0.00139 1.92387 A57 2.14618 -0.00006 -0.00037 -0.00064 -0.00102 2.14516 A58 2.14212 -0.00016 0.00056 0.00077 0.00132 2.14344 A59 1.99477 0.00022 -0.00018 -0.00010 -0.00026 1.99451 A60 2.10050 0.00010 -0.00020 0.00030 0.00011 2.10061 A61 2.21913 -0.00002 0.00021 -0.00035 -0.00013 2.21900 A62 1.96355 -0.00009 -0.00001 0.00005 0.00002 1.96358 A63 2.15858 -0.00013 0.00006 -0.00056 -0.00049 2.15809 A64 1.99842 0.00006 0.00009 0.00033 0.00041 1.99883 A65 2.12616 0.00007 -0.00016 0.00021 0.00005 2.12621 A66 2.09494 -0.00003 -0.00005 0.00003 -0.00002 2.09492 A67 2.06662 0.00003 0.00012 0.00029 0.00041 2.06703 A68 2.12154 0.00001 -0.00008 -0.00026 -0.00034 2.12120 D1 -2.72841 0.00027 -0.00593 0.01052 0.00457 -2.72384 D2 -0.89522 0.00090 -0.00713 0.01767 0.01055 -0.88468 D3 1.37176 0.00015 -0.00679 0.01826 0.01147 1.38323 D4 -1.86081 -0.00004 0.09869 0.06379 0.16249 -1.69832 D5 2.57494 0.00061 0.09744 0.05677 0.15422 2.72916 D6 0.24448 0.00031 0.09804 0.06180 0.15983 0.40431 D7 0.64640 -0.00040 -0.03167 -0.05543 -0.08711 0.55929 D8 2.47977 -0.00020 -0.02587 -0.05398 -0.07984 2.39993 D9 -1.50902 0.00022 -0.02827 -0.06076 -0.08903 -1.59805 D10 -1.48313 -0.00006 0.04111 0.01295 0.05405 -1.42907 D11 2.91602 -0.00035 0.03683 0.01011 0.04694 2.96296 D12 0.71980 -0.00030 0.04076 0.01135 0.05212 0.77192 D13 -0.32227 0.00034 0.05003 0.06226 0.11230 -0.20998 D14 1.56096 0.00036 0.05188 0.05956 0.11141 1.67237 D15 -2.50162 0.00168 0.05136 0.06584 0.11722 -2.38440 D16 -1.66034 0.00086 -0.06378 -0.00184 -0.06562 -1.72596 D17 2.71721 0.00020 -0.06219 -0.00130 -0.06349 2.65372 D18 0.50389 -0.00074 -0.06515 -0.00648 -0.07162 0.43226 D19 1.76700 -0.00003 -0.13837 0.00559 -0.13278 1.63421 D20 -0.35851 0.00014 -0.14192 0.00697 -0.13492 -0.49343 D21 -2.43567 -0.00009 -0.13834 0.00916 -0.12920 -2.56487 D22 -2.33342 -0.00010 0.00208 -0.03066 -0.02852 -2.36194 D23 -0.37093 -0.00002 0.00247 -0.03457 -0.03216 -0.40310 D24 1.81396 -0.00010 0.00197 -0.03385 -0.03189 1.78207 D25 -2.65135 0.00010 -0.00244 0.01097 0.00842 -2.64293 D26 1.65178 0.00007 -0.00191 0.01676 0.01497 1.66675 D27 -0.50979 0.00016 -0.00240 0.01591 0.01351 -0.49628 D28 -2.27585 -0.00007 -0.00227 -0.04204 -0.04426 -2.32011 D29 -0.04991 0.00008 -0.00277 -0.04246 -0.04512 -0.09503 D30 1.99254 -0.00001 -0.00254 -0.04276 -0.04526 1.94728 D31 2.44319 0.00016 0.00131 0.04940 0.05068 2.49387 D32 0.32109 -0.00007 0.00194 0.05204 0.05386 0.37494 D33 -1.73001 0.00016 0.00288 0.05845 0.06134 -1.66867 D34 1.14350 0.00007 -0.00428 0.00367 -0.00068 1.14282 D35 -1.00048 0.00006 -0.00369 0.00801 0.00440 -0.99608 D36 -3.07315 0.00003 -0.00376 0.00625 0.00251 -3.07064 D37 -1.88653 0.00006 -0.00043 0.02273 0.02221 -1.86432 D38 2.25267 0.00005 0.00016 0.02708 0.02729 2.27997 D39 0.18000 0.00002 0.00009 0.02531 0.02540 0.20540 D40 0.10151 -0.00011 0.00375 0.00639 0.01015 0.11166 D41 -3.05526 -0.00005 0.00423 0.00852 0.01276 -3.04250 D42 3.13061 -0.00012 -0.00015 -0.01301 -0.01317 3.11744 D43 -0.02617 -0.00006 0.00033 -0.01088 -0.01056 -0.03673 D44 3.06500 0.00000 -0.00295 -0.01207 -0.01502 3.04998 D45 -0.08451 0.00001 -0.00411 -0.01458 -0.01868 -0.10319 D46 0.03677 0.00001 0.00098 0.00737 0.00836 0.04512 D47 -3.11274 0.00002 -0.00017 0.00486 0.00469 -3.10805 D48 3.13186 0.00008 -0.00098 0.00910 0.00812 3.13998 D49 0.00541 0.00002 -0.00144 0.00698 0.00554 0.01095 D50 -0.00843 0.00004 0.00138 0.00555 0.00693 -0.00150 D51 -3.13488 -0.00002 0.00091 0.00344 0.00435 -3.13053 D52 -3.13397 -0.00009 0.00212 -0.00160 0.00051 -3.13346 D53 0.00654 0.00007 0.00115 0.00095 0.00210 0.00864 D54 0.00631 -0.00005 -0.00025 0.00197 0.00172 0.00803 D55 -3.13636 0.00010 -0.00122 0.00452 0.00330 -3.13306 D56 1.11966 0.00026 -0.01217 0.03149 0.01943 1.13909 D57 -3.09803 0.00031 -0.01268 0.02494 0.01216 -3.08587 D58 -0.98539 0.00021 -0.01212 0.02399 0.01186 -0.97354 D59 -3.04179 0.00010 -0.00962 0.02916 0.01966 -3.02213 D60 -0.97629 0.00015 -0.01012 0.02261 0.01238 -0.96391 D61 1.13635 0.00005 -0.00957 0.02166 0.01208 1.14843 D62 -0.91533 -0.00005 -0.00745 0.02275 0.01541 -0.89992 D63 1.15017 0.00000 -0.00796 0.01620 0.00814 1.15830 D64 -3.02039 -0.00010 -0.00740 0.01525 0.00784 -3.01255 D65 1.79926 0.00001 0.00194 0.00944 0.01138 1.81063 D66 -0.23621 -0.00003 0.00232 0.01517 0.01752 -0.21869 D67 -2.35535 0.00003 0.00234 0.01155 0.01389 -2.34146 D68 -2.32427 -0.00018 0.00094 0.00188 0.00281 -2.32146 D69 1.92345 -0.00023 0.00131 0.00761 0.00895 1.93240 D70 -0.19569 -0.00016 0.00134 0.00398 0.00532 -0.19037 D71 -0.27212 -0.00003 0.00123 0.00581 0.00706 -0.26506 D72 -2.30759 -0.00007 0.00160 0.01154 0.01320 -2.29439 D73 1.85645 -0.00001 0.00163 0.00791 0.00957 1.86603 D74 -2.52653 -0.00004 0.00017 -0.03639 -0.03619 -2.56272 D75 -0.44951 0.00002 -0.00023 -0.03946 -0.03966 -0.48917 D76 1.60849 0.00001 -0.00006 -0.03965 -0.03972 1.56876 D77 1.65945 0.00011 0.00103 -0.03211 -0.03108 1.62838 D78 -2.54671 0.00016 0.00064 -0.03518 -0.03455 -2.58126 D79 -0.48872 0.00016 0.00081 -0.03537 -0.03461 -0.52333 D80 -0.46606 0.00001 -0.00093 -0.03734 -0.03829 -0.50435 D81 1.61096 0.00007 -0.00132 -0.04041 -0.04176 1.56920 D82 -2.61424 0.00006 -0.00115 -0.04060 -0.04182 -2.65605 D83 0.44232 0.00003 -0.00122 0.02013 0.01891 0.46123 D84 -1.59922 0.00017 -0.00107 0.02215 0.02105 -1.57817 D85 2.61714 -0.00002 -0.00086 0.02071 0.01988 2.63701 D86 2.44738 -0.00008 -0.00142 0.01271 0.01124 2.45862 D87 0.40584 0.00006 -0.00126 0.01473 0.01338 0.41922 D88 -1.66099 -0.00013 -0.00106 0.01329 0.01221 -1.64878 D89 -1.72701 -0.00002 -0.00118 0.01856 0.01735 -1.70966 D90 2.51464 0.00012 -0.00103 0.02057 0.01949 2.53413 D91 0.44780 -0.00007 -0.00082 0.01913 0.01832 0.46613 D92 -3.14083 0.00006 -0.00078 -0.00253 -0.00331 3.13905 D93 -0.01226 0.00014 -0.00064 0.00264 0.00199 -0.01026 D94 0.00194 -0.00011 0.00027 -0.00530 -0.00503 -0.00310 D95 3.13050 -0.00003 0.00040 -0.00013 0.00028 3.13078 D96 -0.02328 0.00009 -0.00128 0.00144 0.00016 -0.02312 D97 3.13175 0.00001 -0.00142 -0.00390 -0.00532 3.12643 D98 3.12679 0.00008 -0.00005 0.00413 0.00408 3.13087 D99 -0.00136 -0.00001 -0.00019 -0.00121 -0.00140 -0.00276 Item Value Threshold Converged? Maximum Force 0.004462 0.002500 NO RMS Force 0.000661 0.001667 YES Maximum Displacement 0.717395 0.010000 NO RMS Displacement 0.141925 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.899671 0.000000 3 O 1.683006 1.617996 0.000000 4 O 1.587786 4.058940 2.542208 0.000000 5 O 1.581970 3.176943 2.557463 2.461070 0.000000 6 O 3.524528 1.602082 2.550457 4.874138 4.109792 7 O 4.143626 1.603935 2.523695 4.936178 4.504635 8 O 6.301187 7.094527 5.845151 5.521410 7.681483 9 O 5.010482 6.465799 5.108495 4.470659 6.539986 10 O 4.179150 5.582392 4.081859 2.926140 5.192096 11 O 1.477105 3.541077 2.599149 2.609137 2.655440 12 O 3.280179 1.485487 2.586339 4.491397 2.795779 13 O 6.160259 8.273985 6.673746 4.676335 7.071714 14 O 9.570954 11.210291 9.805551 8.009640 9.990501 15 N 6.451998 7.849678 6.401750 5.041768 7.323530 16 N 7.696540 9.549864 8.038594 6.128052 8.329369 17 C 2.632690 5.051040 3.450486 1.448978 3.807208 18 C 5.529611 6.730688 5.303036 4.314569 6.600445 19 C 3.468867 5.154127 3.586823 2.459576 4.779484 20 C 5.870900 7.187459 5.746335 4.816132 7.171774 21 C 4.779316 6.486904 4.971543 3.824291 6.164506 22 C 6.626080 8.463507 6.920958 5.103522 7.438788 23 C 8.567592 10.144836 8.727805 7.023044 9.094570 24 C 7.353331 8.434429 7.116369 5.981393 8.076926 25 C 8.336579 9.532387 8.217203 6.888356 8.911741 26 H 2.163174 2.620927 2.540857 3.252910 0.991652 27 H 3.324575 2.172352 2.494444 4.581447 4.252194 28 H 4.549340 2.149585 3.018735 5.211797 4.641262 29 H 6.091084 6.897627 5.685905 5.490020 7.565582 30 H 5.729827 7.336904 5.981483 5.168337 7.243837 31 H 8.047171 10.116810 8.572504 6.467176 8.631338 32 H 2.692476 5.206639 3.704133 2.083477 3.999003 33 H 3.442175 5.980106 4.387548 2.032887 4.330078 34 H 5.966113 6.695626 5.429807 4.909838 7.008044 35 H 3.226368 4.382535 2.931993 2.699089 4.648273 36 H 6.794897 8.261857 6.792798 5.647781 8.065944 37 H 5.120102 7.187767 5.617455 4.024995 6.406185 38 H 7.409004 8.115491 6.924865 6.181397 8.155578 39 H 9.128838 10.110902 8.892193 7.728394 9.626499 6 7 8 9 10 6 O 0.000000 7 O 2.523146 0.000000 8 O 7.331617 6.845215 0.000000 9 O 6.387503 6.797278 2.630411 0.000000 10 O 6.385995 5.668366 3.204673 3.548407 0.000000 11 O 3.490687 4.885521 6.514433 4.712407 4.959917 12 O 2.608305 2.616444 8.356910 7.646329 6.439516 13 O 8.940970 8.592772 4.351129 4.291800 3.002183 14 O 12.290391 11.159236 7.494073 8.549013 6.067259 15 N 8.695465 7.742669 3.583905 4.788222 2.352046 16 N 10.469689 9.652449 5.648760 6.346947 4.168923 17 C 5.587143 5.797029 4.578124 3.261889 2.408985 18 C 7.437160 6.600840 2.385562 3.617567 1.414815 19 C 5.655375 5.503533 3.111504 2.415853 1.429036 20 C 7.581448 7.160711 1.415647 2.465150 2.395193 21 C 6.751685 6.786226 2.427240 1.427047 2.377251 22 C 9.276295 8.589991 4.399657 4.985861 2.962029 23 C 11.179882 10.070016 6.305836 7.413727 4.902223 24 C 9.411470 8.120610 4.406109 6.016752 3.320827 25 C 10.591453 9.250701 5.672580 7.186831 4.463709 26 H 3.646181 3.970929 8.135007 7.123114 5.768752 27 H 0.972765 3.015022 6.651708 5.541067 5.952269 28 H 3.343400 0.972691 7.331206 7.462583 5.896268 29 H 6.932591 6.763715 0.977298 1.967506 3.619067 30 H 7.173619 7.731587 3.164711 0.969487 4.300068 31 H 11.004964 10.346877 6.349892 6.742065 4.842448 32 H 5.445718 6.118029 4.921055 3.024865 3.351292 33 H 6.616372 6.712364 4.981402 3.819672 2.598692 34 H 7.428181 6.305881 2.333676 4.172807 2.067701 35 H 4.757354 4.636925 3.081619 2.444121 2.075691 36 H 8.643314 8.253709 2.080134 3.066056 3.235559 37 H 7.477419 7.633845 3.317021 2.090823 2.891373 38 H 9.090558 7.610113 4.211438 6.128199 3.457226 39 H 11.231628 9.700677 6.421831 8.124822 5.323784 11 12 13 14 15 11 O 0.000000 12 O 4.053871 0.000000 13 O 6.610530 8.988643 0.000000 14 O 10.469075 11.676672 4.571254 0.000000 15 N 7.205407 8.657887 2.306947 4.061057 0.000000 16 N 8.435672 10.135534 2.285356 2.287338 2.334535 17 C 3.023326 5.729528 3.613002 7.533124 4.350084 18 C 6.181084 7.696663 2.794247 5.525992 1.469015 19 C 3.885245 6.117288 3.356359 7.195011 3.471666 20 C 6.160313 8.295144 2.939490 6.426122 2.562511 21 C 4.849832 7.537895 2.948926 7.167849 3.463273 22 C 7.278575 9.165714 1.223330 3.591139 1.401086 23 C 9.447443 10.695316 3.621452 1.218397 2.845860 24 C 8.256924 9.187237 3.548755 3.576292 1.382696 25 C 9.291491 10.163780 4.071376 2.395974 2.408502 26 H 3.139428 1.897252 7.889466 10.672987 7.940936 27 H 3.030373 3.344317 8.383552 11.960169 8.251466 28 H 5.489348 2.669156 8.834092 11.037250 7.852288 29 H 6.093186 8.211147 4.758575 8.291897 4.364357 30 H 5.285642 8.487670 4.438770 8.791768 5.245968 31 H 8.708119 10.639828 2.474485 2.481489 3.241767 32 H 2.506553 5.915742 4.233120 8.428385 5.229949 33 H 3.889784 6.519571 2.905195 6.769749 4.035464 34 H 6.686620 7.726051 3.840987 5.919913 2.052340 35 H 3.572291 5.516290 4.416102 8.092964 4.226054 36 H 7.031534 9.339778 2.718049 6.036033 2.633783 37 H 5.129742 8.113893 2.342544 6.846125 3.592071 38 H 8.345511 8.934650 4.384782 4.508324 2.081682 39 H 10.154599 10.708660 5.153004 2.705376 3.389215 16 17 18 19 20 16 N 0.000000 17 C 5.432545 0.000000 18 C 3.691488 3.576702 0.000000 19 C 5.100888 1.516929 2.346102 0.000000 20 C 4.412172 3.724798 1.545474 2.414459 0.000000 21 C 4.960895 2.534393 2.435617 1.538864 1.548816 22 C 1.378135 4.265885 2.474075 3.785206 3.102055 23 C 1.415655 6.503135 4.310584 6.050357 5.251604 24 C 2.675523 5.515108 2.466814 4.618453 3.687962 25 C 2.386744 6.469460 3.730663 5.761243 4.864702 26 H 9.080195 4.609310 7.152780 5.404373 7.762673 27 H 10.041889 5.065382 6.941100 5.069453 6.919882 28 H 9.689647 6.196630 6.835721 5.938873 7.577310 29 H 6.330221 4.489940 3.097632 3.120714 1.921654 30 H 6.565808 3.856589 4.240707 3.211632 2.916370 31 H 1.014379 5.725556 4.491746 5.606218 5.036985 32 H 6.255234 1.093871 4.375701 2.149978 4.179732 33 H 4.673849 1.091030 3.627710 2.147725 3.877397 34 H 4.385793 4.371110 1.094435 3.029178 2.143643 35 H 6.074126 2.162000 2.901019 1.098834 2.888111 36 H 4.060619 4.457223 2.203423 3.334733 1.097003 37 H 4.569054 2.605261 2.968394 2.183185 2.181622 38 H 3.757460 5.825285 2.580497 4.762005 3.831324 39 H 3.377996 7.417068 4.591425 6.673208 5.762753 21 22 23 24 25 21 C 0.000000 22 C 3.592411 0.000000 23 C 6.035386 2.519202 0.000000 24 C 4.756090 2.419683 2.429415 0.000000 25 C 5.869048 2.848086 1.454663 1.349501 0.000000 26 H 6.830445 8.183085 9.762987 8.603728 9.469178 27 H 6.027894 8.793787 10.826442 9.062700 10.278263 28 H 7.297530 8.725534 9.996258 8.093184 9.141983 29 H 2.308042 5.022084 7.108387 5.300282 6.563270 30 H 1.963833 5.257888 7.707545 6.518498 7.611002 31 H 5.386210 2.028858 2.072708 3.689847 3.306642 32 H 2.738444 5.063527 7.412612 6.464506 7.436958 33 H 2.826369 3.638594 5.823159 5.223187 6.003120 34 H 3.234346 3.339034 4.712113 2.461585 3.811029 35 H 2.155177 4.758132 6.920196 5.227400 6.460164 36 H 2.214750 2.887624 4.934482 3.729504 4.720416 37 H 1.091546 3.285965 5.802331 4.967206 5.903348 38 H 5.004619 3.361055 3.431648 1.084669 2.131039 39 H 6.843032 3.929705 2.187316 2.125583 1.081664 26 27 28 29 30 26 H 0.000000 27 H 4.005785 0.000000 28 H 4.042609 3.916494 0.000000 29 H 8.012535 6.170930 7.360330 0.000000 30 H 7.877668 6.291650 8.412675 2.487242 0.000000 31 H 9.443750 10.557343 10.403238 6.947547 6.853464 32 H 4.797724 4.815248 6.640514 4.619395 3.478536 33 H 5.216636 6.131795 7.019274 5.017665 4.250955 34 H 7.433831 6.990233 6.494626 3.175385 4.868118 35 H 5.109477 4.145386 5.178009 2.929317 3.382752 36 H 8.713570 7.957729 8.653035 2.573901 3.198312 37 H 7.179638 6.757340 8.112708 3.238474 2.190345 38 H 8.574482 8.781978 7.557970 5.142799 6.723051 39 H 10.117746 10.975384 9.510467 7.351348 8.580856 31 32 33 34 35 31 H 0.000000 32 H 6.458401 0.000000 33 H 4.838521 1.794367 0.000000 34 H 5.284602 5.165833 4.567755 0.000000 35 H 6.643890 2.532172 3.060372 3.244854 0.000000 36 H 4.600582 4.860918 4.396110 2.819118 3.932637 37 H 4.804874 2.722371 2.515467 3.940682 3.032138 38 H 4.771329 6.770076 5.723263 2.099916 5.156540 39 H 4.220365 8.411185 6.992285 4.471594 7.289589 36 37 38 39 36 H 0.000000 37 H 2.393592 0.000000 38 H 4.050219 5.427927 0.000000 39 H 5.640370 6.942941 2.487189 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.766684 -0.404734 -1.322185 2 15 0 -4.462378 -0.695665 1.011926 3 8 0 -3.028897 -0.362215 0.339725 4 8 0 -1.199917 -0.649406 -1.402450 5 8 0 -3.338694 -1.819573 -1.738916 6 8 0 -5.299515 0.664237 0.883346 7 8 0 -4.118711 -0.787364 2.575925 8 8 0 1.644792 2.825420 1.809898 9 8 0 0.318226 3.429334 -0.379753 10 8 0 1.033685 0.033488 0.360210 11 8 0 -3.278729 0.826107 -1.958329 12 8 0 -5.109609 -1.896110 0.423116 13 8 0 3.312303 0.573088 -1.518574 14 8 0 6.530631 -2.443306 -0.318535 15 7 0 3.358786 -0.113534 0.683332 16 7 0 4.897812 -0.938083 -0.866368 17 6 0 -0.298250 0.467589 -1.599565 18 6 0 2.136393 0.630371 1.015547 19 6 0 0.222561 1.017231 -0.285135 20 6 0 2.134443 2.137544 0.673622 21 6 0 1.117643 2.252282 -0.489040 22 6 0 3.817747 -0.112445 -0.640448 23 6 0 5.578472 -1.777399 0.048142 24 6 0 3.945867 -0.927969 1.634057 25 6 0 5.007099 -1.723465 1.384805 26 1 0 -4.102623 -2.099436 -1.171939 27 1 0 -4.748223 1.422555 0.623918 28 1 0 -4.016476 -1.714616 2.851390 29 1 0 1.008702 3.480705 1.461900 30 1 0 0.718616 4.125609 -0.922702 31 1 0 5.247318 -0.939776 -1.818632 32 1 0 -0.817005 1.256567 -2.151797 33 1 0 0.530281 0.072003 -2.188967 34 1 0 2.027177 0.541752 2.100908 35 1 0 -0.612391 1.297923 0.371755 36 1 0 3.133629 2.494756 0.395338 37 1 0 1.635278 2.207181 -1.448985 38 1 0 3.490811 -0.872801 2.617107 39 1 0 5.448276 -2.337120 2.158619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3378971 0.0863668 0.0827238 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2819.1728941885 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45253173 A.U. after 13 cycles Convg = 0.4050D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006534187 RMS 0.000805285 Step number 47 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.45D-01 RLast= 5.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00131 0.00282 0.00332 0.00380 Eigenvalues --- 0.00451 0.00561 0.01106 0.01154 0.01535 Eigenvalues --- 0.02137 0.02463 0.02603 0.02644 0.02666 Eigenvalues --- 0.02766 0.02826 0.02892 0.03178 0.03439 Eigenvalues --- 0.03664 0.04231 0.04573 0.04928 0.05311 Eigenvalues --- 0.05365 0.05451 0.05601 0.05738 0.05882 Eigenvalues --- 0.06012 0.06522 0.06664 0.07694 0.07981 Eigenvalues --- 0.08726 0.10915 0.12056 0.13578 0.14053 Eigenvalues --- 0.14869 0.15026 0.15232 0.15533 0.15884 Eigenvalues --- 0.15956 0.16000 0.16023 0.16054 0.16205 Eigenvalues --- 0.16327 0.16629 0.17049 0.17731 0.18601 Eigenvalues --- 0.18921 0.20037 0.20755 0.20939 0.21766 Eigenvalues --- 0.22259 0.22451 0.23254 0.23581 0.23792 Eigenvalues --- 0.24612 0.24965 0.25477 0.26109 0.27003 Eigenvalues --- 0.28203 0.28606 0.30961 0.33643 0.33797 Eigenvalues --- 0.34252 0.34308 0.34540 0.34851 0.36561 Eigenvalues --- 0.37771 0.38912 0.41524 0.44126 0.45827 Eigenvalues --- 0.48541 0.49295 0.50116 0.51135 0.51793 Eigenvalues --- 0.52226 0.53306 0.54867 0.57247 0.61018 Eigenvalues --- 0.61776 0.62524 0.66013 0.67470 0.75060 Eigenvalues --- 0.77081 0.78405 0.83443 0.91348 0.93938 Eigenvalues --- 0.94709 0.95468 0.99047 0.99970 1.02051 Eigenvalues --- 1.184151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.02381 -0.36201 0.33819 Cosine: 0.992 > 0.840 Length: 1.074 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.07131576 RMS(Int)= 0.00071153 Iteration 2 RMS(Cart)= 0.00154614 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.18042 -0.00442 -0.00125 -0.00306 -0.00431 3.17611 R2 3.00048 0.00252 0.00064 0.00261 0.00326 3.00374 R3 2.98949 0.00355 0.00112 0.00341 0.00453 2.99402 R4 2.79132 -0.00007 -0.00017 0.00050 0.00033 2.79165 R5 3.05757 0.00012 0.00055 0.00405 0.00460 3.06217 R6 3.02750 -0.00363 -0.00108 -0.00379 -0.00488 3.02262 R7 3.03100 -0.00159 -0.00009 -0.00339 -0.00348 3.02752 R8 2.80716 -0.00051 -0.00029 0.00002 -0.00026 2.80690 R9 2.73817 0.00085 0.00003 -0.00033 -0.00030 2.73787 R10 1.87395 -0.00053 -0.00008 -0.00039 -0.00047 1.87348 R11 1.83826 -0.00003 -0.00010 0.00035 0.00024 1.83850 R12 1.83812 -0.00004 -0.00002 -0.00012 -0.00014 1.83798 R13 2.67518 -0.00042 0.00000 0.00061 0.00062 2.67580 R14 1.84683 -0.00014 -0.00003 -0.00026 -0.00029 1.84654 R15 2.69673 0.00049 0.00012 0.00089 0.00101 2.69774 R16 1.83206 -0.00011 -0.00003 -0.00022 -0.00025 1.83182 R17 2.67361 0.00015 0.00011 0.00125 0.00136 2.67497 R18 2.70049 0.00012 0.00010 0.00062 0.00071 2.70119 R19 2.31176 -0.00001 -0.00002 -0.00002 -0.00004 2.31172 R20 2.30244 -0.00001 0.00002 0.00005 0.00007 2.30250 R21 2.77604 0.00038 0.00003 -0.00020 -0.00017 2.77586 R22 2.64767 -0.00066 -0.00019 -0.00126 -0.00145 2.64621 R23 2.61292 0.00011 0.00006 0.00068 0.00075 2.61366 R24 2.60430 0.00020 0.00011 0.00053 0.00064 2.60494 R25 2.67520 -0.00051 -0.00019 -0.00075 -0.00093 2.67427 R26 1.91690 -0.00008 -0.00002 -0.00003 -0.00005 1.91685 R27 2.86658 -0.00003 -0.00032 0.00041 0.00009 2.86667 R28 2.06712 0.00003 -0.00002 0.00022 0.00020 2.06732 R29 2.06175 0.00035 0.00032 0.00030 0.00063 2.06237 R30 2.92052 0.00025 0.00011 0.00003 0.00014 2.92066 R31 2.06818 -0.00005 -0.00001 -0.00015 -0.00016 2.06802 R32 2.90803 -0.00014 -0.00029 -0.00049 -0.00079 2.90724 R33 2.07650 0.00019 0.00001 -0.00003 -0.00002 2.07648 R34 2.92684 0.00048 0.00004 0.00038 0.00042 2.92726 R35 2.07303 -0.00010 -0.00002 -0.00025 -0.00026 2.07277 R36 2.06272 -0.00055 -0.00016 -0.00066 -0.00082 2.06190 R37 2.74892 0.00010 0.00004 0.00037 0.00041 2.74933 R38 2.55019 0.00001 -0.00002 -0.00011 -0.00014 2.55005 R39 2.04973 -0.00010 -0.00003 -0.00011 -0.00014 2.04959 R40 2.04405 -0.00005 -0.00001 0.00002 0.00001 2.04405 A1 1.77987 0.00126 -0.00215 0.00642 0.00427 1.78413 A2 1.79916 -0.00163 0.00002 0.00160 0.00162 1.80078 A3 1.92859 -0.00062 0.00132 -0.00539 -0.00408 1.92451 A4 1.77794 0.00005 0.00113 -0.00468 -0.00355 1.77438 A5 2.03611 0.00089 0.00012 0.00366 0.00378 2.03988 A6 2.10186 0.00003 -0.00075 -0.00046 -0.00121 2.10065 A7 1.82830 0.00021 0.00109 -0.00161 -0.00052 1.82777 A8 1.79985 0.00085 -0.00049 0.00146 0.00096 1.80081 A9 1.96913 -0.00190 -0.00009 -0.00432 -0.00441 1.96472 A10 1.81187 -0.00069 -0.00146 0.00022 -0.00124 1.81064 A11 2.01139 0.00100 -0.00051 0.00390 0.00339 2.01478 A12 2.01935 0.00057 0.00138 0.00024 0.00163 2.02098 A13 2.14489 -0.00653 0.00040 -0.01785 -0.01745 2.12744 A14 2.09685 0.00244 0.00044 -0.00149 -0.00105 2.09580 A15 1.96096 -0.00044 -0.00120 -0.00666 -0.00787 1.95309 A16 1.96815 0.00060 0.00098 0.00322 0.00421 1.97236 A17 1.93175 0.00051 0.00144 0.00095 0.00240 1.93415 A18 1.83912 -0.00004 0.00014 -0.00083 -0.00069 1.83844 A19 1.89455 -0.00020 -0.00023 -0.00063 -0.00086 1.89369 A20 1.94029 0.00012 -0.00010 -0.00122 -0.00135 1.93895 A21 2.07814 -0.00031 0.00009 -0.00055 -0.00045 2.07769 A22 2.08989 0.00039 0.00001 0.00040 0.00042 2.09031 A23 2.10717 -0.00007 -0.00002 -0.00010 -0.00011 2.10706 A24 2.24735 -0.00007 -0.00003 -0.00035 -0.00039 2.24697 A25 2.00967 0.00001 -0.00007 -0.00018 -0.00025 2.00942 A26 2.02616 0.00006 0.00010 0.00053 0.00063 2.02679 A27 1.95529 -0.00088 -0.00236 0.00172 -0.00065 1.95464 A28 1.90666 0.00062 0.00052 0.00378 0.00431 1.91097 A29 1.84060 0.00044 0.00277 -0.00106 0.00171 1.84231 A30 1.91657 0.00015 -0.00004 0.00192 0.00188 1.91845 A31 1.91639 -0.00018 -0.00026 -0.00389 -0.00416 1.91223 A32 1.92722 -0.00013 -0.00056 -0.00265 -0.00320 1.92402 A33 1.90727 0.00017 0.00009 -0.00068 -0.00058 1.90669 A34 1.88385 0.00001 -0.00004 -0.00059 -0.00064 1.88321 A35 1.92561 -0.00017 -0.00011 -0.00049 -0.00061 1.92501 A36 2.03182 -0.00017 0.00010 0.00079 0.00090 2.03272 A37 1.84036 0.00013 -0.00005 0.00109 0.00104 1.84140 A38 1.87365 0.00002 -0.00000 -0.00014 -0.00014 1.87351 A39 1.91426 -0.00035 0.00018 -0.00263 -0.00245 1.91182 A40 1.85686 -0.00008 -0.00014 -0.00105 -0.00121 1.85565 A41 1.91471 0.00027 0.00034 0.00131 0.00165 1.91636 A42 1.95594 0.00051 0.00011 0.00316 0.00329 1.95922 A43 1.92803 -0.00032 -0.00052 -0.00050 -0.00103 1.92700 A44 1.89248 -0.00002 0.00006 -0.00027 -0.00021 1.89227 A45 1.87205 0.00018 -0.00004 -0.00088 -0.00091 1.87114 A46 1.91714 0.00014 0.00010 -0.00019 -0.00009 1.91705 A47 1.93953 -0.00019 -0.00010 -0.00063 -0.00073 1.93880 A48 1.81229 -0.00024 -0.00022 0.00022 -0.00000 1.81229 A49 1.95253 -0.00002 0.00010 0.00061 0.00071 1.95324 A50 1.96428 0.00014 0.00015 0.00084 0.00099 1.96527 A51 1.90286 -0.00025 -0.00003 -0.00090 -0.00092 1.90194 A52 1.95129 0.00020 0.00005 0.00118 0.00123 1.95253 A53 1.94667 0.00002 -0.00005 -0.00040 -0.00045 1.94621 A54 1.79562 0.00017 0.00002 -0.00107 -0.00107 1.79455 A55 1.93821 -0.00001 0.00012 0.00025 0.00038 1.93859 A56 1.92387 -0.00012 -0.00011 0.00089 0.00079 1.92466 A57 2.14516 0.00020 0.00011 0.00056 0.00067 2.14583 A58 2.14344 -0.00044 -0.00017 -0.00112 -0.00129 2.14216 A59 1.99451 0.00024 0.00006 0.00055 0.00060 1.99511 A60 2.10061 0.00007 0.00008 0.00041 0.00049 2.10109 A61 2.21900 -0.00004 -0.00008 -0.00038 -0.00046 2.21855 A62 1.96358 -0.00003 0.00000 -0.00003 -0.00003 1.96355 A63 2.15809 -0.00009 -0.00003 -0.00043 -0.00046 2.15763 A64 1.99883 0.00000 -0.00002 -0.00013 -0.00015 1.99868 A65 2.12621 0.00009 0.00006 0.00056 0.00062 2.12683 A66 2.09492 0.00003 0.00002 0.00028 0.00029 2.09521 A67 2.06703 -0.00007 -0.00004 -0.00040 -0.00043 2.06660 A68 2.12120 0.00004 0.00002 0.00013 0.00015 2.12136 D1 -2.72384 0.00105 0.00228 -0.02959 -0.02730 -2.75114 D2 -0.88468 0.00101 0.00286 -0.03220 -0.02934 -0.91402 D3 1.38323 -0.00044 0.00276 -0.03500 -0.03224 1.35099 D4 -1.69832 -0.00066 -0.03226 0.08236 0.05009 -1.64823 D5 2.72916 0.00070 -0.03200 0.08019 0.04819 2.77735 D6 0.40431 -0.00006 -0.03208 0.08218 0.05011 0.45443 D7 0.55929 -0.00092 0.00952 0.00927 0.01879 0.57808 D8 2.39993 -0.00002 0.00757 0.01516 0.02272 2.42265 D9 -1.59805 0.00130 0.00823 0.01543 0.02366 -1.57439 D10 -1.42907 -0.00024 -0.01376 0.01666 0.00290 -1.42617 D11 2.96296 0.00014 -0.01236 0.01645 0.00408 2.96704 D12 0.77192 -0.00003 -0.01368 0.01768 0.00400 0.77592 D13 -0.20998 0.00014 -0.01564 0.04703 0.03139 -0.17859 D14 1.67237 0.00089 -0.01634 0.04815 0.03182 1.70419 D15 -2.38440 0.00176 -0.01601 0.05126 0.03524 -2.34915 D16 -1.72596 0.00067 0.02178 -0.02245 -0.00067 -1.72663 D17 2.65372 0.00038 0.02125 -0.02128 -0.00002 2.65370 D18 0.43226 -0.00076 0.02214 -0.02669 -0.00455 0.42771 D19 1.63421 0.00038 0.04749 -0.04208 0.00541 1.63962 D20 -0.49343 0.00035 0.04874 -0.04827 0.00045 -0.49298 D21 -2.56487 -0.00004 0.04756 -0.04650 0.00109 -2.56378 D22 -2.36194 -0.00004 -0.00144 -0.00210 -0.00354 -2.36547 D23 -0.40310 -0.00016 -0.00167 -0.00238 -0.00405 -0.40715 D24 1.78207 -0.00002 -0.00148 -0.00189 -0.00337 1.77870 D25 -2.64293 0.00020 0.00109 0.00724 0.00833 -2.63461 D26 1.66675 0.00003 0.00105 0.00842 0.00948 1.67623 D27 -0.49628 0.00002 0.00120 0.00667 0.00787 -0.48841 D28 -2.32011 0.00029 -0.00022 -0.00880 -0.00902 -2.32913 D29 -0.09503 0.00020 -0.00006 -0.00867 -0.00872 -0.10376 D30 1.94728 0.00014 -0.00015 -0.00945 -0.00960 1.93768 D31 2.49387 0.00026 0.00073 0.01194 0.01267 2.50654 D32 0.37494 -0.00011 0.00057 0.01025 0.01082 0.38576 D33 -1.66867 -0.00018 0.00041 0.01048 0.01089 -1.65778 D34 1.14282 0.00017 0.00155 0.00666 0.00821 1.15103 D35 -0.99608 0.00014 0.00145 0.00742 0.00888 -0.98720 D36 -3.07064 0.00013 0.00144 0.00634 0.00778 -3.06287 D37 -1.86432 0.00004 0.00069 0.00868 0.00937 -1.85495 D38 2.27997 0.00002 0.00059 0.00944 0.01003 2.29000 D39 0.20540 0.00000 0.00057 0.00836 0.00893 0.21433 D40 0.11166 -0.00007 -0.00113 -0.00150 -0.00263 0.10904 D41 -3.04250 -0.00022 -0.00124 -0.00258 -0.00382 -3.04632 D42 3.11744 0.00009 -0.00026 -0.00350 -0.00375 3.11368 D43 -0.03673 -0.00005 -0.00037 -0.00457 -0.00495 -0.04168 D44 3.04998 0.00007 0.00072 -0.00073 -0.00001 3.04998 D45 -0.10319 0.00014 0.00106 0.00008 0.00114 -0.10205 D46 0.04512 -0.00004 -0.00016 0.00135 0.00119 0.04631 D47 -3.10805 0.00003 0.00017 0.00216 0.00234 -3.10571 D48 3.13998 -0.00005 0.00055 0.00392 0.00447 -3.13873 D49 0.01095 0.00008 0.00066 0.00499 0.00565 0.01660 D50 -0.00150 -0.00012 -0.00034 0.00075 0.00041 -0.00109 D51 -3.13053 0.00002 -0.00023 0.00181 0.00158 -3.12895 D52 -3.13346 -0.00011 -0.00076 -0.00097 -0.00174 -3.13519 D53 0.00864 -0.00002 -0.00037 -0.00178 -0.00215 0.00649 D54 0.00803 -0.00005 0.00013 0.00223 0.00236 0.01039 D55 -3.13306 0.00004 0.00053 0.00142 0.00195 -3.13111 D56 1.13909 -0.00004 0.00492 0.02074 0.02567 1.16476 D57 -3.08587 -0.00004 0.00493 0.01969 0.02461 -3.06126 D58 -0.97354 0.00005 0.00472 0.02114 0.02586 -0.94768 D59 -3.02213 0.00026 0.00399 0.02804 0.03203 -2.99010 D60 -0.96391 0.00025 0.00400 0.02698 0.03097 -0.93293 D61 1.14843 0.00034 0.00379 0.02843 0.03222 1.18065 D62 -0.89992 0.00007 0.00309 0.02348 0.02659 -0.87333 D63 1.15830 0.00006 0.00311 0.02243 0.02553 1.18383 D64 -3.01255 0.00016 0.00289 0.02388 0.02678 -2.98577 D65 1.81063 -0.00002 -0.00044 0.00312 0.00268 1.81331 D66 -0.21869 -0.00015 -0.00043 0.00360 0.00317 -0.21552 D67 -2.34146 -0.00015 -0.00053 0.00212 0.00160 -2.33986 D68 -2.32146 0.00008 -0.00028 0.00231 0.00203 -2.31943 D69 1.93240 -0.00004 -0.00027 0.00279 0.00253 1.93493 D70 -0.19037 -0.00004 -0.00036 0.00132 0.00095 -0.18942 D71 -0.26506 0.00015 -0.00028 0.00409 0.00381 -0.26126 D72 -2.29439 0.00003 -0.00027 0.00458 0.00431 -2.29008 D73 1.86603 0.00003 -0.00037 0.00310 0.00273 1.86876 D74 -2.56272 -0.00023 -0.00092 -0.00773 -0.00865 -2.57137 D75 -0.48917 -0.00002 -0.00086 -0.00734 -0.00820 -0.49737 D76 1.56876 -0.00008 -0.00092 -0.00678 -0.00770 1.56106 D77 1.62838 -0.00005 -0.00112 -0.00566 -0.00677 1.62160 D78 -2.58126 0.00016 -0.00106 -0.00527 -0.00632 -2.58758 D79 -0.52333 0.00011 -0.00112 -0.00470 -0.00582 -0.52915 D80 -0.50435 0.00003 -0.00057 -0.00690 -0.00747 -0.51182 D81 1.56920 0.00025 -0.00051 -0.00651 -0.00702 1.56218 D82 -2.65605 0.00019 -0.00057 -0.00594 -0.00652 -2.66257 D83 0.46123 -0.00012 0.00090 0.00219 0.00309 0.46432 D84 -1.57817 -0.00002 0.00089 0.00331 0.00420 -1.57396 D85 2.63701 -0.00004 0.00079 0.00319 0.00398 2.64099 D86 2.45862 0.00002 0.00079 0.00122 0.00200 2.46062 D87 0.41922 0.00012 0.00078 0.00234 0.00311 0.42233 D88 -1.64878 0.00010 0.00068 0.00221 0.00289 -1.64589 D89 -1.70966 -0.00008 0.00085 0.00255 0.00340 -1.70626 D90 2.53413 0.00002 0.00084 0.00367 0.00451 2.53864 D91 0.46613 0.00000 0.00074 0.00355 0.00429 0.47042 D92 3.13905 0.00003 0.00021 -0.00282 -0.00261 3.13644 D93 -0.01026 0.00005 0.00028 -0.00095 -0.00067 -0.01094 D94 -0.00310 -0.00007 -0.00022 -0.00194 -0.00216 -0.00526 D95 3.13078 -0.00005 -0.00014 -0.00008 -0.00022 3.13056 D96 -0.02312 0.00011 0.00047 0.00215 0.00262 -0.02050 D97 3.12643 0.00008 0.00039 0.00023 0.00062 3.12706 D98 3.13087 0.00003 0.00011 0.00128 0.00140 3.13227 D99 -0.00276 0.00000 0.00004 -0.00063 -0.00060 -0.00336 Item Value Threshold Converged? Maximum Force 0.006534 0.002500 NO RMS Force 0.000805 0.001667 YES Maximum Displacement 0.342583 0.010000 NO RMS Displacement 0.071625 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885911 0.000000 3 O 1.680725 1.620432 0.000000 4 O 1.589509 4.063908 2.546101 0.000000 5 O 1.584367 3.174822 2.559129 2.460714 0.000000 6 O 3.505713 1.599501 2.549841 4.861521 4.114345 7 O 4.136661 1.602093 2.525132 4.954331 4.497478 8 O 6.288399 7.014556 5.777855 5.513704 7.647529 9 O 4.982809 6.337488 5.004031 4.457375 6.517121 10 O 4.201515 5.615242 4.104326 2.937568 5.189358 11 O 1.477280 3.503668 2.593702 2.613802 2.656771 12 O 3.255886 1.485348 2.584509 4.491299 2.781282 13 O 6.202754 8.305055 6.698156 4.726806 7.131319 14 O 9.624217 11.321322 9.882088 8.057086 10.049726 15 N 6.481940 7.896133 6.432264 5.068680 7.340001 16 N 7.747792 9.629680 8.096510 6.179372 8.391051 17 C 2.633274 5.024597 3.424274 1.448821 3.816186 18 C 5.545736 6.742718 5.306435 4.326683 6.594865 19 C 3.471709 5.120679 3.552870 2.458948 4.770132 20 C 5.870164 7.139218 5.703137 4.820479 7.160842 21 C 4.771310 6.416376 4.910233 3.824457 6.158670 22 C 6.668083 8.515758 6.958940 5.147957 7.486338 23 C 8.615043 10.241513 8.794413 7.065473 9.142198 24 C 7.380768 8.502275 7.159231 6.000694 8.080650 25 C 8.371646 9.622123 8.275568 6.914894 8.929732 26 H 2.159869 2.619355 2.542828 3.256170 0.991402 27 H 3.296628 2.172874 2.493115 4.555361 4.246017 28 H 4.545392 2.149487 3.021679 5.239634 4.631814 29 H 6.070243 6.784989 5.595177 5.478062 7.528529 30 H 5.695245 7.196752 5.870592 5.152760 7.222964 31 H 8.104215 10.198264 8.632937 6.526412 8.710971 32 H 2.696483 5.159030 3.664400 2.086511 4.026213 33 H 3.444181 5.969451 4.374218 2.034273 4.346647 34 H 5.975903 6.707822 5.431004 4.912324 6.983652 35 H 3.221680 4.320148 2.870175 2.686536 4.618159 36 H 6.797128 8.215080 6.752349 5.658788 8.065980 37 H 5.115881 7.126832 5.565578 4.032396 6.417767 38 H 7.425149 8.174570 6.958179 6.186608 8.134975 39 H 9.161060 10.210715 8.955109 7.749431 9.634856 6 7 8 9 10 6 O 0.000000 7 O 2.518443 0.000000 8 O 7.255956 6.745987 0.000000 9 O 6.237352 6.648071 2.633336 0.000000 10 O 6.411908 5.719279 3.205738 3.550054 0.000000 11 O 3.441324 4.860799 6.555084 4.730568 5.009799 12 O 2.608769 2.616080 8.278440 7.536131 6.461082 13 O 8.928109 8.638581 4.344493 4.291516 3.007832 14 O 12.359663 11.313285 7.492259 8.550962 6.067956 15 N 8.721368 7.813623 3.583240 4.791093 2.352067 16 N 10.506466 9.762866 5.644355 6.347867 4.172345 17 C 5.538327 5.778289 4.576099 3.260019 2.407251 18 C 7.442000 6.626265 2.385078 3.619603 1.415534 19 C 5.615312 5.471068 3.107800 2.415141 1.429411 20 C 7.520508 7.108266 1.415972 2.466799 2.395267 21 C 6.659884 6.709295 2.427607 1.427582 2.376129 22 C 9.291410 8.665111 4.394785 4.986685 2.964975 23 C 11.239929 10.206257 6.304593 7.415818 4.902278 24 C 9.465692 8.223875 4.409830 6.021147 3.317048 25 C 10.659249 9.382730 5.675390 7.190601 4.460122 26 H 3.655604 3.959653 8.083547 7.074203 5.771443 27 H 0.972894 3.027485 6.597896 5.391979 5.979197 28 H 3.339796 0.972616 7.229088 7.325500 5.950529 29 H 6.821289 6.621473 0.977145 1.970832 3.621533 30 H 6.998746 7.571858 3.174641 0.969356 4.299664 31 H 11.034642 10.457260 6.343170 6.741148 4.846782 32 H 5.368885 6.071292 4.916189 3.016842 3.349346 33 H 6.574968 6.714528 4.984791 3.831164 2.581579 34 H 7.447975 6.332040 2.331965 4.173227 2.067835 35 H 4.713189 4.561795 3.071984 2.444729 2.077186 36 H 8.573096 8.204321 2.079800 3.066745 3.235511 37 H 7.380462 7.572031 3.318205 2.090639 2.886451 38 H 9.150483 7.705396 4.218878 6.133464 3.450522 39 H 11.314996 9.848854 6.427027 8.129548 5.318897 11 12 13 14 15 11 O 0.000000 12 O 3.999865 0.000000 13 O 6.648709 9.036976 0.000000 14 O 10.510746 11.800720 4.570657 0.000000 15 N 7.250978 8.703233 2.306659 4.061148 0.000000 16 N 8.477858 10.229509 2.284841 2.287247 2.334624 17 C 3.039866 5.708347 3.642376 7.549818 4.359373 18 C 6.228423 7.702658 2.793471 5.526138 1.468924 19 C 3.927544 6.084052 3.369544 7.201040 3.474748 20 C 6.196672 8.252193 2.932802 6.425607 2.563211 21 C 4.875992 7.479340 2.950320 7.169813 3.465329 22 C 7.320394 9.228692 1.223307 3.591205 1.400317 23 C 9.489740 10.800544 3.620518 1.218432 2.845893 24 C 8.302310 9.246996 3.548675 3.576431 1.383090 25 C 9.334748 10.250568 4.070645 2.395933 2.408488 26 H 3.126330 1.882842 7.949191 10.754260 7.964630 27 H 2.973097 3.337752 8.348877 12.003486 8.271216 28 H 5.467013 2.670528 8.906811 11.226293 7.937883 29 H 6.130120 8.106032 4.752854 8.290268 4.364297 30 H 5.285655 8.369210 4.433706 8.793136 5.249908 31 H 8.747113 10.742650 2.473283 2.482098 3.241514 32 H 2.526116 5.881302 4.238543 8.428598 5.228075 33 H 3.894113 6.516509 2.943170 6.779747 4.038666 34 H 6.737222 7.723473 3.839951 5.921793 2.052985 35 H 3.632928 5.450640 4.426303 8.095360 4.224618 36 H 7.062265 9.303423 2.705854 6.035621 2.635527 37 H 5.142294 8.070195 2.343330 6.847997 3.593723 38 H 8.390844 8.976030 4.384565 4.508565 2.081872 39 H 10.197615 10.801331 5.152266 2.704762 3.389391 16 17 18 19 20 16 N 0.000000 17 C 5.454711 0.000000 18 C 3.691436 3.579367 0.000000 19 C 5.109985 1.516977 2.345920 0.000000 20 C 4.409039 3.727549 1.545547 2.413278 0.000000 21 C 4.962587 2.536885 2.435849 1.538444 1.549037 22 C 1.378476 4.286627 2.473014 3.793786 3.098055 23 C 1.415162 6.517535 4.310644 6.055312 5.251494 24 C 2.675816 5.517640 2.467372 4.617522 3.692535 25 C 2.386498 6.474486 3.730848 5.761374 4.868162 26 H 9.154757 4.611483 7.147609 5.387037 7.740217 27 H 10.055062 5.002143 6.950465 5.030876 6.864681 28 H 9.831161 6.191046 6.865500 5.911394 7.532101 29 H 6.326391 4.488031 3.097941 3.118306 1.921353 30 H 6.564528 3.851276 4.244120 3.208865 2.921662 31 H 1.014353 5.752655 4.491118 5.617130 5.031523 32 H 6.258020 1.093977 4.372529 2.151464 4.173136 33 H 4.693747 1.091362 3.624755 2.144994 3.885395 34 H 4.386661 4.367960 1.094351 3.024584 2.143539 35 H 6.079863 2.161294 2.896775 1.098825 2.882903 36 H 4.055176 4.463985 2.203891 3.335141 1.096863 37 H 4.570467 2.610807 2.967360 2.182759 2.182064 38 H 3.757663 5.820103 2.581097 4.756664 3.838505 39 H 3.377542 7.418357 4.592005 6.671490 5.767990 21 22 23 24 25 21 C 0.000000 22 C 3.593859 0.000000 23 C 6.037204 2.518829 0.000000 24 C 4.758622 2.419279 2.429748 0.000000 25 C 5.871245 2.847395 1.454881 1.349429 0.000000 26 H 6.808921 8.237294 9.829307 8.620621 9.505552 27 H 5.933072 8.791053 10.865506 9.113299 10.334913 28 H 7.232992 8.825544 10.162510 8.209169 9.294823 29 H 2.308651 5.018100 7.107348 5.303866 6.565949 30 H 1.963635 5.256818 7.709558 6.525887 7.617199 31 H 5.386864 2.028987 2.072638 3.690105 3.306661 32 H 2.730125 5.065397 7.411626 6.459721 7.432133 33 H 2.838359 3.658888 5.830600 5.216138 5.998210 34 H 3.232867 3.338340 4.713965 2.464235 3.813567 35 H 2.154644 4.763013 6.921317 5.221368 6.455563 36 H 2.215541 2.881263 4.934926 3.737749 4.727280 37 H 1.091110 3.287242 5.803938 4.969490 5.905379 38 H 5.006956 3.360412 3.432096 1.084594 2.131275 39 H 6.845565 3.929013 2.187241 2.125611 1.081667 26 27 28 29 30 26 H 0.000000 27 H 4.005369 0.000000 28 H 4.026721 3.927349 0.000000 29 H 7.951907 6.082307 7.217715 0.000000 30 H 7.828879 6.111813 8.269549 2.497577 0.000000 31 H 9.535662 10.557162 10.549864 6.941287 6.848522 32 H 4.809711 4.717780 6.609321 4.615690 3.460472 33 H 5.231030 6.070390 7.039644 5.023988 4.262755 34 H 7.409932 7.024713 6.515251 3.174164 4.871912 35 H 5.065634 4.120550 5.097444 2.922666 3.382270 36 H 8.701854 7.887595 8.616603 2.571820 3.203440 37 H 7.176768 6.646383 8.070630 3.239625 2.187841 38 H 8.565650 8.847563 7.655959 5.149491 6.733079 39 H 10.147407 11.049421 9.677901 7.356174 8.589071 31 32 33 34 35 31 H 0.000000 32 H 6.463003 0.000000 33 H 4.866865 1.792726 0.000000 34 H 5.284778 5.161528 4.558364 0.000000 35 H 6.652170 2.545328 3.056711 3.234141 0.000000 36 H 4.591182 4.853062 4.411939 2.820354 3.928520 37 H 4.805148 2.708389 2.536102 3.938914 3.032572 38 H 4.771478 6.762530 5.707621 2.103380 5.145238 39 H 4.220197 8.404771 6.982135 4.474989 7.282767 36 37 38 39 36 H 0.000000 37 H 2.396161 0.000000 38 H 4.062460 5.429971 0.000000 39 H 5.650048 6.945277 2.487798 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.769751 -0.586214 -1.273795 2 15 0 -4.488038 -0.543013 1.044417 3 8 0 -3.033784 -0.321467 0.364812 4 8 0 -1.200015 -0.830516 -1.326575 5 8 0 -3.329671 -2.051323 -1.497764 6 8 0 -5.295577 0.799848 0.723469 7 8 0 -4.178571 -0.435406 2.612649 8 8 0 1.589019 2.915258 1.604534 9 8 0 0.245827 3.326698 -0.622798 10 8 0 1.056992 0.011616 0.354507 11 8 0 -3.296786 0.543729 -2.066145 12 8 0 -5.139712 -1.801288 0.599082 13 8 0 3.331921 0.493438 -1.553265 14 8 0 6.624611 -2.348239 -0.148281 15 7 0 3.384479 -0.047311 0.688499 16 7 0 4.955991 -0.925246 -0.798126 17 6 0 -0.303085 0.270174 -1.614807 18 6 0 2.141554 0.684469 0.966659 19 6 0 0.214814 0.927280 -0.349418 20 6 0 2.097536 2.162848 0.518133 21 6 0 1.076907 2.166222 -0.647124 22 6 0 3.850703 -0.118855 -0.629986 23 6 0 5.651713 -1.687471 0.170206 24 6 0 3.986097 -0.785149 1.691788 25 6 0 5.068702 -1.566979 1.497707 26 1 0 -4.102303 -2.246168 -0.907888 27 1 0 -4.733339 1.502544 0.353833 28 1 0 -4.098807 -1.319249 3.010695 29 1 0 0.937217 3.528190 1.211748 30 1 0 0.623079 3.987838 -1.222986 31 1 0 5.311205 -0.976969 -1.746841 32 1 0 -0.819648 1.009399 -2.234077 33 1 0 0.530387 -0.168180 -2.166387 34 1 0 2.031203 0.670417 2.055341 35 1 0 -0.622054 1.233012 0.293698 36 1 0 3.086075 2.527870 0.213735 37 1 0 1.593673 2.064185 -1.602667 38 1 0 3.522727 -0.680741 2.666843 39 1 0 5.520453 -2.119865 2.310259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3475704 0.0854302 0.0821591 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2819.5202660883 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45282512 A.U. after 13 cycles Convg = 0.3433D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003864692 RMS 0.000543220 Step number 48 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.95D+00 RLast= 1.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00128 0.00310 0.00329 0.00377 Eigenvalues --- 0.00496 0.00563 0.01036 0.01153 0.01542 Eigenvalues --- 0.01888 0.02457 0.02600 0.02646 0.02666 Eigenvalues --- 0.02768 0.02825 0.02898 0.03117 0.03449 Eigenvalues --- 0.03660 0.04227 0.04549 0.04799 0.05202 Eigenvalues --- 0.05328 0.05454 0.05688 0.05796 0.06006 Eigenvalues --- 0.06180 0.06662 0.06768 0.07728 0.07987 Eigenvalues --- 0.08742 0.10905 0.12085 0.13471 0.14103 Eigenvalues --- 0.14855 0.15152 0.15227 0.15528 0.15756 Eigenvalues --- 0.15893 0.15992 0.16010 0.16051 0.16228 Eigenvalues --- 0.16358 0.16559 0.17363 0.17734 0.18689 Eigenvalues --- 0.18994 0.20012 0.20416 0.20782 0.21797 Eigenvalues --- 0.22270 0.22462 0.23102 0.23453 0.23767 Eigenvalues --- 0.24618 0.24838 0.25207 0.26288 0.26986 Eigenvalues --- 0.28225 0.28605 0.31120 0.33640 0.33806 Eigenvalues --- 0.34252 0.34311 0.34439 0.34849 0.36605 Eigenvalues --- 0.37834 0.38846 0.41499 0.44072 0.45802 Eigenvalues --- 0.48540 0.49293 0.50167 0.51131 0.51758 Eigenvalues --- 0.52217 0.53311 0.54906 0.57213 0.60963 Eigenvalues --- 0.61060 0.62217 0.64638 0.66210 0.74623 Eigenvalues --- 0.77097 0.78277 0.80112 0.88475 0.93929 Eigenvalues --- 0.94681 0.95405 0.98890 0.99921 1.02060 Eigenvalues --- 1.032711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.47079 -0.32278 -1.03571 0.88770 Cosine: 0.950 > 0.710 Length: 1.018 GDIIS step was calculated using 4 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.07328211 RMS(Int)= 0.00133937 Iteration 2 RMS(Cart)= 0.00221502 RMS(Int)= 0.00001355 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00001326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001326 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.17611 -0.00280 -0.00507 -0.00025 -0.00532 3.17079 R2 3.00374 0.00125 0.00363 0.00344 0.00706 3.01080 R3 2.99402 0.00159 0.00508 -0.00110 0.00398 2.99800 R4 2.79165 0.00019 -0.00022 0.00101 0.00079 2.79245 R5 3.06217 0.00025 0.00394 -0.00025 0.00370 3.06587 R6 3.02262 -0.00257 -0.00498 -0.00390 -0.00888 3.01374 R7 3.02752 -0.00063 -0.00218 -0.00389 -0.00607 3.02144 R8 2.80690 0.00005 -0.00074 0.00195 0.00121 2.80811 R9 2.73787 0.00060 -0.00044 -0.00001 -0.00045 2.73742 R10 1.87348 -0.00009 -0.00017 0.00268 0.00251 1.87599 R11 1.83850 -0.00020 -0.00004 0.00036 0.00032 1.83882 R12 1.83798 0.00000 -0.00011 0.00005 -0.00007 1.83791 R13 2.67580 -0.00038 0.00073 0.00004 0.00077 2.67657 R14 1.84654 -0.00007 -0.00020 -0.00044 -0.00065 1.84589 R15 2.69774 0.00024 0.00076 0.00086 0.00162 2.69936 R16 1.83182 0.00000 -0.00021 -0.00025 -0.00046 1.83135 R17 2.67497 0.00012 0.00136 0.00052 0.00189 2.67686 R18 2.70119 -0.00013 0.00061 0.00043 0.00103 2.70222 R19 2.31172 0.00008 -0.00007 0.00029 0.00022 2.31194 R20 2.30250 -0.00004 0.00009 -0.00000 0.00009 2.30259 R21 2.77586 0.00011 -0.00033 0.00053 0.00020 2.77606 R22 2.64621 -0.00021 -0.00129 -0.00096 -0.00226 2.64396 R23 2.61366 -0.00004 0.00060 0.00014 0.00073 2.61439 R24 2.60494 0.00013 0.00062 0.00054 0.00115 2.60610 R25 2.67427 -0.00030 -0.00087 -0.00063 -0.00150 2.67277 R26 1.91685 -0.00008 -0.00007 -0.00008 -0.00015 1.91670 R27 2.86667 0.00010 -0.00078 0.00168 0.00090 2.86757 R28 2.06732 0.00004 0.00008 0.00062 0.00069 2.06801 R29 2.06237 0.00023 0.00110 0.00037 0.00147 2.06385 R30 2.92066 0.00029 0.00007 -0.00055 -0.00046 2.92020 R31 2.06802 0.00001 -0.00008 0.00007 -0.00001 2.06801 R32 2.90724 -0.00013 -0.00125 -0.00023 -0.00150 2.90574 R33 2.07648 0.00014 -0.00004 0.00016 0.00012 2.07660 R34 2.92726 -0.00002 0.00009 -0.00070 -0.00061 2.92665 R35 2.07277 -0.00009 -0.00024 -0.00056 -0.00080 2.07197 R36 2.06190 -0.00024 -0.00071 -0.00065 -0.00136 2.06054 R37 2.74933 0.00004 0.00032 0.00045 0.00078 2.75010 R38 2.55005 -0.00008 -0.00014 -0.00018 -0.00031 2.54974 R39 2.04959 -0.00005 -0.00013 -0.00006 -0.00019 2.04939 R40 2.04405 -0.00004 -0.00002 -0.00004 -0.00006 2.04399 A1 1.78413 0.00079 -0.00325 0.00645 0.00319 1.78732 A2 1.80078 -0.00107 0.00133 0.00344 0.00476 1.80555 A3 1.92451 -0.00046 0.00143 -0.01156 -0.01013 1.91439 A4 1.77438 -0.00003 0.00152 -0.00249 -0.00096 1.77342 A5 2.03988 0.00068 0.00146 0.00319 0.00465 2.04453 A6 2.10065 0.00005 -0.00270 0.00231 -0.00039 2.10026 A7 1.82777 0.00038 0.00228 -0.00071 0.00158 1.82935 A8 1.80081 0.00052 -0.00105 0.00404 0.00299 1.80380 A9 1.96472 -0.00139 -0.00254 -0.00691 -0.00945 1.95528 A10 1.81064 -0.00047 -0.00367 0.00162 -0.00205 1.80858 A11 2.01478 0.00088 0.00042 0.00457 0.00499 2.01977 A12 2.02098 0.00013 0.00426 -0.00206 0.00221 2.02319 A13 2.12744 -0.00386 -0.00685 -0.00616 -0.01301 2.11443 A14 2.09580 0.00276 -0.00173 0.00749 0.00576 2.10156 A15 1.95309 -0.00048 -0.00633 0.00212 -0.00421 1.94888 A16 1.97236 0.00011 0.00447 0.00032 0.00478 1.97714 A17 1.93415 0.00042 0.00449 0.00229 0.00678 1.94093 A18 1.83844 0.00007 -0.00007 -0.00002 -0.00009 1.83835 A19 1.89369 -0.00007 -0.00098 -0.00054 -0.00153 1.89217 A20 1.93895 0.00001 -0.00153 -0.00003 -0.00164 1.93731 A21 2.07769 0.00009 -0.00005 0.00055 0.00053 2.07822 A22 2.09031 -0.00006 0.00001 -0.00017 -0.00014 2.09017 A23 2.10706 -0.00001 -0.00004 0.00016 0.00012 2.10717 A24 2.24697 -0.00000 -0.00027 -0.00014 -0.00042 2.24654 A25 2.00942 -0.00001 -0.00033 -0.00026 -0.00060 2.00883 A26 2.02679 0.00001 0.00060 0.00039 0.00098 2.02777 A27 1.95464 -0.00019 -0.00535 0.00493 -0.00042 1.95422 A28 1.91097 0.00018 0.00291 0.00155 0.00449 1.91546 A29 1.84231 0.00001 0.00786 -0.00567 0.00219 1.84450 A30 1.91845 0.00003 0.00059 0.00165 0.00225 1.92070 A31 1.91223 0.00004 -0.00280 -0.00161 -0.00444 1.90779 A32 1.92402 -0.00007 -0.00309 -0.00117 -0.00426 1.91976 A33 1.90669 0.00008 -0.00071 0.00051 -0.00021 1.90649 A34 1.88321 0.00004 -0.00052 0.00099 0.00045 1.88365 A35 1.92501 -0.00006 -0.00015 -0.00051 -0.00065 1.92435 A36 2.03272 -0.00006 0.00107 -0.00012 0.00096 2.03368 A37 1.84140 -0.00001 0.00055 -0.00028 0.00026 1.84166 A38 1.87351 -0.00000 -0.00023 -0.00069 -0.00092 1.87259 A39 1.91182 0.00007 -0.00084 -0.00183 -0.00264 1.90917 A40 1.85565 -0.00004 -0.00140 0.00021 -0.00124 1.85442 A41 1.91636 0.00001 0.00191 -0.00119 0.00073 1.91710 A42 1.95922 -0.00008 0.00192 0.00074 0.00269 1.96192 A43 1.92700 -0.00006 -0.00117 0.00095 -0.00024 1.92676 A44 1.89227 0.00010 -0.00038 0.00106 0.00069 1.89296 A45 1.87114 0.00029 -0.00101 0.00146 0.00045 1.87159 A46 1.91705 -0.00002 -0.00010 -0.00027 -0.00037 1.91668 A47 1.93880 -0.00014 -0.00035 -0.00024 -0.00060 1.93820 A48 1.81229 -0.00026 -0.00050 -0.00099 -0.00151 1.81078 A49 1.95324 0.00000 0.00096 -0.00009 0.00088 1.95412 A50 1.96527 0.00014 0.00091 0.00016 0.00108 1.96635 A51 1.90194 -0.00009 -0.00040 -0.00141 -0.00178 1.90015 A52 1.95253 -0.00010 0.00064 -0.00151 -0.00085 1.95167 A53 1.94621 0.00011 -0.00030 0.00058 0.00026 1.94648 A54 1.79455 0.00024 -0.00092 0.00151 0.00052 1.79507 A55 1.93859 -0.00007 0.00077 0.00048 0.00126 1.93984 A56 1.92466 -0.00007 0.00019 0.00039 0.00060 1.92525 A57 2.14583 0.00018 0.00053 0.00108 0.00161 2.14745 A58 2.14216 -0.00020 -0.00095 -0.00126 -0.00220 2.13996 A59 1.99511 0.00002 0.00041 0.00016 0.00056 1.99567 A60 2.10109 0.00005 0.00044 0.00041 0.00085 2.10194 A61 2.21855 -0.00005 -0.00044 -0.00039 -0.00083 2.21772 A62 1.96355 0.00001 -0.00000 -0.00002 -0.00002 1.96353 A63 2.15763 0.00001 -0.00035 -0.00013 -0.00049 2.15714 A64 1.99868 -0.00004 -0.00010 -0.00010 -0.00019 1.99849 A65 2.12683 0.00003 0.00045 0.00024 0.00070 2.12753 A66 2.09521 -0.00002 0.00018 0.00000 0.00018 2.09539 A67 2.06660 -0.00001 -0.00026 -0.00022 -0.00048 2.06612 A68 2.12136 0.00003 0.00009 0.00022 0.00031 2.12167 D1 -2.75114 0.00122 -0.00648 0.01011 0.00365 -2.74749 D2 -0.91402 0.00112 -0.00540 0.01039 0.00498 -0.90904 D3 1.35099 0.00018 -0.00696 0.00848 0.00152 1.35251 D4 -1.64823 -0.00090 -0.04720 0.07316 0.02597 -1.62226 D5 2.77735 0.00003 -0.04812 0.06843 0.02030 2.79765 D6 0.45443 -0.00053 -0.04696 0.06511 0.01816 0.47258 D7 0.57808 -0.00033 0.02639 -0.07049 -0.04411 0.53397 D8 2.42265 0.00020 0.02374 -0.06341 -0.03967 2.38299 D9 -1.57439 0.00117 0.02513 -0.05952 -0.03439 -1.60878 D10 -1.42617 0.00018 -0.03013 0.06093 0.03081 -1.39536 D11 2.96704 0.00038 -0.02652 0.05797 0.03145 2.99849 D12 0.77592 0.00068 -0.02957 0.06180 0.03222 0.80814 D13 -0.17859 0.00066 -0.01667 0.09100 0.07432 -0.10427 D14 1.70419 0.00118 -0.01838 0.09574 0.07738 1.78157 D15 -2.34915 0.00158 -0.01541 0.09745 0.08202 -2.26713 D16 -1.72663 0.00068 0.05125 -0.03169 0.01957 -1.70707 D17 2.65370 0.00025 0.05035 -0.03284 0.01753 2.67123 D18 0.42771 -0.00061 0.04986 -0.03868 0.01116 0.43887 D19 1.63962 0.00015 0.11585 -0.08836 0.02747 1.66710 D20 -0.49298 0.00011 0.11661 -0.09485 0.02174 -0.47124 D21 -2.56378 0.00010 0.11431 -0.09112 0.02323 -2.54055 D22 -2.36547 -0.00003 -0.00789 -0.00576 -0.01363 -2.37911 D23 -0.40715 -0.00020 -0.00904 -0.00629 -0.01534 -0.42249 D24 1.77870 -0.00014 -0.00819 -0.00645 -0.01465 1.76405 D25 -2.63461 0.00012 0.00751 0.01910 0.02659 -2.60802 D26 1.67623 -0.00006 0.00851 0.01892 0.02746 1.70369 D27 -0.48841 0.00003 0.00801 0.01911 0.02711 -0.46130 D28 -2.32913 0.00007 -0.00862 0.00568 -0.00293 -2.33206 D29 -0.10376 0.00009 -0.00812 0.00655 -0.00155 -0.10531 D30 1.93768 0.00008 -0.00878 0.00601 -0.00276 1.93492 D31 2.50654 -0.00015 0.01221 -0.00661 0.00560 2.51213 D32 0.38576 -0.00008 0.01120 -0.00660 0.00458 0.39034 D33 -1.65778 -0.00018 0.01144 -0.00736 0.00408 -1.65371 D34 1.15103 0.00010 0.00788 0.00502 0.01289 1.16392 D35 -0.98720 0.00001 0.00837 0.00338 0.01176 -0.97545 D36 -3.06287 0.00006 0.00764 0.00452 0.01216 -3.05070 D37 -1.85495 -0.00001 0.00811 0.00050 0.00860 -1.84635 D38 2.29000 -0.00009 0.00861 -0.00115 0.00747 2.29747 D39 0.21433 -0.00005 0.00788 -0.00001 0.00788 0.22221 D40 0.10904 -0.00004 -0.00334 -0.00293 -0.00626 0.10277 D41 -3.04632 -0.00011 -0.00397 -0.00431 -0.00829 -3.05461 D42 3.11368 0.00007 -0.00357 0.00161 -0.00195 3.11173 D43 -0.04168 -0.00001 -0.00421 0.00023 -0.00398 -0.04565 D44 3.04998 0.00008 0.00061 0.00300 0.00360 3.05358 D45 -0.10205 0.00012 0.00172 0.00462 0.00633 -0.09572 D46 0.04631 -0.00003 0.00085 -0.00164 -0.00079 0.04553 D47 -3.10571 0.00001 0.00196 -0.00001 0.00194 -3.10377 D48 -3.13873 -0.00004 0.00425 -0.00038 0.00386 -3.13486 D49 0.01660 0.00002 0.00487 0.00098 0.00584 0.02244 D50 -0.00109 -0.00010 -0.00010 -0.00203 -0.00213 -0.00323 D51 -3.12895 -0.00003 0.00052 -0.00067 -0.00015 -3.12911 D52 -3.13519 -0.00010 -0.00277 -0.00160 -0.00438 -3.13957 D53 0.00649 -0.00000 -0.00180 -0.00078 -0.00258 0.00391 D54 0.01039 -0.00005 0.00161 0.00006 0.00168 0.01207 D55 -3.13111 0.00005 0.00258 0.00089 0.00348 -3.12763 D56 1.16476 -0.00007 0.02666 -0.00429 0.02240 1.18716 D57 -3.06126 -0.00012 0.02557 -0.00476 0.02080 -3.04046 D58 -0.94768 -0.00008 0.02558 -0.00223 0.02335 -0.92433 D59 -2.99010 0.00006 0.02723 0.00219 0.02943 -2.96067 D60 -0.93293 0.00000 0.02614 0.00172 0.02783 -0.90510 D61 1.18065 0.00004 0.02615 0.00425 0.03038 1.21103 D62 -0.87333 0.00001 0.02195 0.00076 0.02274 -0.85059 D63 1.18383 -0.00004 0.02087 0.00029 0.02114 1.20498 D64 -2.98577 -0.00000 0.02087 0.00282 0.02369 -2.96208 D65 1.81331 -0.00008 0.00108 -0.00399 -0.00291 1.81040 D66 -0.21552 -0.00006 0.00186 -0.00385 -0.00198 -0.21750 D67 -2.33986 -0.00006 0.00056 -0.00337 -0.00281 -2.34268 D68 -2.31943 0.00003 0.00047 -0.00261 -0.00214 -2.32157 D69 1.93493 0.00005 0.00126 -0.00247 -0.00121 1.93372 D70 -0.18942 0.00005 -0.00005 -0.00199 -0.00204 -0.19145 D71 -0.26126 -0.00003 0.00166 -0.00354 -0.00188 -0.26314 D72 -2.29008 -0.00000 0.00244 -0.00340 -0.00095 -2.29104 D73 1.86876 -0.00001 0.00114 -0.00292 -0.00178 1.86698 D74 -2.57137 -0.00002 -0.00959 0.00491 -0.00468 -2.57605 D75 -0.49737 -0.00006 -0.00951 0.00332 -0.00619 -0.50356 D76 1.56106 -0.00004 -0.00945 0.00483 -0.00462 1.55644 D77 1.62160 -0.00003 -0.00878 0.00658 -0.00219 1.61941 D78 -2.58758 -0.00007 -0.00870 0.00500 -0.00370 -2.59128 D79 -0.52915 -0.00005 -0.00864 0.00651 -0.00213 -0.53128 D80 -0.51182 0.00002 -0.00829 0.00417 -0.00413 -0.51595 D81 1.56218 -0.00002 -0.00821 0.00259 -0.00564 1.55654 D82 -2.66257 0.00000 -0.00815 0.00410 -0.00407 -2.66664 D83 0.46432 -0.00016 0.00543 -0.00225 0.00318 0.46750 D84 -1.57396 -0.00014 0.00612 -0.00076 0.00536 -1.56860 D85 2.64099 -0.00015 0.00565 -0.00231 0.00334 2.64434 D86 2.46062 0.00003 0.00397 -0.00119 0.00276 2.46338 D87 0.42233 0.00005 0.00466 0.00030 0.00495 0.42728 D88 -1.64589 0.00004 0.00418 -0.00125 0.00293 -1.64296 D89 -1.70626 -0.00006 0.00530 -0.00185 0.00345 -1.70281 D90 2.53864 -0.00004 0.00599 -0.00035 0.00564 2.54428 D91 0.47042 -0.00005 0.00552 -0.00191 0.00362 0.47403 D92 3.13644 0.00008 -0.00097 0.00025 -0.00072 3.13572 D93 -0.01094 0.00007 0.00060 0.00061 0.00121 -0.00973 D94 -0.00526 -0.00003 -0.00202 -0.00064 -0.00266 -0.00792 D95 3.13056 -0.00004 -0.00045 -0.00028 -0.00074 3.12982 D96 -0.02050 0.00005 0.00249 0.00184 0.00433 -0.01618 D97 3.12706 0.00006 0.00087 0.00147 0.00234 3.12940 D98 3.13227 0.00001 0.00131 0.00010 0.00141 3.13368 D99 -0.00336 0.00002 -0.00031 -0.00027 -0.00058 -0.00393 Item Value Threshold Converged? Maximum Force 0.003865 0.002500 NO RMS Force 0.000543 0.001667 YES Maximum Displacement 0.410104 0.010000 NO RMS Displacement 0.073597 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874654 0.000000 3 O 1.677909 1.622388 0.000000 4 O 1.593247 4.063879 2.549998 0.000000 5 O 1.586471 3.163092 2.563319 2.464279 0.000000 6 O 3.473477 1.594801 2.549241 4.849755 4.069697 7 O 4.132926 1.598878 2.527150 4.971886 4.506338 8 O 6.304345 7.025094 5.774866 5.506953 7.642957 9 O 4.979646 6.288195 4.949567 4.446305 6.512817 10 O 4.239159 5.683768 4.165019 2.947730 5.203331 11 O 1.477698 3.480874 2.582531 2.621102 2.658681 12 O 3.242631 1.485987 2.578531 4.472243 2.757760 13 O 6.244202 8.359175 6.747311 4.769324 7.178439 14 O 9.675731 11.439363 9.980922 8.097709 10.098964 15 N 6.520903 7.978722 6.500765 5.088758 7.362649 16 N 7.798196 9.724118 8.178692 6.223719 8.442486 17 C 2.640710 5.018988 3.417114 1.448582 3.825077 18 C 5.580776 6.808831 5.359293 4.337030 6.608218 19 C 3.494021 5.136781 3.562160 2.458805 4.777465 20 C 5.891486 7.161075 5.714477 4.824652 7.168430 21 C 4.781972 6.407794 4.894986 3.824171 6.164606 22 C 6.711539 8.591352 7.024930 5.184402 7.527109 23 C 8.664229 10.352977 8.887898 7.101876 9.185217 24 C 7.420196 8.606021 7.242542 6.015310 8.096905 25 C 8.414552 9.736883 8.368347 6.936356 8.954206 26 H 2.159896 2.596527 2.532364 3.247468 0.992730 27 H 3.226569 2.171862 2.490514 4.523343 4.160239 28 H 4.547289 2.151133 3.018264 5.253741 4.655646 29 H 6.088042 6.779214 5.578466 5.475552 7.530071 30 H 5.670279 7.125214 5.797583 5.128923 7.203593 31 H 8.155001 10.286502 8.711130 6.577158 8.771389 32 H 2.704924 5.137113 3.639624 2.089792 4.048564 33 H 3.446843 5.969708 4.375633 2.036277 4.353033 34 H 6.013458 6.788659 5.492843 4.917522 6.991454 35 H 3.245809 4.328173 2.866154 2.676485 4.617953 36 H 6.817888 8.234586 6.762872 5.668500 8.078506 37 H 5.122660 7.113799 5.549530 4.038209 6.429534 38 H 7.458115 8.278986 7.038027 6.187987 8.135695 39 H 9.202471 10.335414 9.053402 7.765904 9.653118 6 7 8 9 10 6 O 0.000000 7 O 2.510192 0.000000 8 O 7.340509 6.732641 0.000000 9 O 6.230228 6.552823 2.632940 0.000000 10 O 6.510405 5.814660 3.205672 3.550218 0.000000 11 O 3.388250 4.829935 6.613573 4.767959 5.065640 12 O 2.609361 2.615661 8.256071 7.491300 6.478429 13 O 8.978689 8.717646 4.339408 4.287579 3.018867 14 O 12.472741 11.504236 7.491320 8.548478 6.072618 15 N 8.828975 7.939049 3.585123 4.790630 2.352791 16 N 10.596540 9.909780 5.640633 6.344356 4.180637 17 C 5.532509 5.776462 4.574169 3.259775 2.405840 18 C 7.549740 6.716634 2.385591 3.619303 1.416536 19 C 5.664357 5.482400 3.104077 2.413629 1.429956 20 C 7.589504 7.124561 1.416379 2.466514 2.396245 21 C 6.683626 6.683797 2.427347 1.428438 2.374808 22 C 9.371456 8.780110 4.390978 4.983203 2.971650 23 C 11.353580 10.384719 6.304059 7.413416 4.906260 24 C 9.600227 8.388438 4.415441 6.022230 3.313921 25 C 10.793625 9.568790 5.679503 7.190516 4.458523 26 H 3.613808 3.947720 8.055790 7.050474 5.769849 27 H 0.973063 3.057046 6.747751 5.417313 6.104239 28 H 3.337936 0.972581 7.158237 7.203899 6.007706 29 H 6.890641 6.571748 0.976803 1.973191 3.628794 30 H 6.955676 7.458170 3.192652 0.969111 4.297761 31 H 11.107161 10.595514 6.336726 6.735267 4.856063 32 H 5.339198 6.036623 4.913193 3.013461 3.347900 33 H 6.565053 6.731687 4.986030 3.842326 2.566268 34 H 7.587704 6.441686 2.331787 4.173199 2.068240 35 H 4.782804 4.543193 3.064061 2.444099 2.078228 36 H 8.630927 8.220940 2.079412 3.065349 3.237429 37 H 7.379167 7.550096 3.318414 2.091015 2.883225 38 H 9.301812 7.873162 4.228673 6.136005 3.442037 39 H 11.464335 10.054509 6.433701 8.130628 5.315334 11 12 13 14 15 11 O 0.000000 12 O 3.995650 0.000000 13 O 6.682415 9.066681 0.000000 14 O 10.546957 11.867810 4.569805 0.000000 15 N 7.298322 8.732803 2.306693 4.061123 0.000000 16 N 8.515451 10.283183 2.284120 2.287134 2.334551 17 C 3.060769 5.691000 3.664850 7.560856 4.362592 18 C 6.284965 7.717647 2.794465 5.526648 1.469030 19 C 3.979788 6.073567 3.381450 7.206552 3.476042 20 C 6.246377 8.242796 2.927324 6.423619 2.563857 21 C 4.914538 7.457100 2.948280 7.167450 3.463591 22 C 7.359065 9.265570 1.223425 3.591462 1.399121 23 C 9.528994 10.859438 3.619221 1.218478 2.845752 24 C 8.351502 9.284431 3.548873 3.576463 1.383476 25 C 9.378995 10.300049 4.069955 2.395859 2.408370 26 H 3.138982 1.851175 7.983673 10.796279 7.972430 27 H 2.857399 3.318656 8.399359 12.119301 8.404567 28 H 5.447418 2.678755 8.972986 11.407920 8.029850 29 H 6.194683 8.081235 4.747110 8.287998 4.367052 30 H 5.289424 8.307717 4.423719 8.791578 5.254193 31 H 8.777656 10.798912 2.471175 2.483088 3.240868 32 H 2.550001 5.868982 4.236218 8.421911 5.220800 33 H 3.899420 6.499702 2.971733 6.781815 4.033078 34 H 6.803862 7.741622 3.840084 5.922453 2.053267 35 H 3.707958 5.431748 4.436057 8.099741 4.224376 36 H 7.104291 9.295442 2.695913 6.032888 2.637529 37 H 5.162415 8.049681 2.338747 6.843589 3.590133 38 H 8.443172 9.004350 4.384633 4.508704 2.082004 39 H 10.242497 10.853338 5.151528 2.703920 3.389510 16 17 18 19 20 16 N 0.000000 17 C 5.471065 0.000000 18 C 3.692089 3.580250 0.000000 19 C 5.118396 1.517454 2.345877 0.000000 20 C 4.404816 3.730054 1.545305 2.412908 0.000000 21 C 4.959988 2.538909 2.433963 1.537649 1.548715 22 C 1.379086 4.300474 2.472467 3.800585 3.093587 23 C 1.414371 6.526672 4.311031 6.059830 5.249670 24 C 2.676008 5.515743 2.467698 4.615973 3.695826 25 C 2.386172 6.474822 3.730952 5.761083 4.869939 26 H 9.196211 4.608338 7.143279 5.377292 7.727926 27 H 10.147543 4.984716 7.096386 5.103572 6.975914 28 H 9.965962 6.179600 6.910886 5.891048 7.505766 29 H 6.321727 4.492933 3.102260 3.122509 1.921405 30 H 6.559453 3.837101 4.249416 3.201182 2.932607 31 H 1.014272 5.772869 4.491018 5.626710 5.024959 32 H 6.253883 1.094343 4.368559 2.153785 4.167842 33 H 4.705563 1.092141 3.618140 2.142757 3.890796 34 H 4.386914 4.366541 1.094344 3.023030 2.142629 35 H 6.086817 2.161587 2.895252 1.098889 2.880013 36 H 4.048156 4.469777 2.203984 3.336194 1.096441 37 H 4.565723 2.615274 2.963904 2.182415 2.181676 38 H 3.757731 5.811063 2.580847 4.750587 3.844466 39 H 3.376913 7.415284 4.592379 6.669525 5.771475 21 22 23 24 25 21 C 0.000000 22 C 3.590862 0.000000 23 C 6.034584 2.518407 0.000000 24 C 4.757529 2.418652 2.430091 0.000000 25 C 5.869405 2.846617 1.455293 1.349263 0.000000 26 H 6.797065 8.265462 9.863078 8.622649 9.518446 27 H 5.981849 8.879662 10.987547 9.278522 10.491366 28 H 7.179007 8.921817 10.325708 8.336745 9.453573 29 H 2.311952 5.014130 7.105926 5.310167 6.569961 30 H 1.963194 5.252533 7.708940 6.534362 7.623171 31 H 5.382885 2.029095 2.072475 3.690194 3.306708 32 H 2.723396 5.060023 7.404423 6.450957 7.422460 33 H 2.847793 3.669768 5.830307 5.201790 5.985796 34 H 3.231101 3.337254 4.714693 2.465549 3.814616 35 H 2.154507 4.767956 6.924640 5.218264 6.453895 36 H 2.215696 2.874905 4.932607 3.743887 4.731358 37 H 1.090391 3.282389 5.799115 4.966493 5.901485 38 H 5.006156 3.359417 3.432594 1.084492 2.131447 39 H 6.844221 3.928195 2.187280 2.125618 1.081635 26 27 28 29 30 26 H 0.000000 27 H 3.928758 0.000000 28 H 4.028298 3.953388 0.000000 29 H 7.930509 6.217934 7.116074 0.000000 30 H 7.792190 6.089931 8.136294 2.515221 0.000000 31 H 9.587716 10.622462 10.683702 6.933088 6.837893 32 H 4.823763 4.661800 6.573071 4.620150 3.433054 33 H 5.227610 6.043419 7.051171 5.033491 4.264120 34 H 7.398402 7.216637 6.565728 3.179076 4.880839 35 H 5.045478 4.237148 5.034587 2.925917 3.377253 36 H 8.694866 7.981454 8.595937 2.565794 3.215588 37 H 7.173292 6.651824 8.031384 3.240815 2.181874 38 H 8.550140 9.041386 7.774682 5.160509 6.746010 39 H 10.154391 11.224320 9.854282 7.362806 8.597838 31 32 33 34 35 31 H 0.000000 32 H 6.459042 0.000000 33 H 4.886404 1.790997 0.000000 34 H 5.284273 5.160171 4.547959 0.000000 35 H 6.660478 2.559363 3.054003 3.230427 0.000000 36 H 4.580598 4.845662 4.424194 2.819120 3.926188 37 H 4.799001 2.694772 2.553414 3.935774 3.033086 38 H 4.771411 6.752130 5.685173 2.105119 5.137258 39 H 4.220003 8.393927 6.964696 4.476776 7.279401 36 37 38 39 36 H 0.000000 37 H 2.397740 0.000000 38 H 4.072705 5.427351 0.000000 39 H 5.656707 6.941769 2.488495 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.778808 -0.716368 -1.207250 2 15 0 -4.539831 -0.424745 1.046056 3 8 0 -3.068853 -0.261248 0.381498 4 8 0 -1.203454 -0.954409 -1.212962 5 8 0 -3.326699 -2.203868 -1.270878 6 8 0 -5.368990 0.829725 0.514841 7 8 0 -4.288279 -0.084366 2.587898 8 8 0 1.586138 2.992882 1.425901 9 8 0 0.221455 3.238295 -0.812354 10 8 0 1.087568 0.006113 0.373772 11 8 0 -3.308258 0.313892 -2.124768 12 8 0 -5.134099 -1.757112 0.763565 13 8 0 3.351371 0.410817 -1.581981 14 8 0 6.695256 -2.289161 -0.029025 15 7 0 3.419392 0.001808 0.687142 16 7 0 5.003144 -0.930961 -0.752232 17 6 0 -0.301557 0.115508 -1.587460 18 6 0 2.168752 0.733468 0.929262 19 6 0 0.224609 0.864254 -0.377008 20 6 0 2.098582 2.178596 0.386446 21 6 0 1.068604 2.089084 -0.766660 22 6 0 3.882381 -0.137372 -0.625797 23 6 0 5.712606 -1.626715 0.254264 24 6 0 4.035600 -0.668327 1.728877 25 6 0 5.129161 -1.443508 1.574833 26 1 0 -4.083390 -2.342832 -0.643486 27 1 0 -4.829693 1.459415 0.005429 28 1 0 -4.182074 -0.895183 3.114406 29 1 0 0.931622 3.577572 0.997075 30 1 0 0.571455 3.850350 -1.477234 31 1 0 5.355341 -1.030471 -1.698172 32 1 0 -0.810524 0.808051 -2.264898 33 1 0 0.531136 -0.367344 -2.103453 34 1 0 2.068316 0.789545 2.017544 35 1 0 -0.607766 1.202337 0.255770 36 1 0 3.078336 2.538598 0.050792 37 1 0 1.577912 1.929440 -1.717487 38 1 0 3.572217 -0.517077 2.697650 39 1 0 5.591234 -1.944061 2.414993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3558467 0.0842233 0.0810227 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2816.6085480060 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45311102 A.U. after 12 cycles Convg = 0.9845D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001697594 RMS 0.000316397 Step number 49 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 2.