Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8687.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8688. 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 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------------- acetylcarnitine_697490 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9344 0.7945 -0.2842 C -0.6251 0.9344 -0.3684 C -1.1291 2.4109 -0.294 C -2.5586 2.6524 -0.4054 O -3.0005 3.7916 -0.327 O -3.3876 1.7735 -0.5827 O -1.2116 0.2269 0.6162 C -2.0111 -0.7299 0.6244 C -2.3791 -1.3059 1.8958 O -2.4709 -1.2131 -0.4029 N 1.6261 -0.5624 -0.3493 C 3.1231 -0.3552 -0.4272 C 1.1994 -1.3263 -1.5765 C 1.3696 -1.4021 0.8796 H 1.3146 1.4178 -1.1024 H 1.2513 1.3147 0.6268 H -0.9201 0.5816 -1.3626 H -0.6576 2.9789 -1.1012 H -0.792 2.8525 0.6477 H -2.9416 -0.5802 2.4839 H -1.4883 -1.5905 2.4585 H -2.9918 -2.203 1.7796 H 3.5143 0.173 0.4472 H 3.4231 0.2241 -1.3043 H 3.6787 -1.2969 -0.4908 H 1.409 -0.7757 -2.4979 H 1.6978 -2.2959 -1.6633 H 0.13 -1.5472 -1.5814 H 2.0367 -2.2646 0.9658 H 1.478 -0.8301 1.8054 H 0.3789 -1.8477 0.8906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.568 estimate D2E/DX2 ! ! R2 R(1,11) 1.5244 estimate D2E/DX2 ! ! R3 R(1,15) 1.0966 estimate D2E/DX2 ! ! R4 R(1,16) 1.0959 estimate D2E/DX2 ! ! R5 R(2,3) 1.5619 estimate D2E/DX2 ! ! R6 R(2,7) 1.3468 estimate D2E/DX2 ! ! R7 R(2,17) 1.0954 estimate D2E/DX2 ! ! R8 R(3,4) 1.454 estimate D2E/DX2 ! ! R9 R(3,18) 1.0939 estimate D2E/DX2 ! ! R10 R(3,19) 1.0934 estimate D2E/DX2 ! ! R11 R(4,5) 1.2244 estimate D2E/DX2 ! ! R12 R(4,6) 1.2211 estimate D2E/DX2 ! ! R13 R(7,8) 1.2469 estimate D2E/DX2 ! ! R14 R(8,9) 1.4435 estimate D2E/DX2 ! ! R15 R(8,10) 1.2248 estimate D2E/DX2 ! ! R16 R(9,20) 1.0904 estimate D2E/DX2 ! ! R17 R(9,21) 1.0914 estimate D2E/DX2 ! ! R18 R(9,22) 1.0926 estimate D2E/DX2 ! ! R19 R(11,12) 1.5133 estimate D2E/DX2 ! ! R20 R(11,13) 1.5072 estimate D2E/DX2 ! ! R21 R(11,14) 1.5103 estimate D2E/DX2 ! ! R22 R(12,23) 1.0939 estimate D2E/DX2 ! ! R23 R(12,24) 1.0931 estimate D2E/DX2 ! ! R24 R(12,25) 1.0952 estimate D2E/DX2 ! ! R25 R(13,26) 1.0937 estimate D2E/DX2 ! ! R26 R(13,27) 1.0936 estimate D2E/DX2 ! ! R27 R(13,28) 1.092 estimate D2E/DX2 ! ! R28 R(14,29) 1.0938 estimate D2E/DX2 ! ! R29 R(14,30) 1.0936 estimate D2E/DX2 ! ! R30 R(14,31) 1.0864 estimate D2E/DX2 ! ! A1 A(2,1,11) 121.8975 estimate D2E/DX2 ! ! A2 A(2,1,15) 104.7172 estimate D2E/DX2 ! ! A3 A(2,1,16) 106.8513 estimate D2E/DX2 ! ! A4 A(11,1,15) 108.4667 estimate D2E/DX2 ! ! A5 A(11,1,16) 109.0753 estimate D2E/DX2 ! ! A6 A(15,1,16) 104.4884 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.7476 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.3023 estimate D2E/DX2 ! ! A9 A(1,2,17) 106.7288 estimate D2E/DX2 ! ! A10 A(3,2,7) 108.7378 estimate D2E/DX2 ! ! A11 A(3,2,17) 105.1169 estimate D2E/DX2 ! ! A12 A(7,2,17) 112.1506 estimate D2E/DX2 ! ! A13 A(2,3,4) 118.0728 estimate D2E/DX2 ! ! A14 A(2,3,18) 108.4591 estimate D2E/DX2 ! ! A15 A(2,3,19) 108.8651 estimate D2E/DX2 ! ! A16 A(4,3,18) 106.3194 estimate D2E/DX2 ! ! A17 A(4,3,19) 107.5788 estimate D2E/DX2 ! ! A18 A(18,3,19) 107.035 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.2944 estimate D2E/DX2 ! ! A20 A(3,4,6) 123.9875 estimate D2E/DX2 ! ! A21 A(5,4,6) 115.7177 estimate D2E/DX2 ! ! A22 A(2,7,8) 133.4023 estimate D2E/DX2 ! ! A23 A(7,8,9) 118.389 estimate D2E/DX2 ! ! A24 A(7,8,10) 122.5411 estimate D2E/DX2 ! ! A25 A(9,8,10) 119.0524 estimate D2E/DX2 ! ! A26 A(8,9,20) 109.9376 estimate D2E/DX2 ! ! A27 A(8,9,21) 110.4925 estimate D2E/DX2 ! ! A28 A(8,9,22) 112.144 estimate D2E/DX2 ! ! A29 A(20,9,21) 108.4535 estimate D2E/DX2 ! ! A30 A(20,9,22) 108.3335 estimate D2E/DX2 ! ! A31 A(21,9,22) 107.3638 estimate D2E/DX2 ! ! A32 A(1,11,12) 109.2195 estimate D2E/DX2 ! ! A33 A(1,11,13) 110.9437 estimate D2E/DX2 ! ! A34 A(1,11,14) 112.5239 estimate D2E/DX2 ! ! A35 A(12,11,13) 107.9114 estimate D2E/DX2 ! ! A36 A(12,11,14) 106.6195 estimate D2E/DX2 ! ! A37 A(13,11,14) 109.4292 estimate D2E/DX2 ! ! A38 A(11,12,23) 112.2556 estimate D2E/DX2 ! ! A39 A(11,12,24) 112.6662 estimate D2E/DX2 ! ! A40 A(11,12,25) 112.7738 estimate D2E/DX2 ! ! A41 A(23,12,24) 106.6989 estimate D2E/DX2 ! ! A42 A(23,12,25) 106.2705 estimate D2E/DX2 ! ! A43 A(24,12,25) 105.6551 estimate D2E/DX2 ! ! A44 A(11,13,26) 112.1208 estimate D2E/DX2 ! ! A45 A(11,13,27) 112.6408 estimate D2E/DX2 ! ! A46 A(11,13,28) 112.5466 estimate D2E/DX2 ! ! A47 A(26,13,27) 106.9862 estimate D2E/DX2 ! ! A48 A(26,13,28) 106.6037 estimate D2E/DX2 ! ! A49 A(27,13,28) 105.4617 estimate D2E/DX2 ! ! A50 A(11,14,29) 113.5129 estimate D2E/DX2 ! ! A51 A(11,14,30) 112.4064 estimate D2E/DX2 ! ! A52 A(11,14,31) 113.027 estimate D2E/DX2 ! ! A53 A(29,14,30) 106.5746 estimate D2E/DX2 ! ! A54 A(29,14,31) 103.4122 estimate D2E/DX2 ! ! A55 A(30,14,31) 107.2387 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -179.5363 estimate D2E/DX2 ! ! D2 D(11,1,2,7) 57.9864 estimate D2E/DX2 ! ! D3 D(11,1,2,17) -64.0852 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -56.2222 estimate D2E/DX2 ! ! D5 D(15,1,2,7) -178.6995 estimate D2E/DX2 ! ! D6 D(15,1,2,17) 59.2289 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 54.2551 estimate D2E/DX2 ! ! D8 D(16,1,2,7) -68.2222 estimate D2E/DX2 ! ! D9 D(16,1,2,17) 169.7062 estimate D2E/DX2 ! ! D10 D(2,1,11,12) 172.5684 estimate D2E/DX2 ! ! D11 D(2,1,11,13) 53.7413 estimate D2E/DX2 ! ! D12 D(2,1,11,14) -69.2361 estimate D2E/DX2 ! ! D13 D(15,1,11,12) 51.0129 estimate D2E/DX2 ! ! D14 D(15,1,11,13) -67.8142 estimate D2E/DX2 ! ! D15 D(15,1,11,14) 169.2084 estimate D2E/DX2 ! ! D16 D(16,1,11,12) -62.2263 estimate D2E/DX2 ! ! D17 D(16,1,11,13) 178.9466 estimate D2E/DX2 ! ! D18 D(16,1,11,14) 55.9692 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 178.1205 estimate D2E/DX2 ! ! D20 D(1,2,3,18) 57.2058 estimate D2E/DX2 ! ! D21 D(1,2,3,19) -58.9259 estimate D2E/DX2 ! ! D22 D(7,2,3,4) -58.5449 estimate D2E/DX2 ! ! D23 D(7,2,3,18) -179.4596 estimate D2E/DX2 ! ! D24 D(7,2,3,19) 64.4086 estimate D2E/DX2 ! ! D25 D(17,2,3,4) 61.7234 estimate D2E/DX2 ! ! D26 D(17,2,3,18) -59.1913 estimate D2E/DX2 ! ! D27 D(17,2,3,19) -175.3231 estimate D2E/DX2 ! ! D28 D(1,2,7,8) -119.0123 estimate D2E/DX2 ! ! D29 D(3,2,7,8) 115.6138 estimate D2E/DX2 ! ! D30 D(17,2,7,8) -0.1982 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 178.6088 estimate D2E/DX2 ! ! D32 D(2,3,4,6) -1.6541 estimate D2E/DX2 ! ! D33 D(18,3,4,5) -59.3814 estimate D2E/DX2 ! ! D34 D(18,3,4,6) 120.3558 estimate D2E/DX2 ! ! D35 D(19,3,4,5) 55.01 estimate D2E/DX2 ! ! D36 D(19,3,4,6) -125.2529 estimate D2E/DX2 ! ! D37 D(2,7,8,9) 176.2846 estimate D2E/DX2 ! ! D38 D(2,7,8,10) -2.1764 estimate D2E/DX2 ! ! D39 D(7,8,9,20) 65.8378 estimate D2E/DX2 ! ! D40 D(7,8,9,21) -53.834 estimate D2E/DX2 ! ! D41 D(7,8,9,22) -173.574 estimate D2E/DX2 ! ! D42 D(10,8,9,20) -115.6464 estimate D2E/DX2 ! ! D43 D(10,8,9,21) 124.6818 estimate D2E/DX2 ! ! D44 D(10,8,9,22) 4.9418 estimate D2E/DX2 ! ! D45 D(1,11,12,23) 60.8006 estimate D2E/DX2 ! ! D46 D(1,11,12,24) -59.6873 estimate D2E/DX2 ! ! D47 D(1,11,12,25) -179.1912 estimate D2E/DX2 ! ! D48 D(13,11,12,23) -178.5017 estimate D2E/DX2 ! ! D49 D(13,11,12,24) 61.0103 estimate D2E/DX2 ! ! D50 D(13,11,12,25) -58.4936 estimate D2E/DX2 ! ! D51 D(14,11,12,23) -61.0308 estimate D2E/DX2 ! ! D52 D(14,11,12,24) 178.4813 estimate D2E/DX2 ! ! D53 D(14,11,12,25) 58.9774 estimate D2E/DX2 ! ! D54 D(1,11,13,26) 57.8977 estimate D2E/DX2 ! ! D55 D(1,11,13,27) 178.6433 estimate D2E/DX2 ! ! D56 D(1,11,13,28) -62.2838 estimate D2E/DX2 ! ! D57 D(12,11,13,26) -61.7149 estimate D2E/DX2 ! ! D58 D(12,11,13,27) 59.0306 estimate D2E/DX2 ! ! D59 D(12,11,13,28) 178.1036 estimate D2E/DX2 ! ! D60 D(14,11,13,26) -177.3564 estimate D2E/DX2 ! ! D61 D(14,11,13,27) -56.6109 