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00058 0.00113 0.00261 0.00320 0.00398 Eigenvalues --- 0.00515 0.00546 0.00863 0.01156 0.01507 Eigenvalues --- 0.01734 0.02453 0.02599 0.02648 0.02665 Eigenvalues --- 0.02767 0.02825 0.02898 0.03058 0.03449 Eigenvalues --- 0.03661 0.04134 0.04242 0.04621 0.05196 Eigenvalues --- 0.05332 0.05451 0.05671 0.05851 0.06023 Eigenvalues --- 0.06166 0.06613 0.06671 0.07719 0.08016 Eigenvalues --- 0.08742 0.10917 0.12138 0.13657 0.14146 Eigenvalues --- 0.14761 0.15200 0.15349 0.15599 0.15815 Eigenvalues --- 0.15902 0.15992 0.16009 0.16059 0.16246 Eigenvalues --- 0.16484 0.16867 0.17360 0.17697 0.18581 Eigenvalues --- 0.18977 0.20066 0.20493 0.21609 0.21994 Eigenvalues --- 0.22283 0.22541 0.23147 0.23652 0.23750 Eigenvalues --- 0.24455 0.24664 0.25049 0.25801 0.26864 Eigenvalues --- 0.28248 0.28596 0.31122 0.33642 0.33803 Eigenvalues --- 0.34253 0.34314 0.34691 0.34853 0.36646 Eigenvalues --- 0.37886 0.38822 0.41645 0.43950 0.45945 Eigenvalues --- 0.48541 0.49300 0.50169 0.51156 0.51825 Eigenvalues --- 0.52223 0.53334 0.54922 0.57375 0.61021 Eigenvalues --- 0.61351 0.62290 0.65997 0.66842 0.75131 Eigenvalues --- 0.77097 0.78331 0.81547 0.93913 0.94466 Eigenvalues --- 0.95131 0.96167 0.98185 0.99907 1.02120 Eigenvalues --- 1.122711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.52031 0.49843 -1.03689 0.01814 Cosine: 0.960 > 0.500 Length: 0.752 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.16753245 RMS(Int)= 0.01093539 Iteration 2 RMS(Cart)= 0.01848646 RMS(Int)= 0.00035368 Iteration 3 RMS(Cart)= 0.00040804 RMS(Int)= 0.00001905 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001904 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.17079 -0.00110 -0.00721 -0.00110 -0.00831 3.16248 R2 3.01080 -0.00170 0.00691 0.00602 0.01292 3.02372 R3 2.99800 -0.00047 0.00668 0.00097 0.00765 3.00564 R4 2.79245 0.00061 0.00073 0.00211 0.00285 2.79529 R5 3.06587 0.00052 0.00655 0.00250 0.00905 3.07492 R6 3.01374 -0.00002 -0.00962 -0.00702 -0.01665 2.99709 R7 3.02144 0.00058 -0.00664 -0.00624 -0.01288 3.00856 R8 2.80811 0.00005 0.00033 0.00284 0.00317 2.81128 R9 2.73742 -0.00004 -0.00046 -0.00122 -0.00167 2.73575 R10 1.87599 -0.00015 0.00077 0.00479 0.00556 1.88155 R11 1.83882 0.00010 0.00039 0.00112 0.00151 1.84033 R12 1.83791 -0.00007 -0.00018 0.00001 -0.00017 1.83775 R13 2.67657 -0.00060 0.00093 0.00045 0.00138 2.67795 R14 1.84589 0.00015 -0.00064 -0.00033 -0.00097 1.84492 R15 2.69936 0.00005 0.00188 0.00200 0.00387 2.70323 R16 1.83135 0.00014 -0.00049 -0.00025 -0.00074 1.83061 R17 2.67686 -0.00032 0.00228 0.00122 0.00351 2.68037 R18 2.70222 -0.00017 0.00125 0.00095 0.00220 2.70442 R19 2.31194 0.00003 0.00007 0.00069 0.00076 2.31270 R20 2.30259 -0.00004 0.00011 0.00008 0.00019 2.30278 R21 2.77606 -0.00010 -0.00000 0.00055 0.00055 2.77661 R22 2.64396 0.00034 -0.00263 -0.00238 -0.00502 2.63893 R23 2.61439 -0.00013 0.00112 0.00057 0.00169 2.61608 R24 2.60610 -0.00009 0.00125 0.00085 0.00210 2.60820 R25 2.67277 -0.00002 -0.00174 -0.00085 -0.00259 2.67018 R26 1.91670 -0.00002 -0.00013 -0.00002 -0.00015 1.91654 R27 2.86757 -0.00009 0.00056 0.00127 0.00182 2.86940 R28 2.06801 -0.00008 0.00056 0.00057 0.00113 2.06914 R29 2.06385 -0.00018 0.00141 0.00046 0.00187 2.06572 R30 2.92020 0.00034 -0.00004 -0.00066 -0.00069 2.91952 R31 2.06801 0.00004 -0.00017 -0.00005 -0.00022 2.06779 R32 2.90574 0.00009 -0.00157 -0.00142 -0.00300 2.90274 R33 2.07660 0.00001 0.00006 -0.00007 -0.00001 2.07659 R34 2.92665 -0.00009 0.00016 -0.00049 -0.00034 2.92631 R35 2.07197 0.00014 -0.00067 -0.00060 -0.00127 2.07071 R36 2.06054 0.00024 -0.00157 -0.00069 -0.00226 2.05828 R37 2.75010 -0.00005 0.00082 0.00072 0.00154 2.75165 R38 2.54974 -0.00003 -0.00030 -0.00021 -0.00051 2.54923 R39 2.04939 0.00000 -0.00025 0.00002 -0.00023 2.04916 R40 2.04399 -0.00002 -0.00003 0.00010 0.00007 2.04406 A1 1.78732 0.00035 0.00593 0.00955 0.01549 1.80281 A2 1.80555 -0.00014 0.00402 0.00532 0.00934 1.81488 A3 1.91439 0.00003 -0.00940 -0.01504 -0.02444 1.88994 A4 1.77342 0.00001 -0.00417 -0.00061 -0.00484 1.76859 A5 2.04453 -0.00006 0.00640 0.00187 0.00834 2.05286 A6 2.10026 -0.00012 -0.00141 0.00139 -0.00003 2.10023 A7 1.82935 -0.00053 0.00036 -0.00031 0.00006 1.82941 A8 1.80380 0.00034 0.00258 0.00400 0.00658 1.81038 A9 1.95528 0.00021 -0.00936 -0.01085 -0.02018 1.93510 A10 1.80858 -0.00020 -0.00248 0.00057 -0.00194 1.80664 A11 2.01977 0.00074 0.00601 0.00841 0.01439 2.03416 A12 2.02319 -0.00062 0.00284 -0.00147 0.00133 2.02452 A13 2.11443 -0.00007 -0.02462 -0.01556 -0.04018 2.07425 A14 2.10156 0.00119 0.00243 0.00308 0.00551 2.10707 A15 1.94888 0.00046 -0.01032 0.00499 -0.00533 1.94356 A16 1.97714 -0.00043 0.00680 0.00124 0.00804 1.98518 A17 1.94093 -0.00015 0.00606 0.00375 0.00981 1.95075 A18 1.83835 0.00002 -0.00072 -0.00008 -0.00080 1.83754 A19 1.89217 0.00027 -0.00168 -0.00007 -0.00175 1.89042 A20 1.93731 0.00015 -0.00209 -0.00013 -0.00226 1.93505 A21 2.07822 0.00007 -0.00017 0.00095 0.00078 2.07901 A22 2.09017 -0.00004 0.00040 -0.00072 -0.00031 2.08986 A23 2.10717 -0.00002 -0.00006 0.00021 0.00013 2.10730 A24 2.24654 0.00003 -0.00061 -0.00029 -0.00095 2.24560 A25 2.00883 -0.00000 -0.00056 -0.00057 -0.00115 2.00768 A26 2.02777 -0.00003 0.00115 0.00082 0.00195 2.02972 A27 1.95422 -0.00024 -0.00113 0.00438 0.00322 1.95744 A28 1.91546 -0.00013 0.00683 -0.00031 0.00646 1.92192 A29 1.84450 -0.00013 0.00292 -0.00324 -0.00032 1.84418 A30 1.92070 0.00010 0.00313 0.00131 0.00438 1.92508 A31 1.90779 0.00038 -0.00651 -0.00108 -0.00760 1.90019 A32 1.91976 0.00001 -0.00546 -0.00131 -0.00677 1.91298 A33 1.90649 0.00009 -0.00055 -0.00123 -0.00179 1.90470 A34 1.88365 -0.00009 -0.00039 0.00003 -0.00037 1.88328 A35 1.92435 0.00004 -0.00105 0.00049 -0.00055 1.92380 A36 2.03368 -0.00011 0.00134 0.00076 0.00211 2.03580 A37 1.84166 -0.00003 0.00115 -0.00003 0.00112 1.84277 A38 1.87259 0.00011 -0.00059 0.00002 -0.00057 1.87202 A39 1.90917 0.00027 -0.00383 -0.00221 -0.00603 1.90315 A40 1.85442 0.00003 -0.00178 0.00053 -0.00127 1.85315 A41 1.91710 -0.00014 0.00201 -0.00012 0.00190 1.91900 A42 1.96192 -0.00034 0.00473 0.00005 0.00480 1.96672 A43 1.92676 0.00004 -0.00132 0.00251 0.00118 1.92794 A44 1.89296 0.00013 0.00023 -0.00084 -0.00062 1.89234 A45 1.87159 0.00005 -0.00059 -0.00028 -0.00087 1.87071 A46 1.91668 -0.00001 -0.00022 -0.00049 -0.00072 1.91596 A47 1.93820 0.00001 -0.00111 0.00015 -0.00096 1.93724 A48 1.81078 0.00000 -0.00080 -0.00058 -0.00141 1.80938 A49 1.95412 -0.00004 0.00111 0.00069 0.00181 1.95593 A50 1.96635 -0.00001 0.00156 0.00043 0.00200 1.96835 A51 1.90015 0.00023 -0.00189 -0.00087 -0.00274 1.89741 A52 1.95167 -0.00009 0.00083 -0.00108 -0.00024 1.95144 A53 1.94648 -0.00003 -0.00034 -0.00054 -0.00088 1.94560 A54 1.79507 -0.00006 -0.00071 0.00060 -0.00016 1.79491 A55 1.93984 -0.00004 0.00099 0.00242 0.00341 1.94326 A56 1.92525 -0.00001 0.00109 -0.00041 0.00069 1.92594 A57 2.14745 -0.00009 0.00154 0.00070 0.00226 2.14970 A58 2.13996 0.00017 -0.00248 -0.00118 -0.00365 2.13630 A59 1.99567 -0.00008 0.00091 0.00049 0.00137 1.99704 A60 2.10194 -0.00004 0.00093 0.00065 0.00158 2.10352 A61 2.21772 -0.00000 -0.00090 -0.00046 -0.00135 2.21636 A62 1.96353 0.00004 -0.00004 -0.00019 -0.00024 1.96329 A63 2.15714 0.00004 -0.00072 -0.00037 -0.00111 2.15603 A64 1.99849 -0.00003 -0.00026 -0.00018 -0.00044 1.99805 A65 2.12753 -0.00001 0.00100 0.00056 0.00157 2.12910 A66 2.09539 -0.00001 0.00039 0.00009 0.00047 2.09586 A67 2.06612 0.00001 -0.00070 -0.00025 -0.00095 2.06517 A68 2.12167 -0.00000 0.00033 0.00016 0.00048 2.12216 D1 -2.74749 0.00028 -0.02600 -0.00793 -0.03407 -2.78156 D2 -0.90904 0.00035 -0.02749 -0.00408 -0.03153 -0.94056 D3 1.35251 0.00013 -0.03226 -0.00798 -0.04015 1.31236 D4 -1.62226 -0.00065 0.06160 0.10017 0.16173 -1.46053 D5 2.79765 -0.00059 0.05686 0.09202 0.14888 2.94653 D6 0.47258 -0.00040 0.05760 0.08926 0.14689 0.61948 D7 0.53397 0.00037 -0.00223 -0.10643 -0.10866 0.42531 D8 2.38299 0.00070 0.00396 -0.09494 -0.09099 2.29200 D9 -1.60878 0.00054 0.00783 -0.09181 -0.08398 -1.69276 D10 -1.39536 0.00043 0.01801 0.11917 0.13717 -1.25819 D11 2.99849 0.00070 0.01967 0.11724 0.13691 3.13539 D12 0.80814 0.00111 0.01990 0.12266 0.14257 0.95071 D13 -0.10427 0.00141 0.06861 0.15627 0.22486 0.12059 D14 1.78157 0.00153 0.07065 0.16073 0.23135 2.01293 D15 -2.26713 0.00107 0.07646 0.16502 0.24153 -2.02560 D16 -1.70707 -0.00019 0.01069 -0.00134 0.00935 -1.69772 D17 2.67123 0.00034 0.01025 -0.00255 0.00771 2.67894 D18 0.43887 -0.00004 0.00247 -0.01298 -0.01051 0.42836 D19 1.66710 -0.00008 0.02221 -0.08498 -0.06274 1.60435 D20 -0.47124 0.00005 0.01422 -0.08943 -0.07523 -0.54647 D21 -2.54055 0.00017 0.01554 -0.08590 -0.07037 -2.61092 D22 -2.37911 -0.00008 -0.01018 -0.01014 -0.02031 -2.39942 D23 -0.42249 -0.00006 -0.01153 -0.01121 -0.02274 -0.44524 D24 1.76405 -0.00007 -0.01047 -0.01090 -0.02138 1.74267 D25 -2.60802 -0.00012 0.02217 0.01079 0.03293 -2.57508 D26 1.70369 -0.00013 0.02367 0.01114 0.03483 1.73852 D27 -0.46130 -0.00002 0.02188 0.01288 0.03477 -0.42653 D28 -2.33206 0.00014 -0.00991 0.00871 -0.00120 -2.33326 D29 -0.10531 0.00000 -0.00888 0.00886 -0.00001 -0.10532 D30 1.93492 0.00010 -0.01039 0.00917 -0.00121 1.93371 D31 2.51213 -0.00026 0.01490 -0.00753 0.00738 2.51952 D32 0.39034 -0.00002 0.01243 -0.00667 0.00574 0.39608 D33 -1.65371 -0.00013 0.01210 -0.00590 0.00620 -1.64751 D34 1.16392 -0.00009 0.01509 0.00781 0.02289 1.18681 D35 -0.97545 0.00004 0.01508 0.00821 0.02330 -0.95214 D36 -3.05070 -0.00002 0.01420 0.00775 0.02196 -3.02875 D37 -1.84635 -0.00013 0.01362 0.00400 0.01761 -1.82874 D38 2.29747 -0.00000 0.01361 0.00440 0.01802 2.31549 D39 0.22221 -0.00006 0.01274 0.00394 0.01667 0.23888 D40 0.10277 -0.00005 -0.00612 -0.00716 -0.01328 0.08949 D41 -3.05461 -0.00000 -0.00844 -0.00634 -0.01478 -3.06939 D42 3.11173 -0.00001 -0.00460 -0.00338 -0.00797 3.10376 D43 -0.04565 0.00004 -0.00692 -0.00256 -0.00948 -0.05513 D44 3.05358 0.00005 0.00214 0.00374 0.00588 3.05946 D45 -0.09572 0.00004 0.00479 0.00536 0.01014 -0.08557 D46 0.04553 0.00000 0.00065 -0.00019 0.00046 0.04599 D47 -3.10377 -0.00001 0.00331 0.00142 0.00472 -3.09905 D48 -3.13486 0.00001 0.00642 0.00402 0.01045 -3.12442 D49 0.02244 -0.00003 0.00869 0.00319 0.01188 0.03432 D50 -0.00323 -0.00001 -0.00082 -0.00051 -0.00131 -0.00454 D51 -3.12911 -0.00005 0.00145 -0.00135 0.00012 -3.12899 D52 -3.13957 -0.00002 -0.00405 -0.00388 -0.00793 3.13568 D53 0.00391 -0.00002 -0.00357 -0.00091 -0.00447 -0.00056 D54 0.01207 0.00000 0.00325 0.00071 0.00397 0.01604 D55 -3.12763 0.00000 0.00374 0.00367 0.00743 -3.12020 D56 1.18716 -0.00003 0.03745 -0.00082 0.03664 1.22380 D57 -3.04046 -0.00002 0.03568 -0.00157 0.03407 -3.00639 D58 -0.92433 -0.00005 0.03828 -0.00084 0.03743 -0.88690 D59 -2.96067 -0.00028 0.04759 0.00272 0.05033 -2.91034 D60 -0.90510 -0.00028 0.04581 0.00197 0.04776 -0.85734 D61 1.21103 -0.00031 0.04841 0.00270 0.05112 1.26214 D62 -0.85059 0.00003 0.03864 0.00124 0.03990 -0.81069 D63 1.20498 0.00003 0.03686 0.00049 0.03733 1.24231 D64 -2.96208 0.00000 0.03946 0.00122 0.04069 -2.92139 D65 1.81040 0.00002 0.00100 -0.00811 -0.00710 1.80329 D66 -0.21750 0.00001 0.00188 -0.00716 -0.00527 -0.22277 D67 -2.34268 0.00005 -0.00009 -0.00769 -0.00777 -2.35044 D68 -2.32157 -0.00001 0.00091 -0.00917 -0.00827 -2.32984 D69 1.93372 -0.00002 0.00179 -0.00822 -0.00643 1.92729 D70 -0.19145 0.00001 -0.00018 -0.00875 -0.00893 -0.20038 D71 -0.26314 -0.00003 0.00277 -0.00872 -0.00595 -0.26909 D72 -2.29104 -0.00004 0.00365 -0.00777 -0.00411 -2.29514 D73 1.86698 -0.00001 0.00168 -0.00830 -0.00661 1.86036 D74 -2.57605 0.00009 -0.01059 0.00280 -0.00779 -2.58384 D75 -0.50356 0.00006 -0.01085 0.00149 -0.00937 -0.51292 D76 1.55644 -0.00001 -0.00953 0.00247 -0.00706 1.54938 D77 1.61941 -0.00006 -0.00748 0.00513 -0.00234 1.61707 D78 -2.59128 -0.00009 -0.00774 0.00382 -0.00391 -2.59519 D79 -0.53128 -0.00016 -0.00641 0.00480 -0.00161 -0.53289 D80 -0.51595 0.00001 -0.00906 0.00251 -0.00656 -0.52251 D81 1.55654 -0.00002 -0.00933 0.00120 -0.00813 1.54841 D82 -2.66664 -0.00008 -0.00800 0.00218 -0.00583 -2.67247 D83 0.46750 0.00007 0.00446 0.00311 0.00757 0.47506 D84 -1.56860 -0.00012 0.00669 0.00428 0.01097 -1.55764 D85 2.64434 -0.00004 0.00543 0.00133 0.00677 2.65110 D86 2.46338 0.00012 0.00327 0.00228 0.00554 2.46893 D87 0.42728 -0.00007 0.00550 0.00344 0.00894 0.43623 D88 -1.64296 0.00001 0.00425 0.00049 0.00474 -1.63822 D89 -1.70281 0.00007 0.00494 0.00298 0.00792 -1.69489 D90 2.54428 -0.00012 0.00718 0.00414 0.01131 2.55559 D91 0.47403 -0.00004 0.00592 0.00119 0.00711 0.48115 D92 3.13572 0.00006 -0.00297 0.00113 -0.00183 3.13389 D93 -0.00973 0.00000 -0.00009 0.00231 0.00221 -0.00751 D94 -0.00792 0.00006 -0.00349 -0.00207 -0.00556 -0.01348 D95 3.12982 0.00000 -0.00062 -0.00090 -0.00152 3.12830 D96 -0.01618 -0.00006 0.00492 0.00268 0.00759 -0.00858 D97 3.12940 0.00000 0.00195 0.00146 0.00342 3.13282 D98 3.13368 -0.00004 0.00208 0.00095 0.00303 3.13670 D99 -0.00393 0.00002 -0.00088 -0.00026 -0.00115 -0.00508 Item Value Threshold Converged? Maximum Force 0.001698 0.002500 YES RMS Force 0.000316 0.001667 YES Maximum Displacement 0.856214 0.010000 NO RMS Displacement 0.175312 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.841808 0.000000 3 O 1.673511 1.627176 0.000000 4 O 1.600085 4.074259 2.567560 0.000000 5 O 1.590519 3.146885 2.572335 2.467835 0.000000 6 O 3.344210 1.585992 2.546179 4.779845 3.927061 7 O 4.121185 1.592060 2.532163 5.041633 4.552375 8 O 6.240499 6.763809 5.553785 5.496370 7.518693 9 O 4.922897 5.998355 4.697875 4.430338 6.450729 10 O 4.235515 5.631280 4.108580 2.966716 5.148534 11 O 1.479204 3.394523 2.557746 2.634942 2.663501 12 O 3.240648 1.487665 2.566285 4.465530 2.758064 13 O 6.293892 8.308525 6.693969 4.831022 7.264833 14 O 9.732691 11.502458 10.013769 8.154829 10.171744 15 N 6.529170 7.931679 6.448348 5.118941 7.339873 16 N 7.856951 9.742617 8.180002 6.288729 8.525910 17 C 2.650130 4.948747 3.343422 1.447697 3.850117 18 C 5.568156 6.709567 5.264283 4.356160 6.544731 19 C 3.471683 5.002980 3.427235 2.461550 4.726840 20 C 5.860030 6.966755 5.540986 4.832480 7.105287 21 C 4.753115 6.205782 4.708690 3.824963 6.130954 22 C 6.751633 8.564157 6.989518 5.238219 7.579635 23 C 8.709729 10.391852 8.902843 7.153195 9.233410 24 C 7.418802 8.588072 7.212844 6.034480 8.041859 25 C 8.428964 9.756219 8.366822 6.964012 8.931488 26 H 2.162080 2.575497 2.512306 3.222465 0.995673 27 H 2.975472 2.169683 2.493448 4.374428 3.862907 28 H 4.578992 2.151470 3.024229 5.361511 4.766591 29 H 6.027834 6.487073 5.337307 5.470014 7.418545 30 H 5.599424 6.814764 5.532352 5.096253 7.147073 31 H 8.228740 10.312772 8.718645 6.651053 8.896553 32 H 2.740783 5.056952 3.561885 2.094078 4.123259 33 H 3.471667 5.928253 4.327163 2.036002 4.412456 34 H 5.988437 6.686053 5.399332 4.930704 6.885131 35 H 3.196097 4.142572 2.679759 2.666173 4.509180 36 H 6.797204 8.040498 6.592967 5.685440 8.042858 37 H 5.115667 6.941028 5.390045 4.048496 6.448837 38 H 7.430279 8.241458 6.992588 6.186724 8.022829 39 H 9.208344 10.368448 9.061231 7.785017 9.606514 6 7 8 9 10 6 O 0.000000 7 O 2.496004 0.000000 8 O 7.253958 6.354244 0.000000 9 O 6.030352 6.098011 2.634985 0.000000 10 O 6.513629 5.809251 3.202351 3.551728 0.000000 11 O 3.169928 4.709756 6.666480 4.822272 5.133193 12 O 2.614892 2.612290 7.924948 7.239043 6.331076 13 O 8.907140 8.657140 4.328462 4.275504 3.035213 14 O 12.509225 11.672571 7.492259 8.542846 6.079000 15 N 8.831623 7.940639 3.589225 4.790805 2.353035 16 N 10.592044 9.983934 5.634718 6.335696 4.193582 17 C 5.426186 5.700265 4.569402 3.260905 2.402432 18 C 7.541763 6.631882 2.385100 3.621424 1.418392 19 C 5.588799 5.323008 3.095603 2.411590 1.431120 20 C 7.502024 6.856383 1.417111 2.467834 2.397088 21 C 6.545888 6.389585 2.427171 1.430489 2.373298 22 C 9.343101 8.782273 4.383860 4.974878 2.981730 23 C 11.384316 10.518545 6.305561 7.408513 4.911408 24 C 9.645496 8.466740 4.428658 6.026804 3.306298 25 C 10.847205 9.704210 5.690420 7.191911 4.453317 26 H 3.518645 3.965956 7.814002 6.905581 5.627157 27 H 0.973863 3.145596 6.894397 5.378038 6.186149 28 H 3.329285 0.972494 6.662618 6.711124 5.958818 29 H 6.775025 6.113270 0.976291 1.979038 3.635839 30 H 6.705601 6.971136 3.218756 0.968719 4.296012 31 H 11.082706 10.664557 6.325243 6.720519 4.870590 32 H 5.205591 5.898726 4.909637 3.011800 3.344159 33 H 6.462976 6.699908 4.985796 3.863298 2.538194 34 H 7.621246 6.369121 2.330958 4.177730 2.069374 35 H 4.723911 4.307487 3.047336 2.441489 2.080585 36 H 8.525078 7.943916 2.078864 3.063974 3.241131 37 H 7.220381 7.291721 3.319074 2.091278 2.879749 38 H 9.366836 7.947047 4.249986 6.144878 3.424901 39 H 11.542277 10.231187 6.450107 8.135023 5.306647 11 12 13 14 15 11 O 0.000000 12 O 3.998557 0.000000 13 O 6.769887 9.017678 0.000000 14 O 10.621315 11.862153 4.568695 0.000000 15 N 7.366809 8.593073 2.306061 4.061189 0.000000 16 N 8.599362 10.260712 2.283183 2.287029 2.334279 17 C 3.124806 5.635930 3.693464 7.569203 4.362781 18 C 6.354135 7.520438 2.794960 5.527678 1.469321 19 C 4.048560 5.905861 3.395279 7.212025 3.476565 20 C 6.312355 8.001585 2.915531 6.420832 2.565464 21 C 4.980904 7.259515 2.939231 7.160787 3.460037 22 C 7.439367 9.197613 1.223828 3.591943 1.396464 23 C 9.601726 10.820223 3.617158 1.218579 2.845606 24 C 8.409503 9.130750 3.548852 3.576753 1.384370 25 C 9.437751 10.193359 4.068487 2.395894 2.408209 26 H 3.173156 1.845255 7.993716 10.793564 7.853295 27 H 2.458833 3.254770 8.346992 12.161411 8.490739 28 H 5.379208 2.681709 8.919886 11.593433 7.990412 29 H 6.255939 7.752640 4.733583 8.285380 4.371451 30 H 5.315749 8.058209 4.402803 8.785307 5.259417 31 H 8.864824 10.815495 2.467760 2.485186 3.239478 32 H 2.649428 5.856434 4.220588 8.397421 5.202741 33 H 3.963392 6.477214 3.012482 6.772833 4.016257 34 H 6.870305 7.496022 3.839114 5.924404 2.054277 35 H 3.776627 5.194290 4.446241 8.105393 4.223899 36 H 7.173086 9.070070 2.679999 6.030503 2.642501 37 H 5.230395 7.910128 2.325123 6.831493 3.582567 38 H 8.488434 8.791196 4.384144 4.509367 2.082410 39 H 10.293878 10.734452 5.150042 2.702593 3.389883 16 17 18 19 20 16 N 0.000000 17 C 5.489644 0.000000 18 C 3.693044 3.580829 0.000000 19 C 5.128590 1.518419 2.346537 0.000000 20 C 4.396955 3.733206 1.544942 2.411379 0.000000 21 C 4.952180 2.542455 2.432194 1.536061 1.548537 22 C 1.380199 4.316213 2.471019 3.808187 3.084832 23 C 1.413000 6.532547 4.311830 6.063924 5.247271 24 C 2.676403 5.505738 2.468496 4.611607 3.703735 25 C 2.385532 6.466447 3.731264 5.757750 4.874917 26 H 9.201603 4.584902 6.976952 5.247704 7.560918 27 H 10.156680 4.850443 7.213378 5.112854 7.046708 28 H 10.050456 6.123305 6.756614 5.698687 7.165600 29 H 6.312851 4.498296 3.107255 3.124914 1.921125 30 H 6.546959 3.820920 4.257723 3.191067 2.948070 31 H 1.014192 5.796890 4.490421 5.637862 5.012206 32 H 6.235081 1.094940 4.361377 2.158253 4.159277 33 H 4.715627 1.093132 3.604415 2.138775 3.898483 34 H 4.387456 4.364830 1.094227 3.022793 2.141796 35 H 6.095820 2.163282 2.894083 1.098884 2.873632 36 H 4.037423 4.479166 2.204439 3.337714 1.095771 37 H 4.552881 2.623717 2.959397 2.182550 2.181124 38 H 3.757950 5.790137 2.580606 4.739502 3.857667 39 H 3.375819 7.400980 4.593323 6.663690 5.780031 21 22 23 24 25 21 C 0.000000 22 C 3.582581 0.000000 23 C 6.027890 2.517597 0.000000 24 C 4.756029 2.417203 2.430906 0.000000 25 C 5.865529 2.844842 1.456109 1.348995 0.000000 26 H 6.678852 8.234500 9.829546 8.466504 9.402171 27 H 5.956779 8.887821 11.042911 9.414658 10.607113 28 H 6.850150 8.918501 10.462335 8.364582 9.562193 29 H 2.316517 5.005487 7.104606 5.323274 6.579436 30 H 1.963550 5.241969 7.704673 6.547510 7.631225 31 H 5.371337 2.029308 2.072387 3.690450 3.306880 32 H 2.713226 5.041389 7.380419 6.429292 7.396261 33 H 2.864598 3.680158 5.817875 5.167047 5.952139 34 H 3.230699 3.334959 4.716730 2.469095 3.817613 35 H 2.152656 4.773296 6.928802 5.213836 6.450956 36 H 2.216439 2.865137 4.931035 3.757657 4.741653 37 H 1.089196 3.270250 5.786892 4.960289 5.892288 38 H 5.006383 3.357260 3.433826 1.084371 2.132016 39 H 6.841786 3.926434 2.187444 2.125690 1.081671 26 27 28 29 30 26 H 0.000000 27 H 3.700347 0.000000 28 H 4.093035 4.025447 0.000000 29 H 7.707689 6.351196 6.551501 0.000000 30 H 7.659923 5.976912 7.624412 2.541374 0.000000 31 H 9.643400 10.585152 10.781193 6.917146 6.814845 32 H 4.867225 4.477502 6.466277 4.628424 3.398941 33 H 5.238704 5.888116 7.052094 5.046841 4.275516 34 H 7.177199 7.414656 6.385221 3.186074 4.895442 35 H 4.849639 4.330674 4.734446 2.923987 3.368812 36 H 8.555353 8.021905 8.256631 2.556526 3.231724 37 H 7.118496 6.551927 7.765389 3.242785 2.174428 38 H 8.326289 9.230051 7.767121 5.182673 6.767517 39 H 10.011763 11.370690 9.998667 7.377965 8.611064 31 32 33 34 35 31 H 0.000000 32 H 6.438470 0.000000 33 H 4.909541 1.788036 0.000000 34 H 5.283216 5.159636 4.528208 0.000000 35 H 6.670317 2.584908 3.049369 3.228229 0.000000 36 H 4.563063 4.833758 4.444893 2.816609 3.920846 37 H 4.782318 2.672236 2.585627 3.932344 3.033171 38 H 4.771423 6.729794 5.637122 2.109835 5.125981 39 H 4.219862 8.365807 6.921719 4.481412 7.274350 36 37 38 39 36 H 0.000000 37 H 2.400847 0.000000 38 H 4.093557 5.422933 0.000000 39 H 5.671862 6.933593 2.490072 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.779731 -1.013797 -1.035566 2 15 0 -4.496965 -0.151921 1.058270 3 8 0 -3.015347 -0.162186 0.385660 4 8 0 -1.197576 -1.250915 -1.064425 5 8 0 -3.308788 -2.475705 -0.699896 6 8 0 -5.368408 0.769383 0.105821 7 8 0 -4.311677 0.735749 2.366844 8 8 0 1.441725 3.085492 1.042648 9 8 0 0.081848 2.988087 -1.212212 10 8 0 1.090960 -0.026197 0.372263 11 8 0 -3.377469 -0.239462 -2.145143 12 8 0 -4.990125 -1.538569 1.275402 13 8 0 3.353668 0.267582 -1.629326 14 8 0 6.813078 -2.072910 0.222040 15 7 0 3.420761 0.114367 0.670661 16 7 0 5.066700 -0.881982 -0.651090 17 6 0 -0.305719 -0.229670 -1.571847 18 6 0 2.138607 0.814636 0.827534 19 6 0 0.189741 0.694823 -0.473927 20 6 0 2.000545 2.176110 0.110474 21 6 0 0.981329 1.892454 -1.020325 22 6 0 3.902158 -0.142063 -0.614878 23 6 0 5.796208 -1.433200 0.426197 24 6 0 4.056597 -0.411417 1.782302 25 6 0 5.186107 -1.146061 1.716772 26 1 0 -3.972059 -2.459714 0.042519 27 1 0 -4.906021 1.041517 -0.706922 28 1 0 -4.172341 0.187453 3.157857 29 1 0 0.775289 3.592017 0.540214 30 1 0 0.390489 3.506088 -1.970389 31 1 0 5.430825 -1.063895 -1.580018 32 1 0 -0.802656 0.347224 -2.358702 33 1 0 0.547822 -0.766467 -1.994048 34 1 0 2.034829 1.000974 1.900773 35 1 0 -0.654528 1.076878 0.116659 36 1 0 2.962015 2.541977 -0.266927 37 1 0 1.500685 1.636637 -1.942917 38 1 0 3.573920 -0.182885 2.726048 39 1 0 5.661402 -1.535190 2.607100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3715251 0.0844567 0.0813520 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2826.4649970919 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45376713 A.U. after 15 cycles Convg = 0.3683D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007174659 RMS 0.000982962 Step number 50 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 6.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00101 0.00213 0.00319 0.00451 Eigenvalues --- 0.00520 0.00552 0.00737 0.01160 0.01489 Eigenvalues --- 0.01722 0.02452 0.02601 0.02648 0.02665 Eigenvalues --- 0.02770 0.02826 0.02898 0.03026 0.03452 Eigenvalues --- 0.03677 0.03986 0.04218 0.04603 0.05189 Eigenvalues --- 0.05362 0.05456 0.05677 0.05911 0.06025 Eigenvalues --- 0.06195 0.06634 0.06715 0.07758 0.08046 Eigenvalues --- 0.08752 0.10906 0.12150 0.13681 0.14166 Eigenvalues --- 0.14793 0.15207 0.15362 0.15763 0.15879 Eigenvalues --- 0.15979 0.15999 0.16055 0.16182 0.16285 Eigenvalues --- 0.16509 0.17000 0.17346 0.17919 0.18558 Eigenvalues --- 0.18962 0.20098 0.20434 0.21632 0.22150 Eigenvalues --- 0.22339 0.22575 0.23287 0.23746 0.24197 Eigenvalues --- 0.24665 0.25029 0.25681 0.26754 0.27429 Eigenvalues --- 0.28248 0.28705 0.31129 0.33646 0.33823 Eigenvalues --- 0.34253 0.34314 0.34803 0.35016 0.36697 Eigenvalues --- 0.38018 0.38949 0.42051 0.43942 0.45972 Eigenvalues --- 0.48541 0.49304 0.50213 0.51156 0.51828 Eigenvalues --- 0.52339 0.53359 0.54996 0.57666 0.61027 Eigenvalues --- 0.61305 0.62314 0.65943 0.67100 0.75624 Eigenvalues --- 0.77599 0.78916 0.82070 0.93938 0.94544 Eigenvalues --- 0.95320 0.97916 0.99494 1.00402 1.03171 Eigenvalues --- 1.381061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.592 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.23459 2.48936 -1.72395 Cosine: 0.851 > 0.840 Length: 0.517 GDIIS step was calculated using 3 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.15932667 RMS(Int)= 0.01142868 Iteration 2 RMS(Cart)= 0.02084233 RMS(Int)= 0.00044013 Iteration 3 RMS(Cart)= 0.00052497 RMS(Int)= 0.00002894 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002893 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.16248 -0.00100 -0.00281 -0.00722 -0.01003 3.15244 R2 3.02372 -0.00717 0.00228 0.00899 0.01127 3.03500 R3 3.00564 -0.00389 0.00100 0.00897 0.00997 3.01562 R4 2.79529 0.00255 -0.00081 0.00461 0.00380 2.79909 R5 3.07492 0.00120 -0.00055 0.01203 0.01148 3.08639 R6 2.99709 0.00400 -0.00257 -0.01604 -0.01862 2.97848 R7 3.00856 0.00316 -0.00061 -0.01208 -0.01269 2.99587 R8 2.81128 -0.00019 -0.00034 0.00346 0.00312 2.81440 R9 2.73575 0.00026 0.00050 -0.00149 -0.00098 2.73477 R10 1.88155 -0.00159 0.00007 0.00520 0.00526 1.88681 R11 1.84033 0.00278 -0.00061 0.00309 0.00248 1.84282 R12 1.83775 -0.00027 0.00001 -0.00024 -0.00022 1.83752 R13 2.67795 -0.00098 0.00027 -0.00025 0.00002 2.67797 R14 1.84492 0.00068 -0.00037 -0.00023 -0.00061 1.84431 R15 2.70323 -0.00085 -0.00018 0.00488 0.00471 2.70794 R16 1.83061 0.00038 -0.00023 -0.00036 -0.00059 1.83002 R17 2.68037 -0.00107 0.00058 0.00073 0.00131 2.68168 R18 2.70442 -0.00001 0.00009 0.00291 0.00299 2.70741 R19 2.31270 -0.00029 -0.00020 0.00151 0.00131 2.31402 R20 2.30278 -0.00014 0.00000 0.00020 0.00020 2.30298 R21 2.77661 -0.00021 -0.00008 0.00281 0.00274 2.77935 R22 2.63893 0.00177 -0.00005 -0.00572 -0.00577 2.63316 R23 2.61608 -0.00031 -0.00004 0.00163 0.00159 2.61767 R24 2.60820 -0.00050 0.00038 0.00167 0.00204 2.61024 R25 2.67018 0.00048 -0.00060 -0.00196 -0.00256 2.66763 R26 1.91654 0.00003 -0.00015 0.00008 -0.00007 1.91647 R27 2.86940 0.00003 0.00016 0.00168 0.00184 2.87123 R28 2.06914 -0.00021 0.00033 0.00063 0.00096 2.07010 R29 2.06572 -0.00083 0.00111 0.00033 0.00144 2.06716 R30 2.91952 0.00039 -0.00026 -0.00037 -0.00062 2.91889 R31 2.06779 0.00010 0.00015 -0.00059 -0.00045 2.06734 R32 2.90274 0.00047 -0.00029 -0.00224 -0.00254 2.90019 R33 2.07659 -0.00047 0.00021 -0.00061 -0.00039 2.07620 R34 2.92631 -0.00051 -0.00079 0.00146 0.00068 2.92699 R35 2.07071 0.00050 -0.00041 -0.00049 -0.00090 2.06981 R36 2.05828 0.00077 -0.00061 -0.00183 -0.00245 2.05584 R37 2.75165 -0.00035 0.00016 0.00140 0.00156 2.75321 R38 2.54923 -0.00006 -0.00015 -0.00025 -0.00041 2.54882 R39 2.04916 0.00005 -0.00016 0.00004 -0.00012 2.04905 R40 2.04406 -0.00003 -0.00016 0.00033 0.00017 2.04423 A1 1.80281 0.00004 -0.00636 0.02383 0.01747 1.82028 A2 1.81488 0.00034 0.00106 0.00752 0.00855 1.82343 A3 1.88994 0.00118 0.00125 -0.02594 -0.02469 1.86525 A4 1.76859 0.00128 0.00205 -0.00731 -0.00535 1.76324 A5 2.05286 -0.00100 0.00163 0.00841 0.01012 2.06298 A6 2.10023 -0.00156 -0.00065 -0.00132 -0.00199 2.09824 A7 1.82941 -0.00238 0.00268 -0.00468 -0.00197 1.82744 A8 1.81038 0.00048 0.00011 0.00786 0.00799 1.81837 A9 1.93510 0.00170 -0.00084 -0.02039 -0.02118 1.91392 A10 1.80664 -0.00014 -0.00206 -0.00244 -0.00453 1.80212 A11 2.03416 0.00112 -0.00242 0.02090 0.01845 2.05261 A12 2.02452 -0.00106 0.00280 -0.00178 0.00097 2.02549 A13 2.07425 0.00241 0.00832 -0.05988 -0.05156 2.02269 A14 2.10707 -0.00023 0.00571 0.00403 0.00974 2.11681 A15 1.94356 0.00125 -0.00318 -0.00468 -0.00786 1.93569 A16 1.98518 -0.00256 0.00209 0.00458 0.00667 1.99185 A17 1.95075 -0.00123 0.00418 0.00585 0.01003 1.96078 A18 1.83754 0.00037 0.00046 -0.00064 -0.00018 1.83736 A19 1.89042 0.00061 -0.00129 0.00031 -0.00098 1.88943 A20 1.93505 0.00034 -0.00109 0.00293 0.00168 1.93672 A21 2.07901 0.00098 0.00031 0.00134 0.00162 2.08062 A22 2.08986 -0.00078 0.00000 -0.00033 -0.00036 2.08950 A23 2.10730 -0.00020 0.00010 -0.00008 -0.00002 2.10728 A24 2.24560 0.00020 -0.00000 -0.00098 -0.00103 2.24456 A25 2.00768 -0.00001 -0.00015 -0.00095 -0.00113 2.00655 A26 2.02972 -0.00019 0.00021 0.00176 0.00193 2.03164 A27 1.95744 0.00066 -0.00318 0.00313 -0.00009 1.95735 A28 1.92192 -0.00074 0.00280 0.00247 0.00522 1.92714 A29 1.84418 -0.00068 0.00402 -0.00388 0.00013 1.84431 A30 1.92508 -0.00012 0.00051 0.00390 0.00436 1.92944 A31 1.90019 0.00067 -0.00184 -0.00332 -0.00517 1.89503 A32 1.91298 0.00021 -0.00216 -0.00286 -0.00503 1.90795 A33 1.90470 0.00035 0.00101 -0.00056 0.00047 1.90517 A34 1.88328 -0.00035 0.00105 -0.00128 -0.00030 1.88299 A35 1.92380 0.00015 -0.00070 -0.00096 -0.00164 1.92216 A36 2.03580 0.00003 0.00004 0.00043 0.00051 2.03631 A37 1.84277 -0.00038 -0.00041 0.00020 -0.00022 1.84255 A38 1.87202 0.00023 -0.00115 0.00217 0.00103 1.87305 A39 1.90315 0.00083 0.00006 -0.00560 -0.00551 1.89764 A40 1.85315 0.00010 -0.00116 0.00395 0.00273 1.85588 A41 1.91900 -0.00048 -0.00019 0.00066 0.00048 1.91947 A42 1.96672 -0.00095 0.00097 0.00238 0.00339 1.97011 A43 1.92794 0.00013 -0.00131 0.00058 -0.00077 1.92716 A44 1.89234 0.00036 0.00166 -0.00183 -0.00018 1.89216 A45 1.87071 -0.00027 0.00144 -0.00196 -0.00051 1.87020 A46 1.91596 -0.00024 -0.00009 0.00048 0.00040 1.91636 A47 1.93724 0.00031 -0.00029 -0.00103 -0.00133 1.93591 A48 1.80938 0.00056 -0.00153 0.00168 0.00010 1.80947 A49 1.95593 -0.00021 0.00014 0.00003 0.00019 1.95612 A50 1.96835 -0.00015 0.00033 0.00084 0.00120 1.96955 A51 1.89741 0.00074 -0.00098 -0.00200 -0.00294 1.89447 A52 1.95144 -0.00020 -0.00129 0.00154 0.00027 1.95171 A53 1.94560 -0.00010 0.00113 -0.00341 -0.00229 1.94331 A54 1.79491 -0.00053 0.00102 0.00096 0.00189 1.79681 A55 1.94326 -0.00002 -0.00045 0.00415 0.00371 1.94696 A56 1.92594 0.00010 0.00050 -0.00078 -0.00027 1.92567 A57 2.14970 -0.00009 0.00105 0.00102 0.00208 2.15178 A58 2.13630 0.00047 -0.00100 -0.00282 -0.00382 2.13249 A59 1.99704 -0.00038 -0.00008 0.00182 0.00173 1.99877 A60 2.10352 -0.00018 0.00025 0.00134 0.00159 2.10511 A61 2.21636 0.00005 -0.00039 -0.00078 -0.00117 2.21519 A62 1.96329 0.00013 0.00015 -0.00058 -0.00044 1.96285 A63 2.15603 0.00030 0.00001 -0.00102 -0.00103 2.15500 A64 1.99805 -0.00011 0.00000 -0.00055 -0.00055 1.99750 A65 2.12910 -0.00019 0.00001 0.00158 0.00159 2.13069 A66 2.09586 -0.00004 -0.00005 0.00053 0.00047 2.09633 A67 2.06517 0.00009 -0.00011 -0.00084 -0.00095 2.06423 A68 2.12216 -0.00005 0.00017 0.00030 0.00047 2.12263 D1 -2.78156 -0.00145 0.03236 -0.09043 -0.05823 -2.83979 D2 -0.94056 0.00005 0.03272 -0.08822 -0.05544 -0.99600 D3 1.31236 -0.00092 0.03335 -0.10038 -0.06693 1.24544 D4 -1.46053 -0.00112 -0.07901 0.22659 0.14754 -1.31299 D5 2.94653 -0.00189 -0.07895 0.21406 0.13511 3.08164 D6 0.61948 -0.00015 -0.08113 0.21603 0.13493 0.75441 D7 0.42531 0.00107 0.00712 -0.08468 -0.07755 0.34776 D8 2.29200 0.00162 0.00126 -0.05940 -0.05814 2.23385 D9 -1.69276 0.00022 0.00499 -0.05568 -0.05069 -1.74345 D10 -1.25819 0.00075 -0.05188 0.19446 0.14257 -1.11562 D11 3.13539 0.00155 -0.05057 0.19591 0.14533 -3.00247 D12 0.95071 0.00157 -0.05357 0.20461 0.15107 1.10178 D13 0.12059 0.00233 -0.04399 0.27930 0.23528 0.35587 D14 2.01293 0.00199 -0.04368 0.28540 0.24168 2.25461 D15 -2.02560 0.00126 -0.04346 0.29578 0.25239 -1.77321 D16 -1.69772 -0.00161 0.02657 -0.00106 0.02551 -1.67221 D17 2.67894 0.00086 0.02432 0.00217 0.02651 2.70545 D18 0.42836 0.00025 0.02728 -0.02208 0.00520 0.43356 D19 1.60435 0.00002 0.09539 -0.15045 -0.05504 1.54931 D20 -0.54647 0.00026 0.09505 -0.15948 -0.06444 -0.61091 D21 -2.61092 0.00077 0.09391 -0.15516 -0.06125 -2.67217 D22 -2.39942 -0.00021 -0.00796 0.00496 -0.00297 -2.40239 D23 -0.44524 0.00019 -0.00904 0.00614 -0.00293 -0.44817 D24 1.74267 0.00004 -0.00889 0.00684 -0.00205 1.74062 D25 -2.57508 -0.00051 0.02063 -0.00494 0.01565 -2.55943 D26 1.73852 -0.00019 0.02067 -0.00577 0.01493 1.75345 D27 -0.42653 -0.00009 0.02013 -0.00334 0.01679 -0.40974 D28 -2.33326 -0.00020 -0.00414 0.02787 0.02375 -2.30951 D29 -0.10532 -0.00017 -0.00267 0.02716 0.02450 -0.08081 D30 1.93371 -0.00002 -0.00383 0.02849 0.02466 1.95837 D31 2.51952 -0.00058 0.00400 -0.02508 -0.02109 2.49843 D32 0.39608 0.00004 0.00350 -0.02713 -0.02367 0.37241 D33 -1.64751 -0.00019 0.00229 -0.02750 -0.02522 -1.67273 D34 1.18681 -0.00033 0.00470 0.01666 0.02133 1.20815 D35 -0.95214 -0.00016 0.00243 0.01851 0.02097 -0.93117 D36 -3.02875 -0.00018 0.00416 0.01536 0.01952 -3.00922 D37 -1.82874 -0.00030 0.00135 0.00843 0.00975 -1.81899 D38 2.31549 -0.00013 -0.00091 0.01028 0.00939 2.32487 D39 0.23888 -0.00015 0.00082 0.00712 0.00794 0.24682 D40 0.08949 -0.00000 -0.00064 -0.01737 -0.01799 0.07150 D41 -3.06939 0.00016 -0.00297 -0.01576 -0.01875 -3.08814 D42 3.10376 -0.00007 0.00273 -0.00907 -0.00631 3.09744 D43 -0.05513 0.00009 0.00040 -0.00746 -0.00707 -0.06220 D44 3.05946 0.00013 0.00171 0.00932 0.01103 3.07049 D45 -0.08557 -0.00002 0.00316 0.01215 0.01529 -0.07028 D46 0.04599 0.00007 -0.00171 0.00085 -0.00086 0.04513 D47 -3.09905 -0.00007 -0.00026 0.00368 0.00341 -3.09564 D48 -3.12442 0.00007 -0.00134 0.01067 0.00934 -3.11508 D49 0.03432 -0.00009 0.00098 0.00904 0.01002 0.04434 D50 -0.00454 0.00008 -0.00267 0.00075 -0.00189 -0.00643 D51 -3.12899 -0.00008 -0.00036 -0.00088 -0.00121 -3.13020 D52 3.13568 0.00011 -0.00147 -0.00611 -0.00759 3.12809 D53 -0.00056 -0.00006 -0.00103 -0.00336 -0.00437 -0.00492 D54 0.01604 0.00010 -0.00015 0.00394 0.00381 0.01985 D55 -3.12020 -0.00008 0.00030 0.00670 0.00703 -3.11317 D56 1.22380 -0.00008 0.01057 0.00964 0.02024 1.24404 D57 -3.00639 0.00000 0.00978 0.01234 0.02208 -2.98430 D58 -0.88690 -0.00010 0.01161 0.01205 0.02365 -0.86326 D59 -2.91034 -0.00066 0.01221 0.01787 0.03013 -2.88020 D60 -0.85734 -0.00058 0.01142 0.02058 0.03197 -0.82537 D61 1.26214 -0.00068 0.01325 0.02029 0.03354 1.29568 D62 -0.81069 -0.00005 0.00867 0.01465 0.02336 -0.78733 D63 1.24231 0.00003 0.00788 0.01736 0.02520 1.26751 D64 -2.92139 -0.00007 0.00971 0.01707 0.02676 -2.89463 D65 1.80329 0.00002 0.00041 -0.01480 -0.01439 1.78890 D66 -0.22277 0.00014 0.00062 -0.01529 -0.01467 -0.23743 D67 -2.35044 0.00009 0.00110 -0.01738 -0.01627 -2.36672 D68 -2.32984 0.00022 0.00264 -0.01627 -0.01364 -2.34347 D69 1.92729 0.00034 0.00284 -0.01677 -0.01392 1.91338 D70 -0.20038 0.00029 0.00332 -0.01885 -0.01552 -0.21591 D71 -0.26909 -0.00009 0.00130 -0.01416 -0.01285 -0.28194 D72 -2.29514 0.00003 0.00151 -0.01465 -0.01312 -2.30827 D73 1.86036 -0.00002 0.00199 -0.01673 -0.01473 1.84563 D74 -2.58384 0.00046 -0.00210 0.01512 0.01304 -2.57080 D75 -0.51292 0.00029 -0.00349 0.01649 0.01300 -0.49992 D76 1.54938 0.00009 -0.00255 0.01806 0.01551 1.56489 D77 1.61707 -0.00008 -0.00199 0.01809 0.01610 1.63318 D78 -2.59519 -0.00025 -0.00339 0.01946 0.01607 -2.57912 D79 -0.53289 -0.00045 -0.00244 0.02102 0.01858 -0.51431 D80 -0.52251 0.00013 -0.00210 0.01707 0.01496 -0.50755 D81 1.54841 -0.00004 -0.00349 0.01844 0.01493 1.56334 D82 -2.67247 -0.00023 -0.00255 0.02000 0.01743 -2.65504 D83 0.47506 0.00033 -0.00032 -0.00029 -0.00061 0.47446 D84 -1.55764 -0.00014 0.00085 0.00081 0.00165 -1.55599 D85 2.65110 0.00013 0.00058 -0.00418 -0.00359 2.64752 D86 2.46893 0.00020 0.00052 -0.00149 -0.00098 2.46795 D87 0.43623 -0.00027 0.00169 -0.00039 0.00128 0.43751 D88 -1.63822 -0.00000 0.00142 -0.00538 -0.00395 -1.64217 D89 -1.69489 0.00023 -0.00011 0.00008 -0.00003 -1.69493 D90 2.55559 -0.00025 0.00106 0.00118 0.00222 2.55781 D91 0.48115 0.00002 0.00079 -0.00381 -0.00301 0.47814 D92 3.13389 0.00001 0.00016 -0.00105 -0.00087 3.13302 D93 -0.00751 -0.00010 0.00038 0.00170 0.00208 -0.00543 D94 -0.01348 0.00020 -0.00033 -0.00401 -0.00433 -0.01781 D95 3.12830 0.00009 -0.00011 -0.00126 -0.00138 3.12693 D96 -0.00858 -0.00024 0.00165 0.00530 0.00694 -0.00165 D97 3.13282 -0.00012 0.00143 0.00246 0.00388 3.13670 D98 3.13670 -0.00008 0.00011 0.00226 0.00236 3.13906 D99 -0.00508 0.00004 -0.00011 -0.00058 -0.00070 -0.00578 Item Value Threshold Converged? Maximum Force 0.007175 0.002500 NO RMS Force 0.000983 0.001667 YES Maximum Displacement 0.896167 0.010000 NO RMS Displacement 0.170794 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.798194 0.000000 3 O 1.668201 1.633248 0.000000 4 O 1.606051 4.082237 2.585598 0.000000 5 O 1.595796 3.131725 2.580752 2.471094 0.000000 6 O 3.192526 1.576142 2.541372 4.679071 3.779362 7 O 4.092307 1.585346 2.539652 5.105174 4.586384 8 O 6.209929 6.614301 5.412873 5.496636 7.409713 9 O 4.893444 5.765902 4.496483 4.425582 6.397453 10 O 4.221330 5.602771 4.062826 2.974144 5.070386 11 O 1.481214 3.277164 2.532016 2.649849 2.668331 12 O 3.242193 1.489315 2.553864 4.480249 2.782444 13 O 6.286789 8.234809 6.613121 4.829405 7.265947 14 O 9.738330 11.554751 10.024332 8.159521 10.163693 15 N 6.514173 7.916974 6.407933 5.115666 7.272159 16 N 7.861501 9.745624 8.156830 6.295657 8.525166 17 C 2.662254 4.889533 3.285284 1.447176 3.865310 18 C 5.554303 6.667233 5.204052 4.362557 6.462206 19 C 3.453474 4.906723 3.322763 2.461863 4.667895 20 C 5.839447 6.842356 5.416922 4.834772 7.032138 21 C 4.734254 6.048895 4.559505 3.824151 6.087998 22 C 6.745293 8.532453 6.938844 5.238370 7.558552 23 C 8.710898 10.431207 8.903937 7.156434 9.210079 24 C 7.403839 8.619690 7.205993 6.030396 7.954475 25 C 8.419124 9.808440 8.374712 6.960436 8.863468 26 H 2.163483 2.576200 2.501747 3.204585 0.998459 27 H 2.728010 2.166016 2.522036 4.206970 3.550606 28 H 4.591392 2.151962 3.025179 5.467465 4.862770 29 H 5.995867 6.293114 5.166500 5.469874 7.317266 30 H 5.564303 6.559047 5.319042 5.082928 7.106743 31 H 8.235562 10.303008 8.687192 6.657106 8.920946 32 H 2.778970 4.976194 3.494492 2.097715 4.187411 33 H 3.494385 5.891065 4.288043 2.036208 4.452230 34 H 5.981006 6.675707 5.365916 4.946616 6.781400 35 H 3.153772 4.014368 2.538909 2.656458 4.401757 36 H 6.780373 7.909326 6.466035 5.688958 7.986154 37 H 5.108123 6.790915 5.251952 4.051520 6.446330 38 H 7.406638 8.283115 6.991487 6.177680 7.900012 39 H 9.196723 10.445703 9.085670 7.779501 9.524033 6 7 8 9 10 6 O 0.000000 7 O 2.478563 0.000000 8 O 7.275247 6.164743 0.000000 9 O 5.912645 5.722096 2.637025 0.000000 10 O 6.506949 5.866454 3.193949 3.550760 0.000000 11 O 2.909364 4.548966 6.757478 4.916515 5.194765 12 O 2.622550 2.608699 7.660123 7.008315 6.204208 13 O 8.799288 8.602684 4.321203 4.260275 3.050938 14 O 12.497764 11.864488 7.492720 8.533497 6.092816 15 N 8.833769 8.025859 3.595053 4.789526 2.355178 16 N 10.544950 10.076002 5.629898 6.323520 4.211285 17 C 5.313847 5.642908 4.572342 3.271848 2.399777 18 C 7.560812 6.662222 2.384386 3.623497 1.419084 19 C 5.531246 5.234329 3.096150 2.409921 1.432700 20 C 7.476437 6.714518 1.417120 2.470390 2.397102 21 C 6.454169 6.172599 2.427817 1.432979 2.375864 22 C 9.286839 8.816870 4.378943 4.963884 2.994233 23 C 11.378839 10.691177 6.306803 7.400413 4.923549 24 C 9.695617 8.651749 4.441038 6.029969 3.304187 25 C 10.888218 9.922002 5.699879 7.190979 4.455572 26 H 3.440724 4.001808 7.604698 6.771714 5.475003 27 H 0.975177 3.221131 7.153415 5.506040 6.252687 28 H 3.321035 0.972376 6.332594 6.263985 5.981569 29 H 6.770778 5.817572 0.975969 1.981229 3.628659 30 H 6.542101 6.548336 3.229418 0.968406 4.296837 31 H 10.999958 10.724153 6.315311 6.701576 4.889230 32 H 5.067912 5.759825 4.920781 3.029614 3.342177 33 H 6.346639 6.678552 4.981967 3.888762 2.519776 34 H 7.707917 6.465542 2.333156 4.186122 2.068636 35 H 4.697563 4.179765 3.057832 2.433298 2.082138 36 H 8.479912 7.783328 2.077576 3.066840 3.245796 37 H 7.085913 7.076478 3.317644 2.090869 2.891469 38 H 9.458119 8.169792 4.269457 6.153304 3.412434 39 H 11.612311 10.504675 6.464108 8.137248 5.306118 11 12 13 14 15 11 O 0.000000 12 O 3.977535 0.000000 13 O 6.817553 8.934732 0.000000 14 O 10.655429 11.851329 4.567652 0.000000 15 N 7.420511 8.477492 2.305210 4.061400 0.000000 16 N 8.643225 10.220620 2.282356 2.286946 2.333909 17 C 3.198291 5.594156 3.668366 7.540076 4.338282 18 C 6.427409 7.363352 2.796585 5.530205 1.470769 19 C 4.123436 5.762291 3.385626 7.208484 3.471655 20 C 6.397976 7.798751 2.907702 6.415613 2.566805 21 C 5.067335 7.081498 2.922974 7.148848 3.454155 22 C 7.487269 9.118067 1.224524 3.592361 1.393408 23 C 9.640696 10.784842 3.615217 1.218684 2.845610 24 C 8.458266 9.025318 3.548606 3.577162 1.385212 25 C 9.477970 10.124177 4.066929 2.396046 2.408099 26 H 3.193043 1.875756 7.930453 10.731676 7.710790 27 H 2.077765 3.179241 8.296697 12.144961 8.566952 28 H 5.266648 2.687472 8.866745 11.815813 8.045525 29 H 6.353195 7.471676 4.722189 8.282025 4.374879 30 H 5.396651 7.830383 4.385386 8.773811 5.260570 31 H 8.901529 10.793060 2.464337 2.487312 3.237934 32 H 2.762402 5.839978 4.159633 8.337868 5.166026 33 H 4.035636 6.464298 2.987923 6.718317 3.966648 34 H 6.955109 7.321905 3.838922 5.925216 2.055183 35 H 3.842931 4.989939 4.439503 8.114527 4.232584 36 H 7.258622 8.875162 2.674953 6.021836 2.645281 37 H 5.310927 7.774391 2.307276 6.814898 3.575122 38 H 8.537486 8.654903 4.383399 4.510234 2.082739 39 H 10.330795 10.668865 5.148504 2.701482 3.390325 16 17 18 19 20 16 N 0.000000 17 C 5.464606 0.000000 18 C 3.695332 3.574175 0.000000 19 C 5.124738 1.519392 2.349765 0.000000 20 C 4.388617 3.731850 1.544612 2.412429 0.000000 21 C 4.938476 2.545006 2.432313 1.534715 1.548898 22 C 1.381281 4.289891 2.470840 3.800638 3.077234 23 C 1.411647 6.503839 4.314120 6.060097 5.242629 24 C 2.676584 5.479896 2.470226 4.608832 3.708526 25 C 2.384753 6.436349 3.732809 5.753613 4.876294 26 H 9.140845 4.555700 6.810576 5.119407 7.398368 27 H 10.132271 4.755377 7.348819 5.167114 7.201347 28 H 10.157762 6.081390 6.723349 5.571046 6.937349 29 H 6.304274 4.506562 3.107168 3.125937 1.920781 30 H 6.532166 3.822675 4.262729 3.185366 2.956328 31 H 1.014153 5.769525 4.491104 5.630768 4.999714 32 H 6.177660 1.095449 4.352083 2.162639 4.153826 33 H 4.672470 1.093893 3.578467 2.136384 3.892646 34 H 4.387322 4.368205 1.093991 3.035066 2.142111 35 H 6.101130 2.163422 2.909249 1.098676 2.882621 36 H 4.025660 4.476816 2.203919 3.338972 1.095297 37 H 4.535689 2.625467 2.960600 2.183021 2.180284 38 H 3.758009 5.765025 2.580704 4.736589 3.866978 39 H 3.374675 7.369991 4.595381 6.660283 5.784153 21 22 23 24 25 21 C 0.000000 22 C 3.569033 0.000000 23 C 6.016574 2.516720 0.000000 24 C 4.753240 2.415259 2.431773 0.000000 25 C 5.859012 2.842715 1.456935 1.348780 0.000000 26 H 6.558178 8.146961 9.746878 8.304820 9.267671 27 H 6.033023 8.882534 11.050578 9.522554 10.678164 28 H 6.579272 8.949734 10.651499 8.523026 9.777062 29 H 2.317774 4.997461 7.102344 5.333467 6.586239 30 H 1.964865 5.230618 7.695317 6.553654 7.631928 31 H 5.352630 2.029531 2.072333 3.690510 3.306962 32 H 2.708654 4.987937 7.325199 6.395310 7.351182 33 H 2.876240 3.638457 5.762311 5.108233 5.888407 34 H 3.235937 3.332567 4.717696 2.471285 3.819156 35 H 2.151189 4.773829 6.938154 5.228305 6.463587 36 H 2.217242 2.858136 4.923370 3.762561 4.742155 37 H 1.087902 3.255453 5.771176 4.954329 5.881610 38 H 5.007308 3.354631 3.435164 1.084309 2.132692 39 H 6.837347 3.924369 2.187661 2.125848 1.081761 26 27 28 29 30 26 H 0.000000 27 H 3.473902 0.000000 28 H 4.173965 4.084172 0.000000 29 H 7.507721 6.621351 6.112764 0.000000 30 H 7.542644 6.055128 7.142385 2.551842 0.000000 31 H 9.612997 10.511720 10.869381 6.902372 6.791194 32 H 4.896029 4.371520 6.347551 4.648393 3.396429 33 H 5.234137 5.759115 7.060025 5.054054 4.299753 34 H 6.982200 7.632443 6.389220 3.191030 4.906514 35 H 4.666738 4.467370 4.532990 2.931189 3.356443 36 H 8.409128 8.154860 8.017402 2.554246 3.242474 37 H 7.045718 6.546296 7.525106 3.240808 2.170195 38 H 8.122685 9.393278 7.942966 5.200417 6.780604 39 H 9.863489 11.463090 10.271301 7.389616 8.615535 31 32 33 34 35 31 H 0.000000 32 H 6.370845 0.000000 33 H 4.871637 1.785891 0.000000 34 H 5.281659 5.167891 4.505701 0.000000 35 H 6.669715 2.601882 3.045262 3.258569 0.000000 36 H 4.547039 4.819511 4.441881 2.811328 3.928179 37 H 4.759724 2.647554 2.608842 3.935660 3.029843 38 H 4.771286 6.705663 5.576533 2.112769 5.142898 39 H 4.219739 8.322805 6.853811 4.484312 7.289607 36 37 38 39 36 H 0.000000 37 H 2.400800 0.000000 38 H 4.103709 5.420437 0.000000 39 H 5.675165 6.924273 2.491768 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.762601 -1.220886 -0.820865 2 15 0 -4.483743 0.056237 0.978167 3 8 0 -2.971531 -0.077575 0.375832 4 8 0 -1.174144 -1.451447 -0.876045 5 8 0 -3.246506 -2.588094 -0.155175 6 8 0 -5.357332 0.545749 -0.238978 7 8 0 -4.417225 1.333577 1.914809 8 8 0 1.365522 3.137083 0.769707 9 8 0 -0.018932 2.782450 -1.446466 10 8 0 1.090709 -0.025922 0.421590 11 8 0 -3.437150 -0.702303 -2.033322 12 8 0 -4.874548 -1.219883 1.639114 13 8 0 3.317501 0.141668 -1.657239 14 8 0 6.883326 -1.912366 0.325004 15 7 0 3.425029 0.193062 0.644888 16 7 0 5.087612 -0.853370 -0.615243 17 6 0 -0.294143 -0.477569 -1.485536 18 6 0 2.129174 0.878298 0.764773 19 6 0 0.167953 0.576717 -0.493821 20 6 0 1.941283 2.158688 -0.078510 21 6 0 0.918475 1.736516 -1.162354 22 6 0 3.895111 -0.156332 -0.619443 23 6 0 5.848734 -1.289955 0.490576 24 6 0 4.093592 -0.216389 1.786898 25 6 0 5.244407 -0.919439 1.763433 26 1 0 -3.832239 -2.412359 0.634099 27 1 0 -4.958022 0.372120 -1.111546 28 1 0 -4.260076 1.101451 2.845904 29 1 0 0.680177 3.574327 0.229674 30 1 0 0.257757 3.224398 -2.262515 31 1 0 5.441289 -1.102096 -1.532605 32 1 0 -0.781872 -0.007911 -2.346670 33 1 0 0.578943 -1.041177 -1.827103 34 1 0 2.045406 1.166103 1.816898 35 1 0 -0.689969 0.988980 0.054904 36 1 0 2.886495 2.515327 -0.501664 37 1 0 1.434696 1.411974 -2.063308 38 1 0 3.615100 0.074168 2.715525 39 1 0 5.743947 -1.220144 2.674610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3863416 0.0849851 0.0813457 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2836.5734238904 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45370102 A.U. after 15 cycles Convg = 0.3540D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012783796 RMS 0.001868510 Step number 51 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.02D-01 RLast= 5.99D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00088 0.00189 0.00316 0.00399 0.00463 Eigenvalues --- 0.00526 0.00590 0.00722 0.01161 0.01473 Eigenvalues --- 0.01709 0.02452 0.02599 0.02647 0.02666 Eigenvalues --- 0.02776 0.02825 0.02929 0.02964 0.03449 Eigenvalues --- 0.03675 0.03967 0.04207 0.04587 0.05173 Eigenvalues --- 0.05355 0.05452 0.05698 0.05909 0.06016 Eigenvalues --- 0.06216 0.06677 0.06751 0.07770 0.08047 Eigenvalues --- 0.08757 0.10929 0.12125 0.13857 0.14150 Eigenvalues --- 0.14616 0.15182 0.15391 0.15760 0.15882 Eigenvalues --- 0.15976 0.15998 0.16052 0.16207 0.16290 Eigenvalues --- 0.16580 0.17000 0.17345 0.17857 0.18554 Eigenvalues --- 0.18947 0.20091 0.20469 0.21595 0.21795 Eigenvalues --- 0.22413 0.22769 0.23435 0.23782 0.24210 Eigenvalues --- 0.24687 0.25044 0.25605 0.26760 0.27800 Eigenvalues --- 0.28240 0.28765 0.31149 0.33646 0.33815 Eigenvalues --- 0.34253 0.34313 0.34800 0.35038 0.36715 Eigenvalues --- 0.38031 0.38948 0.42084 0.43909 0.45957 Eigenvalues --- 0.48541 0.49304 0.50267 0.51158 0.51835 Eigenvalues --- 0.52339 0.53441 0.55024 0.57677 0.61028 Eigenvalues --- 0.61281 0.62354 0.65919 0.67089 0.75627 Eigenvalues --- 0.77665 0.79505 0.82057 0.93937 0.94512 Eigenvalues --- 0.95328 0.97936 0.99506 1.00501 1.03198 Eigenvalues --- 1.415821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.32591 0.67409 Cosine: 0.993 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.13183876 RMS(Int)= 0.00504300 Iteration 2 RMS(Cart)= 0.01232149 RMS(Int)= 0.00006461 Iteration 3 RMS(Cart)= 0.00008235 RMS(Int)= 0.00005008 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.15244 -0.00058 0.00676 -0.01337 -0.00661 3.14584 R2 3.03500 -0.01278 -0.00760 0.00323 -0.00437 3.03063 R3 3.01562 -0.00717 -0.00672 0.01362 0.00690 3.02252 R4 2.79909 0.00534 -0.00256 0.00348 0.00092 2.80001 R5 3.08639 0.00386 -0.00774 0.01427 0.00653 3.09293 R6 2.97848 0.00752 0.01255 -0.01655 -0.00401 2.97447 R7 2.99587 0.00629 0.00855 -0.00614 0.00241 2.99828 R8 2.81440 -0.00055 -0.00210 0.00073 -0.00137 2.81303 R9 2.73477 0.00095 0.00066 0.00039 0.00105 2.73582 R10 1.88681 -0.00368 -0.00355 0.00171 -0.00184 1.88498 R11 1.84282 0.00854 -0.00167 0.00379 0.00211 1.84493 R12 1.83752 -0.00057 0.00015 -0.00021 -0.00006 1.83747 R13 2.67797 -0.00113 -0.00001 -0.00270 -0.00272 2.67525 R14 1.84431 0.00096 0.00041 0.00003 0.00044 1.84476 R15 2.70794 -0.00208 -0.00317 0.00396 0.00079 2.70872 R16 1.83002 0.00063 0.00040 0.00010 0.00049 1.83052 R17 2.68168 -0.00153 -0.00088 -0.00347 -0.00436 2.67732 R18 2.70741 -0.00014 -0.00201 0.00372 0.00166 2.70907 R19 2.31402 -0.00076 -0.00089 0.00157 0.00069 2.31470 R20 2.30298 -0.00027 -0.00013 0.00005 -0.00008 2.30290 R21 2.77935 -0.00037 -0.00185 0.00593 0.00408 2.78343 R22 2.63316 0.00312 0.00389 -0.00448 -0.00059 2.63257 R23 2.61767 -0.00047 -0.00107 0.00079 -0.00028 2.61739 R24 2.61024 -0.00098 -0.00138 0.00142 0.00004 2.61029 R25 2.66763 0.00099 0.00172 -0.00168 0.00004 2.66766 R26 1.91647 0.00006 0.00005 0.00018 0.00023 1.91670 R27 2.87123 0.00016 -0.00124 -0.00006 -0.00130 2.86993 R28 2.07010 -0.00026 -0.00065 0.00021 -0.00044 2.06966 R29 2.06716 -0.00140 -0.00097 0.00037 -0.00060 2.06656 R30 2.91889 0.00045 0.00042 0.00052 0.00099 2.91988 R31 2.06734 0.00011 0.00030 -0.00063 -0.00033 2.06701 R32 2.90019 0.00100 0.00171 -0.00038 0.00130 2.90149 R33 2.07620 -0.00097 0.00027 -0.00098 -0.00072 2.07548 R34 2.92699 -0.00103 -0.00046 0.00136 0.00094 2.92794 R35 2.06981 0.00076 0.00060 0.00021 0.00081 2.07062 R36 2.05584 0.00140 0.00165 -0.00126 0.00039 2.05623 R37 2.75321 -0.00064 -0.00105 0.00127 0.00022 2.75343 R38 2.54882 -0.00003 0.00027 -0.00015 0.00013 2.54895 R39 2.04905 0.00005 0.00008 0.00021 0.00029 2.04934 R40 2.04423 -0.00009 -0.00012 0.00035 0.00024 2.04447 A1 1.82028 -0.00005 -0.01177 0.00680 -0.00498 1.81530 A2 1.82343 -0.00144 -0.00576 0.00147 -0.00428 1.81915 A3 1.86525 0.00508 0.01665 -0.00206 0.01460 1.87985 A4 1.76324 0.00325 0.00361 -0.00283 0.00080 1.76403 A5 2.06298 -0.00236 -0.00682 0.00846 0.00159 2.06457 A6 2.09824 -0.00419 0.00134 -0.01013 -0.00877 2.08947 A7 1.82744 -0.00283 0.00133 -0.00571 -0.00439 1.82304 A8 1.81837 0.00106 -0.00538 0.00893 0.00352 1.82189 A9 1.91392 0.00127 0.01428 -0.01249 0.00177 1.91569 A10 1.80212 -0.00152 0.00305 -0.01221 -0.00915 1.79297 A11 2.05261 0.00208 -0.01244 0.02122 0.00879 2.06140 A12 2.02549 -0.00046 -0.00066 -0.00089 -0.00152 2.02398 A13 2.02269 0.00490 0.03475 -0.03839 -0.00363 2.01906 A14 2.11681 -0.00076 -0.00657 0.01634 0.00978 2.12658 A15 1.93569 0.00133 0.00530 -0.01395 -0.00865 1.92705 A16 1.99185 -0.00525 -0.00450 0.00200 -0.00249 1.98936 A17 1.96078 -0.00238 -0.00676 0.00739 0.00063 1.96141 A18 1.83736 0.00005 0.00012 -0.00038 -0.00025 1.83711 A19 1.88943 0.00067 0.00066 0.00158 0.00224 1.89167 A20 1.93672 0.00040 -0.00113 0.00758 0.00602 1.94274 A21 2.08062 0.00160 -0.00109 0.00317 0.00208 2.08271 A22 2.08950 -0.00121 0.00024 -0.00092 -0.00068 2.08882 A23 2.10728 -0.00040 0.00002 -0.00047 -0.00045 2.10683 A24 2.24456 0.00033 0.00070 -0.00062 0.00009 2.24465 A25 2.00655 -0.00001 0.00076 -0.00079 -0.00001 2.00654 A26 2.03164 -0.00033 -0.00130 0.00122 -0.00007 2.03158 A27 1.95735 0.00226 0.00006 -0.01207 -0.01202 1.94533 A28 1.92714 -0.00147 -0.00352 -0.00054 -0.00410 1.92305 A29 1.84431 -0.00149 -0.00009 0.00562 0.00557 1.84988 A30 1.92944 -0.00040 -0.00294 0.00326 0.00026 1.92971 A31 1.89503 0.00067 0.00348 0.00374 0.00723 1.90226 A32 1.90795 0.00041 0.00339 0.00038 0.00375 1.91170 A33 1.90517 0.00026 -0.00032 0.00437 0.00411 1.90928 A34 1.88299 -0.00038 0.00020 -0.00042 -0.00037 1.88261 A35 1.92216 0.00023 0.00111 -0.00282 -0.00166 1.92050 A36 2.03631 0.00035 -0.00034 -0.00195 -0.00221 2.03409 A37 1.84255 -0.00061 0.00015 -0.00312 -0.00300 1.83955 A38 1.87305 0.00017 -0.00069 0.00367 0.00299 1.87603 A39 1.89764 0.00144 0.00372 -0.00030 0.00349 1.90112 A40 1.85588 0.00009 -0.00184 0.00764 0.00558 1.86145 A41 1.91947 -0.00083 -0.00032 -0.00390 -0.00415 1.91532 A42 1.97011 -0.00165 -0.00229 -0.00064 -0.00282 1.96729 A43 1.92716 0.00031 0.00052 -0.00434 -0.00387 1.92329 A44 1.89216 0.00060 0.00012 0.00182 0.00195 1.89411 A45 1.87020 -0.00033 0.00035 -0.00007 0.00027 1.87047 A46 1.91636 -0.00053 -0.00027 0.00173 0.00147 1.91783 A47 1.93591 0.00049 0.00090 -0.00146 -0.00058 1.93533 A48 1.80947 0.00079 -0.00007 0.00187 0.00170 1.81117 A49 1.95612 -0.00022 -0.00013 -0.00148 -0.00155 1.95457 A50 1.96955 -0.00022 -0.00081 -0.00033 -0.00109 1.96846 A51 1.89447 0.00111 0.00198 -0.00155 0.00052 1.89500 A52 1.95171 -0.00054 -0.00018 0.00157 0.00142 1.95313 A53 1.94331 -0.00005 0.00155 -0.00324 -0.00173 1.94157 A54 1.79681 -0.00074 -0.00127 0.00437 0.00290 1.79970 A55 1.94696 -0.00011 -0.00250 0.00181 -0.00066 1.94631 A56 1.92567 0.00028 0.00018 -0.00234 -0.00207 1.92360 A57 2.15178 -0.00020 -0.00140 0.00108 -0.00032 2.15146 A58 2.13249 0.00080 0.00257 -0.00281 -0.00024 2.13225 A59 1.99877 -0.00059 -0.00116 0.00175 0.00058 1.99936 A60 2.10511 -0.00033 -0.00107 0.00108 0.00001 2.10512 A61 2.21519 0.00012 0.00079 -0.00039 0.00040 2.21559 A62 1.96285 0.00021 0.00030 -0.00070 -0.00040 1.96244 A63 2.15500 0.00051 0.00069 -0.00023 0.00047 2.15547 A64 1.99750 -0.00012 0.00037 -0.00081 -0.00044 1.99706 A65 2.13069 -0.00039 -0.00107 0.00103 -0.00004 2.13065 A66 2.09633 -0.00006 -0.00032 0.00032 0.00001 2.09633 A67 2.06423 0.00015 0.00064 -0.00079 -0.00015 2.06407 A68 2.12263 -0.00009 -0.00032 0.00047 0.00015 2.12278 D1 -2.83979 -0.00337 0.03925 -0.04902 -0.00970 -2.84948 D2 -0.99600 -0.00034 0.03737 -0.04929 -0.01193 -1.00793 D3 1.24544 -0.00329 0.04511 -0.06166 -0.01661 1.22883 D4 -1.31299 -0.00359 -0.09946 -0.02999 -0.12942 -1.44241 D5 3.08164 -0.00311 -0.09108 -0.03260 -0.12368 2.95796 D6 0.75441 0.00148 -0.09096 -0.02262 -0.11360 0.64081 D7 0.34776 0.00207 0.05228 0.07897 0.13124 0.47901 D8 2.23385 0.00269 0.03919 0.08575 0.12494 2.35879 D9 -1.74345 -0.00080 0.03417 0.08688 0.12106 -1.62239 D10 -1.11562 -0.00198 -0.09611 -0.02471 -0.12080 -1.23642 D11 -3.00247 0.00029 -0.09796 -0.01257 -0.11052 -3.11299 D12 1.10178 -0.00052 -0.10183 -0.01001 -0.11186 0.98992 D13 0.35587 0.00122 -0.15860 0.10758 -0.05101 0.30486 D14 2.25461 0.00087 -0.16292 0.11100 -0.05188 2.20273 D15 -1.77321 0.00046 -0.17014 0.11472 -0.05547 -1.82868 D16 -1.67221 -0.00222 -0.01720 0.06299 0.04580 -1.62641 D17 2.70545 0.00102 -0.01787 0.07044 0.05258 2.75803 D18 0.43356 -0.00013 -0.00350 0.05319 0.04967 0.48323 D19 1.54931 0.00030 0.03710 0.08249 0.11963 1.66894 D20 -0.61091 0.00028 0.04344 0.08735 0.13076 -0.48015 D21 -2.67217 0.00141 0.04129 0.08397 0.12525 -2.54691 D22 -2.40239 -0.00020 0.00200 0.02608 0.02814 -2.37425 D23 -0.44817 0.00030 0.00197 0.02904 0.03097 -0.41720 D24 1.74062 -0.00001 0.00138 0.02884 0.03022 1.77084 D25 -2.55943 -0.00073 -0.01055 -0.03452 -0.04515 -2.60458 D26 1.75345 -0.00019 -0.01006 -0.03972 -0.04970 1.70375 D27 -0.40974 -0.00013 -0.01132 -0.03542 -0.04675 -0.45649 D28 -2.30951 -0.00071 -0.01601 0.06019 0.04422 -2.26530 D29 -0.08081 -0.00036 -0.01652 0.06041 0.04396 -0.03685 D30 1.95837 -0.00025 -0.01663 0.06303 0.04641 2.00479 D31 2.49843 -0.00103 0.01422 -0.06223 -0.04803 2.45039 D32 0.37241 0.00009 0.01596 -0.06573 -0.04988 0.32253 D33 -1.67273 -0.00025 0.01700 -0.07015 -0.05315 -1.72588 D34 1.20815 -0.00051 -0.01438 0.01352 -0.00092 1.20723 D35 -0.93117 -0.00048 -0.01414 0.01193 -0.00215 -0.93332 D36 -3.00922 -0.00045 -0.01316 0.01072 -0.00244 -3.01166 D37 -1.81899 -0.00033 -0.00657 -0.00401 -0.01064 -1.82963 D38 2.32487 -0.00029 -0.00633 -0.00560 -0.01188 2.31299 D39 0.24682 -0.00026 -0.00535 -0.00681 -0.01216 0.23466 D40 0.07150 0.00007 0.01213 -0.01797 -0.00584 0.06566 D41 -3.08814 0.00038 0.01264 -0.01667 -0.00403 -3.09217 D42 3.09744 -0.00017 0.00425 -0.00028 0.00397 3.10142 D43 -0.06220 0.00014 0.00476 0.00102 0.00578 -0.05641 D44 3.07049 0.00008 -0.00743 0.01460 0.00716 3.07765 D45 -0.07028 -0.00015 -0.01031 0.01786 0.00755 -0.06273 D46 0.04513 0.00014 0.00058 -0.00345 -0.00287 0.04226 D47 -3.09564 -0.00009 -0.00230 -0.00019 -0.00248 -3.09812 D48 -3.11508 0.00014 -0.00629 0.00387 -0.00242 -3.11750 D49 0.04434 -0.00015 -0.00675 0.00255 -0.00421 0.04014 D50 -0.00643 0.00019 0.00128 -0.00339 -0.00212 -0.00855 D51 -3.13020 -0.00011 0.00082 -0.00471 -0.00390 -3.13410 D52 3.12809 0.00024 0.00512 -0.00458 0.00054 3.12863 D53 -0.00492 -0.00009 0.00294 -0.00342 -0.00048 -0.00540 D54 0.01985 0.00019 -0.00257 0.00280 0.00023 0.02008 D55 -3.11317 -0.00014 -0.00474 0.00396 -0.00078 -3.11395 D56 1.24404 -0.00023 -0.01364 -0.01546 -0.02904 1.21500 D57 -2.98430 -0.00017 -0.01489 -0.00655 -0.02153 -3.00583 D58 -0.86326 -0.00031 -0.01594 -0.00779 -0.02375 -0.88701 D59 -2.88020 -0.00080 -0.02031 -0.02246 -0.04269 -2.92290 D60 -0.82537 -0.00074 -0.02155 -0.01355 -0.03518 -0.86055 D61 1.29568 -0.00089 -0.02261 -0.01479 -0.03740 1.25828 D62 -0.78733 -0.00013 -0.01574 -0.01769 -0.03334 -0.82068 D63 1.26751 -0.00007 -0.01699 -0.00879 -0.02583 1.24168 D64 -2.89463 -0.00021 -0.01804 -0.01003 -0.02806 -2.92269 D65 1.78890 -0.00010 0.00970 -0.02700 -0.01731 1.77160 D66 -0.23743 0.00026 0.00989 -0.02979 -0.01987 -0.25731 D67 -2.36672 0.00014 0.01097 -0.02977 -0.01879 -2.38551 D68 -2.34347 0.00018 0.00919 -0.02292 -0.01374 -2.35721 D69 1.91338 0.00055 0.00938 -0.02571 -0.01630 1.89707 D70 -0.21591 0.00043 0.01046 -0.02569 -0.01522 -0.23113 D71 -0.28194 -0.00026 0.00866 -0.02543 -0.01676 -0.29869 D72 -2.30827 0.00010 0.00885 -0.02822 -0.01933 -2.32760 D73 1.84563 -0.00002 0.00993 -0.02820 -0.01825 1.82739 D74 -2.57080 0.00087 -0.00879 0.04066 0.03189 -2.53892 D75 -0.49992 0.00037 -0.00877 0.04400 0.03523 -0.46469 D76 1.56489 0.00024 -0.01046 0.04462 0.03414 1.59903 D77 1.63318 -0.00001 -0.01085 0.03646 0.02561 1.65879 D78 -2.57912 -0.00051 -0.01083 0.03980 0.02896 -2.55017 D79 -0.51431 -0.00065 -0.01252 0.04042 0.02786 -0.48645 D80 -0.50755 0.00026 -0.01008 0.04112 0.03102 -0.47653 D81 1.56334 -0.00024 -0.01006 0.04445 0.03436 1.59770 D82 -2.65504 -0.00038 -0.01175 0.04507 0.03327 -2.62177 D83 0.47446 0.00041 0.00041 -0.00847 -0.00807 0.46639 D84 -1.55599 -0.00023 -0.00111 -0.00983 -0.01096 -1.56696 D85 2.64752 0.00017 0.00242 -0.01326 -0.01082 2.63669 D86 2.46795 0.00020 0.00066 -0.00687 -0.00626 2.46169 D87 0.43751 -0.00044 -0.00086 -0.00823 -0.00916 0.42835 D88 -1.64217 -0.00004 0.00267 -0.01166 -0.00901 -1.65119 D89 -1.69493 0.00033 0.00002 -0.00764 -0.00764 -1.70256 D90 2.55781 -0.00031 -0.00150 -0.00900 -0.01054 2.54728 D91 0.47814 0.00009 0.00203 -0.01243 -0.01039 0.46774 D92 3.13302 -0.00002 0.00059 0.00213 0.00271 3.13573 D93 -0.00543 -0.00021 -0.00140 0.00088 -0.00053 -0.00596 D94 -0.01781 0.00033 0.00292 0.00089 0.00380 -0.01401 D95 3.12693 0.00014 0.00093 -0.00037 0.00056 3.12749 D96 -0.00165 -0.00040 -0.00468 0.00235 -0.00233 -0.00397 D97 3.13670 -0.00021 -0.00262 0.00364 0.00102 3.13772 D98 3.13906 -0.00015 -0.00159 -0.00116 -0.00275 3.13631 D99 -0.00578 0.00004 0.00047 0.00013 0.00060 -0.00518 Item Value Threshold Converged? Maximum Force 0.012784 0.002500 NO RMS Force 0.001869 0.001667 NO Maximum Displacement 0.808529 0.010000 NO RMS Displacement 0.132578 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.794954 0.000000 3 O 1.664705 1.636706 0.000000 4 O 1.603738 4.077126 2.576002 0.000000 5 O 1.599446 3.129898 2.576523 2.472931 0.000000 6 O 3.262095 1.574022 2.538169 4.714463 3.903381 7 O 4.098521 1.586621 2.546886 5.092211 4.542511 8 O 6.339380 6.991699 5.698336 5.502088 7.565857 9 O 4.987746 6.019624 4.710552 4.440419 6.498480 10 O 4.265002 5.773671 4.202941 2.949280 5.128662 11 O 1.481699 3.278824 2.543056 2.649503 2.665201 12 O 3.177215 1.488591 2.557765 4.453359 2.707942 13 O 6.206474 8.319558 6.685102 4.728938 7.156931 14 O 9.663951 11.662515 10.102318 8.065964 10.050819 15 N 6.520927 8.118662 6.560601 5.053879 7.276509 16 N 7.784966 9.847727 8.235416 6.196647 8.413771 17 C 2.667942 4.955706 3.359868 1.447734 3.863484 18 C 5.615574 6.922067 5.403643 4.334125 6.536695 19 C 3.514357 5.089196 3.490140 2.451758 4.738062 20 C 5.917067 7.130550 5.647676 4.819795 7.118997 21 C 4.794418 6.268103 4.751596 3.818264 6.149088 22 C 6.691885 8.657996 7.037564 5.148270 7.481849 23 C 8.656872 10.563842 9.000662 7.070086 9.127513 24 C 7.431392 8.851627 7.373679 5.982156 7.987625 25 C 8.416654 10.004729 8.514349 6.899424 8.854040 26 H 2.160105 2.562210 2.520624 3.244027 0.997487 27 H 2.842225 2.163303 2.504331 4.261940 3.756992 28 H 4.549248 2.153515 3.011057 5.407159 4.751152 29 H 6.113825 6.649012 5.431816 5.465923 7.459906 30 H 5.669257 6.807694 5.533812 5.122951 7.211080 31 H 8.124368 10.360649 8.734690 6.544077 8.761604 32 H 2.750773 4.994229 3.530378 2.095118 4.150345 33 H 3.473983 5.940721 4.351408 2.040616 4.411732 34 H 6.090198 7.005787 5.614108 4.941933 6.919320 35 H 3.248989 4.247437 2.747829 2.648776 4.525011 36 H 6.838558 8.187613 6.686788 5.664907 8.044908 37 H 5.127384 6.952274 5.401752 4.039363 6.454134 38 H 7.477516 8.570167 7.194825 6.152584 7.994581 39 H 9.208768 10.660844 9.234524 7.727643 9.535381 6 7 8 9 10 6 O 0.000000 7 O 2.468905 0.000000 8 O 7.494650 6.680649 0.000000 9 O 6.043263 6.123375 2.638346 0.000000 10 O 6.598893 6.064134 3.181891 3.546960 0.000000 11 O 2.992951 4.616896 6.864941 4.993748 5.209811 12 O 2.627048 2.607953 8.087422 7.246067 6.419838 13 O 8.805677 8.806360 4.326942 4.248330 3.053798 14 O 12.539457 12.051035 7.497317 8.524303 6.104198 15 N 8.939351 8.303373 3.600006 4.785974 2.358526 16 N 10.574250 10.274512 5.635347 6.313517 4.219854 17 C 5.355356 5.762126 4.580289 3.285100 2.402906 18 C 7.703493 6.988703 2.383927 3.624529 1.416775 19 C 5.627431 5.477661 3.107111 2.411276 1.433580 20 C 7.632864 7.126755 1.415683 2.472337 2.395388 21 C 6.563010 6.513118 2.428339 1.433395 2.382063 22 C 9.331012 9.040916 4.384294 4.955136 3.000223 23 C 11.438397 10.900216 6.311262 7.392586 4.934460 24 C 9.831948 8.935851 4.443305 6.027991 3.312088 25 C 11.000857 10.171611 5.701936 7.186571 4.466695 26 H 3.509756 3.948826 7.898199 6.945580 5.654572 27 H 0.976295 3.194720 7.215888 5.495072 6.275184 28 H 3.321568 0.972345 6.912656 6.683420 6.186224 29 H 6.969989 6.331229 0.976204 1.975942 3.600847 30 H 6.675026 6.955555 3.197201 0.968668 4.301906 31 H 10.991778 10.892505 6.321544 6.689181 4.897009 32 H 5.061320 5.865750 4.940074 3.055564 3.348819 33 H 6.376383 6.787810 4.975994 3.891802 2.543591 34 H 7.910066 6.854164 2.339418 4.197006 2.065330 35 H 4.815825 4.462284 3.096637 2.428175 2.079657 36 H 8.626629 8.205510 2.076254 3.071627 3.249076 37 H 7.152256 7.369075 3.314728 2.090187 2.913769 38 H 9.638909 8.490344 4.269982 6.154888 3.418121 39 H 11.744676 10.757843 6.465174 8.134061 5.317882 11 12 13 14 15 11 O 0.000000 12 O 3.869847 0.000000 13 O 6.688897 8.993893 0.000000 14 O 10.532489 11.968423 4.567834 0.000000 15 N 7.389660 8.717706 2.305048 4.061973 0.000000 16 N 8.518683 10.318140 2.282540 2.286933 2.334106 17 C 3.172717 5.628066 3.581398 7.473547 4.296058 18 C 6.456082 7.668362 2.799664 5.533227 1.472929 19 C 4.151608 5.954654 3.346893 7.190129 3.461047 20 C 6.443669 8.112122 2.913977 6.414159 2.567320 21 C 5.094469 7.292920 2.906755 7.136805 3.447950 22 C 7.389441 9.243748 1.224887 3.592398 1.393098 23 C 9.541181 10.936466 3.615538 1.218640 2.846233 24 C 8.449444 9.324308 3.548282 3.577425 1.385062 25 C 9.435821 10.376378 4.066994 2.396354 2.408332 26 H 3.137875 1.795189 7.932693 10.766330 7.864309 27 H 2.217264 3.202770 8.221819 12.122143 8.581291 28 H 5.288028 2.696892 9.077280 12.010679 8.348595 29 H 6.457924 7.859854 4.722797 8.284088 4.373834 30 H 5.487008 8.050120 4.382413 8.757890 5.248246 31 H 8.737034 10.822817 2.464373 2.487302 3.238105 32 H 2.699776 5.798388 4.093421 8.283705 5.139386 33 H 3.973147 6.473139 2.880556 6.638904 3.914722 34 H 7.035838 7.736510 3.841070 5.923359 2.054646 35 H 3.907903 5.252046 4.410370 8.116051 4.245187 36 H 7.281103 9.168245 2.695045 6.017545 2.644497 37 H 5.286787 7.905936 2.290791 6.798432 3.568478 38 H 8.576119 9.040998 4.383086 4.510681 2.082441 39 H 10.304750 10.958020 5.148711 2.701877 3.390623 16 17 18 19 20 16 N 0.000000 17 C 5.389770 0.000000 18 C 3.698497 3.561837 0.000000 19 C 5.099148 1.518704 2.353442 0.000000 20 C 4.389720 3.723887 1.545135 2.416139 0.000000 21 C 4.925074 2.542628 2.434741 1.535404 1.549398 22 C 1.381305 4.219548 2.473963 3.774247 3.079973 23 C 1.411667 6.442744 4.317168 6.043963 5.241288 24 C 2.676197 5.451075 2.471494 4.609199 3.704803 25 C 2.384546 6.397088 3.734803 5.749539 4.872207 26 H 9.165194 4.609176 7.028307 5.282694 7.612655 27 H 10.089316 4.760960 7.388122 5.179025 7.226374 28 H 10.365187 6.175212 7.082721 5.816668 7.389463 29 H 6.306099 4.504999 3.098273 3.118993 1.919519 30 H 6.520434 3.859182 4.254030 3.197869 2.937719 31 H 1.014275 5.681771 4.494361 5.598183 5.002216 32 H 6.119140 1.095218 4.351586 2.162048 4.160844 33 H 4.581143 1.093577 3.562505 2.140867 3.872806 34 H 4.386815 4.376460 1.093817 3.056424 2.144688 35 H 6.091940 2.159731 2.934625 1.098295 2.906097 36 H 4.029323 4.459459 2.203609 3.339490 1.095727 37 H 4.519198 2.614438 2.966431 2.183321 2.179374 38 H 3.757767 5.755437 2.580371 4.747946 3.861790 39 H 3.374599 7.338624 4.597016 6.661379 5.778888 21 22 23 24 25 21 C 0.000000 22 C 3.556604 0.000000 23 C 6.005836 2.516813 0.000000 24 C 4.749233 2.414548 2.431938 0.000000 25 C 5.852320 2.842383 1.457052 1.348848 0.000000 26 H 6.711604 8.202014 9.814543 8.503926 9.423276 27 H 6.025239 8.845662 11.039112 9.570408 10.711822 28 H 6.935854 9.186265 10.873341 8.838683 10.050452 29 H 2.310618 4.997938 7.103663 5.331109 6.584833 30 H 1.966925 5.221472 7.679987 6.537292 7.614205 31 H 5.336862 2.029643 2.072405 3.690229 3.306935 32 H 2.719427 4.936592 7.277622 6.377848 7.323305 33 H 2.866556 3.551954 5.688184 5.070609 5.839096 34 H 3.246314 3.333001 4.715969 2.467856 3.815763 35 H 2.152961 4.763679 6.942961 5.256425 6.485729 36 H 2.217247 2.866349 4.918901 3.750853 4.730029 37 H 1.088108 3.241994 5.756660 4.948061 5.871567 38 H 5.007503 3.354000 3.435459 1.084463 2.132863 39 H 6.832099 3.924165 2.187771 2.126103 1.081886 26 27 28 29 30 26 H 0.000000 27 H 3.611907 0.000000 28 H 4.074830 4.065100 0.000000 29 H 7.769148 6.655564 6.682857 0.000000 30 H 7.707506 6.048891 7.565725 2.519023 0.000000 31 H 9.577520 10.437324 11.040559 6.905397 6.781802 32 H 4.881357 4.321516 6.428276 4.659828 3.457217 33 H 5.258640 5.761276 7.142542 5.041048 4.322960 34 H 7.281687 7.720600 6.829968 3.189939 4.898891 35 H 4.885072 4.482823 4.827688 2.940533 3.358199 36 H 8.596620 8.166086 8.481504 2.564199 3.222359 37 H 7.134548 6.509319 7.826071 3.234915 2.179537 38 H 8.394162 9.478564 8.307809 5.196172 6.763592 39 H 10.048051 11.517532 10.551188 7.387697 8.596214 31 32 33 34 35 31 H 0.000000 32 H 6.298795 0.000000 33 H 4.765521 1.787817 0.000000 34 H 5.281721 5.184702 4.506098 0.000000 35 H 6.649251 2.583451 3.048282 3.312341 0.000000 36 H 4.555537 4.821107 4.407379 2.806397 3.947936 37 H 4.740532 2.651529 2.589678 3.944696 3.025398 38 H 4.771137 6.704260 5.559469 2.107491 5.186379 39 H 4.219854 8.300891 6.813286 4.480140 7.319366 36 37 38 39 36 H 0.000000 37 H 2.396420 0.000000 38 H 4.087996 5.418386 0.000000 39 H 5.659624 6.915198 2.492088 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.738349 -1.141468 -0.830543 2 15 0 -4.636905 -0.044233 0.902469 3 8 0 -3.075916 -0.086578 0.412236 4 8 0 -1.143179 -1.299975 -0.782744 5 8 0 -3.205419 -2.566535 -0.274434 6 8 0 -5.400833 0.660928 -0.279354 7 8 0 -4.662253 1.058819 2.042644 8 8 0 1.556094 3.200695 0.869787 9 8 0 0.104239 2.928104 -1.316232 10 8 0 1.122847 0.068142 0.517884 11 8 0 -3.353294 -0.596717 -2.063638 12 8 0 -5.074976 -1.408566 1.305698 13 8 0 3.282728 0.127995 -1.640129 14 8 0 6.822881 -2.093312 0.203297 15 7 0 3.475400 0.162462 0.656594 16 7 0 5.042574 -0.951514 -0.666686 17 6 0 -0.260753 -0.335454 -1.404802 18 6 0 2.218528 0.911032 0.828160 19 6 0 0.225073 0.699042 -0.404676 20 6 0 2.068472 2.207393 0.000892 21 6 0 1.006678 1.842714 -1.066927 22 6 0 3.883886 -0.200723 -0.624795 23 6 0 5.824643 -1.425216 0.408851 24 6 0 4.168837 -0.278274 1.771625 25 6 0 5.286836 -1.029871 1.704021 26 1 0 -3.935611 -2.456011 0.396076 27 1 0 -4.904289 0.676021 -1.119811 28 1 0 -4.541412 0.677875 2.929060 29 1 0 0.860560 3.655858 0.357895 30 1 0 0.405412 3.400475 -2.106471 31 1 0 5.349442 -1.213640 -1.597211 32 1 0 -0.765463 0.150586 -2.246547 33 1 0 0.597139 -0.905299 -1.772509 34 1 0 2.188841 1.190402 1.885282 35 1 0 -0.626174 1.128171 0.140741 36 1 0 3.020246 2.526075 -0.438638 37 1 0 1.492589 1.515431 -1.983854 38 1 0 3.738401 0.029888 2.718103 39 1 0 5.806750 -1.354808 2.595415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3828304 0.0835151 0.0792626 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2823.9730529288 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45447495 A.U. after 13 cycles Convg = 0.3241D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014488157 RMS 0.002090876 Step number 52 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.82D-01 RLast= 4.92D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00078 0.00176 0.00254 0.00327 0.00470 Eigenvalues --- 0.00544 0.00601 0.00921 0.01164 0.01425 Eigenvalues --- 0.01713 0.02450 0.02599 0.02644 0.02665 Eigenvalues --- 0.02777 0.02811 0.02850 0.02937 0.03436 Eigenvalues --- 0.03682 0.03827 0.04220 0.04602 0.05226 Eigenvalues --- 0.05344 0.05450 0.05707 0.05861 0.06048 Eigenvalues --- 0.06234 0.06703 0.06797 0.07769 0.08018 Eigenvalues --- 0.08742 0.10971 0.12069 0.13897 0.14085 Eigenvalues --- 0.14785 0.15215 0.15344 0.15816 0.15946 Eigenvalues --- 0.15984 0.16000 0.16104 0.16260 0.16326 Eigenvalues --- 0.16592 0.16860 0.17427 0.17906 0.18596 Eigenvalues --- 0.18972 0.20114 0.21400 0.21527 0.22083 Eigenvalues --- 0.22426 0.22760 0.23580 0.23786 0.24149 Eigenvalues --- 0.24717 0.25020 0.25641 0.26612 0.26873 Eigenvalues --- 0.28243 0.28632 0.31129 0.33645 0.33853 Eigenvalues --- 0.34257 0.34312 0.34732 0.34886 0.36775 Eigenvalues --- 0.37889 0.38949 0.41882 0.44183 0.45941 Eigenvalues --- 0.48541 0.49303 0.50256 0.51159 0.51847 Eigenvalues --- 0.52351 0.53427 0.55004 0.57555 0.61027 Eigenvalues --- 0.61489 0.62452 0.66066 0.70296 0.75622 Eigenvalues --- 0.77592 0.79517 0.82180 0.93937 0.94412 Eigenvalues --- 0.95280 0.98172 0.98901 1.00086 1.03053 Eigenvalues --- 1.618071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24118 0.32083 -0.56201 Cosine: 0.881 > 0.840 Length: 1.019 GDIIS step was calculated using 3 of the last 26 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.14838249 RMS(Int)= 0.00991664 Iteration 2 RMS(Cart)= 0.01471935 RMS(Int)= 0.00042887 Iteration 3 RMS(Cart)= 0.00033920 RMS(Int)= 0.00027664 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00027664 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.14584 0.00372 -0.00690 -0.01167 -0.01857 3.12727 R2 3.03063 -0.01229 0.00504 -0.00643 -0.00139 3.02923 R3 3.02252 -0.01055 0.00693 0.00836 0.01529 3.03780 R4 2.80001 0.00378 0.00225 0.00667 0.00892 2.80892 R5 3.09293 0.00286 0.00765 0.01765 0.02531 3.11823 R6 2.97447 0.00957 -0.01090 -0.01163 -0.02253 2.95194 R7 2.99828 0.00558 -0.00625 -0.00368 -0.00993 2.98835 R8 2.81303 0.00003 0.00136 0.00043 0.00179 2.81482 R9 2.73582 -0.00021 -0.00029 0.00087 0.00058 2.73640 R10 1.88498 -0.00202 0.00240 -0.00153 0.00087 1.88585 R11 1.84493 0.00411 0.00182 0.00851 0.01033 1.85526 R12 1.83747 -0.00035 -0.00013 -0.00055 -0.00068 1.83678 R13 2.67525 -0.00029 -0.00062 -0.00298 -0.00360 2.67166 R14 1.84476 0.00091 -0.00022 0.00066 0.00043 1.84519 R15 2.70872 -0.00246 0.00270 0.00056 0.00327 2.71199 R16 1.83052 0.00059 -0.00020 0.00035 0.00014 1.83066 R17 2.67732 -0.00092 -0.00030 -0.00477 -0.00513 2.67219 R18 2.70907 -0.00068 0.00198 0.00117 0.00289 2.71196 R19 2.31470 -0.00084 0.00086 0.00152 0.00238 2.31708 R20 2.30290 -0.00025 0.00009 -0.00007 0.00002 2.30291 R21 2.78343 -0.00034 0.00241 0.00579 0.00820 2.79163 R22 2.63257 0.00301 -0.00323 -0.00317 -0.00639 2.62618 R23 2.61739 -0.00039 0.00079 0.00043 0.00123 2.61861 R24 2.61029 -0.00115 0.00111 0.00018 0.00129 2.61157 R25 2.66766 0.00102 -0.00136 -0.00080 -0.00217 2.66549 R26 1.91670 -0.00003 0.00001 0.00008 0.00009 1.91679 R27 2.86993 0.00016 0.00069 0.00059 0.00128 2.87122 R28 2.06966 -0.00018 0.00041 0.00012 0.00053 2.07020 R29 2.06656 -0.00127 0.00063 -0.00132 -0.00069 2.06587 R30 2.91988 0.00001 -0.00011 -0.00081 -0.00069 2.91919 R31 2.06701 0.00007 -0.00032 -0.00078 -0.00109 2.06592 R32 2.90149 0.00077 -0.00106 0.00155 0.00033 2.90182 R33 2.07548 -0.00023 -0.00038 -0.00067 -0.00105 2.07443 R34 2.92794 -0.00115 0.00058 0.00138 0.00218 2.93012 R35 2.07062 0.00065 -0.00029 0.00101 0.00072 2.07134 R36 2.05623 0.00103 -0.00122 -0.00058 -0.00180 2.05442 R37 2.75343 -0.00081 0.00089 0.00032 0.00119 2.75462 R38 2.54895 -0.00011 -0.00019 -0.00016 -0.00035 2.54861 R39 2.04934 -0.00004 0.00000 -0.00001 -0.00001 2.04933 R40 2.04447 -0.00017 0.00015 0.00004 0.00019 2.04466 A1 1.81530 -0.00154 0.00822 0.01568 0.02383 1.83913 A2 1.81915 0.00436 0.00360 -0.00196 0.00162 1.82078 A3 1.87985 0.00043 -0.00988 0.00001 -0.01007 1.86978 A4 1.76403 0.00024 -0.00269 -0.00593 -0.00863 1.75540 A5 2.06457 -0.00214 0.00579 0.00497 0.01068 2.07525 A6 2.08947 -0.00074 -0.00309 -0.00998 -0.01310 2.07637 A7 1.82304 -0.00167 -0.00207 -0.00128 -0.00328 1.81977 A8 1.82189 -0.00148 0.00509 0.00311 0.00819 1.83008 A9 1.91569 0.00439 -0.01095 -0.01551 -0.02640 1.88929 A10 1.79297 0.00086 -0.00453 -0.00890 -0.01343 1.77954 A11 2.06140 -0.00085 0.01191 0.02207 0.03399 2.09540 A12 2.02398 -0.00158 0.00017 -0.00075 -0.00062 2.02336 A13 2.01906 0.01449 -0.02847 -0.04107 -0.06955 1.94951 A14 2.12658 -0.00423 0.00747 0.01220 0.01967 2.14625 A15 1.92705 0.00125 -0.00620 -0.01789 -0.02409 1.90296 A16 1.98936 -0.00516 0.00300 -0.01698 -0.01398 1.97538 A17 1.96141 -0.00209 0.00552 -0.00109 0.00443 1.96584 A18 1.83711 0.00047 -0.00016 -0.00037 -0.00053 1.83658 A19 1.89167 -0.00014 -0.00001 -0.00268 -0.00270 1.88898 A20 1.94274 0.00040 0.00228 0.00745 0.00713 1.94987 A21 2.08271 0.00187 0.00135 0.00230 0.00354 2.08625 A22 2.08882 -0.00143 -0.00035 -0.00065 -0.00110 2.08772 A23 2.10683 -0.00046 -0.00012 -0.00067 -0.00083 2.10599 A24 2.24465 0.00033 -0.00053 -0.00055 -0.00110 2.24355 A25 2.00654 -0.00001 -0.00061 -0.00020 -0.00084 2.00570 A26 2.03158 -0.00032 0.00102 0.00061 0.00160 2.03317 A27 1.94533 0.00149 -0.00281 -0.00248 -0.00528 1.94005 A28 1.92305 -0.00077 0.00186 0.00068 0.00255 1.92559 A29 1.84988 -0.00114 0.00135 -0.00306 -0.00171 1.84817 A30 1.92971 -0.00069 0.00240 -0.00113 0.00129 1.93099 A31 1.90226 0.00083 -0.00111 0.00529 0.00417 1.90643 A32 1.91170 0.00028 -0.00184 0.00076 -0.00108 1.91062 A33 1.90928 0.00020 0.00120 0.00652 0.00807 1.91735 A34 1.88261 -0.00036 -0.00025 0.00110 -0.00008 1.88254 A35 1.92050 0.00022 -0.00126 -0.00411 -0.00511 1.91538 A36 2.03409 0.00074 -0.00024 -0.00104 -0.00087 2.03322 A37 1.83955 -0.00068 -0.00081 -0.00405 -0.00503 1.83453 A38 1.87603 -0.00012 0.00124 0.00102 0.00236 1.87839 A39 1.90112 0.00132 -0.00215 0.00366 0.00195 1.90307 A40 1.86145 -0.00006 0.00275 0.00788 0.00939 1.87084 A41 1.91532 -0.00073 -0.00070 -0.00591 -0.00634 1.90898 A42 1.96729 -0.00122 0.00117 -0.00454 -0.00277 1.96452 A43 1.92329 0.00014 -0.00130 -0.00386 -0.00545 1.91785 A44 1.89411 0.00052 0.00035 0.00293 0.00340 1.89751 A45 1.87047 -0.00022 -0.00021 0.00010 -0.00005 1.87042 A46 1.91783 -0.00055 0.00055 0.00047 0.00115 1.91898 A47 1.93533 0.00041 -0.00085 0.00044 -0.00054 1.93480 A48 1.81117 0.00057 0.00044 0.00146 0.00126 1.81244 A49 1.95457 -0.00014 -0.00025 -0.00143 -0.00136 1.95321 A50 1.96846 -0.00009 0.00039 -0.00094 -0.00032 1.96814 A51 1.89500 0.00071 -0.00146 -0.00164 -0.00258 1.89242 A52 1.95313 -0.00061 0.00047 -0.00184 -0.00110 1.95204 A53 1.94157 0.00011 -0.00163 -0.00187 -0.00372 1.93785 A54 1.79970 -0.00042 0.00168 0.00639 0.00696 1.80667 A55 1.94631 -0.00016 0.00184 0.00059 0.00257 1.94888 A56 1.92360 0.00033 -0.00062 -0.00108 -0.00138 1.92222 A57 2.15146 -0.00002 0.00104 -0.00028 0.00075 2.15221 A58 2.13225 0.00058 -0.00210 -0.00113 -0.00325 2.12900 A59 1.99936 -0.00056 0.00106 0.00141 0.00250 2.00186 A60 2.10512 -0.00034 0.00086 0.00036 0.00121 2.10633 A61 2.21559 0.00010 -0.00054 -0.00004 -0.00058 2.21502 A62 1.96244 0.00024 -0.00033 -0.00032 -0.00066 1.96178 A63 2.15547 0.00054 -0.00044 0.00012 -0.00030 2.15517 A64 1.99706 -0.00008 -0.00040 -0.00009 -0.00050 1.99656 A65 2.13065 -0.00046 0.00084 -0.00004 0.00079 2.13144 A66 2.09633 -0.00008 0.00025 -0.00005 0.00020 2.09654 A67 2.06407 0.00019 -0.00054 -0.00013 -0.00068 2.06340 A68 2.12278 -0.00010 0.00029 0.00018 0.00047 2.12325 D1 -2.84948 -0.00368 -0.03344 -0.10662 -0.14013 -2.98962 D2 -1.00793 -0.00249 -0.03246 -0.10847 -0.14094 -1.14887 D3 1.22883 -0.00049 -0.03970 -0.12159 -0.16122 1.06761 D4 -1.44241 0.00097 0.04932 0.03582 0.08498 -1.35743 D5 2.95796 -0.00333 0.04398 0.03536 0.07933 3.03729 D6 0.64081 -0.00090 0.04620 0.05065 0.09703 0.73783 D7 0.47901 0.00244 -0.01138 0.11349 0.10215 0.58116 D8 2.35879 0.00213 -0.00243 0.12777 0.12527 2.48407 D9 -1.62239 -0.00119 0.00068 0.12134 0.12203 -1.50036 D10 -1.23642 0.00205 0.04864 0.03219 0.08079 -1.15563 D11 -3.11299 0.00222 0.05248 0.04124 0.09374 -3.01925 D12 0.98992 0.00256 0.05525 0.04896 0.10422 1.09415 D13 0.30486 0.00418 0.11439 0.14091 0.25521 0.56007 D14 2.20273 0.00233 0.11762 0.14076 0.25838 2.46111 D15 -1.82868 0.00034 0.12254 0.14798 0.27060 -1.55807 D16 -1.62641 -0.00231 0.02421 0.01048 0.03465 -1.59175 D17 2.75803 -0.00031 0.02631 0.01395 0.04027 2.79831 D18 0.48323 0.00122 0.01421 -0.00725 0.00698 0.49022 D19 1.66894 -0.00047 -0.00199 -0.02933 -0.03132 1.63762 D20 -0.48015 -0.00008 -0.00447 -0.02664 -0.03110 -0.51125 D21 -2.54691 0.00064 -0.00402 -0.02615 -0.03017 -2.57708 D22 -2.37425 -0.00013 0.00488 0.01298 0.01820 -2.35605 D23 -0.41720 0.00016 0.00555 0.01496 0.02020 -0.39700 D24 1.77084 -0.00006 0.00585 0.01440 0.02024 1.79107 D25 -2.60458 -0.00045 -0.00199 -0.01197 -0.01440 -2.61898 D26 1.70375 -0.00003 -0.00343 -0.01773 -0.02070 1.68306 D27 -0.45649 -0.00009 -0.00175 -0.01357 -0.01535 -0.47183 D28 -2.26530 -0.00109 0.02290 0.05978 0.08277 -2.18253 D29 -0.03685 -0.00027 0.02325 0.06366 0.08714 0.05029 D30 2.00479 -0.00050 0.02390 0.06326 0.08713 2.09191 D31 2.45039 -0.00075 -0.02236 -0.07497 -0.09742 2.35297 D32 0.32253 -0.00001 -0.02416 -0.07626 -0.10081 0.22172 D33 -1.72588 -0.00021 -0.02575 -0.08105 -0.10674 -1.83262 D34 1.20723 -0.00050 0.01123 -0.00824 0.00267 1.20990 D35 -0.93332 -0.00073 0.01075 -0.01428 -0.00323 -0.93655 D36 -3.01166 -0.00051 0.00991 -0.01202 -0.00207 -3.01373 D37 -1.82963 -0.00026 0.00278 -0.01881 -0.01638 -1.84601 D38 2.31299 -0.00049 0.00230 -0.02485 -0.02227 2.29073 D39 0.23466 -0.00027 0.00146 -0.02258 -0.02111 0.21355 D40 0.06566 0.00008 -0.01099 -0.01219 -0.02320 0.04246 D41 -3.09217 0.00037 -0.01098 -0.01202 -0.02303 -3.11520 D42 3.10142 -0.00022 -0.00247 -0.00151 -0.00397 3.09745 D43 -0.05641 0.00007 -0.00246 -0.00133 -0.00380 -0.06021 D44 3.07765 0.00006 0.00756 0.01167 0.01919 3.09683 D45 -0.06273 -0.00017 0.00994 0.01228 0.02217 -0.04055 D46 0.04226 0.00016 -0.00112 0.00077 -0.00034 0.04191 D47 -3.09812 -0.00007 0.00126 0.00138 0.00265 -3.09547 D48 -3.11750 0.00017 0.00445 0.00220 0.00664 -3.11086 D49 0.04014 -0.00011 0.00440 0.00203 0.00643 0.04657 D50 -0.00855 0.00022 -0.00150 -0.00299 -0.00449 -0.01304 D51 -3.13410 -0.00007 -0.00155 -0.00317 -0.00469 -3.13880 D52 3.12863 0.00021 -0.00395 -0.00309 -0.00703 3.12160 D53 -0.00540 -0.00005 -0.00245 -0.00181 -0.00425 -0.00965 D54 0.02008 0.00016 0.00209 0.00218 0.00428 0.02436 D55 -3.11395 -0.00010 0.00359 0.00346 0.00706 -3.10689 D56 1.21500 -0.00014 0.00417 -0.03453 -0.02990 1.18510 D57 -3.00583 -0.00009 0.00689 -0.02509 -0.01861 -3.02444 D58 -0.88701 -0.00016 0.00721 -0.02720 -0.02002 -0.90703 D59 -2.92290 -0.00057 0.00633 -0.03620 -0.02942 -2.95232 D60 -0.86055 -0.00052 0.00905 -0.02676 -0.01813 -0.87868 D61 1.25828 -0.00059 0.00937 -0.02887 -0.01954 1.23874 D62 -0.82068 -0.00012 0.00485 -0.03259 -0.02729 -0.84796 D63 1.24168 -0.00007 0.00757 -0.02315 -0.01599 1.22568 D64 -2.92269 -0.00014 0.00789 -0.02526 -0.01740 -2.94009 D65 1.77160 -0.00025 -0.01169 -0.02358 -0.03535 1.73625 D66 -0.25731 0.00020 -0.01243 -0.02483 -0.03722 -0.29452 D67 -2.38551 0.00003 -0.01305 -0.02384 -0.03689 -2.42240 D68 -2.35721 0.00025 -0.01047 -0.01478 -0.02531 -2.38252 D69 1.89707 0.00071 -0.01121 -0.01603 -0.02717 1.86990 D70 -0.23113 0.00053 -0.01182 -0.01504 -0.02685 -0.25798 D71 -0.29869 -0.00025 -0.01074 -0.01987 -0.03055 -0.32925 D72 -2.32760 0.00020 -0.01148 -0.02112 -0.03242 -2.36001 D73 1.82739 0.00002 -0.01209 -0.02013 -0.03209 1.79530 D74 -2.53892 0.00089 0.01432 0.05614 0.07061 -2.46831 D75 -0.46469 0.00029 0.01508 0.05656 0.07175 -0.39294 D76 1.59903 0.00037 0.01617 0.05923 0.07538 1.67441 D77 1.65879 0.00001 0.01452 0.04915 0.06369 1.72248 D78 -2.55017 -0.00059 0.01527 0.04957 0.06483 -2.48534 D79 -0.48645 -0.00051 0.01637 0.05224 0.06847 -0.41798 D80 -0.47653 0.00026 0.01515 0.05498 0.07004 -0.40649 D81 1.59770 -0.00033 0.01591 0.05540 0.07118 1.66887 D82 -2.62177 -0.00025 0.01700 0.05807 0.07481 -2.54696 D83 0.46639 0.00017 -0.00218 -0.01922 -0.02143 0.44496 D84 -1.56696 -0.00014 -0.00164 -0.02007 -0.02184 -1.58880 D85 2.63669 0.00011 -0.00441 -0.02377 -0.02805 2.60865 D86 2.46169 -0.00002 -0.00196 -0.01816 -0.02035 2.44134 D87 0.42835 -0.00034 -0.00142 -0.01901 -0.02076 0.40759 D88 -1.65119 -0.00008 -0.00419 -0.02271 -0.02697 -1.67815 D89 -1.70256 0.00013 -0.00178 -0.01947 -0.02137 -1.72393 D90 2.54728 -0.00019 -0.00123 -0.02032 -0.02178 2.52550 D91 0.46774 0.00007 -0.00401 -0.02402 -0.02798 0.43976 D92 3.13573 -0.00004 0.00016 0.00239 0.00256 3.13829 D93 -0.00596 -0.00017 0.00099 0.00029 0.00129 -0.00468 D94 -0.01401 0.00024 -0.00145 0.00102 -0.00042 -0.01442 D95 3.12749 0.00011 -0.00061 -0.00108 -0.00169 3.12579 D96 -0.00397 -0.00034 0.00318 -0.00063 0.00255 -0.00143 D97 3.13772 -0.00020 0.00232 0.00155 0.00387 3.14159 D98 3.13631 -0.00009 0.00063 -0.00128 -0.00067 3.13564 D99 -0.00518 0.00005 -0.00024 0.00090 0.00065 -0.00452 Item Value Threshold Converged? Maximum Force 0.014488 0.002500 NO RMS Force 0.002091 0.001667 NO Maximum Displacement 0.779652 0.010000 NO RMS Displacement 0.154951 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.735085 0.000000 3 O 1.654879 1.650098 0.000000 4 O 1.603002 4.081710 2.591311 0.000000 5 O 1.607537 3.148089 2.576632 2.469778 0.000000 6 O 3.127987 1.562101 2.536389 4.586248 3.881851 7 O 4.059679 1.581368 2.561562 5.148855 4.573428 8 O 6.392232 7.088272 5.748631 5.528036 7.554695 9 O 5.039699 5.948535 4.681754 4.470781 6.524386 10 O 4.224080 5.775253 4.158388 2.930262 5.032121 11 O 1.486418 3.094033 2.529259 2.661265 2.666100 12 O 3.132660 1.489537 2.545752 4.482909 2.733072 13 O 6.032992 8.170942 6.538220 4.540906 6.955117 14 O 9.508284 11.648571 10.031318 7.911817 9.829962 15 N 6.431220 8.141105 6.522037 4.953205 7.120158 16 N 7.625177 9.783462 8.137718 6.030508 8.202199 17 C 2.681962 4.916047 3.347954 1.448042 3.873850 18 C 5.589439 6.979528 5.402604 4.300693 6.444945 19 C 3.507257 5.064243 3.458695 2.448161 4.699686 20 C 5.924452 7.160449 5.650056 4.807258 7.073920 21 C 4.805593 6.221168 4.719870 3.815914 6.132627 22 C 6.546132 8.587366 6.937593 4.990246 7.287474 23 C 8.517612 10.563262 8.939776 6.927960 8.922157 24 C 7.363284 8.946513 7.377972 5.906847 7.839129 25 C 8.321690 10.081859 8.502466 6.800071 8.680027 26 H 2.150887 2.601275 2.533561 3.269055 0.997949 27 H 2.643198 2.147412 2.544245 4.071399 3.599285 28 H 4.533251 2.151404 3.010963 5.512347 4.799884 29 H 6.175894 6.707985 5.467557 5.497484 7.465877 30 H 5.729505 6.713243 5.501628 5.157170 7.256702 31 H 7.931629 10.240026 8.601399 6.348258 8.527445 32 H 2.783799 4.902665 3.508556 2.097411 4.196758 33 H 3.488054 5.913593 4.346345 2.039338 4.427307 34 H 6.111762 7.159782 5.679392 4.952511 6.859208 35 H 3.230316 4.220058 2.705054 2.646821 4.473478 36 H 6.831823 8.200973 6.678790 5.632650 7.988852 37 H 5.122141 6.863473 5.350027 4.024371 6.441742 38 H 7.449695 8.733147 7.244089 6.117488 7.877319 39 H 9.128165 10.781295 9.247333 7.644215 9.368866 6 7 8 9 10 6 O 0.000000 7 O 2.442274 0.000000 8 O 7.569171 6.839043 0.000000 9 O 5.931623 6.007091 2.633192 0.000000 10 O 6.507826 6.155826 3.158272 3.532211 0.000000 11 O 2.693956 4.441507 7.028883 5.169621 5.243339 12 O 2.643808 2.603736 8.142346 7.190235 6.408209 13 O 8.499491 8.754799 4.343442 4.238178 3.057738 14 O 12.346665 12.215573 7.501204 8.510020 6.133200 15 N 8.840469 8.466762 3.610271 4.778956 2.366630 16 N 10.340337 10.355105 5.642073 6.299641 4.243820 17 C 5.180206 5.756484 4.596119 3.318985 2.406363 18 C 7.672274 7.159085 2.382085 3.619775 1.414060 19 C 5.510093 5.498975 3.128467 2.410564 1.435108 20 C 7.591462 7.222404 1.413779 2.473803 2.392875 21 C 6.429294 6.484401 2.428757 1.435125 2.391700 22 C 9.109945 9.096328 4.394460 4.944242 3.013054 23 C 11.272691 11.070774 6.315570 7.379477 4.961451 24 C 9.807211 9.203526 4.448440 6.022068 3.327627 25 C 10.937879 10.433324 5.705039 7.177191 4.489503 26 H 3.523238 3.998274 7.923915 6.961045 5.601651 27 H 0.981762 3.249565 7.430811 5.580226 6.214224 28 H 3.304037 0.971982 7.048921 6.555673 6.310980 29 H 7.027674 6.409053 0.976433 1.965139 3.567020 30 H 6.526832 6.796416 3.170589 0.968744 4.299586 31 H 10.684312 10.908288 6.328399 6.671673 4.918264 32 H 4.828137 5.772918 4.976135 3.114484 3.355211 33 H 6.192406 6.805707 4.958405 3.921496 2.562095 34 H 7.997971 7.146154 2.346215 4.204598 2.058925 35 H 4.731621 4.476504 3.174449 2.411855 2.076031 36 H 8.555238 8.287184 2.074517 3.082245 3.256566 37 H 6.937691 7.294786 3.307421 2.088374 2.960006 38 H 9.704319 8.838195 4.273767 6.152371 3.425614 39 H 11.729091 11.080429 6.467364 8.126021 5.340963 11 12 13 14 15 11 O 0.000000 12 O 3.706038 0.000000 13 O 6.574038 8.860609 0.000000 14 O 10.403571 11.951743 4.567103 0.000000 15 N 7.367249 8.720696 2.303568 4.062423 0.000000 16 N 8.400029 10.257135 2.282188 2.286704 2.333702 17 C 3.240149 5.622881 3.403493 7.341762 4.204684 18 C 6.511435 7.698963 2.803871 5.538866 1.477268 19 C 4.223473 5.934121 3.271032 7.157441 3.438465 20 C 6.550795 8.124778 2.931418 6.408556 2.569973 21 C 5.204146 7.258370 2.883898 7.116629 3.437644 22 C 7.301084 9.173837 1.226147 3.592285 1.389716 23 C 9.439004 10.929054 3.614223 1.218650 2.846616 24 C 8.439801 9.389210 3.547263 3.577686 1.385710 25 C 9.386946 10.431162 4.065574 2.396599 2.408549 26 H 3.073444 1.832864 7.770596 10.627107 7.776841 27 H 1.841983 3.115763 7.924474 11.864666 8.488072 28 H 5.138796 2.697047 9.091152 12.274262 8.568619 29 H 6.641585 7.884114 4.729702 8.282231 4.376870 30 H 5.673648 7.985297 4.390747 8.743841 5.241342 31 H 8.575539 10.715594 2.461759 2.488931 3.236577 32 H 2.799845 5.759369 3.915209 8.140331 5.057103 33 H 4.029832 6.488949 2.663322 6.466662 3.784128 34 H 7.139478 7.840892 3.843677 5.919903 2.054142 35 H 3.964452 5.212410 4.350055 8.118210 4.266287 36 H 7.373904 9.170661 2.742181 6.005921 2.647453 37 H 5.363256 7.852172 2.280554 6.781098 3.566652 38 H 8.610446 9.159350 4.381686 4.511225 2.082681 39 H 10.266221 11.050399 5.147313 2.701355 3.391233 16 17 18 19 20 16 N 0.000000 17 C 5.243785 0.000000 18 C 3.704038 3.531361 0.000000 19 C 5.053637 1.519382 2.358190 0.000000 20 C 4.389435 3.707838 1.544769 2.423849 0.000000 21 C 4.903396 2.540993 2.436570 1.535579 1.550553 22 C 1.381986 4.076196 2.477412 3.722964 3.085938 23 C 1.410518 6.319164 4.322682 6.014144 5.236148 24 C 2.675657 5.382416 2.475046 4.606091 3.699783 25 C 2.383599 6.308539 3.738915 5.738555 4.864844 26 H 9.019829 4.629503 6.992762 5.267105 7.603069 27 H 9.822010 4.589460 7.402866 5.130059 7.288840 28 H 10.529524 6.214492 7.283716 5.861063 7.495402 29 H 6.305548 4.527492 3.090811 3.130127 1.917656 30 H 6.512022 3.895609 4.246923 3.199444 2.928210 31 H 1.014323 5.511652 4.498507 5.538697 5.002938 32 H 5.966660 1.095500 4.332843 2.163783 4.158591 33 H 4.392497 1.093211 3.505946 2.144247 3.829479 34 H 4.385116 4.382329 1.093238 3.091744 2.145720 35 H 6.074432 2.155955 2.982760 1.097740 2.953694 36 H 4.032714 4.423957 2.202602 3.340582 1.096107 37 H 4.502978 2.597619 2.980616 2.184585 2.178682 38 H 3.757187 5.719782 2.581189 4.762639 3.855318 39 H 3.373465 7.263017 4.601009 6.659204 5.770063 21 22 23 24 25 21 C 0.000000 22 C 3.537176 0.000000 23 C 5.987282 2.515722 0.000000 24 C 4.742439 2.411597 2.432478 0.000000 25 C 5.840427 2.839800 1.457684 1.348664 0.000000 26 H 6.706017 8.065805 9.689798 8.440588 9.339176 27 H 6.008040 8.618518 10.824381 9.528755 10.607764 28 H 6.922839 9.310267 11.133569 9.172306 10.393559 29 H 2.305665 5.000051 7.102130 5.331947 6.583696 30 H 1.966701 5.219121 7.666625 6.525556 7.599654 31 H 5.309866 2.029763 2.072397 3.689605 3.306801 32 H 2.725698 4.796372 7.147597 6.314731 7.234561 33 H 2.860027 3.366110 5.521613 4.958869 5.706051 34 H 3.259928 3.331176 4.712840 2.463380 3.810789 35 H 2.155225 4.740804 6.950566 5.305688 6.523475 36 H 2.218341 2.885102 4.907740 3.734386 4.710372 37 H 1.087155 3.232629 5.741872 4.946462 5.863623 38 H 5.007003 3.350642 3.436281 1.084458 2.133154 39 H 6.822591 3.921643 2.187991 2.126297 1.081986 26 27 28 29 30 26 H 0.000000 27 H 3.480924 0.000000 28 H 4.137905 4.101344 0.000000 29 H 7.796638 6.892876 6.722488 0.000000 30 H 7.733769 6.106429 7.401077 2.487281 0.000000 31 H 9.401396 10.089564 11.146249 6.904080 6.774092 32 H 4.911367 4.118196 6.378131 4.706957 3.517485 33 H 5.289582 5.551561 7.219378 5.036182 4.359868 34 H 7.289622 7.855100 7.143429 3.195050 4.895395 35 H 4.853890 4.503258 4.844121 2.993799 3.339601 36 H 8.576599 8.195097 8.581688 2.569853 3.221812 37 H 7.125707 6.385145 7.788096 3.221458 2.177795 38 H 8.367584 9.533201 8.713590 5.197471 6.751192 39 H 9.979785 11.449354 10.959726 7.386803 8.580176 31 32 33 34 35 31 H 0.000000 32 H 6.114718 0.000000 33 H 4.556668 1.787066 0.000000 34 H 5.279752 5.204139 4.474263 0.000000 35 H 6.608757 2.572921 3.048649 3.411438 0.000000 36 H 4.565851 4.797467 4.338961 2.794958 3.987107 37 H 4.718258 2.622926 2.581573 3.961351 3.013713 38 H 4.770387 6.676721 5.480470 2.101155 5.262615 39 H 4.219707 8.224445 6.692344 4.474834 7.370906 36 37 38 39 36 H 0.000000 37 H 2.390390 0.000000 38 H 4.066341 5.421933 0.000000 39 H 5.634774 6.908458 2.493116 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.670224 -1.230181 -0.643477 2 15 0 -4.668037 0.008064 0.755159 3 8 0 -3.044767 -0.061969 0.467209 4 8 0 -1.070180 -1.327148 -0.635160 5 8 0 -3.053278 -2.610293 0.086411 6 8 0 -5.278181 0.496302 -0.597433 7 8 0 -4.861576 1.276889 1.678930 8 8 0 1.617877 3.283480 0.805550 9 8 0 0.079774 2.941104 -1.304122 10 8 0 1.103639 0.172022 0.635052 11 8 0 -3.361513 -0.868995 -1.908824 12 8 0 -5.094741 -1.294043 1.339248 13 8 0 3.144701 0.032972 -1.637499 14 8 0 6.764878 -2.129602 0.116361 15 7 0 3.470205 0.189174 0.637599 16 7 0 4.951437 -1.008585 -0.710543 17 6 0 -0.218864 -0.364417 -1.302421 18 6 0 2.242261 0.984950 0.840612 19 6 0 0.221179 0.732805 -0.347964 20 6 0 2.086967 2.248047 -0.035048 21 6 0 0.988399 1.857999 -1.057410 22 6 0 3.801416 -0.245443 -0.640179 23 6 0 5.787726 -1.437045 0.341409 24 6 0 4.222304 -0.201283 1.733995 25 6 0 5.326951 -0.969633 1.642968 26 1 0 -3.842312 -2.457469 0.677996 27 1 0 -4.774110 0.189254 -1.381965 28 1 0 -4.818961 1.060412 2.625540 29 1 0 0.902425 3.717816 0.302656 30 1 0 0.368157 3.401951 -2.105945 31 1 0 5.197713 -1.325475 -1.642090 32 1 0 -0.734014 0.062218 -2.170018 33 1 0 0.658856 -0.922989 -1.638150 34 1 0 2.281561 1.308423 1.884158 35 1 0 -0.654601 1.165140 0.153165 36 1 0 3.030913 2.532022 -0.514397 37 1 0 1.443567 1.512252 -1.982173 38 1 0 3.847738 0.159643 2.685563 39 1 0 5.892389 -1.257201 2.519483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3882928 0.0849542 0.0793863 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2834.7058192990 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45477393 A.U. after 13 cycles Convg = 0.8713D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033122094 RMS 0.003486544 Step number 53 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.03D-01 RLast= 7.07D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00097 0.00227 0.00310 0.00391 0.00467 Eigenvalues --- 0.00583 0.00612 0.01160 0.01241 0.01430 Eigenvalues --- 0.01722 0.02457 0.02598 0.02640 0.02665 Eigenvalues --- 0.02780 0.02785 0.02838 0.02958 0.03419 Eigenvalues --- 0.03687 0.03942 0.04235 0.04615 0.05242 Eigenvalues --- 0.05341 0.05442 0.05710 0.05842 0.06060 Eigenvalues --- 0.06221 0.06688 0.06760 0.07757 0.07955 Eigenvalues --- 0.08720 0.11058 0.12050 0.14016 0.14203 Eigenvalues --- 0.14665 0.15249 0.15390 0.15810 0.15953 Eigenvalues --- 0.15982 0.15998 0.16111 0.16221 0.16315 Eigenvalues --- 0.16543 0.16837 0.17406 0.18039 0.18581 Eigenvalues --- 0.18998 0.20126 0.21511 0.21891 0.22229 Eigenvalues --- 0.22450 0.22820 0.23727 0.24090 0.24637 Eigenvalues --- 0.24909 0.25312 0.25659 0.26785 0.28138 Eigenvalues --- 0.28526 0.28972 0.31148 0.33646 0.33848 Eigenvalues --- 0.34256 0.34313 0.34657 0.34869 0.36737 Eigenvalues --- 0.37867 0.38917 0.41718 0.44137 0.46021 Eigenvalues --- 0.48541 0.49306 0.50341 0.51170 0.51839 Eigenvalues --- 0.52316 0.53566 0.55050 0.57444 0.61026 Eigenvalues --- 0.61610 0.62481 0.66147 0.69456 0.75406 Eigenvalues --- 0.77632 0.79747 0.82097 0.93936 0.94176 Eigenvalues --- 0.95239 0.96768 0.98606 1.00019 1.02838 Eigenvalues --- 1.237281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.799 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.08565276 RMS(Int)= 0.00210654 Iteration 2 RMS(Cart)= 0.00402979 RMS(Int)= 0.00001251 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00001195 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001195 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12727 0.00867 0.00000 0.00115 0.00115 3.12842 R2 3.02923 -0.01577 0.00000 -0.00888 -0.00888 3.02035 R3 3.03780 -0.01475 0.00000 -0.00772 -0.00772 3.03009 R4 2.80892 0.00469 0.00000 0.00253 0.00253 2.81145 R5 3.11823 0.00846 0.00000 0.00157 0.00157 3.11980 R6 2.95194 0.01323 0.00000 0.01002 0.01002 2.96196 R7 2.98835 0.00899 0.00000 0.00598 0.00598 2.99433 R8 2.81482 0.00008 0.00000 -0.00032 -0.00032 2.81449 R9 2.73640 0.00017 0.00000 0.00017 0.00017 2.73658 R10 1.88585 -0.00329 0.00000 -0.00207 -0.00207 1.88378 R11 1.85526 0.00819 0.00000 0.00636 0.00636 1.86162 R12 1.83678 -0.00038 0.00000 0.00000 0.00000 1.83678 R13 2.67166 0.00037 0.00000 0.00165 0.00165 2.67331 R14 1.84519 0.00090 0.00000 0.00135 0.00135 1.84654 R15 2.71199 -0.00297 0.00000 -0.00507 -0.00507 2.70692 R16 1.83066 0.00074 0.00000 0.00062 0.00062 1.83128 R17 2.67219 -0.00086 0.00000 0.00013 0.00012 2.67231 R18 2.71196 -0.00097 0.00000 -0.00125 -0.00126 2.71070 R19 2.31708 -0.00123 0.00000 -0.00086 -0.00086 2.31622 R20 2.30291 -0.00033 0.00000 -0.00029 -0.00029 2.30263 R21 2.79163 -0.00077 0.00000 -0.00285 -0.00285 2.78878 R22 2.62618 0.00397 0.00000 0.00422 0.00423 2.63041 R23 2.61861 -0.00051 0.00000 -0.00048 -0.00048 2.61813 R24 2.61157 -0.00167 0.00000 -0.00128 -0.00128 2.61029 R25 2.66549 0.00165 0.00000 0.00199 0.00199 2.66748 R26 1.91679 -0.00005 0.00000 0.00014 0.00014 1.91693 R27 2.87122 0.00062 0.00000 -0.00007 -0.00007 2.87115 R28 2.07020 -0.00014 0.00000 -0.00029 -0.00029 2.06991 R29 2.06587 -0.00153 0.00000 -0.00228 -0.00228 2.06359 R30 2.91919 -0.00024 0.00000 -0.00219 -0.00219 2.91700 R31 2.06592 0.00015 0.00000 0.00032 0.00032 2.06624 R32 2.90182 0.00120 0.00000 0.00240 0.00241 2.90423 R33 2.07443 -0.00040 0.00000 -0.00019 -0.00019 2.07424 R34 2.93012 -0.00098 0.00000 -0.00186 -0.00185 2.92827 R35 2.07134 0.00070 0.00000 0.00073 0.00073 2.07207 R36 2.05442 0.00150 0.00000 0.00252 0.00252 2.05694 R37 2.75462 -0.00103 0.00000 -0.00073 -0.00073 2.75389 R38 2.54861 -0.00008 0.00000 -0.00004 -0.00004 2.54856 R39 2.04933 -0.00006 0.00000 0.00009 0.00009 2.04942 R40 2.04466 -0.00023 0.00000 -0.00013 -0.00013 2.04452 A1 1.83913 -0.00391 0.00000 -0.00619 -0.00617 1.83296 A2 1.82078 0.00351 0.00000 -0.00491 -0.00490 1.81588 A3 1.86978 0.00589 0.00000 0.02112 0.02112 1.89090 A4 1.75540 0.00111 0.00000 0.01184 0.01185 1.76725 A5 2.07525 -0.00550 0.00000 -0.01799 -0.01797 2.05727 A6 2.07637 -0.00077 0.00000 -0.00418 -0.00419 2.07218 A7 1.81977 0.00432 0.00000 0.00442 0.00442 1.82419 A8 1.83008 -0.00381 0.00000 -0.00565 -0.00566 1.82442 A9 1.88929 0.00289 0.00000 0.00076 0.00075 1.89004 A10 1.77954 -0.00087 0.00000 0.00089 0.00089 1.78043 A11 2.09540 -0.00229 0.00000 0.00084 0.00084 2.09623 A12 2.02336 -0.00025 0.00000 -0.00165 -0.00166 2.02170 A13 1.94951 0.03312 0.00000 0.05451 0.05451 2.00402 A14 2.14625 -0.00626 0.00000 -0.01637 -0.01637 2.12988 A15 1.90296 0.00077 0.00000 0.01235 0.01235 1.91531 A16 1.97538 -0.00656 0.00000 -0.02486 -0.02486 1.95052 A17 1.96584 -0.00251 0.00000 -0.01162 -0.01162 1.95421 A18 1.83658 0.00080 0.00000 0.00269 0.00269 1.83927 A19 1.88898 0.00018 0.00000 -0.00014 -0.00014 1.88884 A20 1.94987 0.00064 0.00000 -0.00087 -0.00097 1.94890 A21 2.08625 0.00213 0.00000 0.00044 0.00042 2.08667 A22 2.08772 -0.00169 0.00000 -0.00121 -0.00123 2.08649 A23 2.10599 -0.00046 0.00000 -0.00003 -0.00004 2.10595 A24 2.24355 0.00035 0.00000 0.00086 0.00086 2.24441 A25 2.00570 0.00005 0.00000 0.00048 0.00048 2.00618 A26 2.03317 -0.00040 0.00000 -0.00123 -0.00123 2.03194 A27 1.94005 0.00213 0.00000 0.00380 0.00380 1.94385 A28 1.92559 -0.00110 0.00000 -0.00445 -0.00446 1.92114 A29 1.84817 -0.00128 0.00000 -0.00286 -0.00288 1.84529 A30 1.93099 -0.00071 0.00000 -0.00530 -0.00530 1.92569 A31 1.90643 0.00064 0.00000 0.00595 0.00595 1.91238 A32 1.91062 0.00032 0.00000 0.00319 0.00319 1.91381 A33 1.91735 0.00059 0.00000 0.00101 0.00103 1.91838 A34 1.88254 -0.00054 0.00000 0.00092 0.00087 1.88341 A35 1.91538 0.00014 0.00000 0.00099 0.00100 1.91639 A36 2.03322 0.00061 0.00000 0.00100 0.00101 2.03424 A37 1.83453 -0.00080 0.00000 -0.00059 -0.00060 1.83393 A38 1.87839 -0.00001 0.00000 -0.00344 -0.00343 1.87496 A39 1.90307 0.00135 0.00000 0.00446 0.00447 1.90755 A40 1.87084 -0.00011 0.00000 -0.00156 -0.00159 1.86925 A41 1.90898 -0.00086 0.00000 -0.00175 -0.00174 1.90724 A42 1.96452 -0.00108 0.00000 -0.00082 -0.00080 1.96372 A43 1.91785 0.00032 0.00000 -0.00187 -0.00188 1.91597 A44 1.89751 0.00034 0.00000 0.00149 0.00149 1.89899 A45 1.87042 -0.00040 0.00000 -0.00288 -0.00287 1.86755 A46 1.91898 -0.00063 0.00000 -0.00146 -0.00145 1.91753 A47 1.93480 0.00050 0.00000 0.00259 0.00259 1.93738 A48 1.81244 0.00084 0.00000 0.00181 0.00178 1.81421 A49 1.95321 -0.00018 0.00000 0.00076 0.00077 1.95398 A50 1.96814 -0.00015 0.00000 -0.00105 -0.00104 1.96710 A51 1.89242 0.00090 0.00000 0.00276 0.00277 1.89519 A52 1.95204 -0.00073 0.00000 -0.00260 -0.00259 1.94945 A53 1.93785 -0.00002 0.00000 0.00230 0.00230 1.94015 A54 1.80667 -0.00071 0.00000 -0.00159 -0.00162 1.80505 A55 1.94888 -0.00011 0.00000 -0.00316 -0.00315 1.94573 A56 1.92222 0.00063 0.00000 0.00193 0.00193 1.92415 A57 2.15221 -0.00011 0.00000 -0.00144 -0.00144 2.15077 A58 2.12900 0.00083 0.00000 0.00297 0.00296 2.13197 A59 2.00186 -0.00072 0.00000 -0.00151 -0.00151 2.00035 A60 2.10633 -0.00047 0.00000 -0.00109 -0.00109 2.10524 A61 2.21502 0.00014 0.00000 0.00073 0.00073 2.21575 A62 1.96178 0.00033 0.00000 0.00040 0.00039 1.96217 A63 2.15517 0.00059 0.00000 0.00091 0.00091 2.15608 A64 1.99656 -0.00003 0.00000 0.00076 0.00075 1.99731 A65 2.13144 -0.00056 0.00000 -0.00165 -0.00165 2.12979 A66 2.09654 -0.00008 0.00000 -0.00055 -0.00055 2.09599 A67 2.06340 0.00024 0.00000 0.00091 0.00091 2.06431 A68 2.12325 -0.00016 0.00000 -0.00036 -0.00036 2.12289 D1 -2.98962 -0.00374 0.00000 0.04583 0.04580 -2.94382 D2 -1.14887 -0.00261 0.00000 0.05490 0.05489 -1.09398 D3 1.06761 0.00177 0.00000 0.05878 0.05882 1.12642 D4 -1.35743 -0.00056 0.00000 -0.02886 -0.02889 -1.38632 D5 3.03729 -0.00361 0.00000 -0.02596 -0.02594 3.01135 D6 0.73783 0.00052 0.00000 -0.01763 -0.01762 0.72022 D7 0.58116 0.00518 0.00000 -0.01837 -0.01837 0.56279 D8 2.48407 0.00236 0.00000 -0.02244 -0.02245 2.46161 D9 -1.50036 -0.00470 0.00000 -0.03933 -0.03932 -1.53967 D10 -1.15563 -0.00226 0.00000 -0.04431 -0.04432 -1.19995 D11 -3.01925 -0.00153 0.00000 -0.04489 -0.04488 -3.06413 D12 1.09415 -0.00060 0.00000 -0.04006 -0.04006 1.05409 D13 0.56007 0.00431 0.00000 0.03743 0.03743 0.59750 D14 2.46111 0.00125 0.00000 0.03301 0.03301 2.49413 D15 -1.55807 -0.00163 0.00000 0.03219 0.03219 -1.52588 D16 -1.59175 0.00018 0.00000 -0.02440 -0.02441 -1.61616 D17 2.79831 -0.00300 0.00000 -0.02773 -0.02773 2.77058 D18 0.49022 0.00097 0.00000 -0.02840 -0.02840 0.46182 D19 1.63762 -0.00033 0.00000 -0.01220 -0.01219 1.62543 D20 -0.51125 -0.00012 0.00000 -0.00493 -0.00493 -0.51617 D21 -2.57708 0.00082 0.00000 -0.00474 -0.00475 -2.58183 D22 -2.35605 -0.00004 0.00000 -0.00234 -0.00232 -2.35838 D23 -0.39700 0.00042 0.00000 -0.00242 -0.00243 -0.39944 D24 1.79107 0.00013 0.00000 -0.00298 -0.00298 1.78810 D25 -2.61898 -0.00051 0.00000 -0.01471 -0.01472 -2.63370 D26 1.68306 0.00022 0.00000 -0.01300 -0.01299 1.67007 D27 -0.47183 -0.00005 0.00000 -0.01531 -0.01531 -0.48714 D28 -2.18253 -0.00122 0.00000 -0.02429 -0.02428 -2.20681 D29 0.05029 -0.00041 0.00000 -0.02167 -0.02166 0.02862 D30 2.09191 -0.00066 0.00000 -0.02471 -0.02472 2.06720 D31 2.35297 -0.00043 0.00000 0.02119 0.02119 2.37415 D32 0.22172 0.00014 0.00000 0.02052 0.02051 0.24222 D33 -1.83262 0.00026 0.00000 0.02056 0.02056 -1.81206 D34 1.20990 -0.00045 0.00000 -0.01186 -0.01188 1.19802 D35 -0.93655 -0.00068 0.00000 -0.01469 -0.01468 -0.95123 D36 -3.01373 -0.00044 0.00000 -0.01052 -0.01052 -3.02424 D37 -1.84601 -0.00017 0.00000 -0.00131 -0.00132 -1.84733 D38 2.29073 -0.00040 0.00000 -0.00414 -0.00412 2.28660 D39 0.21355 -0.00016 0.00000 0.00004 0.00004 0.21359 D40 0.04246 0.00019 0.00000 0.00998 0.00998 0.05244 D41 -3.11520 0.00051 0.00000 0.01146 0.01147 -3.10373 D42 3.09745 -0.00015 0.00000 -0.00075 -0.00075 3.09671 D43 -0.06021 0.00017 0.00000 0.00074 0.00074 -0.05947 D44 3.09683 -0.00005 0.00000 -0.00688 -0.00687 3.08996 D45 -0.04055 -0.00029 0.00000 -0.01197 -0.01197 -0.05252 D46 0.04191 0.00010 0.00000 0.00377 0.00378 0.04569 D47 -3.09547 -0.00013 0.00000 -0.00132 -0.00132 -3.09680 D48 -3.11086 0.00013 0.00000 -0.00154 -0.00154 -3.11240 D49 0.04657 -0.00017 0.00000 -0.00296 -0.00296 0.04360 D50 -0.01304 0.00024 0.00000 0.00142 0.00142 -0.01162 D51 -3.13880 -0.00006 0.00000 -0.00001 -0.00000 -3.13880 D52 3.12160 0.00032 0.00000 0.00381 0.00381 3.12541 D53 -0.00965 -0.00009 0.00000 0.00077 0.00077 -0.00888 D54 0.02436 0.00019 0.00000 0.00078 0.00078 0.02514 D55 -3.10689 -0.00021 0.00000 -0.00226 -0.00226 -3.10915 D56 1.18510 -0.00016 0.00000 -0.00548 -0.00547 1.17963 D57 -3.02444 -0.00007 0.00000 -0.00498 -0.00498 -3.02943 D58 -0.90703 -0.00013 0.00000 -0.00495 -0.00495 -0.91198 D59 -2.95232 -0.00058 0.00000 -0.01226 -0.01225 -2.96457 D60 -0.87868 -0.00049 0.00000 -0.01176 -0.01177 -0.89044 D61 1.23874 -0.00056 0.00000 -0.01174 -0.01173 1.22701 D62 -0.84796 -0.00022 0.00000 -0.00782 -0.00781 -0.85578 D63 1.22568 -0.00013 0.00000 -0.00731 -0.00733 1.21835 D64 -2.94009 -0.00020 0.00000 -0.00729 -0.00730 -2.94738 D65 1.73625 -0.00026 0.00000 0.01122 0.01122 1.74746 D66 -0.29452 0.00024 0.00000 0.01326 0.01326 -0.28126 D67 -2.42240 -0.00001 0.00000 0.01299 0.01299 -2.40941 D68 -2.38252 0.00053 0.00000 0.01405 0.01404 -2.36848 D69 1.86990 0.00103 0.00000 0.01608 0.01609 1.88598 D70 -0.25798 0.00078 0.00000 0.01581 0.01581 -0.24217 D71 -0.32925 -0.00013 0.00000 0.01141 0.01141 -0.31784 D72 -2.36001 0.00037 0.00000 0.01345 0.01345 -2.34656 D73 1.79530 0.00012 0.00000 0.01317 0.01318 1.80848 D74 -2.46831 0.00102 0.00000 -0.00807 -0.00807 -2.47638 D75 -0.39294 0.00023 0.00000 -0.01061 -0.01061 -0.40355 D76 1.67441 0.00051 0.00000 -0.01080 -0.01080 1.66362 D77 1.72248 0.00006 0.00000 -0.01208 -0.01208 1.71041 D78 -2.48534 -0.00073 0.00000 -0.01461 -0.01461 -2.49995 D79 -0.41798 -0.00045 0.00000 -0.01480 -0.01481 -0.43279 D80 -0.40649 0.00013 0.00000 -0.01020 -0.01021 -0.41670 D81 1.66887 -0.00066 0.00000 -0.01274 -0.01275 1.65613 D82 -2.54696 -0.00039 0.00000 -0.01293 -0.01294 -2.55990 D83 0.44496 0.00031 0.00000 0.00261 0.00261 0.44757 D84 -1.58880 0.00000 0.00000 0.00149 0.00148 -1.58731 D85 2.60865 0.00022 0.00000 0.00513 0.00514 2.61379 D86 2.44134 0.00000 0.00000 -0.00042 -0.00042 2.44092 D87 0.40759 -0.00030 0.00000 -0.00153 -0.00154 0.40605 D88 -1.67815 -0.00009 0.00000 0.00211 0.00211 -1.67604 D89 -1.72393 0.00024 0.00000 0.00109 0.00109 -1.72284 D90 2.52550 -0.00007 0.00000 -0.00003 -0.00004 2.52546 D91 0.43976 0.00015 0.00000 0.00362 0.00362 0.44338 D92 3.13829 -0.00012 0.00000 0.00043 0.00043 3.13872 D93 -0.00468 -0.00025 0.00000 -0.00072 -0.00072 -0.00539 D94 -0.01442 0.00031 0.00000 0.00368 0.00368 -0.01074 D95 3.12579 0.00018 0.00000 0.00254 0.00254 3.12833 D96 -0.00143 -0.00038 0.00000 -0.00610 -0.00610 -0.00752 D97 3.14159 -0.00024 0.00000 -0.00492 -0.00492 3.13667 D98 3.13564 -0.00012 0.00000 -0.00061 -0.00062 3.13503 D99 -0.00452 0.00002 0.00000 0.00057 0.00056 -0.00396 Item Value Threshold Converged? Maximum Force 0.033122 0.002500 NO RMS Force 0.003487 0.001667 NO Maximum Displacement 0.446800 0.010000 NO RMS Displacement 0.087143 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.785846 0.000000 3 O 1.655490 1.650929 0.000000 4 O 1.598302 4.098440 2.582006 0.000000 5 O 1.603453 3.165431 2.569021 2.475094 0.000000 6 O 3.226260 1.567402 2.545531 4.669531 3.934194 7 O 4.090548 1.584530 2.559116 5.126209 4.575036 8 O 6.360757 7.003963 5.710930 5.528252 7.564707 9 O 5.016869 5.954697 4.692383 4.472324 6.520308 10 O 4.210833 5.716802 4.121131 2.935182 5.061604 11 O 1.487755 3.217757 2.550310 2.644120 2.660385 12 O 3.173779 1.489366 2.546991 4.491394 2.751050 13 O 6.053622 8.187426 6.544828 4.568143 6.991760 14 O 9.533672 11.603208 10.000554 7.944035 9.889137 15 N 6.435749 8.078520 6.486124 4.977631 7.167468 16 N 7.647331 9.760944 8.119813 6.060350 8.251519 17 C 2.665895 4.932049 3.340388 1.448134 3.871410 18 C 5.573000 6.900971 5.357153 4.308572 6.473544 19 C 3.488181 5.039672 3.440127 2.451384 4.710236 20 C 5.902549 7.105790 5.621468 4.811115 7.088488 21 C 4.786419 6.210485 4.713413 3.819099 6.137583 22 C 6.563530 8.568155 6.924107 5.019083 7.333198 23 C 8.537714 10.511466 8.906372 6.958504 8.978669 24 C 7.364938 8.850767 7.323820 5.930189 7.892185 25 C 8.333103 9.995535 8.452930 6.828808 8.739842 26 H 2.155100 2.610365 2.528789 3.270611 0.996851 27 H 2.735783 2.138201 2.545438 4.176357 3.629719 28 H 4.547155 2.146578 3.012980 5.466757 4.782841 29 H 6.144521 6.642834 5.443766 5.498842 7.470372 30 H 5.717850 6.745410 5.526979 5.165669 7.256701 31 H 7.962014 10.243849 8.597331 6.380571 8.575630 32 H 2.758318 4.940448 3.508648 2.094211 4.172014 33 H 3.474528 5.928403 4.334822 2.036386 4.427788 34 H 6.081756 7.036392 5.609523 4.952384 6.883048 35 H 3.208404 4.181187 2.686365 2.651277 4.483022 36 H 6.812964 8.156227 6.654658 5.637184 8.003519 37 H 5.107572 6.878118 5.352070 4.025105 6.441659 38 H 7.443977 8.608470 7.177153 6.138209 7.931303 39 H 9.138634 10.676263 9.188899 7.673196 9.433134 6 7 8 9 10 6 O 0.000000 7 O 2.449729 0.000000 8 O 7.470208 6.689882 0.000000 9 O 5.930365 6.012492 2.627096 0.000000 10 O 6.489055 6.017519 3.162774 3.533486 0.000000 11 O 2.892979 4.562901 6.946641 5.088289 5.199462 12 O 2.648929 2.604956 8.090329 7.199938 6.370652 13 O 8.594461 8.703002 4.353190 4.262840 3.051755 14 O 12.398247 12.047661 7.497148 8.523908 6.125883 15 N 8.833703 8.299724 3.602471 4.780748 2.366288 16 N 10.406936 10.231921 5.643918 6.317410 4.235979 17 C 5.257678 5.738518 4.593776 3.312891 2.409624 18 C 7.626609 6.988871 2.379300 3.615564 1.414126 19 C 5.516452 5.428029 3.125448 2.411873 1.434442 20 C 7.553412 7.103787 1.414654 2.468636 2.392727 21 C 6.441892 6.439354 2.427406 1.432440 2.390813 22 C 9.165941 8.987126 4.397983 4.960294 3.008716 23 C 11.308144 10.899654 6.311050 7.391186 4.954972 24 C 9.767441 8.981751 4.433889 6.018236 3.326950 25 C 10.922062 10.215357 5.692634 7.178815 4.487090 26 H 3.547396 4.002999 7.925909 6.962426 5.617932 27 H 0.985130 3.258717 7.376834 5.597194 6.239499 28 H 3.303220 0.971985 6.929535 6.584535 6.165221 29 H 6.933269 6.303251 0.977147 1.961301 3.575119 30 H 6.561010 6.835916 3.157246 0.969070 4.299033 31 H 10.788741 10.819921 6.335671 6.697710 4.910388 32 H 4.929140 5.800358 4.965194 3.100396 3.355761 33 H 6.281928 6.777064 4.967413 3.912208 2.574964 34 H 7.893772 6.913784 2.336093 4.191115 2.059821 35 H 4.696708 4.399900 3.162876 2.419184 2.074134 36 H 8.535119 8.179129 2.077379 3.076405 3.253470 37 H 6.997897 7.279872 3.309718 2.088649 2.952915 38 H 9.620776 8.576983 4.252379 6.140626 3.430026 39 H 11.692442 10.831601 6.450228 8.123489 5.339432 11 12 13 14 15 11 O 0.000000 12 O 3.810522 0.000000 13 O 6.572658 8.873019 0.000000 14 O 10.424474 11.913384 4.568142 0.000000 15 N 7.345387 8.677870 2.304286 4.062246 0.000000 16 N 8.410361 10.237902 2.283055 2.286804 2.333889 17 C 3.191415 5.630806 3.443811 7.386671 4.235440 18 C 6.460000 7.646154 2.804197 5.536792 1.475759 19 C 4.165207 5.920043 3.292077 7.170652 3.447378 20 C 6.483138 8.090413 2.940976 6.413310 2.568514 21 C 5.136312 7.253852 2.909209 7.134830 3.446024 22 C 7.297990 9.160313 1.225691 3.592146 1.391952 23 C 9.449356 10.887396 3.615934 1.218499 2.846662 24 C 8.419139 9.319950 3.547758 3.577168 1.385457 25 C 9.382989 10.366252 4.067160 2.396546 2.408892 26 H 3.091335 1.848101 7.798437 10.659499 7.803477 27 H 2.040681 3.093815 8.069141 11.985859 8.540952 28 H 5.239393 2.681665 9.012257 12.056593 8.380487 29 H 6.554039 7.847519 4.748291 8.285677 4.374767 30 H 5.605286 8.013548 4.416962 8.760114 5.240567 31 H 8.599033 10.714875 2.464271 2.487679 3.237575 32 H 2.731174 5.777895 3.976737 8.204853 5.092118 33 H 3.986096 6.494885 2.709371 6.534570 3.837768 34 H 7.073855 7.755096 3.844616 5.917333 2.052516 35 H 3.902524 5.193582 4.369408 8.119639 4.263116 36 H 7.309631 9.141697 2.746276 6.013932 2.645636 37 H 5.304646 7.861612 2.310557 6.809234 3.579785 38 H 8.578910 9.071021 4.382714 4.510214 2.082990 39 H 10.262768 10.971067 5.148881 2.702423 3.391171 16 17 18 19 20 16 N 0.000000 17 C 5.287045 0.000000 18 C 3.702837 3.541266 0.000000 19 C 5.069182 1.519345 2.356913 0.000000 20 C 4.396772 3.711227 1.543612 2.422527 0.000000 21 C 4.924072 2.541348 2.436583 1.536852 1.549575 22 C 1.381306 4.116510 2.478313 3.740011 3.093120 23 C 1.411571 6.361704 4.320800 6.026519 5.240415 24 C 2.675523 5.411617 2.472630 4.610276 3.696002 25 C 2.384456 6.345523 3.736874 5.746439 4.863935 26 H 9.049189 4.626460 7.005521 5.273066 7.609627 27 H 9.950386 4.695659 7.409915 5.169368 7.295822 28 H 10.366841 6.180686 7.109399 5.792242 7.386916 29 H 6.315397 4.524418 3.091006 3.130814 1.920785 30 H 6.531957 3.897382 4.239441 3.203819 2.917411 31 H 1.014398 5.559147 4.498685 5.558468 5.014085 32 H 6.029469 1.095349 4.340573 2.159815 4.159990 33 H 4.455190 1.092004 3.533141 2.147655 3.842677 34 H 4.384165 4.383520 1.093407 3.081685 2.142256 35 H 6.081642 2.154479 2.971278 1.097640 2.946594 36 H 4.041292 4.429301 2.202416 3.339569 1.096492 37 H 4.531776 2.598302 2.981741 2.184478 2.180212 38 H 3.757175 5.742945 2.579650 4.762773 3.847489 39 H 3.374647 7.299122 4.598252 6.664974 5.766626 21 22 23 24 25 21 C 0.000000 22 C 3.556906 0.000000 23 C 6.004130 2.516580 0.000000 24 C 4.747183 2.413291 2.431734 0.000000 25 C 5.850185 2.841788 1.457297 1.348642 0.000000 26 H 6.710055 8.095174 9.720276 8.466456 9.369501 27 H 6.053477 8.731270 10.927732 9.555956 10.662387 28 H 6.885200 9.171824 10.919024 8.923155 10.137918 29 H 2.307280 5.010950 7.104699 5.322054 6.576707 30 H 1.964468 5.235104 7.679729 6.519393 7.600285 31 H 5.336119 2.029515 2.072642 3.689579 3.307117 32 H 2.725472 4.851275 7.206289 6.346773 7.279613 33 H 2.860852 3.424046 5.588666 5.016071 5.771733 34 H 3.253510 3.332663 4.710350 2.459739 3.807374 35 H 2.157367 4.750648 6.950681 5.293748 6.515471 36 H 2.217027 2.890133 4.915141 3.733743 4.712918 37 H 1.088486 3.257438 5.768092 4.958557 5.882390 38 H 5.005844 3.352958 3.435096 1.084508 2.132216 39 H 6.829633 3.923590 2.188164 2.126006 1.081915 26 27 28 29 30 26 H 0.000000 27 H 3.471426 0.000000 28 H 4.129181 4.099917 0.000000 29 H 7.797585 6.834521 6.656529 0.000000 30 H 7.741284 6.157380 7.458464 2.475749 0.000000 31 H 9.432775 10.253680 11.013966 6.920667 6.804392 32 H 4.892306 4.242057 6.390499 4.692636 3.518179 33 H 5.287355 5.674363 7.167073 5.040910 4.354303 34 H 7.293685 7.808897 6.912016 3.185513 4.878739 35 H 4.860385 4.494764 4.787195 2.988702 3.350433 36 H 8.583632 8.221987 8.478747 2.573568 3.208167 37 H 7.127030 6.478640 7.768362 3.226543 2.180949 38 H 8.392564 9.518520 8.430365 5.179256 6.735802 39 H 10.011213 11.487109 10.670308 7.374285 8.576269 31 32 33 34 35 31 H 0.000000 32 H 6.188267 0.000000 33 H 4.617843 1.787970 0.000000 34 H 5.280078 5.198674 4.497725 0.000000 35 H 6.623090 2.562371 3.050094 3.385266 0.000000 36 H 4.577544 4.805005 4.353096 2.797363 3.981645 37 H 4.752911 2.634014 2.575914 3.959273 3.017450 38 H 4.770538 6.696956 5.532885 2.096892 5.243878 39 H 4.220286 8.267092 6.759070 4.470035 7.358719 36 37 38 39 36 H 0.000000 37 H 2.391649 0.000000 38 H 4.062236 5.428170 0.000000 39 H 5.635461 6.925422 2.491231 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.678509 -1.217979 -0.729930 2 15 0 -4.624587 0.003601 0.845336 3 8 0 -3.027229 -0.101540 0.441653 4 8 0 -1.085128 -1.343032 -0.721832 5 8 0 -3.105599 -2.617165 -0.073476 6 8 0 -5.309953 0.622890 -0.420959 7 8 0 -4.695484 1.202958 1.878415 8 8 0 1.573162 3.265384 0.780691 9 8 0 0.073345 2.930718 -1.350079 10 8 0 1.084137 0.147249 0.577647 11 8 0 -3.336260 -0.790893 -1.994198 12 8 0 -5.065028 -1.322933 1.359660 13 8 0 3.176307 0.022273 -1.640553 14 8 0 6.766526 -2.111488 0.210208 15 7 0 3.449129 0.193076 0.641142 16 7 0 4.965640 -1.007078 -0.665327 17 6 0 -0.234800 -0.367738 -1.372092 18 6 0 2.207947 0.972562 0.813577 19 6 0 0.205677 0.716467 -0.403129 20 6 0 2.060167 2.236835 -0.059642 21 6 0 0.977818 1.848821 -1.098461 22 6 0 3.812162 -0.248056 -0.628165 23 6 0 5.780342 -1.424081 0.409337 24 6 0 4.177053 -0.188117 1.756627 25 6 0 5.289000 -0.948894 1.696385 26 1 0 -3.881599 -2.479720 0.536971 27 1 0 -4.877970 0.322314 -1.253741 28 1 0 -4.618598 0.896210 2.797517 29 1 0 0.863275 3.702324 0.270827 30 1 0 0.378829 3.403923 -2.138655 31 1 0 5.236311 -1.329132 -1.588377 32 1 0 -0.756548 0.075164 -2.227315 33 1 0 0.638331 -0.922597 -1.721728 34 1 0 2.217652 1.295374 1.858199 35 1 0 -0.671362 1.143395 0.100210 36 1 0 3.009519 2.526492 -0.525609 37 1 0 1.445550 1.505393 -2.019376 38 1 0 3.780465 0.177311 2.697550 39 1 0 5.836653 -1.224921 2.587691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3812008 0.0851881 0.0801053 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2831.6074538914 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45656521 A.U. after 12 cycles Convg = 0.7474D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013439778 RMS 0.001853551 Step number 54 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.71D-01 RLast= 1.96D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00096 0.00227 0.00311 0.00391 0.00470 Eigenvalues --- 0.00580 0.00671 0.01165 0.01306 0.01453 Eigenvalues --- 0.01721 0.02459 0.02594 0.02620 0.02661 Eigenvalues --- 0.02711 0.02784 0.02832 0.02960 0.03420 Eigenvalues --- 0.03676 0.03953 0.04235 0.04615 0.05232 Eigenvalues --- 0.05328 0.05445 0.05718 0.05821 0.06041 Eigenvalues --- 0.06252 0.06694 0.06875 0.07752 0.07970 Eigenvalues --- 0.08723 0.11061 0.12074 0.14026 0.14281 Eigenvalues --- 0.14550 0.15249 0.15396 0.15552 0.15842 Eigenvalues --- 0.15979 0.15997 0.16009 0.16113 0.16354 Eigenvalues --- 0.16516 0.16715 0.17412 0.18104 0.18593 Eigenvalues --- 0.19010 0.20130 0.21523 0.21961 0.22222 Eigenvalues --- 0.22468 0.22806 0.23691 0.23937 0.24379 Eigenvalues --- 0.24665 0.25062 0.25639 0.26817 0.28171 Eigenvalues --- 0.28548 0.31042 0.33624 0.33826 0.34255 Eigenvalues --- 0.34308 0.34565 0.34674 0.35000 0.36520 Eigenvalues --- 0.37836 0.38930 0.41707 0.44187 0.46790 Eigenvalues --- 0.48541 0.49302 0.50302 0.51172 0.51834 Eigenvalues --- 0.52519 0.53193 0.54971 0.57166 0.60871 Eigenvalues --- 0.61112 0.62531 0.63290 0.66872 0.75300 Eigenvalues --- 0.77354 0.79211 0.82937 0.85231 0.93937 Eigenvalues --- 0.94883 0.95423 0.98543 1.00065 1.01815 Eigenvalues --- 1.102321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.88312 -0.22759 0.35077 -0.00629 Cosine: 0.916 > 0.710 Length: 0.858 GDIIS step was calculated using 4 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.11984997 RMS(Int)= 0.00421295 Iteration 2 RMS(Cart)= 0.00804011 RMS(Int)= 0.00004835 Iteration 3 RMS(Cart)= 0.00003568 RMS(Int)= 0.00004457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12842 0.00196 0.00622 -0.00125 0.00497 3.13339 R2 3.02035 -0.01095 0.00149 -0.01990 -0.01841 3.00194 R3 3.03009 -0.01142 -0.00432 -0.00770 -0.01202 3.01806 R4 2.81145 0.00098 -0.00336 0.00264 -0.00072 2.81072 R5 3.11980 -0.00141 -0.00886 0.00383 -0.00503 3.11478 R6 2.96196 0.01344 0.00656 0.01461 0.02118 2.98314 R7 2.99433 0.00630 0.00274 0.01064 0.01338 3.00771 R8 2.81449 -0.00030 -0.00059 -0.00215 -0.00274 2.81176 R9 2.73658 0.00070 -0.00021 0.00167 0.00145 2.73803 R10 1.88378 -0.00323 -0.00007 -0.00843 -0.00850 1.87528 R11 1.86162 0.00274 -0.00429 0.00586 0.00157 1.86320 R12 1.83678 -0.00012 0.00024 -0.00043 -0.00020 1.83659 R13 2.67331 -0.00016 0.00103 -0.00246 -0.00143 2.67188 R14 1.84654 0.00013 -0.00030 0.00154 0.00124 1.84778 R15 2.70692 -0.00153 -0.00053 -0.00361 -0.00414 2.70278 R16 1.83128 0.00048 -0.00012 0.00159 0.00147 1.83275 R17 2.67231 -0.00093 0.00173 -0.00324 -0.00153 2.67078 R18 2.71070 -0.00096 -0.00084 -0.00486 -0.00565 2.70505 R19 2.31622 -0.00095 -0.00072 0.00011 -0.00061 2.31561 R20 2.30263 -0.00010 0.00003 -0.00004 -0.00001 2.30262 R21 2.78878 -0.00107 -0.00247 -0.00043 -0.00290 2.78588 R22 2.63041 0.00269 0.00170 0.00361 0.00531 2.63572 R23 2.61813 -0.00068 -0.00037 -0.00155 -0.00192 2.61621 R24 2.61029 -0.00135 -0.00029 -0.00333 -0.00363 2.60666 R25 2.66748 0.00123 0.00052 0.00241 0.00293 2.67041 R26 1.91693 -0.00012 -0.00005 -0.00033 -0.00038 1.91656 R27 2.87115 0.00026 -0.00044 0.00108 0.00064 2.87179 R28 2.06991 -0.00010 -0.00015 -0.00072 -0.00087 2.06904 R29 2.06359 -0.00064 0.00050 -0.00247 -0.00197 2.06162 R30 2.91700 0.00014 0.00050 0.00030 0.00075 2.91775 R31 2.06624 0.00013 0.00034 -0.00014 0.00020 2.06644 R32 2.90423 0.00061 -0.00039 0.00336 0.00302 2.90725 R33 2.07424 -0.00024 0.00038 0.00075 0.00113 2.07537 R34 2.92827 -0.00024 -0.00053 0.00127 0.00071 2.92898 R35 2.07207 0.00043 -0.00033 0.00147 0.00115 2.07322 R36 2.05694 0.00096 0.00033 0.00183 0.00215 2.05909 R37 2.75389 -0.00081 -0.00032 -0.00272 -0.00305 2.75085 R38 2.54856 0.00015 0.00013 0.00044 0.00057 2.54913 R39 2.04942 -0.00008 -0.00001 -0.00038 -0.00039 2.04903 R40 2.04452 -0.00019 -0.00005 -0.00060 -0.00065 2.04387 A1 1.83296 -0.00051 -0.00752 0.00401 -0.00350 1.82946 A2 1.81588 0.00336 -0.00001 -0.00577 -0.00578 1.81010 A3 1.89090 -0.00173 0.00109 0.00144 0.00254 1.89344 A4 1.76725 -0.00109 0.00159 -0.00392 -0.00231 1.76493 A5 2.05727 -0.00001 -0.00157 -0.00271 -0.00422 2.05306 A6 2.07218 0.00037 0.00495 0.00633 0.01129 2.08347 A7 1.82419 -0.00398 0.00058 0.00085 0.00144 1.82563 A8 1.82442 0.00005 -0.00214 -0.00708 -0.00919 1.81523 A9 1.89004 0.00443 0.00902 0.00326 0.01229 1.90233 A10 1.78043 0.00085 0.00446 0.00080 0.00528 1.78571 A11 2.09623 -0.00216 -0.01175 -0.00589 -0.01765 2.07858 A12 2.02170 0.00044 0.00040 0.00699 0.00743 2.02914 A13 2.00402 0.00415 0.01756 -0.00228 0.01529 2.01931 A14 2.12988 -0.00353 -0.00480 -0.00427 -0.00907 2.12082 A15 1.91531 0.00053 0.00680 -0.00673 0.00007 1.91538 A16 1.95052 -0.00260 0.00771 -0.02340 -0.01569 1.93483 A17 1.95421 -0.00171 -0.00016 -0.01366 -0.01383 1.94039 A18 1.83927 0.00004 -0.00013 0.00157 0.00144 1.84071 A19 1.88884 0.00036 0.00096 -0.00091 0.00005 1.88889 A20 1.94890 0.00037 -0.00231 0.00356 0.00164 1.95054 A21 2.08667 0.00014 -0.00126 0.00059 -0.00066 2.08601 A22 2.08649 -0.00009 0.00052 -0.00025 0.00027 2.08676 A23 2.10595 -0.00006 0.00029 -0.00018 0.00010 2.10604 A24 2.24441 0.00017 0.00028 0.00037 0.00064 2.24505 A25 2.00618 0.00011 0.00023 0.00162 0.00185 2.00803 A26 2.03194 -0.00028 -0.00041 -0.00181 -0.00222 2.02972 A27 1.94385 0.00178 0.00130 0.00363 0.00492 1.94877 A28 1.92114 -0.00092 -0.00038 -0.00418 -0.00456 1.91658 A29 1.84529 -0.00083 0.00096 -0.00542 -0.00449 1.84081 A30 1.92569 -0.00029 0.00018 -0.00592 -0.00573 1.91996 A31 1.91238 -0.00001 -0.00209 0.00717 0.00509 1.91746 A32 1.91381 0.00024 0.00002 0.00500 0.00503 1.91884 A33 1.91838 0.00027 -0.00287 0.00626 0.00335 1.92173 A34 1.88341 -0.00016 -0.00008 -0.00004 0.00001 1.88342 A35 1.91639 0.00005 0.00163 -0.00337 -0.00177 1.91462 A36 2.03424 -0.00018 0.00017 -0.00163 -0.00152 2.03272 A37 1.83393 -0.00013 0.00178 -0.00217 -0.00037 1.83356 A38 1.87496 0.00016 -0.00039 0.00049 0.00009 1.87505 A39 1.90755 0.00064 -0.00117 0.00729 0.00604 1.91359 A40 1.86925 0.00011 -0.00301 0.00279 -0.00000 1.86925 A41 1.90724 -0.00041 0.00236 -0.00409 -0.00178 1.90546 A42 1.96372 -0.00108 0.00103 -0.00562 -0.00469 1.95904 A43 1.91597 0.00057 0.00207 0.00023 0.00234 1.91830 A44 1.89899 0.00014 -0.00133 -0.00064 -0.00199 1.89700 A45 1.86755 -0.00006 0.00036 0.00385 0.00420 1.87175 A46 1.91753 -0.00015 -0.00022 0.00082 0.00059 1.91812 A47 1.93738 0.00013 -0.00012 0.00043 0.00033 1.93771 A48 1.81421 0.00022 -0.00063 0.00081 0.00026 1.81447 A49 1.95398 -0.00003 0.00037 -0.00280 -0.00248 1.95149 A50 1.96710 -0.00011 0.00022 -0.00274 -0.00256 1.96454 A51 1.89519 0.00054 0.00057 0.00145 0.00192 1.89711 A52 1.94945 -0.00011 0.00069 -0.00076 -0.00012 1.94933 A53 1.94015 -0.00016 0.00100 -0.00140 -0.00036 1.93979 A54 1.80505 -0.00053 -0.00219 0.00085 -0.00114 1.80391 A55 1.94573 -0.00008 -0.00052 -0.00115 -0.00170 1.94403 A56 1.92415 0.00034 0.00024 0.00116 0.00133 1.92548 A57 2.15077 -0.00040 -0.00009 -0.00249 -0.00258 2.14819 A58 2.13197 0.00093 0.00077 0.00327 0.00405 2.13602 A59 2.00035 -0.00053 -0.00068 -0.00077 -0.00146 1.99889 A60 2.10524 -0.00037 -0.00029 -0.00187 -0.00216 2.10308 A61 2.21575 0.00011 0.00012 0.00108 0.00120 2.21695 A62 1.96217 0.00026 0.00018 0.00077 0.00095 1.96312 A63 2.15608 0.00020 0.00000 0.00086 0.00085 2.15693 A64 1.99731 0.00005 0.00008 0.00108 0.00116 1.99847 A65 2.12979 -0.00025 -0.00008 -0.00194 -0.00202 2.12777 A66 2.09599 -0.00003 -0.00001 -0.00071 -0.00072 2.09526 A67 2.06431 0.00015 0.00013 0.00168 0.00181 2.06612 A68 2.12289 -0.00012 -0.00012 -0.00098 -0.00110 2.12179 D1 -2.94382 -0.00434 0.04286 -0.08867 -0.04586 -2.98968 D2 -1.09398 -0.00451 0.04206 -0.09360 -0.05154 -1.14552 D3 1.12642 -0.00301 0.04856 -0.08872 -0.04012 1.08631 D4 -1.38632 0.00059 -0.02671 -0.01393 -0.04066 -1.42698 D5 3.01135 -0.00251 -0.02507 -0.00755 -0.03262 2.97873 D6 0.72022 -0.00204 -0.03208 -0.01065 -0.04270 0.67752 D7 0.56279 0.00049 -0.03222 0.12644 0.09420 0.65700 D8 2.46161 0.00058 -0.03974 0.12774 0.08801 2.54962 D9 -1.53967 -0.00014 -0.03668 0.12521 0.08853 -1.45115 D10 -1.19995 0.00044 -0.02341 0.00071 -0.02271 -1.22266 D11 -3.06413 0.00088 -0.02774 0.00202 -0.02575 -3.08988 D12 1.05409 -0.00205 -0.03192 -0.00393 -0.03582 1.01826 D13 0.59750 0.00117 -0.09261 0.01630 -0.07632 0.52119 D14 2.49413 0.00028 -0.09319 0.00921 -0.08397 2.41016 D15 -1.52588 0.00005 -0.09733 0.01515 -0.08218 -1.60807 D16 -1.61616 -0.00381 -0.00880 -0.04215 -0.05096 -1.66712 D17 2.77058 0.00018 -0.01030 -0.04114 -0.05143 2.71915 D18 0.46182 0.00200 0.00123 -0.03907 -0.03785 0.42397 D19 1.62543 0.00004 0.01297 -0.07637 -0.06340 1.56203 D20 -0.51617 -0.00016 0.01211 -0.06839 -0.05627 -0.57245 D21 -2.58183 0.00050 0.01173 -0.06907 -0.05735 -2.63918 D22 -2.35838 0.00012 -0.00582 0.01657 0.01070 -2.34768 D23 -0.39944 0.00027 -0.00648 0.01988 0.01345 -0.38598 D24 1.78810 0.00011 -0.00643 0.01726 0.01083 1.79892 D25 -2.63370 -0.00018 0.00640 -0.00689 -0.00042 -2.63412 D26 1.67007 0.00021 0.00834 -0.00835 -0.00010 1.66997 D27 -0.48714 -0.00003 0.00678 -0.00827 -0.00148 -0.48862 D28 -2.20681 -0.00015 -0.02540 0.01580 -0.00962 -2.21643 D29 0.02862 -0.00032 -0.02721 0.01805 -0.00921 0.01941 D30 2.06720 -0.00018 -0.02683 0.01678 -0.01006 2.05714 D31 2.37415 -0.00059 0.03078 -0.02608 0.00472 2.37887 D32 0.24222 0.00027 0.03202 -0.02522 0.00686 0.24909 D33 -1.81206 0.00026 0.03403 -0.02385 0.01017 -1.80190 D34 1.19802 -0.00043 0.00046 -0.02393 -0.02343 1.17459 D35 -0.95123 -0.00029 0.00281 -0.02786 -0.02508 -0.97631 D36 -3.02424 -0.00030 0.00193 -0.02597 -0.02405 -3.04829 D37 -1.84733 -0.00024 0.00573 -0.02582 -0.02006 -1.86739 D38 2.28660 -0.00011 0.00808 -0.02975 -0.02171 2.26489 D39 0.21359 -0.00011 0.00719 -0.02786 -0.02067 0.19291 D40 0.05244 0.00021 0.00679 0.00398 0.01078 0.06322 D41 -3.10373 0.00033 0.00657 0.00510 0.01167 -3.09206 D42 3.09671 0.00002 0.00148 0.00589 0.00738 3.10408 D43 -0.05947 0.00014 0.00126 0.00701 0.00827 -0.05120 D44 3.08996 -0.00015 -0.00576 0.00062 -0.00514 3.08483 D45 -0.05252 -0.00024 -0.00619 -0.00190 -0.00809 -0.06061 D46 0.04569 0.00003 -0.00034 -0.00134 -0.00168 0.04401 D47 -3.09680 -0.00007 -0.00077 -0.00386 -0.00463 -3.10143 D48 -3.11240 -0.00002 -0.00212 -0.00645 -0.00857 -3.12097 D49 0.04360 -0.00013 -0.00190 -0.00750 -0.00940 0.03421 D50 -0.01162 0.00009 0.00137 -0.00066 0.00072 -0.01090 D51 -3.13880 -0.00001 0.00159 -0.00171 -0.00011 -3.13891 D52 3.12541 0.00019 0.00198 0.00080 0.00279 3.12819 D53 -0.00888 -0.00007 0.00137 0.00184 0.00321 -0.00567 D54 0.02514 0.00007 -0.00156 -0.00513 -0.00668 0.01845 D55 -3.10915 -0.00019 -0.00217 -0.00410 -0.00626 -3.11541 D56 1.17963 -0.00005 0.01076 -0.04322 -0.03252 1.14711 D57 -3.02943 -0.00016 0.00686 -0.03841 -0.03147 -3.06089 D58 -0.91198 -0.00030 0.00732 -0.04284 -0.03551 -0.94749 D59 -2.96457 -0.00021 0.01130 -0.05020 -0.03897 -3.00354 D60 -0.89044 -0.00031 0.00740 -0.04539 -0.03792 -0.92836 D61 1.22701 -0.00046 0.00787 -0.04983 -0.04196 1.18505 D62 -0.85578 -0.00009 0.01010 -0.04313 -0.03311 -0.88888 D63 1.21835 -0.00020 0.00620 -0.03832 -0.03205 1.18630 D64 -2.94738 -0.00034 0.00667 -0.04276 -0.03610 -2.98348 D65 1.74746 0.00005 0.01076 -0.00067 0.01010 1.75757 D66 -0.28126 0.00015 0.01114 -0.00362 0.00751 -0.27375 D67 -2.40941 0.00016 0.01107 0.00071 0.01178 -2.39763 D68 -2.36848 0.00014 0.00699 0.00647 0.01347 -2.35500 D69 1.88598 0.00024 0.00738 0.00353 0.01089 1.89687 D70 -0.24217 0.00025 0.00730 0.00785 0.01515 -0.22701 D71 -0.31784 -0.00001 0.00909 0.00305 0.01213 -0.30570 D72 -2.34656 0.00008 0.00947 0.00011 0.00955 -2.33701 D73 1.80848 0.00009 0.00940 0.00443 0.01381 1.82229 D74 -2.47638 0.00013 -0.02318 0.02161 -0.00159 -2.47797 D75 -0.40355 -0.00003 -0.02325 0.02183 -0.00144 -0.40499 D76 1.66362 0.00002 -0.02449 0.02313 -0.00135 1.66227 D77 1.71041 -0.00010 -0.02037 0.01412 -0.00625 1.70415 D78 -2.49995 -0.00026 -0.02044 0.01434 -0.00610 -2.50605 D79 -0.43279 -0.00020 -0.02168 0.01564 -0.00601 -0.43880 D80 -0.41670 -0.00021 -0.02274 0.01797 -0.00475 -0.42146 D81 1.65613 -0.00038 -0.02281 0.01820 -0.00460 1.65152 D82 -2.55990 -0.00032 -0.02405 0.01950 -0.00451 -2.56441 D83 0.44757 0.00013 0.00703 -0.01469 -0.00765 0.43991 D84 -1.58731 -0.00015 0.00728 -0.01651 -0.00921 -1.59652 D85 2.61379 0.00008 0.00899 -0.01620 -0.00722 2.60656 D86 2.44092 0.00011 0.00702 -0.00950 -0.00244 2.43848 D87 0.40605 -0.00017 0.00727 -0.01132 -0.00399 0.40205 D88 -1.67604 0.00006 0.00899 -0.01101 -0.00201 -1.67805 D89 -1.72284 0.00015 0.00719 -0.01388 -0.00668 -1.72952 D90 2.52546 -0.00012 0.00744 -0.01571 -0.00823 2.51723 D91 0.44338 0.00011 0.00915 -0.01539 -0.00625 0.43713 D92 3.13872 -0.00007 -0.00092 0.00557 0.00466 -3.13980 D93 -0.00539 -0.00019 -0.00036 0.00137 0.00101 -0.00438 D94 -0.01074 0.00021 -0.00026 0.00444 0.00419 -0.00656 D95 3.12833 0.00009 0.00029 0.00024 0.00053 3.12887 D96 -0.00752 -0.00023 -0.00018 -0.00483 -0.00501 -0.01253 D97 3.13667 -0.00010 -0.00075 -0.00049 -0.00124 3.13543 D98 3.13503 -0.00012 0.00029 -0.00213 -0.00185 3.13318 D99 -0.00396 0.00000 -0.00029 0.00221 0.00192 -0.00204 Item Value Threshold Converged? Maximum Force 0.013440 0.002500 NO RMS Force 0.001854 0.001667 NO Maximum Displacement 0.607977 0.010000 NO RMS Displacement 0.124285 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.799353 0.000000 3 O 1.658120 1.648269 0.000000 4 O 1.588558 4.098478 2.573013 0.000000 5 O 1.597091 3.206563 2.560355 2.460307 0.000000 6 O 3.264222 1.578608 2.553552 4.670880 4.023267 7 O 4.099002 1.591610 2.553384 5.107697 4.589504 8 O 6.316462 6.899724 5.667262 5.542578 7.569805 9 O 5.008042 5.972556 4.767333 4.487234 6.527818 10 O 4.140900 5.572336 3.989199 2.926956 5.035584 11 O 1.487371 3.214836 2.554529 2.632000 2.663333 12 O 3.183825 1.487918 2.554844 4.524186 2.807820 13 O 6.012945 8.114311 6.479442 4.528974 6.932361 14 O 9.483810 11.441208 9.845240 7.918232 9.831708 15 N 6.378565 7.923638 6.350552 4.966945 7.134946 16 N 7.596969 9.630753 7.995034 6.026246 8.189046 17 C 2.651230 4.923668 3.346759 1.448903 3.852978 18 C 5.506181 6.746063 5.230881 4.300413 6.447081 19 C 3.444045 4.971450 3.401339 2.456404 4.697705 20 C 5.857409 7.010707 5.568839 4.810735 7.074340 21 C 4.762363 6.178926 4.722712 3.823124 6.128595 22 C 6.515056 8.452331 6.817757 4.990734 7.281333 23 C 8.486769 10.349496 8.753924 6.937618 8.928786 24 C 7.307394 8.660796 7.157276 5.931261 7.871596 25 C 8.280529 9.806787 8.282930 6.826180 8.712858 26 H 2.146210 2.673437 2.547875 3.275727 0.992356 27 H 2.766490 2.138331 2.518703 4.150226 3.739465 28 H 4.556261 2.143670 3.023365 5.472211 4.778505 29 H 6.105699 6.571411 5.439175 5.512697 7.476757 30 H 5.722246 6.793789 5.624861 5.178635 7.263886 31 H 7.920230 10.139443 8.492982 6.340092 8.504628 32 H 2.752128 4.965515 3.563908 2.091281 4.141240 33 H 3.470113 5.919028 4.326967 2.032929 4.410920 34 H 5.996446 6.832046 5.444806 4.942887 6.854439 35 H 3.161569 4.106103 2.661511 2.674588 4.489956 36 H 6.771784 8.072815 6.609666 5.628510 7.981618 37 H 5.097453 6.875147 5.378221 4.020603 6.424348 38 H 7.386544 8.397797 6.999700 6.154157 7.929840 39 H 9.085771 10.467493 9.003331 7.677183 9.414440 6 7 8 9 10 6 O 0.000000 7 O 2.469186 0.000000 8 O 7.216960 6.565913 0.000000 9 O 5.807625 6.093684 2.624672 0.000000 10 O 6.288166 5.809210 3.171091 3.531786 0.000000 11 O 2.919008 4.581739 6.812116 4.981766 5.097171 12 O 2.643885 2.615872 8.093297 7.247754 6.337734 13 O 8.508782 8.589303 4.365724 4.279179 3.034591 14 O 12.257307 11.762333 7.492728 8.530249 6.120765 15 N 8.639453 8.052595 3.598264 4.781047 2.367138 16 N 10.283368 10.012810 5.647382 6.327681 4.225077 17 C 5.218323 5.728552 4.597777 3.307098 2.412642 18 C 7.398811 6.761467 2.382710 3.613472 1.413318 19 C 5.366278 5.350753 3.131493 2.413109 1.431451 20 C 7.353642 6.982971 1.413898 2.467075 2.392427 21 C 6.312441 6.420387 2.427616 1.430249 2.389761 22 C 9.035775 8.799536 4.405236 4.971229 2.999912 23 C 11.152892 10.619704 6.305743 7.396302 4.951658 24 C 9.542029 8.664702 4.418440 6.012592 3.336447 25 C 10.718909 9.890038 5.678817 7.176846 4.494293 26 H 3.635530 4.054831 7.971523 7.007267 5.619758 27 H 0.985963 3.247787 7.033794 5.349393 5.991073 28 H 3.308327 0.971879 6.943442 6.763402 6.040620 29 H 6.692369 6.250482 0.977803 1.957728 3.578071 30 H 6.483211 6.959402 3.152437 0.969849 4.297542 31 H 10.706356 10.637962 6.345249 6.715656 4.897972 32 H 4.921225 5.856926 4.964130 3.091719 3.356516 33 H 6.262599 6.747888 4.970578 3.888677 2.598192 34 H 7.601856 6.612629 2.339304 4.184543 2.057949 35 H 4.494337 4.333924 3.165902 2.421286 2.070717 36 H 8.358440 8.072039 2.077421 3.076595 3.249041 37 H 6.929575 7.291028 3.309855 2.087365 2.951065 38 H 9.356632 8.222787 4.229440 6.129926 3.449154 39 H 11.469024 10.466807 6.430048 8.117401 5.349291 11 12 13 14 15 11 O 0.000000 12 O 3.768500 0.000000 13 O 6.555135 8.850533 0.000000 14 O 10.425135 11.844525 4.568779 0.000000 15 N 7.282089 8.633298 2.304927 4.061181 0.000000 16 N 8.399917 10.185221 2.283603 2.286777 2.333552 17 C 3.153006 5.652244 3.437933 7.403465 4.249584 18 C 6.355764 7.607852 2.802671 5.533795 1.474224 19 C 4.062270 5.924627 3.288412 7.173030 3.450354 20 C 6.379709 8.085309 2.954562 6.414143 2.566353 21 C 5.050768 7.275278 2.923901 7.143641 3.450572 22 C 7.269664 9.122519 1.225368 3.590745 1.394762 23 C 9.435563 10.824510 3.617700 1.218492 2.845715 24 C 8.356054 9.263188 3.547860 3.576174 1.384439 25 C 9.344646 10.303766 4.068661 2.395777 2.408807 26 H 3.057609 1.924245 7.760604 10.609573 7.793690 27 H 2.072704 3.109311 7.941919 11.845406 8.312687 28 H 5.248398 2.676335 8.944274 11.796209 8.202725 29 H 6.409723 7.862957 4.764208 8.285409 4.371911 30 H 5.525315 8.072797 4.439447 8.770566 5.242272 31 H 8.613146 10.668538 2.467892 2.484830 3.238490 32 H 2.689808 5.792976 4.011325 8.252093 5.120638 33 H 3.986348 6.520101 2.694865 6.572933 3.872334 34 H 6.937780 7.692841 3.845021 5.914269 2.050994 35 H 3.755413 5.205691 4.366645 8.116505 4.260169 36 H 7.224083 9.137988 2.760689 6.012224 2.639097 37 H 5.262565 7.889532 2.331974 6.825808 3.589425 38 H 8.496951 9.015310 4.383335 4.508319 2.082692 39 H 10.221921 10.901625 5.150088 2.703534 3.390080 16 17 18 19 20 16 N 0.000000 17 C 5.294912 0.000000 18 C 3.700370 3.545398 0.000000 19 C 5.068714 1.519684 2.355075 0.000000 20 C 4.403228 3.711658 1.544007 2.422985 0.000000 21 C 4.935041 2.538973 2.437437 1.538450 1.549951 22 C 1.379387 4.123382 2.478901 3.741281 3.102321 23 C 1.413119 6.379900 4.317978 