estimate D2E/DX2 ! ! D62 D(14,11,13,28) 62.4621 estimate D2E/DX2 ! ! D63 D(1,11,14,29) -166.1622 estimate D2E/DX2 ! ! D64 D(1,11,14,30) -45.1058 estimate D2E/DX2 ! ! D65 D(1,11,14,31) 76.4648 estimate D2E/DX2 ! ! D66 D(12,11,14,29) -46.4469 estimate D2E/DX2 ! ! D67 D(12,11,14,30) 74.6095 estimate D2E/DX2 ! ! D68 D(12,11,14,31) -163.8199 estimate D2E/DX2 ! ! D69 D(13,11,14,29) 70.0159 estimate D2E/DX2 ! ! D70 D(13,11,14,30) -168.9276 estimate D2E/DX2 ! ! D71 D(13,11,14,31) -47.3571 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 166 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568025 0.000000 3 C 2.621236 1.561923 0.000000 4 C 3.958223 2.586758 1.454030 0.000000 5 O 4.946502 3.715889 2.325846 1.224418 0.000000 6 O 4.441534 2.895068 2.364413 1.221123 2.070738 7 O 2.395455 1.346839 2.367515 2.956539 4.098399 8 C 3.438796 2.382550 3.389101 3.577736 4.725255 9 C 4.488136 3.636215 4.491361 4.582126 5.595667 10 O 3.954822 2.831947 3.865962 3.866496 5.033216 11 N 1.524423 2.703456 4.053973 5.277291 6.353207 12 C 2.476422 3.964282 5.074471 6.428674 7.396247 13 C 2.497610 3.146279 4.586217 5.596793 6.737456 14 C 2.523664 3.315956 4.707420 5.789728 6.894068 15 H 1.096588 2.129523 2.758882 4.124527 4.985605 16 H 1.095881 2.157760 2.777739 4.167759 5.012242 17 H 2.155793 1.095412 2.128832 2.808759 3.962907 18 H 2.823749 2.172103 1.093850 2.050498 2.597893 19 H 2.843283 2.177021 1.093364 2.066382 2.590255 20 H 4.957374 3.974393 4.466382 4.352522 5.197813 21 H 4.368078 3.887364 4.869957 5.229691 6.246019 22 H 5.353440 4.478666 5.390505 5.341984 6.353981 23 H 2.752652 4.287140 5.207565 6.614716 7.492414 24 H 2.749470 4.215253 5.150274 6.518082 7.412477 25 H 3.456562 4.849369 6.074657 7.382965 8.398296 26 H 2.755221 3.405404 4.631797 5.645554 6.709451 27 H 3.469188 4.184193 5.658649 6.647174 7.804958 28 H 2.795236 2.863544 4.348481 5.123298 6.314771 29 H 3.483627 4.370225 5.785299 6.868323 7.982623 30 H 2.702083 3.501699 4.659242 5.771445 6.779690 31 H 2.944479 3.214526 4.670441 5.528058 6.686150 6 7 8 9 10 6 O 0.000000 7 O 2.926484 0.000000 8 C 3.101428 1.246890 0.000000 9 C 4.079551 2.312987 1.443488 0.000000 10 O 3.129288 2.167487 1.224844 2.302403 0.000000 11 N 5.536072 3.099633 3.769001 4.651332 4.148698 12 C 6.851625 4.496348 5.254167 6.047674 5.659454 13 C 5.624675 3.610164 3.937888 4.986276 3.855030 14 C 5.903703 3.063595 3.456315 3.885186 4.053390 15 H 4.744185 3.279255 4.319113 5.481894 4.662719 16 H 4.815888 2.692452 3.850149 4.653784 4.615715 17 H 2.849110 2.031363 2.618870 4.038379 2.558701 18 H 3.028982 3.290879 4.308695 5.505005 4.620448 19 H 3.068430 2.659104 3.784222 4.622654 4.522341 20 H 3.891382 2.670695 2.084702 1.090371 2.992613 21 H 4.916577 2.602609 2.092337 1.091400 3.048859 22 H 4.642162 3.229091 2.113358 1.092562 2.452457 23 H 7.159505 4.729228 5.601488 6.246419 6.202142 24 H 7.021893 5.016849 5.844701 6.800519 6.133295 25 H 7.705089 5.240463 5.825717 6.510982 6.150799 26 H 5.759669 4.191703 4.631192 5.825411 4.431023 27 H 6.602197 4.474958 4.630536 5.501673 4.487664 28 H 4.939429 3.126782 3.180856 4.294733 2.874920 29 H 6.937372 4.108679 4.342412 4.613382 4.826743 30 H 6.012971 3.124963 3.684918 3.887387 4.540604 31 H 5.428649 2.628488 2.651875 2.985052 3.193309 11 12 13 14 15 11 N 0.000000 12 C 1.513278 0.000000 13 C 1.507195 2.442242 0.000000 14 C 1.510326 2.424559 2.463157 0.000000 15 H 2.141351 2.621087 2.787136 3.447200 0.000000 16 H 2.148663 2.720867 3.439783 2.731100 1.733427 17 H 2.969621 4.254413 2.859741 3.768986 2.400171 18 H 4.280356 5.085685 4.712654 5.217880 2.515275 19 H 4.301483 5.174240 5.135670 4.777857 3.091760 20 H 5.375056 6.730952 5.847341 4.672873 5.913441 21 H 4.317432 5.578373 4.855384 3.270476 5.439313 22 H 5.343106 6.758427 5.440420 4.524738 6.321487 23 H 2.177275 1.093896 3.420822 2.695858 2.964704 24 H 2.181700 1.093112 2.724459 3.410397 2.431349 25 H 2.184646 1.095233 2.706758 2.687193 3.651386 26 H 2.170049 2.720801 1.093650 3.435322 2.601495 27 H 2.176410 2.706610 1.093646 2.715315 3.775317 28 H 2.173986 3.422235 1.091988 2.759381 3.228613 29 H 2.189878 2.601254 2.836330 1.093782 4.284734 30 H 2.176311 2.813607 3.429443 1.093636 3.679002 31 H 2.178269 3.390396 2.651728 1.086355 3.938410 16 17 18 19 20 16 H 0.000000 17 H 3.034819 0.000000 18 H 3.065851 2.425754 0.000000 19 H 2.557409 3.035573 1.758605 0.000000 20 H 4.961842 4.497978 5.544077 4.447003 0.000000 21 H 4.393258 4.431893 5.851576 4.848101 1.770150 22 H 5.630902 4.681811 6.371780 5.628357 1.769757 23 H 2.541044 4.806894 5.260738 5.075839 6.811322 24 H 3.104073 4.358278 4.927706 5.337214 7.450286 25 H 3.736543 5.043586 6.120339 6.204906 7.293207 26 H 3.762764 2.925043 4.507619 5.282332 6.616968 27 H 4.298878 3.901772 5.804083 6.168132 6.454992 28 H 3.784697 2.383773 4.619144 5.017602 5.186182 29 H 3.680104 4.718577 6.247082 5.855548 5.470402 30 H 2.457775 4.216634 5.245721 4.478249 4.478356 31 H 3.291116 3.558906 5.323314 4.849937 3.894982 21 22 23 24 25 21 H 0.000000 22 H 1.759708 0.000000 23 H 5.672853 7.053368 0.000000 24 H 6.447735 7.520119 1.754617 0.000000 25 H 5.956716 7.104316 1.751422 1.743719 0.000000 26 H 5.798633 6.300891 3.742450 2.545757 3.074352 27 H 5.257191 5.818465 3.721471 3.075051 2.509327 28 H 4.352190 4.633792 4.304392 3.749506 3.720931 29 H 3.886925 5.094299 2.897264 3.642676 2.398810 30 H 3.131083 4.675963 2.645266 3.816410 3.214579 31 H 2.451713 3.504023 3.756403 4.286851 3.619437 26 27 28 29 30 26 H 0.000000 27 H 1.758116 0.000000 28 H 1.752434 1.739326 0.000000 29 H 3.822048 2.651037 3.261655 0.000000 30 H 4.304197 3.772103 3.715071 1.753529 0.000000 31 H 3.700300 2.909087 2.502606 1.711070 1.755104 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096184 -1.208932 -0.308950 2 6 0 -0.293237 -0.598789 0.085938 3 6 0 -1.510757 -1.480818 -0.337468 4 6 0 -2.844014 -1.023601 0.019716 5 8 0 -3.828756 -1.670256 -0.313931 6 8 0 -3.069003 -0.006057 0.656210 7 8 0 -0.436887 0.625809 -0.456003 8 6 0 -0.600357 1.763176 0.028153 9 6 0 -0.637684 2.892560 -0.870044 10 8 0 -0.702059 1.957914 1.233133 11 7 0 2.407964 -0.507365 0.024065 12 6 0 3.563345 -1.422692 -0.318396 13 6 0 2.489842 -0.187914 1.494740 14 6 0 2.607026 0.757658 -0.776670 15 1 0 1.106129 -2.202495 0.154990 16 1 0 1.060600 -1.409486 -1.385735 17 1 0 -0.326444 -0.572520 1.180531 18 1 0 -1.394432 -2.470868 0.112841 19 1 0 -1.488073 -1.617551 -1.422012 20 1 0 -1.516972 2.828455 -1.511646 21 1 0 0.251412 2.907019 -1.502856 22 1 0 -0.671957 3.844024 -0.334103 23 1 0 3.587222 -1.679798 -1.381380 24 1 0 3.530716 -2.366360 0.232348 25 1 0 4.538035 -0.979530 -0.087913 26 1 0 2.397441 -1.082971 2.116355 27 1 0 3.431791 0.295527 1.768744 28 1 0 1.705128 0.499083 1.818306 29 1 0 3.629406 1.144132 -0.735017 30 1 0 2.367264 0.623071 -1.835179 31 1 0 2.008543 1.588655 -0.414138 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9748266 0.4427087 0.3509470 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.1159674747 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -708.690948828 A.U. after 20 cycles Convg = 0.4490D-08 -V/T = 2.0079 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19785 -19.10076 -18.96052 -18.95505 -14.55099 Alpha occ. eigenvalues -- -10.32009 -10.31108 -10.30656 -10.30111 -10.29581 Alpha occ. eigenvalues -- -10.27183 -10.18768 -10.15580 -10.15376 -1.14927 Alpha occ. eigenvalues -- -1.08809 -0.99604 -0.93211 -0.84375 -0.82200 Alpha occ. eigenvalues -- -0.81934 -0.81099 -0.78396 -0.74288 -0.70104 Alpha occ. eigenvalues -- -0.67520 -0.60540 -0.59840 -0.59829 -0.56662 Alpha occ. eigenvalues -- -0.51736 -0.50979 -0.50218 -0.50017 -0.48353 Alpha occ. eigenvalues -- -0.47575 -0.47137 -0.46827 -0.46283 -0.45877 Alpha occ. eigenvalues -- -0.43375 -0.43189 -0.40713 -0.39978 -0.38029 Alpha occ. eigenvalues -- -0.36270 -0.32634 -0.31466 -0.28639 -0.26777 Alpha occ. eigenvalues -- -0.26527 -0.24323 -0.14200 -0.11952 -0.09007 Alpha virt. eigenvalues -- -0.01661 0.01938 0.02515 0.02905 0.03146 Alpha virt. eigenvalues -- 0.03669 0.05971 0.06961 0.07142 0.07762 Alpha virt. eigenvalues -- 0.09362 0.09704 0.10657 0.11195 0.12893 Alpha virt. eigenvalues -- 0.13369 0.14480 0.15260 0.16339 0.16945 Alpha virt. eigenvalues -- 0.17844 0.18596 0.20150 0.21389 0.24557 Alpha virt. eigenvalues -- 0.25659 0.27403 0.33728 0.34994 0.37615 Alpha virt. eigenvalues -- 0.39177 0.40060 0.42820 0.43424 0.44911 Alpha virt. eigenvalues -- 0.45641 0.47435 0.51363 0.53413 0.57474 Alpha virt. eigenvalues -- 0.57668 0.58175 0.59301 0.60284 0.61068 Alpha virt. eigenvalues -- 0.64625 0.64962 0.65888 0.66610 0.68008 Alpha virt. eigenvalues -- 0.68943 0.69046 0.72542 0.74600 0.75774 Alpha virt. eigenvalues -- 0.76220 0.77474 0.78650 0.78671 0.80334 Alpha virt. eigenvalues -- 0.81154 0.81788 0.81992 0.82566 0.83484 Alpha virt. eigenvalues -- 0.84203 0.85075 0.85614 0.86897 0.88093 Alpha virt. eigenvalues -- 0.88404 0.89890 0.90179 0.91414 0.91949 Alpha virt. eigenvalues -- 0.92813 0.94167 0.95136 0.97038 0.98030 Alpha virt. eigenvalues -- 1.01001 1.03880 1.05845 1.07225 1.09146 Alpha virt. eigenvalues -- 1.10956 1.12601 1.14270 1.14845 1.18068 Alpha virt. eigenvalues -- 1.21498 1.22225 1.23798 1.24588 1.29060 Alpha virt. eigenvalues -- 1.30192 1.31395 1.37366 1.37660 1.39845 Alpha virt. eigenvalues -- 1.45105 1.49117 1.50323 1.57799 1.59232 Alpha virt. eigenvalues -- 1.59660 1.60655 1.61661 1.65058 1.69267 Alpha virt. eigenvalues -- 1.70708 1.73115 1.73840 1.75498 1.76763 Alpha virt. eigenvalues -- 1.78053 1.80608 1.81126 1.81715 1.82852 Alpha virt. eigenvalues -- 1.84754 1.86448 1.87513 1.91123 1.94013 Alpha virt. eigenvalues -- 1.94764 1.95608 1.97147 1.97261 1.99837 Alpha virt. eigenvalues -- 2.00986 2.01068 2.02550 2.03955 2.05221 Alpha virt. eigenvalues -- 2.07080 2.10117 2.11631 2.11811 2.14470 Alpha virt. eigenvalues -- 2.14971 2.15714 2.17999 2.18819 2.19850 Alpha virt. eigenvalues -- 2.20304 2.22998 2.24826 2.27752 2.29494 Alpha virt. eigenvalues -- 2.32038 2.32925 2.39595 2.41858 2.46027 Alpha virt. eigenvalues -- 2.50829 2.54597 2.56803 2.60823 2.61572 Alpha virt. eigenvalues -- 2.64429 2.66016 2.70328 2.72702 2.73541 Alpha virt. eigenvalues -- 2.81449 2.85855 2.95557 3.02351 3.03681 Alpha virt. eigenvalues -- 3.05998 3.09041 3.19324 3.33538 3.38015 Alpha virt. eigenvalues -- 3.97405 4.02572 4.09023 4.14834 4.16691 Alpha virt. eigenvalues -- 4.19036 4.22886 4.27248 4.33842 4.38126 Alpha virt. eigenvalues -- 4.45327 4.48056 4.57067 4.68046 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.200371 2 C 0.107033 3 C -0.371638 4 C 0.488474 5 O -0.581422 6 O -0.572955 7 O -0.366286 8 C 0.595946 9 C -0.531494 10 O -0.493951 11 N -0.349539 12 C -0.338887 13 C -0.364712 14 C -0.349492 15 H 0.193982 16 H 0.192128 17 H 0.171256 18 H 0.138915 19 H 0.139980 20 H 0.208842 21 H 0.127745 22 H 0.194236 23 H 0.214455 24 H 0.214682 25 H 0.205865 26 H 0.212602 27 H 0.199622 28 H 0.261591 29 H 0.199139 30 H 0.218107 31 H 0.236146 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.185739 2 C 0.278289 3 C -0.092743 4 C 0.488474 5 O -0.581422 6 O -0.572955 7 O -0.366286 8 C 0.595946 9 C -0.000671 10 O -0.493951 11 N -0.349539 12 C 0.296116 13 C 0.309103 14 C 0.303901 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3305.9481 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 23.6267 Y= -0.0104 Z= -2.7253 Tot= 23.7833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.104943291 RMS 0.018421436 Step number 1 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00232 Eigenvalues --- 0.00274 0.01374 0.01374 0.01513 0.02097 Eigenvalues --- 0.02395 0.02585 0.03717 0.03749 0.04181 Eigenvalues --- 0.04199 0.04523 0.04775 0.04874 0.05020 Eigenvalues --- 0.05117 0.05138 0.05151 0.05181 0.05215 Eigenvalues --- 0.05333 0.05377 0.07428 0.07595 0.07788 Eigenvalues --- 0.09879 0.10419 0.13247 0.13447 0.14214 Eigenvalues --- 0.14520 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17122 0.20210 Eigenvalues --- 0.22020 0.22073 0.24996 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26174 0.26662 0.29945 Eigenvalues --- 0.31023 0.31318 0.31634 0.34062 0.34142 Eigenvalues --- 0.34195 0.34215 0.34366 0.34371 0.34379 Eigenvalues --- 0.34394 0.34395 0.34396 0.34427 0.34456 Eigenvalues --- 0.34518 0.34584 0.34651 0.34770 0.35237 Eigenvalues --- 0.37722 0.39111 0.55699 0.84397 0.93269 Eigenvalues --- 0.93452 0.948871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=1.897D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.886D-01. Angle between NR and scaled steps= 58.22 degrees. Angle between quadratic step and forces= 18.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05896679 RMS(Int)= 0.00157607 Iteration 2 RMS(Cart)= 0.00224661 RMS(Int)= 0.00008678 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00008673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96314 -0.01853 0.00000 -0.02849 -0.02849 2.93465 R2 2.88074 -0.00527 0.00000 -0.00766 -0.00766 2.87308 R3 2.07225 -0.00148 0.00000 -0.00203 -0.00203 2.07022 R4 2.07091 0.00006 0.00000 0.00008 0.00008 2.07100 R5 2.95161 -0.01186 0.00000 -0.01809 -0.01809 2.93351 R6 2.54516 0.05221 0.00000 0.05521 0.05521 2.60037 R7 2.07003 0.00198 0.00000 0.00272 0.00272 2.07274 R8 2.74772 0.05288 0.00000 0.06905 0.06905 2.81677 R9 2.06708 0.00400 0.00000 0.00546 0.00546 2.07254 R10 2.06616 0.00453 0.00000 0.00619 0.00619 2.07235 R11 2.31381 0.06326 0.00000 0.04781 0.04781 2.36163 R12 2.30759 0.07813 0.00000 0.05841 0.05841 2.36600 R13 2.35628 0.10494 0.00000 0.08514 0.08514 2.44142 R14 2.72780 0.04564 0.00000 0.05853 0.05853 2.78633 R15 2.31462 0.00656 0.00000 0.00497 0.00497 2.31959 R16 2.06050 0.00469 0.00000 0.00637 0.00637 2.06687 R17 2.06245 0.00584 0.00000 0.00794 0.00794 2.07039 R18 2.06464 -0.00278 0.00000 -0.00379 -0.00379 2.06085 R19 2.85968 -0.01040 0.00000 -0.01488 -0.01488 2.84481 R20 2.84819 -0.00746 0.00000 -0.01058 -0.01058 2.83761 R21 2.85410 -0.00984 0.00000 -0.01402 -0.01402 2.84008 R22 2.06716 -0.00088 0.00000 -0.00120 -0.00120 2.06596 R23 2.06568 -0.00035 0.00000 -0.00048 -0.00048 2.06520 R24 2.06969 -0.00157 0.00000 -0.00215 -0.00215 2.06754 R25 2.06670 -0.00098 0.00000 -0.00134 -0.00134 2.06536 R26 2.06669 -0.00030 0.00000 -0.00040 -0.00040 2.06629 R27 2.06356 0.00153 0.00000 0.00209 0.00209 2.06565 R28 2.06695 0.00005 0.00000 0.00007 0.00007 2.06702 R29 2.06667 -0.00169 0.00000 -0.00231 -0.00231 2.06436 R30 2.05291 0.00224 0.00000 0.00302 0.00302 2.05593 A1 2.12751 -0.02160 0.00000 -0.03613 -0.03611 2.09140 A2 1.82766 0.01030 0.00000 0.01808 0.01778 1.84544 A3 1.86491 0.01394 0.00000 0.02538 0.02515 1.89006 A4 1.89310 0.00027 0.00000 -0.00231 -0.00219 1.89091 A5 1.90372 -0.00038 0.00000 -0.00320 -0.00298 1.90075 A6 1.82367 0.00057 0.00000 0.00409 0.00377 1.82743 A7 1.98527 -0.01881 0.00000 -0.03186 -0.03179 1.95348 A8 1.92514 0.00363 0.00000 0.00517 0.00526 1.93039 A9 1.86277 0.00522 0.00000 0.00907 0.00918 1.87194 A10 1.89783 0.00925 0.00000 0.01544 0.01540 1.91323 A11 1.83464 0.00691 0.00000 0.01333 0.01338 1.84802 A12 1.95740 -0.00677 0.00000 -0.01201 -0.01214 1.94526 A13 2.06076 -0.02003 0.00000 -0.03292 -0.03287 2.02789 A14 1.89297 0.00304 0.00000 0.00421 0.00431 1.89728 A15 1.90005 0.00485 0.00000 0.00727 0.00730 1.90736 A16 1.85562 0.00966 0.00000 0.01706 0.01702 1.87264 A17 1.87761 0.00706 0.00000 0.01164 0.01159 1.88920 A18 1.86811 -0.00352 0.00000 -0.00542 -0.00554 1.86258 A19 2.09953 -0.04853 0.00000 -0.07600 -0.07600 2.02354 A20 2.16399 -0.04997 0.00000 -0.07825 -0.07825 2.08574 A21 2.01965 0.09851 0.00000 0.15425 0.15425 2.17391 A22 2.32831 -0.04483 0.00000 -0.07020 -0.07020 2.25811 A23 2.06628 -0.02697 0.00000 -0.04225 -0.04226 2.02402 A24 2.13875 0.00918 0.00000 0.01436 0.01435 2.15309 A25 2.07786 0.01772 0.00000 0.02772 0.02771 2.10557 A26 1.91877 0.00297 0.00000 0.00516 0.00515 1.92393 A27 1.92846 0.00577 0.00000 0.01068 0.01069 1.93915 A28 1.95728 -0.00949 0.00000 -0.01720 -0.01717 1.94011 A29 1.89287 -0.00523 0.00000 -0.00973 -0.00975 1.88312 A30 1.89078 0.00224 0.00000 0.00381 0.00381 1.89459 A31 1.87385 0.00372 0.00000 0.00725 0.00729 1.88114 A32 1.90624 -0.00201 0.00000 -0.00383 -0.00382 1.90242 A33 1.93633 -0.00086 0.00000 -0.00229 -0.00229 1.93404 A34 1.96391 -0.00041 0.00000 -0.00133 -0.00133 1.96258 A35 1.88341 0.00240 0.00000 0.00513 0.00513 1.88854 A36 1.86086 0.00249 0.00000 0.00538 0.00538 1.86624 A37 1.90990 -0.00136 0.00000 -0.00247 -0.00249 1.90741 A38 1.95923 -0.00861 0.00000 -0.01577 -0.01591 1.94332 A39 1.96640 -0.00964 0.00000 -0.01760 -0.01774 1.94866 A40 1.96827 -0.01033 0.00000 -0.01873 -0.01887 1.94941 A41 1.86225 0.00960 0.00000 0.01732 0.01718 1.87943 A42 1.85477 0.01058 0.00000 0.01931 0.01919 1.87396 A43 1.84403 0.01146 0.00000 0.02103 0.02090 1.86493 A44 1.95688 -0.00816 0.00000 -0.01504 -0.01519 1.94169 A45 1.96595 -0.01050 0.00000 -0.01906 -0.01921 1.94674 A46 1.96431 -0.01046 0.00000 -0.01899 -0.01914 1.94517 A47 1.86726 0.00997 0.00000 0.01804 0.01791 1.88517 A48 1.86059 0.00982 0.00000 0.01775 0.01761 1.87820 A49 1.84065 0.01231 0.00000 0.02273 0.02259 1.86325 A50 1.98117 -0.01439 0.00000 -0.02604 -0.02623 1.95495 A51 1.96186 -0.00764 0.00000 -0.01425 -0.01442 1.94744 A52 1.97269 -0.00982 0.00000 -0.01776 -0.01791 1.95478 A53 1.86008 0.01177 0.00000 0.02122 0.02103 1.88111 A54 1.80488 0.01488 0.00000 0.02771 0.02755 1.83243 A55 1.87167 0.00895 0.00000 0.01599 0.01586 1.88753 D1 -3.13350 0.00099 0.00000 0.00165 0.00164 -3.13185 D2 1.01205 -0.00034 0.00000 0.00044 0.00039 1.01244 D3 -1.11850 0.00251 0.00000 0.00635 0.00632 -1.11218 D4 -0.98126 -0.00482 0.00000 -0.01109 -0.01125 -0.99252 D5 -3.11890 -0.00615 0.00000 -0.01231 -0.01251 -3.13141 D6 1.03374 -0.00330 0.00000 -0.00639 -0.00658 1.02716 D7 0.94693 0.00564 0.00000 0.01108 0.01132 0.95825 D8 -1.19070 0.00431 0.00000 0.00986 0.01006 -1.18064 D9 2.96193 0.00716 0.00000 0.01578 0.01599 2.97792 D10 3.01189 -0.00174 0.00000 -0.00407 -0.00407 3.00781 D11 0.93796 -0.00292 0.00000 -0.00659 -0.00660 0.93136 D12 -1.20840 -0.00021 0.00000 -0.00070 -0.00070 -1.20910 D13 0.89034 0.00022 0.00000 0.00059 0.00049 0.89083 D14 -1.18358 -0.00096 0.00000 -0.00193 -0.00203 -1.18562 D15 2.95324 0.00175 0.00000 0.00395 0.00386 2.95710 D16 -1.08605 -0.00040 0.00000 -0.00138 -0.00128 -1.08733 D17 3.12321 -0.00158 0.00000 -0.00390 -0.00380 3.11940 D18 0.97685 0.00113 0.00000 0.00198 0.00209 0.97894 D19 3.10879 0.00220 0.00000 0.00558 0.00559 3.11438 D20 0.99843 0.00097 0.00000 0.00264 0.00263 1.00106 D21 -1.02845 0.00088 0.00000 0.00286 0.00287 -1.02558 D22 -1.02180 0.00075 0.00000 0.00170 0.00163 -1.02017 D23 -3.13216 -0.00047 0.00000 -0.00123 -0.00133 -3.13349 D24 1.12414 -0.00057 0.00000 -0.00102 -0.00109 1.12306 D25 1.07728 0.00134 0.00000 0.00284 0.00292 1.08020 D26 -1.03308 0.00011 0.00000 -0.00009 -0.00004 -1.03312 D27 -3.05997 0.00002 0.00000 0.00012 0.00021 -3.05976 D28 -2.07716 0.00379 0.00000 0.01391 0.01391 -2.06324 D29 2.01784 0.01868 0.00000 0.03994 0.03989 2.05773 D30 -0.00346 0.00841 0.00000 0.02101 0.02107 0.01761 D31 3.11731 -0.00003 0.00000 -0.00024 -0.00021 3.11710 D32 -0.02887 0.00082 0.00000 0.00188 0.00191 -0.02696 D33 -1.03640 -0.00176 0.00000 -0.00317 -0.00328 -1.03968 D34 2.10060 -0.00091 0.00000 -0.00106 -0.00116 2.09944 D35 0.96011 0.00212 0.00000 0.00423 0.00430 0.96440 D36 -2.18608 0.00297 0.00000 0.00634 0.00641 -2.17966 D37 3.07675 0.01695 0.00000 0.03963 0.03965 3.11640 D38 -0.03798 0.01989 0.00000 0.04690 0.04687 0.00889 D39 1.14909 0.00178 0.00000 0.00430 0.00431 1.15340 D40 -0.93958 0.00273 0.00000 0.00634 0.00632 -0.93326 D41 -3.02944 0.00038 0.00000 0.00128 0.00130 -3.02813 D42 -2.01841 -0.00117 0.00000 -0.00287 -0.00287 -2.02128 D43 2.17611 -0.00021 0.00000 -0.00082 -0.00086 2.17525 D44 0.08625 -0.00257 0.00000 -0.00589 -0.00588 0.08037 D45 1.06117 -0.00002 0.00000 -0.00005 -0.00005 1.06112 D46 -1.04174 0.00068 0.00000 0.00154 0.00154 -1.04020 D47 -3.12748 0.00012 0.00000 0.00028 0.00027 -3.12720 D48 -3.11544 -0.00079 0.00000 -0.00198 -0.00199 -3.11743 D49 1.06483 -0.00009 0.00000 -0.00039 -0.00040 1.06443 D50 -1.02091 -0.00065 0.00000 -0.00166 -0.00167 -1.02258 D51 -1.06519 0.00013 0.00000 0.00052 0.00053 -1.06466 D52 3.11509 0.00083 0.00000 0.00211 0.00212 3.11721 D53 1.02935 0.00027 0.00000 0.00084 0.00085 1.03020 D54 1.01051 0.00021 0.00000 0.00075 0.00074 1.01125 D55 3.11791 -0.00032 0.00000 -0.00045 -0.00045 3.11746 D56 -1.08706 0.00078 0.00000 0.00204 0.00204 -1.08502 D57 -1.07713 0.00167 0.00000 0.00358 0.00357 -1.07355 D58 1.03028 0.00114 0.00000 0.00238 0.00238 1.03266 D59 3.10849 0.00224 0.00000 0.00487 0.00487 3.11336 D60 -3.09545 -0.00187 0.00000 -0.00430 -0.00429 -3.09975 D61 -0.98805 -0.00240 0.00000 -0.00550 -0.00549 -0.99354 D62 1.09017 -0.00130 0.00000 -0.00300 -0.00300 1.08717 D63 -2.90008 0.00040 0.00000 0.00059 0.00059 -2.89949 D64 -0.78724 -0.00054 0.00000 -0.00154 -0.00152 -0.78877 D65 1.33456 -0.00181 0.00000 -0.00443 -0.00444 1.33012 D66 -0.81065 -0.00069 0.00000 -0.00140 -0.00141 -0.81206 D67 1.30218 -0.00163 0.00000 -0.00353 -0.00351 1.29867 D68 -2.85920 -0.00290 0.00000 -0.00642 -0.00643 -2.86563 D69 1.22201 0.00279 0.00000 0.00630 0.00629 1.22830 D70 -2.94834 0.00185 0.00000 0.00417 0.00418 -2.94416 D71 -0.82654 0.00058 0.00000 0.00127 0.00126 -0.82528 Item Value Threshold Converged? Maximum Force 0.104943 0.002500 NO RMS Force 0.018421 0.001667 NO Maximum Displacement 0.229847 0.010000 NO RMS Displacement 0.059743 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552948 0.000000 3 C 2.573289 1.552348 0.000000 4 C 3.937173 2.583406 1.490568 0.000000 5 O 4.899777 3.707357 2.326645 1.249719 0.000000 6 O 4.344561 2.808907 2.372250 1.252034 2.214587 7 O 2.410218 1.376057 2.395382 2.965770 4.119134 8 C 3.464483 2.412166 3.447302 3.606941 4.793433 9 C 4.561043 3.688779 4.559160 4.599603 5.652418 10 O 3.929557 2.840322 3.921835 3.927522 5.143713 11 N 1.520367 2.659314 3.994671 5.232231 6.296382 12 C 2.463350 3.922582 5.017162 6.393507 7.339373 13 C 2.487700 3.084882 4.513146 5.525097 6.666875 14 C 2.513007 3.261569 4.640492 5.726751 6.827490 15 H 1.095514 2.129456 2.725665 4.123052 4.948903 16 H 1.095924 2.163574 2.750808 4.171081 4.978608 17 H 2.150630 1.096849 2.131869 2.806130 3.968812 18 H 2.776716 2.169021 1.096739 2.096807 2.598549 19 H 2.796811 2.176416 1.096639 2.108991 2.584677 20 H 5.036006 4.022097 4.535847 4.350125 5.239397 21 H 4.472835 3.953120 4.928260 5.237383 6.275040 22 H 5.408331 4.521381 5.456856 5.367862 6.430659 23 H 2.725234 4.239802 5.143892 6.577665 7.426782 24 H 2.719862 4.161513 5.079764 6.472977 7.341075 25 H 3.435929 4.790038 6.005717 7.329272 8.330359 26 H 2.732036 3.345258 4.554325 5.576741 6.635056 27 H 3.451612 4.118338 5.582868 6.571022 7.733058 28 H 2.768706 2.776632 4.252308 5.016251 6.221064 29 H 3.462173 4.308909 5.713875 6.801207 7.913991 30 H 2.677853 3.451084 4.590994 5.714448 6.710518 31 H 2.919148 3.134593 4.580565 5.428446 6.595520 6 7 8 9 10 6 O 0.000000 7 O 2.832373 0.000000 8 C 3.001666 1.291944 0.000000 9 C 3.972523 2.347627 1.474463 0.000000 10 O 3.091144 2.218116 1.227472 2.350638 0.000000 11 N 5.390383 3.066228 3.727081 4.674730 4.041497 12 C 6.719639 4.464289 5.212329 6.072642 5.539441 13 C 5.443240 3.558105 3.834204 4.950564 3.671987 14 C 5.732199 2.996588 3.401294 3.897550 