6.029871 5.240340 24 C 2.675042 5.434963 2.470617 4.616472 3.685956 25 C 2.385144 6.371802 3.735303 5.753863 4.856833 26 H 9.000960 4.628037 7.008642 5.290654 7.630137 27 H 9.809498 4.600445 7.130177 4.941828 7.016506 28 H 10.183905 6.213617 6.976258 5.800093 7.372422 29 H 6.322565 4.522051 3.091579 3.132574 1.921588 30 H 6.547399 3.891389 4.238610 3.205780 2.916322 31 H 1.014200 5.565162 4.498051 5.559398 5.026257 32 H 6.070998 1.094888 4.349187 2.155619 4.167743 33 H 4.476850 1.090962 3.552780 2.150871 3.841581 34 H 4.382903 4.383338 1.093512 3.074848 2.142745 35 H 6.077639 2.156925 2.964270 1.098238 2.943616 36 H 4.047270 4.425498 2.201455 3.337548 1.097099 37 H 4.549890 2.594117 2.985161 2.185544 2.182360 38 H 3.756569 5.771421 2.579418 4.772384 3.832251 39 H 3.375763 7.329010 4.595508 6.672980 5.755231 21 22 23 24 25 21 C 0.000000 22 C 3.569030 0.000000 23 C 6.012497 2.516642 0.000000 24 C 4.748279 2.414917 2.430073 0.000000 25 C 5.854526 2.843478 1.455685 1.348943 0.000000 26 H 6.733752 8.063161 9.681674 8.465380 9.356743 27 H 5.831004 8.569340 10.765208 9.310684 10.450463 28 H 6.954613 9.034338 10.674463 8.671944 9.861837 29 H 2.305861 5.020745 7.103155 5.308579 6.565729 30 H 1.963129 5.249870 7.688251 6.513654 7.598912 31 H 5.352478 2.028806 2.072499 3.689002 3.306446 32 H 2.732114 4.888115 7.251323 6.378920 7.321037 33 H 2.845852 3.441051 5.629763 5.067485 5.826973 34 H 3.251128 3.334776 4.707000 2.455434 3.803834 35 H 2.157733 4.749329 6.948151 5.292032 6.515257 36 H 2.216017 2.897453 4.911829 3.717354 4.699390 37 H 1.089626 3.274999 5.784149 4.965761 5.893757 38 H 5.004068 3.355303 3.432552 1.084302 2.131139 39 H 6.831406 3.924949 2.187579 2.125345 1.081570 26 27 28 29 30 26 H 0.000000 27 H 3.573061 0.000000 28 H 4.161087 4.086781 0.000000 29 H 7.845969 6.486339 6.744670 0.000000 30 H 7.784870 5.954394 7.668064 2.471801 0.000000 31 H 9.373798 10.156721 10.857425 6.935193 6.829363 32 H 4.875315 4.166567 6.478875 4.682453 3.517301 33 H 5.286420 5.616137 7.172500 5.033160 4.323766 34 H 7.295968 7.470788 6.719677 3.183265 4.874514 35 H 4.901814 4.197206 4.834115 2.987280 3.353700 36 H 8.595892 7.967584 8.468961 2.578916 3.208582 37 H 7.138222 6.328106 7.845796 3.226211 2.179560 38 H 8.413183 9.234922 8.154448 5.157774 6.723258 39 H 10.004963 11.262298 10.352559 7.356769 8.569925 31 32 33 34 35 31 H 0.000000 32 H 6.235802 0.000000 33 H 4.630014 1.789903 0.000000 34 H 5.280498 5.195753 4.518312 0.000000 35 H 6.621910 2.543686 3.055973 3.369884 0.000000 36 H 4.590626 4.817335 4.342055 2.801743 3.978661 37 H 4.776853 2.655451 2.548038 3.961043 3.018989 38 H 4.769931 6.724975 5.591170 2.091855 5.244523 39 H 4.219916 8.308837 6.820989 4.464227 7.358137 36 37 38 39 36 H 0.000000 37 H 2.390364 0.000000 38 H 4.039898 5.432198 0.000000 39 H 5.617012 6.934763 2.488371 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.668183 -1.165705 -0.835995 2 15 0 -4.526722 -0.058043 0.940321 3 8 0 -2.948645 -0.209229 0.489094 4 8 0 -1.088285 -1.318624 -0.899683 5 8 0 -3.099476 -2.624070 -0.348291 6 8 0 -5.184844 0.813345 -0.199662 7 8 0 -4.481935 0.960168 2.162803 8 8 0 1.529546 3.246187 0.840900 9 8 0 0.078044 2.992845 -1.331164 10 8 0 1.025807 0.132748 0.511417 11 8 0 -3.350220 -0.557483 -2.009522 12 8 0 -5.079550 -1.409019 1.228672 13 8 0 3.166413 0.046777 -1.637806 14 8 0 6.701966 -2.142928 0.253966 15 7 0 3.388395 0.170981 0.653042 16 7 0 4.924821 -1.016202 -0.641351 17 6 0 -0.251420 -0.293944 -1.490450 18 6 0 2.143270 0.944050 0.812305 19 6 0 0.174443 0.742892 -0.464266 20 6 0 2.026823 2.239969 -0.018954 21 6 0 0.968422 1.898011 -1.098399 22 6 0 3.778442 -0.249392 -0.618379 23 6 0 5.716465 -1.452252 0.444957 24 6 0 4.091951 -0.229765 1.776021 25 6 0 5.203699 -0.992189 1.727311 26 1 0 -3.899413 -2.559409 0.235395 27 1 0 -4.730483 0.664415 -1.061925 28 1 0 -4.461350 0.488270 3.012178 29 1 0 0.829031 3.700914 0.332373 30 1 0 0.406109 3.493683 -2.094146 31 1 0 5.217073 -1.324207 -1.562396 32 1 0 -0.784817 0.191463 -2.314250 33 1 0 0.625201 -0.818853 -1.872818 34 1 0 2.118658 1.228603 1.867858 35 1 0 -0.709999 1.157620 0.037618 36 1 0 2.990658 2.533988 -0.452777 37 1 0 1.456356 1.585247 -2.021103 38 1 0 3.679477 0.122934 2.714733 39 1 0 5.731425 -1.281914 2.625843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3702494 0.0869601 0.0821395 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2838.2531338231 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45775508 A.U. after 13 cycles Convg = 0.2854D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006596429 RMS 0.001027539 Step number 55 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.70D-01 RLast= 3.10D-01 DXMaxT set to 9.29D-01 Eigenvalues --- 0.00098 0.00227 0.00320 0.00413 0.00543 Eigenvalues --- 0.00568 0.00837 0.01136 0.01174 0.01455 Eigenvalues --- 0.01746 0.02319 0.02460 0.02603 0.02652 Eigenvalues --- 0.02673 0.02783 0.02827 0.02959 0.03415 Eigenvalues --- 0.03650 0.03905 0.04245 0.04617 0.05249 Eigenvalues --- 0.05323 0.05453 0.05736 0.05809 0.06059 Eigenvalues --- 0.06325 0.06697 0.06850 0.07724 0.07963 Eigenvalues --- 0.08705 0.11058 0.12090 0.13751 0.14081 Eigenvalues --- 0.14388 0.15216 0.15322 0.15626 0.15833 Eigenvalues --- 0.15978 0.16000 0.16012 0.16120 0.16369 Eigenvalues --- 0.16499 0.16677 0.17563 0.17872 0.18585 Eigenvalues --- 0.19018 0.20116 0.21553 0.21906 0.22084 Eigenvalues --- 0.22470 0.22670 0.23369 0.23752 0.24337 Eigenvalues --- 0.24662 0.25070 0.25636 0.26837 0.28180 Eigenvalues --- 0.28545 0.31068 0.33627 0.33849 0.34255 Eigenvalues --- 0.34308 0.34521 0.34829 0.35861 0.36724 Eigenvalues --- 0.37856 0.38929 0.41542 0.44199 0.46368 Eigenvalues --- 0.48540 0.49305 0.50221 0.51154 0.51775 Eigenvalues --- 0.52065 0.52967 0.54960 0.56407 0.58254 Eigenvalues --- 0.61035 0.61942 0.62543 0.67228 0.74660 Eigenvalues --- 0.77159 0.78391 0.80929 0.85722 0.93937 Eigenvalues --- 0.95053 0.95416 0.98566 1.00067 1.01514 Eigenvalues --- 1.124051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.32840 0.29291 -0.04936 -0.39169 -0.18026 Cosine: 0.741 > 0.670 Length: 1.393 GDIIS step was calculated using 5 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.10941765 RMS(Int)= 0.00672624 Iteration 2 RMS(Cart)= 0.00812805 RMS(Int)= 0.00019089 Iteration 3 RMS(Cart)= 0.00014879 RMS(Int)= 0.00012105 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13339 -0.00114 -0.00946 -0.00968 -0.01914 3.11425 R2 3.00194 -0.00381 -0.01315 -0.00498 -0.01813 2.98381 R3 3.01806 -0.00644 0.00124 -0.00511 -0.00386 3.01420 R4 2.81072 0.00081 0.00660 0.00204 0.00863 2.81936 R5 3.11478 -0.00276 0.01498 0.00569 0.02067 3.13544 R6 2.98314 0.00660 -0.00043 0.00878 0.00835 2.99149 R7 3.00771 0.00236 0.00286 0.00374 0.00661 3.01431 R8 2.81176 -0.00002 -0.00032 -0.00133 -0.00165 2.81011 R9 2.73803 0.00123 0.00111 -0.00001 0.00110 2.73913 R10 1.87528 -0.00161 -0.00391 -0.00436 -0.00827 1.86701 R11 1.86320 0.00083 0.01076 0.00584 0.01660 1.87980 R12 1.83659 0.00038 -0.00047 0.00016 -0.00030 1.83628 R13 2.67188 -0.00007 -0.00199 0.00173 -0.00026 2.67162 R14 1.84778 -0.00046 0.00157 -0.00055 0.00103 1.84881 R15 2.70278 -0.00034 -0.00250 -0.00092 -0.00342 2.69936 R16 1.83275 -0.00028 0.00104 -0.00005 0.00098 1.83373 R17 2.67078 -0.00060 -0.00414 0.00555 0.00143 2.67222 R18 2.70505 -0.00003 -0.00069 -0.00237 -0.00318 2.70187 R19 2.31561 -0.00065 0.00075 -0.00074 0.00001 2.31562 R20 2.30262 -0.00008 -0.00019 0.00036 0.00017 2.30279 R21 2.78588 -0.00088 0.00270 -0.00601 -0.00331 2.78257 R22 2.63572 0.00134 0.00061 0.00326 0.00388 2.63960 R23 2.61621 -0.00036 -0.00028 -0.00011 -0.00039 2.61582 R24 2.60666 -0.00043 -0.00124 -0.00163 -0.00287 2.60379 R25 2.67041 0.00073 0.00096 0.00121 0.00217 2.67258 R26 1.91656 0.00007 0.00006 -0.00021 -0.00015 1.91641 R27 2.87179 -0.00005 0.00067 -0.00090 -0.00024 2.87155 R28 2.06904 0.00010 -0.00024 0.00043 0.00019 2.06923 R29 2.06162 -0.00007 -0.00257 0.00084 -0.00173 2.05989 R30 2.91775 0.00002 -0.00133 -0.00104 -0.00222 2.91553 R31 2.06644 0.00013 -0.00042 0.00038 -0.00004 2.06640 R32 2.90725 0.00016 0.00291 0.00015 0.00293 2.91018 R33 2.07537 -0.00053 -0.00048 -0.00038 -0.00086 2.07451 R34 2.92898 -0.00007 0.00050 -0.00373 -0.00317 2.92582 R35 2.07322 0.00012 0.00139 -0.00060 0.00079 2.07401 R36 2.05909 0.00042 0.00131 0.00100 0.00231 2.06140 R37 2.75085 -0.00006 -0.00073 -0.00164 -0.00237 2.74847 R38 2.54913 0.00024 -0.00001 0.00056 0.00055 2.54968 R39 2.04903 0.00009 -0.00002 -0.00028 -0.00030 2.04873 R40 2.04387 0.00003 -0.00015 -0.00032 -0.00047 2.04340 A1 1.82946 0.00096 0.00775 -0.00185 0.00586 1.83533 A2 1.81010 0.00196 -0.00478 0.00696 0.00214 1.81224 A3 1.89344 -0.00276 0.01083 -0.00985 0.00099 1.89443 A4 1.76493 -0.00027 0.00181 0.01056 0.01234 1.77727 A5 2.05306 0.00054 -0.00616 -0.00284 -0.00907 2.04399 A6 2.08347 0.00002 -0.00797 -0.00141 -0.00939 2.07408 A7 1.82563 -0.00331 0.00055 -0.00496 -0.00445 1.82118 A8 1.81523 0.00046 -0.00122 -0.00470 -0.00596 1.80927 A9 1.90233 0.00277 -0.01028 0.00224 -0.00802 1.89431 A10 1.78571 0.00089 -0.00704 -0.00188 -0.00898 1.77673 A11 2.07858 -0.00070 0.01575 -0.00652 0.00921 2.08779 A12 2.02914 -0.00037 0.00079 0.01407 0.01481 2.04395 A13 2.01931 -0.00258 -0.00154 -0.00124 -0.00279 2.01652 A14 2.12082 -0.00094 -0.00014 -0.01205 -0.01219 2.10863 A15 1.91538 -0.00018 -0.00764 -0.00291 -0.01055 1.90483 A16 1.93483 -0.00124 -0.02904 -0.01406 -0.04310 1.89173 A17 1.94039 -0.00054 -0.00911 -0.00344 -0.01255 1.92783 A18 1.84071 -0.00006 0.00180 -0.00284 -0.00105 1.83966 A19 1.88889 0.00058 -0.00121 0.00218 0.00097 1.88986 A20 1.95054 -0.00027 0.00510 -0.00563 -0.00156 1.94898 A21 2.08601 -0.00104 0.00245 -0.00027 0.00215 2.08816 A22 2.08676 0.00088 -0.00143 -0.00063 -0.00208 2.08468 A23 2.10604 0.00015 -0.00055 -0.00034 -0.00091 2.10514 A24 2.24505 0.00006 0.00013 0.00059 0.00072 2.24577 A25 2.00803 0.00008 0.00042 0.00052 0.00095 2.00897 A26 2.02972 -0.00014 -0.00059 -0.00115 -0.00175 2.02797 A27 1.94877 0.00180 -0.00121 0.00225 0.00099 1.94976 A28 1.91658 -0.00099 -0.00355 -0.00509 -0.00870 1.90788 A29 1.84081 -0.00051 -0.00323 0.00659 0.00333 1.84414 A30 1.91996 0.00014 -0.00439 0.00089 -0.00355 1.91641 A31 1.91746 -0.00066 0.00906 -0.00339 0.00566 1.92312 A32 1.91884 0.00019 0.00369 -0.00114 0.00256 1.92139 A33 1.92173 -0.00015 0.00710 -0.00561 0.00158 1.92331 A34 1.88342 0.00031 0.00043 -0.00147 -0.00138 1.88204 A35 1.91462 0.00005 -0.00318 0.00147 -0.00160 1.91302 A36 2.03272 -0.00068 -0.00077 0.00181 0.00120 2.03391 A37 1.83356 0.00039 -0.00391 0.00471 0.00075 1.83431 A38 1.87505 0.00012 -0.00021 -0.00053 -0.00074 1.87431 A39 1.91359 -0.00007 0.00651 -0.00148 0.00526 1.91885 A40 1.86925 0.00025 0.00538 -0.00613 -0.00132 1.86793 A41 1.90546 -0.00004 -0.00604 0.00427 -0.00162 1.90383 A42 1.95904 -0.00064 -0.00412 0.00081 -0.00306 1.95598 A43 1.91830 0.00059 -0.00421 0.00514 0.00080 1.91910 A44 1.89700 -0.00009 0.00256 -0.00275 -0.00015 1.89685 A45 1.87175 -0.00020 -0.00039 -0.00110 -0.00146 1.87029 A46 1.91812 0.00023 0.00021 -0.00281 -0.00258 1.91554 A47 1.93771 0.00004 0.00130 0.00213 0.00338 1.94110 A48 1.81447 -0.00001 0.00222 -0.00060 0.00137 1.81584 A49 1.95149 0.00008 -0.00140 0.00298 0.00171 1.95320 A50 1.96454 -0.00014 -0.00187 -0.00087 -0.00262 1.96192 A51 1.89711 0.00024 0.00097 0.00244 0.00366 1.90077 A52 1.94933 0.00009 -0.00202 0.00094 -0.00094 1.94839 A53 1.93979 -0.00004 -0.00113 0.00331 0.00207 1.94186 A54 1.80391 -0.00030 0.00312 -0.00707 -0.00452 1.79939 A55 1.94403 -0.00003 -0.00116 -0.00080 -0.00187 1.94217 A56 1.92548 0.00004 0.00047 0.00050 0.00114 1.92662 A57 2.14819 -0.00038 -0.00137 -0.00021 -0.00158 2.14661 A58 2.13602 0.00066 0.00127 0.00106 0.00233 2.13834 A59 1.99889 -0.00028 0.00012 -0.00084 -0.00072 1.99817 A60 2.10308 -0.00017 -0.00069 -0.00086 -0.00155 2.10153 A61 2.21695 0.00012 0.00059 0.00058 0.00118 2.21813 A62 1.96312 0.00005 0.00010 0.00030 0.00039 1.96351 A63 2.15693 -0.00005 0.00076 0.00015 0.00090 2.15783 A64 1.99847 0.00005 0.00048 0.00062 0.00110 1.99957 A65 2.12777 0.00000 -0.00124 -0.00077 -0.00202 2.12576 A66 2.09526 0.00007 -0.00046 0.00003 -0.00045 2.09481 A67 2.06612 -0.00003 0.00075 0.00081 0.00155 2.06767 A68 2.12179 -0.00004 -0.00029 -0.00083 -0.00112 2.12067 D1 -2.98968 -0.00186 -0.06850 -0.03901 -0.10745 -3.09713 D2 -1.14552 -0.00116 -0.06558 -0.02577 -0.09133 -1.23686 D3 1.08631 -0.00151 -0.07184 -0.02879 -0.10071 0.98560 D4 -1.42698 0.00043 -0.00603 -0.06224 -0.06820 -1.49518 D5 2.97873 -0.00186 -0.00375 -0.07277 -0.07654 2.90219 D6 0.67752 -0.00205 0.01005 -0.07807 -0.06807 0.60945 D7 0.65700 -0.00099 0.10161 0.01086 0.11246 0.76945 D8 2.54962 0.00051 0.10912 0.01429 0.12343 2.67305 D9 -1.45115 0.00102 0.09626 0.01900 0.11525 -1.33589 D10 -1.22266 0.00137 -0.01056 -0.00961 -0.02016 -1.24281 D11 -3.08988 0.00138 -0.00265 -0.00425 -0.00688 -3.09676 D12 1.01826 0.00006 0.00279 -0.01940 -0.01663 1.00163 D13 0.52119 0.00201 0.13497 0.09502 0.22995 0.75114 D14 2.41016 0.00177 0.13137 0.08772 0.21910 2.62926 D15 -1.60807 0.00154 0.13778 0.10039 0.23819 -1.36988 D16 -1.66712 -0.00261 -0.00382 0.03819 0.03443 -1.63269 D17 2.71915 0.00052 -0.00161 0.04564 0.04401 2.76316 D18 0.42397 0.00096 -0.01712 0.04568 0.02851 0.45248 D19 1.56203 0.00072 -0.02474 0.14118 0.11646 1.67849 D20 -0.57245 0.00001 -0.01575 0.14208 0.12630 -0.44614 D21 -2.63918 0.00058 -0.01646 0.14233 0.12587 -2.51330 D22 -2.34768 0.00014 0.01755 -0.03190 -0.01422 -2.36190 D23 -0.38598 0.00013 0.02004 -0.03453 -0.01462 -0.40060 D24 1.79892 0.00015 0.01872 -0.03616 -0.01745 1.78147 D25 -2.63412 -0.00012 -0.02566 0.01810 -0.00780 -2.64192 D26 1.66997 0.00006 -0.02890 0.02469 -0.00397 1.66600 D27 -0.48862 -0.00002 -0.02720 0.02092 -0.00629 -0.49490 D28 -2.21643 0.00045 0.03706 -0.05063 -0.01350 -2.22993 D29 0.01941 -0.00030 0.04128 -0.05330 -0.01187 0.00754 D30 2.05714 0.00004 0.03954 -0.05397 -0.01439 2.04275 D31 2.37887 -0.00035 -0.04967 0.06712 0.01745 2.39632 D32 0.24909 0.00031 -0.05166 0.07077 0.01889 0.26798 D33 -1.80190 0.00030 -0.05452 0.07516 0.02065 -1.78124 D34 1.17459 -0.00024 -0.01371 0.00313 -0.01069 1.16391 D35 -0.97631 -0.00002 -0.01959 0.00844 -0.01106 -0.98736 D36 -3.04829 -0.00005 -0.01605 0.00468 -0.01135 -3.05964 D37 -1.86739 -0.00018 -0.01869 0.01724 -0.00156 -1.86895 D38 2.26489 0.00005 -0.02457 0.02255 -0.00193 2.26297 D39 0.19291 0.00002 -0.02103 0.01879 -0.00223 0.19069 D40 0.06322 0.00014 -0.00458 0.01141 0.00684 0.07006 D41 -3.09206 0.00013 -0.00294 0.01145 0.00851 -3.08355 D42 3.10408 0.00012 0.00041 -0.00288 -0.00247 3.10161 D43 -0.05120 0.00010 0.00205 -0.00284 -0.00079 -0.05200 D44 3.08483 -0.00013 0.00631 -0.01203 -0.00571 3.07911 D45 -0.06061 -0.00017 0.00395 -0.01358 -0.00963 -0.07025 D46 0.04401 0.00000 0.00108 0.00225 0.00333 0.04734 D47 -3.10143 -0.00004 -0.00128 0.00069 -0.00059 -3.10202 D48 -3.12097 -0.00009 -0.00041 0.00411 0.00371 -3.11726 D49 0.03421 -0.00007 -0.00201 0.00409 0.00208 0.03629 D50 -0.01090 0.00001 -0.00183 0.00237 0.00054 -0.01036 D51 -3.13891 0.00003 -0.00343 0.00234 -0.00109 -3.14000 D52 3.12819 0.00021 -0.00064 -0.00104 -0.00169 3.12651 D53 -0.00567 -0.00008 -0.00098 -0.00401 -0.00500 -0.01067 D54 0.01845 0.00010 0.00078 0.00070 0.00147 0.01992 D55 -3.11541 -0.00018 0.00044 -0.00228 -0.00184 -3.11725 D56 1.14711 0.00007 -0.03642 0.03037 -0.00583 1.14127 D57 -3.06089 -0.00007 -0.02795 0.02223 -0.00594 -3.06684 D58 -0.94749 -0.00020 -0.03047 0.02285 -0.00763 -0.95512 D59 -3.00354 0.00014 -0.04493 0.02604 -0.01866 -3.02221 D60 -0.92836 -0.00000 -0.03647 0.01790 -0.01877 -0.94713 D61 1.18505 -0.00014 -0.03899 0.01852 -0.02046 1.16459 D62 -0.88888 0.00003 -0.03734 0.02301 -0.01413 -0.90301 D63 1.18630 -0.00010 -0.02888 0.01486 -0.01424 1.17206 D64 -2.98348 -0.00024 -0.03140 0.01549 -0.01592 -2.99940 D65 1.75757 0.00033 -0.01305 0.00949 -0.00357 1.75399 D66 -0.27375 0.00016 -0.01416 0.01343 -0.00067 -0.27442 D67 -2.39763 0.00029 -0.01255 0.01323 0.00071 -2.39692 D68 -2.35500 -0.00012 -0.00380 0.00210 -0.00173 -2.35673 D69 1.89687 -0.00029 -0.00491 0.00604 0.00118 1.89805 D70 -0.22701 -0.00015 -0.00330 0.00585 0.00256 -0.22446 D71 -0.30570 0.00004 -0.00942 0.00882 -0.00058 -0.30628 D72 -2.33701 -0.00013 -0.01053 0.01276 0.00233 -2.33469 D73 1.82229 0.00001 -0.00892 0.01257 0.00371 1.82599 D74 -2.47797 -0.00021 0.04060 -0.05654 -0.01587 -2.49384 D75 -0.40499 -0.00016 0.04032 -0.05800 -0.01763 -0.42261 D76 1.66227 -0.00030 0.04212 -0.06185 -0.01976 1.64251 D77 1.70415 0.00009 0.03149 -0.05118 -0.01967 1.68448 D78 -2.50605 0.00015 0.03122 -0.05264 -0.02143 -2.52748 D79 -0.43880 0.00001 0.03301 -0.05650 -0.02356 -0.46235 D80 -0.42146 -0.00017 0.03774 -0.05629 -0.01859 -0.44004 D81 1.65152 -0.00011 0.03747 -0.05775 -0.02034 1.63119 D82 -2.56441 -0.00026 0.03926 -0.06161 -0.02247 -2.58688 D83 0.43991 0.00018 -0.01460 0.02867 0.01406 0.45397 D84 -1.59652 0.00003 -0.01657 0.02936 0.01274 -1.58377 D85 2.60656 0.00022 -0.01717 0.03399 0.01689 2.62345 D86 2.43848 0.00004 -0.01383 0.02588 0.01195 2.45043 D87 0.40205 -0.00011 -0.01579 0.02657 0.01063 0.41269 D88 -1.67805 0.00008 -0.01640 0.03120 0.01478 -1.66327 D89 -1.72952 0.00006 -0.01512 0.02863 0.01346 -1.71606 D90 2.51723 -0.00009 -0.01708 0.02932 0.01215 2.52938 D91 0.43713 0.00010 -0.01768 0.03395 0.01630 0.45343 D92 -3.13980 -0.00013 0.00375 -0.00045 0.00329 -3.13651 D93 -0.00438 -0.00020 0.00053 -0.00020 0.00032 -0.00406 D94 -0.00656 0.00017 0.00411 0.00275 0.00686 0.00030 D95 3.12887 0.00010 0.00088 0.00301 0.00389 3.13275 D96 -0.01253 -0.00015 -0.00440 -0.00222 -0.00662 -0.01915 D97 3.13543 -0.00008 -0.00107 -0.00249 -0.00357 3.13186 D98 3.13318 -0.00011 -0.00187 -0.00056 -0.00243 3.13075 D99 -0.00204 -0.00004 0.00146 -0.00083 0.00062 -0.00142 Item Value Threshold Converged? Maximum Force 0.006596 0.002500 NO RMS Force 0.001028 0.001667 YES Maximum Displacement 0.475115 0.010000 NO RMS Displacement 0.106158 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.797583 0.000000 3 O 1.647990 1.659205 0.000000 4 O 1.578964 4.102393 2.563136 0.000000 5 O 1.595047 3.263942 2.552856 2.463727 0.000000 6 O 3.274462 1.583028 2.561352 4.628152 4.124475 7 O 4.094081 1.595106 2.558846 5.105320 4.616685 8 O 6.369908 7.068212 5.825157 5.527267 7.640152 9 O 5.044035 6.015875 4.870784 4.485065 6.566543 10 O 4.204581 5.765533 4.155871 2.929437 5.115940 11 O 1.491939 3.155244 2.550603 2.620335 2.658109 12 O 3.165208 1.487045 2.555974 4.556243 2.869964 13 O 6.027371 8.209671 6.590905 4.550722 6.947320 14 O 9.511841 11.626767 9.981421 7.942146 9.871551 15 N 6.434178 8.128283 6.518546 4.985505 7.210222 16 N 7.622432 9.783819 8.125986 6.051398 8.222368 17 C 2.634201 4.913930 3.369905 1.449485 3.844143 18 C 5.569066 6.952846 5.407234 4.305865 6.529131 19 C 3.492676 5.075890 3.525155 2.457601 4.751702 20 C 5.905448 7.159121 5.722131 4.810800 7.134846 21 C 4.794117 6.255277 4.838489 3.824067 6.164476 22 C 6.547419 8.602273 6.955586 5.014550 7.322428 23 C 8.522705 10.542937 8.899220 6.961234 8.979494 24 C 7.371941 8.908697 7.337414 5.948543 7.963960 25 C 8.337769 10.048349 8.453561 6.848551 8.795760 26 H 2.133915 2.765663 2.576069 3.295918 0.987980 27 H 2.763488 2.118725 2.565815 4.119140 3.757992 28 H 4.526672 2.138234 3.003861 5.467040 4.769785 29 H 6.160638 6.709254 5.586991 5.501244 7.545500 30 H 5.747064 6.806321 5.713455 5.180325 7.288275 31 H 7.931977 10.259748 8.605726 6.367647 8.516554 32 H 2.691747 4.845808 3.515343 2.085638 4.091885 33 H 3.429178 5.912237 4.351508 2.035255 4.377621 34 H 6.069689 7.083800 5.637066 4.939679 6.954370 35 H 3.249990 4.244728 2.818196 2.679647 4.580179 36 H 6.812042 8.206964 6.756162 5.635076 8.033465 37 H 5.102772 6.908815 5.464351 4.021472 6.427981 38 H 7.466757 8.683916 7.197617 6.168946 8.045434 39 H 9.148997 10.733578 9.179996 7.698794 9.508649 6 7 8 9 10 6 O 0.000000 7 O 2.466375 0.000000 8 O 7.221732 6.810303 0.000000 9 O 5.698174 6.195100 2.621874 0.000000 10 O 6.341111 6.041252 3.166347 3.536260 0.000000 11 O 2.877298 4.551761 6.845507 4.995545 5.128708 12 O 2.654117 2.630110 8.302531 7.297229 6.586392 13 O 8.446451 8.750138 4.375776 4.283492 3.031408 14 O 12.283976 12.013490 7.497988 8.531271 6.114777 15 N 8.679722 8.319732 3.595944 4.778784 2.367608 16 N 10.276087 10.231381 5.653534 6.329238 4.220220 17 C 5.106529 5.745849 4.584373 3.296267 2.415637 18 C 7.444732 7.029440 2.380359 3.614491 1.414078 19 C 5.341350 5.487624 3.116548 2.416108 1.429767 20 C 7.333444 7.202161 1.413761 2.463407 2.390859 21 C 6.233206 6.555875 2.423916 1.428437 2.388543 22 C 9.024415 9.013792 4.412229 4.973594 2.998420 23 C 11.185635 10.877566 6.309424 7.396991 4.946800 24 C 9.625940 8.975093 4.413061 6.009121 3.336141 25 C 10.797944 10.194019 5.676580 7.174985 4.493132 26 H 3.759886 4.130019 8.130788 7.079508 5.791877 27 H 0.994748 3.292420 7.145404 5.370505 6.088249 28 H 3.309456 0.971718 7.246857 6.897754 6.317067 29 H 6.671350 6.460031 0.978346 1.955990 3.580872 30 H 6.335338 7.036839 3.152944 0.970370 4.299376 31 H 10.669408 10.825699 6.355842 6.720905 4.893219 32 H 4.699098 5.772346 4.944114 3.073359 3.357545 33 H 6.137653 6.783240 4.970908 3.869465 2.613527 34 H 7.692954 6.930547 2.335577 4.185519 2.057463 35 H 4.520047 4.484648 3.133810 2.430693 2.067751 36 H 8.313299 8.284306 2.079982 3.065824 3.248839 37 H 6.806874 7.389589 3.311961 2.088160 2.940219 38 H 9.479750 8.571652 4.219071 6.125844 3.452785 39 H 11.574163 10.794171 6.424047 8.113526 5.347857 11 12 13 14 15 11 O 0.000000 12 O 3.648668 0.000000 13 O 6.509348 8.979166 0.000000 14 O 10.395298 12.108381 4.568901 0.000000 15 N 7.290795 8.907347 2.305780 4.061239 0.000000 16 N 8.365944 10.398097 2.283702 2.286870 2.333465 17 C 3.100118 5.660761 3.467963 7.434784 4.271908 18 C 6.382676 7.874591 2.804815 5.531571 1.472472 19 C 4.085468 6.058334 3.301020 7.178449 3.453796 20 C 6.392054 8.272946 2.964938 6.419438 2.564818 21 C 5.046530 7.371179 2.932477 7.147649 3.449739 22 C 7.245570 9.325647 1.225371 3.589792 1.396814 23 C 9.416296 11.096005 3.618861 1.218584 2.845794 24 C 8.377410 9.601203 3.548187 3.575682 1.384234 25 C 9.354212 10.639420 4.069748 2.395407 2.409462 26 H 2.995542 2.016159 7.826817 10.739874 7.966778 27 H 2.011641 3.000265 7.915887 11.871398 8.388943 28 H 5.192915 2.690306 9.153859 12.117490 8.536609 29 H 6.449118 8.028619 4.773852 8.290418 4.371468 30 H 5.520185 8.083924 4.440387 8.768006 5.235463 31 H 8.560710 10.836973 2.469560 2.482808 3.239157 32 H 2.585636 5.674865 4.061748 8.300881 5.147902 33 H 3.884162 6.532642 2.732579 6.626380 3.916651 34 H 6.984137 8.017589 3.847757 5.911781 2.050045 35 H 3.842647 5.368439 4.376408 8.112846 4.253209 36 H 7.218901 9.311240 2.775141 6.025060 2.640049 37 H 5.219431 7.934265 2.332362 6.824525 3.581750 38 H 8.541674 9.402474 4.384472 4.506893 2.083104 39 H 10.240528 11.274850 5.150941 2.704842 3.389844 16 17 18 19 20 16 N 0.000000 17 C 5.327306 0.000000 18 C 3.699144 3.553625 0.000000 19 C 5.076872 1.519558 2.353056 0.000000 20 C 4.409457 3.713317 1.542834 2.418551 0.000000 21 C 4.939999 2.537548 2.436493 1.540001 1.548275 22 C 1.377867 4.153951 2.480682 3.751331 3.109656 23 C 1.414268 6.410416 4.315759 6.035221 5.244633 24 C 2.674361 5.455689 2.467417 4.616593 3.682402 25 C 2.385355 6.398637 3.732924 5.756811 4.856300 26 H 9.110110 4.634906 7.189538 5.400473 7.767810 27 H 9.817702 4.529889 7.231980 4.992052 7.083658 28 H 10.464277 6.246899 7.305190 5.964493 7.647835 29 H 6.328376 4.508510 3.093903 3.124215 1.921124 30 H 6.545175 3.885368 4.236583 3.210778 2.911906 31 H 1.014119 5.601145 4.498442 5.571005 5.036489 32 H 6.121100 1.094989 4.356977 2.153005 4.170319 33 H 4.528627 1.090047 3.578269 2.154167 3.853706 34 H 4.381935 4.383587 1.093492 3.066326 2.141151 35 H 6.078771 2.157055 2.951713 1.097784 2.928066 36 H 4.059961 4.434217 2.201954 3.336549 1.097518 37 H 4.548595 2.595781 2.978303 2.186504 2.182619 38 H 3.755831 5.787953 2.577097 4.770604 3.825493 39 H 3.376451 7.354420 4.591637 6.673776 5.751918 21 22 23 24 25 21 C 0.000000 22 C 3.574627 0.000000 23 C 6.016006 2.516749 0.000000 24 C 4.745921 2.415900 2.428906 0.000000 25 C 5.854777 2.844552 1.454430 1.349233 0.000000 26 H 6.816449 8.178344 9.826497 8.675315 9.554398 27 H 5.845544 8.587359 10.805788 9.418619 10.541359 28 H 7.129009 9.306905 11.002481 9.060134 10.244294 29 H 2.303945 5.027651 7.107035 5.305662 6.564929 30 H 1.962558 5.247917 7.685167 6.505662 7.592446 31 H 5.361452 2.027978 2.072385 3.688242 3.305696 32 H 2.734488 4.932835 7.296439 6.402735 7.355228 33 H 2.841133 3.489253 5.683777 5.114341 5.880583 34 H 3.248788 3.337155 4.704311 2.451758 3.800597 35 H 2.158645 4.752824 6.943833 5.279330 6.505942 36 H 2.212990 2.909150 4.923002 3.717184 4.703396 37 H 1.090847 3.272457 5.782176 4.957786 5.888487 38 H 5.000226 3.357046 3.430511 1.084142 2.130090 39 H 6.829688 3.925783 2.187232 2.124740 1.081323 26 27 28 29 30 26 H 0.000000 27 H 3.571797 0.000000 28 H 4.205471 4.104451 0.000000 29 H 7.988913 6.591511 7.004027 0.000000 30 H 7.830323 5.936806 7.780784 2.472523 0.000000 31 H 9.446060 10.130990 11.101844 6.945177 6.831564 32 H 4.804172 3.997972 6.407096 4.658424 3.511471 33 H 5.272009 5.508040 7.233172 5.027369 4.303591 34 H 7.514987 7.617324 7.109046 3.185436 4.873368 35 H 5.053961 4.326293 4.999825 2.966817 3.365946 36 H 8.719621 8.007182 8.743414 2.574563 3.194383 37 H 7.172539 6.283393 7.982302 3.229683 2.182612 38 H 8.661785 9.384469 8.588525 5.151692 6.714554 39 H 10.225131 11.373278 10.764375 7.352597 8.561355 31 32 33 34 35 31 H 0.000000 32 H 6.295180 0.000000 33 H 4.680580 1.790839 0.000000 34 H 5.280901 5.191341 4.539610 0.000000 35 H 6.628616 2.533207 3.058792 3.346474 0.000000 36 H 4.608013 4.831068 4.361397 2.803023 3.966139 37 H 4.780315 2.677085 2.535866 3.955021 3.023986 38 H 4.769172 6.739389 5.634608 2.087782 5.227881 39 H 4.219615 8.339998 6.874886 4.458723 7.345250 36 37 38 39 36 H 0.000000 37 H 2.390964 0.000000 38 H 4.034953 5.423621 0.000000 39 H 5.618035 6.928253 2.485552 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.667231 -1.216956 -0.709772 2 15 0 -4.659070 -0.008161 0.838732 3 8 0 -3.039279 -0.242570 0.566168 4 8 0 -1.091869 -1.323284 -0.702422 5 8 0 -3.095491 -2.671967 -0.216102 6 8 0 -5.129098 0.913445 -0.359473 7 8 0 -4.691141 1.010529 2.065763 8 8 0 1.601893 3.271457 0.774969 9 8 0 0.098985 2.952102 -1.349533 10 8 0 1.097773 0.152484 0.566111 11 8 0 -3.305164 -0.656593 -1.936523 12 8 0 -5.301017 -1.334046 1.041799 13 8 0 3.166618 -0.023134 -1.642616 14 8 0 6.752305 -2.150019 0.226626 15 7 0 3.463986 0.198461 0.633145 16 7 0 4.953203 -1.050175 -0.658442 17 6 0 -0.277014 -0.322625 -1.362497 18 6 0 2.223967 0.974000 0.803630 19 6 0 0.209286 0.737909 -0.388928 20 6 0 2.077474 2.239658 -0.066420 21 6 0 0.987049 1.861783 -1.098573 22 6 0 3.812101 -0.278328 -0.632784 23 6 0 5.777041 -1.445704 0.420911 24 6 0 4.201768 -0.158995 1.748496 25 6 0 5.310393 -0.926267 1.696760 26 1 0 -3.977389 -2.617505 0.225931 27 1 0 -4.714124 0.574454 -1.197570 28 1 0 -4.757797 0.527671 2.906383 29 1 0 0.893012 3.714969 0.267084 30 1 0 0.409392 3.421784 -2.139890 31 1 0 5.215460 -1.400154 -1.573414 32 1 0 -0.858064 0.147116 -2.162950 33 1 0 0.570427 -0.863975 -1.783195 34 1 0 2.230173 1.294910 1.848955 35 1 0 -0.644684 1.180940 0.139833 36 1 0 3.025237 2.520948 -0.543041 37 1 0 1.445200 1.504250 -2.021728 38 1 0 3.822877 0.234941 2.684775 39 1 0 5.865961 -1.177416 2.589804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3795980 0.0849828 0.0797289 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2828.5756363142 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45893315 A.U. after 12 cycles Convg = 0.8249D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010698461 RMS 0.001202088 Step number 56 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 5.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00100 0.00226 0.00326 0.00440 0.00506 Eigenvalues --- 0.00567 0.00937 0.01141 0.01189 0.01445 Eigenvalues --- 0.01735 0.02135 0.02459 0.02603 0.02649 Eigenvalues --- 0.02671 0.02783 0.02826 0.02958 0.03407 Eigenvalues --- 0.03603 0.03821 0.04249 0.04622 0.05244 Eigenvalues --- 0.05322 0.05461 0.05735 0.05796 0.06046 Eigenvalues --- 0.06325 0.06675 0.06799 0.07719 0.07999 Eigenvalues --- 0.08699 0.11011 0.12134 0.14065 0.14122 Eigenvalues --- 0.14477 0.15227 0.15348 0.15623 0.15857 Eigenvalues --- 0.15979 0.16003 0.16010 0.16154 0.16399 Eigenvalues --- 0.16504 0.16783 0.17560 0.17766 0.18581 Eigenvalues --- 0.19016 0.20153 0.21551 0.21976 0.22334 Eigenvalues --- 0.22484 0.22967 0.23549 0.23824 0.24342 Eigenvalues --- 0.24650 0.25090 0.25640 0.26833 0.28155 Eigenvalues --- 0.28618 0.30896 0.32308 0.33646 0.33864 Eigenvalues --- 0.34263 0.34312 0.34655 0.34854 0.36679 Eigenvalues --- 0.37862 0.38925 0.41125 0.44169 0.44729 Eigenvalues --- 0.48541 0.49299 0.50228 0.51150 0.51774 Eigenvalues --- 0.51886 0.52895 0.54966 0.57072 0.59002 Eigenvalues --- 0.61037 0.61670 0.62521 0.67080 0.72625 Eigenvalues --- 0.77312 0.77912 0.80198 0.87094 0.93946 Eigenvalues --- 0.94510 0.95394 0.98584 1.00065 1.01669 Eigenvalues --- 1.092871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97715 0.25922 -0.46667 0.32765 -0.09519 DIIS coeff's: -0.00216 Cosine: 0.992 > 0.620 Length: 0.977 GDIIS step was calculated using 6 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.09821584 RMS(Int)= 0.00247197 Iteration 2 RMS(Cart)= 0.00416291 RMS(Int)= 0.00003945 Iteration 3 RMS(Cart)= 0.00001025 RMS(Int)= 0.00003897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003897 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11425 -0.00001 -0.00048 -0.00133 -0.00181 3.11244 R2 2.98381 0.00207 -0.00204 -0.00581 -0.00785 2.97596 R3 3.01420 -0.00366 0.00053 -0.00797 -0.00744 3.00676 R4 2.81936 -0.00150 -0.00008 0.00101 0.00093 2.82028 R5 3.13544 -0.00727 0.00046 -0.00699 -0.00653 3.12891 R6 2.99149 0.00320 0.00031 0.00761 0.00792 2.99941 R7 3.01431 -0.00015 0.00067 0.00388 0.00456 3.01887 R8 2.81011 0.00011 -0.00036 -0.00010 -0.00046 2.80965 R9 2.73913 0.00197 0.00034 0.00475 0.00509 2.74422 R10 1.86701 -0.00049 -0.00126 -0.00408 -0.00535 1.86167 R11 1.87980 -0.00354 -0.00046 0.00051 0.00005 1.87985 R12 1.83628 0.00074 -0.00011 0.00080 0.00069 1.83697 R13 2.67162 0.00015 -0.00107 -0.00251 -0.00357 2.66805 R14 1.84881 -0.00094 0.00000 -0.00096 -0.00096 1.84785 R15 2.69936 0.00035 0.00059 -0.00080 -0.00021 2.69914 R16 1.83373 -0.00081 0.00020 -0.00121 -0.00101 1.83272 R17 2.67222 -0.00050 -0.00093 -0.00406 -0.00497 2.66725 R18 2.70187 0.00035 -0.00069 0.00037 -0.00035 2.70151 R19 2.31562 -0.00099 0.00029 -0.00099 -0.00070 2.31491 R20 2.30279 -0.00023 0.00006 -0.00027 -0.00021 2.30258 R21 2.78257 -0.00047 0.00085 0.00124 0.00210 2.78466 R22 2.63960 0.00051 -0.00043 0.00297 0.00254 2.64213 R23 2.61582 -0.00035 -0.00022 -0.00130 -0.00152 2.61431 R24 2.60379 0.00038 -0.00037 -0.00071 -0.00108 2.60271 R25 2.67258 0.00031 -0.00003 0.00119 0.00117 2.67375 R26 1.91641 0.00014 -0.00011 0.00024 0.00013 1.91654 R27 2.87155 -0.00120 0.00029 -0.00208 -0.00178 2.86976 R28 2.06923 -0.00023 -0.00009 -0.00063 -0.00072 2.06850 R29 2.05989 0.00062 0.00003 -0.00005 -0.00002 2.05987 R30 2.91553 0.00046 0.00067 0.00358 0.00431 2.91984 R31 2.06640 0.00014 -0.00013 0.00023 0.00010 2.06650 R32 2.91018 -0.00047 0.00013 0.00072 0.00080 2.91098 R33 2.07451 0.00017 0.00023 -0.00003 0.00020 2.07471 R34 2.92582 0.00088 0.00088 0.00388 0.00477 2.93059 R35 2.07401 0.00000 0.00016 0.00088 0.00103 2.07504 R36 2.06140 -0.00031 -0.00030 -0.00088 -0.00118 2.06022 R37 2.74847 0.00049 -0.00038 -0.00028 -0.00066 2.74782 R38 2.54968 0.00017 0.00010 0.00061 0.00071 2.55040 R39 2.04873 0.00019 -0.00011 0.00033 0.00023 2.04896 R40 2.04340 0.00020 -0.00009 0.00026 0.00016 2.04357 A1 1.83533 0.00086 0.00277 0.00673 0.00951 1.84484 A2 1.81224 0.00112 -0.00014 0.00715 0.00704 1.81928 A3 1.89443 -0.00245 -0.00523 -0.00633 -0.01157 1.88286 A4 1.77727 -0.00217 -0.00440 -0.00772 -0.01213 1.76515 A5 2.04399 0.00248 0.00439 0.00389 0.00827 2.05226 A6 2.07408 0.00023 0.00255 -0.00194 0.00062 2.07469 A7 1.82118 -0.00342 -0.00091 -0.01373 -0.01462 1.80656 A8 1.80927 0.00223 0.00007 0.01079 0.01084 1.82011 A9 1.89431 0.00132 0.00035 0.00937 0.00972 1.90404 A10 1.77673 0.00023 -0.00008 -0.00207 -0.00213 1.77459 A11 2.08779 0.00021 -0.00125 0.00495 0.00371 2.09150 A12 2.04395 -0.00064 0.00174 -0.00935 -0.00767 2.03628 A13 2.01652 -0.01070 -0.01566 -0.00645 -0.02211 1.99441 A14 2.10863 0.00121 0.00384 0.00720 0.01104 2.11967 A15 1.90483 -0.00047 -0.00495 0.00150 -0.00345 1.90138 A16 1.89173 0.00120 0.00163 -0.01024 -0.00861 1.88312 A17 1.92783 0.00095 0.00013 -0.00180 -0.00167 1.92616 A18 1.83966 0.00015 -0.00031 0.00362 0.00331 1.84297 A19 1.88986 0.00046 -0.00024 0.00308 0.00285 1.89271 A20 1.94898 -0.00017 0.00135 0.00392 0.00499 1.95397 A21 2.08816 -0.00185 0.00005 -0.00353 -0.00349 2.08468 A22 2.08468 0.00149 0.00029 0.00435 0.00464 2.08933 A23 2.10514 0.00036 -0.00003 -0.00001 -0.00006 2.10508 A24 2.24577 -0.00002 -0.00017 0.00046 0.00028 2.24604 A25 2.00897 0.00005 0.00022 0.00095 0.00117 2.01014 A26 2.02797 -0.00002 -0.00005 -0.00118 -0.00124 2.02673 A27 1.94976 -0.00110 -0.00027 0.00089 0.00060 1.95037 A28 1.90788 0.00063 0.00039 0.00303 0.00340 1.91129 A29 1.84414 0.00044 -0.00063 -0.00683 -0.00746 1.83668 A30 1.91641 0.00046 0.00007 0.00274 0.00280 1.91921 A31 1.92312 -0.00029 0.00013 -0.00342 -0.00330 1.91982 A32 1.92139 -0.00014 0.00030 0.00339 0.00369 1.92509 A33 1.92331 -0.00047 0.00131 -0.00031 0.00100 1.92431 A34 1.88204 0.00042 -0.00018 0.00035 0.00010 1.88214 A35 1.91302 0.00015 -0.00112 0.00099 -0.00009 1.91293 A36 2.03391 -0.00063 -0.00071 -0.00479 -0.00546 2.02845 A37 1.83431 0.00047 -0.00046 0.00082 0.00036 1.83466 A38 1.87431 0.00011 0.00106 0.00333 0.00439 1.87870 A39 1.91885 -0.00051 0.00047 -0.00267 -0.00213 1.91672 A40 1.86793 0.00014 0.00132 0.00322 0.00435 1.87228 A41 1.90383 0.00042 -0.00061 0.00345 0.00289 1.90672 A42 1.95598 -0.00021 -0.00113 -0.00378 -0.00481 1.95117 A43 1.91910 0.00020 0.00043 0.00019 0.00057 1.91967 A44 1.89685 -0.00001 -0.00047 -0.00013 -0.00061 1.89624 A45 1.87029 -0.00008 0.00168 0.00141 0.00309 1.87337 A46 1.91554 0.00064 0.00065 0.00470 0.00533 1.92087 A47 1.94110 -0.00029 -0.00065 -0.00313 -0.00379 1.93731 A48 1.81584 -0.00054 -0.00025 0.00029 -0.00004 1.81580 A49 1.95320 0.00016 -0.00094 -0.00330 -0.00421 1.94899 A50 1.96192 0.00010 -0.00034 0.00044 0.00015 1.96207 A51 1.90077 -0.00023 -0.00052 -0.00087 -0.00131 1.89945 A52 1.94839 0.00046 0.00049 0.00317 0.00369 1.95208 A53 1.94186 -0.00001 -0.00103 0.00067 -0.00040 1.94146 A54 1.79939 0.00008 0.00089 0.00275 0.00345 1.80284 A55 1.94217 -0.00005 0.00062 -0.00252 -0.00186 1.94031 A56 1.92662 -0.00024 -0.00030 -0.00309 -0.00330 1.92332 A57 2.14661 -0.00024 -0.00017 -0.00062 -0.00079 2.14582 A58 2.13834 0.00046 -0.00010 0.00093 0.00085 2.13919 A59 1.99817 -0.00022 0.00026 -0.00033 -0.00008 1.99809 A60 2.10153 -0.00001 -0.00010 -0.00074 -0.00085 2.10068 A61 2.21813 0.00010 0.00003 0.00113 0.00116 2.21929 A62 1.96351 -0.00009 0.00006 -0.00036 -0.00030 1.96321 A63 2.15783 -0.00015 -0.00006 0.00021 0.00015 2.15799 A64 1.99957 -0.00005 0.00003 -0.00060 -0.00057 1.99900 A65 2.12576 0.00020 0.00003 0.00040 0.00043 2.12619 A66 2.09481 0.00013 -0.00001 0.00044 0.00043 2.09524 A67 2.06767 -0.00017 0.00012 -0.00066 -0.00055 2.06712 A68 2.12067 0.00003 -0.00010 0.00019 0.00008 2.12075 D1 -3.09713 0.00021 -0.03260 0.02402 -0.00859 -3.10571 D2 -1.23686 -0.00146 -0.03648 0.02042 -0.01604 -1.25290 D3 0.98560 -0.00189 -0.03646 0.01888 -0.01759 0.96801 D4 -1.49518 -0.00020 0.00659 -0.01435 -0.00777 -1.50295 D5 2.90219 -0.00091 0.00747 -0.02143 -0.01395 2.88824 D6 0.60945 -0.00115 0.00472 -0.01498 -0.01025 0.59920 D7 0.76945 -0.00110 0.03416 0.01948 0.05365 0.82310 D8 2.67305 -0.00056 0.03562 0.02633 0.06192 2.73497 D9 -1.33589 0.00104 0.03949 0.02325 0.06274 -1.27315 D10 -1.24281 0.00061 0.01290 -0.04866 -0.03576 -1.27857 D11 -3.09676 0.00073 0.01329 -0.04556 -0.03219 -3.12895 D12 1.00163 -0.00051 0.01104 -0.04577 -0.03480 0.96683 D13 0.75114 -0.00078 -0.00718 0.06582 0.05864 0.80978 D14 2.62926 0.00067 -0.00741 0.07260 0.06521 2.69447 D15 -1.36988 0.00016 -0.00606 0.06154 0.05546 -1.31442 D16 -1.63269 -0.00244 -0.00374 -0.10087 -0.10459 -1.73729 D17 2.76316 0.00049 -0.00274 -0.08872 -0.09144 2.67172 D18 0.45248 0.00048 -0.00227 -0.08656 -0.08887 0.36362 D19 1.67849 0.00010 -0.01763 -0.10460 -0.12223 1.55626 D20 -0.44614 -0.00018 -0.01780 -0.11071 -0.12851 -0.57466 D21 -2.51330 -0.00058 -0.01800 -0.11247 -0.13047 -2.64377 D22 -2.36190 0.00022 0.00522 0.03316 0.03842 -2.32348 D23 -0.40060 -0.00014 0.00611 0.03649 0.04257 -0.35804 D24 1.78147 0.00025 0.00568 0.03824 0.04392 1.82539 D25 -2.64192 0.00019 0.00197 -0.01295 -0.01105 -2.65297 D26 1.66600 -0.00002 0.00094 -0.01748 -0.01645 1.64955 D27 -0.49490 -0.00004 0.00172 -0.01628 -0.01456 -0.50946 D28 -2.22993 0.00060 0.01178 0.02540 0.03721 -2.19273 D29 0.00754 -0.00023 0.01166 0.01933 0.03103 0.03857 D30 2.04275 0.00021 0.01222 0.02401 0.03626 2.07901 D31 2.39632 -0.00012 -0.01375 -0.03258 -0.04636 2.34996 D32 0.26798 0.00036 -0.01345 -0.02841 -0.04195 0.22603 D33 -1.78124 0.00007 -0.01331 -0.03183 -0.04517 -1.82641 D34 1.16391 -0.00013 -0.00230 -0.01769 -0.02002 1.14389 D35 -0.98736 0.00018 -0.00262 -0.01423 -0.01682 -1.00418 D36 -3.05964 0.00007 -0.00321 -0.01622 -0.01942 -3.07907 D37 -1.86895 -0.00012 -0.00602 -0.02610 -0.03215 -1.90110 D38 2.26297 0.00018 -0.00633 -0.02264 -0.02895 2.23402 D39 0.19069 0.00008 -0.00693 -0.02463 -0.03155 0.15913 D40 0.07006 0.00019 -0.00218 0.00333 0.00117 0.07123 D41 -3.08355 0.00000 -0.00233 0.00195 -0.00036 -3.08391 D42 3.10161 0.00026 0.00159 0.01212 0.01371 3.11532 D43 -0.05200 0.00007 0.00145 0.01074 0.01218 -0.03981 D44 3.07911 -0.00020 0.00238 0.00194 0.00434 3.08346 D45 -0.07025 -0.00013 0.00324 0.00329 0.00655 -0.06370 D46 0.04734 -0.00006 -0.00138 -0.00633 -0.00772 0.03962 D47 -3.10202 0.00002 -0.00053 -0.00499 -0.00552 -3.10754 D48 -3.11726 -0.00024 -0.00112 -0.00977 -0.01088 -3.12814 D49 0.03629 -0.00005 -0.00097 -0.00838 -0.00935 0.02694 D50 -0.01036 -0.00012 -0.00061 -0.00144 -0.00204 -0.01240 D51 -3.14000 0.00007 -0.00046 -0.00005 -0.00051 -3.14051 D52 3.12651 0.00011 -0.00086 0.00609 0.00523 3.13173 D53 -0.01067 -0.00002 0.00028 0.00088 0.00116 -0.00950 D54 0.01992 -0.00001 -0.00137 -0.00235 -0.00372 0.01620 D55 -3.11725 -0.00013 -0.00023 -0.00756 -0.00779 -3.12504 D56 1.14127 -0.00000 -0.00927 -0.00049 -0.00970 1.13157 D57 -3.06684 -0.00031 -0.00801 -0.00064 -0.00872 -3.07556 D58 -0.95512 -0.00032 -0.00908 -0.00320 -0.01229 -0.96740 D59 -3.02221 0.00037 -0.00892 0.00581 -0.00304 -3.02525 D60 -0.94713 0.00007 -0.00767 0.00566 -0.00206 -0.94919 D61 1.16459 0.00006 -0.00873 0.00311 -0.00563 1.15896 D62 -0.90301 0.00032 -0.00843 0.00961 0.00124 -0.90177 D63 1.17206 0.00001 -0.00718 0.00946 0.00223 1.17429 D64 -2.99940 0.00000 -0.00824 0.00691 -0.00134 -3.00075 D65 1.75399 0.00064 -0.00359 0.00412 0.00054 1.75453 D66 -0.27442 0.00019 -0.00493 -0.00193 -0.00682 -0.28123 D67 -2.39692 0.00032 -0.00385 -0.00087 -0.00470 -2.40163 D68 -2.35673 -0.00011 -0.00250 0.00048 -0.00202 -2.35875 D69 1.89805 -0.00055 -0.00384 -0.00557 -0.00938 1.88867 D70 -0.22446 -0.00043 -0.00276 -0.00451 -0.00726 -0.23172 D71 -0.30628 0.00018 -0.00276 0.00101 -0.00174 -0.30802 D72 -2.33469 -0.00026 -0.00409 -0.00505 -0.00910 -2.34379 D73 1.82599 -0.00013 -0.00302 -0.00398 -0.00699 1.81901 D74 -2.49384 -0.00073 0.00879 0.02097 0.02977 -2.46407 D75 -0.42261 -0.00026 0.00957 0.02565 0.03521 -0.38741 D76 1.64251 -0.00053 0.01003 0.02240 0.03240 1.67491 D77 1.68448 -0.00006 0.00801 0.02442 0.03244 1.71692 D78 -2.52748 0.00041 0.00879 0.02909 0.03787 -2.48961 D79 -0.46235 0.00014 0.00925 0.02584 0.03507 -0.42729 D80 -0.44004 -0.00017 0.00854 0.02671 0.03523 -0.40481 D81 1.63119 0.00030 0.00932 0.03139 0.04067 1.67185 D82 -2.58688 0.00003 0.00978 0.02814 0.03786 -2.54901 D83 0.45397 0.00005 -0.00483 -0.01606 -0.02090 0.43307 D84 -1.58377 0.00006 -0.00496 -0.01805 -0.02302 -1.60680 D85 2.62345 0.00020 -0.00603 -0.01519 -0.02120 2.60226 D86 2.45043 -0.00003 -0.00275 -0.01225 -0.01502 2.43541 D87 0.41269 -0.00002 -0.00287 -0.01424 -0.01714 0.39554 D88 -1.66327 0.00011 -0.00394 -0.01137 -0.01532 -1.67859 D89 -1.71606 -0.00013 -0.00423 -0.01582 -0.02006 -1.73612 D90 2.52938 -0.00011 -0.00436 -0.01781 -0.02218 2.50720 D91 0.45343 0.00002 -0.00543 -0.01494 -0.02036 0.43307 D92 -3.13651 -0.00011 0.00118 -0.00117 0.00002 -3.13650 D93 -0.00406 -0.00013 0.00052 -0.00452 -0.00399 -0.00805 D94 0.00030 0.00003 -0.00005 0.00445 0.00441 0.00471 D95 3.13275 0.00001 -0.00071 0.00111 0.00040 3.13315 D96 -0.01915 0.00001 0.00061 -0.00191 -0.00129 -0.02044 D97 3.13186 0.00003 0.00130 0.00155 0.00285 3.13471 D98 3.13075 -0.00007 -0.00031 -0.00334 -0.00364 3.12711 D99 -0.00142 -0.00005 0.00037 0.00011 0.00049 -0.00092 Item Value Threshold Converged? Maximum Force 0.010698 0.002500 NO RMS Force 0.001202 0.001667 YES Maximum Displacement 0.381189 0.010000 NO RMS Displacement 0.099546 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.774204 0.000000 3 O 1.647033 1.655748 0.000000 4 O 1.574808 4.090708 2.568385 0.000000 5 O 1.591108 3.254878 2.556037 2.445298 0.000000 6 O 3.257314 1.587218 2.547250 4.601180 4.139834 7 O 4.090936 1.597518 2.568820 5.126124 4.603195 8 O 6.333540 6.996292 5.782300 5.557790 7.639693 9 O 5.023058 6.021548 4.902612 4.500941 6.553588 10 O 4.116618 5.591061 3.994329 2.923009 5.065027 11 O 1.492429 3.102546 2.539575 2.623753 2.655579 12 O 3.127267 1.486802 2.561760 4.536452 2.851846 13 O 5.900378 8.052320 6.435442 4.422222 6.801734 14 O 9.396749 11.419294 9.782297 7.844690 9.744503 15 N 6.334498 7.946779 6.348130 4.932388 7.126526 16 N 7.496510 9.590876 7.937132 5.936082 8.080463 17 C 2.641047 4.920360 3.391282 1.452180 3.832085 18 C 5.485832 6.791108 5.262687 4.289873 6.476466 19 C 3.432938 4.993281 3.462531 2.459521 4.717154 20 C 5.850252 7.067115 5.649311 4.807335 7.101027 21 C 4.757456 6.212188 4.815075 3.824226 6.136593 22 C 6.427034 8.424063 6.781677 4.910531 7.194709 23 C 8.411191 10.340536 8.705404 6.873931 8.863496 24 C 7.289927 8.719564 7.164687 5.923524 7.909009 25 C 8.248625 9.849905 8.269653 6.804756 8.724255 26 H 2.125967 2.773222 2.599524 3.287384 0.985151 27 H 2.753384 2.116401 2.565669 4.096563 3.772806 28 H 4.554111 2.139541 3.063564 5.545977 4.772651 29 H 6.115939 6.650108 5.558892 5.520336 7.531574 30 H 5.746654 6.843037 5.768525 5.199491 7.284490 31 H 7.798182 10.071939 8.419405 6.229428 8.351654 32 H 2.740183 4.940509 3.627093 2.090133 4.092792 33 H 3.456706 5.912881 4.353219 2.031964 4.373005 34 H 5.990853 6.906201 5.485062 4.944883 6.918812 35 H 3.159935 4.143169 2.752601 2.686823 4.540263 36 H 6.756728 8.124175 6.686355 5.614813 7.987875 37 H 5.080828 6.887708 5.455438 4.009689 6.396793 38 H 7.404835 8.500860 7.038233 6.180055 8.026780 39 H 9.070503 10.532401 8.997329 7.671617 9.455760 6 7 8 9 10 6 O 0.000000 7 O 2.469350 0.000000 8 O 7.022203 6.801019 0.000000 9 O 5.594372 6.307754 2.629001 0.000000 10 O 6.108008 5.879253 3.167754 3.528729 0.000000 11 O 2.830362 4.528505 6.748683 4.913330 5.032020 12 O 2.660430 2.625812 8.271531 7.289890 6.463720 13 O 8.274107 8.628075 4.378720 4.270940 3.008739 14 O 12.076932 11.783910 7.494211 8.519784 6.118589 15 N 8.454856 8.140831 3.596968 4.775877 2.367223 16 N 10.077531 10.041332 5.654134 6.318174 4.212674 17 C 5.083480 5.801351 4.600466 3.309310 2.412899 18 C 7.212360 6.883359 2.383451 3.614659 1.411450 19 C 5.179869 5.464927 3.139752 2.415237 1.429579 20 C 7.150832 7.162969 1.411870 2.468518 2.390755 21 C 6.107528 6.586204 2.429038 1.428324 2.392570 22 C 8.826192 8.850891 4.414774 4.964790 2.986739 23 C 10.973202 10.657879 6.306543 7.387713 4.950877 24 C 9.390695 8.763770 4.407226 6.006173 3.352676 25 C 10.569091 9.965933 5.669865 7.168889 4.508330 26 H 3.788736 4.129199 8.140898 7.079147 5.737069 27 H 0.994774 3.305456 6.960990 5.251754 5.888535 28 H 3.296463 0.972084 7.375276 7.099233 6.271535 29 H 6.475361 6.487521 0.977840 1.960878 3.561815 30 H 6.280207 7.181359 3.141172 0.969833 4.298708 31 H 10.489637 10.647425 6.357885 6.708394 4.882250 32 H 4.772050 5.936808 4.971609 3.098407 3.356516 33 H 6.138499 6.809086 4.961151 3.882918 2.606724 34 H 7.429646 6.753258 2.345828 4.191600 2.055162 35 H 4.290640 4.474041 3.189988 2.420454 2.069738 36 H 8.153982 8.255607 2.076119 3.079978 3.248091 37 H 6.731676 7.436590 3.309011 2.087300 2.957835 38 H 9.232854 8.355401 4.210804 6.126611 3.477697 39 H 11.339093 10.549356 6.415348 8.108443 5.368522 11 12 13 14 15 11 O 0.000000 12 O 3.562287 0.000000 13 O 6.432402 8.820764 0.000000 14 O 10.341873 11.929532 4.568603 0.000000 15 N 7.208828 8.768584 2.306173 4.061566 0.000000 16 N 8.298519 10.221824 2.283399 2.286770 2.334058 17 C 3.117677 5.652160 3.346377 7.350353 4.220711 18 C 6.287663 7.762980 2.801583 5.533267 1.473581 19 C 3.992954 5.995217 3.242198 7.152919 3.440545 20 C 6.309692 8.209680 2.969557 6.412151 2.563368 21 C 4.981745 7.331671 2.913222 7.132692 3.445478 22 C 7.169570 9.165589 1.225000 3.589343 1.398156 23 C 9.356339 10.926845 3.619192 1.218472 2.846285 24 C 8.307466 9.472716 3.547958 3.576261 1.383432 25 C 9.293483 10.496134 4.069531 2.395674 2.409183 26 H 2.964249 2.009794 7.686076 10.607848 7.882969 27 H 1.968330 2.978382 7.769070 11.713231 8.203262 28 H 5.177551 2.666190 9.110467 11.969357 8.466689 29 H 6.333693 7.995533 4.774155 8.285966 4.367243 30 H 5.475205 8.095675 4.446440 8.760237 5.235322 31 H 8.499693 10.650918 2.470752 2.481346 3.240443 32 H 2.643979 5.719224 3.938532 8.206461 5.099964 33 H 3.969875 6.522121 2.584285 6.510901 3.836277 34 H 6.876734 7.908744 3.846503 5.915504 2.051303 35 H 3.666407 5.297299 4.325605 8.106880 4.262406 36 H 7.153429 9.247568 2.795568 6.007466 2.632804 37 H 5.199239 7.901904 2.321692 6.807447 3.580852 38 H 8.471407 9.297307 4.384249 4.507773 2.082120 39 H 10.185129 11.139565 5.150854 2.705070 3.389569 16 17 18 19 20 16 N 0.000000 17 C 5.226803 0.000000 18 C 3.699099 3.534802 0.000000 19 C 5.038611 1.518614 2.354704 0.000000 20 C 4.407392 3.702054 1.545113 2.424174 0.000000 21 C 4.924004 2.533006 2.440243 1.540425 1.550802 22 C 1.377294 4.059051 2.480281 3.712153 3.110914 23 C 1.414886 6.333143 4.317697 6.012911 5.238305 24 C 2.674584 5.426005 2.471032 4.621003 3.673196 25 C 2.385333 6.353871 3.736251 5.753843 4.846067 26 H 8.967834 4.632849 7.137809 5.371966 7.741738 27 H 9.658829 4.511158 7.033429 4.837342 6.918947 28 H 10.356770 6.366077 7.282489 6.045152 7.727292 29 H 6.327340 4.518584 3.085545 3.129081 1.921413 30 H 6.543418 3.902291 4.237192 3.213157 2.910872 31 H 1.014188 5.483824 4.498510 5.523852 5.036637 32 H 6.014945 1.094605 4.344437 2.153921 4.165599 33 H 4.396567 1.090035 3.537664 2.150945 3.822229 34 H 4.384053 4.382285 1.093543 3.081825 2.146476 35 H 6.055764 2.156717 2.975376 1.097888 2.954760 36 H 4.057105 4.407524 2.201378 3.336051 1.098064 37 H 4.533651 2.579237 2.987144 2.185076 2.181987 38 H 3.756149 5.785906 2.581708 4.792408 3.814675 39 H 3.376448 7.321738 4.595769 6.679167 5.739913 21 22 23 24 25 21 C 0.000000 22 C 3.561007 0.000000 23 C 6.003468 2.516960 0.000000 24 C 4.743143 2.416333 2.429221 0.000000 25 C 5.847652 2.844616 1.454081 1.349611 0.000000 26 H 6.797596 8.052475 9.706955 8.617557 9.478700 27 H 5.723400 8.423547 10.640330 9.230875 10.362877 28 H 7.255916 9.233460 10.871489 8.963722 10.120457 29 H 2.303967 5.027049 7.102718 5.295786 6.555764 30 H 1.963976 5.249669 7.679226 6.498827 7.583421 31 H 5.343250 2.028251 2.072226 3.688618 3.305325 32 H 2.731822 4.837909 7.212722 6.373098 7.307003 33 H 2.833944 3.363723 5.573918 5.050862 5.800998 34 H 3.257867 3.338561 4.707862 2.455313 3.804746 35 H 2.158644 4.728884 6.942235 5.312355 6.530327 36 H 2.215759 2.914202 4.906434 3.690620 4.675195 37 H 1.090222 3.263144 5.768519 4.954439 5.879444 38 H 5.003125 3.357607 3.430941 1.084263 2.130782 39 H 6.824327 3.925943 2.186640 2.125201 1.081409 26 27 28 29 30 26 H 0.000000 27 H 3.588210 0.000000 28 H 4.206875 4.104366 0.000000 29 H 7.986614 6.400571 7.159606 0.000000 30 H 7.839852 5.866221 8.002205 2.465214 0.000000 31 H 9.281350 9.988436 10.994797 6.946641 6.832215 32 H 4.822880 4.061283 6.613146 4.685122 3.538060 33 H 5.272671 5.530313 7.314858 5.020617 4.325546 34 H 7.479516 7.394231 7.070966 3.181035 4.874806 35 H 5.021484 4.089834 5.113156 2.991498 3.355423 36 H 8.683491 7.865942 8.825057 2.588811 3.204266 37 H 7.150186 6.213669 8.109023 3.227936 2.187214 38 H 8.640230 9.187881 8.500471 5.138357 6.706489 39 H 10.166804 11.192770 10.626488 7.341593 8.550130 31 32 33 34 35 31 H 0.000000 32 H 6.167478 0.000000 33 H 4.534981 1.792823 0.000000 34 H 5.283169 5.198717 4.510567 0.000000 35 H 6.591549 2.532842 3.056853 3.393635 0.000000 36 H 4.611777 4.809797 4.310321 2.803089 3.987582 37 H 4.763367 2.649791 2.525651 3.965288 3.015348 38 H 4.769677 6.738902 5.597133 2.091435 5.284071 39 H 4.219048 8.303337 6.805838 4.463481 7.381488 36 37 38 39 36 H 0.000000 37 H 2.386521 0.000000 38 H 4.003244 5.424846 0.000000 39 H 5.584447 6.919670 2.486510 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.634348 -1.156922 -0.786292 2 15 0 -4.550928 -0.075516 0.902936 3 8 0 -2.941420 -0.305663 0.589856 4 8 0 -1.067800 -1.301460 -0.857396 5 8 0 -3.064487 -2.646568 -0.429136 6 8 0 -4.985428 1.011377 -0.169040 7 8 0 -4.571751 0.776588 2.254064 8 8 0 1.584276 3.286078 0.818915 9 8 0 0.104482 3.017546 -1.337413 10 8 0 1.023039 0.180169 0.548715 11 8 0 -3.316254 -0.461444 -1.917070 12 8 0 -5.233606 -1.395908 0.936074 13 8 0 3.094234 -0.018878 -1.624542 14 8 0 6.647529 -2.207967 0.233983 15 7 0 3.387904 0.178342 0.654338 16 7 0 4.860461 -1.083644 -0.644428 17 6 0 -0.238413 -0.271745 -1.457923 18 6 0 2.158303 0.972787 0.822804 19 6 0 0.181879 0.775783 -0.441936 20 6 0 2.054377 2.258597 -0.027646 21 6 0 0.982985 1.917575 -1.095733 22 6 0 3.732234 -0.294202 -0.615693 23 6 0 5.681220 -1.492895 0.432962 24 6 0 4.125072 -0.188224 1.766136 25 6 0 5.225204 -0.967973 1.710014 26 1 0 -3.949456 -2.628893 0.003346 27 1 0 -4.616819 0.735419 -1.050828 28 1 0 -4.742644 0.197954 3.016250 29 1 0 0.870525 3.731391 0.320491 30 1 0 0.440603 3.517418 -2.097496 31 1 0 5.120403 -1.431399 -1.560984 32 1 0 -0.782976 0.202713 -2.280419 33 1 0 0.638721 -0.795770 -1.837674 34 1 0 2.152781 1.270115 1.875136 35 1 0 -0.704426 1.202991 0.045213 36 1 0 3.020396 2.528205 -0.474707 37 1 0 1.462204 1.585131 -2.016827 38 1 0 3.752090 0.207550 2.704152 39 1 0 5.779515 -1.228314 2.601310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3697229 0.0875716 0.0822222 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2842.1784880647 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45928732 A.U. after 12 cycles Convg = 0.8156D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004393493 RMS 0.000658914 Step number 57 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.03D-01 RLast= 3.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00174 0.00273 0.00329 0.00437 0.00528 Eigenvalues --- 0.00576 0.00877 0.01129 0.01185 0.01445 Eigenvalues --- 0.01680 0.01922 0.02458 0.02603 0.02645 Eigenvalues --- 0.02671 0.02783 0.02825 0.02959 0.03399 Eigenvalues --- 0.03519 0.03800 0.04266 0.04635 0.05256 Eigenvalues --- 0.05334 0.05471 0.05730 0.05787 0.06083 Eigenvalues --- 0.06360 0.06633 0.06729 0.07688 0.07966 Eigenvalues --- 0.08692 0.11066 0.12162 0.13937 0.14135 Eigenvalues --- 0.14205 0.15228 0.15354 0.15528 0.15853 Eigenvalues --- 0.15978 0.15986 0.16012 0.16052 0.16384 Eigenvalues --- 0.16510 0.16753 0.17559 0.17804 0.18541 Eigenvalues --- 0.19010 0.20141 0.21404 0.21838 0.22412 Eigenvalues --- 0.22554 0.22994 0.23583 0.23886 0.24308 Eigenvalues --- 0.24678 0.25055 0.25636 0.26796 0.27884 Eigenvalues --- 0.28645 0.29259 0.31225 0.33638 0.33903 Eigenvalues --- 0.34259 0.34311 0.34565 0.34870 0.36436 Eigenvalues --- 0.37830 0.38973 0.41266 0.44240 0.45358 Eigenvalues --- 0.48541 0.49304 0.50238 0.51150 0.51667 Eigenvalues --- 0.51880 0.52618 0.54864 0.56699 0.58979 Eigenvalues --- 0.61039 0.61565 0.62532 0.65878 0.70156 Eigenvalues --- 0.76876 0.77345 0.79046 0.83258 0.93275 Eigenvalues --- 0.93950 0.95316 0.98831 0.99975 1.01630 Eigenvalues --- 1.094111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.433 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.55553 0.53360 -0.05064 -0.53152 0.24478 DIIS coeff's: 0.24825 Cosine: 0.623 > 0.620 Length: 1.110 GDIIS step was calculated using 6 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.06540099 RMS(Int)= 0.00091032 Iteration 2 RMS(Cart)= 0.00289103 RMS(Int)= 0.00004787 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00004783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004783 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11244 0.00279 0.00333 0.00408 0.00740 3.11985 R2 2.97596 0.00439 0.00589 0.00084 0.00673 2.98269 R3 3.00676 -0.00069 0.00251 -0.00819 -0.00568 3.00108 R4 2.82028 -0.00116 -0.00313 -0.00049 -0.00362 2.81666 R5 3.12891 -0.00411 -0.00250 -0.00995 -0.01245 3.11646 R6 2.99941 0.00028 -0.00131 0.00526 0.00396 3.00336 R7 3.01887 -0.00196 -0.00140 0.00070 -0.00071 3.01817 R8 2.80965 0.00067 -0.00033 0.00004 -0.00029 2.80936 R9 2.74422 0.00071 -0.00234 0.00229 -0.00005 2.74417 R10 1.86167 0.00179 0.00212 -0.00012 0.00200 1.86366 R11 1.87985 -0.00301 -0.00418 -0.00318 -0.00737 1.87248 R12 1.83697 0.00029 -0.00017 0.00072 0.00054 1.83752 R13 2.66805 0.00086 0.00159 0.00126 0.00285 2.67089 R14 1.84785 -0.00044 -0.00021 -0.00133 -0.00154 1.84631 R15 2.69914 -0.00011 0.00132 -0.00185 -0.00053 2.69861 R16 1.83272 -0.00026 0.00026 -0.00162 -0.00136 1.83136 R17 2.66725 0.00041 0.00349 0.00106 0.00452 2.67178 R18 2.70151 0.00059 -0.00044 0.00075 0.00026 2.70178 R19 2.31491 -0.00022 0.00012 -0.00148 -0.00136 2.31356 R20 2.30258 -0.00014 0.00025 -0.00027 -0.00002 2.30256 R21 2.78466 0.00034 -0.00197 -0.00177 -0.00374 2.78092 R22 2.64213 -0.00030 -0.00107 0.00252 0.00145 2.64358 R23 2.61431 -0.00010 0.00050 -0.00070 -0.00021 2.61410 R24 2.60271 0.00050 0.00040 0.00050 0.00090 2.60361 R25 2.67375 0.00013 -0.00065 0.00057 -0.00008 2.67366 R26 1.91654 0.00011 -0.00018 0.00022 0.00004 1.91658 R27 2.86976 0.00039 0.00051 -0.00314 -0.00262 2.86714 R28 2.06850 -0.00003 0.00031 -0.00085 -0.00054 2.06797 R29 2.05987 0.00015 0.00108 0.00079 0.00186 2.06173 R30 2.91984 -0.00015 -0.00083 0.00161 0.00080 2.92064 R31 2.06650 0.00002 0.00008 0.00052 0.00059 2.06709 R32 2.91098 -0.00013 -0.00125 -0.00112 -0.00238 2.90860 R33 2.07471 -0.00014 0.00023 0.00046 0.00069 2.07540 R34 2.93059 -0.00016 -0.00201 0.00030 -0.00165 2.92894 R35 2.07504 -0.00029 -0.00088 -0.00014 -0.00103 2.07402 R36 2.06022 0.00003 0.00002 -0.00037 -0.00035 2.05988 R37 2.74782 0.00038 0.00003 0.00045 0.00048 2.74829 R38 2.55040 -0.00009 -0.00014 0.00008 -0.00006 2.55034 R39 2.04896 0.00017 -0.00019 0.00033 0.00014 2.04910 R40 2.04357 0.00015 -0.00012 0.00028 0.00016 2.04373 A1 1.84484 -0.00080 -0.00671 -0.00438 -0.01109 1.83374 A2 1.81928 0.00016 -0.00115 0.00451 0.00336 1.82264 A3 1.88286 0.00013 -0.00258 0.00466 0.00207 1.88493 A4 1.76515 0.00008 0.00270 -0.00168 0.00106 1.76620 A5 2.05226 0.00057 0.00157 -0.00047 0.00114 2.05340 A6 2.07469 -0.00027 0.00464 -0.00264 0.00201 2.07671 A7 1.80656 0.00018 0.00479 0.00278 0.00756 1.81412 A8 1.82011 -0.00032 -0.00494 0.00027 -0.00468 1.81543 A9 1.90404 0.00024 0.00162 0.00563 0.00721 1.91125 A10 1.77459 0.00037 0.00324 -0.00067 0.00258 1.77717 A11 2.09150 -0.00028 -0.01036 -0.00364 -0.01399 2.07751 A12 2.03628 -0.00018 0.00598 -0.00356 0.00242 2.03871 A13 1.99441 -0.00369 0.00056 0.00031 0.00087 1.99528 A14 2.11967 0.00002 -0.00316 0.00032 -0.00284 2.11683 A15 1.90138 -0.00004 0.00049 0.00601 0.00649 1.90787 A16 1.88312 0.00079 0.01511 -0.00291 0.01220 1.89532 A17 1.92616 0.00046 0.00372 0.00375 0.00747 1.93363 A18 1.84297 -0.00012 -0.00270 0.00232 -0.00038 1.84259 A19 1.89271 -0.00005 -0.00044 0.00039 -0.00004 1.89266 A20 1.95397 -0.00029 -0.00358 -0.00178 -0.00583 1.94814 A21 2.08468 0.00006 0.00063 -0.00298 -0.00234 2.08233 A22 2.08933 -0.00019 -0.00136 0.00255 0.00120 2.09053 A23 2.10508 0.00013 0.00018 0.00035 0.00054 2.10562 A24 2.24604 -0.00000 -0.00018 0.00066 0.00048 2.24652 A25 2.01014 -0.00004 -0.00039 -0.00002 -0.00042 2.00973 A26 2.02673 0.00005 0.00052 -0.00052 -0.00001 2.02673 A27 1.95037 0.00085 -0.00055 -0.00234 -0.00287 1.94749 A28 1.91129 -0.00069 -0.00090 0.00233 0.00145 1.91273 A29 1.83668 -0.00003 0.00528 -0.00009 0.00521 1.84189 A30 1.91921 0.00032 0.00051 0.00267 0.00320 1.92240 A31 1.91982 -0.00045 -0.00180 -0.00325 -0.00505 1.91477 A32 1.92509 -0.00001 -0.00252 0.00057 -0.00196 1.92313 A33 1.92431 0.00004 -0.00269 -0.00401 -0.00662 1.91769 A34 1.88214 0.00017 -0.00058 0.00147 0.00072 1.88286 A35 1.91293 -0.00004 0.00060 0.00294 0.00359 1.91652 A36 2.02845 -0.00003 0.00219 -0.00098 0.00129 2.02975 A37 1.83466 -0.00007 0.00144 0.00164 0.00304 1.83771 A38 1.87870 -0.00008 -0.00091 -0.00071 -0.00159 1.87711 A39 1.91672 0.00003 -0.00104 -0.00244 -0.00343 1.91329 A40 1.87228 -0.00013 -0.00360 -0.00356 -0.00736 1.86492 A41 1.90672 -0.00011 0.00093 0.00434 0.00532 1.91204 A42 1.95117 0.00011 0.00276 0.00024 0.00311 1.95428 A43 1.91967 0.00019 0.00219 0.00042 0.00255 1.92222 A44 1.89624 -0.00010 -0.00140 0.00108 -0.00028 1.89596 A45 1.87337 0.00009 0.00009 -0.00109 -0.00099 1.87239 A46 1.92087 -0.00017 -0.00214 0.00065 -0.00147 1.91940 A47 1.93731 -0.00002 0.00086 -0.00032 0.00052 1.93782 A48 1.81580 -0.00006 -0.00104 -0.00128 -0.00242 1.81338 A49 1.94899 0.00003 0.00189 -0.00003 0.00191 1.95090 A50 1.96207 0.00014 0.00020 0.00189 0.00212 1.96419 A51 1.89945 -0.00015 0.00026 0.00038 0.00072 1.90017 A52 1.95208 -0.00031 -0.00018 -0.00017 -0.00031 1.95177 A53 1.94146 0.00013 0.00014 0.00339 0.00350 1.94496 A54 1.80284 0.00027 -0.00291 -0.00006 -0.00312 1.79972 A55 1.94031 -0.00000 0.00151 -0.00206 -0.00054 1.93976 A56 1.92332 0.00007 0.00101 -0.00179 -0.00074 1.92258 A57 2.14582 0.00008 0.00063 0.00009 0.00072 2.14655 A58 2.13919 -0.00001 -0.00067 0.00089 0.00022 2.13941 A59 1.99809 -0.00007 0.00003 -0.00103 -0.00099 1.99710 A60 2.10068 0.00012 0.00040 -0.00018 0.00022 2.10090 A61 2.21929 0.00004 -0.00058 0.00046 -0.00013 2.21916 A62 1.96321 -0.00016 0.00018 -0.00028 -0.00009 1.96312 A63 2.15799 0.00010 -0.00033 0.00020 -0.00012 2.15787 A64 1.99900 -0.00009 0.00015 -0.00047 -0.00032 1.99868 A65 2.12619 -0.00002 0.00017 0.00028 0.00045 2.12663 A66 2.09524 -0.00001 -0.00004 0.00023 0.00020 2.09544 A67 2.06712 -0.00004 0.00017 -0.00052 -0.00035 2.06677 A68 2.12075 0.00004 -0.00012 0.00029 0.00017 2.12092 D1 -3.10571 -0.00051 0.00468 0.00856 0.01324 -3.09247 D2 -1.25290 -0.00064 0.00493 0.00687 0.01178 -1.24112 D3 0.96801 -0.00079 0.00832 0.00904 0.01739 0.98540 D4 -1.50295 -0.00069 -0.01104 -0.05009 -0.06114 -1.56410 D5 2.88824 -0.00065 -0.00878 -0.05304 -0.06182 2.82642 D6 0.59920 -0.00077 -0.01855 -0.04772 -0.06626 0.53294 D7 0.82310 0.00010 -0.02650 -0.02123 -0.04773 0.77537 D8 2.73497 -0.00068 -0.03316 -0.02515 -0.05829 2.67668 D9 -1.27315 -0.00003 -0.02512 -0.02919 -0.05432 -1.32747 D10 -1.27857 0.00059 0.01501 0.02177 0.03679 -1.24178 D11 -3.12895 0.00024 0.01156 0.02148 0.03301 -3.09593 D12 0.96683 0.00051 0.00648 0.02243 0.02893 0.99576 D13 0.80978 -0.00007 -0.09032 -0.00510 -0.09540 0.71438 D14 2.69447 -0.00024 -0.09311 -0.00420 -0.09732 2.59715 D15 -1.31442 -0.00036 -0.08963 -0.01248 -0.10211 -1.41653 D16 -1.73729 -0.00012 0.05103 -0.01044 0.04055 -1.69673 D17 2.67172 -0.00034 0.04626 -0.01328 0.03297 2.70470 D18 0.36362 -0.00015 0.05285 -0.00522 0.04768 0.41130 D19 1.55626 0.00045 0.07605 0.01625 0.09230 1.64856 D20 -0.57466 -0.00004 0.07636 0.01281 0.08917 -0.48549 D21 -2.64377 0.00034 0.07683 0.01102 0.08785 -2.55591 D22 -2.32348 0.00012 -0.02130 -0.01536 -0.03661 -2.36009 D23 -0.35804 0.00001 -0.02352 -0.01710 -0.04068 -0.39871 D24 1.82539 0.00004 -0.02421 -0.01442 -0.03864 1.78675 D25 -2.65297 0.00006 0.01504 0.01781 0.03279 -2.62018 D26 1.64955 -0.00000 0.01850 0.01775 0.03631 1.68586 D27 -0.50946 0.00004 0.01721 0.01770 0.03491 -0.47456 D28 -2.19273 -0.00030 -0.02669 -0.03263 -0.05930 -2.25203 D29 0.03857 -0.00020 -0.02615 -0.03560 -0.06173 -0.02316 D30 2.07901 -0.00022 -0.02723 -0.03403 -0.06127 2.01774 D31 2.34996 0.00027 0.03608 0.03413 0.07018 2.42014 D32 0.22603 0.00020 0.03551 0.03746 0.07290 0.29893 D33 -1.82641 0.00044 0.03867 0.03585 0.07452 -1.75189 D34 1.14389 0.00027 0.01224 -0.00064 0.01154 1.15542 D35 -1.00418 0.00003 0.01356 0.00144 0.01505 -0.98913 D36 -3.07907 0.00020 0.01239 0.00173 0.01413 -3.06493 D37 -1.90110 0.00024 0.01810 0.00029 0.01832 -1.88277 D38 2.23402 0.00001 0.01942 0.00236 0.02184 2.25586 D39 0.15913 0.00018 0.01825 0.00266 0.02092 0.18005 D40 0.07123 0.00016 0.00134 0.00876 0.01009 0.08131 D41 -3.08391 0.00005 0.00143 0.00503 0.00645 -3.07746 D42 3.11532 0.00016 -0.00468 0.00795 0.00328 3.11860 D43 -0.03981 0.00006 -0.00459 0.00422 -0.00037 -0.04018 D44 3.08346 -0.00005 -0.00401 -0.00394 -0.00797 3.07548 D45 -0.06370 -0.00003 -0.00368 -0.00340 -0.00709 -0.07080 D46 0.03962 -0.00007 0.00189 -0.00282 -0.00093 0.03869 D47 -3.10754 -0.00005 0.00222 -0.00228 -0.00005 -3.10759 D48 -3.12814 -0.00017 0.00395 -0.00740 -0.00346 -3.13160 D49 0.02694 -0.00007 0.00384 -0.00368 0.00016 0.02710 D50 -0.01240 -0.00007 0.00140 -0.00217 -0.00078 -0.01318 D51 -3.14051 0.00003 0.00129 0.00155 0.00284 -3.13766 D52 3.13173 0.00003 -0.00250 0.00341 0.00092 3.13265 D53 -0.00950 0.00008 -0.00017 0.00131 0.00114 -0.00836 D54 0.01620 -0.00007 0.00008 -0.00187 -0.00178 0.01442 D55 -3.12504 -0.00002 0.00242 -0.00397 -0.00156 -3.12659 D56 1.13157 0.00011 0.01266 0.01865 0.03138 1.16296 D57 -3.07556 0.00003 0.00921 0.01276 0.02191 -3.05365 D58 -0.96740 0.00012 0.01082 0.01456 0.02537 -0.94203 D59 -3.02525 0.00003 0.01153 0.02189 0.03349 -2.99176 D60 -0.94919 -0.00005 0.00809 0.01600 0.02402 -0.92517 D61 1.15896 0.00003 0.00970 0.01780 0.02748 1.18644 D62 -0.90177 -0.00008 0.00754 0.02222 0.02984 -0.87193 D63 1.17429 -0.00015 0.00409 0.01633 0.02037 1.19466 D64 -3.00075 -0.00007 0.00570 0.01813 0.02383 -2.97692 D65 1.75453 -0.00007 0.00307 0.01871 0.02177 1.77630 D66 -0.28123 0.00012 0.00596 0.01905 0.02500 -0.25623 D67 -2.40163 -0.00003 0.00536 0.01758 0.02293 -2.37870 D68 -2.35875 0.00009 0.00062 0.01387 0.01448 -2.34427 D69 1.88867 0.00028 0.00351 0.01421 0.01772 1.90639 D70 -0.23172 0.00014 0.00291 0.01274 0.01565 -0.21608 D71 -0.30802 -0.00007 0.00315 0.01484 0.01801 -0.29002 D72 -2.34379 0.00011 0.00603 0.01518 0.02124 -2.32254 D73 1.81901 -0.00003 0.00544 0.01371 0.01917 1.83817 D74 -2.46407 0.00011 -0.02826 -0.02348 -0.05171 -2.51578 D75 -0.38741 -0.00018 -0.02986 -0.02354 -0.05336 -0.44077 D76 1.67491 0.00005 -0.02961 -0.02665 -0.05624 1.61867 D77 1.71692 0.00010 -0.02627 -0.01832 -0.04459 1.67233 D78 -2.48961 -0.00019 -0.02787 -0.01837 -0.04624 -2.53585 D79 -0.42729 0.00004 -0.02761 -0.02149 -0.04912 -0.47641 D80 -0.40481 -0.00014 -0.02985 -0.01972 -0.04960 -0.45441 D81 1.67185 -0.00043 -0.03145 -0.01978 -0.05125 1.62060 D82 -2.54901 -0.00020 -0.03120 -0.02289 -0.05414 -2.60315 D83 0.43307 -0.00008 0.01428 0.00484 0.01912 0.45218 D84 -1.60680 0.00009 0.01570 0.00450 0.02019 -1.58660 D85 2.60226 -0.00009 0.01508 0.00779 0.02288 2.62514 D86 2.43541 -0.00009 0.01291 0.00321 0.01609 2.45149 D87 0.39554 0.00008 0.01433 0.00288 0.01716 0.41270 D88 -1.67859 -0.00010 0.01370 0.00616 0.01985 -1.65874 D89 -1.73612 -0.00002 0.01463 0.00340 0.01801 -1.71811 D90 2.50720 0.00015 0.01605 0.00307 0.01908 2.52629 D91 0.43307 -0.00003 0.01542 0.00635 0.02178 0.45484 D92 -3.13650 -0.00003 -0.00038 -0.00173 -0.00211 -3.13861 D93 -0.00805 0.00004 0.00188 -0.00150 0.00038 -0.00767 D94 0.00471 -0.00008 -0.00290 0.00054 -0.00235 0.00236 D95 3.13315 -0.00001 -0.00064 0.00078 0.00014 3.13329 D96 -0.02044 0.00008 0.00216 0.00025 0.00241 -0.01803 D97 3.13471 0.00002 -0.00017 0.00001 -0.00016 3.13456 D98 3.12711 0.00006 0.00180 -0.00033 0.00147 3.12858 D99 -0.00092 -0.00001 -0.00053 -0.00056 -0.00109 -0.00202 Item Value Threshold Converged? Maximum Force 0.004393 0.002500 NO RMS Force 0.000659 0.001667 YES Maximum Displacement 0.240853 0.010000 NO RMS Displacement 0.063899 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.772736 0.000000 3 O 1.650952 1.649159 0.000000 4 O 1.578371 4.082479 2.563503 0.000000 5 O 1.588101 3.249288 2.560154 2.446777 0.000000 6 O 3.240068 1.589312 2.551197 4.597732 4.102404 7 O 4.086382 1.597144 2.558610 5.109600 4.615254 8 O 6.349399 7.084041 5.846694 5.530919 7.660338 9 O 5.017382 6.079068 4.941649 4.471061 6.543584 10 O 4.197682 5.755014 4.151802 2.933120 5.139383 11 O 1.490514 3.114796 2.543229 2.626115 2.652903 12 O 3.149199 1.486649 2.562651 4.544315 2.865997 13 O 6.059183 8.233888 6.626219 4.585036 6.962537 14 O 9.544068 11.599181 9.964277 7.977823 9.912962 15 N 6.442351 8.106111 6.505336 5.009033 7.242875 16 N 7.648669 9.772012 8.124132 6.081425 8.246666 17 C 2.642069 4.940406 3.417825 1.452154 3.823249 18 C 5.557407 6.931411 5.393476 4.313349 6.551355 19 C 3.480519 5.092668 3.556757 2.455944 4.752897 20 C 5.891785 7.172163 5.743344 4.814773 7.143209 21 C 4.781824 6.293795 4.888253 3.821437 6.153320 22 C 6.569045 8.599423 6.962770 5.043230 7.344607 23 C 8.549445 10.515500 8.881849 6.994797 9.019821 24 C 7.383725 8.870522 7.308110 5.978068 8.016110 25 C 8.357696 10.008521 8.423434 6.882036 8.850041 26 H 2.128531 2.761192 2.589569 3.281983 0.986208 27 H 2.722985 2.124155 2.544501 4.069424 3.742449 28 H 4.549623 2.144481 3.038999 5.514034 4.795900 29 H 6.138618 6.745697 5.628514 5.502661 7.558286 30 H 5.712212 6.871938 5.784238 5.156322 7.243822 31 H 7.967788 10.261276 8.617262 6.401762 8.536407 32 H 2.717612 4.927417 3.619147 2.090931 4.065222 33 H 3.444051 5.926704 4.380888 2.036568 4.345609 34 H 6.038909 7.031573 5.591379 4.935219 6.976584 35 H 3.227146 4.265944 2.854896 2.674155 4.592430 36 H 6.803762 8.225984 6.782302 5.641112 8.037127 37 H 5.102461 6.957327 5.523037 4.020998 6.405253 38 H 7.470828 8.634268 7.156404 6.195499 8.105843 39 H 9.169202 10.684061 9.140666 7.733779 9.572719 6 7 8 9 10 6 O 0.000000 7 O 2.473273 0.000000 8 O 7.149377 6.896162 0.000000 9 O 5.689483 6.356028 2.631826 0.000000 10 O 6.284819 6.065355 3.182822 3.539810 0.000000 11 O 2.814459 4.520827 6.742975 4.886775 5.085562 12 O 2.651296 2.627319 8.347736 7.344665 6.609945 13 O 8.452374 8.808406 4.360647 4.273021 3.015918 14 O 12.249201 11.983229 7.490191 8.528042 6.104152 15 N 8.621638 8.317492 3.591663 4.781196 2.362053 16 N 10.252447 10.233794 5.645236 6.324687 4.203991 17 C 5.111828 5.815356 4.587117 3.284741 2.408953 18 C 7.370535 7.042356 2.384123 3.617852 1.413843 19 C 5.305884 5.558967 3.122248 2.414588 1.429719 20 C 7.282204 7.275856 1.413377 2.467292 2.393619 21 C 6.216870 6.665937 2.428268 1.428043 2.385164 22 C 9.000017 9.034881 4.403311 4.969136 2.983472 23 C 11.144072 10.852170 6.302763 7.395441 4.937197 24 C 9.550863 8.941042 4.409123 6.012731 3.339973 25 C 10.731571 10.150972 5.671402 7.176620 4.492389 26 H 3.753376 4.132289 8.167362 7.083053 5.820770 27 H 0.990875 3.289640 6.996752 5.266881 5.985663 28 H 3.309441 0.972372 7.426626 7.117225 6.420250 29 H 6.613270 6.582777 0.977024 1.971065 3.597597 30 H 6.338342 7.207368 3.174408 0.969113 4.299465 31 H 10.667754 10.843281 6.345873 6.714255 4.875910 32 H 4.763817 5.908286 4.945061 3.058370 3.352948 33 H 6.152290 6.831356 4.972350 3.866206 2.585230 34 H 7.577998 6.904607 2.340856 4.187015 2.060012 35 H 4.464244 4.570209 3.133084 2.431753 2.073939 36 H 8.276175 8.364289 2.077370 3.072051 3.244803 37 H 6.822130 7.504989 3.312953 2.089343 2.923420 38 H 9.382984 8.521193 4.217871 6.132333 3.465220 39 H 11.496857 10.732305 6.420362 8.116864 5.351089 11 12 13 14 15 11 O 0.000000 12 O 3.613655 0.000000 13 O 6.543755 9.009525 0.000000 14 O 10.444967 12.114365 4.568658 0.000000 15 N 7.277714 8.922026 2.306690 4.061710 0.000000 16 N 8.403776 10.408468 2.283343 2.286863 2.334357 17 C 3.099441 5.678871 3.488373 7.450677 4.284922 18 C 6.328486 7.890901 2.799196 5.531071 1.471601 19 C 4.025203 6.086975 3.305143 7.181629 3.457868 20 C 6.321018 8.305591 2.950170 6.414283 2.563096 21 C 4.981086 7.407479 2.924714 7.145203 3.451872 22 C 7.265466 9.343425 1.224281 3.590037 1.398921 23 C 9.450965 11.103807 3.619151 1.218460 2.846419 24 C 8.366551 9.614786 3.548340 3.576494 1.383322 25 C 9.364992 10.649403 4.069584 2.395821 2.408982 26 H 2.988804 2.018051 7.846755 10.769895 7.997576 27 H 1.946278 3.016000 7.883783 11.820450 8.293394 28 H 5.181429 2.683719 9.267227 12.145766 8.610146 29 H 6.335407 8.082372 4.762346 8.284109 4.369155 30 H 5.409167 8.122010 4.427506 8.767353 5.243608 31 H 8.620506 10.851318 2.470655 2.481508 3.240814 32 H 2.600271 5.723422 4.066171 8.304036 5.152792 33 H 3.926865 6.535690 2.758084 6.634587 3.922036 34 H 6.899777 8.019027 3.844465 5.918797 2.052138 35 H 3.744240 5.409237 4.377960 8.111826 4.249759 36 H 7.162999 9.343792 2.751584 6.012458 2.633804 37 H 5.192601 7.968084 2.318787 6.814869 3.578592 38 H 8.510054 9.416430 4.384572 4.508241 2.081871 39 H 10.249609 11.283505 5.151007 2.704898 3.389534 16 17 18 19 20 16 N 0.000000 17 C 5.340669 0.000000 18 C 3.696493 3.555727 0.000000 19 C 5.077962 1.517225 2.352150 0.000000 20 C 4.403171 3.714135 1.545538 2.419506 0.000000 21 C 4.936465 2.533472 2.437578 1.539166 1.549927 22 C 1.377773 4.168397 2.477517 3.753635 3.101998 23 C 1.414841 6.426094 4.315546 6.038831 5.240512 24 C 2.674927 5.471732 2.470069 4.623382 3.681185 25 C 2.385434 6.415506 3.734659 5.762802 4.853779 26 H 9.129490 4.628519 7.215913 5.415514 7.789561 27 H 9.768327 4.493605 7.108436 4.895821 6.964897 28 H 10.525393 6.360238 7.402745 6.103182 7.802040 29 H 6.322350 4.512038 3.097221 3.132007 1.921886 30 H 6.542691 3.863650 4.246215 3.205045 2.925641 31 H 1.014212 5.616924 4.495799 5.573024 5.028743 32 H 6.121282 1.094321 4.355713 2.154802 4.165731 33 H 4.537343 1.091021 3.572203 2.146804 3.854097 34 H 4.385334 4.377350 1.093858 3.057818 2.145882 35 H 6.076141 2.157625 2.943237 1.098256 2.922915 36 H 4.047375 4.436055 2.202712 3.337406 1.097522 37 H 4.538690 2.592440 2.973690 2.183433 2.180541 38 H 3.756549 5.803158 2.581777 4.778570 3.826717 39 H 3.376493 7.372305 4.594832 6.681123 5.750795 21 22 23 24 25 21 C 0.000000 22 C 3.571214 0.000000 23 C 6.014822 2.517638 0.000000 24 C 4.748618 2.417274 2.429561 0.000000 25 C 5.855834 2.845379 1.454334 1.349582 0.000000 26 H 6.824259 8.199953 9.857351 8.720649 9.598580 27 H 5.756207 8.528739 10.743106 9.313237 10.451544 28 H 7.302576 9.390818 11.040236 9.106516 10.274705 29 H 2.311567 5.021427 7.101986 5.302639 6.560705 30 H 1.963178 5.245420 7.687085 6.515344 7.599278 31 H 5.356959 2.028435 2.072200 3.689012 3.305495 32 H 2.725631 4.934465 7.300301 6.411258 7.362782 33 H 2.841121 3.500310 5.691533 5.119823 5.886941 34 H 3.247571 3.338490 4.711039 2.459796 3.809168 35 H 2.157601 4.750915 6.942525 5.278232 6.505300 36 H 2.216071 2.894746 4.911842 3.709251 4.693388 37 H 1.090039 3.262949 5.774053 4.953974 5.882419 38 H 5.004846 3.358411 3.431493 1.084338 2.131081 39 H 6.831958 3.926798 2.186715 2.125347 1.081494 26 27 28 29 30 26 H 0.000000 27 H 3.580535 0.000000 28 H 4.224088 4.105722 0.000000 29 H 8.022599 6.446752 7.213739 0.000000 30 H 7.814244 5.843444 8.003131 2.498562 0.000000 31 H 9.461931 10.106453 11.170764 6.937876 6.824538 32 H 4.803307 4.013138 6.572815 4.661895 3.478483 33 H 5.250034 5.495515 7.318670 5.032696 4.293849 34 H 7.539145 7.455270 7.179922 3.186229 4.885105 35 H 5.083272 4.198564 5.162031 2.969685 3.363403 36 H 8.736746 7.903891 8.899077 2.575127 3.213913 37 H 7.169106 6.234852 8.149027 3.236382 2.182879 38 H 8.715575 9.256593 8.627413 5.150304 6.728320 39 H 10.276841 11.276162 10.777705 7.349300 8.570413 31 32 33 34 35 31 H 0.000000 32 H 6.295912 0.000000 33 H 4.694586 1.792172 0.000000 34 H 5.283851 5.184597 4.526492 0.000000 35 H 6.628322 2.546975 3.054482 3.326033 0.000000 36 H 4.593144 4.824861 4.364553 2.810402 3.962288 37 H 4.769669 2.665928 2.538690 3.950523 3.024262 38 H 4.770135 6.749848 5.637956 2.097408 5.226840 39 H 4.219118 8.349482 6.880874 4.469112 7.345739 36 37 38 39 36 H 0.000000 37 H 2.390783 0.000000 38 H 4.030176 5.421883 0.000000 39 H 5.609234 6.923032 2.487137 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.689615 -1.130424 -0.779010 2 15 0 -4.642835 -0.076738 0.883139 3 8 0 -3.032366 -0.295571 0.603445 4 8 0 -1.118012 -1.275905 -0.791453 5 8 0 -3.134804 -2.621432 -0.461574 6 8 0 -5.082581 0.980910 -0.218638 7 8 0 -4.688076 0.801511 2.216369 8 8 0 1.614417 3.244301 0.849472 9 8 0 0.129072 2.986554 -1.307800 10 8 0 1.097915 0.120037 0.529231 11 8 0 -3.327000 -0.413662 -1.919898 12 8 0 -5.323058 -1.397908 0.927121 13 8 0 3.195586 0.028914 -1.635772 14 8 0 6.745174 -2.175295 0.212072 15 7 0 3.456306 0.167212 0.651961 16 7 0 4.957672 -1.046663 -0.660149 17 6 0 -0.272631 -0.271844 -1.412698 18 6 0 2.213799 0.936900 0.823325 19 6 0 0.215074 0.749748 -0.402516 20 6 0 2.088704 2.230324 -0.013393 21 6 0 1.008636 1.886818 -1.070620 22 6 0 3.820904 -0.268932 -0.626252 23 6 0 5.768742 -1.475783 0.416790 24 6 0 4.182732 -0.221103 1.763310 25 6 0 5.290322 -0.989719 1.701291 26 1 0 -4.013523 -2.611172 -0.013964 27 1 0 -4.634690 0.752449 -1.072472 28 1 0 -4.828243 0.237960 2.996286 29 1 0 0.915181 3.708482 0.349291 30 1 0 0.440056 3.464344 -2.091501 31 1 0 5.234083 -1.366006 -1.582235 32 1 0 -0.824127 0.226110 -2.216086 33 1 0 0.577691 -0.818868 -1.822628 34 1 0 2.195336 1.223724 1.878747 35 1 0 -0.637146 1.185843 0.135729 36 1 0 3.046226 2.515712 -0.467551 37 1 0 1.480326 1.547812 -1.992992 38 1 0 3.793812 0.147003 2.706192 39 1 0 5.836104 -1.267911 2.592559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3783173 0.0847507 0.0799051 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2829.8812772140 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45950176 A.U. after 12 cycles Convg = 0.7463D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002122963 RMS 0.000377795 Step number 58 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.91D-01 RLast= 3.