3.952082 15 H 4.677983 3.306970 4.341670 5.550696 4.627614 16 H 4.753108 2.718860 3.912288 4.760863 4.628881 17 H 2.753954 2.049571 2.597102 4.047579 2.511796 18 H 3.058671 3.324244 4.354669 5.569549 4.650237 19 H 3.094379 2.690320 3.872673 4.724068 4.602805 20 H 3.767419 2.698998 2.117961 1.093740 3.042082 21 H 4.803423 2.628331 2.130199 1.095601 3.099955 22 H 4.551867 3.264095 2.127025 1.090555 2.495397 23 H 7.032652 4.688299 5.571854 6.281582 6.101379 24 H 6.887555 4.981546 5.790258 6.813392 5.994002 25 H 7.542224 5.180868 5.742033 6.495129 5.982546 26 H 5.596166 4.152644 4.539754 5.796666 4.259617 27 H 6.409809 4.405730 4.500550 5.435150 4.275926 28 H 4.718924 3.042211 3.032002 4.216260 2.657153 29 H 6.756199 4.038479 4.268733 4.610693 4.694278 30 H 5.862087 3.067798 3.678713 3.949757 4.494022 31 H 5.214300 2.523993 2.551291 2.960827 3.069852 11 12 13 14 15 11 N 0.000000 12 C 1.505406 0.000000 13 C 1.501598 2.435882 0.000000 14 C 1.502905 2.417123 2.450363 0.000000 15 H 2.135390 2.606356 2.776343 3.434969 0.000000 16 H 2.142955 2.706450 3.429013 2.719659 1.735136 17 H 2.924776 4.209956 2.786987 3.712204 2.408075 18 H 4.224728 5.029626 4.643561 5.157833 2.474808 19 H 4.248147 5.121449 5.072761 4.716885 3.059199 20 H 5.409402 6.780099 5.810998 4.702092 5.989554 21 H 4.393829 5.654544 4.887847 3.336655 5.540714 22 H 5.343972 6.753801 5.378609 4.523984 6.368514 23 H 2.158584 1.093259 3.406503 2.676638 2.941311 24 H 2.162063 1.092858 2.704558 3.394651 2.396643 25 H 2.163537 1.094093 2.686279 2.665818 3.632234 26 H 2.153832 2.701971 1.092942 3.416019 2.574633 27 H 2.157788 2.687279 1.093432 2.688748 3.758782 28 H 2.156417 3.407862 1.093093 2.730257 3.207350 29 H 2.165029 2.573098 2.806084 1.093821 4.256641 30 H 2.158654 2.794516 3.409913 1.092412 3.653407 31 H 2.160425 3.376988 2.622517 1.087952 3.910355 16 17 18 19 20 16 H 0.000000 17 H 3.044538 0.000000 18 H 3.039185 2.434830 0.000000 19 H 2.523673 3.044014 1.759943 0.000000 20 H 5.090009 4.493082 5.610709 4.567781 0.000000 21 H 4.517589 4.470186 5.917773 4.926011 1.770032 22 H 5.720299 4.678940 6.428819 5.729094 1.773296 23 H 2.508309 4.760794 5.200795 5.013056 6.879101 24 H 3.079317 4.300608 4.855283 5.273551 7.484172 25 H 3.716949 4.976561 6.055941 6.143704 7.305497 26 H 3.739006 2.857937 4.428870 5.212981 6.583202 27 H 4.276621 3.827381 5.734151 6.099527 6.393863 28 H 3.755513 2.285606 4.533059 4.931144 5.093545 29 H 3.661083 4.647085 6.177819 5.793566 5.493066 30 H 2.430060 4.167287 5.182042 4.411655 4.565240 31 H 3.270989 3.473080 5.241482 4.771176 3.876898 21 22 23 24 25 21 H 0.000000 22 H 1.766188 0.000000 23 H 5.748672 7.062499 0.000000 24 H 6.514768 7.500390 1.765049 0.000000 25 H 5.998398 7.054077 1.762509 1.756320 0.000000 26 H 5.835094 6.244911 3.717769 2.509678 3.050232 27 H 5.261178 5.720844 3.696349 3.052821 2.472417 28 H 4.345356 4.540670 4.275193 3.723478 3.696344 29 H 3.942461 5.073558 2.868731 3.610071 2.352812 30 H 3.234888 4.730371 2.610672 3.790087 3.190158 31 H 2.494859 3.481845 3.734023 4.258402 3.594954 26 27 28 29 30 26 H 0.000000 27 H 1.768952 0.000000 28 H 1.764190 1.754882 0.000000 29 H 3.785068 2.601392 3.228552 0.000000 30 H 4.273370 3.741379 3.678154 1.766227 0.000000 31 H 3.666563 2.877073 2.450706 1.730812 1.765603 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.064942 -1.251153 -0.302046 2 6 0 -0.296002 -0.609662 0.082618 3 6 0 -1.495023 -1.512412 -0.313834 4 6 0 -2.849029 -1.002898 0.045132 5 8 0 -3.812334 -1.720182 -0.300331 6 8 0 -2.956470 0.083245 0.658596 7 8 0 -0.432942 0.625893 -0.507453 8 6 0 -0.563277 1.787327 0.043186 9 6 0 -0.656101 2.932941 -0.880390 10 8 0 -0.575225 1.960802 1.258280 11 7 0 2.361088 -0.523197 0.016703 12 6 0 3.521436 -1.433921 -0.283999 13 6 0 2.420766 -0.151668 1.470388 14 6 0 2.546132 0.711935 -0.819318 15 1 0 1.085446 -2.226169 0.197029 16 1 0 1.043930 -1.486776 -1.372134 17 1 0 -0.323779 -0.537045 1.176708 18 1 0 -1.375214 -2.489084 0.170514 19 1 0 -1.471303 -1.691663 -1.395464 20 1 0 -1.579138 2.874328 -1.464199 21 1 0 0.185637 2.943581 -1.581607 22 1 0 -0.648760 3.878375 -0.336873 23 1 0 3.541374 -1.717715 -1.339593 24 1 0 3.476263 -2.352738 0.305978 25 1 0 4.479406 -0.957212 -0.055783 26 1 0 2.331732 -1.034283 2.108812 27 1 0 3.359500 0.351402 1.717967 28 1 0 1.614392 0.534936 1.740923 29 1 0 3.570049 1.093055 -0.766557 30 1 0 2.313733 0.524393 -1.870120 31 1 0 1.921815 1.533994 -0.475680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9553680 0.4560568 0.3571567 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1003.9960582363 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.738369660 A.U. after 14 cycles Convg = 0.4899D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047051515 RMS 0.008861669 Step number 2 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.45D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00232 Eigenvalues --- 0.00274 0.01374 0.01374 0.01513 0.02093 Eigenvalues --- 0.02404 0.02748 0.03697 0.03908 0.04227 Eigenvalues --- 0.04354 0.04576 0.04784 0.04901 0.05218 Eigenvalues --- 0.05272 0.05323 0.05328 0.05334 0.05366 Eigenvalues --- 0.05405 0.05405 0.07258 0.07653 0.07742 Eigenvalues --- 0.09517 0.10153 0.13032 0.13281 0.14200 Eigenvalues --- 0.14527 0.15704 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.16806 0.20168 Eigenvalues --- 0.21943 0.22075 0.22864 0.24993 0.25000 Eigenvalues --- 0.25000 0.26136 0.26631 0.29797 0.30892 Eigenvalues --- 0.31197 0.31552 0.33430 0.34060 0.34142 Eigenvalues --- 0.34210 0.34228 0.34365 0.34378 0.34388 Eigenvalues --- 0.34391 0.34395 0.34396 0.34451 0.34459 Eigenvalues --- 0.34537 0.34588 0.34715 0.34895 0.35285 Eigenvalues --- 0.36182 0.40051 0.54062 0.77868 0.93057 Eigenvalues --- 0.94112 1.028501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.89044 -0.89044 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.226 Iteration 1 RMS(Cart)= 0.10294360 RMS(Int)= 0.00660390 Iteration 2 RMS(Cart)= 0.00993599 RMS(Int)= 0.00006479 Iteration 3 RMS(Cart)= 0.00009975 RMS(Int)= 0.00005529 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005529 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93465 -0.01187 -0.00573 -0.00663 -0.01236 2.92229 R2 2.87308 0.00123 -0.00154 0.00488 0.00334 2.87642 R3 2.07022 -0.00104 -0.00041 -0.00053 -0.00094 2.06928 R4 2.07100 -0.00012 0.00002 -0.00017 -0.00016 2.07084 R5 2.93351 -0.00899 -0.00364 -0.00640 -0.01003 2.92348 R6 2.60037 0.02877 0.01110 0.00611 0.01721 2.61758 R7 2.07274 -0.00035 0.00055 -0.00146 -0.00091 2.07183 R8 2.81677 0.03607 0.01388 0.01626 0.03014 2.84690 R9 2.07254 0.00163 0.00110 -0.00002 0.00107 2.07361 R10 2.07235 0.00203 0.00124 0.00019 0.00144 2.07378 R11 2.36163 0.00413 0.00961 -0.00920 0.00041 2.36204 R12 2.36600 0.01254 0.01174 -0.00783 0.00391 2.36991 R13 2.44142 0.04705 0.01711 0.00329 0.02040 2.46182 R14 2.78633 0.02057 0.01176 0.00208 0.01384 2.80017 R15 2.31959 -0.00902 0.00100 -0.00528 -0.00428 2.31531 R16 2.06687 0.00171 0.00128 -0.00028 0.00100 2.06787 R17 2.07039 0.00206 0.00160 -0.00043 0.00116 2.07155 R18 2.06085 -0.00090 -0.00076 0.00031 -0.00045 2.06040 R19 2.84481 -0.00454 -0.00299 -0.00029 -0.00328 2.84152 R20 2.83761 -0.00156 -0.00213 0.00208 -0.00005 2.83756 R21 2.84008 -0.00309 -0.00282 0.00137 -0.00145 2.83863 R22 2.06596 -0.00067 -0.00024 -0.00038 -0.00062 2.06534 R23 2.06520 -0.00047 -0.00010 -0.00040 -0.00050 2.06470 R24 2.06754 -0.00114 -0.00043 -0.00061 -0.00105 2.06649 R25 2.06536 -0.00072 -0.00027 -0.00039 -0.00066 2.06470 R26 2.06629 -0.00043 -0.00008 -0.00038 -0.00046 2.06583 R27 2.06565 0.00050 0.00042 -0.00017 0.00025 2.06590 R28 2.06702 -0.00028 0.00001 -0.00038 -0.00036 2.06666 R29 2.06436 -0.00119 -0.00046 -0.00061 -0.00107 2.06329 R30 2.05593 -0.00034 0.00061 -0.00153 -0.00092 2.05501 A1 2.09140 -0.00937 -0.00726 -0.00283 -0.01013 2.08127 A2 1.84544 0.00518 0.00357 -0.00047 0.00281 1.84825 A3 1.89006 0.00849 0.00506 0.01362 0.01860 1.90866 A4 1.89091 -0.00219 -0.00044 -0.01527 -0.01576 1.87515 A5 1.90075 -0.00253 -0.00060 -0.00654 -0.00702 1.89373 A6 1.82743 0.00191 0.00076 0.01404 0.01459 1.84203 A7 1.95348 -0.01126 -0.00639 -0.00714 -0.01352 1.93996 A8 1.93039 0.00300 0.00106 -0.00080 0.00021 1.93060 A9 1.87194 0.00389 0.00184 0.01080 0.01272 1.88466 A10 1.91323 0.00393 0.00309 -0.00494 -0.00191 1.91132 A11 1.84802 0.00493 0.00269 0.01025 0.01299 1.86101 A12 1.94526 -0.00471 -0.00244 -0.00765 -0.01011 1.93515 A13 2.02789 -0.01070 -0.00661 -0.00443 -0.01103 2.01686 A14 1.89728 0.00128 0.00087 -0.00130 -0.00040 1.89688 A15 1.90736 0.00268 0.00147 0.00090 0.00238 1.90974 A16 1.87264 0.00539 0.00342 0.00313 0.00653 1.87917 A17 1.88920 0.00373 0.00233 0.00168 0.00399 1.89319 A18 1.86258 -0.00180 -0.00111 0.00039 -0.00076 1.86182 A19 2.02354 -0.01727 -0.01527 0.00553 -0.00974 2.01379 A20 2.08574 -0.01894 -0.01573 0.00372 -0.01201 2.07373 A21 2.17391 0.03621 0.03100 -0.00926 0.02174 2.19564 A22 2.25811 -0.04027 -0.01411 -0.03639 -0.05050 2.20762 A23 2.02402 -0.01869 -0.00849 -0.01266 -0.02126 2.00276 A24 2.15309 0.00482 0.00288 0.00136 0.00415 2.15724 A25 2.10557 0.01379 0.00557 0.01056 0.01602 2.12159 A26 1.92393 0.00035 0.00104 -0.00340 -0.00238 1.92155 A27 1.93915 0.00262 0.00215 0.00065 0.00281 1.94196 A28 1.94011 -0.00682 -0.00345 -0.00668 -0.01013 1.92998 A29 1.88312 -0.00232 -0.00196 -0.00108 -0.00305 1.88007 A30 1.89459 0.00254 0.00077 0.00345 0.00420 1.89879 A31 1.88114 0.00382 0.00147 0.00750 0.00898 1.89013 A32 1.90242 -0.00223 -0.00077 -0.00579 -0.00655 1.89587 A33 1.93404 -0.00056 -0.00046 -0.00251 -0.00296 1.93108 A34 1.96258 0.00034 -0.00027 0.00044 0.00018 1.96276 A35 1.88854 0.00209 0.00103 0.00436 0.00538 1.89392 A36 1.86624 0.00173 0.00108 0.00393 0.00501 1.87125 A37 1.90741 -0.00122 -0.00050 -0.00005 -0.00058 1.90683 A38 1.94332 -0.00630 -0.00320 -0.00706 -0.01035 1.93297 A39 1.94866 -0.00695 -0.00357 -0.00727 -0.01092 1.93773 A40 1.94941 -0.00729 -0.00379 -0.00673 -0.01060 1.93881 A41 1.87943 0.00664 0.00345 0.00572 0.00908 1.88851 A42 1.87396 0.00739 0.00386 0.00781 0.01159 1.88555 A43 1.86493 0.00803 0.00420 0.00909 0.01322 1.87815 A44 1.94169 -0.00614 -0.00305 -0.00747 -0.01062 1.93107 A45 1.94674 -0.00800 -0.00386 -0.00903 -0.01298 1.93376 A46 1.94517 -0.00687 -0.00385 -0.00517 -0.00909 1.93609 A47 1.88517 0.00706 0.00360 0.00590 0.00939 1.89455 A48 1.87820 0.00676 0.00354 0.00694 0.01041 1.88861 A49 1.86325 0.00863 0.00454 0.01034 0.01482 1.87807 A50 1.95495 -0.01073 -0.00527 -0.01102 -0.01640 1.93855 A51 1.94744 -0.00572 -0.00290 -0.00767 -0.01070 1.93674 A52 1.95478 -0.00677 -0.00360 -0.00563 -0.00931 1.94547 A53 1.88111 0.00830 0.00423 0.00720 0.01128 1.89239 A54 1.83243 0.01070 0.00554 0.01431 0.01979 1.85222 A55 1.88753 0.00613 0.00319 0.00493 0.00803 1.89557 D1 -3.13185 0.00045 0.00033 0.08973 0.09006 -3.04179 D2 1.01244 0.00115 0.00008 0.10169 0.10174 1.11418 D3 -1.11218 0.00265 0.00127 0.10467 0.10592 -1.00627 D4 -0.99252 -0.00462 -0.00226 0.06674 0.06440 -0.92811 D5 -3.13141 -0.00392 -0.00251 0.07869 0.07608 -3.05533 D6 1.02716 -0.00242 -0.00132 0.08168 0.08025 1.10741 D7 0.95825 0.00368 0.00227 0.08845 0.09085 1.04910 D8 -1.18064 0.00438 0.00202 0.10041 0.10253 -1.07811 D9 2.97792 0.00588 0.00321 0.10339 0.10670 3.08463 D10 3.00781 -0.00187 -0.00082 -0.08073 -0.08150 2.92631 D11 0.93136 -0.00271 -0.00133 -0.08095 -0.08225 0.84912 D12 -1.20910 -0.00096 -0.00014 -0.07936 -0.07946 -1.28856 D13 0.89083 -0.00014 0.00010 -0.06467 -0.06464 0.82620 D14 -1.18562 -0.00098 -0.00041 -0.06490 -0.06539 -1.25100 D15 2.95710 0.00077 0.00078 -0.06330 -0.06260 2.89451 D16 -1.08733 0.00005 -0.00026 -0.06993 -0.07015 -1.15748 D17 3.11940 -0.00080 -0.00076 -0.07016 -0.07090 3.04851 D18 0.97894 0.00095 0.00042 -0.06856 -0.06811 0.91083 D19 3.11438 0.00164 0.00112 0.00319 0.00430 3.11868 D20 1.00106 0.00098 0.00053 0.00316 0.00366 1.00472 D21 -1.02558 0.00095 0.00058 0.00292 0.00348 -1.02210 D22 -1.02017 0.00054 0.00033 -0.00627 -0.00593 -1.02610 D23 -3.13349 -0.00012 -0.00027 -0.00630 -0.00657 -3.14007 D24 1.12306 -0.00016 -0.00022 -0.00654 -0.00676 1.11630 D25 1.08020 -0.00009 0.00059 -0.01209 -0.01148 1.06872 D26 -1.03312 -0.00074 -0.00001 -0.01212 -0.01212 -1.04524 D27 -3.05976 -0.00078 0.00004 -0.01237 -0.01230 -3.07206 D28 -2.06324 0.00427 0.00280 0.06292 0.06571 -1.99753 D29 2.05773 0.01377 0.00802 0.07594 0.08396 2.14169 D30 0.01761 0.00807 0.00423 0.07099 0.07522 0.09283 D31 3.11710 0.00021 -0.00004 0.00301 0.00298 3.12008 D32 -0.02696 0.00046 0.00038 -0.00158 -0.00118 -0.02814 D33 -1.03968 -0.00116 -0.00066 0.00076 0.00007 -1.03961 D34 2.09944 -0.00091 -0.00023 -0.00383 -0.00410 2.09534 D35 0.96440 0.00134 0.00086 0.00364 0.00453 0.96894 D36 -2.17966 0.00159 0.00129 -0.00095 0.00037 -2.17929 D37 3.11640 0.01634 0.00797 0.09226 0.10030 -3.06648 D38 0.00889 0.01883 0.00942 0.11683 0.12618 0.13507 D39 1.15340 0.00144 0.00087 0.01337 0.01425 1.16765 D40 -0.93326 0.00242 0.00127 0.01652 0.01781 -0.91545 D41 -3.02813 0.00040 0.00026 0.01108 0.01138 -3.01676 D42 -2.02128 -0.00114 -0.00058 -0.01066 -0.01127 -2.03255 D43 2.17525 -0.00016 -0.00017 -0.00751 -0.00771 2.16753 D44 0.08037 -0.00217 -0.00118 -0.01296 -0.01414 0.06623 D45 1.06112 0.00010 -0.00001 0.00482 0.00482 1.06594 D46 -1.04020 0.00073 0.00031 0.00738 0.00768 -1.03252 D47 -3.12720 0.00022 0.00005 0.00534 0.00540 -3.12180 D48 -3.11743 -0.00064 -0.00040 0.00099 0.00058 -3.11685 D49 1.06443 -0.00000 -0.00008 0.00355 0.00344 1.06788 D50 -1.02258 -0.00051 -0.00034 0.00151 0.00117 -1.02141 D51 -1.06466 -0.00007 0.00011 0.00527 0.00539 -1.05926 D52 3.11721 0.00056 0.00043 0.00782 0.00826 3.12547 D53 1.03020 0.00006 0.00017 0.00579 0.00598 1.03618 D54 1.01125 -0.00021 0.00015 -0.00945 -0.00932 1.00193 D55 3.11746 -0.00093 -0.00009 -0.01327 -0.01335 3.10411 D56 -1.08502 0.00003 0.00041 -0.00969 -0.00929 -1.09430 D57 -1.07355 0.00155 0.00072 -0.00360 -0.00289 -1.07644 D58 1.03266 0.00082 0.00048 -0.00742 -0.00692 1.02573 D59 3.11336 0.00178 0.00098 -0.00384 -0.00286 3.11051 D60 -3.09975 -0.00101 -0.00086 -0.01064 -0.01152 -3.11126 D61 -0.99354 -0.00173 -0.00110 -0.01446 -0.01555 -1.00909 D62 1.08717 -0.00077 -0.00060 -0.01088 -0.01148 1.07569 D63 -2.89949 0.00082 0.00012 -0.00097 -0.00088 -2.90037 D64 -0.78877 -0.00009 -0.00031 -0.00489 -0.00518 -0.79394 D65 1.33012 -0.00107 -0.00089 -0.00800 -0.00889 1.32123 D66 -0.81206 -0.00060 -0.00028 -0.00529 -0.00559 -0.81765 D67 1.29867 -0.00150 -0.00071 -0.00920 -0.00989 1.28878 D68 -2.86563 -0.00249 -0.00129 -0.01232 -0.01360 -2.87923 D69 1.22830 0.00219 0.00126 0.00198 0.00322 1.23151 D70 -2.94416 0.00128 0.00084 -0.00193 -0.00108 -2.94524 D71 -0.82528 0.00030 0.00025 -0.00505 -0.00479 -0.83007 Item Value Threshold Converged? Maximum Force 0.047052 0.002500 NO RMS Force 0.008862 0.001667 NO Maximum Displacement 0.513146 0.010000 NO RMS Displacement 0.107206 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546409 0.000000 3 C 2.551706 1.547038 0.000000 4 C 3.928910 2.583385 1.506516 0.000000 5 O 4.885202 3.703675 2.333724 1.249937 0.000000 6 O 4.323600 2.794440 2.379845 1.254104 2.229140 7 O 2.412143 1.385162 2.396534 2.964179 4.115427 8 C 3.429305 2.400390 3.469544 3.646839 4.841205 9 C 4.589885 3.685733 4.542822 4.543746 5.599121 10 O 3.802341 2.809682 3.986310 4.085956 5.317383 11 N 1.522135 2.647341 3.971375 5.218105 6.278029 12 C 2.457617 3.900450 4.975702 6.362590 7.300856 13 C 2.486596 3.028124 4.432000 5.436841 6.571608 14 C 2.513997 3.291731 4.679590 5.783803 6.887378 15 H 1.095017 2.125576 2.674203 