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00170 0.00322 0.00342 0.00451 0.00490 Eigenvalues --- 0.00586 0.00806 0.01045 0.01165 0.01434 Eigenvalues --- 0.01713 0.01952 0.02459 0.02604 0.02644 Eigenvalues --- 0.02671 0.02784 0.02827 0.02960 0.03407 Eigenvalues --- 0.03553 0.03810 0.04251 0.04611 0.05254 Eigenvalues --- 0.05347 0.05481 0.05731 0.05809 0.06074 Eigenvalues --- 0.06344 0.06594 0.06717 0.07705 0.08017 Eigenvalues --- 0.08713 0.11021 0.12143 0.13886 0.14189 Eigenvalues --- 0.14236 0.15189 0.15319 0.15683 0.15815 Eigenvalues --- 0.15976 0.16010 0.16025 0.16045 0.16456 Eigenvalues --- 0.16515 0.16728 0.17574 0.17964 0.18535 Eigenvalues --- 0.18990 0.20137 0.21418 0.21925 0.22432 Eigenvalues --- 0.22723 0.23022 0.23589 0.23929 0.24521 Eigenvalues --- 0.24669 0.25106 0.25648 0.26855 0.28189 Eigenvalues --- 0.28661 0.30977 0.33635 0.33850 0.34255 Eigenvalues --- 0.34303 0.34479 0.34709 0.35388 0.36406 Eigenvalues --- 0.37829 0.38995 0.41648 0.44195 0.47019 Eigenvalues --- 0.48541 0.49299 0.50108 0.51186 0.51715 Eigenvalues --- 0.52028 0.52688 0.54915 0.56844 0.59497 Eigenvalues --- 0.61041 0.62470 0.62928 0.66523 0.71168 Eigenvalues --- 0.76268 0.77395 0.78890 0.83081 0.93270 Eigenvalues --- 0.93950 0.95322 0.98827 0.99967 1.01802 Eigenvalues --- 1.114651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.069 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.88719 0.26782 0.04834 -0.25328 -0.04733 DIIS coeff's: 0.06125 0.04696 -0.01095 Cosine: 0.862 > 0.500 Length: 0.986 GDIIS step was calculated using 8 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.03452863 RMS(Int)= 0.00082660 Iteration 2 RMS(Cart)= 0.00099739 RMS(Int)= 0.00002119 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00002115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11985 0.00150 -0.00477 0.00221 -0.00256 3.11729 R2 2.98269 0.00212 -0.00388 0.00266 -0.00122 2.98147 R3 3.00108 0.00098 -0.00042 -0.00141 -0.00184 2.99924 R4 2.81666 0.00012 0.00179 -0.00024 0.00154 2.81821 R5 3.11646 -0.00060 0.00385 -0.00417 -0.00031 3.11615 R6 3.00336 -0.00117 0.00122 -0.00090 0.00031 3.00367 R7 3.01817 -0.00148 0.00126 -0.00240 -0.00113 3.01703 R8 2.80936 0.00085 -0.00029 0.00092 0.00063 2.80999 R9 2.74417 0.00028 0.00092 0.00062 0.00154 2.74571 R10 1.86366 0.00135 -0.00216 0.00197 -0.00019 1.86347 R11 1.87248 -0.00009 0.00317 -0.00205 0.00112 1.87360 R12 1.83752 -0.00009 0.00002 0.00004 0.00006 1.83757 R13 2.67089 0.00028 -0.00092 0.00124 0.00033 2.67122 R14 1.84631 0.00011 0.00003 -0.00044 -0.00041 1.84590 R15 2.69861 -0.00003 -0.00008 -0.00065 -0.00072 2.69789 R16 1.83136 0.00023 0.00006 -0.00014 -0.00007 1.83128 R17 2.67178 0.00004 -0.00079 0.00053 -0.00026 2.67152 R18 2.70178 0.00011 -0.00041 0.00082 0.00042 2.70220 R19 2.31356 0.00015 0.00008 -0.00041 -0.00033 2.31323 R20 2.30256 -0.00012 0.00003 -0.00029 -0.00026 2.30230 R21 2.78092 0.00001 0.00024 -0.00034 -0.00010 2.78083 R22 2.64358 -0.00013 0.00057 0.00001 0.00058 2.64416 R23 2.61410 -0.00004 -0.00019 -0.00038 -0.00058 2.61352 R24 2.60361 0.00037 -0.00059 0.00099 0.00040 2.60401 R25 2.67366 0.00008 0.00037 -0.00007 0.00030 2.67396 R26 1.91658 0.00007 -0.00001 0.00013 0.00012 1.91670 R27 2.86714 0.00025 -0.00011 0.00009 -0.00002 2.86712 R28 2.06797 -0.00004 0.00003 -0.00042 -0.00039 2.06758 R29 2.06173 -0.00002 -0.00023 0.00029 0.00006 2.06179 R30 2.92064 -0.00021 0.00034 0.00085 0.00117 2.92181 R31 2.06709 0.00002 -0.00006 0.00027 0.00021 2.06730 R32 2.90860 -0.00003 0.00061 -0.00066 -0.00004 2.90856 R33 2.07540 0.00003 -0.00023 0.00033 0.00010 2.07550 R34 2.92894 -0.00052 0.00036 -0.00085 -0.00051 2.92843 R35 2.07402 -0.00016 0.00029 -0.00049 -0.00019 2.07382 R36 2.05988 0.00015 0.00004 0.00015 0.00019 2.06007 R37 2.74829 0.00031 -0.00046 0.00089 0.00044 2.74873 R38 2.55034 -0.00017 0.00022 -0.00043 -0.00021 2.55013 R39 2.04910 0.00012 -0.00003 0.00024 0.00021 2.04931 R40 2.04373 0.00008 -0.00005 0.00019 0.00015 2.04387 A1 1.83374 -0.00008 0.00378 -0.00295 0.00082 1.83457 A2 1.82264 -0.00131 0.00181 -0.00091 0.00090 1.82354 A3 1.88493 0.00051 -0.00349 0.00296 -0.00051 1.88442 A4 1.76620 0.00117 -0.00021 0.00106 0.00085 1.76705 A5 2.05340 -0.00025 0.00090 0.00074 0.00164 2.05504 A6 2.07671 -0.00019 -0.00182 -0.00148 -0.00329 2.07341 A7 1.81412 0.00053 -0.00446 0.00327 -0.00119 1.81293 A8 1.81543 0.00029 0.00175 0.00112 0.00285 1.81828 A9 1.91125 -0.00113 -0.00065 -0.00232 -0.00300 1.90825 A10 1.77717 -0.00042 -0.00241 -0.00147 -0.00388 1.77329 A11 2.07751 0.00116 0.00370 0.00429 0.00800 2.08552 A12 2.03871 -0.00036 0.00134 -0.00434 -0.00299 2.03572 A13 1.99528 -0.00067 -0.00769 -0.00295 -0.01065 1.98464 A14 2.11683 -0.00054 0.00100 -0.00161 -0.00062 2.11622 A15 1.90787 0.00006 -0.00384 0.00019 -0.00365 1.90422 A16 1.89532 0.00039 -0.00780 0.00252 -0.00528 1.89005 A17 1.93363 -0.00011 -0.00199 0.00127 -0.00072 1.93292 A18 1.84259 -0.00015 0.00003 0.00084 0.00087 1.84346 A19 1.89266 0.00017 0.00078 0.00080 0.00158 1.89424 A20 1.94814 -0.00039 0.00093 -0.00270 -0.00157 1.94656 A21 2.08233 0.00002 0.00005 -0.00142 -0.00136 2.08097 A22 2.09053 -0.00022 0.00030 0.00060 0.00090 2.09143 A23 2.10562 0.00020 -0.00023 0.00090 0.00067 2.10629 A24 2.24652 -0.00001 0.00006 0.00003 0.00009 2.24661 A25 2.00973 -0.00004 0.00031 -0.00027 0.00004 2.00977 A26 2.02673 0.00005 -0.00037 0.00030 -0.00007 2.02665 A27 1.94749 0.00026 0.00006 0.00044 0.00050 1.94800 A28 1.91273 -0.00031 -0.00088 -0.00243 -0.00331 1.90942 A29 1.84189 -0.00015 -0.00044 -0.00012 -0.00055 1.84134 A30 1.92240 -0.00003 0.00011 0.00068 0.00078 1.92318 A31 1.91477 0.00022 0.00031 0.00108 0.00139 1.91616 A32 1.92313 -0.00000 0.00083 0.00032 0.00115 1.92428 A33 1.91769 -0.00035 0.00071 -0.00143 -0.00074 1.91695 A34 1.88286 0.00020 -0.00043 0.00136 0.00099 1.88385 A35 1.91652 0.00014 -0.00059 0.00200 0.00139 1.91791 A36 2.02975 0.00020 -0.00076 -0.00011 -0.00090 2.02884 A37 1.83771 0.00001 0.00009 -0.00016 -0.00006 1.83764 A38 1.87711 -0.00021 0.00099 -0.00154 -0.00055 1.87656 A39 1.91329 -0.00004 0.00036 -0.00039 -0.00007 1.91321 A40 1.86492 0.00015 0.00111 -0.00190 -0.00069 1.86422 A41 1.91204 -0.00012 -0.00004 -0.00129 -0.00136 1.91068 A42 1.95428 -0.00011 -0.00134 0.00093 -0.00046 1.95381 A43 1.92222 0.00013 0.00018 0.00216 0.00236 1.92459 A44 1.89596 -0.00002 -0.00024 0.00032 0.00009 1.89605 A45 1.87239 -0.00008 0.00037 0.00030 0.00066 1.87305 A46 1.91940 -0.00005 0.00055 -0.00001 0.00054 1.91994 A47 1.93782 0.00010 -0.00021 -0.00040 -0.00060 1.93722 A48 1.81338 0.00008 0.00033 -0.00106 -0.00068 1.81270 A49 1.95090 0.00003 -0.00044 0.00021 -0.00025 1.95065 A50 1.96419 -0.00008 -0.00052 0.00091 0.00037 1.96456 A51 1.90017 0.00008 0.00019 0.00007 0.00022 1.90040 A52 1.95177 -0.00007 0.00073 0.00022 0.00093 1.95270 A53 1.94496 -0.00000 -0.00013 0.00109 0.00098 1.94594 A54 1.79972 -0.00002 -0.00004 -0.00014 -0.00009 1.79963 A55 1.93976 -0.00000 -0.00032 -0.00045 -0.00079 1.93898 A56 1.92258 0.00001 -0.00042 -0.00090 -0.00135 1.92123 A57 2.14655 0.00008 -0.00029 0.00048 0.00019 2.14674 A58 2.13941 0.00007 0.00020 0.00019 0.00039 2.13980 A59 1.99710 -0.00015 0.00009 -0.00068 -0.00060 1.99650 A60 2.10090 0.00006 -0.00030 0.00027 -0.00003 2.10087 A61 2.21916 -0.00003 0.00033 -0.00032 0.00001 2.21917 A62 1.96312 -0.00003 -0.00002 0.00005 0.00002 1.96314 A63 2.15787 0.00003 0.00011 -0.00015 -0.00004 2.15782 A64 1.99868 -0.00002 0.00005 -0.00032 -0.00027 1.99841 A65 2.12663 -0.00001 -0.00016 0.00047 0.00031 2.12694 A66 2.09544 -0.00003 0.00003 -0.00007 -0.00004 2.09541 A67 2.06677 0.00001 0.00011 -0.00030 -0.00019 2.06658 A68 2.12092 0.00002 -0.00016 0.00039 0.00023 2.12115 D1 -3.09247 -0.00052 -0.02190 -0.01038 -0.03229 -3.12476 D2 -1.24112 0.00027 -0.02021 -0.01056 -0.03076 -1.27188 D3 0.98540 -0.00046 -0.02326 -0.01119 -0.03445 0.95095 D4 -1.56410 -0.00087 -0.00781 -0.01192 -0.01973 -1.58383 D5 2.82642 0.00016 -0.01081 -0.01043 -0.02125 2.80517 D6 0.53294 -0.00043 -0.00885 -0.00991 -0.01876 0.51418 D7 0.77537 -0.00008 0.03141 0.00940 0.04080 0.81617 D8 2.67668 -0.00017 0.03592 0.00631 0.04224 2.71892 D9 -1.32747 0.00041 0.03563 0.00718 0.04281 -1.28466 D10 -1.24178 -0.00054 -0.01258 -0.00787 -0.02044 -1.26222 D11 -3.09593 -0.00036 -0.00905 -0.00774 -0.01678 -3.11271 D12 0.99576 0.00054 -0.01133 -0.00192 -0.01326 0.98250 D13 0.71438 0.00041 0.05703 0.01916 0.07620 0.79058 D14 2.59715 0.00074 0.05675 0.02086 0.07763 2.67477 D15 -1.41653 0.00072 0.05917 0.01681 0.07596 -1.34057 D16 -1.69673 0.00028 -0.00962 -0.01661 -0.02624 -1.72297 D17 2.70470 -0.00024 -0.00455 -0.01997 -0.02452 2.68018 D18 0.41130 -0.00116 -0.00841 -0.02130 -0.02970 0.38159 D19 1.64856 -0.00019 0.00111 -0.01555 -0.01444 1.63412 D20 -0.48549 -0.00012 0.00154 -0.01501 -0.01347 -0.49896 D21 -2.55591 0.00012 0.00124 -0.01408 -0.01283 -2.56875 D22 -2.36009 0.00006 0.00654 -0.00102 0.00549 -2.35460 D23 -0.39871 0.00008 0.00739 -0.00211 0.00530 -0.39341 D24 1.78675 0.00001 0.00697 -0.00123 0.00574 1.79249 D25 -2.62018 -0.00009 -0.00552 -0.00625 -0.01174 -2.63192 D26 1.68586 -0.00008 -0.00598 -0.00625 -0.01227 1.67359 D27 -0.47456 -0.00004 -0.00587 -0.00605 -0.01192 -0.48648 D28 -2.25203 -0.00026 0.01006 -0.01955 -0.00950 -2.26153 D29 -0.02316 -0.00010 0.00927 -0.01971 -0.01046 -0.03362 D30 2.01774 -0.00016 0.00988 -0.01968 -0.00980 2.00794 D31 2.42014 -0.00003 -0.01087 0.02034 0.00948 2.42962 D32 0.29893 0.00004 -0.01014 0.02059 0.01050 0.30943 D33 -1.75189 0.00004 -0.01045 0.02194 0.01149 -1.74039 D34 1.15542 -0.00004 -0.00436 0.00042 -0.00391 1.15151 D35 -0.98913 -0.00017 -0.00378 -0.00015 -0.00396 -0.99308 D36 -3.06493 -0.00004 -0.00464 0.00196 -0.00268 -3.06762 D37 -1.88277 0.00001 -0.00576 -0.00048 -0.00622 -1.88899 D38 2.25586 -0.00013 -0.00519 -0.00106 -0.00626 2.24960 D39 0.18005 0.00001 -0.00605 0.00106 -0.00499 0.17506 D40 0.08131 -0.00007 -0.00030 0.00213 0.00182 0.08314 D41 -3.07746 0.00010 0.00004 0.00122 0.00126 -3.07620 D42 3.11860 -0.00014 0.00114 0.00302 0.00416 3.12276 D43 -0.04018 0.00003 0.00148 0.00212 0.00360 -0.03658 D44 3.07548 -0.00002 0.00072 -0.00049 0.00023 3.07572 D45 -0.07080 -0.00007 0.00071 -0.00067 0.00004 -0.07076 D46 0.03869 0.00004 -0.00072 -0.00127 -0.00199 0.03670 D47 -3.10759 -0.00001 -0.00073 -0.00145 -0.00218 -3.10977 D48 -3.13160 0.00006 -0.00023 -0.00423 -0.00446 -3.13606 D49 0.02710 -0.00011 -0.00056 -0.00333 -0.00390 0.02320 D50 -0.01318 0.00013 -0.00015 -0.00088 -0.00104 -0.01422 D51 -3.13766 -0.00004 -0.00049 0.00001 -0.00048 -3.13814 D52 3.13265 0.00006 0.00011 0.00200 0.00211 3.13477 D53 -0.00836 0.00012 -0.00105 0.00315 0.00209 -0.00626 D54 0.01442 -0.00001 0.00003 -0.00136 -0.00134 0.01308 D55 -3.12659 0.00005 -0.00114 -0.00022 -0.00135 -3.12794 D56 1.16296 0.00002 -0.00332 0.00099 -0.00236 1.16059 D57 -3.05365 0.00011 -0.00254 -0.00105 -0.00356 -3.05721 D58 -0.94203 0.00011 -0.00360 0.00147 -0.00213 -0.94416 D59 -2.99176 -0.00021 -0.00432 -0.00134 -0.00569 -2.99745 D60 -0.92517 -0.00012 -0.00354 -0.00338 -0.00689 -0.93206 D61 1.18644 -0.00013 -0.00460 -0.00085 -0.00546 1.18098 D62 -0.87193 -0.00009 -0.00302 0.00020 -0.00285 -0.87478 D63 1.19466 0.00000 -0.00224 -0.00184 -0.00405 1.19061 D64 -2.97692 0.00000 -0.00330 0.00068 -0.00262 -2.97953 D65 1.77630 0.00003 -0.00361 0.01026 0.00665 1.78294 D66 -0.25623 0.00008 -0.00456 0.01064 0.00607 -0.25016 D67 -2.37870 0.00012 -0.00390 0.01009 0.00619 -2.37251 D68 -2.34427 -0.00013 -0.00358 0.00939 0.00581 -2.33845 D69 1.90639 -0.00007 -0.00452 0.00977 0.00524 1.91163 D70 -0.21608 -0.00004 -0.00387 0.00922 0.00535 -0.21072 D71 -0.29002 -0.00014 -0.00322 0.00800 0.00477 -0.28524 D72 -2.32254 -0.00008 -0.00416 0.00838 0.00420 -2.31835 D73 1.83817 -0.00004 -0.00351 0.00783 0.00432 1.84249 D74 -2.51578 0.00002 0.00589 -0.01334 -0.00746 -2.52323 D75 -0.44077 -0.00003 0.00680 -0.01312 -0.00633 -0.44710 D76 1.61867 -0.00002 0.00613 -0.01446 -0.00833 1.61034 D77 1.67233 0.00004 0.00553 -0.01218 -0.00666 1.66567 D78 -2.53585 -0.00002 0.00644 -0.01197 -0.00553 -2.54138 D79 -0.47641 -0.00001 0.00577 -0.01331 -0.00753 -0.48394 D80 -0.45441 -0.00005 0.00633 -0.01572 -0.00939 -0.46380 D81 1.62060 -0.00010 0.00723 -0.01550 -0.00826 1.61234 D82 -2.60315 -0.00010 0.00656 -0.01684 -0.01026 -2.61341 D83 0.45218 0.00006 -0.00173 0.00172 -0.00001 0.45218 D84 -1.58660 0.00000 -0.00227 0.00161 -0.00065 -1.58726 D85 2.62514 0.00001 -0.00168 0.00263 0.00094 2.62608 D86 2.45149 -0.00002 -0.00089 0.00151 0.00064 2.45213 D87 0.41270 -0.00007 -0.00143 0.00141 -0.00000 0.41270 D88 -1.65874 -0.00007 -0.00084 0.00243 0.00159 -1.65715 D89 -1.71811 0.00002 -0.00149 0.00159 0.00010 -1.71801 D90 2.52629 -0.00003 -0.00204 0.00148 -0.00054 2.52575 D91 0.45484 -0.00003 -0.00144 0.00250 0.00105 0.45589 D92 -3.13861 0.00002 0.00057 -0.00059 -0.00002 -3.13862 D93 -0.00767 0.00004 -0.00063 0.00082 0.00019 -0.00748 D94 0.00236 -0.00004 0.00183 -0.00183 0.00000 0.00236 D95 3.13329 -0.00003 0.00063 -0.00042 0.00021 3.13350 D96 -0.01803 -0.00002 -0.00109 0.00115 0.00006 -0.01797 D97 3.13456 -0.00004 0.00015 -0.00030 -0.00015 3.13440 D98 3.12858 0.00003 -0.00108 0.00135 0.00027 3.12885 D99 -0.00202 0.00001 0.00016 -0.00010 0.00006 -0.00196 Item Value Threshold Converged? Maximum Force 0.002123 0.002500 YES RMS Force 0.000378 0.001667 YES Maximum Displacement 0.195241 0.010000 NO RMS Displacement 0.034604 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.761896 0.000000 3 O 1.649597 1.648993 0.000000 4 O 1.577726 4.076590 2.562714 0.000000 5 O 1.587129 3.258265 2.559204 2.446376 0.000000 6 O 3.240582 1.589476 2.550003 4.580090 4.135515 7 O 4.081603 1.596544 2.560850 5.112990 4.611651 8 O 6.336829 7.060939 5.847659 5.532689 7.665762 9 O 5.011482 6.074064 4.971234 4.470541 6.540496 10 O 4.187110 5.735189 4.136989 2.932794 5.146320 11 O 1.491331 3.080890 2.542274 2.627552 2.650179 12 O 3.124734 1.486984 2.560073 4.538465 2.867708 13 O 6.067143 8.227330 6.629980 4.592582 6.969913 14 O 9.553860 11.583515 9.945322 7.991495 9.934653 15 N 6.438676 8.082907 6.486965 5.015451 7.254982 16 N 7.655942 9.758281 8.112347 6.091385 8.260668 17 C 2.641744 4.933245 3.428853 1.452968 3.819863 18 C 5.545379 6.904257 5.375696 4.313969 6.557669 19 C 3.472780 5.078712 3.562020 2.457021 4.755428 20 C 5.882786 7.152204 5.743720 4.815985 7.146778 21 C 4.777354 6.283601 4.903689 3.822329 6.153252 22 C 6.573067 8.585233 6.954327 5.051219 7.355539 23 C 8.556162 10.497779 8.862529 7.007239 9.039745 24 C 7.380172 8.843167 7.281226 5.987443 8.034660 25 C 8.359026 9.984075 8.396846 6.894023 8.871939 26 H 2.125046 2.783723 2.602625 3.287886 0.986106 27 H 2.738085 2.121005 2.569166 4.071726 3.772615 28 H 4.549528 2.143473 3.053281 5.537340 4.789276 29 H 6.123640 6.723355 5.636096 5.501244 7.558125 30 H 5.716835 6.876181 5.823339 5.162317 7.246064 31 H 7.979520 10.252994 8.611356 6.412345 8.549416 32 H 2.717086 4.921221 3.641666 2.089112 4.052093 33 H 3.446349 5.919982 4.386528 2.036877 4.341766 34 H 6.018899 6.993375 5.561027 4.932542 6.981488 35 H 3.218330 4.252069 2.866001 2.678218 4.599476 36 H 6.797298 8.207900 6.784414 5.642373 8.039845 37 H 5.103861 6.952816 5.542069 4.021669 6.403087 38 H 7.462561 8.601154 7.123589 6.203817 8.125294 39 H 9.170367 10.657428 9.109889 7.747099 9.598208 6 7 8 9 10 6 O 0.000000 7 O 2.469031 0.000000 8 O 7.036327 6.914985 0.000000 9 O 5.610368 6.410431 2.633331 0.000000 10 O 6.210029 6.061753 3.188336 3.541608 0.000000 11 O 2.798281 4.505958 6.702572 4.853784 5.064356 12 O 2.657940 2.624670 8.345322 7.329948 6.615854 13 O 8.407042 8.820547 4.360899 4.276261 3.010730 14 O 12.196777 11.958417 7.486047 8.529524 6.102813 15 N 8.542926 8.302652 3.590120 4.782523 2.361286 16 N 10.200663 10.223077 5.643622 6.327221 4.200416 17 C 5.075688 5.833157 4.587611 3.280421 2.409063 18 C 7.277779 7.033442 2.385349 3.618054 1.413707 19 C 5.235193 5.576667 3.122908 2.414455 1.429943 20 C 7.188338 7.291522 1.413550 2.467529 2.394884 21 C 6.143048 6.698477 2.428639 1.427659 2.384711 22 C 8.942063 9.031220 4.402423 4.971413 2.979565 23 C 11.084797 10.828993 6.299030 7.396871 4.936147 24 C 9.465841 8.911351 4.404509 6.012550 3.342364 25 C 10.656050 10.118366 5.666195 7.176720 4.493875 26 H 3.797870 4.140937 8.187201 7.087536 5.842851 27 H 0.991468 3.301150 6.923300 5.213229 5.945796 28 H 3.301126 0.972402 7.507708 7.208306 6.468126 29 H 6.498177 6.612972 0.976810 1.973001 3.600628 30 H 6.275831 7.271248 3.168186 0.969074 4.300824 31 H 10.628799 10.839271 6.345013 6.717728 4.871545 32 H 4.734311 5.937069 4.944971 3.054029 3.353618 33 H 6.122883 6.844020 4.975721 3.859867 2.587717 34 H 7.466049 6.880057 2.340993 4.185392 2.060960 35 H 4.380294 4.594228 3.128364 2.434326 2.073202 36 H 8.187490 8.381909 2.077023 3.072439 3.243824 37 H 6.768202 7.540267 3.312861 2.089769 2.918506 38 H 9.284686 8.483276 4.211761 6.130670 3.469920 39 H 11.417383 10.691468 6.414210 8.116494 5.354087 11 12 13 14 15 11 O 0.000000 12 O 3.548311 0.000000 13 O 6.558304 9.011422 0.000000 14 O 10.465702 12.133244 4.568982 0.000000 15 N 7.269771 8.929868 2.306938 4.061342 0.000000 16 N 8.420289 10.418544 2.283628 2.286866 2.334343 17 C 3.096009 5.666150 3.499980 7.467142 4.294445 18 C 6.303591 7.892876 2.798021 5.530673 1.471551 19 C 4.001399 6.081841 3.309348 7.186632 3.460399 20 C 6.294124 8.301708 2.950406 6.412703 2.562864 21 C 4.960263 7.398146 2.928468 7.147806 3.453742 22 C 7.273647 9.349700 1.224109 3.590263 1.399228 23 C 9.464826 11.120454 3.619531 1.218323 2.846178 24 C 8.357625 9.629980 3.548562 3.576431 1.383016 25 C 9.366267 10.668369 4.069929 2.395919 2.408586 26 H 2.965904 2.029754 7.861484 10.802352 8.023205 27 H 1.938634 2.989376 7.872150 11.808565 8.255149 28 H 5.161364 2.674006 9.316886 12.165995 8.649194 29 H 6.289070 8.071727 4.764570 8.281760 4.368065 30 H 5.392769 8.110385 4.432132 8.767461 5.242892 31 H 8.646767 10.860377 2.471229 2.481506 3.240998 32 H 2.596033 5.694970 4.086149 8.326387 5.165168 33 H 3.934885 6.525254 2.772317 6.658754 3.938805 34 H 6.861980 8.020080 3.843739 5.918900 2.052125 35 H 3.708582 5.406983 4.380731 8.111664 4.246113 36 H 7.142918 9.339068 2.749882 6.008582 2.632410 37 H 5.188392 7.957330 2.321539 6.817010 3.579301 38 H 8.490627 9.433084 4.384609 4.508472 2.081515 39 H 10.249471 11.306967 5.151446 2.704910 3.389295 16 17 18 19 20 16 N 0.000000 17 C 5.354618 0.000000 18 C 3.695915 3.558115 0.000000 19 C 5.082205 1.517215 2.350965 0.000000 20 C 4.403002 3.715367 1.546157 2.419194 0.000000 21 C 4.939704 2.533049 2.437205 1.539143 1.549659 22 C 1.377983 4.180320 2.476746 3.757311 3.101923 23 C 1.414999 6.441483 4.315301 6.043500 5.239134 24 C 2.675165 5.483112 2.470406 4.626372 3.679092 25 C 2.385778 6.429570 3.734718 5.766797 4.851488 26 H 9.152983 4.629831 7.237033 5.428697 7.805513 27 H 9.754674 4.480632 7.055427 4.855764 6.908448 28 H 10.557571 6.403076 7.451720 6.162745 7.871837 29 H 6.322567 4.509134 3.096845 3.130413 1.922486 30 H 6.544984 3.866354 4.244041 3.207968 2.921335 31 H 1.014273 5.631695 4.495252 5.577892 5.029082 32 H 6.141908 1.094116 4.359303 2.155204 4.169090 33 H 4.557863 1.091054 3.580127 2.147825 3.857932 34 H 4.385364 4.376520 1.093967 3.053723 2.146085 35 H 6.076368 2.159366 2.935995 1.098307 2.918276 36 H 4.045517 4.437939 2.203004 3.337052 1.097419 37 H 4.541256 2.592984 2.971640 2.182925 2.179396 38 H 3.756872 5.812518 2.582269 4.780431 3.823690 39 H 3.376827 7.387027 4.595277 6.685420 5.748121 21 22 23 24 25 21 C 0.000000 22 C 3.574127 0.000000 23 C 6.017315 2.518023 0.000000 24 C 4.749436 2.417736 2.429645 0.000000 25 C 5.857175 2.845885 1.454567 1.349470 0.000000 26 H 6.832981 8.220873 9.888888 8.754823 9.635141 27 H 5.712994 8.508108 10.724593 9.271389 10.419134 28 H 7.376216 9.431526 11.064693 9.135727 10.297344 29 H 2.311843 5.022005 7.099800 5.298329 6.556329 30 H 1.963867 5.247397 7.686909 6.511909 7.596406 31 H 5.360988 2.028698 2.072344 3.689325 3.305874 32 H 2.728685 4.952309 7.320736 6.424066 7.379458 33 H 2.839841 3.518228 5.714990 5.140012 5.910143 34 H 3.245561 3.338295 4.711249 2.460112 3.809408 35 H 2.157681 4.750792 6.941695 5.273649 6.502191 36 H 2.216014 2.892951 4.908271 3.705447 4.688933 37 H 1.090141 3.264749 5.775942 4.953996 5.883134 38 H 5.004286 3.358773 3.431820 1.084448 2.131252 39 H 6.833048 3.927390 2.186867 2.125444 1.081571 26 27 28 29 30 26 H 0.000000 27 H 3.606963 0.000000 28 H 4.224587 4.107733 0.000000 29 H 8.034910 6.368190 7.300568 0.000000 30 H 7.821740 5.805187 8.098931 2.493827 0.000000 31 H 9.482160 10.103637 11.204142 6.939329 6.828850 32 H 4.789481 4.001610 6.617032 4.658184 3.485150 33 H 5.249999 5.489657 7.356078 5.031974 4.292762 34 H 7.561326 7.386383 7.222270 3.183415 4.880245 35 H 5.102632 4.146802 5.231771 2.963519 3.368709 36 H 8.750800 7.852620 8.968906 2.577319 3.209016 37 H 7.173104 6.209424 8.218169 3.237828 2.187244 38 H 8.752941 9.203176 8.655003 5.143702 6.722459 39 H 10.318384 11.241130 10.794583 7.343717 8.566383 31 32 33 34 35 31 H 0.000000 32 H 6.319220 0.000000 33 H 4.714336 1.792749 0.000000 34 H 5.283928 5.183211 4.532878 0.000000 35 H 6.630465 2.547373 3.056615 3.313258 0.000000 36 H 4.591778 4.830823 4.368476 2.811933 3.958408 37 H 4.773214 2.675019 2.535240 3.947920 3.025839 38 H 4.770537 6.758790 5.656408 2.097557 5.219983 39 H 4.219447 8.366070 6.905183 4.469699 7.342332 36 37 38 39 36 H 0.000000 37 H 2.389740 0.000000 38 H 4.025802 5.420717 0.000000 39 H 5.604234 6.923573 2.487615 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.694692 -1.117753 -0.789257 2 15 0 -4.626930 -0.084889 0.892326 3 8 0 -3.019071 -0.337565 0.627519 4 8 0 -1.125026 -1.273397 -0.823108 5 8 0 -3.148766 -2.616297 -0.530101 6 8 0 -5.009215 1.056991 -0.145173 7 8 0 -4.675245 0.709504 2.276363 8 8 0 1.605678 3.233333 0.863097 9 8 0 0.128393 2.990884 -1.303301 10 8 0 1.092396 0.106307 0.511335 11 8 0 -3.340461 -0.352313 -1.894315 12 8 0 -5.344147 -1.386626 0.845384 13 8 0 3.201266 0.035719 -1.636265 14 8 0 6.747579 -2.169038 0.218003 15 7 0 3.448766 0.159529 0.654014 16 7 0 4.959749 -1.043261 -0.657239 17 6 0 -0.280213 -0.261364 -1.434006 18 6 0 2.202809 0.924302 0.821870 19 6 0 0.209994 0.748089 -0.412906 20 6 0 2.082222 2.224970 -0.005369 21 6 0 1.006542 1.889826 -1.069341 22 6 0 3.821127 -0.267790 -0.625277 23 6 0 5.767881 -1.473982 0.421476 24 6 0 4.171706 -0.230603 1.766618 25 6 0 5.282223 -0.994910 1.706151 26 1 0 -4.040594 -2.615107 -0.109332 27 1 0 -4.606757 0.828262 -1.021939 28 1 0 -4.872314 0.106238 3.013112 29 1 0 0.905495 3.699151 0.366192 30 1 0 0.448145 3.481163 -2.075628 31 1 0 5.241991 -1.356833 -1.579606 32 1 0 -0.836293 0.244952 -2.228682 33 1 0 0.568181 -0.804168 -1.853515 34 1 0 2.175606 1.202930 1.879410 35 1 0 -0.639477 1.181059 0.132266 36 1 0 3.041901 2.512914 -0.453066 37 1 0 1.483198 1.556175 -1.991231 38 1 0 3.777313 0.132589 2.709260 39 1 0 5.825527 -1.274812 2.598491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3780427 0.0849004 0.0801424 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2831.5509162130 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45964899 A.U. after 11 cycles Convg = 0.7192D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002562351 RMS 0.000405380 Step number 59 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.41D-01 RLast= 1.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00170 0.00336 0.00342 0.00452 0.00568 Eigenvalues --- 0.00617 0.00774 0.01000 0.01164 0.01436 Eigenvalues --- 0.01736 0.02005 0.02459 0.02604 0.02642 Eigenvalues --- 0.02670 0.02783 0.02827 0.02959 0.03396 Eigenvalues --- 0.03522 0.03781 0.04255 0.04587 0.05254 Eigenvalues --- 0.05385 0.05489 0.05730 0.05796 0.06072 Eigenvalues --- 0.06413 0.06629 0.06831 0.07703 0.08021 Eigenvalues --- 0.08709 0.11017 0.12153 0.13963 0.14196 Eigenvalues --- 0.14232 0.15207 0.15307 0.15688 0.15731 Eigenvalues --- 0.15991 0.16011 0.16035 0.16047 0.16508 Eigenvalues --- 0.16536 0.16757 0.17569 0.17868 0.18489 Eigenvalues --- 0.18993 0.20142 0.21435 0.22082 0.22443 Eigenvalues --- 0.22658 0.23016 0.23566 0.23900 0.24504 Eigenvalues --- 0.24657 0.25100 0.25646 0.26855 0.28195 Eigenvalues --- 0.28623 0.31046 0.33632 0.33858 0.34254 Eigenvalues --- 0.34314 0.34543 0.34738 0.35766 0.36332 Eigenvalues --- 0.37893 0.38966 0.41757 0.44198 0.47188 Eigenvalues --- 0.48541 0.49286 0.50001 0.51181 0.51376 Eigenvalues --- 0.51988 0.52473 0.54560 0.55785 0.57970 Eigenvalues --- 0.61037 0.62470 0.62550 0.67480 0.73923 Eigenvalues --- 0.75892 0.77345 0.78819 0.82372 0.93727 Eigenvalues --- 0.93994 0.95302 0.98682 0.99950 1.01738 Eigenvalues --- 1.143351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.16692 -0.08158 -0.11473 0.01144 -0.07844 DIIS coeff's: 0.13760 -0.04611 0.00444 0.00045 Cosine: 0.837 > 0.410 Length: 1.388 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01294614 RMS(Int)= 0.00004116 Iteration 2 RMS(Cart)= 0.00011785 RMS(Int)= 0.00001895 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001895 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.11729 0.00256 0.00026 0.00401 0.00427 3.12156 R2 2.98147 0.00239 0.00234 0.00211 0.00445 2.98592 R3 2.99924 0.00172 0.00026 0.00041 0.00067 2.99991 R4 2.81821 -0.00033 -0.00010 -0.00052 -0.00063 2.81758 R5 3.11615 0.00029 -0.00087 -0.00105 -0.00192 3.11423 R6 3.00367 -0.00168 -0.00151 0.00040 -0.00111 3.00256 R7 3.01703 -0.00109 -0.00150 -0.00040 -0.00190 3.01513 R8 2.80999 0.00072 0.00037 0.00082 0.00119 2.81118 R9 2.74571 0.00004 -0.00005 0.00104 0.00098 2.74670 R10 1.86347 0.00104 0.00117 0.00134 0.00251 1.86598 R11 1.87360 -0.00062 -0.00068 -0.00126 -0.00194 1.87166 R12 1.83757 -0.00023 0.00006 -0.00019 -0.00012 1.83745 R13 2.67122 0.00017 0.00063 0.00002 0.00065 2.67188 R14 1.84590 0.00027 -0.00026 0.00032 0.00006 1.84597 R15 2.69789 -0.00005 0.00007 0.00035 0.00042 2.69831 R16 1.83128 0.00029 -0.00023 0.00025 0.00001 1.83130 R17 2.67152 0.00003 0.00064 -0.00068 -0.00004 2.67147 R18 2.70220 -0.00005 0.00064 0.00008 0.00070 2.70290 R19 2.31323 0.00026 -0.00014 0.00019 0.00006 2.31329 R20 2.30230 0.00009 -0.00005 -0.00000 -0.00006 2.30224 R21 2.78083 -0.00002 -0.00022 0.00070 0.00049 2.78131 R22 2.64416 -0.00023 -0.00023 -0.00014 -0.00037 2.64379 R23 2.61352 0.00010 0.00010 -0.00023 -0.00013 2.61339 R24 2.60401 0.00025 0.00052 0.00015 0.00066 2.60468 R25 2.67396 -0.00001 -0.00022 0.00039 0.00017 2.67413 R26 1.91670 0.00002 0.00006 0.00004 0.00011 1.91681 R27 2.86712 0.00003 -0.00024 -0.00037 -0.00061 2.86651 R28 2.06758 0.00004 -0.00002 0.00001 -0.00001 2.06757 R29 2.06179 -0.00008 0.00030 -0.00023 0.00007 2.06186 R30 2.92181 -0.00037 0.00002 -0.00080 -0.00077 2.92105 R31 2.06730 0.00000 0.00008 0.00008 0.00016 2.06746 R32 2.90856 -0.00010 -0.00048 -0.00006 -0.00055 2.90800 R33 2.07550 0.00002 -0.00003 -0.00000 -0.00003 2.07547 R34 2.92843 -0.00036 -0.00046 -0.00054 -0.00099 2.92744 R35 2.07382 -0.00014 -0.00025 -0.00020 -0.00045 2.07337 R36 2.06007 0.00015 -0.00010 -0.00005 -0.00015 2.05991 R37 2.74873 0.00017 0.00043 0.00020 0.00063 2.74936 R38 2.55013 -0.00003 -0.00013 0.00009 -0.00004 2.55009 R39 2.04931 0.00005 0.00009 0.00013 0.00022 2.04953 R40 2.04387 0.00003 0.00010 0.00006 0.00015 2.04403 A1 1.83457 -0.00029 -0.00123 -0.00182 -0.00304 1.83152 A2 1.82354 -0.00142 0.00054 -0.00325 -0.00271 1.82083 A3 1.88442 0.00115 0.00108 0.00153 0.00261 1.88703 A4 1.76705 0.00100 0.00112 0.00209 0.00321 1.77025 A5 2.05504 -0.00062 -0.00010 -0.00063 -0.00073 2.05431 A6 2.07341 -0.00001 -0.00142 0.00131 -0.00011 2.07330 A7 1.81293 0.00095 0.00102 -0.00024 0.00078 1.81370 A8 1.81828 -0.00022 0.00048 0.00018 0.00066 1.81894 A9 1.90825 -0.00093 -0.00105 -0.00046 -0.00150 1.90675 A10 1.77329 -0.00024 -0.00061 0.00011 -0.00050 1.77279 A11 2.08552 0.00039 0.00143 0.00003 0.00146 2.08698 A12 2.03572 0.00010 -0.00111 0.00037 -0.00074 2.03498 A13 1.98464 0.00086 0.00011 0.00019 0.00030 1.98494 A14 2.11622 -0.00026 -0.00035 -0.00234 -0.00269 2.11352 A15 1.90422 -0.00034 0.00086 -0.00118 -0.00032 1.90390 A16 1.89005 -0.00023 0.00174 -0.00215 -0.00041 1.88964 A17 1.93292 -0.00023 0.00162 -0.00198 -0.00036 1.93256 A18 1.84346 -0.00027 0.00001 -0.00164 -0.00163 1.84183 A19 1.89424 -0.00014 0.00016 -0.00014 0.00002 1.89426 A20 1.94656 -0.00022 -0.00111 0.00013 -0.00115 1.94541 A21 2.08097 0.00012 -0.00030 -0.00024 -0.00055 2.08042 A22 2.09143 -0.00022 0.00008 -0.00032 -0.00024 2.09118 A23 2.10629 0.00009 0.00017 0.00024 0.00041 2.10670 A24 2.24661 0.00001 0.00001 0.00005 0.00007 2.24668 A25 2.00977 -0.00004 -0.00023 0.00000 -0.00023 2.00953 A26 2.02665 0.00004 0.00021 0.00001 0.00022 2.02688 A27 1.94800 0.00018 -0.00048 0.00053 0.00005 1.94804 A28 1.90942 -0.00000 -0.00013 0.00078 0.00065 1.91008 A29 1.84134 -0.00016 0.00083 -0.00185 -0.00102 1.84033 A30 1.92318 -0.00012 0.00071 -0.00044 0.00027 1.92346 A31 1.91616 0.00006 -0.00047 -0.00002 -0.00049 1.91567 A32 1.92428 0.00005 -0.00048 0.00098 0.00050 1.92478 A33 1.91695 -0.00035 -0.00107 -0.00188 -0.00293 1.91402 A34 1.88385 0.00009 0.00028 -0.00016 0.00006 1.88391 A35 1.91791 0.00011 0.00081 0.00119 0.00202 1.91993 A36 2.02884 0.00027 0.00029 0.00062 0.00094 2.02978 A37 1.83764 0.00006 0.00026 0.00050 0.00076 1.83840 A38 1.87656 -0.00019 -0.00051 -0.00013 -0.00064 1.87592 A39 1.91321 -0.00017 -0.00075 -0.00180 -0.00252 1.91069 A40 1.86422 0.00007 -0.00096 0.00040 -0.00065 1.86358 A41 1.91068 0.00005 0.00030 0.00117 0.00150 1.91218 A42 1.95381 0.00010 0.00082 -0.00062 0.00024 1.95405 A43 1.92459 -0.00000 0.00031 0.00060 0.00089 1.92548 A44 1.89605 -0.00004 0.00025 0.00030 0.00055 1.89659 A45 1.87305 -0.00005 -0.00056 0.00005 -0.00050 1.87254 A46 1.91994 -0.00003 -0.00027 -0.00051 -0.00078 1.91916 A47 1.93722 0.00012 0.00007 0.00035 0.00041 1.93763 A48 1.81270 0.00008 -0.00030 0.00038 0.00004 1.81274 A49 1.95065 -0.00000 0.00049 0.00006 0.00057 1.95123 A50 1.96456 -0.00013 0.00049 -0.00033 0.00018 1.96474 A51 1.90040 0.00000 0.00001 0.00081 0.00086 1.90125 A52 1.95270 0.00001 -0.00005 0.00038 0.00034 1.95304 A53 1.94594 -0.00002 0.00059 -0.00034 0.00023 1.94617 A54 1.79963 -0.00004 -0.00029 -0.00043 -0.00080 1.79883 A55 1.93898 0.00003 -0.00007 -0.00018 -0.00023 1.93874 A56 1.92123 0.00002 -0.00025 -0.00023 -0.00045 1.92077 A57 2.14674 0.00004 0.00033 0.00024 0.00057 2.14731 A58 2.13980 0.00001 -0.00023 -0.00004 -0.00028 2.13952 A59 1.99650 -0.00005 -0.00010 -0.00016 -0.00026 1.99625 A60 2.10087 0.00006 0.00022 0.00001 0.00023 2.10110 A61 2.21917 -0.00004 -0.00015 0.00008 -0.00007 2.21910 A62 1.96314 -0.00002 -0.00007 -0.00008 -0.00016 1.96298 A63 2.15782 0.00000 -0.00008 0.00006 -0.00002 2.15780 A64 1.99841 0.00003 -0.00015 0.00014 -0.00002 1.99839 A65 2.12694 -0.00003 0.00024 -0.00020 0.00003 2.12697 A66 2.09541 -0.00003 0.00005 -0.00010 -0.00005 2.09536 A67 2.06658 0.00002 -0.00021 0.00006 -0.00014 2.06644 A68 2.12115 0.00001 0.00016 0.00005 0.00020 2.12135 D1 -3.12476 0.00010 0.00492 -0.00020 0.00471 -3.12004 D2 -1.27188 0.00058 0.00591 0.00029 0.00620 -1.26568 D3 0.95095 0.00036 0.00514 0.00077 0.00592 0.95687 D4 -1.58383 -0.00088 -0.00469 -0.01673 -0.02143 -1.60526 D5 2.80517 0.00040 -0.00530 -0.01342 -0.01871 2.78646 D6 0.51418 -0.00001 -0.00430 -0.01654 -0.02084 0.49334 D7 0.81617 0.00022 -0.01125 -0.00539 -0.01664 0.79953 D8 2.71892 -0.00018 -0.01203 -0.00760 -0.01964 2.69929 D9 -1.28466 -0.00014 -0.01221 -0.00563 -0.01783 -1.30249 D10 -1.26222 -0.00009 0.00116 0.00268 0.00383 -1.25838 D11 -3.11271 -0.00008 0.00131 0.00259 0.00390 -3.10882 D12 0.98250 0.00045 0.00292 0.00229 0.00522 0.98771 D13 0.79058 0.00008 0.00640 0.00075 0.00715 0.79773 D14 2.67477 0.00005 0.00702 0.00091 0.00792 2.68270 D15 -1.34057 0.00027 0.00601 0.00153 0.00754 -1.33303 D16 -1.72297 0.00044 0.00525 -0.01450 -0.00925 -1.73222 D17 2.68018 -0.00044 0.00421 -0.01433 -0.01011 2.67006 D18 0.38159 -0.00084 0.00363 -0.01473 -0.01110 0.37049 D19 1.63412 0.00006 0.01268 0.00044 0.01312 1.64724 D20 -0.49896 0.00009 0.01219 0.00010 0.01229 -0.48667 D21 -2.56875 0.00012 0.01235 -0.00042 0.01193 -2.55682 D22 -2.35460 0.00004 -0.00431 -0.00339 -0.00767 -2.36227 D23 -0.39341 0.00010 -0.00508 -0.00316 -0.00827 -0.40168 D24 1.79249 0.00000 -0.00460 -0.00371 -0.00830 1.78419 D25 -2.63192 -0.00005 0.00083 0.01010 0.01089 -2.62102 D26 1.67359 -0.00001 0.00120 0.00994 0.01118 1.68477 D27 -0.48648 -0.00002 0.00114 0.01021 0.01134 -0.47514 D28 -2.26153 -0.00020 -0.00800 0.00468 -0.00331 -2.26484 D29 -0.03362 -0.00003 -0.00816 0.00406 -0.00408 -0.03770 D30 2.00794 -0.00015 -0.00817 0.00446 -0.00370 2.00424 D31 2.42962 0.00010 0.00954 -0.00503 0.00450 2.43412 D32 0.30943 0.00003 0.00957 -0.00349 0.00604 0.31546 D33 -1.74039 0.00001 0.00965 -0.00468 0.00496 -1.73543 D34 1.15151 -0.00004 0.00287 -0.00637 -0.00352 1.14799 D35 -0.99308 -0.00008 0.00315 -0.00508 -0.00191 -0.99500 D36 -3.06762 -0.00005 0.00343 -0.00563 -0.00220 -3.06982 D37 -1.88899 0.00002 0.00346 -0.00281 0.00063 -1.88836 D38 2.24960 -0.00002 0.00374 -0.00152 0.00224 2.25184 D39 0.17506 0.00001 0.00402 -0.00207 0.00195 0.17702 D40 0.08314 -0.00009 0.00050 0.00167 0.00217 0.08530 D41 -3.07620 0.00010 0.00008 0.00444 0.00452 -3.07169 D42 3.12276 -0.00017 -0.00011 -0.00195 -0.00206 3.12070 D43 -0.03658 0.00002 -0.00052 0.00081 0.00029 -0.03629 D44 3.07572 -0.00002 -0.00055 -0.00234 -0.00289 3.07282 D45 -0.07076 -0.00006 -0.00044 -0.00348 -0.00392 -0.07468 D46 0.03670 0.00004 0.00008 0.00130 0.00138 0.03808 D47 -3.10977 0.00000 0.00018 0.00016 0.00035 -3.10942 D48 -3.13606 0.00009 -0.00006 -0.00093 -0.00099 -3.13705 D49 0.02320 -0.00010 0.00035 -0.00369 -0.00333 0.01987 D50 -0.01422 0.00015 -0.00018 0.00338 0.00320 -0.01102 D51 -3.13814 -0.00004 0.00023 0.00062 0.00085 -3.13729 D52 3.13477 0.00006 0.00023 0.00365 0.00388 3.13865 D53 -0.00626 0.00011 0.00025 0.00398 0.00423 -0.00204 D54 0.01308 -0.00001 0.00036 -0.00069 -0.00033 0.01275 D55 -3.12794 0.00005 0.00038 -0.00036 0.00001 -3.12793 D56 1.16059 -0.00007 0.00574 -0.00648 -0.00071 1.15988 D57 -3.05721 -0.00004 0.00457 -0.00754 -0.00301 -3.06021 D58 -0.94416 -0.00002 0.00563 -0.00716 -0.00153 -0.94569 D59 -2.99745 -0.00004 0.00575 -0.00544 0.00034 -2.99711 D60 -0.93206 -0.00001 0.00457 -0.00650 -0.00195 -0.93401 D61 1.18098 0.00002 0.00564 -0.00611 -0.00047 1.18051 D62 -0.87478 -0.00002 0.00530 -0.00451 0.00082 -0.87396 D63 1.19061 0.00001 0.00413 -0.00557 -0.00147 1.18914 D64 -2.97953 0.00003 0.00520 -0.00519 0.00001 -2.97953 D65 1.78294 -0.00002 0.00268 -0.00336 -0.00067 1.78227 D66 -0.25016 -0.00000 0.00337 -0.00298 0.00041 -0.24975 D67 -2.37251 0.00010 0.00270 -0.00285 -0.00014 -2.37265 D68 -2.33845 -0.00021 0.00171 -0.00553 -0.00383 -2.34228 D69 1.91163 -0.00019 0.00240 -0.00515 -0.00274 1.90888 D70 -0.21072 -0.00009 0.00173 -0.00502 -0.00330 -0.21402 D71 -0.28524 -0.00010 0.00185 -0.00460 -0.00274 -0.28799 D72 -2.31835 -0.00008 0.00254 -0.00422 -0.00166 -2.32001 D73 1.84249 0.00002 0.00187 -0.00410 -0.00221 1.84028 D74 -2.52323 -0.00003 -0.00679 0.00099 -0.00579 -2.52902 D75 -0.44710 -0.00004 -0.00699 0.00157 -0.00542 -0.45252 D76 1.61034 -0.00002 -0.00749 0.00098 -0.00651 1.60383 D77 1.66567 0.00008 -0.00573 0.00330 -0.00243 1.66324 D78 -2.54138 0.00007 -0.00594 0.00388 -0.00206 -2.54344 D79 -0.48394 0.00009 -0.00644 0.00329 -0.00315 -0.48709 D80 -0.46380 0.00004 -0.00682 0.00274 -0.00409 -0.46789 D81 1.61234 0.00003 -0.00703 0.00332 -0.00372 1.60862 D82 -2.61341 0.00005 -0.00752 0.00273 -0.00481 -2.61822 D83 0.45218 0.00003 0.00295 0.00167 0.00462 0.45679 D84 -1.58726 0.00004 0.00312 0.00079 0.00391 -1.58335 D85 2.62608 0.00002 0.00348 0.00134 0.00483 2.63091 D86 2.45213 0.00000 0.00203 0.00170 0.00372 2.45585 D87 0.41270 0.00001 0.00220 0.00082 0.00301 0.41571 D88 -1.65715 -0.00001 0.00256 0.00137 0.00393 -1.65322 D89 -1.71801 -0.00002 0.00270 0.00184 0.00454 -1.71347 D90 2.52575 -0.00000 0.00288 0.00096 0.00383 2.52958 D91 0.45589 -0.00003 0.00323 0.00151 0.00475 0.46064 D92 -3.13862 0.00002 -0.00069 -0.00111 -0.00180 -3.14042 D93 -0.00748 0.00003 0.00004 -0.00059 -0.00054 -0.00802 D94 0.00236 -0.00004 -0.00070 -0.00147 -0.00217 0.00019 D95 3.13350 -0.00003 0.00003 -0.00094 -0.00092 3.13258 D96 -0.01797 -0.00002 0.00059 -0.00089 -0.00030 -0.01827 D97 3.13440 -0.00004 -0.00016 -0.00143 -0.00159 3.13281 D98 3.12885 0.00001 0.00048 0.00033 0.00080 3.12965 D99 -0.00196 0.00000 -0.00028 -0.00021 -0.00049 -0.00245 Item Value Threshold Converged? Maximum Force 0.002562 0.002500 NO RMS Force 0.000405 0.001667 YES Maximum Displacement 0.076937 0.010000 NO RMS Displacement 0.013012 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.763213 0.000000 3 O 1.651858 1.647977 0.000000 4 O 1.580081 4.077169 2.563388 0.000000 5 O 1.587485 3.252684 2.558603 2.451686 0.000000 6 O 3.239437 1.588889 2.549511 4.582633 4.126137 7 O 4.082757 1.595538 2.559914 5.112505 4.608816 8 O 6.340995 7.089131 5.870305 5.527770 7.677022 9 O 5.018612 6.109002 5.001300 4.472051 6.548792 10 O 4.194653 5.755398 4.156781 2.930060 5.161325 11 O 1.491000 3.089029 2.546290 2.628733 2.650119 12 O 3.126976 1.487615 2.558367 4.537987 2.859902 13 O 6.065517 8.239609 6.642680 4.588825 6.968665 14 O 9.550243 11.587929 9.950501 7.983805 9.933752 15 N 6.443604 8.100741 6.503712 5.012690 7.266663 16 N 7.651801 9.765044 8.119598 6.083504 8.258176 17 C 2.642268 4.942831 3.439780 1.453489 3.820936 18 C 5.552604 6.926942 5.396550 4.311917 6.572628 19 C 3.479980 5.100528 3.584113 2.457215 4.766880 20 C 5.888973 7.179370 5.767835 4.814571 7.158067 21 C 4.783125 6.310789 4.928778 3.822602 6.160861 22 C 6.572813 8.597437 6.966572 5.046514 7.358274 23 C 8.553831 10.504752 8.869679 6.999747 9.041223 24 C 7.384155 8.858420 7.294807 5.982408 8.047239 25 C 8.359792 9.994377 8.406192 6.887070 8.879833 26 H 2.126084 2.770726 2.593919 3.290191 0.987435 27 H 2.737462 2.119467 2.571474 4.078641 3.761037 28 H 4.554951 2.142271 3.056517 5.541345 4.790942 29 H 6.131941 6.759909 5.665902 5.500501 7.572431 30 H 5.716300 6.906642 5.848401 5.158319 7.244650 31 H 7.972934 10.257064 8.616620 6.404141 8.542054 32 H 2.713613 4.930513 3.651677 2.090029 4.046068 33 H 3.444400 5.926142 4.394465 2.036587 4.338758 34 H 6.027565 7.017958 5.582317 4.929914 7.000552 35 H 3.230145 4.280780 2.894352 2.679726 4.616951 36 H 6.803631 8.234822 6.808477 5.642751 8.050292 37 H 5.107409 6.976536 5.564136 4.022056 6.405411 38 H 7.469577 8.619818 7.139483 6.200004 8.143453 39 H 9.171849 10.667405 9.118621 7.740170 9.608058 6 7 8 9 10 6 O 0.000000 7 O 2.467295 0.000000 8 O 7.060748 6.955930 0.000000 9 O 5.645279 6.456415 2.633842 0.000000 10 O 6.227486 6.088071 3.187532 3.543766 0.000000 11 O 2.803291 4.510739 6.692851 4.846638 5.061141 12 O 2.659094 2.623734 8.370373 7.359229 6.632826 13 O 8.421691 8.841049 4.362910 4.272953 3.005745 14 O 12.204212 11.970427 7.491003 8.528443 6.097513 15 N 8.559828 8.328492 3.591856 4.782374 2.359051 16 N 10.210272 10.238049 5.648181 6.325593 4.194003 17 C 5.086571 5.845543 4.583757 3.279633 2.406955 18 C 7.297731 7.064528 2.384844 3.619065 1.413684 19 C 5.254979 5.603761 3.118643 2.415128 1.430315 20 C 7.213732 7.329319 1.413896 2.467553 2.394584 21 C 6.170268 6.734734 2.427815 1.427884 2.384190 22 C 8.955732 9.051490 4.404752 4.969160 2.974343 23 C 11.093940 10.843730 6.303786 7.396118 4.930907 24 C 9.479832 8.934344 4.407362 6.013280 3.339695 25 C 10.666675 10.136167 5.670326 7.177062 4.489763 26 H 3.784553 4.128370 8.196659 7.097930 5.854203 27 H 0.990440 3.299992 6.946058 5.246246 5.964471 28 H 3.297378 0.972336 7.557306 7.258398 6.502900 29 H 6.530720 6.663590 0.976843 1.973510 3.603368 30 H 6.307619 7.315516 3.177762 0.969081 4.301537 31 H 10.636853 10.851685 6.349442 6.715014 4.864723 32 H 4.746239 5.949670 4.941847 3.053173 3.352270 33 H 6.131843 6.853972 4.972909 3.857678 2.584069 34 H 7.485946 6.913608 2.339915 4.187409 2.062430 35 H 4.404114 4.627232 3.120961 2.436817 2.074585 36 H 8.213670 8.419681 2.077429 3.070462 3.243680 37 H 6.794725 7.572529 3.312960 2.090063 2.914627 38 H 9.300189 8.509594 4.213322 6.132254 3.469346 39 H 11.427294 10.708548 6.418492 8.117411 5.350725 11 12 13 14 15 11 O 0.000000 12 O 3.561758 0.000000 13 O 6.547441 9.015876 0.000000 14 O 10.455461 12.129064 4.569362 0.000000 15 N 7.264247 8.942894 2.307145 4.061357 0.000000 16 N 8.408635 10.416850 2.283793 2.287070 2.334282 17 C 3.088961 5.671679 3.497528 7.463267 4.293524 18 C 6.298952 7.912020 2.798028 5.530790 1.471808 19 C 3.996633 6.100059 3.307129 7.184175 3.459669 20 C 6.287107 8.324158 2.951973 6.415144 2.563482 21 C 4.953275 7.419605 2.925933 7.146123 3.452415 22 C 7.264249 9.354881 1.224138 3.590789 1.399034 23 C 9.455080 11.119770 3.619832 1.218294 2.846218 24 C 8.351965 9.641132 3.548778 3.576603 1.382944 25 C 9.358718 10.673162 4.070256 2.396156 2.408493 26 H 2.973293 2.015711 7.859761 10.797864 8.031306 27 H 1.943915 2.986812 7.888530 11.818391 8.273417 28 H 5.169114 2.670340 9.342903 12.184657 8.683682 29 H 6.282396 8.104745 4.764103 8.284539 4.369401 30 H 5.377314 8.133526 4.427178 8.766868 5.244093 31 H 8.633392 10.854696 2.471105 2.482041 3.240900 32 H 2.584249 5.699605 4.084825 8.323676 5.165027 33 H 3.927067 6.525520 2.769285 6.654389 3.937640 34 H 6.858525 8.042880 3.844151 5.919987 2.052978 35 H 3.707710 5.433591 4.378388 8.108618 4.244493 36 H 7.136078 9.360629 2.755427 6.014376 2.634198 37 H 5.181369 7.973842 2.315686 6.811685 3.574650 38 H 8.487309 9.449632 4.384826 4.508805 2.081533 39 H 10.242862 11.312082 5.151858 2.705059 3.389354 16 17 18 19 20 16 N 0.000000 17 C 5.350080 0.000000 18 C 3.695836 3.557360 0.000000 19 C 5.079117 1.516892 2.350332 0.000000 20 C 4.405702 3.714626 1.545751 2.417782 0.000000 21 C 4.937764 2.532744 2.436508 1.538850 1.549134 22 C 1.378335 4.177639 2.476406 3.754994 3.103161 23 C 1.415088 6.437631 4.315427 6.041040 5.241566 24 C 2.675262 5.480857 2.470395 4.624916 3.680168 25 C 2.386003 6.426191 3.734679 5.764654 4.853344 26 H 9.148150 4.630940 7.248528 5.438409 7.815367 27 H 9.766332 4.494718 7.076107 4.877091 6.933576 28 H 10.578832 6.419827 7.491912 6.196193 7.917205 29 H 6.324713 4.507482 3.098051 3.129324 1.921686 30 H 6.543413 3.860028 4.247127 3.206207 2.926424 31 H 1.014330 5.626719 4.495054 5.574460 5.031665 32 H 6.138790 1.094109 4.359213 2.155113 4.169310 33 H 4.552569 1.091092 3.579302 2.147211 3.857378 34 H 4.386193 4.375400 1.094050 3.052937 2.145310 35 H 6.072894 2.159717 2.934089 1.098291 2.915259 36 H 4.052547 4.439179 2.202875 3.336673 1.097182 37 H 4.535827 2.593378 2.968615 2.182437 2.178540 38 H 3.757074 5.811092 2.582217 4.779643 3.823823 39 H 3.377079 7.383847 4.595407 6.683576 5.749941 21 22 23 24 25 21 C 0.000000 22 C 3.571678 0.000000 23 C 6.015718 2.518462 0.000000 24 C 4.748338 2.417788 2.429887 0.000000 25 C 5.855904 2.846187 1.454900 1.349451 0.000000 26 H 6.840986 8.221481 9.886716 8.762627 9.638235 27 H 5.740435 8.523561 10.735890 9.286843 10.431661 28 H 7.417770 9.458573 11.086646 9.168398 10.323956 29 H 2.311263 5.022383 7.102659 5.301162 6.559643 30 H 1.964085 5.244996 7.686987 6.514937 7.598755 31 H 5.358611 2.028910 2.072608 3.689485 3.306279 32 H 2.729569 4.950740 7.318106 6.422737 7.377200 33 H 2.838516 3.515120 5.710605 5.137528 5.906439 34 H 3.245205 3.338631 4.712377 2.461047 3.810350 35 H 2.157819 4.748039 6.938621 5.271177 6.499147 36 H 2.215496 2.897626 4.913978 3.707678 4.692960 37 H 1.090059 3.258842 5.770673 4.949503 5.878270 38 H 5.003536 3.358812 3.432217 1.084565 2.131352 39 H 6.832053 3.927780 2.187142 2.125614 1.081652 26 27 28 29 30 26 H 0.000000 27 H 3.592913 0.000000 28 H 4.214572 4.104807 0.000000 29 H 8.049008 6.397570 7.358653 0.000000 30 H 7.823789 5.833711 8.146730 2.502348 0.000000 31 H 9.473434 10.113840 11.221829 6.940786 6.825209 32 H 4.786305 4.016640 6.632408 4.656501 3.477537 33 H 5.247510 5.501795 7.370053 5.030187 4.284763 34 H 7.576033 7.406474 7.266801 3.185519 4.885724 35 H 5.118092 4.171376 5.271393 2.961396 3.369494 36 H 8.760159 7.878791 9.013968 2.573635 3.212709 37 H 7.177044 6.237014 8.254502 3.237381 2.185433 38 H 8.765678 9.219761 8.692559 5.146596 6.727086 39 H 10.322766 11.252996 10.821022 7.347578 8.569721 31 32 33 34 35 31 H 0.000000 32 H 6.315596 0.000000 33 H 4.708515 1.793088 0.000000 34 H 5.284613 5.182612 4.531888 0.000000 35 H 6.626807 2.547853 3.056595 3.310746 0.000000 36 H 4.599088 4.833074 4.370409 2.810606 3.955914 37 H 4.767546 2.678379 2.533492 3.945466 3.026565 38 H 4.770796 6.758028 5.654871 2.098252 5.217956 39 H 4.219907 8.363916 6.901722 4.470805 7.339506 36 37 38 39 36 H 0.000000 37 H 2.389738 0.000000 38 H 4.025828 5.416825 0.000000 39 H 5.607748 6.918936 2.487919 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.695403 -1.099155 -0.800942 2 15 0 -4.638569 -0.102240 0.891870 3 8 0 -3.029728 -0.345229 0.630301 4 8 0 -1.123064 -1.253918 -0.822240 5 8 0 -3.156180 -2.600782 -0.570923 6 8 0 -5.021606 1.053030 -0.129502 7 8 0 -4.696468 0.671091 2.286269 8 8 0 1.617070 3.232834 0.885674 9 8 0 0.145828 3.009031 -1.287454 10 8 0 1.100417 0.109642 0.512709 11 8 0 -3.329505 -0.313483 -1.898082 12 8 0 -5.349060 -1.407467 0.824181 13 8 0 3.202858 0.043840 -1.634362 14 8 0 6.738787 -2.191104 0.204468 15 7 0 3.454654 0.155156 0.656298 16 7 0 4.955006 -1.052329 -0.662716 17 6 0 -0.277121 -0.240098 -1.429842 18 6 0 2.211654 0.923976 0.829747 19 6 0 0.218102 0.762209 -0.404612 20 6 0 2.094124 2.229721 0.010868 21 6 0 1.019176 1.903382 -1.055812 22 6 0 3.822275 -0.267889 -0.625570 23 6 0 5.762768 -1.492327 0.412643 24 6 0 4.175421 -0.246299 1.766191 25 6 0 5.280899 -1.017430 1.700669 26 1 0 -4.045633 -2.603493 -0.142095 27 1 0 -4.620870 0.835551 -1.008755 28 1 0 -4.902893 0.057505 3.011761 29 1 0 0.923378 3.706462 0.386985 30 1 0 0.463168 3.494897 -2.063564 31 1 0 5.234297 -1.362357 -1.587239 32 1 0 -0.833205 0.271864 -2.220879 33 1 0 0.569089 -0.783389 -1.853215 34 1 0 2.185661 1.196804 1.888914 35 1 0 -0.628356 1.195829 0.144682 36 1 0 3.054351 2.519543 -0.433853 37 1 0 1.496350 1.571021 -1.977805 38 1 0 3.784279 0.114684 2.711167 39 1 0 5.823738 -1.305136 2.590906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3771686 0.0847377 0.0799757 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2830.1848544669 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45971166 A.U. after 11 cycles Convg = 0.6902D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001547969 RMS 0.000249714 Step number 60 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 6.87D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00165 0.00339 0.00348 0.00458 0.00553 Eigenvalues --- 0.00603 0.00739 0.01120 0.01179 0.01435 Eigenvalues --- 0.01768 0.02054 0.02459 0.02605 0.02627 Eigenvalues --- 0.02672 0.02756 0.02827 0.02949 0.03219 Eigenvalues --- 0.03475 0.03693 0.04254 0.04575 0.05263 Eigenvalues --- 0.05408 0.05492 0.05731 0.05800 0.06098 Eigenvalues --- 0.06491 0.06589 0.07016 0.07698 0.08028 Eigenvalues --- 0.08734 0.11084 0.12165 0.13470 0.14167 Eigenvalues --- 0.14249 0.14920 0.15231 0.15691 0.15762 Eigenvalues --- 0.15986 0.16001 0.16035 0.16243 0.16517 Eigenvalues --- 0.16554 0.16782 0.17531 0.17718 0.18934 Eigenvalues --- 0.18988 0.20134 0.21598 0.22276 0.22436 Eigenvalues --- 0.22981 0.23059 0.23587 0.23987 0.24463 Eigenvalues --- 0.24771 0.25065 0.25638 0.26813 0.28180 Eigenvalues --- 0.28707 0.31000 0.32705 0.33651 0.33933 Eigenvalues --- 0.34264 0.34322 0.34671 0.34881 0.36540 Eigenvalues --- 0.37855 0.38958 0.39104 0.42778 0.44217 Eigenvalues --- 0.48541 0.48675 0.49322 0.50337 0.51204 Eigenvalues --- 0.51848 0.52504 0.53061 0.55118 0.57509 Eigenvalues --- 0.61039 0.61647 0.62608 0.67152 0.72186 Eigenvalues --- 0.77037 0.77452 0.79066 0.81005 0.93865 Eigenvalues --- 0.94771 0.95275 0.98116 0.99919 1.01781 Eigenvalues --- 1.097451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.45261 -0.15340 -0.35990 -0.09899 0.07258 DIIS coeff's: 0.10562 -0.02844 -0.01705 0.04852 -0.02155 Cosine: 0.791 > 0.500 Length: 1.251 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01133571 RMS(Int)= 0.00003718 Iteration 2 RMS(Cart)= 0.00007880 RMS(Int)= 0.00001762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001762 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12156 0.00155 0.00311 0.00174 0.00486 3.12641 R2 2.98592 0.00075 0.00376 0.00023 0.00399 2.98991 R3 2.99991 0.00132 0.00122 0.00102 0.00223 3.00214 R4 2.81758 -0.00024 -0.00076 -0.00037 -0.00113 2.81645 R5 3.11423 0.00041 -0.00161 -0.00019 -0.00180 3.11243 R6 3.00256 -0.00096 -0.00183 0.00010 -0.00173 3.00083 R7 3.01513 -0.00043 -0.00195 0.00030 -0.00165 3.01348 R8 2.81118 0.00032 0.00084 0.00007 0.00091 2.81209 R9 2.74670 -0.00013 0.00003 0.00007 0.00010 2.74680 R10 1.86598 0.00033 0.00233 -0.00035 0.00198 1.86796 R11 1.87166 0.00015 -0.00182 -0.00023 -0.00205 1.86961 R12 1.83745 -0.00017 -0.00014 -0.00016 -0.00030 1.83715 R13 2.67188 0.00013 0.00081 0.00015 0.00096 2.67284 R14 1.84597 0.00027 0.00007 0.00037 0.00045 1.84641 R15 2.69831 -0.00022 0.00024 -0.00043 -0.00019 2.69812 R16 1.83130 0.00021 0.00017 0.00010 0.00027 1.83157 R17 2.67147 0.00016 0.00031 0.00040 0.00071 2.67218 R18 2.70290 -0.00012 0.00063 -0.00049 0.00012 2.70302 R19 2.31329 0.00012 0.00007 0.00000 0.00007 2.31336 R20 2.30224 0.00009 -0.00008 0.00013 0.00005 2.30229 R21 2.78131 0.00001 0.00021 -0.00053 -0.00031 2.78100 R22 2.64379 -0.00009 -0.00061 0.00009 -0.00051 2.64328 R23 2.61339 0.00017 -0.00002 0.00027 0.00026 2.61364 R24 2.60468 0.00004 0.00070 -0.00009 0.00061 2.60528 R25 2.67413 -0.00013 -0.00011 -0.00019 -0.00031 2.67382 R26 1.91681 -0.00004 0.00007 -0.00010 -0.00003 1.91677 R27 2.86651 0.00017 0.00013 -0.00021 -0.00008 2.86643 R28 2.06757 -0.00000 -0.00003 -0.00002 -0.00005 2.06752 R29 2.06186 -0.00010 0.00008 -0.00021 -0.00013 2.06173 R30 2.92105 -0.00023 -0.00047 -0.00064 -0.00109 2.91996 R31 2.06746 -0.00002 0.00011 0.00000 0.00011 2.06756 R32 2.90800 0.00003 -0.00045 -0.00004 -0.00050 2.90750 R33 2.07547 0.00005 0.00005 0.00015 0.00020 2.07567 R34 2.92744 -0.00019 -0.00099 -0.00005 -0.00103 2.92640 R35 2.07337 0.00005 -0.00042 0.00030 -0.00012 2.07325 R36 2.05991 0.00016 0.00007 0.00033 0.00040 2.06031 R37 2.74936 -0.00004 0.00062 -0.00022 0.00040 2.74976 R38 2.55009 -0.00004 -0.00022 0.00010 -0.00011 2.54998 R39 2.04953 -0.00003 0.00014 -0.00013 0.00001 2.04954 R40 2.04403 -0.00003 0.00011 -0.00012 -0.00001 2.04402 A1 1.83152 -0.00001 -0.00324 0.00140 -0.00184 1.82969 A2 1.82083 -0.00105 -0.00267 -0.00238 -0.00504 1.81579 A3 1.88703 0.00071 0.00309 -0.00014 0.00294 1.88997 A4 1.77025 0.00060 0.00259 -0.00044 0.00215 1.77240 A5 2.05431 -0.00042 -0.00059 -0.00024 -0.00083 2.05348 A6 2.07330 0.00004 -0.00002 0.00158 0.00156 2.07486 A7 1.81370 0.00078 0.00223 0.00050 0.00274 1.81644 A8 1.81894 -0.00009 -0.00004 -0.00001 -0.00004 1.81890 A9 1.90675 -0.00074 -0.00190 -0.00003 -0.00193 1.90482 A10 1.77279 -0.00012 -0.00017 0.00112 0.00096 1.77375 A11 2.08698 0.00012 0.00145 -0.00173 -0.00029 2.08669 A12 2.03498 0.00013 -0.00130 0.00037 -0.00093 2.03405 A13 1.98494 0.00060 0.00221 -0.00025 0.00197 1.98691 A14 2.11352 -0.00006 -0.00226 0.00017 -0.00209 2.11144 A15 1.90390 -0.00028 0.00018 -0.00304 -0.00286 1.90103 A16 1.88964 0.00038 0.00290 0.00200 0.00490 1.89454 A17 1.93256 -0.00011 0.00028 -0.00089 -0.00060 1.93195 A18 1.84183 0.00005 -0.00088 0.00084 -0.00004 1.84179 A19 1.89426 -0.00013 0.00007 -0.00077 -0.00071 1.89356 A20 1.94541 0.00003 -0.00132 0.00021 -0.00126 1.94415 A21 2.08042 0.00045 -0.00021 0.00062 0.00040 2.08082 A22 2.09118 -0.00036 -0.00044 -0.00038 -0.00082 2.09036 A23 2.10670 -0.00009 0.00046 -0.00030 0.00016 2.10686 A24 2.24668 0.00004 -0.00004 0.00012 0.00007 2.24675 A25 2.00953 -0.00004 -0.00029 -0.00010 -0.00038 2.00915 A26 2.02688 0.00001 0.00036 -0.00000 0.00035 2.02723 A27 1.94804 -0.00014 0.00010 -0.00118 -0.00108 1.94696 A28 1.91008 0.00004 -0.00077 0.00125 0.00048 1.91056 A29 1.84033 0.00004 0.00007 0.00006 0.00013 1.84046 A30 1.92346 -0.00003 -0.00006 -0.00008 -0.00014 1.92332 A31 1.91567 0.00009 0.00061 -0.00055 0.00006 1.91573 A32 1.92478 0.00000 0.00005 0.00052 0.00057 1.92535 A33 1.91402 0.00005 -0.00152 0.00022 -0.00128 1.91274 A34 1.88391 -0.00008 0.00037 -0.00047 -0.00014 1.88377 A35 1.91993 0.00001 0.00133 -0.00013 0.00122 1.92115 A36 2.02978 0.00016 0.00078 0.00013 0.00094 2.03073 A37 1.83840 -0.00010 0.00009 0.00036 0.00044 1.83884 A38 1.87592 -0.00005 -0.00096 -0.00012 -0.00107 1.87485 A39 1.91069 0.00008 -0.00098 0.00007 -0.00088 1.90981 A40 1.86358 -0.00006 -0.00075 -0.00067 -0.00150 1.86208 A41 1.91218 -0.00004 -0.00030 0.00118 0.00089 1.91308 A42 1.95405 0.00011 0.00075 0.00068 0.00148 1.95553 A43 1.92548 -0.00008 0.00092 -0.00091 -0.00001 1.92547 A44 1.89659 -0.00000 0.00030 -0.00030 -0.00000 1.89659 A45 1.87254 -0.00007 -0.00022 -0.00071 -0.00093 1.87161 A46 1.91916 -0.00007 -0.00070 0.00006 -0.00064 1.91852 A47 1.93763 0.00011 0.00027 0.00105 0.00131 1.93895 A48 1.81274 0.00010 -0.00016 0.00018 -0.00002 1.81272 A49 1.95123 -0.00003 0.00054 -0.00019 0.00037 1.95160 A50 1.96474 -0.00005 0.00022 -0.00047 -0.00024 1.96451 A51 1.90125 -0.00000 0.00039 -0.00018 0.00024 1.90149 A52 1.95304 -0.00013 0.00003 -0.00125 -0.00121 1.95183 A53 1.94617 0.00001 0.00011 0.00024 0.00033 1.94650 A54 1.79883 0.00001 -0.00049 -0.00027 -0.00083 1.79799 A55 1.93874 0.00003 0.00007 0.00018 0.00026 1.93901 A56 1.92077 0.00008 -0.00014 0.00122 0.00111 1.92188 A57 2.14731 0.00005 0.00048 -0.00006 0.00041 2.14772 A58 2.13952 -0.00007 -0.00023 -0.00004 -0.00027 2.13925 A59 1.99625 0.00002 -0.00023 0.00010 -0.00012 1.99612 A60 2.10110 0.00002 0.00029 0.00001 0.00030 2.10140 A61 2.21910 -0.00004 -0.00027 -0.00000 -0.00027 2.21883 A62 1.96298 0.00001 -0.00002 -0.00000 -0.00003 1.96295 A63 2.15780 0.00004 -0.00009 0.00008 -0.00001 2.15780 A64 1.99839 0.00001 -0.00005 0.00016 0.00010 1.99849 A65 2.12697 -0.00005 0.00014 -0.00024 -0.00010 2.12688 A66 2.09536 -0.00002 -0.00009 0.00000 -0.00009 2.09527 A67 2.06644 0.00002 -0.00011 0.00007 -0.00004 2.06639 A68 2.12135 -0.00000 0.00021 -0.00007 0.00014 2.12149 D1 -3.12004 -0.00005 0.00467 0.00011 0.00477 -3.11528 D2 -1.26568 0.00023 0.00545 -0.00074 0.00471 -1.26097 D3 0.95687 0.00005 0.00556 -0.00037 0.00519 0.96206 D4 -1.60526 -0.00057 -0.01026 -0.00387 -0.01414 -1.61940 D5 2.78646 0.00036 -0.00733 -0.00157 -0.00890 2.77756 D6 0.49334 0.00008 -0.00914 -0.00314 -0.01228 0.48107 D7 0.79953 0.00010 -0.00879 0.00776 -0.00103 0.79850 D8 2.69929 -0.00002 -0.01218 0.00839 -0.00380 2.69549 D9 -1.30249 -0.00002 -0.01067 0.00884 -0.00184 -1.30433 D10 -1.25838 -0.00018 -0.00391 0.00146 -0.00244 -1.26083 D11 -3.10882 -0.00028 -0.00446 0.00008 -0.00439 -3.11321 D12 0.98771 0.00003 -0.00185 -0.00033 -0.00218 0.98554 D13 0.79773 -0.00015 -0.00733 0.00047 -0.00686 0.79087 D14 2.68270 -0.00005 -0.00674 0.00097 -0.00578 2.67692 D15 -1.33303 0.00010 -0.00760 0.00121 -0.00639 -1.33942 D16 -1.73222 0.00032 -0.00144 -0.01362 -0.01507 -1.74729 D17 2.67006 -0.00045 -0.00378 -0.01453 -0.01831 2.65175 D18 0.37049 -0.00060 -0.00464 -0.01345 -0.01808 0.35241 D19 1.64724 0.00003 0.00776 0.00383 0.01159 1.65883 D20 -0.48667 0.00014 0.00830 0.00385 0.01215 -0.47452 D21 -2.55682 0.00009 0.00859 0.00257 0.01116 -2.54565 D22 -2.36227 0.00002 -0.00417 -0.00228 -0.00642 -2.36869 D23 -0.40168 0.00007 -0.00481 -0.00241 -0.00724 -0.40892 D24 1.78419 0.00003 -0.00486 -0.00222 -0.00707 1.77711 D25 -2.62102 -0.00010 0.00143 -0.00061 0.00078 -2.62024 D26 1.68477 -0.00004 0.00177 0.00050 0.00231 1.68707 D27 -0.47514 -0.00006 0.00185 -0.00035 0.00150 -0.47364 D28 -2.26484 -0.00017 -0.00672 -0.00239 -0.00910 -2.27394 D29 -0.03770 0.00001 -0.00651 -0.00240 -0.00889 -0.04658 D30 2.00424 -0.00009 -0.00672 -0.00287 -0.00958 1.99466 D31 2.43412 0.00012 0.00797 0.00344 0.01140 2.44551 D32 0.31546 -0.00002 0.00807 0.00299 0.01102 0.32648 D33 -1.73543 0.00004 0.00829 0.00310 0.01139 -1.72404 D34 1.14799 0.00001 0.00026 -0.00004 0.00020 1.14818 D35 -0.99500 -0.00004 0.00041 0.00031 0.00074 -0.99426 D36 -3.06982 -0.00001 0.00110 0.00012 0.00122 -3.06859 D37 -1.88836 0.00003 0.00244 0.00059 0.00300 -1.88536 D38 2.25184 -0.00001 0.00259 0.00094 0.00354 2.25538 D39 0.17702 0.00002 0.00328 0.00075 0.00403 0.18105 D40 0.08530 -0.00002 0.00073 0.00073 0.00146 0.08676 D41 -3.07169 0.00005 0.00198 0.00087 0.00285 -3.06883 D42 3.12070 -0.00006 -0.00152 0.00009 -0.00144 3.11926 D43 -0.03629 0.00001 -0.00027 0.00023 -0.00004 -0.03634 D44 3.07282 0.00001 -0.00134 -0.00036 -0.00171 3.07111 D45 -0.07468 0.00000 -0.00201 -0.00023 -0.00224 -0.07692 D46 0.03808 0.00001 0.00091 0.00022 0.00113 0.03921 D47 -3.10942 -0.00000 0.00024 0.00036 0.00060 -3.10882 D48 -3.13705 0.00003 -0.00053 -0.00100 -0.00153 -3.13857 D49 0.01987 -0.00005 -0.00178 -0.00114 -0.00292 0.01695 D50 -0.01102 0.00006 0.00154 0.00075 0.00229 -0.00873 D51 -3.13729 -0.00001 0.00029 0.00061 0.00089 -3.13640 D52 3.13865 0.00001 0.00186 0.00068 0.00254 3.14119 D53 -0.00204 0.00006 0.00288 0.00143 0.00431 0.00227 D54 0.01275 -0.00002 -0.00022 -0.00108 -0.00130 0.01145 D55 -3.12793 0.00002 0.00080 -0.00033 0.00046 -3.12747 D56 1.15988 -0.00001 -0.00125 0.00119 -0.00003 1.15985 D57 -3.06021 0.00004 -0.00234 0.00082 -0.00155 -3.06176 D58 -0.94569 0.00005 -0.00082 0.00026 -0.00056 -0.94625 D59 -2.99711 -0.00008 -0.00220 0.00192 -0.00025 -2.99735 D60 -0.93401 -0.00003 -0.00329 0.00155 -0.00177 -0.93578 D61 1.18051 -0.00002 -0.00177 0.00099 -0.00078 1.17973 D62 -0.87396 -0.00003 -0.00178 0.00216 0.00042 -0.87354 D63 1.18914 0.00001 -0.00287 0.00180 -0.00110 1.18803 D64 -2.97953 0.00002 -0.00136 0.00124 -0.00012 -2.97965 D65 1.78227 -0.00009 0.00125 0.00060 0.00185 1.78412 D66 -0.24975 -0.00003 0.00222 0.00076 0.00298 -0.24676 D67 -2.37265 -0.00002 0.00177 0.00131 0.00308 -2.36957 D68 -2.34228 0.00003 0.00010 0.00061 0.00071 -2.34157 D69 1.90888 0.00009 0.00107 0.00077 0.00184 1.91073 D70 -0.21402 0.00009 0.00062 0.00132 0.00194 -0.21207 D71 -0.28799 -0.00003 -0.00000 0.00107 0.00107 -0.28692 D72 -2.32001 0.00003 0.00097 0.00122 0.00221 -2.31780 D73 1.84028 0.00003 0.00052 0.00178 0.00230 1.84258 D74 -2.52902 0.00016 -0.00625 -0.00058 -0.00683 -2.53585 D75 -0.45252 0.00001 -0.00629 -0.00225 -0.00854 -0.46106 D76 1.60383 0.00013 -0.00670 -0.00088 -0.00758 1.59624 D77 1.66324 0.00003 -0.00501 -0.00063 -0.00565 1.65760 D78 -2.54344 -0.00011 -0.00506 -0.00230 -0.00736 -2.55080 D79 -0.48709 0.00000 -0.00546 -0.00093 -0.00640 -0.49349 D80 -0.46789 0.00007 -0.00686 0.00028 -0.00659 -0.47448 D81 1.60862 -0.00008 -0.00691 -0.00138 -0.00830 1.60031 D82 -2.61822 0.00004 -0.00731 -0.00002 -0.00735 -2.62557 D83 0.45679 0.00003 0.00328 0.00077 0.00404 0.46084 D84 -1.58335 0.00009 0.00308 0.00171 0.00479 -1.57856 D85 2.63091 0.00002 0.00333 0.00108 0.00442 2.63533 D86 2.45585 -0.00003 0.00263 0.00006 0.00268 2.45853 D87 0.41571 0.00003 0.00244 0.00101 0.00343 0.41914 D88 -1.65322 -0.00004 0.00268 0.00038 0.00306 -1.65017 D89 -1.71347 -0.00002 0.00330 -0.00030 0.00299 -1.71048 D90 2.52958 0.00004 0.00310 0.00064 0.00374 2.53331 D91 0.46064 -0.00004 0.00335 0.00001 0.00337 0.46401 D92 -3.14042 0.00002 -0.00091 -0.00002 -0.00093 -3.14135 D93 -0.00802 0.00002 0.00038 -0.00013 0.00025 -0.00777 D94 0.00019 -0.00004 -0.00201 -0.00083 -0.00284 -0.00265 D95 3.13258 -0.00003 -0.00072 -0.00094 -0.00166 3.13092 D96 -0.01827 0.00001 0.00037 0.00012 0.00048 -0.01779 D97 3.13281 -0.00000 -0.00096 0.00023 -0.00073 3.13208 D98 3.12965 0.00002 0.00108 -0.00003 0.00104 3.13070 D99 -0.00245 0.00001 -0.00025 0.00008 -0.00017 -0.00262 Item Value Threshold Converged? Maximum Force 0.001548 0.002500 YES RMS Force 0.000250 0.001667 YES Maximum Displacement 0.060762 0.010000 NO RMS Displacement 0.011343 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.766342 0.000000 3 O 1.654427 1.647025 0.000000 4 O 1.582194 4.079485 2.565293 0.000000 5 O 1.588666 3.247879 2.556558 2.456388 0.000000 6 O 3.246670 1.587973 2.550764 4.592124 4.125765 7 O 4.084831 1.594663 2.558430 5.112483 4.601337 8 O 6.338217 7.098684 5.876850 5.520414 7.677459 9 O 5.021573 6.131419 5.018445 4.470624 6.552997 10 O 4.201364 5.772692 4.173714 2.928061 5.170538 11 O 1.490400 3.099337 2.550655 2.629393 2.651855 12 O 3.126698 1.488094 2.556207 4.536542 2.849948 13 O 6.087072 8.267048 6.669802 4.608564 6.992223 14 O 9.566644 11.602660 9.966829 7.997641 9.954438 15 N 6.454157 8.115641 6.519068 5.019002 7.280963 16 N 7.669192 9.784116 8.139430 6.098551 8.278907 17 C 2.642624 4.951042 3.447932 1.453544 3.822987 18 C 5.558188 6.940715 5.409748 4.311666 6.581642 19 C 3.485431 5.117425 3.600081 2.456322 4.774076 20 C 5.892566 7.194703 5.781163 4.813555 7.164375 21 C 4.787763 6.330153 4.945382 3.822684 6.166801 22 C 6.590022 8.618554 6.988084 5.061112 7.378619 23 C 8.568422 10.518931 8.885266 7.011494 9.059915 24 C 7.390085 8.865866 7.303306 5.983913 8.057260 25 C 8.367895 10.001889 8.415329 6.891489 8.892005 26 H 2.125887 2.759474 2.587333 3.293593 0.988481 27 H 2.749279 2.121332 2.574757 4.092608 3.769634 28 H 4.560694 2.140956 3.061710 5.547020 4.785244 29 H 6.132210 6.775736 5.677598 5.496332 7.575704 30 H 5.718821 6.929700 5.865496 5.157260 7.247761 31 H 7.993975 10.279741 8.639741 6.423439 8.566373 32 H 2.710138 4.936508 3.656491 2.090401 4.044289 33 H 3.442874 5.932210 4.401343 2.036684 4.338519 34 H 6.028445 7.025675 5.589341 4.924714 7.005799 35 H 3.238184 4.301593 2.913069 2.678825 4.626618 36 H 6.808933 8.250888 6.822788 5.644669 8.058379 37 H 5.113260 6.996298 5.581213 4.024676 6.411558 38 H 7.470324 8.621745 7.142394 6.195793 8.148479 39 H 9.177372 10.670669 9.124017 7.741991 9.617701 6 7 8 9 10 6 O 0.000000 7 O 2.466870 0.000000 8 O 7.070755 6.974714 0.000000 9 O 5.672719 6.490022 2.632326 0.000000 10 O 6.247360 6.109071 3.187897 3.544770 0.000000 11 O 2.820145 4.520881 6.683493 4.842980 5.061725 12 O 2.658482 2.622627 8.377466 7.375507 6.645778 13 O 8.456768 8.869682 4.363753 4.275788 3.006382 14 O 12.226425 11.981218 7.491761 8.530444 6.095163 15 N 8.578769 8.344305 3.591302 4.782374 2.358153 16 N 10.236890 10.255621 5.649444 6.328027 4.191836 17 C 5.101903 5.855949 4.580312 3.277510 2.406221 18 C 7.313889 7.082101 2.383951 3.618396 1.414059 19 C 5.276039 5.625064 3.114001 2.415036 1.430379 20 C 7.232205 7.351683 1.414404 2.466008 2.394278 21 C 6.195227 6.761673 2.427220 1.427786 2.382698 22 C 8.983281 9.072772 4.404936 4.970699 2.973364 23 C 11.114769 10.855080 6.304391 7.397632 4.928491 24 C 9.490928 8.940989 4.407137 6.012946 3.337046 25 C 10.679172 10.141173 5.670671 7.177504 4.486612 26 H 3.775631 4.114655 8.195833 7.101634 5.864406 27 H 0.989355 3.299325 6.945835 5.260907 5.980540 28 H 3.292799 0.972177 7.588594 7.298509 6.535471 29 H 6.546431 6.691036 0.977079 1.973025 3.607479 30 H 6.337378 7.350537 3.179174 0.969225 4.300843 31 H 10.668289 10.872523 6.350576 6.717818 4.862790 32 H 4.760792 5.959148 4.937297 3.050143 3.351681 33 H 6.145702 6.862647 4.973888 3.854760 2.582950 34 H 7.493832 6.925027 2.337086 4.185167 2.063657 35 H 4.427070 4.652412 3.109511 2.438555 2.075360 36 H 8.233748 8.442339 2.078733 3.067451 3.242691 37 H 6.822752 7.598847 3.314217 2.090369 2.909788 38 H 9.304157 8.510929 4.212483 6.130857 3.466792 39 H 11.435169 10.708270 6.418820 8.117547 5.347325 11 12 13 14 15 11 O 0.000000 12 O 3.569339 0.000000 13 O 6.563574 9.037629 0.000000 14 O 10.468125 12.140079 4.569590 0.000000 15 N 7.268870 8.954548 2.307190 4.061399 0.000000 16 N 8.421592 10.431275 2.283945 2.287144 2.334227 17 C 3.084149 5.673825 3.518598 7.478881 4.302852 18 C 6.298211 7.922656 2.798668 5.530584 1.471642 19 C 3.996095 6.111897 3.316934 7.188750 3.461969 20 C 6.284037 8.335339 2.952428 6.416751 2.563599 21 C 4.951704 7.432856 2.929916 7.148952 3.453039 22 C 7.275968 9.371423 1.224177 3.591164 1.398762 23 C 9.465364 11.130341 3.619880 1.218321 2.846220 24 C 8.352836 9.646330 3.548953 3.576605 1.383079 25 C 9.362393 10.678031 4.070447 2.396213 2.408556 26 H 2.974335 2.000496 7.883174 10.818687 8.045386 27 H 1.964970 2.991849 7.922234 11.843440 8.290430 28 H 5.179691 2.665174 9.379695 12.205339 8.711476 29 H 6.275309 8.117623 4.766057 8.285987 4.370204 30 H 5.373555 8.149620 4.427141 8.768164 5.243341 31 H 8.650477 10.872223 2.470805 2.482513 3.240652 32 H 2.575203 5.699150 4.108297 8.342374 5.174780 33 H 3.919866 6.524166 2.794641 6.675982 3.952258 34 H 6.853197 8.049424 3.844739 5.919940 2.053208 35 H 3.711061 5.450661 4.386499 8.109016 4.242109 36 H 7.134539 9.372286 2.753350 6.017556 2.634855 37 H 5.182019 7.986230 2.318633 6.815226 3.574970 38 H 8.483110 9.450524 4.385029 4.508774 2.081722 39 H 10.244339 11.313268 5.152045 2.704981 3.389479 16 17 18 19 20 16 N 0.000000 17 C 5.366791 0.000000 18 C 3.695799 3.560320 0.000000 19 C 5.084902 1.516849 2.349681 0.000000 20 C 4.407400 3.716450 1.545175 2.416346 0.000000 21 C 4.940986 2.533747 2.435605 1.538583 1.548586 22 C 1.378656 4.194036 2.476319 3.761256 3.103613 23 C 1.414926 6.451686 4.315158 6.044908 5.242995 24 C 2.675232 5.486783 2.469778 4.624402 3.681090 25 C 2.386021 6.434742 3.734103 5.765328 4.854797 26 H 9.168855 4.632259 7.257377 5.445317 7.820979 27 H 9.793938 4.509511 7.087672 4.893066 6.944225 28 H 10.605825 6.436209 7.522125 6.226283 7.950606 29 H 6.326803 4.505585 3.099436 3.128267 1.922265 30 H 6.544622 3.857933 4.246109 3.205719 2.925603 31 H 1.014313 5.646359 4.494912 5.581717 5.032979 32 H 6.158338 1.094083 4.361842 2.154958 4.171200 33 H 4.574926 1.091023 3.586057 2.147168 3.862524 34 H 4.386350 4.374413 1.094108 3.049223 2.144042 35 H 6.075424 2.159752 2.928879 1.098398 2.909455 36 H 4.055043 4.443795 2.202580 3.336222 1.097117 37 H 4.539290 2.596918 2.967040 2.182550 2.179022 38 H 3.757051 5.812440 2.581465 4.776393 3.824386 39 H 3.377045 7.390572 4.594791 6.683038 5.751499 21 22 23 24 25 21 C 0.000000 22 C 3.574167 0.000000 23 C 6.018042 2.518647 0.000000 24 C 4.748525 2.417777 2.429958 0.000000 25 C 5.856989 2.846346 1.455111 1.349391 0.000000 26 H 6.846570 8.241649 9.905399 8.772357 9.650194 27 H 5.757306 8.550364 10.758475 9.297320 10.445195 28 H 7.452678 9.489664 11.108499 9.188020 10.341005 29 H 2.312308 5.023652 7.104037 5.302063 6.560850 30 H 1.963630 5.244834 7.687831 6.514802 7.599341 31 H 5.362216 2.028944 2.072667 3.689442 3.306443 32 H 2.731648 4.968805 7.334572 6.429306 7.387210 33 H 2.839305 3.536937 5.730811 5.149729 5.921556 34 H 3.243052 3.338689 4.712366 2.460858 3.810096 35 H 2.157662 4.751102 6.938117 5.264767 6.494167 36 H 2.214792 2.897541 4.916994 3.710946 4.697032 37 H 1.090271 3.260958 5.773515 4.950076 5.880003 38 H 5.002526 3.358771 3.432300 1.084570 2.131247 39 H 6.832802 3.927935 2.187302 2.125639 1.081648 26 27 28 29 30 26 H 0.000000 27 H 3.593934 0.000000 28 H 4.201748 4.102890 0.000000 29 H 8.051112 6.400429 7.397230 0.000000 30 H 7.826522 5.850355 8.187216 2.503849 0.000000 31 H 9.497857 10.146892 11.250943 6.942661 6.826287 32 H 4.782972 4.029738 6.645724 4.652546 3.475650 33 H 5.247292 5.515921 7.384705 5.031178 4.280891 34 H 7.580867 7.409493 7.293108 3.185237 4.884046 35 H 5.127250 4.187246 5.305534 2.955770 3.371521 36 H 8.767370 7.891458 9.047325 2.572364 3.210002 37 H 7.183065 6.258874 8.287300 3.239286 2.184866 38 H 8.770228 9.222561 8.708303 5.147026 6.726519 39 H 10.332118 11.262573 10.833170 7.348694 8.570413 31 32 33 34 35 31 H 0.000000 32 H 6.339088 0.000000 33 H 4.733206 1.793366 0.000000 34 H 5.284639 5.180542 4.536031 0.000000 35 H 6.631794 2.547438 3.056631 3.300354 0.000000 36 H 4.600480 4.838394 4.379010 2.810464 3.951073 37 H 4.771369 2.685872 2.535165 3.943505 3.028048 38 H 4.770753 6.759340 5.662753 2.097886 5.207740 39 H 4.220064 8.371995 6.915325 4.470518 7.332677 36 37 38 39 36 H 0.000000 37 H 2.390769 0.000000 38 H 4.029145 5.416380 0.000000 39 H 5.612398 6.920534 2.487901 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.701704 -1.082637 -0.816183 2 15 0 -4.647562 -0.114421 0.895202 3 8 0 -3.039545 -0.350899 0.628654 4 8 0 -1.127343 -1.239014 -0.832669 5 8 0 -3.168556 -2.586401 -0.604990 6 8 0 -5.036102 1.058049 -0.102799 7 8 0 -4.705595 0.630266 2.304110 8 8 0 1.618854 3.220702 0.912125 9 8 0 0.157097 3.020947 -1.267899 10 8 0 1.107737 0.100815 0.502554 11 8 0 -3.328641 -0.280373 -1.904583 12 8 0 -5.354510 -1.420678 0.803874 13 8 0 3.220547 0.060837 -1.635849 14 8 0 6.745696 -2.195256 0.198415 15 7 0 3.460341 0.148018 0.657189 16 7 0 4.965942 -1.048059 -0.666133 17 6 0 -0.280883 -0.222829 -1.435716 18 6 0 2.216232 0.914163 0.833104 19 6 0 0.223352 0.767095 -0.402938 20 6 0 2.099743 2.227477 0.027372 21 6 0 1.027421 1.911406 -1.044236 22 6 0 3.834241 -0.261671 -0.626901 23 6 0 5.768534 -1.498607 0.408515 24 6 0 4.174031 -0.266894 1.766875 25 6 0 5.279047 -1.038401 1.699236 26 1 0 -4.059346 -2.588305 -0.176523 27 1 0 -4.633846 0.865828 -0.986013 28 1 0 -4.924807 0.004189 3.014815 29 1 0 0.929905 3.702833 0.414548 30 1 0 0.476524 3.511375 -2.040457 31 1 0 5.250062 -1.347734 -1.592578 32 1 0 -0.839237 0.299327 -2.218411 33 1 0 0.560956 -0.765234 -1.868652 34 1 0 2.185636 1.177328 1.894650 35 1 0 -0.618769 1.198695 0.154767 36 1 0 3.060451 2.522415 -0.412762 37 1 0 1.505456 1.585310 -1.968268 38 1 0 3.777916 0.084090 2.713551 39 1 0 5.816673 -1.336358 2.589259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3770210 0.0844280 0.0797606 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2828.2554262461 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45974389 A.U. after 11 cycles Convg = 0.6506D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000646105 RMS 0.000098329 Step number 61 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 6.09D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00157 0.00339 0.00353 0.00456 0.00565 Eigenvalues --- 0.00617 0.00733 0.01112 0.01179 0.01413 Eigenvalues --- 0.01746 0.02016 0.02459 0.02510 0.02607 Eigenvalues --- 0.02671 0.02680 0.02827 0.02891 0.02995 Eigenvalues --- 0.03476 0.03660 0.04254 0.04613 0.05288 Eigenvalues --- 0.05425 0.05490 0.05738 0.05800 0.06077 Eigenvalues --- 0.06492 0.06666 0.07167 0.07706 0.08034 Eigenvalues --- 0.08757 0.11053 0.12167 0.14110 0.14165 Eigenvalues --- 0.14399 0.14823 0.15243 0.15691 0.15799 Eigenvalues --- 0.15950 0.15997 0.16037 0.16232 0.16542 Eigenvalues --- 0.16581 0.16762 0.17637 0.17950 0.18971 Eigenvalues --- 0.18995 0.20130 0.21560 0.21935 0.22427 Eigenvalues --- 0.22912 0.23061 0.23643 0.23963 0.24439 Eigenvalues --- 0.24737 0.25078 0.25675 0.26873 0.28181 Eigenvalues --- 0.28779 0.30702 0.33478 0.33639 0.34162 Eigenvalues --- 0.34266 0.34357 0.34614 0.35054 0.36853 Eigenvalues --- 0.37808 0.38971 0.39739 0.42792 0.44373 Eigenvalues --- 0.48542 0.48666 0.49313 0.50296 0.51230 Eigenvalues --- 0.51823 0.52465 0.52804 0.54986 0.57489 Eigenvalues --- 0.61033 0.61288 0.62654 0.66506 0.72029 Eigenvalues --- 0.76600 0.77391 0.79807 0.80821 0.93833 Eigenvalues --- 0.94600 0.95270 0.98216 0.99916 1.01843 Eigenvalues --- 1.092581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.28506 -0.30889 0.01719 -0.00743 0.03507 DIIS coeff's: 0.02604 -0.06753 -0.00108 0.02495 -0.02614 DIIS coeff's: 0.02276 Cosine: 0.847 > 0.500 Length: 1.315 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00761475 RMS(Int)= 0.00002392 Iteration 2 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12641 0.00027 0.00022 0.00087 0.00108 3.12750 R2 2.98991 -0.00065 0.00059 -0.00044 0.00015 2.99006 R3 3.00214 0.00041 0.00068 0.00027 0.00095 3.00309 R4 2.81645 -0.00001 0.00013 -0.00006 0.00007 2.81651 R5 3.11243 0.00013 0.00055 -0.00008 0.00047 3.11290 R6 3.00083 -0.00019 -0.00060 -0.00011 -0.00071 3.00012 R7 3.01348 0.00013 -0.00049 0.00003 -0.00046 3.01301 R8 2.81209 0.00009 0.00024 0.00015 0.00039 2.81248 R9 2.74680 -0.00018 0.00010 -0.00018 -0.00008 2.74672 R10 1.86796 -0.00011 0.00024 -0.00005 0.00019 1.86815 R11 1.86961 0.00047 0.00016 0.00037 0.00053 1.87014 R12 1.83715 -0.00001 -0.00009 -0.00003 -0.00012 1.83703 R13 2.67284 -0.00016 0.00017 -0.00025 -0.00008 2.67276 R14 1.84641 0.00003 0.00012 -0.00001 0.00011 1.84652 R15 2.69812 -0.00001 -0.00003 0.00006 0.00003 2.69816 R16 1.83157 0.00007 0.00007 0.00006 0.00013 1.83170 R17 2.67218 0.00004 0.00021 0.00023 0.00045 2.67263 R18 2.70302 -0.00018 -0.00003 -0.00051 -0.00054 2.70249 R19 2.31336 -0.00003 0.00005 -0.00007 -0.00002 2.31333 R20 2.30229 0.00006 0.00003 0.00005 0.00008 2.30237 R21 2.78100 -0.00011 -0.00010 -0.00045 -0.00055 2.78045 R22 2.64328 0.00006 -0.00013 0.00017 0.00004 2.64331 R23 2.61364 0.00013 0.00009 0.00019 0.00029 2.61393 R24 2.60528 -0.00011 0.00009 -0.00013 -0.00004 2.60524 R25 2.67382 -0.00011 -0.00008 -0.00017 -0.00025 2.67357 R26 1.91677 -0.00003 -0.00002 -0.00004 -0.00006 1.91671 R27 2.86643 0.00011 0.00000 0.00021 0.00021 2.86664 R28 2.06752 -0.00002 0.00003 -0.00012 -0.00010 2.06742 R29 2.06173 -0.00001 -0.00005 0.00004 -0.00000 2.06173 R30 2.91996 0.00001 -0.00032 0.00025 -0.00008 2.91988 R31 2.06756 -0.00004 0.00001 -0.00009 -0.00008 2.06749 R32 2.90750 0.00010 -0.00008 0.00027 0.00019 2.90769 R33 2.07567 0.00004 0.00001 0.00018 0.00019 2.07586 R34 2.92640 0.00010 -0.00028 0.00024 -0.00004 2.92636 R35 2.07325 0.00008 -0.00001 0.00013 0.00013 2.07338 R36 2.06031 0.00004 0.00009 0.00007 0.00016 2.06047 R37 2.74976 -0.00011 0.00004 -0.00017 -0.00012 2.74964 R38 2.54998 -0.00002 -0.00000 -0.00005 -0.00006 2.54992 R39 2.04954 -0.00004 -0.00002 -0.00008 -0.00010 2.04945 R40 2.04402 -0.00003 -0.00002 -0.00005 -0.00006 2.04395 A1 1.82969 0.00013 0.00057 0.00000 0.00057 1.83026 A2 1.81579 -0.00008 -0.00085 -0.00027 -0.00112 1.81467 A3 1.88997 -0.00018 -0.00032 0.00020 -0.00012 1.88985 A4 1.77240 0.00007 0.00059 0.00007 0.00065 1.77305 A5 2.05348 -0.00006 -0.00003 -0.00040 -0.00042 2.05306 A6 2.07486 0.00012 0.00003 0.00036 0.00039 2.07525 A7 1.81644 -0.00005 0.00011 0.00018 0.00029 1.81673 A8 1.81890 0.00005 0.00022 0.00023 0.00045 1.81935 A9 1.90482 -0.00003 -0.00117 -0.00017 -0.00134 1.90349 A10 1.77375 0.00013 -0.00016 0.00054 0.00038 1.77413 A11 2.08669 -0.00012 0.00080 -0.00053 0.00027 2.08696 A12 2.03405 0.00004 0.00019 -0.00011 0.00008 2.03412 A13 1.98691 -0.00042 -0.00163 -0.00089 -0.00251 1.98440 A14 2.11144 0.00009 -0.00045 0.00042 -0.00003 2.11141 A15 1.90103 0.00000 -0.00160 0.00038 -0.00121 1.89982 A16 1.89454 -0.00006 -0.00007 -0.00125 -0.00132 1.89322 A17 1.93195 -0.00004 -0.00035 -0.00028 -0.00063 1.93132 A18 1.84179 -0.00002 -0.00004 -0.00029 -0.00032 1.84147 A19 1.89356 0.00002 -0.00016 0.00030 0.00014 1.89370 A20 1.94415 0.00011 -0.00033 -0.00004 -0.00031 1.94383 A21 2.08082 0.00017 0.00017 0.00018 0.00035 2.08117 A22 2.09036 -0.00009 -0.00022 -0.00016 -0.00038 2.08998 A23 2.10686 -0.00008 -0.00001 -0.00012 -0.00013 2.10673 A24 2.24675 0.00003 0.00001 0.00002 0.00004 2.24679 A25 2.00915 -0.00001 -0.00008 -0.00002 -0.00010 2.00905 A26 2.02723 -0.00001 0.00007 0.00001 0.00008 2.02731 A27 1.94696 -0.00017 -0.00014 -0.00064 -0.00078 1.94618 A28 1.91056 0.00005 0.00008 -0.00008 -0.00000 1.91055 A29 1.84046 0.00008 0.00001 0.00036 0.00037 1.84083 A30 1.92332 0.00001 0.00003 -0.00022 -0.00019 1.92313 A31 1.91573 0.00006 -0.00009 0.00063 0.00053 1.91626 A32 1.92535 -0.00003 0.00011 -0.00002 0.00009 1.92544 A33 1.91274 0.00011 -0.00026 0.00020 -0.00007 1.91267 A34 1.88377 -0.00008 -0.00013 -0.00014 -0.00024 1.88352 A35 1.92115 -0.00003 0.00020 -0.00036 -0.00017 1.92098 A36 2.03073 0.00000 0.00023 0.00016 0.00038 2.03111 A37 1.83884 -0.00006 0.00018 -0.00017 0.00002 1.83885 A38 1.87485 0.00006 -0.00019 0.00027 0.00007 1.87492 A39 1.90981 0.00004 -0.00023 0.00034 0.00009 1.90990 A40 1.86208 -0.00000 -0.00033 -0.00009 -0.00039 1.86168 A41 1.91308 -0.00002 0.00028 -0.00010 0.00017 1.91325 A42 1.95553 0.00004 0.00030 0.00045 0.00073 1.95626 A43 1.92547 -0.00005 0.00004 -0.00056 -0.00052 1.92495 A44 1.89659 0.00000 -0.00005 -0.00002 -0.00007 1.89651 A45 1.87161 -0.00005 -0.00028 -0.00005 -0.00033 1.87128 A46 1.91852 0.00001 -0.00017 -0.00008 -0.00025 1.91827 A47 1.93895 0.00001 0.00039 -0.00007 0.00032 1.93926 A48 1.81272 0.00003 0.00002 -0.00001 0.00002 1.81274 A49 1.95160 0.00001 0.00012 0.00028 0.00040 1.95200 A50 1.96451 -0.00001 -0.00013 -0.00006 -0.00020 1.96431 A51 1.90149 -0.00001 0.00006 0.00029 0.00034 1.90184 A52 1.95183 0.00005 -0.00030 0.00052 0.00022 1.95205 A53 1.94650 -0.00004 0.00011 -0.00042 -0.00031 1.94620 A54 1.79799 -0.00005 -0.00030 -0.00032 -0.00059 1.79740 A55 1.93901 0.00002 0.00009 -0.00013 -0.00004 1.93897 A56 1.92188 0.00003 0.00030 0.00007 0.00036 1.92225 A57 2.14772 -0.00003 0.00009 -0.00014 -0.00005 2.14767 A58 2.13925 0.00000 -0.00010 0.00014 0.00004 2.13929 A59 1.99612 0.00002 0.00001 0.00000 0.00001 1.99613 A60 2.10140 -0.00002 0.00006 -0.00004 0.00001 2.10141 A61 2.21883 -0.00002 -0.00005 -0.00006 -0.00011 2.21872 A62 1.96295 0.00004 -0.00001 0.00010 0.00009 1.96305 A63 2.15780 -0.00001 -0.00000 -0.00001 -0.00001 2.15778 A64 1.99849 0.00002 0.00004 0.00003 0.00007 1.99856 A65 2.12688 -0.00001 -0.00004 -0.00002 -0.00006 2.12682 A66 2.09527 -0.00000 -0.00001 -0.00002 -0.00003 2.09524 A67 2.06639 0.00002 0.00000 0.00010 0.00010 2.06649 A68 2.12149 -0.00002 0.00001 -0.00008 -0.00007 2.12142 D1 -3.11528 -0.00012 -0.00426 0.00019 -0.00407 -3.11935 D2 -1.26097 -0.00002 -0.00373 0.00017 -0.00356 -1.26452 D3 0.96206 -0.00003 -0.00440 0.00056 -0.00384 0.95822 D4 -1.61940 0.00009 -0.00121 0.00143 0.00022 -1.61918 D5 2.77756 0.00011 -0.00066 0.00169 0.00103 2.77859 D6 0.48107 -0.00007 -0.00119 0.00144 0.00025 0.48131 D7 0.79850 -0.00016 0.00274 -0.00043 0.00231 0.80080 D8 2.69549 -0.00002 0.00329 -0.00049 0.00280 2.69829 D9 -1.30433 0.00006 0.00381 -0.00071 0.00310 -1.30123 D10 -1.26083 0.00022 0.00158 0.00089 0.00246 -1.25836 D11 -3.11321 0.00008 0.00163 0.00017 0.00180 -3.11141 D12 0.98554 0.00002 0.00192 0.00026 0.00218 0.98771 D13 0.79087 -0.00002 0.01354 0.00023 0.01376 0.80463 D14 2.67692 0.00006 0.01376 0.00070 0.01446 2.69138 D15 -1.33942 0.00014 0.01446 0.00065 0.01511 -1.32431 D16 -1.74729 -0.00019 -0.00440 -0.00864 -0.01304 -1.76033 D17 2.65175 -0.00020 -0.00454 -0.00908 -0.01362 2.63813 D18 0.35241 -0.00018 -0.00561 -0.00875 -0.01436 0.33806 D19 1.65883 0.00008 0.00343 0.00176 0.00519 1.66402 D20 -0.47452 0.00015 0.00343 0.00252 0.00595 -0.46857 D21 -2.54565 0.00012 0.00325 0.00239 0.00564 -2.54001 D22 -2.36869 0.00003 -0.00178 0.00042 -0.00137 -2.37006 D23 -0.40892 0.00005 -0.00198 0.00034 -0.00164 -0.41056 D24 1.77711 0.00005 -0.00199 0.00014 -0.00185 1.77527 D25 -2.62024 -0.00008 0.00029 -0.00170 -0.00141 -2.62165 D26 1.68707 -0.00004 0.00077 -0.00177 -0.00101 1.68606 D27 -0.47364 -0.00008 0.00052 -0.00194 -0.00142 -0.47506 D28 -2.27394 0.00001 -0.00148 -0.00210 -0.00358 -2.27752 D29 -0.04658 0.00003 -0.00145 -0.00185 -0.00331 -0.04990 D30 1.99466 0.00003 -0.00165 -0.00181 -0.00346 1.99119 D31 2.44551 0.00004 0.00215 0.00278 0.00494 2.45045 D32 0.32648 -0.00003 0.00212 0.00211 0.00425 0.33072 D33 -1.72404 -0.00002 0.00222 0.00224 0.00446 -1.71958 D34 1.14818 0.00001 -0.00015 0.00089 0.00074 1.14893 D35 -0.99426 0.00003 0.00007 0.00079 0.00085 -0.99341 D36 -3.06859 -0.00001 0.00005 0.00048 0.00052 -3.06807 D37 -1.88536 0.00001 0.00050 0.00191 0.00242 -1.88294 D38 2.25538 0.00003 0.00072 0.00181 0.00252 2.25790 D39 0.18105 0.00000 0.00070 0.00149 0.00219 0.18324 D40 0.08676 0.00001 0.00017 0.00096 0.00114 0.08790 D41 -3.06883 0.00001 0.00053 0.00086 0.00139 -3.06744 D42 3.11926 0.00000 -0.00050 -0.00007 -0.00057 3.11869 D43 -0.03634 0.00000 -0.00015 -0.00017 -0.00032 -0.03665 D44 3.07111 0.00001 -0.00033 -0.00048 -0.00081 3.07030 D45 -0.07692 0.00001 -0.00043 -0.00078 -0.00121 -0.07813 D46 0.03921 0.00000 0.00033 0.00053 0.00086 0.04006 D47 -3.10882 -0.00000 0.00022 0.00023 0.00046 -3.10837 D48 -3.13857 -0.00000 -0.00010 -0.00041 -0.00051 -3.13908 D49 0.01695 0.00000 -0.00045 -0.00030 -0.00076 0.01619 D50 -0.00873 0.00001 0.00056 0.00070 0.00126 -0.00747 D51 -3.13640 0.00002 0.00021 0.00080 0.00101 -3.13539 D52 3.14119 0.00002 0.00046 0.00101 0.00147 -3.14053 D53 0.00227 -0.00000 0.00080 0.00040 0.00120 0.00347 D54 0.01145 0.00001 -0.00021 -0.00010 -0.00031 0.01114 D55 -3.12747 -0.00002 0.00013 -0.00071 -0.00058 -3.12805 D56 1.15985 0.00001 0.00045 0.00097 0.00141 1.16126 D57 -3.06176 0.00005 0.00006 0.00135 0.00143 -3.06034 D58 -0.94625 0.00004 0.00022 0.00124 0.00146 -0.94479 D59 -2.99735 -0.00004 0.00048 0.00027 0.00075 -2.99661 D60 -0.93578 0.00000 0.00009 0.00066 0.00076 -0.93502 D61 1.17973 -0.00001 0.00026 0.00054 0.00080 1.18053 D62 -0.87354 -0.00002 0.00057 0.00052 0.00109 -0.87246 D63 1.18803 0.00002 0.00019 0.00091 0.00110 1.18914 D64 -2.97965 0.00001 0.00035 0.00079 0.00114 -2.97851 D65 1.78412 -0.00002 -0.00014 0.00071 0.00057 1.78470 D66 -0.24676 -0.00002 0.00016 0.00083 0.00099 -0.24578 D67 -2.36957 -0.00004 0.00023 0.00076 0.00100 -2.36857 D68 -2.34157 0.00006 -0.00042 0.00098 0.00056 -2.34101 D69 1.91073 0.00006 -0.00013 0.00110 0.00097 1.91170 D70 -0.21207 0.00004 -0.00005 0.00103 0.00098 -0.21109 D71 -0.28692 0.00003 -0.00020 0.00106 0.00087 -0.28605 D72 -2.31780 0.00003 0.00010 0.00118 0.00128 -2.31652 D73 1.84258 0.00001 0.00018 0.00111 0.00129 1.84387 D74 -2.53585 0.00001 -0.00143 -0.00200 -0.00343 -2.53929 D75 -0.46106 0.00004 -0.00190 -0.00143 -0.00333 -0.46440 D76 1.59624 0.00005 -0.00167 -0.00159 -0.00326 1.59299 D77 1.65760 -0.00006 -0.00110 -0.00261 -0.00371 1.65388 D78 -2.55080 -0.00003 -0.00157 -0.00204 -0.00361 -2.55441 D79 -0.49349 -0.00001 -0.00134 -0.00220 -0.00354 -0.49703 D80 -0.47448 -0.00001 -0.00131 -0.00218 -0.00348 -0.47796 D81 1.60031 0.00001 -0.00178 -0.00161 -0.00338 1.59693 D82 -2.62557 0.00003 -0.00154 -0.00177 -0.00331 -2.62887 D83 0.46084 0.00002 0.00121 0.00081 0.00202 0.46286 D84 -1.57856 0.00003 0.00144 0.00041 0.00185 -1.57671 D85 2.63533 0.00002 0.00135 0.00070 0.00205 2.63737 D86 2.45853 -0.00002 0.00082 0.00071 0.00154 2.46007 D87 0.41914 -0.00001 0.00106 0.00031 0.00137 0.42051 D88 -1.65017 -0.00002 0.00097 0.00060 0.00157 -1.64860 D89 -1.71048 0.00000 0.00092 0.00101 0.00193 -1.70855 D90 2.53331 0.00002 0.00115 0.00061 0.00176 2.53507 D91 0.46401 0.00001 0.00106 0.00090 0.00196 0.46597 D92 -3.14135 -0.00002 -0.00019 -0.00068 -0.00088 3.14096 D93 -0.00777 -0.00003 0.00002 -0.00085 -0.00083 -0.00860 D94 -0.00265 0.00001 -0.00056 -0.00002 -0.00058 -0.00323 D95 3.13092 0.00000 -0.00035 -0.00018 -0.00053 3.13039 D96 -0.01779 -0.00001 0.00007 -0.00042 -0.00035 -0.01814 D97 3.13208 -0.00000 -0.00015 -0.00026 -0.00041 3.13167 D98 3.13070 -0.00000 0.00018 -0.00010 0.00008 3.13077 D99 -0.00262 0.00000 -0.00005 0.00007 0.00002 -0.00260 Item Value Threshold Converged? Maximum Force 0.000646 0.002500 YES RMS Force 0.000098 0.001667 YES Maximum Displacement 0.050786 0.010000 NO RMS Displacement 0.007609 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.764768 0.000000 3 O 1.655002 1.647275 0.000000 4 O 1.582274 4.079358 2.566382 0.000000 5 O 1.589169 3.247297 2.556291 2.457491 0.000000 6 O 3.243065 1.587596 2.550958 4.588310 4.124088 7 O 4.084361 1.594417 2.558887 5.114551 4.601090 8 O 6.336393 7.097054 5.874507 5.516950 7.674232 9 O 5.021254 6.127326 5.016624 4.468935 6.552970 10 O 4.204846 5.782132 4.181966 2.928084 5.172171 11 O 1.490435 3.094675 2.551052 2.629154 2.652626 12 O 3.124010 1.488300 2.555369 4.535683 2.847714 13 O 6.098989 8.278234 6.682571 4.620760 7.005788 14 O 9.575556 11.615753 9.978646 8.006179 9.964475 15 N 6.459774 8.125130 6.527523 5.023454 7.286031 16 N 7.678796 9.796041 8.151281 6.108030 8.289786 17 C 2.642638 4.949545 3.448818 1.453501 3.824152 18 C 5.561103 6.947710 5.415432 4.312460 6.583168 19 C 3.487656 5.120551 3.603655 2.455731 4.775324 20 C 5.893968 7.196403 5.783048 4.813524 7.165167 21 C 4.789255 6.330011 4.946787 3.822742 6.168365 22 C 6.599464 8.629687 6.999530 5.070335 7.388940 23 C 8.576105 10.530825 8.895929 7.018692 9.068139 24 C 7.393237 8.874882 7.309942 5.985666 8.058962 25 C 8.372341 10.012202 8.423321 6.894922 8.895518 26 H 2.125561 2.758497 2.586615 3.294659 0.988580 27 H 2.746719 2.120265 2.579589 4.091712 3.764799 28 H 4.565078 2.140262 3.067841 5.557473 4.788856 29 H 6.130031 6.771972 5.673965 5.492643 7.572501 30 H 5.719449 6.924945 5.864021 5.156935 7.249241 31 H 8.005956 10.292770 8.653337 6.435616 8.580762 32 H 2.708703 4.929436 3.653400 2.090322 4.045639 33 H 3.441808 5.931068 4.402999 2.036924 4.338968 34 H 6.028786 7.031675 5.592545 4.922603 7.003884 35 H 3.240697 4.304987 2.915436 2.677018 4.627026 36 H 6.811293 8.252380 6.825219 5.646361 8.060848 37 H 5.115534 6.995946 5.583376 4.026265 6.414741 38 H 7.470618 8.629128 7.146330 6.194282 8.146256 39 H 9.180318 10.680535 9.130792 7.743843 9.619098 6 7 8 9 10 6 O 0.000000 7 O 2.466770 0.000000 8 O 7.069532 6.975112 0.000000 9 O 5.666973 6.486039 2.632855 0.000000 10 O 6.253833 6.123874 3.187870 3.545575 0.000000 11 O 2.812781 4.516951 6.684775 4.845073 5.065886 12 O 2.658539 2.622650 8.374828 7.371698 6.652831 13 O 8.461772 8.883883 4.363243 4.276931 3.007943 14 O 12.233286 12.000123 7.491760 8.531679 6.094416 15 N 8.584184 8.358967 3.590752 4.782959 2.358050 16 N 10.242668 10.272306 5.649504 6.329359 4.191530 17 C 5.096023 5.856854 4.579018 3.276443 2.406163 18 C 7.318405 7.093943 2.383596 3.619026 1.414298 19 C 5.277043 5.630754 3.112055 2.415427 1.430095 20 C 7.231873 7.356152 1.414363 2.466183 2.394220 21 C 6.192374 6.763306 2.426956 1.427802 2.382208 22 C 8.988786 9.088161 4.404624 4.971779 2.973875 23 C 11.121017 10.872744 6.304428 7.398749 4.927546 24 C 9.496576 8.956363 4.407257 6.013720 3.335725 25 C 10.685272 10.158035 5.670918 7.178481 4.485201 26 H 3.773971 4.113555 8.192499 7.100417 5.868015 27 H 0.989635 3.301717 6.956645 5.267976 5.993152 28 H 3.289547 0.972116 7.598010 7.301406 6.561707 29 H 6.543410 6.687963 0.977137 1.973519 3.608021 30 H 6.330097 7.345240 3.179849 0.969294 4.301083 31 H 10.674280 10.889704 6.350391 6.719152 4.862946 32 H 4.748724 5.953039 4.935036 3.047821 3.351382 33 H 6.138719 6.865285 4.975442 3.854409 2.583038 34 H 7.498808 6.936626 2.336532 4.185528 2.063713 35 H 4.431482 4.656831 3.104807 2.439947 2.075314 36 H 8.232127 8.446371 2.078972 3.066703 3.242650 37 H 6.818197 7.600323 3.314664 2.090237 2.907782 38 H 9.309591 8.525239 4.212760 6.131439 3.465176 39 H 11.441337 10.725297 6.419161 8.118438 5.345532 11 12 13 14 15 11 O 0.000000 12 O 3.563764 0.000000 13 O 6.573770 9.049101 0.000000 14 O 10.475312 12.153018 4.569512 0.000000 15 N 7.274315 8.962868 2.307165 4.061407 0.000000 16 N 8.429498 10.443075 2.283940 2.287073 2.334236 17 C 3.083724 5.671841 3.529830 7.486161 4.307417 18 C 6.302212 7.927935 2.798930 5.530254 1.471351 19 C 4.000126 6.113740 3.322037 7.190568 3.462870 20 C 6.287091 8.336225 2.952018 6.417416 2.563621 21 C 4.954712 7.432354 2.931818 7.150381 3.453545 22 C 7.284055 9.382260 1.224164 3.591099 1.398781 23 C 9.471733 11.141703 3.619757 1.218364 2.846189 24 C 8.356341 9.653618 3.549011 3.576516 1.383230 25 C 9.366564 10.686955 4.070428 2.396128 2.408655 26 H 2.973048 1.997897 7.896809 10.830586 8.051881 27 H 1.957650 2.985073 7.933690 11.854302 8.302430 28 H 5.177646 2.662336 9.405838 12.239281 8.739306 29 H 6.276500 8.113378 4.765862 8.286194 4.369916 30 H 5.376220 8.145610 4.427014 8.768941 5.243313 31 H 8.660114 10.885797 2.470704 2.482479 3.240591 32 H 2.573209 5.692902 4.119424 8.350335 5.178887 33 H 3.916530 6.522105 2.809075 6.686177 3.959749 34 H 6.855545 8.053171 3.844846 5.919472 2.052942 35 H 3.717941 5.452491 4.390801 8.109054 4.241023 36 H 7.137787 9.373474 2.751357 6.019194 2.635454 37 H 5.184758 7.985837 2.319912 6.816847 3.575206 38 H 8.484724 9.455532 4.385111 4.508601 2.081859 39 H 10.247350 11.321420 5.151991 2.704921 3.389531 16 17 18 19 20 16 N 0.000000 17 C 5.375046 0.000000 18 C 3.695632 3.561989 0.000000 19 C 5.087566 1.516962 2.349394 0.000000 20 C 4.407986 3.717681 1.545134 2.415836 0.000000 21 C 4.942630 2.534544 2.435574 1.538682 1.548563 22 C 1.378635 4.202412 2.476335 3.764397 3.103721 23 C 1.414794 6.458103 4.314766 6.046305 5.243671 24 C 2.675184 5.489372 2.469380 4.623816 3.681891 25 C 2.385931 6.438536 3.733695 5.765277 4.855720 26 H 9.180875 4.632816 7.260207 5.446920 7.821841 27 H 9.804772 4.509298 7.100055 4.902781 6.954324 28 H 10.636322 6.445763 7.545816 6.241105 7.965294 29 H 6.327106 4.503882 3.099462 3.126819 1.922045 30 H 6.545324 3.858066 4.246213 3.206458 2.925450 31 H 1.014281 5.656469 4.494776 5.585368 5.033254 32 H 6.167017 1.094031 4.362878 2.154880 4.171760 33 H 4.586245 1.091022 3.589973 2.147654 3.866281 34 H 4.386075 4.373969 1.094067 3.047406 2.144031 35 H 6.076703 2.159551 2.926720 1.098497 2.907120 36 H 4.056071 4.446435 2.202882 3.336253 1.097185 37 H 4.540919 2.598886 2.966492 2.182673 2.179329 38 H 3.756957 5.812701 2.581092 4.774472 3.825277 39 H 3.376936 7.393254 4.594285 6.682248 5.752507 21 22 23 24 25 21 C 0.000000 22 C 3.575628 0.000000 23 C 6.019273 2.518534 0.000000 24 C 4.748984 2.417837 2.429857 0.000000 25 C 5.857790 2.846340 1.455045 1.349362 0.000000 26 H 6.847631 8.252820 9.915394 8.776086 9.655864 27 H 5.764903 8.561910 10.769331 9.308836 10.456307 28 H 7.463205 9.518060 11.140799 9.217373 10.372503 29 H 2.312032 5.023618 7.104267 5.302318 6.561228 30 H 1.963786 5.245045 7.688524 6.515339 7.600098 31 H 5.364057 2.028836 2.072573 3.689369 3.306345 32 H 2.732103 4.977019 7.341418 6.431743 7.391151 33 H 2.841184 3.548466 5.740281 5.155432 5.928508 34 H 3.242568 3.338604 4.711881 2.460428 3.809633 35 H 2.157766 4.752879 6.937648 5.261666 6.491707 36 H 2.214684 2.897391 4.918771 3.713349 4.699620 37 H 1.090355 3.262084 5.774870 4.950565 5.880947 38 H 5.002527 3.358827 3.432134 1.084520 2.131144 39 H 6.833407 3.927895 2.187278 2.125541 1.081614 26 27 28 29 30 26 H 0.000000 27 H 3.587175 0.000000 28 H 4.202572 4.101777 0.000000 29 H 8.047282 6.410672 7.401855 0.000000 30 H 7.826383 5.855832 8.188479 2.504525 0.000000 31 H 9.513043 10.157549 11.281792 6.942748 6.826811 32 H 4.782224 4.024114 6.646708 4.649602 3.475228 33 H 5.247487 5.512740 7.397072 5.031871 4.281389 34 H 7.580583 7.422444 7.316694 3.185066 4.884108 35 H 5.128009 4.202541 5.317467 2.952331 3.373413 36 H 8.769604 7.900244 9.062035 2.571737 3.208617 37 H 7.185448 6.263483 8.297891 3.239661 2.185048 38 H 8.770240 9.234112 8.736363 5.147371 6.727054 39 H 10.335966 11.273404 10.865142 7.349125 8.571242 31 32 33 34 35 31 H 0.000000 32 H 6.349962 0.000000 33 H 4.746210 1.793380 0.000000 34 H 5.284362 5.179381 4.538275 0.000000 35 H 6.634470 2.547286 3.056748 3.295763 0.000000 36 H 4.600621 4.840423 4.384669 2.811228 3.949235 37 H 4.773189 2.688591 2.537712 3.942882 3.028786 38 H 4.770635 6.759323 5.666179 2.097510 5.202827 39 H 4.219961 8.374869 6.921224 4.469954 7.329176 36 37 38 39 36 H 0.000000 37 H 2.391356 0.000000 38 H 4.031892 5.416475 0.000000 39 H 5.615377 6.921386 2.487706 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.703814 -1.086458 -0.810000 2 15 0 -4.652745 -0.109626 0.890414 3 8 0 -3.043555 -0.349076 0.632177 4 8 0 -1.129230 -1.241477 -0.825663 5 8 0 -3.170434 -2.589799 -0.591623 6 8 0 -5.036230 1.057156 -0.115579 7 8 0 -4.716988 0.642178 2.294988 8 8 0 1.616347 3.216962 0.912403 9 8 0 0.154961 3.016013 -1.268398 10 8 0 1.112550 0.096221 0.500482 11 8 0 -3.330779 -0.288978 -1.901942 12 8 0 -5.358894 -1.416798 0.802718 13 8 0 3.228151 0.064504 -1.637496 14 8 0 6.754553 -2.188170 0.198368 15 7 0 3.464873 0.149281 0.655927 16 7 0 4.973528 -1.043583 -0.666833 17 6 0 -0.283653 -0.226796 -1.432365 18 6 0 2.219153 0.912260 0.831764 19 6 0 0.224849 0.762734 -0.401138 20 6 0 2.099206 2.225614 0.026684 21 6 0 1.026748 1.907706 -1.044210 22 6 0 3.840973 -0.258434 -0.628171 23 6 0 5.775553 -1.493934 0.408147 24 6 0 4.177430 -0.266703 1.766128 25 6 0 5.283630 -1.036489 1.698850 26 1 0 -4.062504 -2.588693 -0.165593 27 1 0 -4.640502 0.852078 -0.999163 28 1 0 -4.951667 0.021747 3.005623 29 1 0 0.926864 3.698442 0.414823 30 1 0 0.473935 3.506883 -2.040947 31 1 0 5.259659 -1.340987 -1.593357 32 1 0 -0.844313 0.295986 -2.212918 33 1 0 0.555924 -0.770241 -1.868378 34 1 0 2.187498 1.174712 1.893413 35 1 0 -0.615430 1.193933 0.159839 36 1 0 3.058798 2.523172 -0.414289 37 1 0 1.504388 1.581435 -1.968484 38 1 0 3.779577 0.082244 2.712770 39 1 0 5.820391 -1.334967 2.589180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3780006 0.0842781 0.0796217 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2827.7884400993 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45975356 A.U. after 10 cycles Convg = 0.3633D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000805437 RMS 0.000084186 Step number 62 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 4.11D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00169 0.00339 0.00345 0.00446 0.00498 Eigenvalues --- 0.00574 0.00702 0.01113 0.01205 0.01419 Eigenvalues --- 0.01707 0.01971 0.02224 0.02461 0.02606 Eigenvalues --- 0.02653 0.02673 0.02815 0.02846 0.02967 Eigenvalues --- 0.03479 0.03600 0.04251 0.04598 0.05265 Eigenvalues --- 0.05414 0.05494 0.05736 0.05805 0.06107 Eigenvalues --- 0.06497 0.06720 0.07497 0.07710 0.08063 Eigenvalues --- 0.08755 0.11115 0.12162 0.14027 0.14194 Eigenvalues --- 0.14315 0.15180 0.15307 0.15683 0.15892 Eigenvalues --- 0.15927 0.16000 0.16040 0.16251 0.16555 Eigenvalues --- 0.16619 0.16797 0.17674 0.17935 0.18983 Eigenvalues --- 0.19080 0.20131 0.21379 0.21867 0.22432 Eigenvalues --- 0.22850 0.23041 0.23615 0.24027 0.24640 Eigenvalues --- 0.24701 0.25118 0.25667 0.26864 0.28195 Eigenvalues --- 0.28758 0.30766 0.33632 0.33737 0.34260 Eigenvalues --- 0.34274 0.34394 0.34649 0.35111 0.36431 Eigenvalues --- 0.37859 0.38981 0.41496 0.44208 0.45433 Eigenvalues --- 0.48541 0.49237 0.49661 0.50894 0.51356 Eigenvalues --- 0.52070 0.52655 0.52843 0.55008 0.57644 Eigenvalues --- 0.60975 0.61180 0.62547 0.66483 0.72684 Eigenvalues --- 0.76127 0.77315 0.79217 0.81790 0.91925 Eigenvalues --- 0.93932 0.95267 0.98188 0.99903 1.01827 Eigenvalues --- 1.092331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.44220 -0.29567 -0.21244 0.02921 0.03459 DIIS coeff's: 0.02478 -0.02569 0.02341 -0.02858 -0.01671 DIIS coeff's: 0.03905 -0.01414 Cosine: 0.918 > 0.500 Length: 1.476 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00517204 RMS(Int)= 0.00001919 Iteration 2 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12750 0.00018 0.00147 0.00061 0.00207 3.12957 R2 2.99006 -0.00081 -0.00006 -0.00063 -0.00069 2.98937 R3 3.00309 -0.00000 0.00016 -0.00004 0.00012 3.00321 R4 2.81651 0.00004 -0.00039 -0.00006 -0.00045 2.81606 R5 3.11290 0.00018 -0.00075 -0.00037 -0.00112 3.11178 R6 3.00012 0.00006 0.00049 -0.00028 0.00022 3.00034 R7 3.01301 0.00026 0.00031 -0.00009 0.00022 3.01323 R8 2.81248 0.00001 0.00008 0.00016 0.00024 2.81272 R9 2.74672 -0.00013 -0.00000 -0.00027 -0.00027 2.74645 R10 1.86815 -0.00012 -0.00009 0.00016 0.00007 1.86821 R11 1.87014 0.00040 -0.00026 0.00013 -0.00013 1.87001 R12 1.83703 0.00005 -0.00006 0.00000 -0.00006 1.83698 R13 2.67276 -0.00008 -0.00003 -0.00018 -0.00021 2.67255 R14 1.84652 -0.00001 0.00011 -0.00002 0.00009 1.84661 R15 2.69816 -0.00007 -0.00012 -0.00002 -0.00014 2.69801 R16 1.83170 0.00000 0.00010 0.00001 0.00012 1.83181 R17 2.67263 0.00002 0.00022 -0.00003 0.00019 2.67282 R18 2.70249 -0.00009 -0.00043 -0.00021 -0.00064 2.70185 R19 2.31333 -0.00005 -0.00006 0.00000 -0.00006 2.31328 R20 2.30237 0.00003 0.00005 0.00003 0.00008 2.30246 R21 2.78045 -0.00009 -0.00043 -0.00007 -0.00051 2.77994 R22 2.64331 0.00007 0.00021 -0.00002 0.00019 2.64350 R23 2.61393 0.00006 0.00009 0.00007 0.00016 2.61408 R24 2.60524 -0.00007 -0.00010 -0.00012 -0.00022 2.60503 R25 2.67357 -0.00005 -0.00006 -0.00016 -0.00021 2.67336 R26 1.91671 -0.00000 -0.00005 -0.00003 -0.00008 1.91664 R27 2.86664 0.00000 0.00005 0.00011 0.00016 2.86680 R28 2.06742 0.00000 -0.00009 0.00006 -0.00002 2.06739 R29 2.06173 0.00001 -0.00004 0.00004 0.00000 2.06173 R30 2.91988 0.00003 -0.00002 0.00002 0.00000 2.91988 R31 2.06749 -0.00001 -0.00001 -0.00004 -0.00005 2.06744 R32 2.90769 -0.00000 0.00011 -0.00000 0.00011 2.90780 R33 2.07586 0.00000 0.00016 0.00000 0.00016 2.07602 R34 2.92636 0.00005 0.00002 0.00001 0.00004 2.92640 R35 2.07338 0.00004 0.00011 -0.00000 0.00011 2.07349 R36 2.06047 -0.00000 0.00017 -0.00010 0.00007 2.06054 R37 2.74964 -0.00005 -0.00015 -0.00011 -0.00025 2.74938 R38 2.54992 -0.00000 0.00001 -0.00001 -0.00000 2.54992 R39 2.04945 -0.00001 -0.00006 -0.00005 -0.00011 2.04933 R40 2.04395 -0.00000 -0.00005 -0.00003 -0.00009 2.04387 A1 1.83026 -0.00003 -0.00031 -0.00036 -0.00067 1.82959 A2 1.81467 0.00008 -0.00112 0.00012 -0.00100 1.81367 A3 1.88985 0.00004 0.00029 -0.00010 0.00019 1.89004 A4 1.77305 -0.00004 0.00013 0.00053 0.00066 1.77371 A5 2.05306 -0.00002 -0.00029 -0.00010 -0.00040 2.05266 A6 2.07525 -0.00002 0.00103 -0.00009 0.00094 2.07619 A7 1.81673 0.00001 0.00020 0.00053 0.00073 1.81746 A8 1.81935 -0.00006 0.00002 -0.00050 -0.00047 1.81888 A9 1.90349 0.00010 0.00049 0.00027 0.00076 1.90425 A10 1.77413 0.00005 0.00076 0.00052 0.00128 1.77541 A11 2.08696 -0.00009 -0.00132 -0.00003 -0.00135 2.08562 A12 2.03412 -0.00001 -0.00001 -0.00074 -0.00075 2.03337 A13 1.98440 0.00021 0.00060 -0.00011 0.00049 1.98489 A14 2.11141 0.00007 -0.00023 0.00025 0.00002 2.11143 A15 1.89982 0.00003 -0.00048 0.00029 -0.00019 1.89963 A16 1.89322 0.00012 0.00046 0.00086 0.00132 1.89454 A17 1.93132 0.00000 -0.00062 0.00014 -0.00048 1.93084 A18 1.84147 0.00006 0.00002 0.00010 0.00012 1.84159 A19 1.89370 -0.00002 0.00006 -0.00017 -0.00011 1.89358 A20 1.94383 0.00007 -0.00011 0.00025 0.00011 1.94395 A21 2.08117 0.00003 0.00014 -0.00006 0.00008 2.08125 A22 2.08998 0.00001 -0.00016 0.00012 -0.00005 2.08993 A23 2.10673 -0.00004 -0.00007 -0.00005 -0.00012 2.10661 A24 2.24679 0.00001 0.00006 -0.00005 0.00001 2.24680 A25 2.00905 0.00000 -0.00001 0.00006 0.00004 2.00909 A26 2.02731 -0.00001 -0.00002 -0.00000 -0.00003 2.02727 A27 1.94618 -0.00008 -0.00048 0.00004 -0.00044 1.94575 A28 1.91055 0.00003 0.00007 -0.00014 -0.00007 1.91049 A29 1.84083 0.00004 0.00013 0.00023 0.00036 1.84119 A30 1.92313 -0.00000 -0.00019 -0.00029 -0.00048 1.92265 A31 1.91626 0.00003 0.00020 0.00034 0.00054 1.91680 A32 1.92544 -0.00002 0.00029 -0.00017 0.00012 1.92556 A33 1.91267 0.00006 -0.00005 0.00008 0.00004 1.91271 A34 1.88352 -0.00004 -0.00018 0.00010 -0.00009 1.88343 A35 1.92098 -0.00002 -0.00003 -0.00008 -0.00010 1.92088 A36 2.03111 -0.00003 0.00010 -0.00016 -0.00006 2.03105 A37 1.83885 -0.00001 0.00010 0.00005 0.00015 1.83900 A38 1.87492 0.00003 0.00006 0.00000 0.00006 1.87498 A39 1.90990 0.00005 0.00011 0.00036 0.00047 1.91037 A40 1.86168 -0.00001 -0.00035 0.00045 0.00009 1.86177 A41 1.91325 0.00000 0.00029 0.00004 0.00033 1.91358 A42 1.95626 -0.00002 0.00037 -0.00024 0.00014 1.95639 A43 1.92495 -0.00004 -0.00023 -0.00061 -0.00084 1.92411 A44 1.89651 0.00002 -0.00020 0.00004 -0.00015 1.89637 A45 1.87128 -0.00001 -0.00008 0.00020 0.00012 1.87140 A46 1.91827 0.00002 -0.00002 0.00009 0.00007 1.91834 A47 1.93926 -0.00002 0.00022 -0.00024 -0.00002 1.93924 A48 1.81274 -0.00002 0.00001 0.00004 0.00004 1.81278 A49 1.95200 0.00000 0.00005 -0.00018 -0.00012 1.95188 A50 1.96431 0.00002 -0.00019 0.00012 -0.00007 1.96424 A51 1.90184 -0.00004 0.00017 -0.00061 -0.00044 1.90140 A52 1.95205 0.00002 0.00002 0.00013 0.00015 1.95220 A53 1.94620 0.00001 -0.00012 0.00013 0.00001 1.94620 A54 1.79740 0.00001 -0.00037 0.00035 -0.00003 1.79737 A55 1.93897 0.00000 -0.00005 0.00010 0.00005 1.93902 A56 1.92225 -0.00000 0.00034 -0.00009 0.00025 1.92250 A57 2.14767 -0.00003 -0.00009 -0.00006 -0.00015 2.14752 A58 2.13929 0.00002 0.00013 -0.00001 0.00012 2.13942 A59 1.99613 0.00001 -0.00004 0.00007 0.00003 1.99616 A60 2.10141 -0.00002 -0.00004 -0.00002 -0.00007 2.10135 A61 2.21872 -0.00001 -0.00002 -0.00005 -0.00007 2.21865 A62 1.96305 0.00003 0.00007 0.00007 0.00014 1.96319 A63 2.15778 -0.00001 0.00002 -0.00007 -0.00005 2.15774 A64 1.99856 0.00001 0.00006 0.00001 0.00008 1.99864 A65 2.12682 0.00001 -0.00009 0.00005 -0.00003 2.12679 A66 2.09524 0.00001 -0.00002 0.00001 -0.00002 2.09523 A67 2.06649 0.00000 0.00008 0.00004 0.00012 2.06661 A68 2.12142 -0.00001 -0.00006 -0.00004 -0.00010 2.12132 D1 -3.11935 -0.00014 0.00192 -0.00053 0.00139 -3.11796 D2 -1.26452 -0.00016 0.00157 -0.00004 0.00153 -1.26300 D3 0.95822 -0.00012 0.00229 -0.00013 0.00216 0.96038 D4 -1.61918 0.00005 -0.00422 -0.00185 -0.00607 -1.62525 D5 2.77859 -0.00002 -0.00296 -0.00205 -0.00502 2.77357 D6 0.48131 0.00006 -0.00426 -0.00232 -0.00658 0.47473 D7 0.80080 -0.00002 0.00283 -0.00284 -0.00001 0.80079 D8 2.69829 -0.00004 0.00220 -0.00302 -0.00082 2.69747 D9 -1.30123 -0.00012 0.00269 -0.00275 -0.00005 -1.30128 D10 -1.25836 -0.00009 -0.00342 0.00026 -0.00316 -1.26152 D11 -3.11141 -0.00013 -0.00432 -0.00031 -0.00463 -3.11604 D12 0.98771 -0.00014 -0.00459 0.00072 -0.00387 0.98384 D13 0.80463 -0.00007 -0.00630 -0.00040 -0.00669 0.79794 D14 2.69138 -0.00012 -0.00596 -0.00060 -0.00656 2.68482 D15 -1.32431 -0.00015 -0.00625 -0.00117 -0.00742 -1.33173 D16 -1.76033 -0.00017 -0.01002 -0.00395 -0.01397 -1.77430 D17 2.63813 -0.00018 -0.01049 -0.00454 -0.01504 2.62309 D18 0.33806 -0.00009 -0.00939 -0.00441 -0.01379 0.32426 D19 1.66402 0.00007 0.00162 0.00229 0.00391 1.66793 D20 -0.46857 0.00011 0.00213 0.00273 0.00486 -0.46371 D21 -2.54001 0.00009 0.00168 0.00286 0.00455 -2.53547 D22 -2.37006 0.00004 -0.00007 0.00443 0.00436 -2.36570 D23 -0.41056 0.00002 -0.00011 0.00462 0.00450 -0.40606 D24 1.77527 0.00005 -0.00022 0.00467 0.00445 1.77972 D25 -2.62165 -0.00006 -0.00126 -0.00590 -0.00716 -2.62881 D26 1.68606 -0.00006 -0.00092 -0.00604 -0.00696 1.67911 D27 -0.47506 -0.00008 -0.00129 -0.00611 -0.00740 -0.48245 D28 -2.27752 0.00004 -0.00277 0.00238 -0.00040 -2.27792 D29 -0.04990 0.00002 -0.00280 0.00229 -0.00051 -0.05041 D30 1.99119 0.00002 -0.00285 0.00231 -0.00054 1.99065 D31 2.45045 -0.00002 0.00363 -0.00289 0.00074 2.45119 D32 0.33072 -0.00001 0.00332 -0.00307 0.00026 0.33098 D33 -1.71958 -0.00003 0.00359 -0.00339 0.00021 -1.71937 D34 1.14893 -0.00001 -0.00017 -0.00074 -0.00092 1.14801 D35 -0.99341 0.00002 0.00003 -0.00082 -0.00078 -0.99420 D36 -3.06807 0.00000 -0.00017 -0.00077 -0.00094 -3.06901 D37 -1.88294 -0.00001 0.00079 -0.00079 -0.00000 -1.88294 D38 2.25790 0.00002 0.00100 -0.00087 0.00013 2.25804 D39 0.18324 0.00000 0.00079 -0.00081 -0.00002 0.18322 D40 0.08790 0.00000 0.00112 -0.00031 0.00082 0.08872 D41 -3.06744 -0.00001 0.00130 -0.00032 0.00098 -3.06646 D42 3.11869 0.00001 0.00014 -0.00025 -0.00010 3.11858 D43 -0.03665 -0.00001 0.00032 -0.00026 0.00006 -0.03659 D44 3.07030 0.00001 -0.00072 0.00048 -0.00024 3.07006 D45 -0.07813 0.00001 -0.00093 0.00025 -0.00068 -0.07881 D46 0.04006 0.00000 0.00025 0.00043 0.00068 0.04074 D47 -3.10837 0.00000 0.00004 0.00020 0.00024 -3.10813 D48 -3.13908 -0.00001 -0.00083 -0.00022 -0.00105 -3.14013 D49 0.01619 0.00001 -0.00101 -0.00021 -0.00121 0.01498 D50 -0.00747 -0.00000 0.00076 0.00059 0.00135 -0.00612 D51 -3.13539 0.00001 0.00058 0.00060 0.00119 -3.13420 D52 -3.14053 0.00000 0.00102 0.00061 0.00163 -3.13889 D53 0.00347 -0.00001 0.00100 0.00047 0.00147 0.00494 D54 0.01114 -0.00000 -0.00059 -0.00020 -0.00079 0.01035 D55 -3.12805 -0.00001 -0.00061 -0.00035 -0.00095 -3.12900 D56 1.16126 0.00002 0.00020 0.00193 0.00213 1.16339 D57 -3.06034 0.00002 0.00006 0.00257 0.00263 -3.05771 D58 -0.94479 0.00001 -0.00009 0.00204 0.00195 -0.94284 D59 -2.99661 0.00001 -0.00017 0.00158 0.00142 -2.99519 D60 -0.93502 0.00001 -0.00030 0.00222 0.00192 -0.93310 D61 1.18053 -0.00000 -0.00046 0.00169 0.00123 1.18176 D62 -0.87246 -0.00000 0.00020 0.00141 0.00161 -0.87085 D63 1.18914 -0.00000 0.00006 0.00205 0.00211 1.19124 D64 -2.97851 -0.00001 -0.00009 0.00152 0.00143 -2.97708 D65 1.78470 -0.00000 0.00105 -0.00036 0.00069 1.78538 D66 -0.24578 -0.00001 0.00111 -0.00056 0.00054 -0.24524 D67 -2.36857 -0.00002 0.00130 -0.00064 0.00066 -2.36791 D68 -2.34101 0.00003 0.00091 -0.00029 0.00062 -2.34039 D69 1.91170 0.00002 0.00097 -0.00050 0.00047 1.91218 D70 -0.21109 0.00001 0.00117 -0.00057 0.00060 -0.21050 D71 -0.28605 0.00002 0.00115 -0.00033 0.00082 -0.28523 D72 -2.31652 0.00001 0.00121 -0.00053 0.00067 -2.31585 D73 1.84387 -0.00000 0.00140 -0.00060 0.00080 1.84466 D74 -2.53929 0.00000 -0.00230 0.00245 0.00015 -2.53914 D75 -0.46440 0.00001 -0.00240 0.00251 0.00011 -0.46429 D76 1.59299 0.00002 -0.00224 0.00264 0.00041 1.59339 D77 1.65388 -0.00004 -0.00243 0.00187 -0.00056 1.65332 D78 -2.55441 -0.00003 -0.00253 0.00192 -0.00060 -2.55501 D79 -0.49703 -0.00002 -0.00236 0.00206 -0.00030 -0.49733 D80 -0.47796 0.00001 -0.00225 0.00276 0.00051 -0.47745 D81 1.59693 0.00002 -0.00235 0.00282 0.00047 1.59740 D82 -2.62887 0.00002 -0.00218 0.00295 0.00077 -2.62810 D83 0.46286 -0.00002 0.00087 -0.00194 -0.00107 0.46178 D84 -1.57671 0.00001 0.00087 -0.00148 -0.00061 -1.57732 D85 2.63737 0.00000 0.00098 -0.00175 -0.00077 2.63661 D86 2.46007 -0.00003 0.00077 -0.00165 -0.00088 2.45919 D87 0.42051 0.00000 0.00077 -0.00119 -0.00042 0.42009 D88 -1.64860 -0.00000 0.00088 -0.00146 -0.00058 -1.64918 D89 -1.70855 -0.00003 0.00074 -0.00178 -0.00104 -1.70959 D90 2.53507 0.00000 0.00074 -0.00132 -0.00058 2.53449 D91 0.46597 -0.00000 0.00085 -0.00159 -0.00074 0.46523 D92 3.14096 -0.00001 -0.00035 -0.00043 -0.00078 3.14018 D93 -0.00860 -0.00001 -0.00041 -0.00045 -0.00085 -0.00945 D94 -0.00323 0.00000 -0.00033 -0.00028 -0.00060 -0.00384 D95 3.13039 -0.00000 -0.00039 -0.00029 -0.00068 3.12972 D96 -0.01814 -0.00000 -0.00023 -0.00014 -0.00037 -0.01851 D97 3.13167 0.00000 -0.00017 -0.00012 -0.00029 3.13138 D98 3.13077 -0.00000 -0.00001 0.00011 0.00010 3.13087 D99 -0.00260 0.00000 0.00005 0.00012 0.00018 -0.00242 Item Value Threshold Converged? Maximum Force 0.000805 0.002500 YES RMS Force 0.000084 0.001667 YES Maximum Displacement 0.043521 0.010000 NO RMS Displacement 0.005166 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.765633 0.000000 3 O 1.656098 1.646681 0.000000 4 O 1.581906 4.078949 2.566311 0.000000 5 O 1.589230 3.246181 2.556214 2.457916 0.000000 6 O 3.246838 1.587711 2.551297 4.591041 4.126298 7 O 4.085092 1.594534 2.558034 5.113490 4.597924 8 O 6.338250 7.105215 5.881503 5.516824 7.677687 9 O 5.019040 6.130678 5.019308 4.466832 6.551163 10 O 4.208246 5.789371 4.189404 2.929145 5.177057 11 O 1.490195 3.097255 2.551951 2.628319 2.653212 12 O 3.123452 1.488428 2.555666 4.534725 2.845480 13 O 6.100269 8.283288 6.688241 4.622894 7.007629 14 O 9.579373 11.622265 9.985559 8.009710 9.970507 15 N 6.463233 8.132454 6.534956 5.025742 7.291548 16 N 7.680999 9.801442 8.157217 6.110403 8.293340 17 C 2.642205 4.952196 3.451948 1.453358 3.823470 18 C 5.564189 6.955394 5.422944 4.313631 6.588095 19 C 3.489072 5.126385 3.609561 2.455319 4.777271 20 C 5.895376 7.203317 5.789588 4.813824 7.167882 21 C 4.789186 6.335124 4.951805 3.822451 6.168890 22 C 6.601868 8.635687 7.006000 5.072773 7.392630 23 C 8.579552 10.537252 8.902683 7.021639 9.073744 24 C 7.397428 8.882755 7.317639 5.988022 8.065863 25 C 8.376612 10.019750 8.430822 6.897724 8.902553 26 H 2.125508 2.756426 2.585850 3.294727 0.988616 27 H 2.751124 2.121245 2.578609 4.093780 3.770978 28 H 4.569160 2.140020 3.073212 5.562516 4.787705 29 H 6.127582 6.775484 5.676160 5.488930 7.571224 30 H 5.720717 6.930372 5.868980 5.158766 7.250695 31 H 8.008081 10.297862 8.659161 6.438583 8.583859 32 H 2.707150 4.931584 3.655702 2.090139 4.043541 33 H 3.440515 5.932731 4.405446 2.037075 4.336881 34 H 6.032066 7.039862 5.600034 4.923077 7.009546 35 H 3.241801 4.311294 2.921125 2.674994 4.628825 36 H 6.812272 8.258979 6.831553 5.646851 8.063038 37 H 5.114825 6.999964 5.587773 4.026684 6.414312 38 H 7.475386 8.637888 7.154504 6.196399 8.154156 39 H 9.184981 10.688398 9.138394 7.746618 9.626941 6 7 8 9 10 6 O 0.000000 7 O 2.468236 0.000000 8 O 7.074281 6.989653 0.000000 9 O 5.669539 6.496507 2.632757 0.000000 10 O 6.260164 6.132802 3.188269 3.545006 0.000000 11 O 2.819324 4.520877 6.681944 4.838464 5.065614 12 O 2.657708 2.622248 8.383261 7.372729 6.660760 13 O 8.467687 8.891978 4.363316 4.277802 3.007390 14 O 12.239765 12.006960 7.491104 8.531950 6.094064 15 N 8.590199 8.368320 3.590257 4.782833 2.357939 16 N 10.248482 10.279272 5.649471 6.330001 4.190709 17 C 5.101266 5.861594 4.579460 3.275914 2.406358 18 C 7.324192 7.104597 2.383615 3.618780 1.414396 19 C 5.282979 5.639798 3.112451 2.415038 1.429756 20 C 7.236848 7.368309 1.414251 2.466265 2.394219 21 C 6.197046 6.773777 2.426940 1.427726 2.382067 22 C 8.994855 9.096396 4.404606 4.972363 2.973412 23 C 11.127123 10.879877 6.303892 7.398938 4.927008 24 C 9.502534 8.965318 4.406779 6.013524 3.335655 25 C 10.691402 10.166074 5.670409 7.178440 4.485007 26 H 3.774607 4.109158 8.196973 7.098786 5.873829 27 H 0.989565 3.302143 6.951455 5.260412 5.993796 28 H 3.287420 0.972086 7.624280 7.318762 6.582082 29 H 6.544051 6.698750 0.977185 1.972654 3.605958 30 H 6.335316 7.357052 3.174872 0.969355 4.300781 31 H 10.680454 10.896461 6.350267 6.720027 4.862347 32 H 4.754181 5.958486 4.934414 3.046262 3.351107 33 H 6.143563 6.868894 4.977009 3.855524 2.583280 34 H 7.503935 6.947677 2.336557 4.184880 2.063707 35 H 4.436934 4.666936 3.105553 2.439166 2.075320 36 H 8.236976 8.458589 2.078905 3.067234 3.242459 37 H 6.822641 7.609531 3.314627 2.090202 2.907927 38 H 9.315466 8.534983 4.212255 6.131001 3.465455 39 H 11.447371 10.733087 6.418514 8.118212 5.345351 11 12 13 14 15 11 O 0.000000 12 O 3.563719 0.000000 13 O 6.571109 9.052679 0.000000 14 O 10.475426 12.160702 4.569354 0.000000 15 N 7.273503 8.971259 2.307137 4.061343 0.000000 16 N 8.427974 10.448404 2.283890 2.286967 2.334244 17 C 3.081078 5.672293 3.530631 7.487208 4.308252 18 C 6.301021 7.936531 2.798837 5.529910 1.471082 19 C 3.998151 6.118567 3.321967 7.190335 3.462672 20 C 6.283775 8.342750 2.952220 6.417147 2.563349 21 C 4.950206 7.435725 2.932402 7.150583 3.453602 22 C 7.282449 9.388010 1.224134 3.590907 1.398882 23 C 9.471364 11.149301 3.619586 1.218408 2.846087 24 C 8.356404 9.663796 3.549022 3.576416 1.383314 25 C 9.366858 10.696815 4.070352 2.396001 2.408699 26 H 2.973664 1.994928 7.899122 10.837588 8.058377 27 H 1.965121 2.987989 7.934057 11.856776 8.302442 28 H 5.181903 2.659134 9.423365 12.258365 8.761324 29 H 6.269810 8.116439 4.766190 8.285965 4.369051 30 H 5.373579 8.148611 4.428580 8.768541 5.241797 31 H 8.658652 10.890117 2.470719 2.482273 3.240591 32 H 2.569163 5.691654 4.119298 8.350702 5.178797 33 H 3.913315 6.521107 2.811105 6.687766 3.961455 34 H 6.854632 8.063426 3.844814 5.919235 2.052806 35 H 3.716131 5.458149 4.390871 8.108875 4.240929 36 H 7.133763 9.379325 2.751297 6.018736 2.635057 37 H 5.179411 7.987382 2.321222 6.817880 3.575995 38 H 8.485352 9.467531 4.385141 4.508416 2.081935 39 H 10.248108 11.332397 5.151869 2.704837 3.389507 16 17 18 19 20 16 N 0.000000 17 C 5.375537 0.000000 18 C 3.695361 3.562525 0.000000 19 C 5.087107 1.517046 2.349284 0.000000 20 C 4.408202 3.718052 1.545135 2.415870 0.000000 21 C 4.943052 2.534777 2.435631 1.538741 1.548583 22 C 1.378520 4.203229 2.476247 3.764244 3.103911 23 C 1.414681 6.458856 4.314368 6.045895 5.243473 24 C 2.675160 5.490134 2.469182 4.623558 3.681739 25 C 2.385838 6.439359 3.733459 5.764991 4.855562 26 H 9.185168 4.632360 7.266167 5.449484 7.825359 27 H 9.805905 4.510664 7.098837 4.902045 6.950550 28 H 10.654470 6.456785 7.569027 6.259027 7.988513 29 H 6.327410 4.501847 3.098202 3.124666 1.922068 30 H 6.545843 3.861381 4.244296 3.207646 2.922377 31 H 1.014241 5.657358 4.494564 5.585192 5.033391 32 H 6.166829 1.094018 4.362540 2.154596 4.170946 33 H 4.587459 1.091022 3.591300 2.148119 3.867973 34 H 4.385944 4.374082 1.094040 3.046983 2.144058 35 H 6.076343 2.159081 2.926793 1.098581 2.907356 36 H 4.056356 4.446702 2.202838 3.336164 1.097243 37 H 4.542171 2.599297 2.967033 2.182790 2.179556 38 H 3.756876 5.813477 2.581043 4.774333 3.825100 39 H 3.376817 7.394012 4.593989 6.681890 5.752249 21 22 23 24 25 21 C 0.000000 22 C 3.576099 0.000000 23 C 6.019423 2.518333 0.000000 24 C 4.749062 2.417913 2.429726 0.000000 25 C 5.857917 2.846293 1.454911 1.349361 0.000000 26 H 6.848592 8.257214 9.921977 8.784251 9.664156 27 H 5.761140 8.562565 10.770964 9.309214 10.457520 28 H 7.482214 9.537312 11.160374 9.240333 10.394322 29 H 2.311081 5.023710 7.103984 5.301407 6.560608 30 H 1.963689 5.245349 7.687908 6.513319 7.598495 31 H 5.364603 2.028729 2.072419 3.689313 3.306180 32 H 2.731100 4.976967 7.341471 6.431729 7.391248 33 H 2.842888 3.550233 5.741651 5.156844 5.929898 34 H 3.242389 3.338628 4.711608 2.460304 3.809512 35 H 2.157770 4.752858 6.937299 5.261465 6.491477 36 H 2.214698 2.897432 4.918512 3.713230 4.699448 37 H 1.090392 3.263309 5.775867 4.951423 5.881894 38 H 5.002536 3.358908 3.431931 1.084460 2.131075 39 H 6.833422 3.927801 2.187195 2.125442 1.081567 26 27 28 29 30 26 H 0.000000 27 H 3.592828 0.000000 28 H 4.198532 4.100907 0.000000 29 H 8.046624 6.400846 7.422750 0.000000 30 H 7.827678 5.851641 8.206366 2.499836 0.000000 31 H 9.516705 10.159441 11.298786 6.943206 6.828116 32 H 4.780129 4.025221 6.656378 4.646779 3.478525 33 H 5.245686 5.514459 7.407072 5.031613 4.286400 34 H 7.587572 7.420324 7.341873 3.183400 4.881051 35 H 5.130571 4.200211 5.336478 2.949608 3.373900 36 H 8.772554 7.896247 9.085230 2.573416 3.205432 37 H 7.185242 6.260349 8.314839 3.239372 2.186369 38 H 8.779659 9.234107 8.761210 5.146052 6.724250 39 H 10.345266 11.274720 10.887402 7.348300 8.569176 31 32 33 34 35 31 H 0.000000 32 H 6.350176 0.000000 33 H 4.747841 1.793445 0.000000 34 H 5.284244 5.178750 4.539113 0.000000 35 H 6.634380 2.546788 3.056655 3.295438 0.000000 36 H 4.600614 4.839364 4.386401 2.811505 3.949445 37 H 4.774517 2.687346 2.540030 3.943229 3.028745 38 H 4.770529 6.759355 5.667515 2.097503 5.202735 39 H 4.219766 8.374950 6.922466 4.469758 7.328851 36 37 38 39 36 H 0.000000 37 H 2.391449 0.000000 38 H 4.031776 5.417197 0.000000 39 H 5.615142 6.922236 2.487527 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.704884 -1.083634 -0.810914 2 15 0 -4.657142 -0.110834 0.889403 3 8 0 -3.048077 -0.349261 0.633238 4 8 0 -1.130699 -1.239355 -0.821872 5 8 0 -3.173928 -2.586825 -0.596274 6 8 0 -5.039371 1.061556 -0.110712 7 8 0 -4.723418 0.631355 2.299120 8 8 0 1.620435 3.217168 0.911914 9 8 0 0.155992 3.014964 -1.266601 10 8 0 1.115513 0.096006 0.501470 11 8 0 -3.327231 -0.282535 -1.902522 12 8 0 -5.364661 -1.416752 0.792386 13 8 0 3.229445 0.062674 -1.637357 14 8 0 6.756939 -2.188648 0.197674 15 7 0 3.467792 0.149331 0.655799 16 7 0 4.974673 -1.045783 -0.666968 17 6 0 -0.283134 -0.227280 -1.429808 18 6 0 2.222366 0.912193 0.831975 19 6 0 0.227217 0.762164 -0.399289 20 6 0 2.101997 2.225189 0.026373 21 6 0 1.028457 1.907087 -1.043409 22 6 0 3.842834 -0.259806 -0.628266 23 6 0 5.777729 -1.494703 0.407693 24 6 0 4.180897 -0.266289 1.765888 25 6 0 5.286929 -1.036292 1.698329 26 1 0 -4.067068 -2.585151 -0.172412 27 1 0 -4.637569 0.865737 -0.993575 28 1 0 -4.972160 0.008467 3.002745 29 1 0 0.927732 3.696063 0.416219 30 1 0 0.477667 3.509610 -2.035690 31 1 0 5.260639 -1.343304 -1.593461 32 1 0 -0.843121 0.296330 -2.210271 33 1 0 0.555089 -0.772726 -1.865927 34 1 0 2.191068 1.175026 1.893513 35 1 0 -0.612799 1.193593 0.162069 36 1 0 3.061336 2.522134 -0.415707 37 1 0 1.504953 1.580788 -1.968307 38 1 0 3.783921 0.083452 2.712538 39 1 0 5.824191 -1.334188 2.588495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3782566 0.0841731 0.0795329 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2827.2694401976 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45976210 A.U. after 10 cycles Convg = 0.3663D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000516663 RMS 0.000072642 Step number 63 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.59D+00 RLast= 3.57D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00165 0.00335 0.00346 0.00402 0.00476 Eigenvalues --- 0.00571 0.00658 0.01036 0.01165 0.01206 Eigenvalues --- 0.01546 0.01936 0.02149 0.02462 0.02610 Eigenvalues --- 0.02650 0.02672 0.02810 0.02847 0.02989 Eigenvalues --- 0.03478 0.03574 0.04258 0.04581 0.05260 Eigenvalues --- 0.05433 0.05495 0.05742 0.05806 0.06133 Eigenvalues --- 0.06502 0.06765 0.07459 0.07820 0.08022 Eigenvalues --- 0.08764 0.11141 0.12153 0.13886 0.14224 Eigenvalues --- 0.14302 0.15168 0.15486 0.15686 0.15874 Eigenvalues --- 0.15952 0.16002 0.16033 0.16298 0.16578 Eigenvalues --- 0.16685 0.16823 0.17673 0.17776 0.18962 Eigenvalues --- 0.18992 0.20136 0.21429 0.21986 0.22435 Eigenvalues --- 0.22756 0.23167 0.23610 0.24030 0.24617 Eigenvalues --- 0.24877 0.25276 0.25655 0.26860 0.28191 Eigenvalues --- 0.28754 0.30957 0.33624 0.33918 0.34255 Eigenvalues --- 0.34319 0.34577 0.34864 0.35521 0.36321 Eigenvalues --- 0.37893 0.38975 0.41404 0.44097 0.45989 Eigenvalues --- 0.48540 0.49229 0.49882 0.51216 0.51674 Eigenvalues --- 0.52231 0.52668 0.53895 0.54998 0.57753 Eigenvalues --- 0.61040 0.61892 0.63147 0.66658 0.72381 Eigenvalues --- 0.75217 0.77064 0.77934 0.82060 0.90777 Eigenvalues --- 0.93941 0.95267 0.98442 0.99989 1.02045 Eigenvalues --- 1.092511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.73986 -0.02558 -0.90981 0.16519 -0.03711 DIIS coeff's: 0.07636 -0.00055 -0.01346 0.00970 0.01386 DIIS coeff's: -0.00066 -0.00686 -0.01093 Cosine: 0.927 > 0.500 Length: 1.193 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00961950 RMS(Int)= 0.00003582 Iteration 2 RMS(Cart)= 0.00004703 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12957 -0.00029 0.00119 0.00001 0.00120 3.13078 R2 2.98937 -0.00052 -0.00147 -0.00025 -0.00173 2.98764 R3 3.00321 -0.00011 0.00049 -0.00006 0.00043 3.00364 R4 2.81606 0.00018 -0.00001 0.00013 0.00012 2.81619 R5 3.11178 0.00011 0.00020 0.00001 0.00021 3.11198 R6 3.00034 0.00006 -0.00010 -0.00008 -0.00018 3.00016 R7 3.01323 0.00019 0.00031 -0.00008 0.00023 3.01347 R8 2.81272 -0.00005 0.00020 0.00002 0.00023 2.81295 R9 2.74645 -0.00003 -0.00034 -0.00003 -0.00037 2.74608 R10 1.86821 -0.00005 -0.00033 0.00018 -0.00015 1.86806 R11 1.87001 0.00025 0.00085 0.00011 0.00095 1.87096 R12 1.83698 0.00007 -0.00007 0.00006 -0.00001 1.83697 R13 2.67255 0.00000 -0.00051 0.00041 -0.00010 2.67244 R14 1.84661 -0.00004 0.00010 -0.00005 0.00005 1.84666 R15 2.69801 -0.00002 -0.00005 -0.00010 -0.00015 2.69786 R16 1.83181 -0.00001 0.00013 -0.00002 0.00011 1.83193 R17 2.67282 -0.00000 0.00019 0.00017 0.00036 2.67318 R18 2.70185 0.00001 -0.00089 0.00027 -0.00062 2.70122 R19 2.31328 -0.00002 -0.00004 0.00001 -0.00003 2.31325 R20 2.30246 -0.00000 0.00012 -0.00003 0.00009 2.30255 R21 2.77994 0.00001 -0.00059 0.00011 -0.00048 2.77946 R22 2.64350 0.00003 0.00024 -0.00001 0.00023 2.64373 R23 2.61408 0.00001 0.00030 -0.00007 0.00024 2.61432 R24 2.60503 0.00000 -0.00036 0.00012 -0.00024 2.60479 R25 2.67336 0.00001 -0.00029 0.00005 -0.00024 2.67312 R26 1.91664 0.00003 -0.00010 0.00007 -0.00003 1.91661 R27 2.86680 -0.00003 0.00028 -0.00021 0.00007 2.86687 R28 2.06739 0.00000 -0.00007 0.00008 0.00001 2.06740 R29 2.06173 0.00001 -0.00003 0.00002 -0.00001 2.06173 R30 2.91988 0.00008 0.00012 0.00005 0.00016 2.92005 R31 2.06744 -0.00000 -0.00014 0.00006 -0.00008 2.06735 R32 2.90780 -0.00003 0.00038 -0.00031 0.00008 2.90788 R33 2.07602 -0.00002 0.00019 -0.00008 0.00012 2.07613 R34 2.92640 0.00010 0.00032 -0.00009 0.00023 2.92662 R35 2.07349 -0.00001 0.00026 -0.00021 0.00005 2.07354 R36 2.06054 -0.00002 0.00008 -0.00006 0.00003 2.06057 R37 2.74938 0.00003 -0.00040 0.00018 -0.00022 2.74917 R38 2.54992 0.00001 -0.00000 0.00000 0.00000 2.54993 R39 2.04933 0.00003 -0.00017 0.00009 -0.00008 2.04925 R40 2.04387 0.00003 -0.00012 0.00007 -0.00005 2.04382 A1 1.82959 -0.00001 0.00050 -0.00025 0.00025 1.82983 A2 1.81367 0.00028 -0.00059 0.00026 -0.00033 1.81334 A3 1.89004 -0.00018 -0.00026 0.00003 -0.00024 1.88980 A4 1.77371 -0.00012 0.00029 0.00003 0.00032 1.77403 A5 2.05266 0.00011 -0.00054 0.00048 -0.00006 2.05260 A6 2.07619 -0.00004 0.00061 -0.00055 0.00007 2.07626 A7 1.81746 -0.00021 0.00022 -0.00031 -0.00010 1.81736 A8 1.81888 -0.00002 -0.00011 -0.00060 -0.00071 1.81816 A9 1.90425 0.00020 0.00004 0.00021 0.00025 1.90450 A10 1.77541 0.00009 0.00106 0.00037 0.00143 1.77684 A11 2.08562 -0.00004 -0.00084 0.00053 -0.00031 2.08531 A12 2.03337 -0.00004 -0.00024 -0.00035 -0.00059 2.03278 A13 1.98489 -0.00004 -0.00147 0.00028 -0.00119 1.98370 A14 2.11143 0.00017 0.00077 0.00041 0.00118 2.11261 A15 1.89963 0.00004 -0.00040 -0.00009 -0.00049 1.89914 A16 1.89454 -0.00010 -0.00111 0.00055 -0.00056 1.89398 A17 1.93084 -0.00002 -0.00071 -0.00028 -0.00099 1.92985 A18 1.84159 0.00006 -0.00007 0.00040 0.00033 1.84192 A19 1.89358 -0.00002 0.00004 -0.00034 -0.00030 1.89329 A20 1.94395 0.00004 0.00043 -0.00009 0.00038 1.94432 A21 2.08125 -0.00005 0.00037 -0.00023 0.00015 2.08140 A22 2.08993 0.00005 -0.00019 0.00013 -0.00006 2.08987 A23 2.10661 -0.00000 -0.00028 0.00008 -0.00020 2.10640 A24 2.24680 -0.00000 0.00001 -0.00000 0.00001 2.24681 A25 2.00909 0.00001 0.00004 0.00002 0.00006 2.00915 A26 2.02727 -0.00001 -0.00005 -0.00002 -0.00006 2.02721 A27 1.94575 -0.00009 -0.00086 -0.00005 -0.00091 1.94484 A28 1.91049 0.00004 0.00004 0.00031 0.00034 1.91083 A29 1.84119 0.00005 0.00050 0.00014 0.00064 1.84183 A30 1.92265 0.00004 -0.00056 0.00025 -0.00031 1.92234 A31 1.91680 -0.00001 0.00088 -0.00031 0.00057 1.91737 A32 1.92556 -0.00002 0.00006 -0.00035 -0.00030 1.92526 A33 1.91271 0.00004 0.00053 -0.00014 0.00039 1.91310 A34 1.88343 -0.00002 -0.00026 0.00001 -0.00024 1.88319 A35 1.92088 -0.00001 -0.00065 0.00011 -0.00054 1.92034 A36 2.03105 -0.00002 0.00001 0.00020 0.00020 2.03125 A37 1.83900 0.00000 -0.00009 0.00022 0.00013 1.83913 A38 1.87498 0.00002 0.00040 -0.00040 0.00000 1.87498 A39 1.91037 0.00002 0.00077 -0.00002 0.00075 1.91112 A40 1.86177 -0.00000 0.00032 -0.00010 0.00024 1.86201 A41 1.91358 -0.00000 0.00012 -0.00001 0.00011 1.91369 A42 1.95639 -0.00002 0.00024 -0.00029 -0.00006 1.95633 A43 1.92411 -0.00001 -0.00131 0.00028 -0.00103 1.92308 A44 1.89637 0.00002 -0.00009 0.00014 0.00005 1.89641 A45 1.87140 0.00002 -0.00000 0.00040 0.00039 1.87180 A46 1.91834 0.00003 0.00004 0.00010 0.00014 1.91848 A47 1.93924 -0.00004 -0.00003 -0.00029 -0.00032 1.93892 A48 1.81278 -0.00003 0.00014 -0.00014 0.00001 1.81279 A49 1.95188 -0.00000 0.00006 -0.00028 -0.00023 1.95165 A50 1.96424 0.00003 -0.00019 0.00024 0.00004 1.96429 A51 1.90140 -0.00004 -0.00017 -0.00050 -0.00068 1.90072 A52 1.95220 0.00004 0.00041 0.00002 0.00043 1.95263 A53 1.94620 0.00000 -0.00038 0.00034 -0.00004 1.94616 A54 1.79737 0.00002 -0.00011 0.00020 0.00011 1.79748 A55 1.93902 -0.00001 -0.00002 -0.00009 -0.00011 1.93891 A56 1.92250 -0.00001 0.00029 -0.00000 0.00028 1.92278 A57 2.14752 -0.00002 -0.00028 0.00007 -0.00021 2.14732 A58 2.13942 0.00002 0.00017 -0.00004 0.00012 2.13954 A59 1.99616 0.00001 0.00011 -0.00003 0.00008 1.99624 A60 2.10135 -0.00000 -0.00011 0.00005 -0.00006 2.10129 A61 2.21865 0.00001 -0.00006 0.00000 -0.00006 2.21859 A62 1.96319 -0.00001 0.00017 -0.00006 0.00011 1.96330 A63 2.15774 -0.00001 -0.00002 -0.00002 -0.00004 2.15769 A64 1.99864 -0.00001 0.00010 -0.00009 0.00000 1.99864 A65 2.12679 0.00001 -0.00008 0.00012 0.00004 2.12683 A66 2.09523 0.00001 -0.00001 0.00003 0.00001 2.09524 A67 2.06661 -0.00001 0.00018 -0.00009 0.00009 2.06671 A68 2.12132 -0.00000 -0.00017 0.00006 -0.00011 2.12121 D1 -3.11796 -0.00004 -0.00215 -0.00015 -0.00229 -3.12025 D2 -1.26300 -0.00008 -0.00187 -0.00010 -0.00198 -1.26497 D3 0.96038 -0.00006 -0.00164 -0.00058 -0.00223 0.95815 D4 -1.62525 0.00021 -0.00047 0.00217 0.00170 -1.62354 D5 2.77357 -0.00005 -0.00008 0.00195 0.00187 2.77544 D6 0.47473 0.00004 -0.00076 0.00231 0.00155 0.47628 D7 0.80079 -0.00007 0.00239 -0.00121 0.00118 0.80197 D8 2.69747 -0.00004 0.00284 -0.00139 0.00145 2.69892 D9 -1.30128 -0.00003 0.00282 -0.00111 0.00171 -1.29958 D10 -1.26152 0.00013 0.00049 0.00006 0.00055 -1.26097 D11 -3.11604 0.00012 -0.00070 -0.00003 -0.00072 -3.11676 D12 0.98384 0.00007 -0.00037 0.00063 0.00026 0.98411 D13 0.79794 0.00004 0.00366 0.00024 0.00389 0.80183 D14 2.68482 -0.00002 0.00395 -0.00038 0.00357 2.68839 D15 -1.33173 -0.00003 0.00396 -0.00013 0.00384 -1.32789 D16 -1.77430 -0.00025 -0.01491 -0.00653 -0.02145 -1.79575 D17 2.62309 -0.00004 -0.01546 -0.00614 -0.02160 2.60149 D18 0.32426 -0.00003 -0.01508 -0.00691 -0.02199 0.30228 D19 1.66793 0.00011 0.00435 0.00335 0.00771 1.67563 D20 -0.46371 0.00010 0.00561 0.00286 0.00847 -0.45524 D21 -2.53547 0.00008 0.00524 0.00304 0.00829 -2.52718 D22 -2.36570 0.00003 0.00407 0.00170 0.00577 -2.35994 D23 -0.40606 0.00001 0.00425 0.00180 0.00606 -0.40000 D24 1.77972 0.00004 0.00402 0.00197 0.00599 1.78570 D25 -2.62881 -0.00003 -0.00678 -0.00234 -0.00911 -2.63792 D26 1.67911 -0.00004 -0.00678 -0.00230 -0.00909 1.67002 D27 -0.48245 -0.00006 -0.00717 -0.00257 -0.00975 -0.49220 D28 -2.27792 0.00005 0.00099 -0.00000 0.00098 -2.27693 D29 -0.05041 0.00003 0.00118 0.00016 0.00134 -0.04907 D30 1.99065 0.00003 0.00116 -0.00025 0.00091 1.99156 D31 2.45119 -0.00004 -0.00063 -0.00043 -0.00106 2.45013 D32 0.33098 -0.00002 -0.00155 -0.00001 -0.00155 0.32942 D33 -1.71937 -0.00004 -0.00168 -0.00011 -0.00180 -1.72117 D34 1.14801 0.00001 -0.00012 0.00080 0.00068 1.14869 D35 -0.99420 0.00003 -0.00021 0.00075 0.00054 -0.99366 D36 -3.06901 0.00002 -0.00066 0.00098 0.00032 -3.06869 D37 -1.88294 0.00000 0.00092 0.00097 0.00189 -1.88105 D38 2.25804 0.00002 0.00082 0.00093 0.00174 2.25978 D39 0.18322 0.00000 0.00038 0.00115 0.00153 0.18475 D40 0.08872 0.00000 0.00077 0.00002 0.00079 0.08950 D41 -3.06646 -0.00002 0.00076 -0.00010 0.00066 -3.06580 D42 3.11858 0.00002 -0.00027 -0.00015 -0.00042 3.11816 D43 -0.03659 -0.00000 -0.00027 -0.00027 -0.00054 -0.03714 D44 3.07006 0.00000 -0.00009 -0.00038 -0.00047 3.06959 D45 -0.07881 0.00001 -0.00056 0.00013 -0.00042 -0.07923 D46 0.04074 -0.00001 0.00092 -0.00019 0.00073 0.04147 D47 -3.10813 0.00000 0.00045 0.00033 0.00078 -3.10735 D48 -3.14013 -0.00001 -0.00063 -0.00011 -0.00074 -3.14087 D49 0.01498 0.00001 -0.00062 0.00001 -0.00061 0.01436 D50 -0.00612 -0.00002 0.00133 -0.00032 0.00100 -0.00512 D51 -3.13420 0.00000 0.00133 -0.00021 0.00112 -3.13307 D52 -3.13889 -0.00001 0.00153 -0.00090 0.00063 -3.13827 D53 0.00494 -0.00001 0.00083 0.00062 0.00145 0.00639 D54 0.01035 -0.00000 -0.00044 -0.00068 -0.00113 0.00922 D55 -3.12900 0.00000 -0.00114 0.00084 -0.00030 -3.12931 D56 1.16339 -0.00000 0.00190 -0.00173 0.00016 1.16355 D57 -3.05771 -0.00001 0.00295 -0.00205 0.00090 -3.05680 D58 -0.94284 -0.00001 0.00208 -0.00188 0.00020 -0.94264 D59 -2.99519 0.00002 0.00098 -0.00120 -0.00023 -2.99542 D60 -0.93310 0.00000 0.00202 -0.00152 0.00051 -0.93259 D61 1.18176 0.00001 0.00116 -0.00135 -0.00019 1.18157 D62 -0.87085 0.00000 0.00125 -0.00168 -0.00043 -0.87128 D63 1.19124 -0.00001 0.00230 -0.00200 0.00031 1.19155 D64 -2.97708 -0.00000 0.00143 -0.00183 -0.00039 -2.97747 D65 1.78538 0.00001 -0.00022 0.00001 -0.00021 1.78517 D66 -0.24524 -0.00002 -0.00033 -0.00022 -0.00055 -0.24578 D67 -2.36791 -0.00002 -0.00022 -0.00026 -0.00048 -2.36839 D68 -2.34039 0.00002 0.00028 -0.00003 0.00025 -2.34014 D69 1.91218 -0.00000 0.00017 -0.00025 -0.00008 1.91210 D70 -0.21050 -0.00001 0.00028 -0.00030 -0.00002 -0.21052 D71 -0.28523 0.00003 0.00047 0.00008 0.00055 -0.28468 D72 -2.31585 0.00000 0.00036 -0.00014 0.00021 -2.31563 D73 1.84466 -0.00001 0.00047 -0.00019 0.00027 1.84494 D74 -2.53914 -0.00003 0.00099 -0.00010 0.00088 -2.53826 D75 -0.46429 0.00000 0.00133 -0.00020 0.00113 -0.46316 D76 1.59339 0.00000 0.00160 -0.00013 0.00147 1.59486 D77 1.65332 -0.00003 -0.00030 0.00016 -0.00015 1.65317 D78 -2.55501 0.00000 0.00004 0.00006 0.00010 -2.55491 D79 -0.49733 -0.00000 0.00030 0.00013 0.00044 -0.49689 D80 -0.47745 -0.00002 0.00126 -0.00010 0.00116 -0.47629 D81 1.59740 0.00001 0.00160 -0.00019 0.00141 1.59881 D82 -2.62810 0.00001 0.00187 -0.00012 0.00175 -2.62635 D83 0.46178 -0.00003 -0.00081 -0.00061 -0.00142 0.46036 D84 -1.57732 -0.00001 -0.00074 -0.00015 -0.00089 -1.57820 D85 2.63661 -0.00001 -0.00080 -0.00015 -0.00095 2.63565 D86 2.45919 -0.00001 -0.00072 -0.00018 -0.00090 2.45829 D87 0.42009 0.00001 -0.00065 0.00028 -0.00037 0.41972 D88 -1.64918 0.00001 -0.00071 0.00028 -0.00043 -1.64961 D89 -1.70959 -0.00003 -0.00067 -0.00048 -0.00114 -1.71074 D90 2.53449 -0.00000 -0.00060 -0.00001 -0.00061 2.53388 D91 0.46523 0.00000 -0.00065 -0.00002 -0.00067 0.46455 D92 3.14018 0.00000 -0.00090 0.00061 -0.00028 3.13990 D93 -0.00945 0.00000 -0.00129 0.00092 -0.00037 -0.00982 D94 -0.00384 -0.00000 -0.00014 -0.00103 -0.00117 -0.00501 D95 3.12972 -0.00000 -0.00053 -0.00073 -0.00126 3.12845 D96 -0.01851 0.00001 -0.00069 0.00090 0.00021 -0.01830 D97 3.13138 0.00001 -0.00028 0.00058 0.00030 3.13168 D98 3.13087 -0.00000 -0.00019 0.00034 0.00016 3.13103 D99 -0.00242 -0.00000 0.00022 0.00003 0.00025 -0.00217 Item Value Threshold Converged? Maximum Force 0.000517 0.002500 YES RMS Force 0.000073 0.001667 YES Maximum Displacement 0.062904 0.010000 NO RMS Displacement 0.009622 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.765186 0.000000 3 O 1.656735 1.646791 0.000000 4 O 1.580992 4.078259 2.566351 0.000000 5 O 1.589456 3.246634 2.556571 2.457703 0.000000 6 O 3.245547 1.587617 2.551214 4.588357 4.126557 7 O 4.084773 1.594658 2.557510 5.113218 4.597521 8 O 6.344549 7.116271 5.888560 5.516816 7.679813 9 O 5.021027 6.128497 5.016144 4.464971 6.552324 10 O 4.211894 5.799227 4.197856 2.928817 5.176189 11 O 1.490261 3.094944 2.552315 2.627533 2.653516 12 O 3.122990 1.488548 2.556080 4.534632 2.846140 13 O 6.100959 8.287471 6.693193 4.623916 7.007024 14 O 9.578315 11.631951 9.994264 8.008760 9.965031 15 N 6.465684 8.143682 6.544314 5.025355 7.289428 16 N 7.680327 9.808758 8.164321 6.109801 8.289357 17 C 2.642112 4.950897 3.451616 1.453162 3.823844 18 C 5.568464 6.967278 5.432347 4.313406 6.587590 19 C 3.492494 5.131129 3.613277 2.454430 4.777845 20 C 5.899349 7.211184 5.795256 4.813359 7.168438 21 C 4.791724 6.337235 4.953179 3.821767 6.169834 22 C 6.602661 8.643140 7.013145 5.072833 7.390409 23 C 8.579187 10.547380 8.911560 7.020639 9.068826 24 C 7.399370 8.896481 7.328319 5.986576 8.061829 25 C 8.377203 10.032721 8.441114 6.896009 8.897214 26 H 2.125311 2.756993 2.586053 3.294370 0.988537 27 H 2.749615 2.121125 2.579715 4.091083 3.770077 28 H 4.575719 2.139459 3.082032 5.573926 4.792947 29 H 6.129445 6.778583 5.675587 5.484932 7.569601 30 H 5.727030 6.929490 5.868086 5.161750 7.257265 31 H 8.007026 10.303400 8.665399 6.438833 8.580614 32 H 2.706195 4.924710 3.650532 2.090217 4.045747 33 H 3.438499 5.931517 4.406169 2.037386 4.335607 34 H 6.037609 7.055515 5.611577 4.922736 7.009199 35 H 3.246360 4.317015 2.924149 2.672936 4.629585 36 H 6.815296 8.265753 6.836613 5.646329 8.063129 37 H 5.115288 6.999050 5.587594 4.026211 6.414658 38 H 7.478159 8.653957 7.166197 6.194477 8.150014 39 H 9.185207 10.702608 9.149130 7.744193 9.620390 6 7 8 9 10 6 O 0.000000 7 O 2.469691 0.000000 8 O 7.090142 7.001430 0.000000 9 O 5.670081 6.491284 2.633120 0.000000 10 O 6.270360 6.145407 3.188442 3.544165 0.000000 11 O 2.816055 4.519523 6.695520 4.847726 5.072349 12 O 2.657491 2.621980 8.392194 7.371820 6.668078 13 O 8.468640 8.899606 4.362691 4.277867 3.008732 14 O 12.245942 12.024560 7.491350 8.532298 6.094135 15 N 8.600744 8.384772 3.590354 4.782902 2.358206 16 N 10.252516 10.292681 5.649603 6.330367 4.191052 17 C 5.097890 5.860690 4.580225 3.275206 2.406758 18 C 7.337189 7.120161 2.383989 3.618791 1.414587 19 C 5.288833 5.644652 3.113324 2.414425 1.429425 20 C 7.246715 7.377701 1.414197 2.466660 2.394234 21 C 6.200038 6.775567 2.427116 1.427647 2.382049 22 C 8.999821 9.108712 4.404599 4.972673 2.974251 23 C 11.134445 10.897367 6.304127 7.399207 4.926994 24 C 9.516077 8.985981 4.407715 6.013905 3.335111 25 C 10.703165 10.186874 5.671312 7.178879 4.484482 26 H 3.775295 4.108671 8.200778 7.099489 5.874963 27 H 0.990069 3.304263 6.970205 5.266757 6.004257 28 H 3.283537 0.972081 7.647929 7.322456 6.610073 29 H 6.553318 6.700322 0.977211 1.972236 3.602877 30 H 6.336179 7.351420 3.168758 0.969415 4.300318 31 H 10.681585 10.907809 6.350070 6.720395 4.863185 32 H 4.744315 5.950626 4.934634 3.045061 3.351171 33 H 6.138545 6.869720 4.978158 3.855505 2.584654 34 H 7.522105 6.967918 2.337018 4.184722 2.063460 35 H 4.446753 4.671130 3.107633 2.438092 2.075157 36 H 8.244804 8.467396 2.078654 3.068171 3.242561 37 H 6.820186 7.608989 3.314718 2.090117 2.908583 38 H 9.332756 8.558411 4.213717 6.131423 3.464422 39 H 11.460836 10.756048 6.419745 8.118707 5.344392 11 12 13 14 15 11 O 0.000000 12 O 3.560670 0.000000 13 O 6.571063 9.055929 0.000000 14 O 10.472782 12.167057 4.569194 0.000000 15 N 7.277815 8.979490 2.307102 4.061356 0.000000 16 N 8.426168 10.453222 2.283842 2.286857 2.334301 17 C 3.081832 5.671706 3.531205 7.486132 4.308052 18 C 6.309112 7.945474 2.798789 5.529649 1.470828 19 C 4.006109 6.122411 3.322197 7.189571 3.462387 20 C 6.292784 8.348932 2.951641 6.417358 2.563370 21 C 4.957417 7.437781 2.932362 7.150625 3.453646 22 C 7.283166 9.393360 1.224119 3.590704 1.399001 23 C 9.470288 11.156127 3.619407 1.218457 2.846054 24 C 8.360533 9.673478 3.549036 3.576360 1.383439 25 C 9.368444 10.705682 4.070252 2.395906 2.408782 26 H 2.972885 1.995730 7.899364 10.834755 8.058731 27 H 1.961308 2.986027 7.934526 11.859707 8.311994 28 H 5.182694 2.654613 9.446600 12.295670 8.795175 29 H 6.280467 8.118406 4.765852 8.286575 4.368542 30 H 5.387127 8.150313 4.428989 8.767811 5.239860 31 H 8.655172 10.893747 2.470758 2.482044 3.240659 32 H 2.569033 5.687490 4.119420 8.349568 5.178342 33 H 3.909361 6.520031 2.812407 6.687010 3.961891 34 H 6.865130 8.075203 3.844709 5.919122 2.052655 35 H 3.727993 5.462586 4.391314 8.108759 4.241453 36 H 7.140911 9.384622 2.750010 6.019056 2.635019 37 H 5.181950 7.987002 2.321664 6.818507 3.576628 38 H 8.491648 9.478894 4.385153 4.508319 2.082015 39 H 10.249672 11.341918 5.151739 2.704778 3.389544 16 17 18 19 20 16 N 0.000000 17 C 5.374750 0.000000 18 C 3.695173 3.562827 0.000000 19 C 5.086526 1.517083 2.349469 0.000000 20 C 4.408361 3.718237 1.545222 2.416102 0.000000 21 C 4.943154 2.534792 2.435806 1.538781 1.548703 22 C 1.378394 4.203100 2.476233 3.764103 3.103925 23 C 1.414554 6.457829 4.314057 6.045122 5.243658 24 C 2.675153 5.489259 2.469024 4.622900 3.682437 25 C 2.385727 6.438107 3.733257 5.764122 4.856233 26 H 9.183191 4.632323 7.267943 5.450837 7.827267 27 H 9.807835 4.508282 7.112087 4.910223 6.962512 28 H 10.685950 6.467615 7.600355 6.276365 8.011350 29 H 6.327859 4.499615 3.096879 3.122189 1.922270 30 H 6.545632 3.865392 4.241936 3.208953 2.918533 31 H 1.014226 5.657061 4.494458 5.584934 5.033309 32 H 6.165931 1.094022 4.362495 2.154408 4.170648 33 H 4.587056 1.091019 3.592205 2.148561 3.868729 34 H 4.385849 4.374392 1.093996 3.047151 2.144105 35 H 6.076313 2.158411 2.927910 1.098642 2.908406 36 H 4.056520 4.446640 2.202770 3.336251 1.097268 37 H 4.542867 2.599062 2.967612 2.182757 2.179876 38 H 3.756827 5.812486 2.580954 4.773618 3.826080 39 H 3.376691 7.392333 4.593735 6.680756 5.753115 21 22 23 24 25 21 C 0.000000 22 C 3.576266 0.000000 23 C 6.019433 2.518112 0.000000 24 C 4.749318 2.417986 2.429636 0.000000 25 C 5.858115 2.846207 1.454798 1.349362 0.000000 26 H 6.849781 8.256764 9.919745 8.783429 9.662087 27 H 5.767307 8.566352 10.775536 9.320844 10.466625 28 H 7.495807 9.566666 11.197140 9.279666 10.434618 29 H 2.310179 5.023770 7.104376 5.301545 6.561142 30 H 1.963464 5.244923 7.686878 6.511255 7.596836 31 H 5.364710 2.028643 2.072253 3.689298 3.306016 32 H 2.730596 4.976579 7.340373 6.430806 7.390002 33 H 2.843502 3.550646 5.741012 5.156503 5.929076 34 H 3.242448 3.338647 4.711445 2.460325 3.809530 35 H 2.157884 4.753260 6.937221 5.261740 6.491481 36 H 2.214855 2.897166 4.918829 3.714307 4.700543 37 H 1.090406 3.264040 5.776483 4.952267 5.882694 38 H 5.002863 3.358981 3.431807 1.084419 2.131064 39 H 6.833625 3.927687 2.187132 2.125360 1.081543 26 27 28 29 30 26 H 0.000000 27 H 3.591919 0.000000 28 H 4.200772 4.099318 0.000000 29 H 8.045836 6.414821 7.434120 0.000000 30 H 7.833195 5.859211 8.209098 2.494405 0.000000 31 H 9.514971 10.158342 11.327884 6.943632 6.828546 32 H 4.780494 4.017310 6.658057 4.644377 3.483574 33 H 5.244282 5.508878 7.420900 5.030468 4.290845 34 H 7.590125 7.438403 7.378192 3.181668 4.877499 35 H 5.132234 4.213818 5.351531 2.946942 3.374334 36 H 8.773881 7.905846 9.107896 2.575609 3.201453 37 H 7.185323 6.260117 8.326487 3.239348 2.187961 38 H 8.779113 9.249500 8.803224 5.146147 6.721654 39 H 10.342346 11.285072 10.930406 7.349048 8.567325 31 32 33 34 35 31 H 0.000000 32 H 6.349693 0.000000 33 H 4.747906 1.793260 0.000000 34 H 5.284170 5.178719 4.539984 0.000000 35 H 6.634510 2.545675 3.056520 3.296762 0.000000 36 H 4.600244 4.838834 4.386845 2.811520 3.950355 37 H 4.775152 2.686356 2.540520 3.943667 3.028506 38 H 4.770476 6.758358 5.667072 2.097669 5.203058 39 H 4.219573 8.373354 6.921202 4.469762 7.328625 36 37 38 39 36 H 0.000000 37 H 2.391771 0.000000 38 H 4.033271 5.418055 0.000000 39 H 5.616640 6.923051 2.487431 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.703721 -1.090103 -0.801605 2 15 0 -4.664294 -0.105406 0.881482 3 8 0 -3.053418 -0.342429 0.634872 4 8 0 -1.129858 -1.239946 -0.807534 5 8 0 -3.168198 -2.592859 -0.572790 6 8 0 -5.044734 1.055822 -0.132098 7 8 0 -4.737661 0.649090 2.284439 8 8 0 1.626372 3.221494 0.905362 9 8 0 0.154820 3.011348 -1.268044 10 8 0 1.119192 0.099007 0.506601 11 8 0 -3.326515 -0.301998 -1.902468 12 8 0 -5.368626 -1.413867 0.794179 13 8 0 3.229239 0.059849 -1.637843 14 8 0 6.758953 -2.188972 0.195584 15 7 0 3.472151 0.152154 0.654578 16 7 0 4.975329 -1.047762 -0.668153 17 6 0 -0.283314 -0.230802 -1.421270 18 6 0 2.227564 0.915739 0.831432 19 6 0 0.229375 0.761631 -0.394738 20 6 0 2.105169 2.226302 0.022016 21 6 0 1.028796 1.904915 -1.044104 22 6 0 3.844376 -0.260741 -0.629233 23 6 0 5.780454 -1.494029 0.405897 24 6 0 4.186886 -0.261869 1.764372 25 6 0 5.292168 -1.032914 1.696395 26 1 0 -4.062808 -2.589486 -0.152235 27 1 0 -4.641060 0.849666 -1.012316 28 1 0 -5.006861 0.035429 2.988636 29 1 0 0.928662 3.695600 0.412039 30 1 0 0.479002 3.508748 -2.034376 31 1 0 5.259804 -1.347124 -1.594496 32 1 0 -0.844832 0.290879 -2.201931 33 1 0 0.553526 -0.777826 -1.858060 34 1 0 2.198779 1.181840 1.892182 35 1 0 -0.610177 1.194377 0.166421 36 1 0 3.063498 2.521602 -0.423405 37 1 0 1.502651 1.576105 -1.969485 38 1 0 3.791813 0.090032 2.710969 39 1 0 5.830500 -1.329657 2.586269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3788561 0.0840855 0.0793994 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2826.8191563366 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45977069 A.U. after 10 cycles Convg = 0.4168D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000527903 RMS 0.000068953 Step number 64 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 4.61D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00170 0.00303 0.00344 0.00362 0.00474 Eigenvalues --- 0.00574 0.00662 0.00943 0.01150 0.01205 Eigenvalues --- 0.01523 0.01899 0.02182 0.02461 0.02609 Eigenvalues --- 0.02646 0.02673 0.02802 0.02845 0.03024 Eigenvalues --- 0.03479 0.03570 0.04273 0.04578 0.05275 Eigenvalues --- 0.05446 0.05494 0.05744 0.05807 0.06147 Eigenvalues --- 0.06503 0.06757 0.07474 0.07816 0.08014 Eigenvalues --- 0.08764 0.11122 0.12146 0.13794 0.14191 Eigenvalues --- 0.14310 0.15083 0.15311 0.15684 0.15858 Eigenvalues --- 0.15964 0.16005 0.16034 0.16311 0.16584 Eigenvalues --- 0.16696 0.16848 0.17682 0.17775 0.18968 Eigenvalues --- 0.19001 0.20161 0.21542 0.22132 0.22439 Eigenvalues --- 0.22753 0.23258 0.23633 0.24128 0.24551 Eigenvalues --- 0.25003 0.25465 0.25608 0.26866 0.28199 Eigenvalues --- 0.28798 0.30989 0.33267 0.33694 0.34011 Eigenvalues --- 0.34271 0.34344 0.34696 0.34910 0.36865 Eigenvalues --- 0.37942 0.38987 0.40256 0.43623 0.44602 Eigenvalues --- 0.48540 0.49083 0.49508 0.50930 0.51395 Eigenvalues --- 0.51888 0.52680 0.52982 0.54981 0.57596 Eigenvalues --- 0.61057 0.61737 0.63387 0.66851 0.72390 Eigenvalues --- 0.77113 0.77688 0.78244 0.81917 0.93819 Eigenvalues --- 0.95269 0.95714 0.98855 1.00279 1.02484 Eigenvalues --- 1.091661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.62470 -0.68038 -0.24814 0.11829 0.29138 DIIS coeff's: -0.09844 0.00254 -0.01748 -0.00866 0.02004 DIIS coeff's: 0.00430 -0.00906 0.00204 -0.00113 Cosine: 0.895 > 0.500 Length: 1.480 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00480901 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13078 -0.00053 0.00027 -0.00045 -0.00018 3.13060 R2 2.98764 0.00001 -0.00109 0.00022 -0.00087 2.98677 R3 3.00364 -0.00028 -0.00044 -0.00002 -0.00046 3.00318 R4 2.81619 0.00016 0.00007 0.00007 0.00013 2.81632 R5 3.11198 0.00003 -0.00025 -0.00005 -0.00031 3.11168 R6 3.00016 0.00016 0.00032 0.00001 0.00033 3.00049 R7 3.01347 0.00013 0.00034 0.00003 0.00036 3.01383 R8 2.81295 -0.00013 -0.00002 -0.00012 -0.00014 2.81281 R9 2.74608 0.00007 -0.00014 0.00003 -0.00011 2.74596 R10 1.86806 0.00001 -0.00012 0.00002 -0.00010 1.86797 R11 1.87096 -0.00007 0.00033 -0.00013 0.00020 1.87116 R12 1.83697 0.00008 0.00008 0.00002 0.00010 1.83707 R13 2.67244 0.00002 -0.00007 0.00004 -0.00003 2.67241 R14 1.84666 -0.00006 -0.00010 0.00002 -0.00008 1.84658 R15 2.69786 0.00002 -0.00003 0.00007 0.00004 2.69790 R16 1.83193 -0.00001 -0.00003 0.00007 0.00004 1.83197 R17 2.67318 -0.00005 -0.00001 -0.00009 -0.00010 2.67309 R18 2.70122 0.00011 -0.00011 0.00025 0.00013 2.70136 R19 2.31325 0.00001 -0.00004 0.00006 0.00003 2.31327 R20 2.30255 -0.00005 0.00001 -0.00004 -0.00003 2.30252 R21 2.77946 0.00008 -0.00003 0.00017 0.00013 2.77960 R22 2.64373 -0.00002 0.00017 -0.00016 0.00001 2.64374 R23 2.61432 -0.00006 -0.00001 -0.00009 -0.00010 2.61422 R24 2.60479 0.00008 -0.00013 0.00012 -0.00000 2.60479 R25 2.67312 0.00009 -0.00000 0.00011 0.00011 2.67323 R26 1.91661 0.00005 0.00002 0.00004 0.00006 1.91667 R27 2.86687 -0.00004 -0.00009 0.00008 -0.00001 2.86686 R28 2.06740 0.00001 0.00003 0.00002 0.00005 2.06746 R29 2.06173 0.00002 0.00005 -0.00000 0.00005 2.06177 R30 2.92005 0.00008 0.00025 0.00004 0.00030 2.92034 R31 2.06735 0.00001 -0.00002 0.00002 0.00001 2.06736 R32 2.90788 -0.00004 -0.00003 0.00005 0.00002 2.90790 R33 2.07613 -0.00003 -0.00001 -0.00006 -0.00007 2.07606 R34 2.92662 0.00004 0.00022 -0.00004 0.00019 2.92681 R35 2.07354 -0.00004 -0.00006 -0.00005 -0.00011 2.07342 R36 2.06057 -0.00001 -0.00013 0.00008 -0.00005 2.06052 R37 2.74917 0.00009 -0.00006 0.00015 0.00009 2.74926 R38 2.54993 0.00000 0.00002 -0.00002 0.00000 2.54993 R39 2.04925 0.00005 0.00001 0.00006 0.00008 2.04933 R40 2.04382 0.00005 0.00002 0.00005 0.00007 2.04388 A1 1.82983 -0.00010 -0.00033 -0.00006 -0.00038 1.82945 A2 1.81334 0.00030 0.00072 0.00000 0.00073 1.81407 A3 1.88980 -0.00008 -0.00010 -0.00023 -0.00033 1.88947 A4 1.77403 -0.00012 -0.00009 0.00010 0.00001 1.77404 A5 2.05260 0.00012 0.00013 0.00033 0.00045 2.05305 A6 2.07626 -0.00009 -0.00028 -0.00015 -0.00042 2.07583 A7 1.81736 -0.00017 -0.00033 -0.00034 -0.00067 1.81669 A8 1.81816 -0.00004 -0.00057 -0.00006 -0.00063 1.81754 A9 1.90450 0.00021 0.00090 0.00015 0.00106 1.90556 A10 1.77684 0.00003 0.00066 0.00023 0.00089 1.77773 A11 2.08531 0.00000 -0.00033 0.00001 -0.00032 2.08499 A12 2.03278 -0.00006 -0.00042 -0.00005 -0.00047 2.03232 A13 1.98370 0.00022 0.00036 0.00057 0.00093 1.98463 A14 2.11261 0.00007 0.00075 0.00013 0.00088 2.11349 A15 1.89914 0.00006 0.00092 0.00009 0.00100 1.90014 A16 1.89398 -0.00007 -0.00038 0.00053 0.00015 1.89413 A17 1.92985 -0.00001 -0.00019 -0.00023 -0.00042 1.92943 A18 1.84192 0.00002 0.00016 -0.00005 0.00011 1.84203 A19 1.89329 0.00000 -0.00011 0.00006 -0.00005 1.89323 A20 1.94432 -0.00003 0.00035 -0.00015 0.00017 1.94449 A21 2.08140 -0.00009 -0.00019 0.00003 -0.00017 2.08123 A22 2.08987 0.00004 0.00022 -0.00005 0.00017 2.09004 A23 2.10640 0.00005 -0.00004 0.00011 0.00007 2.10647 A24 2.24681 -0.00002 -0.00001 -0.00002 -0.00003 2.24678 A25 2.00915 0.00001 0.00010 -0.00002 0.00007 2.00922 A26 2.02721 0.00001 -0.00009 0.00004 -0.00005 2.02716 A27 1.94484 0.00001 -0.00011 0.00001 -0.00010 1.94474 A28 1.91083 -0.00001 0.00024 -0.00033 -0.00009 1.91074 A29 1.84183 0.00001 0.00015 0.00015 0.00030 1.84213 A30 1.92234 0.00003 -0.00005 0.00005 0.00000 1.92235 A31 1.91737 -0.00003 0.00006 0.00005 0.00011 1.91748 A32 1.92526 -0.00001 -0.00030 0.00008 -0.00022 1.92504 A33 1.91310 -0.00002 0.00010 0.00003 0.00014 1.91324 A34 1.88319 0.00004 0.00001 0.00023 0.00023 1.88342 A35 1.92034 0.00000 -0.00021 0.00010 -0.00011 1.92024 A36 2.03125 -0.00002 -0.00003 -0.00008 -0.00011 2.03114 A37 1.83913 0.00001 0.00008 -0.00021 -0.00013 1.83900 A38 1.87498 -0.00000 0.00004 -0.00009 -0.00005 1.87494 A39 1.91112 -0.00001 0.00027 -0.00002 0.00025 1.91137 A40 1.86201 0.00002 0.00037 0.00015 0.00050 1.86251 A41 1.91369 -0.00001 0.00002 -0.00039 -0.00037 1.91332 A42 1.95633 -0.00005 -0.00043 -0.00008 -0.00050 1.95583 A43 1.92308 0.00003 -0.00032 0.00023 -0.00010 1.92298 A44 1.89641 0.00002 0.00013 0.00010 0.00023 1.89664 A45 1.87180 0.00002 0.00045 0.00009 0.00054 1.87233 A46 1.91848 0.00003 0.00018 0.00013 0.00031 1.91879 A47 1.93892 -0.00003 -0.00050 -0.00009 -0.00059 1.93833 A48 1.81279 -0.00003 -0.00003 -0.00003 -0.00006 1.81273 A49 1.95165 0.00000 -0.00025 -0.00009 -0.00033 1.95132 A50 1.96429 0.00002 0.00020 -0.00000 0.00020 1.96449 A51 1.90072 -0.00002 -0.00047 -0.00006 -0.00052 1.90020 A52 1.95263 0.00004 0.00043 0.00003 0.00046 1.95310 A53 1.94616 -0.00000 0.00006 -0.00026 -0.00020 1.94596 A54 1.79748 0.00001 0.00031 0.00012 0.00042 1.79790 A55 1.93891 -0.00000 -0.00014 0.00017 0.00004 1.93895 A56 1.92278 -0.00002 -0.00019 0.00004 -0.00015 1.92263 A57 2.14732 0.00000 -0.00010 0.00005 -0.00006 2.14726 A58 2.13954 0.00001 0.00008 -0.00002 0.00006 2.13960 A59 1.99624 -0.00001 0.00002 -0.00002 0.00000 1.99624 A60 2.10129 0.00002 -0.00005 0.00005 -0.00001 2.10128 A61 2.21859 0.00002 0.00003 0.00002 0.00004 2.21864 A62 1.96330 -0.00004 0.00003 -0.00006 -0.00003 1.96327 A63 2.15769 0.00001 -0.00003 0.00000 -0.00002 2.15767 A64 1.99864 -0.00002 -0.00005 -0.00002 -0.00007 1.99857 A65 2.12683 0.00001 0.00008 0.00002 0.00010 2.12693 A66 2.09524 0.00001 0.00003 -0.00000 0.00003 2.09526 A67 2.06671 -0.00002 0.00000 -0.00006 -0.00006 2.06665 A68 2.12121 0.00001 -0.00003 0.00006 0.00003 2.12124 D1 -3.12025 -0.00000 0.00135 0.00044 0.00178 -3.11847 D2 -1.26497 -0.00007 0.00139 0.00052 0.00192 -1.26305 D3 0.95815 -0.00004 0.00145 0.00021 0.00166 0.95981 D4 -1.62354 0.00015 0.00148 -0.00017 0.00131 -1.62224 D5 2.77544 -0.00010 0.00083 -0.00019 0.00064 2.77608 D6 0.47628 0.00004 0.00118 -0.00032 0.00087 0.47714 D7 0.80197 0.00000 -0.00366 -0.00065 -0.00430 0.79767 D8 2.69892 -0.00006 -0.00382 -0.00068 -0.00449 2.69443 D9 -1.29958 -0.00007 -0.00393 -0.00025 -0.00419 -1.30376 D10 -1.26097 0.00004 0.00078 0.00034 0.00112 -1.25985 D11 -3.11676 0.00008 0.00037 0.00022 0.00058 -3.11618 D12 0.98411 0.00006 0.00071 0.00022 0.00093 0.98504 D13 0.80183 0.00003 -0.00418 -0.00077 -0.00494 0.79688 D14 2.68839 -0.00005 -0.00467 -0.00086 -0.00552 2.68287 D15 -1.32789 -0.00010 -0.00488 -0.00070 -0.00559 -1.33348 D16 -1.79575 -0.00018 -0.00677 -0.00342 -0.01020 -1.80594 D17 2.60149 0.00001 -0.00647 -0.00312 -0.00959 2.59190 D18 0.30228 0.00002 -0.00629 -0.00330 -0.00959 0.29269 D19 1.67563 0.00006 0.00193 0.00073 0.00265 1.67829 D20 -0.45524 0.00003 0.00189 0.00088 0.00277 -0.45247 D21 -2.52718 0.00004 0.00204 0.00088 0.00291 -2.52427 D22 -2.35994 0.00002 0.00381 0.00124 0.00506 -2.35488 D23 -0.40000 0.00000 0.00410 0.00132 0.00541 -0.39459 D24 1.78570 0.00002 0.00413 0.00135 0.00548 1.79118 D25 -2.63792 -0.00001 -0.00357 -0.00082 -0.00440 -2.64232 D26 1.67002 -0.00002 -0.00391 -0.00095 -0.00485 1.66517 D27 -0.49220 -0.00003 -0.00402 -0.00082 -0.00484 -0.49705 D28 -2.27693 0.00003 0.00208 0.00026 0.00234 -2.27459 D29 -0.04907 0.00001 0.00211 0.00035 0.00246 -0.04661 D30 1.99156 0.00002 0.00205 0.00043 0.00248 1.99404 D31 2.45013 -0.00005 -0.00278 -0.00066 -0.00344 2.44669 D32 0.32942 0.00000 -0.00264 -0.00063 -0.00328 0.32614 D33 -1.72117 -0.00003 -0.00300 -0.00063 -0.00363 -1.72481 D34 1.14869 0.00002 0.00006 0.00030 0.00036 1.14905 D35 -0.99366 0.00001 -0.00001 0.00002 0.00002 -0.99364 D36 -3.06869 0.00001 -0.00009 0.00032 0.00023 -3.06846 D37 -1.88105 -0.00000 0.00027 -0.00060 -0.00033 -1.88138 D38 2.25978 -0.00002 0.00021 -0.00088 -0.00067 2.25911 D39 0.18475 -0.00001 0.00012 -0.00058 -0.00046 0.18429 D40 0.08950 -0.00001 0.00019 -0.00078 -0.00059 0.08892 D41 -3.06580 -0.00002 -0.00002 -0.00061 -0.00063 -3.06642 D42 3.11816 0.00001 -0.00001 0.00012 0.00012 3.11828 D43 -0.03714 0.00000 -0.00022 0.00029 0.00007 -0.03706 D44 3.06959 0.00001 -0.00013 0.00070 0.00057 3.07016 D45 -0.07923 0.00001 0.00004 0.00050 0.00054 -0.07869 D46 0.04147 -0.00001 0.00010 -0.00021 -0.00011 0.04136 D47 -3.10735 -0.00000 0.00026 -0.00041 -0.00014 -3.10749 D48 -3.14087 0.00001 -0.00017 0.00053 0.00036 -3.14051 D49 0.01436 0.00002 0.00004 0.00036 0.00040 0.01477 D50 -0.00512 -0.00002 0.00009 -0.00021 -0.00012 -0.00524 D51 -3.13307 -0.00001 0.00030 -0.00038 -0.00008 -3.13315 D52 -3.13827 0.00000 -0.00015 0.00054 0.00039 -3.13787 D53 0.00639 -0.00003 0.00023 -0.00099 -0.00076 0.00563 D54 0.00922 0.00003 -0.00041 0.00129 0.00088 0.01010 D55 -3.12931 -0.00000 -0.00003 -0.00024 -0.00027 -3.12958 D56 1.16355 -0.00000 -0.00023 -0.00055 -0.00077 1.16278 D57 -3.05680 -0.00002 0.00014 -0.00042 -0.00029 -3.05709 D58 -0.94264 -0.00001 -0.00022 -0.00019 -0.00041 -0.94305 D59 -2.99542 0.00001 -0.00002 -0.00093 -0.00095 -2.99637 D60 -0.93259 -0.00000 0.00034 -0.00080 -0.00047 -0.93306 D61 1.18157 0.00001 -0.00001 -0.00057 -0.00058 1.18099 D62 -0.87128 0.00000 -0.00039 -0.00076 -0.00115 -0.87243 D63 1.19155 -0.00001 -0.00002 -0.00064 -0.00067 1.19088 D64 -2.97747 -0.00000 -0.00038 -0.00041 -0.00079 -2.97826 D65 1.78517 0.00003 -0.00030 0.00026 -0.00004 1.78513 D66 -0.24578 0.00000 -0.00068 0.00008 -0.00059 -0.24637 D67 -2.36839 -0.00000 -0.00077 0.00015 -0.00061 -2.36901 D68 -2.34014 0.00001 -0.00018 0.00044 0.00026 -2.33988 D69 1.91210 -0.00001 -0.00056 0.00026 -0.00030 1.91180 D70 -0.21052 -0.00002 -0.00065 0.00033 -0.00032 -0.21084 D71 -0.28468 0.00001 -0.00007 0.00006 -0.00001 -0.28469 D72 -2.31563 -0.00002 -0.00045 -0.00011 -0.00056 -2.31619 D73 1.84494 -0.00002 -0.00054 -0.00005 -0.00059 1.84435 D74 -2.53826 -0.00004 0.00160 0.00055 0.00215 -2.53610 D75 -0.46316 -0.00001 0.00205 0.00061 0.00266 -0.46050 D76 1.59486 -0.00002 0.00193 0.00080 0.00274 1.59760 D77 1.65317 -0.00001 0.00129 0.00052 0.00181 1.65498 D78 -2.55491 0.00002 0.00173 0.00059 0.00232 -2.55259 D79 -0.49689 0.00001 0.00162 0.00078 0.00240 -0.49450 D80 -0.47629 -0.00003 0.00189 0.00022 0.00210 -0.47418 D81 1.59881 0.00001 0.00233 0.00029 0.00261 1.60143 D82 -2.62635 -0.00001 0.00222 0.00048 0.00269 -2.62366 D83 0.46036 -0.00002 -0.00158 -0.00058 -0.00216 0.45821 D84 -1.57820 -0.00002 -0.00141 -0.00059 -0.00200 -1.58020 D85 2.63565 -0.00001 -0.00133 -0.00087 -0.00220 2.63345 D86 2.45829 -0.00001 -0.00100 -0.00043 -0.00144 2.45685 D87 0.41972 -0.00000 -0.00083 -0.00044 -0.00128 0.41844 D88 -1.64961 0.00000 -0.00076 -0.00072 -0.00148 -1.65109 D89 -1.71074 -0.00002 -0.00121 -0.00056 -0.00177 -1.71251 D90 2.53388 -0.00001 -0.00104 -0.00057 -0.00161 2.53227 D91 0.46455 -0.00000 -0.00097 -0.00085 -0.00181 0.46274 D92 3.13990 -0.00001 0.00006 -0.00065 -0.00059 3.13931 D93 -0.00982 -0.00001 -0.00001 -0.00061 -0.00062 -0.01044 D94 -0.00501 0.00002 -0.00034 0.00099 0.00065 -0.00436 D95 3.12845 0.00002 -0.00042 0.00104 0.00062 3.12908 D96 -0.01830 -0.00001 0.00021 -0.00049 -0.00029 -0.01859 D97 3.13168 -0.00001 0.00028 -0.00053 -0.00025 3.13143 D98 3.13103 -0.00001 0.00003 -0.00028 -0.00025 3.13078 D99 -0.00217 -0.00001 0.00011 -0.00032 -0.00022 -0.00239 Item Value Threshold Converged? Maximum Force 0.000528 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.021052 0.010000 NO RMS Displacement 0.004810 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.765813 0.000000 3 O 1.656642 1.646628 0.000000 4 O 1.580530 4.077812 2.565537 0.000000 5 O 1.589212 3.246826 2.557034 2.457166 0.000000 6 O 3.244886 1.587793 2.550560 4.587873 4.124664 7 O 4.084750 1.594851 2.556905 5.111574 4.598288 8 O 6.351031 7.126357 5.895742 5.519320 7.684104 9 O 5.023243 6.130619 5.015266 4.464937 6.553676 10 O 4.212839 5.800927 4.199222 2.928540 5.174955 11 O 1.490331 3.096469 2.551988 2.627552 2.653032 12 O 3.125648 1.488473 2.556844 4.535649 2.848353 13 O 6.094813 8.284244 6.689234 4.617545 6.998891 14 O 9.573281 11.631499 9.994115 8.003811 9.956354 15 N 6.464446 8.146134 6.546080 5.022464 7.285235 16 N 7.674856 9.807255 8.162725 6.104214 8.280802 17 C 2.642310 4.951117 3.450597 1.453101 3.823679 18 C 5.570066 6.971749 5.435750 4.312695 6.586605 19 C 3.494092 5.133101 3.613836 2.454295 4.777942 20 C 5.901871 7.216504 5.798451 4.813178 7.168827 21 C 4.793119 6.339545 4.953378 3.821396 6.169975 22 C 6.598151 8.642151 7.011645 5.067653 7.383215 23 C 8.574845 10.547524 8.911758 7.015903 9.060929 24 C 7.399323 8.900845 7.332206 5.984672 8.058466 25 C 8.375673 10.035908 8.444119 6.893198 8.892155 26 H 2.125758 2.757022 2.585772 3.293333 0.988486 27 H 2.747408 2.121462 2.577017 4.088729 3.767517 28 H 4.579299 2.139385 3.085924 5.577285 4.797351 29 H 6.132889 6.784448 5.678024 5.484591 7.571092 30 H 5.731052 6.932513 5.868114 5.163763 7.260837 31 H 7.999832 10.300009 8.662093 6.432227 8.570436 32 H 2.706181 4.924107 3.647947 2.090121 4.046318 33 H 3.437953 5.931571 4.405564 2.037576 4.334749 34 H 6.041743 7.063288 5.618155 4.923757 7.010498 35 H 3.248924 4.319801 2.925133 2.672859 4.630518 36 H 6.816473 8.270387 6.838960 5.644987 8.062070 37 H 5.114720 6.999322 5.586185 4.025121 6.413405 38 H 7.480370 8.660851 7.172411 6.194146 8.148937 39 H 9.184707 10.707215 9.153574 7.742220 9.616266 6 7 8 9 10 6 O 0.000000 7 O 2.470875 0.000000 8 O 7.106121 7.008789 0.000000 9 O 5.676908 6.488509 2.633555 0.000000 10 O 6.275376 6.145221 3.189102 3.543631 0.000000 11 O 2.815724 4.520076 6.705562 4.853919 5.075367 12 O 2.657333 2.621706 8.400832 7.375414 6.668702 13 O 8.467523 8.895968 4.362534 4.277583 3.008635 14 O 12.247530 12.026163 7.491104 8.532170 6.094779 15 N 8.606665 8.387223 3.590753 4.783011 2.358339 16 N 10.253158 10.292175 5.649438 6.330212 4.191496 17 C 5.099042 5.858655 4.581766 3.275408 2.407027 18 C 7.345746 7.123407 2.384575 3.618707 1.414536 19 C 5.293957 5.643710 3.115333 2.414005 1.429496 20 C 7.256709 7.380711 1.414180 2.467145 2.394522 21 C 6.206037 6.774552 2.427449 1.427669 2.382559 22 C 9.001398 9.107889 4.404608 4.972577 2.974458 23 C 11.137039 10.899142 6.304129 7.399187 4.927463 24 C 9.523992 8.991210 4.408020 6.013979 3.335453 25 C 10.709425 10.191617 5.671372 7.178880 4.484986 26 H 3.774193 4.109083 8.205395 7.101373 5.872655 27 H 0.990175 3.304351 6.982904 5.272405 6.006647 28 H 3.282307 0.972135 7.658671 7.322633 6.615146 29 H 6.565935 6.702259 0.977171 1.971938 3.600679 30 H 6.343502 7.348786 3.165226 0.969435 4.300378 31 H 10.679772 10.905525 6.349848 6.720227 4.863664 32 H 4.744050 5.947136 4.936513 3.045732 3.351473 33 H 6.138915 6.868173 4.978178 3.855599 2.585549 34 H 7.534537 6.974807 2.337796 4.184738 2.063343 35 H 4.453628 4.670292 3.112047 2.437148 2.074925 36 H 8.254022 8.470191 2.078184 3.069509 3.242761 37 H 6.822767 7.606495 3.314438 2.089974 2.910417 38 H 9.343669 8.566198 4.214147 6.131489 3.464617 39 H 11.468585 10.762679 6.419807 8.118760 5.345053 11 12 13 14 15 11 O 0.000000 12 O 3.564924 0.000000 13 O 6.565826 9.052014 0.000000 14 O 10.467921 12.163479 4.569275 0.000000 15 N 7.278323 8.979628 2.307083 4.061340 0.000000 16 N 8.421236 10.449549 2.283888 2.286889 2.334305 17 C 3.083222 5.673601 3.525198 7.481821 4.305293 18 C 6.313049 7.948072 2.798552 5.529743 1.470898 19 C 4.010146 6.124652 3.319552 7.188405 3.461712 20 C 6.298196 8.353264 2.951473 6.416973 2.563478 21 C 4.961562 7.440689 2.931542 7.150142 3.453605 22 C 7.279754 9.390696 1.224132 3.590719 1.399007 23 C 9.466571 11.153266 3.619490 1.218439 2.846060 24 C 8.362078 9.674664 3.549014 3.576410 1.383386 25 C 9.368021 10.705465 4.070267 2.395960 2.408722 26 H 2.974738 1.997857 7.891280 10.825305 8.053987 27 H 1.959868 2.988218 7.930203 11.857058 8.314195 28 H 5.185044 2.652533 9.448318 12.303793 8.803237 29 H 6.288418 8.123542 4.765552 8.286399 4.368205 30 H 5.395198 8.155667 4.429796 8.767438 5.239306 31 H 8.648014 10.888500 2.470903 2.482057 3.240723 32 H 2.570359 5.689898 4.113561 8.345062 5.175916 33 H 3.909020 6.521556 2.804929 6.681399 3.957947 34 H 6.871814 8.080294 3.844477 5.919163 2.052619 35 H 3.733571 5.465358 4.389208 8.108714 4.242142 36 H 7.144817 9.388212 2.750168 6.017969 2.634751 37 H 5.182927 7.988447 2.321682 6.818494 3.577250 38 H 8.495752 9.482222 4.385087 4.508458 2.081952 39 H 10.250231 11.342683 5.151791 2.704818 3.389529 16 17 18 19 20 16 N 0.000000 17 C 5.369826 0.000000 18 C 3.695190 3.561920 0.000000 19 C 5.084882 1.517079 2.349619 0.000000 20 C 4.408067 3.717641 1.545378 2.416590 0.000000 21 C 4.942590 2.534370 2.435945 1.538793 1.548802 22 C 1.378393 4.198360 2.476178 3.762352 3.103794 23 C 1.414612 6.453674 4.314164 6.043987 5.243455 24 C 2.675211 5.487274 2.469159 4.622814 3.682365 25 C 2.385787 6.435397 3.733376 5.763732 4.855997 26 H 9.174235 4.632215 7.266425 5.450640 7.827768 27 H 9.804637 4.507519 7.117273 4.913145 6.969434 28 H 10.691494 6.470301 7.608658 6.279992 8.018577 29 H 6.327671 4.499076 3.095796 3.121318 1.922302 30 H 6.545652 3.867686 4.240875 3.209512 2.916806 31 H 1.014261 5.651389 4.494500 5.582944 5.033039 32 H 6.160980 1.094050 4.361891 2.154429 4.170342 33 H 4.580706 1.091043 3.590480 2.148655 3.866968 34 H 4.385824 4.374805 1.094000 3.048243 2.144209 35 H 6.075586 2.158308 2.929457 1.098606 2.910432 36 H 4.055805 4.444973 2.202626 3.336276 1.097209 37 H 4.542876 2.597853 2.968385 2.182775 2.179834 38 H 3.756920 5.811702 2.581057 4.774154 3.826031 39 H 3.376772 7.390245 4.593938 6.680775 5.752872 21 22 23 24 25 21 C 0.000000 22 C 3.575782 0.000000 23 C 6.019069 2.518146 0.000000 24 C 4.749318 2.417990 2.429697 0.000000 25 C 5.857941 2.846208 1.454845 1.349364 0.000000 26 H 6.850136 8.249294 9.911140 8.779233 9.656132 27 H 5.771147 8.564354 10.773988 9.324650 10.468612 28 H 7.498852 9.571533 11.205233 9.290860 10.445667 29 H 2.309466 5.023527 7.104282 5.301107 6.560795 30 H 1.963464 5.245048 7.686539 6.510187 7.595881 31 H 5.364057 2.028715 2.072302 3.689391 3.306097 32 H 2.730254 4.972059 7.336201 6.429037 7.387382 33 H 2.842774 3.544492 5.735486 5.153255 5.925037 34 H 3.242767 3.338554 4.711503 2.460377 3.809579 35 H 2.158036 4.752439 6.937283 5.263292 6.492626 36 H 2.215040 2.896867 4.918037 3.713544 4.699530 37 H 1.090379 3.264282 5.776642 4.952799 5.883028 38 H 5.003010 3.358980 3.431937 1.084459 2.131156 39 H 6.833560 3.927724 2.187165 2.125411 1.081577 26 27 28 29 30 26 H 0.000000 27 H 3.591417 0.000000 28 H 4.203324 4.098568 0.000000 29 H 8.047723 6.424971 7.438678 0.000000 30 H 7.837427 5.865972 8.209239 2.491197 0.000000 31 H 9.504540 10.152781 11.331614 6.943578 6.829028 32 H 4.781732 4.015664 6.658595 4.644611 3.486880 33 H 5.243458 5.507057 7.424498 5.029119 4.293034 34 H 7.590783 7.447114 7.390012 3.180488 4.875778 35 H 5.132860 4.218581 5.354741 2.947267 3.374029 36 H 8.773155 7.911794 9.114968 2.577223 3.200443 37 H 7.184398 6.260460 8.328403 3.238744 2.188717 38 H 8.777093 9.256179 8.816848 5.145484 6.720116 39 H 10.337169 11.288346 10.943518 7.348674 8.566137 31 32 33 34 35 31 H 0.000000 32 H 6.343793 0.000000 33 H 4.740841 1.793165 0.000000 34 H 5.284177 5.179424 4.539312 0.000000 35 H 6.633164 2.545364 3.056556 3.299834 0.000000 36 H 4.599683 4.837513 4.383625 2.811149 3.951999 37 H 4.775024 2.684501 2.539329 3.944370 3.028144 38 H 4.770603 6.757815 5.665048 2.097696 5.205504 39 H 4.219662 8.371312 6.917774 4.469898 7.330336 36 37 38 39 36 H 0.000000 37 H 2.391530 0.000000 38 H 4.032508 5.418667 0.000000 39 H 5.615484 6.923438 2.487594 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.702127 -1.091719 -0.799346 2 15 0 -4.666378 -0.105053 0.879324 3 8 0 -3.055036 -0.338272 0.633216 4 8 0 -1.128400 -1.238178 -0.802132 5 8 0 -3.163717 -2.594326 -0.565463 6 8 0 -5.050211 1.049043 -0.141373 7 8 0 -4.740468 0.656878 2.278439 8 8 0 1.633176 3.226628 0.901422 9 8 0 0.155743 3.012642 -1.268143 10 8 0 1.119101 0.103511 0.511244 11 8 0 -3.325462 -0.309575 -1.904241 12 8 0 -5.367865 -1.415479 0.800246 13 8 0 3.224748 0.055834 -1.637212 14 8 0 6.755549 -2.193441 0.193766 15 7 0 3.472573 0.152682 0.654476 16 7 0 4.971515 -1.051926 -0.668803 17 6 0 -0.281962 -0.229955 -1.417382 18 6 0 2.229605 0.918893 0.831940 19 6 0 0.230123 0.764336 -0.392354 20 6 0 2.108258 2.228095 0.019870 21 6 0 1.029705 1.906203 -1.044037 22 6 0 3.841617 -0.263427 -0.629222 23 6 0 5.778082 -1.497246 0.404633 24 6 0 4.189076 -0.259708 1.763671 25 6 0 5.293250 -1.032290 1.695109 26 1 0 -4.057180 -2.592168 -0.142589 27 1 0 -4.642251 0.841099 -1.019311 28 1 0 -5.016101 0.048003 2.984374 29 1 0 0.932354 3.697916 0.409896 30 1 0 0.481405 3.511334 -2.033032 31 1 0 5.253717 -1.353732 -1.595087 32 1 0 -0.843518 0.290254 -2.199037 33 1 0 0.555141 -0.777304 -1.853323 34 1 0 2.203400 1.187371 1.892161 35 1 0 -0.609800 1.198045 0.167431 36 1 0 3.066552 2.520521 -0.427373 37 1 0 1.501830 1.576078 -1.969802 38 1 0 3.796361 0.094906 2.710284 39 1 0 5.833257 -1.327542 2.584507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3786598 0.0841017 0.0793793 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2826.7024866974 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2046.45977460 A.U. after 10 cycles Convg = 0.3048D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000529004 RMS 0.000051249 Step number 65 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.23D+00 RLast= 2.79D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00165 0.00280 0.00342 0.00357 0.00471 Eigenvalues --- 0.00579 0.00657 0.00977 0.01137 0.01207 Eigenvalues --- 0.01510 0.01860 0.02184 0.02460 0.02610 Eigenvalues --- 0.02639 0.02673 0.02781 0.02830 0.03126 Eigenvalues --- 0.03481 0.03581 0.04270 0.04602 0.05283 Eigenvalues --- 0.05459 0.05495 0.05748 0.05805 0.06131 Eigenvalues --- 0.06503 0.06770 0.07460 0.07811 0.08034 Eigenvalues --- 0.08763 0.11003 0.12154 0.13581 0.14151 Eigenvalues --- 0.14353 0.14713 0.15235 0.15693 0.15894 Eigenvalues --- 0.15948 0.15999 0.16034 0.16290 0.16584 Eigenvalues --- 0.16602 0.16872 0.17740 0.17809 0.18996 Eigenvalues --- 0.19015 0.20155 0.21576 0.22047 0.22425 Eigenvalues --- 0.22722 0.23034 0.23677 0.23884 0.24460 Eigenvalues --- 0.24786 0.25076 0.25617 0.26900 0.28204 Eigenvalues --- 0.28812 0.30435 0.31932 0.33639 0.34016 Eigenvalues --- 0.34262 0.34340 0.34660 0.34932 0.36767 Eigenvalues --- 0.37878 0.38557 0.39042 0.42679 0.44444 Eigenvalues --- 0.48085 0.48542 0.49300 0.50342 0.51242 Eigenvalues --- 0.51875 0.52524 0.52806 0.54913 0.57514 Eigenvalues --- 0.61049 0.61393 0.62684 0.66487 0.72272 Eigenvalues --- 0.76934 0.77443 0.79574 0.80748 0.93899 Eigenvalues --- 0.95277 0.96310 0.98082 0.99933 1.01962 Eigenvalues --- 1.100091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.49352 -0.25805 -0.63191 0.20285 0.30013 DIIS coeff's: -0.11674 0.03451 -0.01461 -0.00328 -0.00172 DIIS coeff's: -0.00239 0.00098 0.00042 -0.00179 -0.00191 Cosine: 0.911 > 0.500 Length: 1.224 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00318380 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.13060 -0.00053 -0.00052 -0.00051 -0.00103 3.12957 R2 2.98677 0.00029 -0.00040 0.00032 -0.00008 2.98669 R3 3.00318 -0.00010 -0.00028 0.00007 -0.00020 3.00297 R4 2.81632 0.00009 0.00024 -0.00000 0.00023 2.81655 R5 3.11168 0.00003 0.00011 0.00003 0.00013 3.11181 R6 3.00049 0.00009 0.00013 0.00005 0.00017 3.00067 R7 3.01383 0.00004 0.00012 0.00007 0.00019 3.01403 R8 2.81281 -0.00009 -0.00010 -0.00007 -0.00018 2.81263 R9 2.74596 0.00009 0.00006 0.00007 0.00013 2.74609 R10 1.86797 0.00001 -0.00005 -0.00006 -0.00011 1.86786 R11 1.87116 -0.00010 0.00018 -0.00009 0.00008 1.87124 R12 1.83707 0.00003 0.00007 0.00001 0.00008 1.83715 R13 2.67241 0.00001 0.00015 -0.00015 -0.00000 2.67241 R14 1.84658 -0.00001 -0.00005 0.00002 -0.00003 1.84655 R15 2.69790 0.00000 -0.00004 0.00008 0.00004 2.69794 R16 1.83197 -0.00000 -0.00001 0.00003 0.00002 1.83199 R17 2.67309 -0.00006 -0.00007 -0.00016 -0.00023 2.67285 R18 2.70136 0.00008 0.00028 0.00002 0.00029 2.70165 R19 2.31327 0.00002 0.00002 0.00002 0.00004 2.31331 R20 2.30252 -0.00004 -0.00005 -0.00002 -0.00007 2.30245 R21 2.77960 0.00009 0.00020 0.00010 0.00031 2.77990 R22 2.64374 -0.00005 -0.00001 -0.00011 -0.00012 2.64362 R23 2.61422 -0.00003 -0.00011 0.00000 -0.00011 2.61411 R24 2.60479 0.00006 0.00008 0.00003 0.00011 2.60490 R25 2.67323 0.00007 0.00013 0.00007 0.00019 2.67342 R26 1.91667 0.00002 0.00007 -0.00000 0.00006 1.91674 R27 2.86686 -0.00002 -0.00013 0.00003 -0.00010 2.86676 R28 2.06746 -0.00000 0.00003 -0.00001 0.00002 2.06747 R29 2.06177 -0.00001 0.00000 -0.00001 -0.00001 2.06176 R30 2.92034 0.00003 0.00014 0.00003 0.00017 2.92051 R31 2.06736 0.00001 0.00004 -0.00002 0.00002 2.06738 R32 2.90790 -0.00004 -0.00009 0.00002 -0.00007 2.90783 R33 2.07606 -0.00002 -0.00008 0.00000 -0.00008 2.07598 R34 2.92681 0.00000 0.00003 0.00002 0.00005 2.92686 R35 2.07342 -0.00001 -0.00012 0.00005 -0.00007 2.07335 R36 2.06052 0.00001 -0.00002 0.00003 0.00000 2.06052 R37 2.74926 0.00006 0.00015 0.00002 0.00017 2.74943 R38 2.54993 0.00000 0.00000 -0.00001 -0.00001 2.54992 R39 2.04933 0.00003 0.00009 0.00000 0.00009 2.04942 R40 2.04388 0.00002 0.00007 0.00000 0.00007 2.04396 A1 1.82945 -0.00004 -0.00009 -0.00006 -0.00015 1.82930 A2 1.81407 0.00012 0.00046 0.00013 0.00060 1.81467 A3 1.88947 -0.00001 0.00002 0.00004 0.00005 1.88953 A4 1.77404 -0.00005 -0.00010 -0.00008 -0.00018 1.77386 A5 2.05305 0.00004 0.00040 -0.00013 0.00027 2.05332 A6 2.07583 -0.00004 -0.00063 0.00011 -0.00052 2.07531 A7 1.81669 -0.00007 -0.00049 0.00006 -0.00042 1.81627 A8 1.81754 0.00000 -0.00033 0.00005 -0.00027 1.81726 A9 1.90556 0.00006 0.00031 -0.00002 0.00028 1.90585 A10 1.77773 -0.00000 0.00013 0.00005 0.00017 1.77791 A11 2.08499 0.00004 0.00044 -0.00003 0.00041 2.08540 A12 2.03232 -0.00004 -0.00020 -0.00009 -0.00029 2.03203 A13 1.98463 0.00012 0.00022 0.00010 0.00033 1.98496 A14 2.11349 -0.00003 0.00050 -0.00031 0.00020 2.11369 A15 1.90014 0.00002 0.00023 0.00006 0.00028 1.90043 A16 1.89413 -0.00004 -0.00024 -0.00006 -0.00030 1.89383 A17 1.92943 -0.00001 -0.00026 -0.00007 -0.00033 1.92910 A18 1.84203 0.00002 0.00020 -0.00005 0.00015 1.84218 A19 1.89323 -0.00000 -0.00010 0.00007 -0.00003 1.89320 A20 1.94449 -0.00001 0.00003 0.00007 0.00009 1.94458 A21 2.08123 -0.00003 -0.00015 0.00007 -0.00009 2.08114 A22 2.09004 0.00001 0.00012 -0.00004 0.00008 2.09012 A23 2.10647 0.00003 0.00008 0.00003 0.00011 2.10658 A24 2.24678 -0.00001 -0.00000 -0.00002 -0.00002 2.24676 A25 2.00922 0.00000 0.00003 -0.00002 0.00000 2.00923 A26 2.02716 0.00001 -0.00003 0.00004 0.00001 2.02717 A27 1.94474 0.00001 -0.00008 -0.00007 -0.00015 1.94459 A28 1.91074 0.00000 -0.00000 0.00004 0.00004 1.91078 A29 1.84213 -0.00001 0.00010 -0.00005 0.00005 1.84218 A30 1.92235 0.00001 0.00017 -0.00010 0.00006 1.92241 A31 1.91748 -0.00001 -0.00007 0.00009 0.00003 1.91751 A32 1.92504 0.00000 -0.00012 0.00009 -0.00003 1.92501 A33 1.91324 -0.00000 0.00003 0.00007 0.00010 1.91334 A34 1.88342 0.00001 0.00015 -0.00001 0.00014 1.88356 A35 1.92024 0.00000 0.00004 -0.00001 0.00003 1.92027 A36 2.03114 -0.00002 -0.00001 -0.00018 -0.00019 2.03096 A37 1.83900 0.00001 -0.00005 -0.00005 -0.00010 1.83890 A38 1.87494 0.00000 -0.00017 0.00018 0.00002 1.87495 A39 1.91137 -0.00000 0.00005 -0.00006 -0.00001 1.91136 A40 1.86251 -0.00000 0.00017 0.00001 0.00017 1.86268 A41 1.91332 -0.00000 -0.00026 0.00001 -0.00024 1.91308 A42 1.95583 -0.00001 -0.00036 0.00006 -0.00029 1.95554 A43 1.92298 0.00002 0.00019 -0.00001 0.00017 1.92315 A44 1.89664 0.00001 0.00020 -0.00001 0.00019 1.89684 A45 1.87233 0.00000 0.00030 -0.00001 0.00029 1.87262 A46 1.91879 0.00001 0.00017 0.00001 0.00018 1.91897 A47 1.93833 -0.00001 -0.00029 0.00004 -0.00026 1.93808 A48 1.81273 -0.00001 -0.00007 0.00003 -0.00005 1.81268 A49 1.95132 -0.00000 -0.00023 0.00001 -0.00022 1.95110 A50 1.96449 0.00000 0.00015 -0.00007 0.00008 1.96457 A51 1.90020 -0.00001 -0.00027 -0.00003 -0.00030 1.89991 A52 1.95310 0.00001 0.00012 0.00005 0.00018 1.95327 A53 1.94596 0.00000 0.00003 -0.00009 -0.00005 1.94591 A54 1.79790 0.00000 0.00027 -0.00000 0.00026 1.79816 A55 1.93895 -0.00000 -0.00004 0.00003 -0.00001 1.93894 A56 1.92263 -0.00000 -0.00011 0.00005 -0.00006 1.92257 A57 2.14726 0.00001 0.00002 0.00000 0.00002 2.14728 A58 2.13960 -0.00000 0.00001 -0.00001 -0.00000 2.13960 A59 1.99624 -0.00000 -0.00003 0.00001 -0.00002 1.99622 A60 2.10128 0.00001 0.00002 0.00000 0.00002 2.10131 A61 2.21864 0.00001 0.00005 0.00001 0.00006 2.21869 A62 1.96327 -0.00003 -0.00007 -0.00002 -0.00008 1.96318 A63 2.15767 0.00001 0.00001 0.00001 0.00001 2.15768 A64 1.99857 -0.00001 -0.00007 0.00003 -0.00004 1.99852 A65 2.12693 -0.00000 0.00007 -0.00004 0.00003 2.12696 A66 2.09526 0.00000 0.00002 -0.00001 0.00001 2.09528 A67 2.06665 -0.00001 -0.00008 -0.00001 -0.00009 2.06656 A68 2.12124 0.00001 0.00006 0.00001 0.00007 2.12132 D1 -3.11847 -0.00001 -0.00067 -0.00011 -0.00078 -3.11925 D2 -1.26305 -0.00003 -0.00065 -0.00017 -0.00082 -1.26387 D3 0.95981 -0.00002 -0.00111 0.00006 -0.00105 0.95876 D4 -1.62224 0.00005 0.00056 -0.00037 0.00019 -1.62205 D5 2.77608 -0.00006 0.00012 -0.00046 -0.00035 2.77573 D6 0.47714 0.00002 0.00076 -0.00045 0.00031 0.47745 D7 0.79767 0.00002 -0.00004 0.00014 0.00010 0.79777 D8 2.69443 -0.00001 -0.00002 0.00009 0.00006 2.69449 D9 -1.30376 -0.00003 -0.00004 -0.00008 -0.00012 -1.30388 D10 -1.25985 0.00003 0.00056 0.00015 0.00072 -1.25914 D11 -3.11618 0.00005 0.00070 0.00006 0.00076 -3.11542 D12 0.98504 0.00007 0.00097 0.00014 0.00111 0.98615 D13 0.79688 0.00002 0.00084 -0.00033 0.00051 0.79739 D14 2.68287 0.00000 0.00038 -0.00024 0.00014 2.68301 D15 -1.33348 -0.00003 0.00055 -0.00034 0.00022 -1.33326 D16 -1.80594 -0.00007 -0.00427 -0.00128 -0.00554 -1.81149 D17 2.59190 0.00001 -0.00369 -0.00138 -0.00506 2.58684 D18 0.29269 -0.00001 -0.00423 -0.00132 -0.00555 0.28714 D19 1.67829 0.00003 0.00190 0.00050 0.00240 1.68068 D20 -0.45247 0.00001 0.00175 0.00064 0.00239 -0.45008 D21 -2.52427 0.00001 0.00184 0.00054 0.00238 -2.52189 D22 -2.35488 0.00000 0.00188 0.00096 0.00284 -2.35203 D23 -0.39459 0.00000 0.00204 0.00099 0.00303 -0.39156 D24 1.79118 0.00001 0.00215 0.00093 0.00308 1.79426 D25 -2.64232 -0.00001 -0.00150 -0.00090 -0.00240 -2.64472 D26 1.66517 -0.00001 -0.00173 -0.00090 -0.00263 1.66254 D27 -0.49705 -0.00001 -0.00171 -0.00093 -0.00264 -0.49969 D28 -2.27459 0.00002 0.00096 0.00026 0.00122 -2.27337 D29 -0.04661 -0.00000 0.00107 0.00008 0.00115 -0.04545 D30 1.99404 0.00001 0.00098 0.00029 0.00127 1.99531 D31 2.44669 -0.00002 -0.00170 -0.00013 -0.00183 2.44486 D32 0.32614 0.00000 -0.00140 -0.00017 -0.00157 0.32457 D33 -1.72481 0.00000 -0.00160 -0.00018 -0.00177 -1.72658 D34 1.14905 0.00001 0.00037 -0.00003 0.00034 1.14939 D35 -0.99364 0.00000 0.00015 0.00006 0.00020 -0.99344 D36 -3.06846 0.00001 0.00040 -0.00003 0.00037 -3.06809 D37 -1.88138 -0.00001 -0.00019 -0.00058 -0.00077 -1.88215 D38 2.25911 -0.00001 -0.00041 -0.00049 -0.00090 2.25820 D39 0.18429 -0.00000 -0.00016 -0.00058 -0.00074 0.18355 D40 0.08892 -0.00001 -0.00037 -0.00062 -0.00100 0.08792 D41 -3.06642 -0.00001 -0.00045 -0.00059 -0.00105 -3.06747 D42 3.11828 0.00000 0.00019 -0.00007 0.00012 3.11840 D43 -0.03706 -0.00000 0.00012 -0.00004 0.00007 -0.03699 D44 3.07016 0.00000 0.00025 0.00034 0.00059 3.07075 D45 -0.07869 0.00001 0.00044 0.00047 0.00091 -0.07778 D46 0.04136 -0.00001 -0.00030 -0.00022 -0.00052 0.04084 D47 -3.10749 0.00000 -0.00011 -0.00008 -0.00020 -3.10769 D48 -3.14051 0.00001 0.00017 0.00026 0.00043 -3.14008 D49 0.01477 0.00001 0.00025 0.00023 0.00048 0.01524 D50 -0.00524 -0.00002 -0.00045 -0.00043 -0.00088 -0.00611 D51 -3.13315 -0.00002 -0.00037 -0.00045 -0.00083 -3.13398 D52 -3.13787 -0.00003 -0.00028 -0.00087 -0.00115 -3.13903 D53 0.00563 -0.00001 -0.00039 -0.00015 -0.00054 0.00509 D54 0.01010 -0.00000 0.00034 -0.00018 0.00016 0.01026 D55 -3.12958 0.00002 0.00023 0.00054 0.00077 -3.12880 D56 1.16278 -0.00001 -0.00156 0.00022 -0.00134 1.16144 D57 -3.05709 -0.00002 -0.00154 0.00023 -0.00132 -3.05841 D58 -0.94305 -0.00001 -0.00139 0.00025 -0.00115 -0.94420 D59 -2.99637 0.00001 -0.00150 0.00015 -0.00135 -2.99772 D60 -0.93306 -0.00001 -0.00148 0.00016 -0.00133 -0.93439 D61 1.18099 0.00000 -0.00133 0.00018 -0.00116 1.17983 D62 -0.87243 0.00001 -0.00159 0.00026 -0.00133 -0.87375 D63 1.19088 -0.00001 -0.00157 0.00027 -0.00131 1.18958 D64 -2.97826 0.00000 -0.00142 0.00029 -0.00113 -2.97939 D65 1.78513 0.00001 0.00001 0.00006 0.00007 1.78520 D66 -0.24637 0.00000 -0.00028 0.00004 -0.00024 -0.24661 D67 -2.36901 0.00000 -0.00030 0.00010 -0.00020 -2.36920 D68 -2.33988 0.00000 0.00017 0.00002 0.00018 -2.33970 D69 1.91180 -0.00000 -0.00013 -0.00000 -0.00013 1.91168 D70 -0.21084 -0.00000 -0.00014 0.00006 -0.00008 -0.21092 D71 -0.28469 -0.00000 -0.00003 -0.00003 -0.00005 -0.28474 D72 -2.31619 -0.00001 -0.00032 -0.00004 -0.00036 -2.31656 D73 1.84435 -0.00001 -0.00034 0.00002 -0.00032 1.84404 D74 -2.53610 -0.00001 0.00093 0.00016 0.00110 -2.53501 D75 -0.46050 -0.00000 0.00109 0.00021 0.00130 -0.45920 D76 1.59760 -0.00000 0.00110 0.00027 0.00137 1.59897 D77 1.65498 0.00001 0.00097 0.00020 0.00117 1.65616 D78 -2.55259 0.00001 0.00114 0.00024 0.00137 -2.55122 D79 -0.49450 0.00001 0.00114 0.00031 0.00145 -0.49305 D80 -0.47418 -0.00001 0.00083 0.00018 0.00101 -0.47317 D81 1.60143 -0.00001 0.00099 0.00022 0.00121 1.60264 D82 -2.62366 -0.00001 0.00099 0.00029 0.00128 -2.62238 D83 0.45821 -0.00001 -0.00097 -0.00017 -0.00114 0.45707 D84 -1.58020 -0.00000 -0.00087 -0.00015 -0.00102 -1.58122 D85 2.63345 -0.00000 -0.00092 -0.00021 -0.00112 2.63233 D86 2.45685 -0.00000 -0.00059 -0.00016 -0.00075 2.45610 D87 0.41844 0.00000 -0.00048 -0.00014 -0.00063 0.41781 D88 -1.65109 0.00000 -0.00053 -0.00020 -0.00073 -1.65182 D89 -1.71251 -0.00001 -0.00083 -0.00017 -0.00100 -1.71350 D90 2.53227 -0.00000 -0.00072 -0.00015 -0.00088 2.53139 D91 0.46274 -0.00000 -0.00077 -0.00021 -0.00098 0.46176 D92 3.13931 0.00002 0.00006 0.00066 0.00072 3.14003 D93 -0.01044 0.00002 0.00012 0.00067 0.00079 -0.00965 D94 -0.00436 -0.00000 0.00018 -0.00012 0.00006 -0.00430 D95 3.12908 -0.00000 0.00024 -0.00011 0.00013 3.12921 D96 -0.01859 0.00001 0.00014 0.00030 0.00044 -0.01815 D97 3.13143 0.00001 0.00007 0.00029 0.00037 3.13179 D98 3.13078 0.00000 -0.00007 0.00016 0.00010 3.13088 D99 -0.00239 0.00000 -0.00013 0.00015 0.00002 -0.00237 Item Value Threshold Converged? Maximum Force 0.000529 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.014705 0.010000 NO RMS Displacement 0.003185 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.765710 0.000000 3 O 1.656098 1.646698 0.000000 4 O 1.580488 4.077547 2.564918 0.000000 5 O 1.589105 3.247950 2.557113 2.456872 0.000000 6 O 3.244012 1.587885 2.550266 4.586609 4.124931 7 O 4.084323 1.594953 2.556769 5.110709 4.599461 8 O 6.355412 7.133270 5.901528 5.520589 7.687109 9 O 5.025894 6.132686 5.016878 4.465468 6.555641 10 O 4.213211 5.802296 4.200436 2.927691 5.173874 11 O 1.490455 3.095941 2.551682 2.627834 2.652640 12 O 3.126706 1.488378 2.557084 4.536671 2.850949 13 O 6.091023 8.282273 6.687213 4.613203 6.993178 14 O 9.570130 11.631763 9.994181 8.000500 9.950226 15 N 6.463452 8.148008 6.547464 5.020009 7.281979 16 N 7.671900 9.807058 8.162409 6.100901 8.275335 17 C 2.642478 4.950671 3.450117 1.453170 3.823479 18 C 5.570876 6.974847 5.438322 4.311574 6.585607 19 C 3.495390 5.134412 3.615037 2.454181 4.778271 20 C 5.903736 7.220260 5.801541 4.812754 7.169140 21 C 4.794602 6.341304 4.954846 3.821198 6.170406 22 C 6.595415 8.641865 7.011155 5.064124 7.378223 23 C 8.572569 10.548573 8.912513 7.013121 9.055921 24 C 7.399176 8.904239 7.334933 5.983018 8.055941 25 C 8.374705 10.038649 8.446274 6.891151 8.888578 26 H 2.125819 2.758966 2.586405 3.293155 0.988428 27 H 2.746136 2.121366 2.576560 4.087247 3.766771 28 H 4.580904 2.139285 3.088173 5.579605 4.800517 29 H 6.135930 6.789074 5.681497 5.484586 7.572955 30 H 5.734679 6.934955 5.870161 5.165391 7.263929 31 H 7.995556 10.298270 8.660441 6.428055 8.563542 32 H 2.705958 4.922163 3.646098 2.090216 4.046316 33 H 3.437514 5.931108 4.405247 2.037669 4.333861 34 H 6.044040 7.068599 5.622654 4.923655 7.010978 35 H 3.251421 4.322128 2.927363 2.673314 4.632188 36 H 6.817485 8.273663 6.841482 5.643801 8.061324 37 H 5.114845 6.999548 5.586374 4.024352 6.412614 38 H 7.481428 8.665790 7.176436 6.193274 8.147772 39 H 9.184233 10.710843 9.156458 7.740580 9.613141 6 7 8 9 10 6 O 0.000000 7 O 2.471201 0.000000 8 O 7.114229 7.014880 0.000000 9 O 5.679612 6.488213 2.633702 0.000000 10 O 6.276705 6.146101 3.189462 3.543362 0.000000 11 O 2.814252 4.519370 6.712419 4.859264 5.077141 12 O 2.657648 2.621483 8.407119 7.378346 6.669933 13 O 8.464906 8.894488 4.362491 4.277412 3.008483 14 O 12.247117 12.028376 7.490815 8.532052 6.095454 15 N 8.608550 8.389872 3.591005 4.783064 2.358458 16 N 10.252243 10.293258 5.649046 6.329992 4.192185 17 C 5.097455 5.857290 4.582501 3.275533 2.407100 18 C 7.349134 7.126522 2.384904 3.618618 1.414413 19 C 5.295043 5.643793 3.116375 2.413736 1.429650 20 C 7.261003 7.383865 1.414179 2.467331 2.394622 21 C 6.207842 6.774974 2.427622 1.427690 2.382798 22 C 9.000654 9.108428 4.404472 4.972426 2.974689 23 C 11.137521 10.901848 6.303824 7.399087 4.928279 24 C 9.527404 8.995872 4.407966 6.013908 3.335928 25 C 10.711949 10.196009 5.671123 7.178763 4.485633 26 H 3.775526 4.111272 8.209884 7.104163 5.872231 27 H 0.990219 3.304587 6.991458 5.276814 6.008081 28 H 3.281362 0.972176 7.667329 7.324401 6.619747 29 H 6.572269 6.705274 0.977154 1.971749 3.599510 30 H 6.346442 7.348483 3.163226 0.969446 4.300397 31 H 10.677102 10.905157 6.349548 6.720017 4.864152 32 H 4.740683 5.943912 4.937706 3.046462 3.351687 33 H 6.136866 6.867280 4.977821 3.855108 2.586142 34 H 7.540452 6.980367 2.338280 4.184752 2.063267 35 H 4.456184 4.670777 3.114300 2.436684 2.074856 36 H 8.257807 8.473202 2.077974 3.070154 3.242742 37 H 6.822379 7.605741 3.314318 2.089957 2.911297 38 H 9.348895 8.572438 4.214193 6.131415 3.464903 39 H 11.472067 10.768243 6.419607 8.118703 5.345773 11 12 13 14 15 11 O 0.000000 12 O 3.565390 0.000000 13 O 6.562851 9.049873 0.000000 14 O 10.465132 12.162490 4.569423 0.000000 15 N 7.278690 8.980607 2.307059 4.061350 0.000000 16 N 8.418790 10.448604 2.283957 2.286963 2.334285 17 C 3.083927 5.674478 3.521805 7.479908 4.303784 18 C 6.315549 7.950503 2.798472 5.529952 1.471060 19 C 4.012923 6.126488 3.318178 7.188206 3.461519 20 C 6.302120 8.356683 2.951414 6.416653 2.563544 21 C 4.964944 7.442944 2.931085 7.149913 3.453593 22 C 7.277933 9.389831 1.224153 3.590829 1.398944 23 C 9.464862 11.153208 3.619646 1.218402 2.846102 24 C 8.363154 9.676834 3.548995 3.576470 1.383328 25 C 9.367971 10.706904 4.070331 2.396044 2.408676 26 H 2.974506 2.001107 7.886261 10.819874 8.051749 27 H 1.958013 2.988295 7.927218 11.855418 8.315564 28 H 5.185165 2.651213 9.450504 12.310581 8.809879 29 H 6.294481 8.127864 4.765500 8.286217 4.368096 30 H 5.401626 8.159370 4.430195 8.767049 5.238950 31 H 8.643973 10.886075 2.470990 2.482184 3.240732 32 H 2.570724 5.689873 4.110985 8.343518 5.175014 33 H 3.908380 6.522340 2.800421 6.678964 3.955831 34 H 6.875950 8.084534 3.844394 5.919269 2.052687 35 H 3.737831 5.468057 4.388082 8.109022 4.242579 36 H 7.147856 9.391065 2.750216 6.016985 2.634469 37 H 5.184271 7.989435 2.321613 6.818447 3.577532 38 H 8.498238 9.485755 4.385040 4.508587 2.081909 39 H 10.250663 11.344813 5.151893 2.704876 3.389543 16 17 18 19 20 16 N 0.000000 17 C 5.367724 0.000000 18 C 3.695339 3.561295 0.000000 19 C 5.084497 1.517027 2.349717 0.000000 20 C 4.407640 3.717193 1.545469 2.416829 0.000000 21 C 4.942250 2.534044 2.435994 1.538755 1.548828 22 C 1.378452 4.195935 2.476203 3.761639 3.103575 23 C 1.414713 6.452101 4.314418 6.043975 5.243108 24 C 2.675250 5.486437 2.469311 4.623081 3.682123 25 C 2.385879 6.434337 3.733543 5.763936 4.855644 26 H 9.169509 4.632239 7.266482 5.451590 7.829241 27 H 9.802850 4.506105 7.120563 4.914814 6.974084 28 H 10.696826 6.472104 7.615417 6.283262 8.024776 29 H 6.327356 4.498727 3.095232 3.120791 1.922392 30 H 6.545345 3.868934 4.240249 3.209770 2.915792 31 H 1.014293 5.648638 4.494627 5.582202 5.032730 32 H 6.159347 1.094060 4.361750 2.154436 4.170512 33 H 4.577926 1.091038 3.589428 2.148624 3.865577 34 H 4.385875 4.374940 1.094009 3.048883 2.144307 35 H 6.075595 2.158356 2.930184 1.098563 2.911431 36 H 4.054729 4.443896 2.202521 3.336242 1.097171 37 H 4.542749 2.597039 2.968766 2.182738 2.179815 38 H 3.757002 5.811395 2.581128 4.774651 3.825837 39 H 3.376885 7.389509 4.594167 6.681196 5.752568 21 22 23 24 25 21 C 0.000000 22 C 3.575465 0.000000 23 C 6.018898 2.518279 0.000000 24 C 4.749268 2.417961 2.429781 0.000000 25 C 5.857818 2.846251 1.454935 1.349360 0.000000 26 H 6.851359 8.245122 9.906942 8.777809 9.653552 27 H 5.773781 8.563038 10.773396 9.327239 10.470086 28 H 7.502098 9.576046 11.212439 9.299851 10.454603 29 H 2.309154 5.023328 7.104013 5.300705 6.560392 30 H 1.963469 5.244934 7.686070 6.509387 7.595105 31 H 5.363656 2.028796 2.072424 3.689457 3.306232 32 H 2.730488 4.970306 7.335017 6.428603 7.386690 33 H 2.841798 3.541270 5.733361 5.151912 5.923484 34 H 3.242959 3.338514 4.711636 2.460425 3.809620 35 H 2.158117 4.752130 6.937810 5.264322 6.493536 36 H 2.215095 2.896323 4.916940 3.712669 4.698441 37 H 1.090381 3.264290 5.776666 4.952975 5.883117 38 H 5.003028 3.358951 3.432080 1.084506 2.131210 39 H 6.833525 3.927805 2.187223 2.125483 1.081616 26 27 28 29 30 26 H 0.000000 27 H 3.591557 0.000000 28 H 4.206692 4.097993 0.000000 29 H 8.050925 6.432358 7.443715 0.000000 30 H 7.841247 5.870883 8.210858 2.489479 0.000000 31 H 9.498241 10.149191 11.335399 6.943445 6.829035 32 H 4.781719 4.012795 6.658018 4.644925 3.489198 33 H 5.242763 5.504749 7.427109 5.027995 4.293541 34 H 7.592528 7.452776 7.399222 3.179894 4.874838 35 H 5.135278 4.222090 5.358071 2.947300 3.373914 36 H 8.773620 7.915785 9.121056 2.578239 3.199810 37 H 7.184207 6.260624 8.330637 3.238561 2.189201 38 H 8.777172 9.260573 8.827394 5.144966 6.719091 39 H 10.335089 11.290622 10.953776 7.348290 8.565271 31 32 33 34 35 31 H 0.000000 32 H 6.341515 0.000000 33 H 4.737345 1.793150 0.000000 34 H 5.284240 5.179909 4.538940 0.000000 35 H 6.632696 2.545051 3.056641 3.301405 0.000000 36 H 4.598929 4.837247 4.381284 2.810957 3.952792 37 H 4.774817 2.684143 2.537829 3.944754 3.027965 38 H 4.770709 6.757836 5.664277 2.097672 5.206906 39 H 4.219816 8.370883 6.916579 4.470007 7.331550 36 37 38 39 36 H 0.000000 37 H 2.391375 0.000000 38 H 4.031758 5.418893 0.000000 39 H 5.614408 6.923586 2.487731 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.701219 -1.093114 -0.796971 2 15 0 -4.668125 -0.104547 0.877295 3 8 0 -3.056325 -0.337028 0.633027 4 8 0 -1.127286 -1.236903 -0.798001 5 8 0 -3.160179 -2.596036 -0.560675 6 8 0 -5.051650 1.046291 -0.147333 7 8 0 -4.743490 0.661517 2.274200 8 8 0 1.637892 3.229703 0.899091 9 8 0 0.157000 3.013979 -1.268121 10 8 0 1.118945 0.106390 0.514014 11 8 0 -3.325318 -0.314854 -1.904340 12 8 0 -5.368614 -1.415630 0.802177 13 8 0 3.221755 0.052973 -1.636870 14 8 0 6.753457 -2.196527 0.192461 15 7 0 3.472772 0.152590 0.654328 16 7 0 4.969523 -1.054189 -0.669420 17 6 0 -0.281728 -0.228728 -1.414700 18 6 0 2.230820 0.920647 0.832267 19 6 0 0.230394 0.766553 -0.390730 20 6 0 2.110453 2.229049 0.018591 21 6 0 1.030484 1.907156 -1.043915 22 6 0 3.839883 -0.265243 -0.629295 23 6 0 5.777159 -1.498846 0.403620 24 6 0 4.190609 -0.258465 1.763085 25 6 0 5.294166 -1.031887 1.694164 26 1 0 -4.054004 -2.595031 -0.138696 27 1 0 -4.642928 0.835450 -1.024274 28 1 0 -5.023840 0.055421 2.980724 29 1 0 0.935430 3.699675 0.408680 30 1 0 0.483585 3.513126 -2.032332 31 1 0 5.249939 -1.357900 -1.595658 32 1 0 -0.844032 0.290549 -2.196450 33 1 0 0.555395 -0.775971 -1.850722 34 1 0 2.206311 1.190530 1.892181 35 1 0 -0.609372 1.201181 0.168496 36 1 0 3.068787 2.519412 -0.429820 37 1 0 1.501410 1.575928 -1.969900 38 1 0 3.799293 0.097720 2.709741 39 1 0 5.835159 -1.326379 2.583261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3785669 0.0841089 0.0793591 411 basis functions, 804 primitive gaussians, 411 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2826.6191088879 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2046.45977604 A.U. after 8 cycles Convg = 0.6938D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000349491 RMS 0.000034684 Step number 66 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 1.49D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00165 0.00269 0.00342 0.00356 0.00473 Eigenvalues --- 0.00575 0.00655 0.01006 0.01137 0.01212 Eigenvalues --- 0.01488 0.01751 0.02154 0.02461 0.02586 Eigenvalues --- 0.02612 0.02665 0.02705 0.02818 0.03238 Eigenvalues --- 0.03477 0.03595 0.04246 0.04588 0.05254 Eigenvalues --- 0.05466 0.05500 0.05749 0.05805 0.06137 Eigenvalues --- 0.06505 0.06767 0.07468 0.07824 0.08018 Eigenvalues --- 0.08755 0.11041 0.12158 0.13316 0.14074 Eigenvalues --- 0.14384 0.14665 0.15251 0.15698 0.15845 Eigenvalues --- 0.15943 0.15998 0.16035 0.16304 0.16549 Eigenvalues --- 0.16608 0.16904 0.17729 0.17839 0.18984 Eigenvalues --- 0.19038 0.20106 0.20902 0.21604 0.22404 Eigenvalues --- 0.22609 0.22811 0.23520 0.23789 0.24613 Eigenvalues --- 0.24798 0.25228 0.25716 0.26902 0.28205 Eigenvalues --- 0.28854 0.30698 0.32407 0.33637 0.34132 Eigenvalues --- 0.34266 0.34356 0.34776 0.34967 0.36252 Eigenvalues --- 0.37743 0.38040 0.39078 0.42270 0.44437 Eigenvalues --- 0.46826 0.48542 0.49290 0.50181 0.51210 Eigenvalues --- 0.51918 0.52639 0.52837 0.54896 0.57416 Eigenvalues --- 0.60422 0.61122 0.62290 0.66434 0.71852 Eigenvalues --- 0.74595 0.77319 0.78313 0.81546 0.87995 Eigenvalues --- 0.93972 0.95279 0.97911 1.00046 1.02029 Eigenvalues --- 1.101821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.77775 -0.62870 -0.54800 0.56617 0.03302 DIIS coeff's: -0.15194 -0.09077 0.01931 0.02233 0.00280 DIIS coeff's: 0.00429 -0.00920 0.00173 0.00289 -0.00169 Cosine: 0.901 > 0.500 Length: 1.400 GDIIS step was calculated using 15 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00153803 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.12957 -0.00035 -0.00081 -0.00029 -0.00110 3.12848 R2 2.98669 0.00030 0.00037 0.00016 0.00053 2.98722 R3 3.00297 0.00002 -0.00003 0.00001 -0.00002 3.00295 R4 2.81655 -0.00002 0.00010 -0.00004 0.00006 2.81661 R5 3.11181 0.00004 0.00006 0.00004 0.00010 3.11191 R6 3.00067 0.00003 0.00006 0.00001 0.00007 3.00074 R7 3.01403 -0.00001 0.00007 -0.00004 0.00003 3.01405 R8 2.81263 -0.00004 -0.00015 0.00002 -0.00013 2.81249 R9 2.74609 0.00006 0.00011 0.00006 0.00017 2.74626 R10 1.86786 -0.00003 -0.00003 -0.00005 -0.00009 1.86777 R11 1.87124 -0.00007 -0.00013 0.00001 -0.00012 1.87112 R12 1.83715 -0.00001 0.00003 -0.00002 0.00001 1.83716 R13 2.67241 -0.00000 -0.00002 -0.00001 -0.00003 2.67238 R14 1.84655 0.00000 0.00001 -0.00001 0.00000 1.84655 R15 2.69794 -0.00001 0.00007 -0.00005 0.00002 2.69796 R16 1.83199 0.00000 0.00004 -0.00003 0.00001 1.83200 R17 2.67285 -0.00004 -0.00018 -0.00006 -0.00025 2.67261 R18 2.70165 0.00002 0.00025 -0.00007 0.00018 2.70183 R19 2.31331 0.00000 0.00005 -0.00002 0.00003 2.31334 R20 2.30245 -0.00001 -0.00005 0.00001 -0.00005 2.30240 R21 2.77990 0.00004 0.00023 0.00005 0.00029 2.78019 R22 2.64362 -0.00003 -0.00017 0.00000 -0.00017 2.64345 R23 2.61411 -0.00000 -0.00008 0.00003 -0.00005 2.61406 R24 2.60490 0.00001 0.00012 -0.00004 0.00009 2.60498 R25 2.67342 0.00002 0.00015 -0.00003 0.00012 2.67354 R26 1.91674 -0.00001 0.00004 -0.00003 0.00000 1.91674 R27 2.86676 0.00000 -0.00002 -0.00002 -0.00003 2.86673 R28 2.06747 -0.00000 0.00001 -0.00002 -0.00001 2.06746 R29 2.06176 -0.00001 -0.00001 -0.00001 -0.00002 2.06174 R30 2.92051 -0.00000 0.00004 -0.00002 0.00003 2.92054 R31 2.06738 -0.00000 0.00001 -0.00001 0.00001 2.06739 R32 2.90783 -0.00001 -0.00002 -0.00003 -0.00004 2.90778 R33 2.07598 -0.00000 -0.00006 0.00002 -0.00004 2.07595 R34 2.92686 -0.00000 -0.00003 0.00005 0.00002 2.92688 R35 2.07335 0.00000 -0.00002 0.00002 -0.00000 2.07335 R36 2.06052 0.00000 0.00005 -0.00003 0.00002 2.06054 R37 2.74943 0.00000 0.00014 -0.00006 0.00008 2.74951 R38 2.54992 0.00000 -0.00001 0.00001 -0.00000 2.54992 R39 2.04942 -0.00001 0.00006 -0.00004 0.00002 2.04944 R40 2.04396 -0.00001 0.00005 -0.00003 0.00001 2.04397 A1 1.82930 0.00000 -0.00013 0.00012 -0.00001 1.82929 A2 1.81467 -0.00001 0.00021 -0.00005 0.00016 1.81483 A3 1.88953 0.00003 0.00007 0.00018 0.00026 1.88978 A4 1.77386 0.00001 -0.00005 -0.00001 -0.00005 1.77381 A5 2.05332 -0.00002 0.00011 -0.00018 -0.00007 2.05325 A6 2.07531 -0.00001 -0.00021 -0.00004 -0.00025 2.07506 A7 1.81627 0.00000 -0.00016 -0.00003 -0.00019 1.81608 A8 1.81726 -0.00000 -0.00007 -0.00004 -0.00011 1.81715 A9 1.90585 -0.00000 0.00006 -0.00002 0.00004 1.90588 A10 1.77791 0.00000 0.00005 0.00008 0.00013 1.77804 A11 2.08540 0.00000 0.00014 -0.00000 0.00014 2.08554 A12 2.03203 -0.00000 -0.00006 0.00001 -0.00005 2.03198 A13 1.98496 0.00008 0.00048 0.00009 0.00057 1.98553 A14 2.11369 -0.00006 -0.00013 -0.00016 -0.00030 2.11340 A15 1.90043 0.00001 0.00012 0.00021 0.00032 1.90075 A16 1.89383 0.00002 0.00010 0.00010 0.00020 1.89403 A17 1.92910 -0.00001 -0.00015 -0.00002 -0.00017 1.92893 A18 1.84218 -0.00000 -0.00001 0.00003 0.00003 1.84221 A19 1.89320 -0.00001 0.00003 -0.00010 -0.00007 1.89313 A20 1.94458 0.00001 -0.00006 0.00011 0.00006 1.94463 A21 2.08114 0.00001 0.00002 0.00001 0.00004 2.08118 A22 2.09012 -0.00001 -0.00003 0.00003 0.00000 2.09013 A23 2.10658 0.00000 0.00010 -0.00004 0.00005 2.10663 A24 2.24676 -0.00000 -0.00002 -0.00001 -0.00003 2.24674 A25 2.00923 0.00000 -0.00003 0.00001 -0.00002 2.00921 A26 2.02717 0.00000 0.00004 -0.00000 0.00004 2.02721 A27 1.94459 0.00001 -0.00008 -0.00003 -0.00012 1.94447 A28 1.91078 -0.00000 -0.00009 0.00018 0.00009 1.91087 A29 1.84218 -0.00000 0.00004 -0.00001 0.00003 1.84222 A30 1.92241 -0.00000 0.00002 -0.00000 0.00002 1.92243 A31 1.91751 -0.00001 0.00002 -0.00006 -0.00005 1.91746 A32 1.92501 0.00000 0.00009 -0.00007 0.00002 1.92503 A33 1.91334 0.00000 0.00004 0.00005 0.00008 1.91342 A34 1.88356 0.00000 0.00013 -0.00006 0.00008 1.88364 A35 1.92027 -0.00000 0.00009 -0.00004 0.00005 1.92032 A36 2.03096 -0.00001 -0.00015 0.00001 -0.00015 2.03081 A37 1.83890 -0.00000 -0.00014 0.00003 -0.00011 1.83880 A38 1.87495 0.00000 0.00003 0.00001 0.00004 1.87499 A39 1.91136 0.00000 -0.00009 0.00008 -0.00001 1.91135 A40 1.86268 -0.00001 0.00004 -0.00009 -0.00004 1.86263 A41 1.91308 0.00000 -0.00020 0.00006 -0.00013 1.91295 A42 1.95554 0.00001 -0.00006 0.00011 0.00004 1.95558 A43 1.92315 -0.00000 0.00019 -0.00010 0.00009 1.92325 A44 1.89684 -0.00000 0.00011 -0.00007 0.00004 1.89688 A45 1.87262 -0.00000 0.00005 0.00003 0.00008 1.87271 A46 1.91897 0.00000 0.00008 -0.00003 0.00005 1.91901 A47 1.93808 0.00000 -0.00003 0.00002 -0.00001 1.93807 A48 1.81268 -0.00000 -0.00002 -0.00005 -0.00007 1.81261 A49 1.95110 0.00000 -0.00007 0.00003 -0.00003 1.95106 A50 1.96457 -0.00000 -0.00001 -0.00000 -0.00001 1.96456 A51 1.89991 -0.00000 -0.00006 -0.00006 -0.00013 1.89978 A52 1.95327 -0.00000 0.00001 -0.00007 -0.00006 1.95322 A53 1.94591 0.00000 -0.00013 0.00012 -0.00001 1.94590 A54 1.79816 0.00000 0.00009 0.00000 0.00010 1.79826 A55 1.93894 0.00000 0.00008 -0.00006 0.00003 1.93897 A56 1.92257 0.00000 0.00003 0.00004 0.00007 1.92264 A57 2.14728 0.00000 0.00005 -0.00000 0.00005 2.14733 A58 2.13960 -0.00001 -0.00003 -0.00003 -0.00006 2.13953 A59 1.99622 0.00001 -0.00002 0.00003 0.00002 1.99624 A60 2.10131 0.00000 0.00004 -0.00001 0.00003 2.10133 A61 2.21869 0.00000 0.00004 -0.00001 0.00003 2.21872 A62 1.96318 -0.00001 -0.00007 0.00002 -0.00005 1.96313 A63 2.15768 0.00001 0.00002 0.00000 0.00002 2.15771 A64 1.99852 0.00000 -0.00001 0.00002 0.00001 1.99853 A65 2.12696 -0.00001 -0.00001 -0.00002 -0.00003 2.12692 A66 2.09528 -0.00000 -0.00000 0.00000 0.00000 2.09528 A67 2.06656 -0.00000 -0.00006 0.00002 -0.00004 2.06652 A68 2.12132 0.00000 0.00006 -0.00002 0.00004 2.12136 D1 -3.11925 -0.00001 -0.00009 -0.00023 -0.00032 -3.11958 D2 -1.26387 -0.00001 -0.00011 -0.00022 -0.00032 -1.26420 D3 0.95876 -0.00001 -0.00019 -0.00019 -0.00038 0.95838 D4 -1.62205 -0.00002 -0.00072 -0.00012 -0.00084 -1.62289 D5 2.77573 -0.00001 -0.00089 -0.00010 -0.00100 2.77474 D6 0.47745 0.00001 -0.00065 0.00009 -0.00056 0.47690 D7 0.79777 0.00000 -0.00009 -0.00059 -0.00068 0.79709 D8 2.69449 0.00000 -0.00018 -0.00048 -0.00066 2.69383 D9 -1.30388 -0.00003 -0.00023 -0.00076 -0.00099 -1.30487 D10 -1.25914 0.00001 0.00069 0.00021 0.00090 -1.25824 D11 -3.11542 0.00001 0.00072 0.00014 0.00086 -3.11456 D12 0.98615 0.00001 0.00080 0.00017 0.00097 0.98712 D13 0.79739 -0.00001 -0.00041 0.00003 -0.00039 0.79700 D14 2.68301 -0.00001 -0.00053 0.00000 -0.00052 2.68249 D15 -1.33326 -0.00001 -0.00045 0.00008 -0.00037 -1.33363 D16 -1.81149 -0.00001 -0.00174 -0.00070 -0.00244 -1.81392 D17 2.58684 -0.00001 -0.00156 -0.00068 -0.00224 2.58460 D18 0.28714 -0.00001 -0.00175 -0.00075 -0.00250 0.28464 D19 1.68068 0.00000 0.00178 -0.00007 0.00171 1.68239 D20 -0.45008 -0.00000 0.00186 -0.00016 0.00170 -0.44838 D21 -2.52189 -0.00000 0.00178 -0.00017 0.00161 -2.52028 D22 -2.35203 0.00000 0.00102 -0.00045 0.00057 -2.35146 D23 -0.39156 -0.00000 0.00107 -0.00052 0.00056 -0.39100 D24 1.79426 -0.00000 0.00109 -0.00053 0.00056 1.79483 D25 -2.64472 -0.00000 -0.00062 -0.00007 -0.00069 -2.64541 D26 1.66254 -0.00000 -0.00069 -0.00001 -0.00070 1.66184 D27 -0.49969 -0.00000 -0.00064 -0.00011 -0.00075 -0.50044 D28 -2.27337 0.00000 0.00028 0.00013 0.00041 -2.27296 D29 -0.04545 -0.00000 0.00021 0.00013 0.00033 -0.04512 D30 1.99531 0.00000 0.00037 0.00009 0.00046 1.99576 D31 2.44486 0.00001 -0.00051 0.00013 -0.00037 2.44448 D32 0.32457 0.00000 -0.00041 0.00001 -0.00039 0.32418 D33 -1.72658 0.00001 -0.00046 0.00011 -0.00035 -1.72693 D34 1.14939 0.00000 0.00026 0.00000 0.00026 1.14965 D35 -0.99344 0.00000 0.00016 0.00003 0.00020 -0.99324 D36 -3.06809 0.00000 0.00031 -0.00001 0.00031 -3.06778 D37 -1.88215 -0.00000 -0.00071 0.00000 -0.00071 -1.88286 D38 2.25820 -0.00001 -0.00081 0.00004 -0.00077 2.25743 D39 0.18355 -0.00000 -0.00066 -0.00001 -0.00066 0.18289 D40 0.08792 -0.00000 -0.00092 0.00012 -0.00080 0.08712 D41 -3.06747 -0.00000 -0.00085 -0.00006 -0.00091 -3.06838 D42 3.11840 0.00000 0.00005 0.00012 0.00017 3.11857 D43 -0.03699 0.00000 0.00012 -0.00006 0.00006 -0.03693 D44 3.07075 0.00000 0.00060 -0.00001 0.00059 3.07134 D45 -0.07778 0.00000 0.00069 0.00003 0.00072 -0.07706 D46 0.04084 -0.00000 -0.00038 -0.00001 -0.00039 0.04045 D47 -3.10769 -0.00000 -0.00028 0.00002 -0.00026 -3.10795 D48 -3.14008 0.00001 0.00052 0.00013 0.00065 -3.13943 D49 0.01524 0.00001 0.00045 0.00030 0.00075 0.01599 D50 -0.00611 -0.00001 -0.00063 -0.00019 -0.00083 -0.00694 D51 -3.13398 -0.00001 -0.00070 -0.00002 -0.00072 -3.13470 D52 -3.13903 -0.00000 -0.00064 -0.00010 -0.00073 -3.13976 D53 0.00509 -0.00001 -0.00069 -0.00042 -0.00112 0.00398 D54 0.01026 0.00001 0.00052 0.00023 0.00075 0.01101 D55 -3.12880 0.00000 0.00047 -0.00010 0.00037 -3.12843 D56 1.16144 -0.00000 -0.00053 0.00003 -0.00050 1.16094 D57 -3.05841 -0.00001 -0.00057 0.00003 -0.00054 -3.05895 D58 -0.94420 -0.00000 -0.00034 -0.00005 -0.00039 -0.94459 D59 -2.99772 0.00000 -0.00068 0.00023 -0.00045 -2.99817 D60 -0.93439 -0.00000 -0.00072 0.00023 -0.00049 -0.93487 D61 1.17983 0.00000 -0.00049 0.00015 -0.00034 1.17949 D62 -0.87375 0.00000 -0.00054 0.00010 -0.00044 -0.87420 D63 1.18958 -0.00000 -0.00059 0.00011 -0.00048 1.18910 D64 -2.97939 0.00000 -0.00036 0.00003 -0.00033 -2.97972 D65 1.78520 -0.00000 0.00018 -0.00026 -0.00008 1.78512 D66 -0.24661 -0.00000 0.00008 -0.00021 -0.00013 -0.24675 D67 -2.36920 0.00000 0.00013 -0.00019 -0.00006 -2.36926 D68 -2.33970 0.00000 0.00023 -0.00024 -0.00001 -2.33971 D69 1.91168 0.00000 0.00013 -0.00019 -0.00006 1.91161 D70 -0.21092 0.00000 0.00018 -0.00017 0.00001 -0.21090 D71 -0.28474 -0.00000 -0.00002 -0.00019 -0.00020 -0.28495 D72 -2.31656 -0.00000 -0.00012 -0.00014 -0.00026 -2.31681 D73 1.84404 0.00000 -0.00006 -0.00012 -0.00018 1.84386 D74 -2.53501 0.00001 0.00038 -0.00003 0.00035 -2.53465 D75 -0.45920 0.00000 0.00041 -0.00013 0.00028 -0.45891 D76 1.59897 0.00001 0.00054 -0.00011 0.00043 1.59940 D77 1.65616 0.00000 0.00051 -0.00014 0.00037 1.65653 D78 -2.55122 -0.00000 0.00054 -0.00024 0.00030 -2.55092 D79 -0.49305 0.00000 0.00066 -0.00021 0.00045 -0.49260 D80 -0.47317 -0.00000 0.00023 -0.00004 0.00020 -0.47298 D81 1.60264 -0.00001 0.00026 -0.00014 0.00012 1.60276 D82 -2.62238 -0.00000 0.00039 -0.00012 0.00027 -2.62211 D83 0.45707 0.00000 -0.00040 0.00012 -0.00028 0.45679 D84 -1.58122 0.00000 -0.00038 0.00023 -0.00016 -1.58138 D85 2.63233 0.00000 -0.00054 0.00027 -0.00027 2.63206 D86 2.45610 -0.00000 -0.00031 0.00012 -0.00020 2.45591 D87 0.41781 0.00000 -0.00029 0.00022 -0.00007 0.41774 D88 -1.65182 -0.00000 -0.00045 0.00026 -0.00019 -1.65201 D89 -1.71350 -0.00000 -0.00041 0.00012 -0.00029 -1.71379 D90 2.53139 0.00000 -0.00039 0.00022 -0.00016 2.53123 D91 0.46176 -0.00000 -0.00055 0.00027 -0.00028 0.46148 D92 3.14003 -0.00000 0.00032 -0.00004 0.00028 3.14031 D93 -0.00965 -0.00000 0.00039 -0.00018 0.00021 -0.00944 D94 -0.00430 0.00001 0.00039 0.00031 0.00069 -0.00361 D95 3.12921 0.00001 0.00045 0.00017 0.00062 3.12983 D96 -0.01815 -0.00000 0.00010 -0.00013 -0.00003 -0.01817 D97 3.13179 -0.00000 0.00003 0.00001 0.00005 3.13184 D98 3.13088 -0.00000 -0.00000 -0.00017 -0.00017 3.13071 D99 -0.00237 -0.00000 -0.00007 -0.00003 -0.00009 -0.00246 Item Value Threshold Converged? Maximum Force 0.000349 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.008405 0.010000 YES RMS Displacement 0.001538 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.6561 -DE/DX = -0.0003 ! ! R2 R(1,4) 1.5805 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.5891 -DE/DX = 0.0 ! ! R4 R(1,11) 1.4905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6467 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5879 -DE/DX = 0.0 ! ! R7 R(2,7) 1.595 -DE/DX = 0.0 ! ! R8 R(2,12) 1.4884 -DE/DX = 0.0 ! ! R9 R(4,17) 1.4532 -DE/DX = 0.0001 ! ! R10 R(5,26) 0.9884 -DE/DX = 0.0 ! ! R11 R(6,27) 0.9902 -DE/DX = -0.0001 ! ! R12 R(7,28) 0.9722 -DE/DX = 0.0 ! ! R13 R(8,20) 1.4142 -DE/DX = 0.0 ! ! R14 R(8,29) 0.9772 -DE/DX = 0.0 ! ! R15 R(9,21) 1.4277 -DE/DX = 0.0 ! ! R16 R(9,30) 0.9694 -DE/DX = 0.0 ! ! R17 R(10,18) 1.4144 -DE/DX = 0.0 ! ! R18 R(10,19) 1.4297 -DE/DX = 0.0 ! ! R19 R(13,22) 1.2242 -DE/DX = 0.0 ! ! R20 R(14,23) 1.2184 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4711 -DE/DX = 0.0 ! ! R22 R(15,22) 1.3989 -DE/DX = 0.0 ! ! R23 R(15,24) 1.3833 -DE/DX = 0.0 ! ! R24 R(16,22) 1.3785 -DE/DX = 0.0 ! ! R25 R(16,23) 1.4147 -DE/DX = 0.0 ! ! R26 R(16,31) 1.0143 -DE/DX = 0.0 ! ! R27 R(17,19) 1.517 -DE/DX = 0.0 ! ! R28 R(17,32) 1.0941 -DE/DX = 0.0 ! ! R29 R(17,33) 1.091 -DE/DX = 0.0 ! ! R30 R(18,20) 1.5455 -DE/DX = 0.0 ! ! R31 R(18,34) 1.094 -DE/DX = 0.0 ! ! R32 R(19,21) 1.5388 -DE/DX = 0.0 ! ! R33 R(19,35) 1.0986 -DE/DX = 0.0 ! ! R34 R(20,21) 1.5488 -DE/DX = 0.0 ! ! R35 R(20,36) 1.0972 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0904 -DE/DX = 0.0 ! ! R37 R(23,25) 1.4549 -DE/DX = 0.0 ! ! R38 R(24,25) 1.3494 -DE/DX = 0.0 ! ! R39 R(24,38) 1.0845 -DE/DX = 0.0 ! ! R40 R(25,39) 1.0816 -DE/DX = 0.0 ! ! A1 A(3,1,4) 104.8111 -DE/DX = 0.0 ! ! A2 A(3,1,5) 103.9728 -DE/DX = 0.0 ! ! A3 A(3,1,11) 108.2619 -DE/DX = 0.0 ! ! A4 A(4,1,5) 101.6348 -DE/DX = 0.0 ! ! A5 A(4,1,11) 117.6465 -DE/DX = 0.0 ! ! A6 A(5,1,11) 118.9068 -DE/DX = 0.0 ! ! A7 A(3,2,6) 104.0646 -DE/DX = 0.0 ! ! A8 A(3,2,7) 104.1215 -DE/DX = 0.0 ! ! A9 A(3,2,12) 109.1969 -DE/DX = 0.0 ! ! A10 A(6,2,7) 101.8666 -DE/DX = 0.0 ! ! A11 A(6,2,12) 119.4844 -DE/DX = 0.0 ! ! A12 A(7,2,12) 116.4269 -DE/DX = 0.0 ! ! A13 A(1,3,2) 113.7296 -DE/DX = 0.0001 ! ! A14 A(1,4,17) 121.1056 -DE/DX = -0.0001 ! ! A15 A(1,5,26) 108.8865 -DE/DX = 0.0 ! ! A16 A(2,6,27) 108.5086 -DE/DX = 0.0 ! ! A17 A(2,7,28) 110.5294 -DE/DX = 0.0 ! ! A18 A(20,8,29) 105.5491 -DE/DX = 0.0 ! ! A19 A(21,9,30) 108.4726 -DE/DX = 0.0 ! ! A20 A(18,10,19) 111.4161 -DE/DX = 0.0 ! ! A21 A(18,15,22) 119.2408 -DE/DX = 0.0 ! ! A22 A(18,15,24) 119.7552 -DE/DX = 0.0 ! ! A23 A(22,15,24) 120.6982 -DE/DX = 0.0 ! ! A24 A(22,16,23) 128.7301 -DE/DX = 0.0 ! ! A25 A(22,16,31) 115.1204 -DE/DX = 0.0 ! ! A26 A(23,16,31) 116.1483 -DE/DX = 0.0 ! ! A27 A(4,17,19) 111.4166 -DE/DX = 0.0 ! ! A28 A(4,17,32) 109.4794 -DE/DX = 0.0 ! ! A29 A(4,17,33) 105.5494 -DE/DX = 0.0 ! ! A30 A(19,17,32) 110.146 -DE/DX = 0.0 ! ! A31 A(19,17,33) 109.8651 -DE/DX = 0.0 ! ! A32 A(32,17,33) 110.2951 -DE/DX = 0.0 ! ! A33 A(10,18,15) 109.6263 -DE/DX = 0.0 ! ! A34 A(10,18,20) 107.92 -DE/DX = 0.0 ! ! A35 A(10,18,34) 110.0232 -DE/DX = 0.0 ! ! A36 A(15,18,20) 116.3653 -DE/DX = 0.0 ! ! A37 A(15,18,34) 105.3612 -DE/DX = 0.0 ! ! A38 A(20,18,34) 107.4268 -DE/DX = 0.0 ! ! A39 A(10,19,17) 109.513 -DE/DX = 0.0 ! ! A40 A(10,19,21) 106.7236 -DE/DX = 0.0 ! ! A41 A(10,19,35) 109.6114 -DE/DX = 0.0 ! ! A42 A(17,19,21) 112.0441 -DE/DX = 0.0 ! ! A43 A(17,19,35) 110.1886 -DE/DX = 0.0 ! ! A44 A(21,19,35) 108.6806 -DE/DX = 0.0 ! ! A45 A(8,20,18) 107.2935 -DE/DX = 0.0 ! ! A46 A(8,20,21) 109.9487 -DE/DX = 0.0 ! ! A47 A(8,20,36) 111.0436 -DE/DX = 0.0 ! ! A48 A(18,20,21) 103.859 -DE/DX = 0.0 ! ! A49 A(18,20,36) 111.7896 -DE/DX = 0.0 ! ! A50 A(21,20,36) 112.5618 -DE/DX = 0.0 ! ! A51 A(9,21,19) 108.8566 -DE/DX = 0.0 ! ! A52 A(9,21,20) 111.9142 -DE/DX = 0.0 ! ! A53 A(9,21,37) 111.4922 -DE/DX = 0.0 ! ! A54 A(19,21,20) 103.027 -DE/DX = 0.0 ! ! A55 A(19,21,37) 111.0931 -DE/DX = 0.0 ! ! A56 A(20,21,37) 110.155 -DE/DX = 0.0 ! ! A57 A(13,22,15) 123.0302 -DE/DX = 0.0 ! ! A58 A(13,22,16) 122.5898 -DE/DX = 0.0 ! ! A59 A(15,22,16) 114.375 -DE/DX = 0.0 ! ! A60 A(14,23,16) 120.396 -DE/DX = 0.0 ! ! A61 A(14,23,25) 127.1218 -DE/DX = 0.0 ! ! A62 A(16,23,25) 112.482 -DE/DX = 0.0 ! ! A63 A(15,24,25) 123.6262 -DE/DX = 0.0 ! ! A64 A(15,24,38) 114.5069 -DE/DX = 0.0 ! ! A65 A(25,24,38) 121.8656 -DE/DX = 0.0 ! ! A66 A(23,25,24) 120.0505 -DE/DX = 0.0 ! ! A67 A(23,25,39) 118.4053 -DE/DX = 0.0 ! ! A68 A(24,25,39) 121.5426 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -178.7201 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -72.4147 -DE/DX = 0.0 ! ! D3 D(11,1,3,2) 54.9331 -DE/DX = 0.0 ! ! D4 D(3,1,4,17) -92.9364 -DE/DX = 0.0 ! ! D5 D(5,1,4,17) 159.0379 -DE/DX = 0.0 ! ! D6 D(11,1,4,17) 27.3561 -DE/DX = 0.0 ! ! D7 D(3,1,5,26) 45.7089 -DE/DX = 0.0 ! ! D8 D(4,1,5,26) 154.3831 -DE/DX = 0.0 ! ! D9 D(11,1,5,26) -74.7069 -DE/DX = 0.0 ! ! D10 D(6,2,3,1) -72.1432 -DE/DX = 0.0 ! ! D11 D(7,2,3,1) -178.5003 -DE/DX = 0.0 ! ! D12 D(12,2,3,1) 56.5023 -DE/DX = 0.0 ! ! D13 D(3,2,6,27) 45.687 -DE/DX = 0.0 ! ! D14 D(7,2,6,27) 153.7254 -DE/DX = 0.0 ! ! D15 D(12,2,6,27) -76.3902 -DE/DX = 0.0 ! ! D16 D(3,2,7,28) -103.7905 -DE/DX = 0.0 ! ! D17 D(6,2,7,28) 148.2151 -DE/DX = 0.0 ! ! D18 D(12,2,7,28) 16.452 -DE/DX = 0.0 ! ! D19 D(1,4,17,19) 96.296 -DE/DX = 0.0 ! ! D20 D(1,4,17,32) -25.7877 -DE/DX = 0.0 ! ! D21 D(1,4,17,33) -144.4936 -DE/DX = 0.0 ! ! D22 D(29,8,20,18) -134.7616 -DE/DX = 0.0 ! ! D23 D(29,8,20,21) -22.4347 -DE/DX = 0.0 ! ! D24 D(29,8,20,36) 102.8036 -DE/DX = 0.0 ! ! D25 D(30,9,21,19) -151.5312 -DE/DX = 0.0 ! ! D26 D(30,9,21,20) 95.2566 -DE/DX = 0.0 ! ! D27 D(30,9,21,37) -28.6301 -DE/DX = 0.0 ! ! D28 D(19,10,18,15) -130.2546 -DE/DX = 0.0 ! ! D29 D(19,10,18,20) -2.6043 -DE/DX = 0.0 ! ! D30 D(19,10,18,34) 114.3227 -DE/DX = 0.0 ! ! D31 D(18,10,19,17) 140.08 -DE/DX = 0.0 ! ! D32 D(18,10,19,21) 18.5966 -DE/DX = 0.0 ! ! D33 D(18,10,19,35) -98.9256 -DE/DX = 0.0 ! ! D34 D(22,15,18,10) 65.8551 -DE/DX = 0.0 ! ! D35 D(22,15,18,20) -56.9199 -DE/DX = 0.0 ! ! D36 D(22,15,18,34) -175.7886 -DE/DX = 0.0 ! ! D37 D(24,15,18,10) -107.8395 -DE/DX = 0.0 ! ! D38 D(24,15,18,20) 129.3855 -DE/DX = 0.0 ! ! D39 D(24,15,18,34) 10.5168 -DE/DX = 0.0 ! ! D40 D(18,15,22,13) 5.0374 -DE/DX = 0.0 ! ! D41 D(18,15,22,16) -175.753 -DE/DX = 0.0 ! ! D42 D(24,15,22,13) 178.671 -DE/DX = 0.0 ! ! D43 D(24,15,22,16) -2.1194 -DE/DX = 0.0 ! ! D44 D(18,15,24,25) 175.941 -DE/DX = 0.0 ! ! D45 D(18,15,24,38) -4.4563 -DE/DX = 0.0 ! ! D46 D(22,15,24,25) 2.34 -DE/DX = 0.0 ! ! D47 D(22,15,24,38) -178.0574 -DE/DX = 0.0 ! ! D48 D(23,16,22,13) -179.9131 -DE/DX = 0.0 ! ! D49 D(23,16,22,15) 0.8734 -DE/DX = 0.0 ! ! D50 D(31,16,22,13) -0.3504 -DE/DX = 0.0 ! ! D51 D(31,16,22,15) -179.5638 -DE/DX = 0.0 ! ! D52 D(22,16,23,14) -179.853 -DE/DX = 0.0 ! ! D53 D(22,16,23,25) 0.2918 -DE/DX = 0.0 ! ! D54 D(31,16,23,14) 0.588 -DE/DX = 0.0 ! ! D55 D(31,16,23,25) -179.2672 -DE/DX = 0.0 ! ! D56 D(4,17,19,10) 66.5457 -DE/DX = 0.0 ! ! D57 D(4,17,19,21) -175.2341 -DE/DX = 0.0 ! ! D58 D(4,17,19,35) -54.0985 -DE/DX = 0.0 ! ! D59 D(32,17,19,10) -171.7566 -DE/DX = 0.0 ! ! D60 D(32,17,19,21) -53.5363 -DE/DX = 0.0 ! ! D61 D(32,17,19,35) 67.5993 -DE/DX = 0.0 ! ! D62 D(33,17,19,10) -50.0625 -DE/DX = 0.0 ! ! D63 D(33,17,19,21) 68.1578 -DE/DX = 0.0 ! ! D64 D(33,17,19,35) -170.7066 -DE/DX = 0.0 ! ! D65 D(10,18,20,8) 102.2844 -DE/DX = 0.0 ! ! D66 D(10,18,20,21) -14.1298 -DE/DX = 0.0 ! ! D67 D(10,18,20,36) -135.7454 -DE/DX = 0.0 ! ! D68 D(15,18,20,8) -134.0548 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 109.5309 -DE/DX = 0.0 ! ! D70 D(15,18,20,36) -12.0847 -DE/DX = 0.0 ! ! D71 D(34,18,20,8) -16.3146 -DE/DX = 0.0 ! ! D72 D(34,18,20,21) -132.7288 -DE/DX = 0.0 ! ! D73 D(34,18,20,36) 105.6556 -DE/DX = 0.0 ! ! D74 D(10,19,21,9) -145.2452 -DE/DX = 0.0 ! ! D75 D(10,19,21,20) -26.31 -DE/DX = 0.0 ! ! D76 D(10,19,21,37) 91.6143 -DE/DX = 0.0 ! ! D77 D(17,19,21,9) 94.8907 -DE/DX = 0.0 ! ! D78 D(17,19,21,20) -146.1741 -DE/DX = 0.0 ! ! D79 D(17,19,21,37) -28.2498 -DE/DX = 0.0 ! ! D80 D(35,19,21,9) -27.1108 -DE/DX = 0.0 ! ! D81 D(35,19,21,20) 91.8244 -DE/DX = 0.0 ! ! D82 D(35,19,21,37) -150.2513 -DE/DX = 0.0 ! ! D83 D(8,20,21,9) 26.188 -DE/DX = 0.0 ! ! D84 D(8,20,21,19) -90.5973 -DE/DX = 0.0 ! ! D85 D(8,20,21,37) 150.8214 -DE/DX = 0.0 ! ! D86 D(18,20,21,9) 140.7244 -DE/DX = 0.0 ! ! D87 D(18,20,21,19) 23.939 -DE/DX = 0.0 ! ! D88 D(18,20,21,37) -94.6423 -DE/DX = 0.0 ! ! D89 D(36,20,21,9) -98.1766 -DE/DX = 0.0 ! ! D90 D(36,20,21,19) 145.0381 -DE/DX = 0.0 ! ! D91 D(36,20,21,37) 26.4568 -DE/DX = 0.0 ! ! D92 D(14,23,25,24) 179.9103 -DE/DX = 0.0 ! ! D93 D(14,23,25,39) -0.553 -DE/DX = 0.0 ! ! D94 D(16,23,25,24) -0.2464 -DE/DX = 0.0 ! ! D95 D(16,23,25,39) 179.2904 -DE/DX = 0.0 ! ! D96 D(15,24,25,23) -1.0397 -DE/DX = 0.0 ! ! D97 D(15,24,25,39) 179.4385 -DE/DX = 0.0 ! ! D98 D(38,24,25,23) 179.386 -DE/DX = 0.0 ! ! D99 D(38,24,25,39) -0.1358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.765710 0.000000 3 O 1.656098 1.646698 0.000000 4 O 1.580488 4.077547 2.564918 0.000000 5 O 1.589105 3.247950 2.557113 2.456872 0.000000 6 O 3.244012 1.587885 2.550266 4.586609 4.124931 7 O 4.084323 1.594953 2.556769 5.110709 4.599461 8 O 6.355412 7.133270 5.901528 5.520589 7.687109 9 O 5.025894 6.132686 5.016878 4.465468 6.555641 10 O 4.213211 5.802296 4.200436 2.927691 5.173874 11 O 1.490455 3.095941 2.551682 2.627834 2.652640 12 O 3.126706 1.488378 2.557084 4.536671 2.850949 13 O 6.091023 8.282273 6.687213 4.613203 6.993178 14 O 9.570130 11.631763 9.994181 8.000500 9.950226 15 N 6.463452 8.148008 6.547464 5.020009 7.281979 16 N 7.671900 9.807058 8.162409 6.100901 8.275335 17 C 2.642478 4.950671 3.450117 1.453170 3.823479 18 C 5.570876 6.974847 5.438322 4.311574 6.585607 19 C 3.495390 5.134412 3.615037 2.454181 4.778271 20 C 5.903736 7.220260 5.801541 4.812754 7.169140 21 C 4.794602 6.341304 4.954846 3.821198 6.170406 22 C 6.595415 8.641865 7.011155 5.064124 7.378223 23 C 8.572569 10.548573 8.912513 7.013121 9.055921 24 C 7.399176 8.904239 7.334933 5.983018 8.055941 25 C 8.374705 10.038649 8.446274 6.891151 8.888578 26 H 2.125819 2.758966 2.586405 3.293155 0.988428 27 H 2.746136 2.121366 2.576560 4.087247 3.766771 28 H 4.580904 2.139285 3.088173 5.579605 4.800517 29 H 6.135930 6.789074 5.681497 5.484586 7.572955 30 H 5.734679 6.934955 5.870161 5.165391 7.263929 31 H 7.995556 10.298270 8.660441 6.428055 8.563542 32 H 2.705958 4.922163 3.646098 2.090216 4.046316 33 H 3.437514 5.931108 4.405247 2.037669 4.333861 34 H 6.044040 7.068599 5.622654 4.923655 7.010978 35 H 3.251421 4.322128 2.927363 2.673314 4.632188 36 H 6.817485 8.273663 6.841482 5.643801 8.061324 37 H 5.114845 6.999548 5.586374 4.024352 6.412614 38 H 7.481428 8.665790 7.176436 6.193274 8.147772 39 H 9.184233 10.710843 9.156458 7.740580 9.613141 6 7 8 9 10 6 O 0.000000 7 O 2.471201 0.000000 8 O 7.114229 7.014880 0.000000 9 O 5.679612 6.488213 2.633702 0.000000 10 O 6.276705 6.146101 3.189462 3.543362 0.000000 11 O 2.814252 4.519370 6.712419 4.859264 5.077141 12 O 2.657648 2.621483 8.407119 7.378346 6.669933 13 O 8.464906 8.894488 4.362491 4.277412 3.008483 14 O 12.247117 12.028376 7.490815 8.532052 6.095454 15 N 8.608550 8.389872 3.591005 4.783064 2.358458 16 N 10.252243 10.293258 5.649046 6.329992 4.192185 17 C 5.097455 5.857290 4.582501 3.275533 2.407100 18 C 7.349134 7.126522 2.384904 3.618618 1.414413 19 C 5.295043 5.643793 3.116375 2.413736 1.429650 20 C 7.261003 7.383865 1.414179 2.467331 2.394622 21 C 6.207842 6.774974 2.427622 1.427690 2.382798 22 C 9.000654 9.108428 4.404472 4.972426 2.974689 23 C 11.137521 10.901848 6.303824 7.399087 4.928279 24 C 9.527404 8.995872 4.407966 6.013908 3.335928 25 C 10.711949 10.196009 5.671123 7.178763 4.485633 26 H 3.775526 4.111272 8.209884 7.104163 5.872231 27 H 0.990219 3.304587 6.991458 5.276814 6.008081 28 H 3.281362 0.972176 7.667329 7.324401 6.619747 29 H 6.572269 6.705274 0.977154 1.971749 3.599510 30 H 6.346442 7.348483 3.163226 0.969446 4.300397 31 H 10.677102 10.905157 6.349548 6.720017 4.864152 32 H 4.740683 5.943912 4.937706 3.046462 3.351687 33 H 6.136866 6.867280 4.977821 3.855108 2.586142 34 H 7.540452 6.980367 2.338280 4.184752 2.063267 35 H 4.456184 4.670777 3.114300 2.436684 2.074856 36 H 8.257807 8.473202 2.077974 3.070154 3.242742 37 H 6.822379 7.605741 3.314318 2.089957 2.911297 38 H 9.348895 8.572438 4.214193 6.131415 3.464903 39 H 11.472067 10.768243 6.419607 8.118703 5.345773 11 12 13 14 15 11 O 0.000000 12 O 3.565390 0.000000 13 O 6.562851 9.049873 0.000000 14 O 10.465132 12.162490 4.569423 0.000000 15 N 7.278690 8.980607 2.307059 4.061350 0.000000 16 N 8.418790 10.448604 2.283957 2.286963 2.334285 17 C 3.083927 5.674478 3.521805 7.479908 4.303784 18 C 6.315549 7.950503 2.798472 5.529952 1.471060 19 C 4.012923 6.126488 3.318178 7.188206 3.461519 20 C 6.302120 8.356683 2.951414 6.416653 2.563544 21 C 4.964944 7.442944 2.931085 7.149913 3.453593 22 C 7.277933 9.389831 1.224153 3.590829 1.398944 23 C 9.464862 11.153208 3.619646 1.218402 2.846102 24 C 8.363154 9.676834 3.548995 3.576470 1.383328 25 C 9.367971 10.706904 4.070331 2.396044 2.408676 26 H 2.974506 2.001107 7.886261 10.819874 8.051749 27 H 1.958013 2.988295 7.927218 11.855418 8.315564 28 H 5.185165 2.651213 9.450504 12.310581 8.809879 29 H 6.294481 8.127864 4.765500 8.286217 4.368096 30 H 5.401626 8.159370 4.430195 8.767049 5.238950 31 H 8.643973 10.886075 2.470990 2.482184 3.240732 32 H 2.570724 5.689873 4.110985 8.343518 5.175014 33 H 3.908380 6.522340 2.800421 6.678964 3.955831 34 H 6.875950 8.084534 3.844394 5.919269 2.052687 35 H 3.737831 5.468057 4.388082 8.109022 4.242579 36 H 7.147856 9.391065 2.750216 6.016985 2.634469 37 H 5.184271 7.989435 2.321613 6.818447 3.577532 38 H 8.498238 9.485755 4.385040 4.508587 2.081909 39 H 10.250663 11.344813 5.151893 2.704876 3.389543 16 17 18 19 20 16 N 0.000000 17 C 5.367724 0.000000 18 C 3.695339 3.561295 0.000000 19 C 5.084497 1.517027 2.349717 0.000000 20 C 4.407640 3.717193 1.545469 2.416829 0.000000 21 C 4.942250 2.534044 2.435994 1.538755 1.548828 22 C 1.378452 4.195935 2.476203 3.761639 3.103575 23 C 1.414713 6.452101 4.314418 6.043975 5.243108 24 C 2.675250 5.486437 2.469311 4.623081 3.682123 25 C 2.385879 6.434337 3.733543 5.763936 4.855644 26 H 9.169509 4.632239 7.266482 5.451590 7.829241 27 H 9.802850 4.506105 7.120563 4.914814 6.974084 28 H 10.696826 6.472104 7.615417 6.283262 8.024776 29 H 6.327356 4.498727 3.095232 3.120791 1.922392 30 H 6.545345 3.868934 4.240249 3.209770 2.915792 31 H 1.014293 5.648638 4.494627 5.582202 5.032730 32 H 6.159347 1.094060 4.361750 2.154436 4.170512 33 H 4.577926 1.091038 3.589428 2.148624 3.865577 34 H 4.385875 4.374940 1.094009 3.048883 2.144307 35 H 6.075595 2.158356 2.930184 1.098563 2.911431 36 H 4.054729 4.443896 2.202521 3.336242 1.097171 37 H 4.542749 2.597039 2.968766 2.182738 2.179815 38 H 3.757002 5.811395 2.581128 4.774651 3.825837 39 H 3.376885 7.389509 4.594167 6.681196 5.752568 21 22 23 24 25 21 C 0.000000 22 C 3.575465 0.000000 23 C 6.018898 2.518279 0.000000 24 C 4.749268 2.417961 2.429781 0.000000 25 C 5.857818 2.846251 1.454935 1.349360 0.000000 26 H 6.851359 8.245122 9.906942 8.777809 9.653552 27 H 5.773781 8.563038 10.773396 9.327239 10.470086 28 H 7.502098 9.576046 11.212439 9.299851 10.454603 29 H 2.309154 5.023328 7.104013 5.300705 6.560392 30 H 1.963469 5.244934 7.686070 6.509387 7.595105 31 H 5.363656 2.028796 2.072424 3.689457 3.306232 32 H 2.730488 4.970306 7.335017 6.428603 7.386690 33 H 2.841798 3.541270 5.733361 5.151912 5.923484 34 H 3.242959 3.338514 4.711636 2.460425 3.809620 35 H 2.158117 4.752130 6.937810 5.264322 6.493536 36 H 2.215095 2.896323 4.916940 3.712669 4.698441 37 H 1.090381 3.264290 5.776666 4.952975 5.883117 38 H 5.003028 3.358951 3.432080 1.084506 2.131210 39 H 6.833525 3.927805 2.187223 2.125483 1.081616 26 27 28 29 30 26 H 0.000000 27 H 3.591557 0.000000 28 H 4.206692 4.097993 0.000000 29 H 8.050925 6.432358 7.443715 0.000000 30 H 7.841247 5.870883 8.210858 2.489479 0.000000 31 H 9.498241 10.149191 11.335399 6.943445 6.829035 32 H 4.781719 4.012795 6.658018 4.644925 3.489198 33 H 5.242763 5.504749 7.427109 5.027995 4.293541 34 H 7.592528 7.452776 7.399222 3.179894 4.874838 35 H 5.135278 4.222090 5.358071 2.947300 3.373914 36 H 8.773620 7.915785 9.121056 2.578239 3.199810 37 H 7.184207 6.260624 8.330637 3.238561 2.189201 38 H 8.777172 9.260573 8.827394 5.144966 6.719091 39 H 10.335089 11.290622 10.953776 7.348290 8.565271 31 32 33 34 35 31 H 0.000000 32 H 6.341515 0.000000 33 H 4.737345 1.793150 0.000000 34 H 5.284240 5.179909 4.538940 0.000000 35 H 6.632696 2.545051 3.056641 3.301405 0.000000 36 H 4.598929 4.837247 4.381284 2.810957 3.952792 37 H 4.774817 2.684143 2.537829 3.944754 3.027965 38 H 4.770709 6.757836 5.664277 2.097672 5.206906 39 H 4.219816 8.370883 6.916579 4.470007 7.331550 36 37 38 39 36 H 0.000000 37 H 2.391375 0.000000 38 H 4.031758 5.418893 0.000000 39 H 5.614408 6.923586 2.487731 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.701219 -1.093114 -0.796971 2 15 0 -4.668125 -0.104547 0.877295 3 8 0 -3.056325 -0.337028 0.633027 4 8 0 -1.127286 -1.236903 -0.798001 5 8 0 -3.160179 -2.596036 -0.560675 6 8 0 -5.051650 1.046291 -0.147333 7 8 0 -4.743490 0.661517 2.274200 8 8 0 1.637892 3.229703 0.899091 9 8 0 0.157000 3.013979 -1.268121 10 8 0 1.118945 0.106390 0.514014 11 8 0 -3.325318 -0.314854 -1.904340 12 8 0 -5.368614 -1.415630 0.802177 13 8 0 3.221755 0.052973 -1.636870 14 8 0 6.753457 -2.196527 0.192461 15 7 0 3.472772 0.152590 0.654328 16 7 0 4.969523 -1.054189 -0.669420 17 6 0 -0.281728 -0.228728 -1.414700 18 6 0 2.230820 0.920647 0.832267 19 6 0 0.230394 0.766553 -0.390730 20 6 0 2.110453 2.229049 0.018591 21 6 0 1.030484 1.907156 -1.043915 22 6 0 3.839883 -0.265243 -0.629295 23 6 0 5.777159 -1.498846 0.403620 24 6 0 4.190609 -0.258465 1.763085 25 6 0 5.294166 -1.031887 1.694164 26 1 0 -4.054004 -2.595031 -0.138696 27 1 0 -4.642928 0.835450 -1.024274 28 1 0 -5.023840 0.055421 2.980724 29 1 0 0.935430 3.699675 0.408680 30 1 0 0.483585 3.513126 -2.032332 31 1 0 5.249939 -1.357900 -1.595658 32 1 0 -0.844032 0.290549 -2.196450 33 1 0 0.555395 -0.775971 -1.850722 34 1 0 2.206311 1.190530 1.892181 35 1 0 -0.609372 1.201181 0.168496 36 1 0 3.068787 2.519412 -0.429820 37 1 0 1.501410 1.575928 -1.969900 38 1 0 3.799293 0.097720 2.709741 39 1 0 5.835159 -1.326379 2.583261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3785669 0.0841089 0.0793591 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.27722 -77.27401 -19.22066 -19.21197 -19.21061 Alpha occ. eigenvalues -- -19.19952 -19.19889 -19.19533 -19.17840 -19.15917 Alpha occ. eigenvalues -- -19.14889 -19.14303 -19.14181 -19.13325 -14.42021 Alpha occ. eigenvalues -- -14.39955 -10.35463 -10.31380 -10.30459 -10.27569 Alpha occ. eigenvalues -- -10.26967 -10.26781 -10.26391 -10.26210 -10.21347 Alpha occ. eigenvalues -- -6.72215 -6.71894 -4.88673 -4.88573 -4.88380 Alpha occ. eigenvalues -- -4.88365 -4.88238 -4.88063 -1.13712 -1.10804 Alpha occ. eigenvalues -- -1.09807 -1.08003 -1.06717 -1.06241 -1.05730 Alpha occ. eigenvalues -- -1.05005 -1.04435 -1.03014 -0.99561 -0.99213 Alpha occ. eigenvalues -- -0.98460 -0.94033 -0.81873 -0.80389 -0.77697 Alpha occ. eigenvalues -- -0.73012 -0.70298 -0.68013 -0.66585 -0.63901 Alpha occ. eigenvalues -- -0.63237 -0.61241 -0.59247 -0.58320 -0.56602 Alpha occ. eigenvalues -- -0.55767 -0.55185 -0.53977 -0.53282 -0.52485 Alpha occ. eigenvalues -- -0.51533 -0.50728 -0.50055 -0.49467 -0.48612 Alpha occ. eigenvalues -- -0.47435 -0.47243 -0.46703 -0.46622 -0.45511 Alpha occ. eigenvalues -- -0.45079 -0.44594 -0.43061 -0.42416 -0.42163 Alpha occ. eigenvalues -- -0.41535 -0.40965 -0.40814 -0.39875 -0.38783 Alpha occ. eigenvalues -- -0.38040 -0.37899 -0.37502 -0.36724 -0.36557 Alpha occ. eigenvalues -- -0.36054 -0.35912 -0.34811 -0.32789 -0.32530 Alpha occ. eigenvalues -- -0.32174 -0.31375 -0.31235 -0.30996 -0.29714 Alpha occ. eigenvalues -- -0.28871 -0.28643 -0.27063 -0.25577 Alpha virt. eigenvalues -- -0.04806 -0.00634 0.01208 0.02656 0.04906 Alpha virt. eigenvalues -- 0.06481 0.06965 0.07248 0.08500 0.08826 Alpha virt. eigenvalues -- 0.09506 0.10455 0.10792 0.11061 0.11269 Alpha virt. eigenvalues -- 0.11482 0.12747 0.12973 0.13866 0.14338 Alpha virt. eigenvalues -- 0.14547 0.15207 0.15330 0.16575 0.17740 Alpha virt. eigenvalues -- 0.18649 0.19181 0.19662 0.20450 0.20898 Alpha virt. eigenvalues -- 0.21579 0.22375 0.23199 0.24095 0.25436 Alpha virt. eigenvalues -- 0.26029 0.27827 0.28485 0.29677 0.30278 Alpha virt. eigenvalues -- 0.31015 0.32064 0.33760 0.34771 0.35826 Alpha virt. eigenvalues -- 0.37845 0.37928 0.38615 0.43049 0.44087 Alpha virt. eigenvalues -- 0.45968 0.46704 0.48660 0.50056 0.50625 Alpha virt. eigenvalues -- 0.52095 0.52964 0.53847 0.54399 0.55001 Alpha virt. eigenvalues -- 0.55396 0.56670 0.57252 0.57736 0.58748 Alpha virt. eigenvalues -- 0.59138 0.59798 0.61865 0.62569 0.63041 Alpha virt. eigenvalues -- 0.64253 0.64900 0.67044 0.67822 0.69005 Alpha virt. eigenvalues -- 0.70694 0.71495 0.72205 0.72880 0.74745 Alpha virt. eigenvalues -- 0.74976 0.75333 0.75908 0.77033 0.78193 Alpha virt. eigenvalues -- 0.78330 0.79204 0.80153 0.81374 0.82231 Alpha virt. eigenvalues -- 0.82907 0.83596 0.83962 0.84604 0.86064 Alpha virt. eigenvalues -- 0.86312 0.86927 0.87917 0.88451 0.89196 Alpha virt. eigenvalues -- 0.89722 0.90224 0.91332 0.92243 0.93340 Alpha virt. eigenvalues -- 0.93915 0.94749 0.95081 0.95578 0.96266 Alpha virt. eigenvalues -- 0.97085 0.97945 0.98861 0.99198 0.99666 Alpha virt. eigenvalues -- 1.00205 1.00995 1.01986 1.02414 1.02850 Alpha virt. eigenvalues -- 1.04052 1.04247 1.05069 1.06296 1.07076 Alpha virt. eigenvalues -- 1.08053 1.08363 1.09904 1.10564 1.10895 Alpha virt. eigenvalues -- 1.11737 1.13057 1.13484 1.15052 1.15403 Alpha virt. eigenvalues -- 1.16632 1.18118 1.19690 1.20194 1.21015 Alpha virt. eigenvalues -- 1.22297 1.23627 1.26093 1.26463 1.27659 Alpha virt. eigenvalues -- 1.29324 1.31481 1.32402 1.33468 1.35122 Alpha virt. eigenvalues -- 1.36840 1.37884 1.38293 1.38825 1.40333 Alpha virt. eigenvalues -- 1.41722 1.42344 1.42671 1.43984 1.44790 Alpha virt. eigenvalues -- 1.46728 1.48041 1.48679 1.49960 1.53271 Alpha virt. eigenvalues -- 1.54951 1.57147 1.57499 1.59873 1.61660 Alpha virt. eigenvalues -- 1.63236 1.64400 1.64964 1.65573 1.67148 Alpha virt. eigenvalues -- 1.68322 1.68745 1.70151 1.71139 1.72329 Alpha virt. eigenvalues -- 1.72513 1.73177 1.74070 1.74590 1.75712 Alpha virt. eigenvalues -- 1.76534 1.77188 1.77680 1.78584 1.78760 Alpha virt. eigenvalues -- 1.79344 1.79987 1.80263 1.81316 1.81713 Alpha virt. eigenvalues -- 1.82120 1.83034 1.84915 1.85813 1.86854 Alpha virt. eigenvalues -- 1.87596 1.88570 1.90488 1.90579 1.91714 Alpha virt. eigenvalues -- 1.93615 1.94144 1.95798 1.96051 1.97239 Alpha virt. eigenvalues -- 1.97741 1.99180 1.99998 2.00222 2.00918 Alpha virt. eigenvalues -- 2.02686 2.04499 2.06798 2.07256 2.08827 Alpha virt. eigenvalues -- 2.09706 2.11678 2.11841 2.13230 2.15619 Alpha virt. eigenvalues -- 2.16696 2.17392 2.18422 2.19248 2.20220 Alpha virt. eigenvalues -- 2.21750 2.23637 2.25309 2.26279 2.27844 Alpha virt. eigenvalues -- 2.28915 2.30414 2.31978 2.34129 2.35544 Alpha virt. eigenvalues -- 2.36497 2.36700 2.39536 2.41469 2.42477 Alpha virt. eigenvalues -- 2.46335 2.46889 2.47892 2.48557 2.49896 Alpha virt. eigenvalues -- 2.52286 2.55748 2.57518 2.58461 2.59069 Alpha virt. eigenvalues -- 2.61557 2.62535 2.62676 2.63218 2.64194 Alpha virt. eigenvalues -- 2.67063 2.68010 2.70602 2.70922 2.72813 Alpha virt. eigenvalues -- 2.74522 2.75492 2.76574 2.80006 2.81729 Alpha virt. eigenvalues -- 2.82930 2.84243 2.86572 2.92102 2.94651 Alpha virt. eigenvalues -- 2.97531 2.98240 3.00768 3.02684 3.05070 Alpha virt. eigenvalues -- 3.23028 3.38333 3.44363 3.50894 3.63745 Alpha virt. eigenvalues -- 3.74455 3.77232 3.79558 3.84858 3.88875 Alpha virt. eigenvalues -- 3.93615 3.95014 3.97277 3.98527 4.02904 Alpha virt. eigenvalues -- 4.04593 4.09288 4.15679 4.22095 4.29189 Alpha virt. eigenvalues -- 4.35560 4.42846 4.49664 4.58451 4.66181 Alpha virt. eigenvalues -- 4.68480 4.70706 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.224374 2 P 1.173050 3 O -0.604156 4 O -0.484293 5 O -0.634568 6 O -0.637145 7 O -0.597404 8 O -0.650905 9 O -0.632894 10 O -0.492777 11 O -0.599612 12 O -0.585173 13 O -0.533618 14 O -0.496098 15 N -0.497503 16 N -0.704587 17 C -0.084296 18 C 0.252405 19 C 0.148948 20 C 0.087248 21 C 0.042672 22 C 0.815837 23 C 0.625784 24 C 0.109776 25 C -0.255038 26 H 0.473029 27 H 0.474449 28 H 0.455056 29 H 0.414023 30 H 0.413616 31 H 0.357940 32 H 0.187972 33 H 0.198337 34 H 0.172457 35 H 0.175530 36 H 0.146905 37 H 0.183177 38 H 0.187389 39 H 0.170095 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.224374 2 P 1.173050 3 O -0.604156 4 O -0.484293 5 O -0.161539 6 O -0.162696 7 O -0.142348 8 O -0.236883 9 O -0.219278 10 O -0.492777 11 O -0.599612 12 O -0.585173 13 O -0.533618 14 O -0.496098 15 N -0.497503 16 N -0.346647 17 C 0.302014 18 C 0.424862 19 C 0.324478 20 C 0.234154 21 C 0.225849 22 C 0.815837 23 C 0.625784 24 C 0.297165 25 C -0.084944 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 13001.4573 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9462 Y= 3.6914 Z= 1.2391 Tot= 4.0072 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H14N2O12P2\MILO\22-Oct-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\UDP_3317\\0,1\P,-0.7019547493,-0 .9396544427,2.7840533457\P,-2.7910521098,0.5585586016,3.8039457638\O,- 1.6179728201,0.4340001252,2.6550404954\O,0.3606230531,-0.8275528485,1. 6194492688\O,0.1997528062,-0.6804963437,4.0666345129\O,-3.864714638,-0 .5313929739,3.378934572\O,-3.5441411229,1.9180259516,3.4453625955\O,-1 .6445131228,0.8903631324,-3.2287561012\O,-2.2121139514,-1.3638854346,- 1.9907825683\O,0.55320861,0.5852474802,-0.93755677\O,-1.618490197,-2.1 149428029,2.7732460018\O,-2.1653796511,0.4836678819,5.1523503868\O,2.0 143496003,-1.4130703562,-2.6471652292\O,5.8012358738,0.7351282981,-4.0 343778633\N,1.924590786,0.8847563069,-2.8327960287\N,3.8791882621,-0.2 882298969,-3.3353283212\C,0.1120180391,-1.4213556878,0.3166453927\C,0. 5531984114,0.9489215812,-2.3044167818\C,-0.443055668,-0.4018273928,-0. 6599941152\C,-0.5020947366,0.0815490068,-3.0272544897\C,-0.8217610156, -1.0399698799,-2.0080014667\C,2.568580453,-0.3545291328,-2.913378202\C ,4.6434883659,0.8531960384,-3.6735666998\C,2.6055547326,2.0544056816,- 3.1188098031\C,3.8901420149,2.089640079,-3.5303511804\H,-0.3693102588, -0.3210842504,4.7904989477\H,-3.3889404807,-1.3699529578,3.1531269857\ H,-3.2810489624,2.6253942354,4.0581740123\H,-2.4067184459,0.3360858985 ,-2.9705889037\H,-2.3582515357,-2.1216817845,-2.5774798733\H,4.3549840 301,-1.1813301174,-3.4044748283\H,-0.5843799011,-2.2582904093,0.424056 9527\H,1.0821948795,-1.7786531418,-0.0318649556\H,0.2490249819,1.99407 02912,-2.4139576541\H,-1.3339901603,0.0822443513,-0.2372038051\H,-0.12 39528439,-0.3104620658,-3.9796835021\H,-0.2093375082,-1.9187541491,-2. 2119782879\H,2.0197892819,2.9583407742,-2.9925808445\H,4.3874073713,3. 0239074319,-3.7534307697\\Version=IA64L-G03RevC.02\State=1-A\HF=-2046. 459776\RMSD=6.938e-09\RMSF=7.169e-05\Dipole=-0.9648101,0.45836,-1.1595 327\PG=C01 [X(C9H14N2O12P2)]\\@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 2 hours 44 minutes 18.2 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 07:29:40 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32087.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10875. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 22-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------- UDP_3317 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-0.7019547493,-0.9396544427,2.7840533457 P,0,-2.7910521098,0.5585586016,3.8039457638 O,0,-1.6179728201,0.4340001252,2.6550404954 O,0,0.3606230531,-0.8275528485,1.6194492688 O,0,0.1997528062,-0.6804963437,4.0666345129 O,0,-3.864714638,-0.5313929739,3.378934572 O,0,-3.5441411229,1.9180259516,3.4453625955 O,0,-1.6445131228,0.8903631324,-3.2287561012 O,0,-2.2121139514,-1.3638854346,-1.9907825683 O,0,0.55320861,0.5852474802,-0.93755677 O,0,-1.618490197,-2.1149428029,2.7732460018 O,0,-2.1653796511,0.4836678819,5.1523503868 O,0,2.0143496003,-1.4130703562,-2.6471652292 O,0,5.8012358738,0.7351282981,-4.0343778633 N,0,1.924590786,0.8847563069,-2.8327960287 N,0,3.8791882621,-0.2882298969,-3.3353283212 C,0,0.1120180391,-1.4213556878,0.3166453927 C,0,0.5531984114,0.9489215812,-2.3044167818 C,0,-0.443055668,-0.4018273928,-0.6599941152 C,0,-0.5020947366,0.0815490068,-3.0272544897 C,0,-0.8217610156,-1.0399698799,-2.0080014667 C,0,2.568580453,-0.3545291328,-2.913378202 C,0,4.6434883659,0.8531960384,-3.6735666998 C,0,2.6055547326,2.0544056816,-3.1188098031 C,0,3.8901420149,2.089640079,-3.5303511804 H,0,-0.3693102588,-0.3210842504,4.7904989477 H,0,-3.3889404807,-1.3699529578,3.1531269857 H,0,-3.2810489624,2.6253942354,4.0581740123 H,0,-2.4067184459,0.3360858985,-2.9705889037 H,0,-2.3582515357,-2.1216817845,-2.5774798733 H,0,4.3549840301,-1.1813301174,-3.4044748283 H,0,-0.5843799011,-2.2582904093,0.4240569527 H,0,1.0821948795,-1.7786531418,-0.0318649556 H,0,0.2490249819,1.9940702912,-2.4139576541 H,0,-1.3339901603,0.0822443513,-0.2372038051 H,0,-0.1239528439,-0.3104620658,-3.9796835021 H,0,-0.2093375082,-1.9187541491,-2.2119782879 H,0,2.0197892819,2.9583407742,-2.9925808445 H,0,4.3874073713,3.0239074319,-3.7534307697 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.765710 0.000000 3 O 1.656098 1.646698 0.000000 4 O 1.580488 4.077547 2.564918 0.000000 5 O 1.589105 3.247950 2.557113 2.456872 0.000000 6 O 3.244012 1.587885 2.550266 4.586609 4.124931 7 O 4.084323 1.594953 2.556769 5.110709 4.599461 8 O 6.355412 7.133270 5.901528 5.520589 7.687109 9 O 5.025894 6.132686 5.016878 4.465468 6.555641 10 O 4.213211 5.802296 4.200436 2.927691 5.173874 11 O 1.490455 3.095941 2.551682 2.627834 2.652640 12 O 3.126706 1.488378 2.557084 4.536671 2.850949 13 O 6.091023 8.282273 6.687213 4.613203 6.993178 14 O 9.570130 11.631763 9.994181 8.000500 9.950226 15 N 6.463452 8.148008 6.547464 5.020009 7.281979 16 N 7.671900 9.807058 8.162409 6.100901 8.275335 17 C 2.642478 4.950671 3.450117 1.453170 3.823479 18 C 5.570876 6.974847 5.438322 4.311574 6.585607 19 C 3.495390 5.134412 3.615037 2.454181 4.778271 20 C 5.903736 7.220260 5.801541 4.812754 7.169140 21 C 4.794602 6.341304 4.954846 3.821198 6.170406 22 C 6.595415 8.641865 7.011155 5.064124 7.378223 23 C 8.572569 10.548573 8.912513 7.013121 9.055921 24 C 7.399176 8.904239 7.334933 5.983018 8.055941 25 C 8.374705 10.038649 8.446274 6.891151 8.888578 26 H 2.125819 2.758966 2.586405 3.293155 0.988428 27 H 2.746136 2.121366 2.576560 4.087247 3.766771 28 H 4.580904 2.139285 3.088173 5.579605 4.800517 29 H 6.135930 6.789074 5.681497 5.484586 7.572955 30 H 5.734679 6.934955 5.870161 5.165391 7.263929 31 H 7.995556 10.298270 8.660441 6.428055 8.563542 32 H 2.705958 4.922163 3.646098 2.090216 4.046316 33 H 3.437514 5.931108 4.405247 2.037669 4.333861 34 H 6.044040 7.068599 5.622654 4.923655 7.010978 35 H 3.251421 4.322128 2.927363 2.673314 4.632188 36 H 6.817485 8.273663 6.841482 5.643801 8.061324 37 H 5.114845 6.999548 5.586374 4.024352 6.412614 38 H 7.481428 8.665790 7.176436 6.193274 8.147772 39 H 9.184233 10.710843 9.156458 7.740580 9.613141 6 7 8 9 10 6 O 0.000000 7 O 2.471201 0.000000 8 O 7.114229 7.014880 0.000000 9 O 5.679612 6.488213 2.633702 0.000000 10 O 6.276705 6.146101 3.189462 3.543362 0.000000 11 O 2.814252 4.519370 6.712419 4.859264 5.077141 12 O 2.657648 2.621483 8.407119 7.378346 6.669933 13 O 8.464906 8.894488 4.362491 4.277412 3.008483 14 O 12.247117 12.028376 7.490815 8.532052 6.095454 15 N 8.608550 8.389872 3.591005 4.783064 2.358458 16 N 10.252243 10.293258 5.649046 6.329992 4.192185 17 C 5.097455 5.857290 4.582501 3.275533 2.407100 18 C 7.349134 7.126522 2.384904 3.618618 1.414413 19 C 5.295043 5.643793 3.116375 2.413736 1.429650 20 C 7.261003 7.383865 1.414179 2.467331 2.394622 21 C 6.207842 6.774974 2.427622 1.427690 2.382798 22 C 9.000654 9.108428 4.404472 4.972426 2.974689 23 C 11.137521 10.901848 6.303824 7.399087 4.928279 24 C 9.527404 8.995872 4.407966 6.013908 3.335928 25 C 10.711949 10.196009 5.671123 7.178763 4.485633 26 H 3.775526 4.111272 8.209884 7.104163 5.872231 27 H 0.990219 3.304587 6.991458 5.276814 6.008081 28 H 3.281362 0.972176 7.667329 7.324401 6.619747 29 H 6.572269 6.705274 0.977154 1.971749 3.599510 30 H 6.346442 7.348483 3.163226 0.969446 4.300397 31 H 10.677102 10.905157 6.349548 6.720017 4.864152 32 H 4.740683 5.943912 4.937706 3.046462 3.351687 33 H 6.136866 6.867280 4.977821 3.855108 2.586142 34 H 7.540452 6.980367 2.338280 4.184752 2.063267 35 H 4.456184 4.670777 3.114300 2.436684 2.074856 36 H 8.257807 8.473202 2.077974 3.070154 3.242742 37 H 6.822379 7.605741 3.314318 2.089957 2.911297 38 H 9.348895 8.572438 4.214193 6.131415 3.464903 39 H 11.472067 10.768243 6.419607 8.118703 5.345773 11 12 13 14 15 11 O 0.000000 12 O 3.565390 0.000000 13 O 6.562851 9.049873 0.000000 14 O 10.465132 12.162490 4.569423 0.000000 15 N 7.278690 8.980607 2.307059 4.061350 0.000000 16 N 8.418790 10.448604 2.283957 2.286963 2.334285 17 C 3.083927 5.674478 3.521805 7.479908 4.303784 18 C 6.315549 7.950503 2.798472 5.529952 1.471060 19 C 4.012923 6.126488 3.318178 7.188206 3.461519 20 C 6.302120 8.356683 2.951414 6.416653 2.563544 21 C 4.964944 7.442944 2.931085 7.149913 3.453593 22 C 7.277933 9.389831 1.224153 3.590829 1.398944 23 C 9.464862 11.153208 3.619646 1.218402 2.846102 24 C 8.363154 9.676834 3.548995 3.576470 1.383328 25 C 9.367971 10.706904 4.070331 2.396044 2.408676 26 H 2.974506 2.001107 7.886261 10.819874 8.051749 27 H 1.958013 2.988295 7.927218 11.855418 8.315564 28 H 5.185165 2.651213 9.450504 12.310581 8.809879 29 H 6.294481 8.127864 4.765500 8.286217 4.368096 30 H 5.401626 8.159370 4.430195 8.767049 5.238950 31 H 8.643973 10.886075 2.470990 2.482184 3.240732 32 H 2.570724 5.689873 4.110985 8.343518 5.175014 33 H 3.908380 6.522340 2.800421 6.678964 3.955831 34 H 6.875950 8.084534 3.844394 5.919269 2.052687 35 H 3.737831 5.468057 4.388082 8.109022 4.242579 36 H 7.147856 9.391065 2.750216 6.016985 2.634469 37 H 5.184271 7.989435 2.321613 6.818447 3.577532 38 H 8.498238 9.485755 4.385040 4.508587 2.081909 39 H 10.250663 11.344813 5.151893 2.704876 3.389543 16 17 18 19 20 16 N 0.000000 17 C 5.367724 0.000000 18 C 3.695339 3.561295 0.000000 19 C 5.084497 1.517027 2.349717 0.000000 20 C 4.407640 3.717193 1.545469 2.416829 0.000000 21 C 4.942250 2.534044 2.435994 1.538755 1.548828 22 C 1.378452 4.195935 2.476203 3.761639 3.103575 23 C 1.414713 6.452101 4.314418 6.043975 5.243108 24 C 2.675250 5.486437 2.469311 4.623081 3.682123 25 C 2.385879 6.434337 3.733543 5.763936 4.855644 26 H 9.169509 4.632239 7.266482 5.451590 7.829241 27 H 9.802850 4.506105 7.120563 4.914814 6.974084 28 H 10.696826 6.472104 7.615417 6.283262 8.024776 29 H 6.327356 4.498727 3.095232 3.120791 1.922392 30 H 6.545345 3.868934 4.240249 3.209770 2.915792 31 H 1.014293 5.648638 4.494627 5.582202 5.032730 32 H 6.159347 1.094060 4.361750 2.154436 4.170512 33 H 4.577926 1.091038 3.589428 2.148624 3.865577 34 H 4.385875 4.374940 1.094009 3.048883 2.144307 35 H 6.075595 2.158356 2.930184 1.098563 2.911431 36 H 4.054729 4.443896 2.202521 3.336242 1.097171 37 H 4.542749 2.597039 2.968766 2.182738 2.179815 38 H 3.757002 5.811395 2.581128 4.774651 3.825837 39 H 3.376885 7.389509 4.594167 6.681196 5.752568 21 22 23 24 25 21 C 0.000000 22 C 3.575465 0.000000 23 C 6.018898 2.518279 0.000000 24 C 4.749268 2.417961 2.429781 0.000000 25 C 5.857818 2.846251 1.454935 1.349360 0.000000 26 H 6.851359 8.245122 9.906942 8.777809 9.653552 27 H 5.773781 8.563038 10.773396 9.327239 10.470086 28 H 7.502098 9.576046 11.212439 9.299851 10.454603 29 H 2.309154 5.023328 7.104013 5.300705 6.560392 30 H 1.963469 5.244934 7.686070 6.509387 7.595105 31 H 5.363656 2.028796 2.072424 3.689457 3.306232 32 H 2.730488 4.970306 7.335017 6.428603 7.386690 33 H 2.841798 3.541270 5.733361 5.151912 5.923484 34 H 3.242959 3.338514 4.711636 2.460425 3.809620 35 H 2.158117 4.752130 6.937810 5.264322 6.493536 36 H 2.215095 2.896323 4.916940 3.712669 4.698441 37 H 1.090381 3.264290 5.776666 4.952975 5.883117 38 H 5.003028 3.358951 3.432080 1.084506 2.131210 39 H 6.833525 3.927805 2.187223 2.125483 1.081616 26 27 28 29 30 26 H 0.000000 27 H 3.591557 0.000000 28 H 4.206692 4.097993 0.000000 29 H 8.050925 6.432358 7.443715 0.000000 30 H 7.841247 5.870883 8.210858 2.489479 0.000000 31 H 9.498241 10.149191 11.335399 6.943445 6.829035 32 H 4.781719 4.012795 6.658018 4.644925 3.489198 33 H 5.242763 5.504749 7.427109 5.027995 4.293541 34 H 7.592528 7.452776 7.399222 3.179894 4.874838 35 H 5.135278 4.222090 5.358071 2.947300 3.373914 36 H 8.773620 7.915785 9.121056 2.578239 3.199810 37 H 7.184207 6.260624 8.330637 3.238561 2.189201 38 H 8.777172 9.260573 8.827394 5.144966 6.719091 39 H 10.335089 11.290622 10.953776 7.348290 8.565271 31 32 33 34 35 31 H 0.000000 32 H 6.341515 0.000000 33 H 4.737345 1.793150 0.000000 34 H 5.284240 5.179909 4.538940 0.000000 35 H 6.632696 2.545051 3.056641 3.301405 0.000000 36 H 4.598929 4.837247 4.381284 2.810957 3.952792 37 H 4.774817 2.684143 2.537829 3.944754 3.027965 38 H 4.770709 6.757836 5.664277 2.097672 5.206906 39 H 4.219816 8.370883 6.916579 4.470007 7.331550 36 37 38 39 36 H 0.000000 37 H 2.391375 0.000000 38 H 4.031758 5.418893 0.000000 39 H 5.614408 6.923586 2.487731 0.000000 Framework group C1[X(C9H14N2O12P2)] Deg. of freedom 111 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.701219 -1.093114 -0.796971 2 15 0 -4.668125 -0.104547 0.877295 3 8 0 -3.056325 -0.337028 0.633027 4 8 0 -1.127286 -1.236903 -0.798001 5 8 0 -3.160179 -2.596036 -0.560675 6 8 0 -5.051650 1.046291 -0.147333 7 8 0 -4.743490 0.661517 2.274200 8 8 0 1.637892 3.229703 0.899091 9 8 0 0.157000 3.013979 -1.268121 10 8 0 1.118945 0.106390 0.514014 11 8 0 -3.325318 -0.314854 -1.904340 12 8 0 -5.368614 -1.415630 0.802177 13 8 0 3.221755 0.052973 -1.636870 14 8 0 6.753457 -2.196527 0.192461 15 7 0 3.472772 0.152590 0.654328 16 7 0 4.969523 -1.054189 -0.669420 17 6 0 -0.281728 -0.228728 -1.414700 18 6 0 2.230820 0.920647 0.832267 19 6 0 0.230394 0.766553 -0.390730 20 6 0 2.110453 2.229049 0.018591 21 6 0 1.030484 1.907156 -1.043915 22 6 0 3.839883 -0.265243 -0.629295 23 6 0 5.777159 -1.498846 0.403620 24 6 0 4.190609 -0.258465 1.763085 25 6 0 5.294166 -1.031887 1.694164 26 1 0 -4.054004 -2.595031 -0.138696 27 1 0 -4.642928 0.835450 -1.024274 28 1 0 -5.023840 0.055421 2.980724 29 1 0 0.935430 3.699675 0.408680 30 1 0 0.483585 3.513126 -2.032332 31 1 0 5.249939 -1.357900 -1.595658 32 1 0 -0.844032 0.290549 -2.196450 33 1 0 0.555395 -0.775971 -1.850722 34 1 0 2.206311 1.190530 1.892181 35 1 0 -0.609372 1.201181 0.168496 36 1 0 3.068787 2.519412 -0.429820 37 1 0 1.501410 1.575928 -1.969900 38 1 0 3.799293 0.097720 2.709741 39 1 0 5.835159 -1.326379 2.583261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3785669 0.0841089 0.0793591 315 basis functions, 495 primitive gaussians, 315 cartesian basis functions 104 alpha electrons 104 beta electrons nuclear repulsion energy 2826.6191088879 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) EnCoef did 1 forward-backward iterations SCF Done: E(RPBE+HF-PBE) = -2034.17550576 A.U. after 12 cycles Convg = 0.8970D-08 -V/T = 2.0089 S**2 = 0.0000 NROrb= 315 NOA= 104 NOB= 104 NVA= 211 NVB= 211 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 429.8766 Anisotropy = 185.1140 XX= 427.7692 YX= -23.0628 ZX= 64.9286 XY= -24.9331 YY= 423.8355 ZY= -92.3792 XZ= 62.0125 YZ= -87.1564 ZZ= 438.0251 Eigenvalues: 332.2005 404.1434 553.2859 2 P Isotropic = 430.4206 Anisotropy = 180.4442 XX= 384.9024 YX= 76.3738 ZX= 16.3060 XY= 76.2824 YY= 514.5616 ZY= 8.0421 XZ= 15.3571 YZ= 2.7206 ZZ= 391.7980 Eigenvalues: 346.3171 394.2280 550.7168 3 O Isotropic = 175.8058 Anisotropy = 57.7818 XX= 193.2207 YX= -8.6219 ZX= -21.3316 XY= -3.2867 YY= 151.8686 ZY= 16.1294 XZ= -21.7369 YZ= 21.0964 ZZ= 182.3282 Eigenvalues: 142.6849 170.4055 214.3270 4 O Isotropic = 266.1720 Anisotropy = 85.0111 XX= 314.4707 YX= -4.5744 ZX= 12.2288 XY= -36.4586 YY= 235.6919 ZY= 33.6975 XZ= 32.5571 YZ= 29.5596 ZZ= 248.3533 Eigenvalues: 201.7319 273.9380 322.8460 5 O Isotropic = 250.1765 Anisotropy = 86.3171 XX= 217.1905 YX= 16.0839 ZX= 2.2671 XY= 25.8812 YY= 302.3342 ZY= -8.7238 XZ= -9.2490 YZ= -2.3259 ZZ= 231.0049 Eigenvalues: 212.0523 230.7561 307.7212 6 O Isotropic = 250.6894 Anisotropy = 82.3987 XX= 242.0651 YX= -19.9165 ZX= 7.8763 XY= -12.5482 YY= 267.3699 ZY= -49.7835 XZ= 15.6249 YZ= -35.3014 ZZ= 242.6333 Eigenvalues: 210.6932 235.7532 305.6219 7 O Isotropic = 261.5179 Anisotropy = 98.4926 XX= 233.8728 YX= 4.9642 ZX= 7.0246 XY= -1.0783 YY= 256.9277 ZY= 62.3525 XZ= 2.0486 YZ= 34.0284 ZZ= 293.7532 Eigenvalues: 223.6577 233.7165 327.1796 8 O Isotropic = 318.9160 Anisotropy = 66.7299 XX= 300.9810 YX= -19.2767 ZX= 2.7440 XY= -8.9575 YY= 312.4162 ZY= -31.1615 XZ= 28.1001 YZ= -17.5851 ZZ= 343.3510 Eigenvalues: 291.4395 301.9060 363.4026 9 O Isotropic = 327.5126 Anisotropy = 78.2632 XX= 302.2687 YX= 28.9067 ZX= -36.2622 XY= -8.6685 YY= 341.4549 ZY= -26.4077 XZ= -18.1976 YZ= -34.4498 ZZ= 338.8141 Eigenvalues: 287.0114 315.8383 379.6880 10 O Isotropic = 268.4064 Anisotropy = 80.4908 XX= 283.4238 YX= 16.4918 ZX= 34.0064 XY= 23.7646 YY= 310.8127 ZY= -36.2326 XZ= 19.2967 YZ= -8.4284 ZZ= 210.9827 Eigenvalues: 195.5852 287.5671 322.0669 11 O Isotropic = 204.9382 Anisotropy = 72.3662 XX= 180.8091 YX= -12.9049 ZX= 8.7592 XY= -9.3373 YY= 184.0351 ZY= -4.5753 XZ= 15.6388 YZ= -9.3322 ZZ= 249.9705 Eigenvalues: 170.8787 190.7536 253.1824 12 O Isotropic = 195.7674 Anisotropy = 78.4631 XX= 200.8789 YX= 40.5956 ZX= -7.2887 XY= 39.1765 YY= 213.2138 ZY= 3.1242 XZ= -14.1888 YZ= -3.2638 ZZ= 173.2093 Eigenvalues: 161.0248 178.2012 248.0761 13 O Isotropic = 41.1444 Anisotropy = 420.9912 XX= 34.0403 YX= 187.4331 ZX= -91.6118 XY= 179.1866 YY= 196.4208 ZY= -9.2982 XZ= -56.3174 YZ= -15.2981 ZZ= -107.0278 Eigenvalues: -155.7968 -42.5752 321.8052 14 O Isotropic = -71.0461 Anisotropy = 612.3464 XX= -157.7879 YX= 343.2086 ZX= 5.0854 XY= 336.2756 YY= 98.4781 ZY= -55.2684 XZ= -26.2920 YZ= -34.2060 ZZ= -153.8283 Eigenvalues: -393.9341 -156.3889 337.1849 15 N Isotropic = 135.4461 Anisotropy = 105.3873 XX= 125.4717 YX= 56.5993 ZX= -0.7582 XY= 58.7137 YY= 164.2255 ZY= 2.6979 XZ= -25.5220 YZ= 12.1948 ZZ= 116.6411 Eigenvalues: 78.1606 122.4734 205.7043 16 N Isotropic = 127.6170 Anisotropy = 53.6677 XX= 145.3364 YX= 16.9306 ZX= 31.6567 XY= 14.5271 YY= 149.3465 ZY= -29.7319 XZ= 25.1357 YZ= -26.2717 ZZ= 88.1679 Eigenvalues: 64.4624 154.9931 163.3955 17 C Isotropic = 141.1933 Anisotropy = 59.5482 XX= 140.3586 YX= 30.8816 ZX= -10.1747 XY= 36.7497 YY= 147.7840 ZY= -4.8755 XZ= -15.3215 YZ= -2.3463 ZZ= 135.4372 Eigenvalues: 108.0891 134.5986 180.8921 18 C Isotropic = 111.6957 Anisotropy = 21.6301 XX= 117.4218 YX= 8.9181 ZX= 8.5845 XY= 5.0478 YY= 120.2017 ZY= -3.7541 XZ= 4.4552 YZ= -1.3299 ZZ= 97.4637 Eigenvalues: 94.7071 114.2643 126.1158 19 C Isotropic = 128.5486 Anisotropy = 48.8520 XX= 134.8445 YX= 6.8929 ZX= 22.6516 XY= -11.1872 YY= 128.2368 ZY= -29.3537 XZ= 16.3484 YZ= -23.5828 ZZ= 122.5647 Eigenvalues: 94.1624 130.3670 161.1166 20 C Isotropic = 138.3374 Anisotropy = 24.1525 XX= 128.4318 YX= -4.6914 ZX= -1.8044 XY= 0.4982 YY= 153.8799 ZY= 5.3246 XZ= 2.5052 YZ= 0.5560 ZZ= 132.7005 Eigenvalues: 128.1776 132.3955 154.4391 21 C Isotropic = 138.4024 Anisotropy = 44.1089 XX= 142.4590 YX= -7.3350 ZX= 18.2482 XY= -7.2150 YY= 157.2380 ZY= -10.2104 XZ= 20.5730 YZ= -14.2878 ZZ= 115.5102 Eigenvalues: 104.2354 143.1635 167.8083 22 C Isotropic = 73.5426 Anisotropy = 70.7503 XX= 66.9355 YX= 41.9431 ZX= 34.6700 XY= 40.0054 YY= 88.5568 ZY= -31.6941 XZ= 41.5256 YZ= -36.6844 ZZ= 65.1355 Eigenvalues: -2.9613 102.8796 120.7094 23 C Isotropic = 65.5974 Anisotropy = 86.3460 XX= 94.4242 YX= 15.2978 ZX= -44.7542 XY= 16.8597 YY= 113.0763 ZY= 16.3736 XZ= -30.6750 YZ= 6.6597 ZZ= -10.7082 Eigenvalues: -24.6844 98.3153 123.1614 24 C Isotropic = 78.1204 Anisotropy = 111.3199 XX= 113.6777 YX= 27.7189 ZX= 7.4126 XY= 29.1947 YY= 130.3939 ZY= -16.4312 XZ= -2.1627 YZ= -12.7660 ZZ= -9.7104 Eigenvalues: -11.4709 93.4984 152.3337 25 C Isotropic = 113.1839 Anisotropy = 93.6057 XX= 129.7950 YX= 29.7268 ZX= -26.1023 XY= 30.0522 YY= 155.2410 ZY= 8.0932 XZ= -22.3800 YZ= 4.5110 ZZ= 54.5156 Eigenvalues: 45.3294 118.6345 175.5877 26 H Isotropic = 25.8375 Anisotropy = 19.2044 XX= 33.5305 YX= 2.1063 ZX= -9.6756 XY= 2.3091 YY= 24.6412 ZY= 0.6697 XZ= -9.6934 YZ= 0.6740 ZZ= 19.3410 Eigenvalues: 14.1837 24.6884 38.6405 27 H Isotropic = 25.5659 Anisotropy = 18.3931 XX= 22.7450 YX= -5.6466 ZX= -7.0907 XY= -5.6321 YY= 19.9649 ZY= 0.1671 XZ= -7.0179 YZ= 0.3954 ZZ= 33.9879 Eigenvalues: 14.5353 24.3345 37.8280 28 H Isotropic = 28.5334 Anisotropy = 18.5824 XX= 23.2730 YX= 1.5221 ZX= -5.3385 XY= 1.7279 YY= 24.5748 ZY= -4.8928 XZ= -4.8955 YZ= -4.6156 ZZ= 37.7523 Eigenvalues: 21.6393 23.0391 40.9216 29 H Isotropic = 29.3775 Anisotropy = 17.6294 XX= 29.2144 YX= -7.2602 ZX= 8.5054 XY= -8.8677 YY= 31.1416 ZY= 1.5592 XZ= 8.8725 YZ= -1.0782 ZZ= 27.7765 Eigenvalues: 17.1896 29.8125 41.1305 30 H Isotropic = 31.9376 Anisotropy = 22.9403 XX= 25.3302 YX= 1.7103 ZX= -3.8859 XY= 0.2552 YY= 33.8419 ZY= -11.4757 XZ= -1.8092 YZ= -11.6260 ZZ= 36.6407 Eigenvalues: 22.9572 25.6244 47.2312 31 H Isotropic = 25.8799 Anisotropy = 8.3651 XX= 24.8649 YX= -2.1507 ZX= -1.7339 XY= -2.3213 YY= 23.1427 ZY= 2.2008 XZ= -2.3338 YZ= 2.4339 ZZ= 29.6322 Eigenvalues: 21.5160 24.6671 31.4567 32 H Isotropic = 27.3760 Anisotropy = 6.4162 XX= 28.9496 YX= 4.7888 ZX= 0.8753 XY= 3.2380 YY= 25.5742 ZY= -3.0214 XZ= 1.7017 YZ= -2.0999 ZZ= 27.6044 Eigenvalues: 21.5645 28.9101 31.6535 33 H Isotropic = 27.2383 Anisotropy = 8.1746 XX= 31.0566 YX= 0.1520 ZX= -2.8473 XY= 2.7408 YY= 25.6064 ZY= 2.3861 XZ= -4.2087 YZ= 3.4710 ZZ= 25.0520 Eigenvalues: 21.0708 27.9561 32.6880 34 H Isotropic = 26.9975 Anisotropy = 6.6611 XX= 26.2496 YX= -1.2967 ZX= 2.5793 XY= -1.7332 YY= 24.6217 ZY= 1.7282 XZ= 2.4449 YZ= 1.3424 ZZ= 30.1211 Eigenvalues: 22.7392 26.8150 31.4382 35 H Isotropic = 27.5541 Anisotropy = 8.6526 XX= 33.1509 YX= 1.0070 ZX= -1.1817 XY= 0.7661 YY= 25.8530 ZY= 1.5276 XZ= -0.5885 YZ= -0.0523 ZZ= 23.6583 Eigenvalues: 23.3077 26.0320 33.3224 36 H Isotropic = 28.1644 Anisotropy = 7.1440 XX= 31.3046 YX= 1.6571 ZX= -3.2325 XY= -0.7030 YY= 28.4851 ZY= -0.1832 XZ= -3.8892 YZ= -0.3729 ZZ= 24.7034 Eigenvalues: 23.1479 28.4182 32.9270 37 H Isotropic = 27.3004 Anisotropy = 5.2073 XX= 26.9153 YX= -2.7000 ZX= -3.1871 XY= -2.5287 YY= 26.3940 ZY= 0.9465 XZ= -1.1695 YZ= -0.7537 ZZ= 28.5919 Eigenvalues: 23.5975 27.5318 30.7719 38 H Isotropic = 24.8113 Anisotropy = 6.4996 XX= 25.5808 YX= -2.5609 ZX= 2.0610 XY= -2.5145 YY= 22.8923 ZY= -0.8724 XZ= 2.6776 YZ= -1.1007 ZZ= 25.9607 Eigenvalues: 21.3246 23.9649 29.1443 39 H Isotropic = 26.2848 Anisotropy = 4.2204 XX= 26.9072 YX= -2.0287 ZX= 1.0225 XY= -1.9086 YY= 24.8201 ZY= -0.2815 XZ= 1.6293 YZ= -0.7615 ZZ= 27.1269 Eigenvalues: 23.6173 26.1387 29.0983 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.95591 -76.95514 -19.18088 -19.17999 -19.17922 Alpha occ. eigenvalues -- -19.16030 -19.16012 -19.15978 -19.15042 -19.12054 Alpha occ. eigenvalues -- -19.11700 -19.10412 -19.10366 -19.10260 -14.41333 Alpha occ. eigenvalues -- -14.38691 -10.34769 -10.30497 -10.29726 -10.26879 Alpha occ. eigenvalues -- -10.26152 -10.25888 -10.25478 -10.25105 -10.20389 Alpha occ. eigenvalues -- -6.74793 -6.74760 -4.88142 -4.88087 -4.88008 Alpha occ. eigenvalues -- -4.87982 -4.87906 -4.87880 -1.16465 -1.14020 Alpha occ. eigenvalues -- -1.13287 -1.11802 -1.09814 -1.09547 -1.09058 Alpha occ. eigenvalues -- -1.08079 -1.06656 -1.05648 -1.03027 -1.02132 Alpha occ. eigenvalues -- -1.00979 -0.97228 -0.84839 -0.83217 -0.80427 Alpha occ. eigenvalues -- -0.75344 -0.72742 -0.69594 -0.68305 -0.65585 Alpha occ. eigenvalues -- -0.65159 -0.62601 -0.61284 -0.59179 -0.58975 Alpha occ. eigenvalues -- -0.56993 -0.55826 -0.55069 -0.54920 -0.53703 Alpha occ. eigenvalues -- -0.52218 -0.51829 -0.51227 -0.50787 -0.48838 Alpha occ. eigenvalues -- -0.48522 -0.47841 -0.47273 -0.46725 -0.46554 Alpha occ. eigenvalues -- -0.46144 -0.44799 -0.43977 -0.43031 -0.42625 Alpha occ. eigenvalues -- -0.41983 -0.41423 -0.40686 -0.39878 -0.38901 Alpha occ. eigenvalues -- -0.38588 -0.37787 -0.37495 -0.36771 -0.36325 Alpha occ. eigenvalues -- -0.36059 -0.35521 -0.34972 -0.32830 -0.32577 Alpha occ. eigenvalues -- -0.32185 -0.31900 -0.31323 -0.31130 -0.30020 Alpha occ. eigenvalues -- -0.29069 -0.28253 -0.27601 -0.26092 Alpha virt. eigenvalues -- -0.03591 0.00901 0.04126 0.05675 0.08011 Alpha virt. eigenvalues -- 0.09141 0.09482 0.09801 0.10778 0.11896 Alpha virt. eigenvalues -- 0.12333 0.13015 0.13686 0.14054 0.14316 Alpha virt. eigenvalues -- 0.14816 0.15672 0.16157 0.16657 0.17300 Alpha virt. eigenvalues -- 0.17923 0.18199 0.19151 0.19849 0.20972 Alpha virt. eigenvalues -- 0.21840 0.22511 0.23074 0.23532 0.23783 Alpha virt. eigenvalues -- 0.24981 0.25609 0.26442 0.28924 0.29523 Alpha virt. eigenvalues -- 0.30549 0.31510 0.34635 0.35185 0.37398 Alpha virt. eigenvalues -- 0.42666 0.43255 0.44500 0.45108 0.47350 Alpha virt. eigenvalues -- 0.48195 0.50602 0.52510 0.53674 0.55708 Alpha virt. eigenvalues -- 0.56442 0.62173 0.63707 0.64595 0.65620 Alpha virt. eigenvalues -- 0.66553 0.66977 0.69365 0.69812 0.70425 Alpha virt. eigenvalues -- 0.72207 0.72512 0.74124 0.75082 0.76284 Alpha virt. eigenvalues -- 0.77587 0.77725 0.78645 0.80019 0.80867 Alpha virt. eigenvalues -- 0.82401 0.83178 0.85404 0.86694 0.87841 Alpha virt. eigenvalues -- 0.89056 0.90542 0.91777 0.92444 0.93258 Alpha virt. eigenvalues -- 0.94466 0.96866 0.97773 0.98513 1.00197 Alpha virt. eigenvalues -- 1.01807 1.02405 1.03015 1.04136 1.04655 Alpha virt. eigenvalues -- 1.05948 1.06713 1.07985 1.09565 1.09729 Alpha virt. eigenvalues -- 1.10975 1.11471 1.11829 1.14081 1.15608 Alpha virt. eigenvalues -- 1.18345 1.22014 1.22576 1.26447 1.32298 Alpha virt. eigenvalues -- 1.37840 1.42875 1.43749 1.44980 1.46001 Alpha virt. eigenvalues -- 1.47784 1.48224 1.49240 1.51709 1.51973 Alpha virt. eigenvalues -- 1.52367 1.55138 1.56258 1.56684 1.57444 Alpha virt. eigenvalues -- 1.58345 1.58737 1.59462 1.60340 1.61633 Alpha virt. eigenvalues -- 1.61977 1.62260 1.63765 1.64658 1.64695 Alpha virt. eigenvalues -- 1.66752 1.67210 1.69021 1.70068 1.70953 Alpha virt. eigenvalues -- 1.71703 1.71926 1.73478 1.74122 1.75862 Alpha virt. eigenvalues -- 1.77784 1.78743 1.82264 1.83965 1.86229 Alpha virt. eigenvalues -- 1.90074 1.92758 1.94368 1.98251 1.99650 Alpha virt. eigenvalues -- 2.01223 2.02622 2.05307 2.06090 2.07087 Alpha virt. eigenvalues -- 2.07276 2.09165 2.09821 2.10895 2.13276 Alpha virt. eigenvalues -- 2.15229 2.17533 2.17874 2.20433 2.20661 Alpha virt. eigenvalues -- 2.23756 2.26160 2.27012 2.27651 2.30181 Alpha virt. eigenvalues -- 2.32005 2.36889 2.39671 2.42147 2.43300 Alpha virt. eigenvalues -- 2.44669 2.46915 2.49685 2.52969 2.59625 Alpha virt. eigenvalues -- 2.61386 2.62518 2.62968 2.64333 2.66072 Alpha virt. eigenvalues -- 2.70156 2.70795 2.73463 2.75791 2.76568 Alpha virt. eigenvalues -- 2.76904 2.79187 2.80427 2.81265 2.81549 Alpha virt. eigenvalues -- 2.86205 2.87972 2.89070 3.03701 3.04975 Alpha virt. eigenvalues -- 3.07897 3.17316 3.19645 3.25441 3.28317 Alpha virt. eigenvalues -- 3.33844 3.39145 3.41702 3.46215 3.50372 Alpha virt. eigenvalues -- 3.60399 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.245997 2 P 1.189750 3 O -0.622534 4 O -0.535511 5 O -0.496318 6 O -0.499949 7 O -0.474632 8 O -0.486244 9 O -0.466239 10 O -0.511835 11 O -0.539161 12 O -0.533576 13 O -0.531200 14 O -0.498743 15 N -0.837777 16 N -0.762209 17 C -0.043661 18 C 0.340227 19 C 0.065659 20 C 0.037320 21 C -0.010621 22 C 1.000991 23 C 0.679532 24 C 0.239703 25 C -0.280856 26 H 0.306876 27 H 0.308154 28 H 0.309354 29 H 0.262505 30 H 0.275879 31 H 0.291279 32 H 0.181216 33 H 0.215504 34 H 0.205429 35 H 0.208790 36 H 0.168954 37 H 0.205480 38 H 0.207579 39 H 0.184889 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.245997 2 P 1.189750 3 O -0.622534 4 O -0.535511 5 O -0.189442 6 O -0.191795 7 O -0.165278 8 O -0.223739 9 O -0.190360 10 O -0.511835 11 O -0.539161 12 O -0.533576 13 O -0.531200 14 O -0.498743 15 N -0.837777 16 N -0.470929 17 C 0.353058 18 C 0.545656 19 C 0.274450 20 C 0.206274 21 C 0.194859 22 C 1.000991 23 C 0.679532 24 C 0.447282 25 C -0.095966 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 12997.7547 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7121 Y= 3.6981 Z= 0.7848 Tot= 3.8469 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H14N2O12P2\MILO\22-Oct-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\UDP_3317\\0,1\P,0 ,-0.7019547493,-0.9396544427,2.7840533457\P,0,-2.7910521098,0.55855860 16,3.8039457638\O,0,-1.6179728201,0.4340001252,2.6550404954\O,0,0.3606 230531,-0.8275528485,1.6194492688\O,0,0.1997528062,-0.6804963437,4.066 6345129\O,0,-3.864714638,-0.5313929739,3.378934572\O,0,-3.5441411229,1 .9180259516,3.4453625955\O,0,-1.6445131228,0.8903631324,-3.2287561012\ O,0,-2.2121139514,-1.3638854346,-1.9907825683\O,0,0.55320861,0.5852474 802,-0.93755677\O,0,-1.618490197,-2.1149428029,2.7732460018\O,0,-2.165 3796511,0.4836678819,5.1523503868\O,0,2.0143496003,-1.4130703562,-2.64 71652292\O,0,5.8012358738,0.7351282981,-4.0343778633\N,0,1.924590786,0 .8847563069,-2.8327960287\N,0,3.8791882621,-0.2882298969,-3.3353283212 \C,0,0.1120180391,-1.4213556878,0.3166453927\C,0,0.5531984114,0.948921 5812,-2.3044167818\C,0,-0.443055668,-0.4018273928,-0.6599941152\C,0,-0 .5020947366,0.0815490068,-3.0272544897\C,0,-0.8217610156,-1.0399698799 ,-2.0080014667\C,0,2.568580453,-0.3545291328,-2.913378202\C,0,4.643488 3659,0.8531960384,-3.6735666998\C,0,2.6055547326,2.0544056816,-3.11880 98031\C,0,3.8901420149,2.089640079,-3.5303511804\H,0,-0.3693102588,-0. 3210842504,4.7904989477\H,0,-3.3889404807,-1.3699529578,3.1531269857\H ,0,-3.2810489624,2.6253942354,4.0581740123\H,0,-2.4067184459,0.3360858 985,-2.9705889037\H,0,-2.3582515357,-2.1216817845,-2.5774798733\H,0,4. 3549840301,-1.1813301174,-3.4044748283\H,0,-0.5843799011,-2.2582904093 ,0.4240569527\H,0,1.0821948795,-1.7786531418,-0.0318649556\H,0,0.24902 49819,1.9940702912,-2.4139576541\H,0,-1.3339901603,0.0822443513,-0.237 2038051\H,0,-0.1239528439,-0.3104620658,-3.9796835021\H,0,-0.209337508 2,-1.9187541491,-2.2119782879\H,0,2.0197892819,2.9583407742,-2.9925808 445\H,0,4.3874073713,3.0239074319,-3.7534307697\\Version=IA64L-G03RevC .02\State=1-A\HF=-2034.1755058\RMSD=8.970e-09\Dipole=-1.0097567,0.2737 441,-1.0936688\PG=C01 [X(C9H14N2O12P2)]\\@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 2 minutes 4.2 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 07:31:47 2006.