4.096164 4.903516 16 H 1.095840 2.171564 2.784650 4.207946 5.021479 17 H 2.154133 1.096366 2.136837 2.807175 3.969409 18 H 2.754461 2.164483 1.097307 2.115925 2.610459 19 H 2.773909 2.174065 1.097399 2.126385 2.596109 20 H 5.078031 3.997999 4.493365 4.220021 5.118383 21 H 4.552988 3.972944 4.886853 5.138966 6.157685 22 H 5.405411 4.511737 5.456454 5.354083 6.425672 23 H 2.710965 4.230981 5.129400 6.579836 7.426555 24 H 2.699119 4.100489 4.980379 6.378229 7.231125 25 H 3.426985 4.762438 5.960783 7.292095 8.286731 26 H 2.716244 3.247618 4.411181 5.418825 6.463193 27 H 3.445251 4.071728 5.510500 6.493373 7.646706 28 H 2.763332 2.717386 4.176173 4.927855 6.129600 29 H 3.455808 4.325742 5.739363 6.846180 7.963010 30 H 2.670124 3.504292 4.668295 5.820253 6.823588 31 H 2.908266 3.156605 4.614638 5.481152 6.651580 6 7 8 9 10 6 O 0.000000 7 O 2.817074 0.000000 8 C 3.030600 1.302738 0.000000 9 C 3.881037 2.347155 1.481788 0.000000 10 O 3.289564 2.228196 1.225207 2.365832 0.000000 11 N 5.359229 3.105242 3.694587 4.776975 3.819572 12 C 6.674005 4.502014 5.184375 6.199706 5.307880 13 C 5.336859 3.560088 3.755207 5.003461 3.384783 14 C 5.769426 3.085893 3.416949 4.087668 3.747806 15 H 4.656099 3.310323 4.322171 5.575482 4.541488 16 H 4.758155 2.688691 3.852388 4.752664 4.491295 17 H 2.733066 2.050126 2.552426 4.007494 2.452452 18 H 3.069949 3.327854 4.364419 5.552748 4.687824 19 H 3.105399 2.688448 3.904804 4.727428 4.662215 20 H 3.563376 2.697601 2.123067 1.094268 3.057293 21 H 4.683673 2.617201 2.139091 1.096217 3.112194 22 H 4.514703 3.263163 2.126102 1.090317 2.507319 23 H 7.017169 4.728076 5.554784 6.416836 5.893381 24 H 6.783943 4.979741 5.729534 6.889016 5.752231 25 H 7.487566 5.224397 5.711019 6.648675 5.712968 26 H 5.426670 4.115575 4.434761 5.800584 3.988372 27 H 6.315241 4.429056 4.440852 5.537313 3.973729 28 H 4.608948 3.020440 2.925092 4.216671 2.353113 29 H 6.781788 4.129881 4.287717 4.842574 4.458449 30 H 5.948045 3.174975 3.730158 4.168793 4.353943 31 H 5.250869 2.604431 2.564472 3.148968 2.867026 11 12 13 14 15 11 N 0.000000 12 C 1.503670 0.000000 13 C 1.501573 2.439182 0.000000 14 C 1.502139 2.419584 2.449215 0.000000 15 H 2.124839 2.556467 2.793861 3.421587 0.000000 16 H 2.139261 2.728358 3.423263 2.685126 1.744395 17 H 2.877302 4.149708 2.680783 3.694212 2.447093 18 H 4.174789 4.947980 4.536946 5.164704 2.417514 19 H 4.248537 5.112409 5.020748 4.782674 2.987489 20 H 5.531454 6.942518 5.830176 4.956457 6.002483 21 H 4.619125 5.916370 5.102958 3.663358 5.615751 22 H 5.384539 6.814590 5.380497 4.625139 6.374447 23 H 2.149433 1.092932 3.404040 2.668710 2.872274 24 H 2.152578 1.092593 2.701136 3.391427 2.330262 25 H 2.154062 1.093539 2.680770 2.662947 3.585971 26 H 2.145974 2.698980 1.092594 3.410176 2.584269 27 H 2.148350 2.677671 1.093189 2.683278 3.759151 28 H 2.150037 3.406012 1.093226 2.716146 3.242286 29 H 2.152594 2.564483 2.793262 1.093628 4.227760 30 H 2.149957 2.784413 3.403897 1.091846 3.618588 31 H 2.152823 3.375574 2.614332 1.087465 3.902944 16 17 18 19 20 16 H 0.000000 17 H 3.059950 0.000000 18 H 3.093904 2.445935 0.000000 19 H 2.556000 3.049180 1.760514 0.000000 20 H 5.141997 4.395984 5.560507 4.585864 0.000000 21 H 4.516555 4.486265 5.895163 4.873250 1.768991 22 H 5.676051 4.632996 6.421850 5.745222 1.776206 23 H 2.524449 4.719222 5.150690 5.030026 7.083919 24 H 3.106281 4.211134 4.713082 5.205138 7.569145 25 H 3.729238 4.896940 5.964176 6.139437 7.497018 26 H 3.736796 2.718475 4.256517 5.101532 6.529177 27 H 4.263704 3.724946 5.625214 6.060446 6.468887 28 H 3.726279 2.185653 4.448540 4.873623 5.039079 29 H 3.632193 4.604693 6.160832 5.856221 5.792896 30 H 2.379467 4.176469 5.224374 4.517338 4.899587 31 H 3.211339 3.451521 5.249038 4.824298 4.107264 21 22 23 24 25 21 H 0.000000 22 H 1.772264 0.000000 23 H 5.989042 7.128738 0.000000 24 H 6.724603 7.522308 1.770407 0.000000 25 H 6.319195 7.131781 1.769273 1.764236 0.000000 26 H 5.996784 6.212600 3.710451 2.499450 3.044465 27 H 5.553949 5.762427 3.683181 3.041987 2.452790 28 H 4.497194 4.502185 4.263478 3.716802 3.686785 29 H 4.351324 5.211807 2.857011 3.599341 2.338361 30 H 3.540406 4.857733 2.587918 3.774004 3.179899 31 H 2.828260 3.580222 3.722002 4.247690 3.592112 26 27 28 29 30 26 H 0.000000 27 H 1.774482 0.000000 28 H 1.770711 1.764409 0.000000 29 H 3.770113 2.581597 3.208172 0.000000 30 H 4.258629 3.731241 3.661678 1.772847 0.000000 31 H 3.652993 2.876663 2.426380 1.743325 1.769872 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044549 -1.218691 -0.384590 2 6 0 -0.301661 -0.589238 0.043066 3 6 0 -1.489543 -1.511116 -0.320807 4 6 0 -2.850922 -1.006053 0.080628 5 8 0 -3.810283 -1.741958 -0.236253 6 8 0 -2.934218 0.083904 0.695307 7 8 0 -0.474623 0.646971 -0.557390 8 6 0 -0.523031 1.800921 0.045255 9 6 0 -0.817691 2.951572 -0.840676 10 8 0 -0.282777 1.954147 1.236863 11 7 0 2.344661 -0.528128 0.002354 12 6 0 3.485589 -1.472920 -0.255861 13 6 0 2.341198 -0.172170 1.461122 14 6 0 2.600352 0.709920 -0.808991 15 1 0 1.060997 -2.220506 0.057176 16 1 0 1.043734 -1.376016 -1.469078 17 1 0 -0.299936 -0.496149 1.135471 18 1 0 -1.339718 -2.484803 0.162483 19 1 0 -1.491586 -1.693675 -1.402913 20 1 0 -1.838059 2.875760 -1.228653 21 1 0 -0.135654 2.977797 -1.698481 22 1 0 -0.718113 3.890471 -0.295383 23 1 0 3.537487 -1.737041 -1.315128 24 1 0 3.369846 -2.394005 0.320304 25 1 0 4.440964 -1.022940 0.028047 26 1 0 2.187371 -1.063077 2.074622 27 1 0 3.288895 0.289759 1.750179 28 1 0 1.543497 0.540315 1.687355 29 1 0 3.633339 1.049732 -0.692860 30 1 0 2.414175 0.527558 -1.869279 31 1 0 1.972311 1.535850 -0.483440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9510167 0.4603845 0.3586649 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1004.8706672529 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.753673640 A.U. after 14 cycles Convg = 0.4180D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033748723 RMS 0.006964336 Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.85D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00221 0.00230 0.00230 0.00232 0.00273 Eigenvalues --- 0.00281 0.01374 0.01375 0.01513 0.02101 Eigenvalues --- 0.02531 0.02848 0.03311 0.03965 0.04254 Eigenvalues --- 0.04428 0.04602 0.04840 0.04880 0.05206 Eigenvalues --- 0.05351 0.05427 0.05438 0.05445 0.05473 Eigenvalues --- 0.05495 0.05514 0.07242 0.07672 0.07784 Eigenvalues --- 0.09369 0.10060 0.12983 0.13215 0.13752 Eigenvalues --- 0.14307 0.14879 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16198 0.16786 0.19497 Eigenvalues --- 0.21059 0.22093 0.23859 0.24982 0.25000 Eigenvalues --- 0.26120 0.26183 0.26740 0.29505 0.30800 Eigenvalues --- 0.31170 0.31496 0.33211 0.34060 0.34143 Eigenvalues --- 0.34208 0.34234 0.34366 0.34375 0.34388 Eigenvalues --- 0.34395 0.34395 0.34401 0.34450 0.34466 Eigenvalues --- 0.34542 0.34585 0.34726 0.34958 0.35273 Eigenvalues --- 0.36674 0.40845 0.53497 0.79588 0.93665 Eigenvalues --- 0.94352 1.028301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 2.74918 -1.03541 -0.71377 Cosine: 0.942 > 0.840 Length: 0.846 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.16038439 RMS(Int)= 0.01028321 Iteration 2 RMS(Cart)= 0.01728395 RMS(Int)= 0.00018937 Iteration 3 RMS(Cart)= 0.00029294 RMS(Int)= 0.00016102 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016102 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92229 -0.01001 -0.01381 -0.00875 -0.02256 2.89973 R2 2.87642 0.00376 0.00012 0.01251 0.01264 2.88906 R3 2.06928 -0.00084 -0.00102 -0.00058 -0.00160 2.06769 R4 2.07084 -0.00054 -0.00007 -0.00125 -0.00132 2.06952 R5 2.92348 -0.00879 -0.01003 -0.01169 -0.02172 2.90176 R6 2.61758 0.02443 0.02289 0.00871 0.03160 2.64918 R7 2.07183 -0.00119 0.00011 -0.00366 -0.00354 2.06829 R8 2.84690 0.02803 0.03358 0.01541 0.04899 2.89590 R9 2.07361 0.00103 0.00190 -0.00061 0.00129 2.07490 R10 2.07378 0.00126 0.00228 -0.00060 0.00169 2.07547 R11 2.36204 0.00047 0.01147 -0.01157 -0.00009 2.36194 R12 2.36991 0.01015 0.01598 -0.00752 0.00846 2.37837 R13 2.46182 0.03375 0.03176 0.00001 0.03176 2.49358 R14 2.80017 0.01419 0.02173 -0.00207 0.01966 2.81983 R15 2.31531 -0.00337 -0.00130 -0.00191 -0.00321 2.31209 R16 2.06787 0.00103 0.00207 -0.00101 0.00106 2.06893 R17 2.07155 0.00086 0.00254 -0.00222 0.00031 2.07186 R18 2.06040 -0.00036 -0.00115 0.00113 -0.00002 2.06038 R19 2.84152 -0.00269 -0.00539 0.00203 -0.00336 2.83816 R20 2.83756 0.00029 -0.00251 0.00599 0.00347 2.84103 R21 2.83863 -0.00176 -0.00413 0.00307 -0.00105 2.83758 R22 2.06534 -0.00047 -0.00064 -0.00024 -0.00088 2.06446 R23 2.06470 -0.00061 -0.00040 -0.00098 -0.00138 2.06332 R24 2.06649 -0.00097 -0.00111 -0.00077 -0.00188 2.06461 R25 2.06470 -0.00046 -0.00069 -0.00012 -0.00082 2.06389 R26 2.06583 -0.00031 -0.00036 -0.00032 -0.00068 2.06515 R27 2.06590 0.00062 0.00064 0.00039 0.00102 2.06692 R28 2.06666 -0.00057 -0.00019 -0.00121 -0.00140 2.06526 R29 2.06329 -0.00072 -0.00116 -0.00009 -0.00125 2.06204 R30 2.05501 0.00057 0.00018 0.00047 0.00065 2.05566 A1 2.08127 -0.00811 -0.01432 -0.00651 -0.02093 2.06034 A2 1.84825 0.00489 0.00580 0.01573 0.02092 1.86917 A3 1.90866 0.00576 0.01662 -0.00363 0.01235 1.92101 A4 1.87515 -0.00133 -0.00959 -0.00200 -0.01142 1.86373 A5 1.89373 -0.00147 -0.00474 -0.01478 -0.01935 1.87437 A6 1.84203 0.00126 0.00929 0.01516 0.02382 1.86585 A7 1.93996 -0.00387 -0.01526 0.01474 -0.00060 1.93936 A8 1.93060 0.00213 0.00135 0.00124 0.00250 1.93310 A9 1.88466 0.00237 0.00948 0.01627 0.02576 1.91042 A10 1.91132 -0.00060 0.00252 -0.02337 -0.02096 1.89036 A11 1.86101 0.00257 0.01063 0.00073 0.01117 1.87218 A12 1.93515 -0.00263 -0.00867 -0.00907 -0.01780 1.91735 A13 2.01686 -0.01423 -0.01408 -0.02860 -0.04267 1.97419 A14 1.89688 0.00275 0.00078 0.00499 0.00578 1.90266 A15 1.90974 0.00399 0.00309 0.00908 0.01218 1.92192 A16 1.87917 0.00570 0.00776 0.00486 0.01246 1.89163 A17 1.89319 0.00463 0.00503 0.00612 0.01111 1.90430 A18 1.86182 -0.00208 -0.00174 0.00594 0.00397 1.86579 A19 2.01379 -0.01238 -0.02347 0.00920 -0.01427 1.99952 A20 2.07373 -0.01758 -0.02531 -0.00546 -0.03077 2.04296 A21 2.19564 0.02996 0.04877 -0.00373 0.04504 2.24068 A22 2.20762 -0.03302 -0.04558 -0.04058 -0.08616 2.12146 A23 2.00276 -0.01292 -0.02218 -0.00610 -0.02836 1.97440 A24 2.15724 0.00144 0.00576 -0.00569 -0.00001 2.15723 A25 2.12159 0.01144 0.01574 0.01308 0.02874 2.15033 A26 1.92155 -0.00101 -0.00016 -0.01026 -0.01049 1.91106 A27 1.94196 0.00071 0.00413 -0.00667 -0.00255 1.93942 A28 1.92998 -0.00437 -0.00987 -0.00089 -0.01079 1.91920 A29 1.88007 -0.00075 -0.00405 0.00309 -0.00100 1.87907 A30 1.89879 0.00230 0.00331 0.00578 0.00901 1.90780 A31 1.89013 0.00332 0.00689 0.00963 0.01655 1.90667 A32 1.89587 -0.00165 -0.00467 -0.00279 -0.00744 1.88843 A33 1.93108 0.00092 -0.00224 0.00700 0.00474 1.93583 A34 1.96276 -0.00104 -0.00021 -0.01014 -0.01032 1.95243 A35 1.89392 0.00085 0.00430 0.00280 0.00709 1.90101 A36 1.87125 0.00230 0.00415 0.00752 0.01164 1.88288 A37 1.90683 -0.00126 -0.00092 -0.00395 -0.00495 1.90187 A38 1.93297 -0.00475 -0.00970 -0.00557 -0.01552 1.91745 A39 1.93773 -0.00540 -0.01046 -0.00676 -0.01747 1.92026 A40 1.93881 -0.00558 -0.01054 -0.00595 -0.01670 1.92211 A41 1.88851 0.00499 0.00927 0.00508 0.01407 1.90258 A42 1.88555 0.00553 0.01118 0.00666 0.01763 1.90318 A43 1.87815 0.00604 0.01253 0.00750 0.01981 1.89796 A44 1.93107 -0.00485 -0.00969 -0.00712 -0.01713 1.91394 A45 1.93376 -0.00667 -0.01199 -0.01174 -0.02407 1.90969 A46 1.93609 -0.00548 -0.00973 -0.00462 -0.01456 1.92152 A47 1.89455 0.00541 0.00961 0.00396 0.01312 1.90767 A48 1.88861 0.00552 0.01013 0.01015 0.02010 1.90871 A49 1.87807 0.00686 0.01384 0.01050 0.02412 1.90218 A50 1.93855 -0.00762 -0.01561 -0.00676 -0.02270 1.91585 A51 1.93674 -0.00448 -0.00955 -0.00652 -0.01644 1.92030 A52 1.94547 -0.00633 -0.00957 -0.01120 -0.02105 1.92442 A53 1.89239 0.00603 0.01144 0.00595 0.01698 1.90937 A54 1.85222 0.00822 0.01787 0.01211 0.02974 1.88196 A55 1.89557 0.00528 0.00835 0.00791 0.01594 1.91151 D1 -3.04179 -0.00102 0.05226 0.01801 0.07022 -2.97157 D2 1.11418 0.00092 0.05868 0.03680 0.09548 1.20966 D3 -1.00627 0.00134 0.06248 0.03680 0.09926 -0.90700 D4 -0.92811 -0.00419 0.03445 0.02399 0.05809 -0.87002 D5 -3.05533 -0.00224 0.04087 0.04277 0.08335 -2.97198 D6 1.10741 -0.00183 0.04467 0.04277 0.08713 1.19454 D7 1.04910 0.00240 0.05499 0.04778 0.10308 1.15219 D8 -1.07811 0.00434 0.06141 0.06657 0.12834 -0.94977 D9 3.08463 0.00476 0.06521 0.06657 0.13212 -3.06644 D10 2.92631 -0.00015 -0.04790 0.16576 0.11781 3.04412 D11 0.84912 -0.00072 -0.04892 0.15991 0.11094 0.96005 D12 -1.28856 0.00099 -0.04593 0.16711 0.12119 -1.16737 D13 0.82620 0.00002 -0.03711 0.15087 0.11357 0.93976 D14 -1.25100 -0.00055 -0.03814 0.14501 0.10669 -1.14431 D15 2.89451 0.00116 -0.03514 0.15221 0.11694 3.01145 D16 -1.15748 -0.00007 -0.04070 0.14148 0.10096 -1.05652 D17 3.04851 -0.00063 -0.04172 0.13563 0.09408 -3.14059 D18 0.91083 0.00107 -0.03873 0.14283 0.10433 1.01517 D19 3.11868 0.00128 0.00379 -0.01485 -0.01104 3.10764 D20 1.00472 0.00148 0.00273 -0.00543 -0.00276 1.00196 D21 -1.02210 0.00023 0.00268 -0.02030 -0.01768 -1.03978 D22 -1.02610 0.00097 -0.00303 -0.01945 -0.02240 -1.04850 D23 -3.14007 0.00118 -0.00410 -0.01003 -0.01412 3.12900 D24 1.11630 -0.00007 -0.00415 -0.02490 -0.02904 1.08726 D25 1.06872 -0.00100 -0.00592 -0.04271 -0.04860 1.02012 D26 -1.04524 -0.00080 -0.00699 -0.03330 -0.04032 -1.08556 D27 -3.07206 -0.00205 -0.00704 -0.04817 -0.05523 -3.12729 D28 -1.99753 0.00348 0.04112 0.02524 0.06642 -1.93111 D29 2.14169 0.00734 0.05773 0.02168 0.07951 2.22120 D30 0.09283 0.00613 0.04828 0.04053 0.08863 0.18146 D31 3.12008 0.00014 0.00167 -0.00176 -0.00005 3.12003 D32 -0.02814 0.00044 -0.00023 0.00043 0.00024 -0.02791 D33 -1.03961 -0.00150 -0.00073 -0.01075 -0.01160 -1.05121 D34 2.09534 -0.00120 -0.00263 -0.00856 -0.01131 2.08403 D35 0.96894 0.00137 0.00362 0.00183 0.00553 0.97447 D36 -2.17929 0.00168 0.00172 0.00402 0.00582 -2.17347 D37 -3.06648 0.01398 0.06709 0.12616 0.19328 -2.87320 D38 0.13507 0.01451 0.08369 0.10140 0.18505 0.32012 D39 1.16765 0.00038 0.00922 -0.01115 -0.00194 1.16571 D40 -0.91545 0.00152 0.01174 -0.00406 0.00766 -0.90780 D41 -3.01676 -0.00021 0.00686 -0.01118 -0.00426 -3.02102 D42 -2.03255 -0.00049 -0.00716 0.01236 0.00517 -2.02738 D43 2.16753 0.00065 -0.00464 0.01945 0.01477 2.18230 D44 0.06623 -0.00108 -0.00953 0.01234 0.00285 0.06908 D45 1.06594 -0.00071 0.00276 -0.02433 -0.02154 1.04440 D46 -1.03252 -0.00026 0.00479 -0.02255 -0.01778 -1.05029 D47 -3.12180 -0.00059 0.00317 -0.02357 -0.02040 3.14098 D48 -3.11685 -0.00007 -0.00013 -0.01588 -0.01604 -3.13290 D49 1.06788 0.00038 0.00189 -0.01409 -0.01228 1.05560 D50 -1.02141 0.00005 0.00028 -0.01512 -0.01490 -1.03631 D51 -1.05926 0.00014 0.00323 -0.01497 -0.01167 -1.07094 D52 3.12547 0.00059 0.00525 -0.01319 -0.00790 3.11756 D53 1.03618 0.00026 0.00364 -0.01422 -0.01053 1.02565 D54 1.00193 0.00041 -0.00519 -0.02055 -0.02580 0.97613 D55 3.10411 -0.00039 -0.00780 -0.02804 -0.03576 3.06835 D56 -1.09430 0.00028 -0.00487 -0.02556 -0.03041 -1.12471 D57 -1.07644 0.00137 -0.00082 -0.02301 -0.02393 -1.10038 D58 1.02573 0.00056 -0.00343 -0.03050 -0.03389 0.99184 D59 3.11051 0.00123 -0.00050 -0.02803 -0.02854 3.08196 D60 -3.11126 -0.00116 -0.00764 -0.03138 -0.03908 3.13285 D61 -1.00909 -0.00197 -0.01025 -0.03887 -0.04904 -1.05812 D62 1.07569 -0.00129 -0.00732 -0.03639 -0.04368 1.03200 D63 -2.90037 0.00062 -0.00037 -0.04041 -0.04078 -2.94115 D64 -0.79394 0.00009 -0.00334 -0.04184 -0.04512 -0.83906 D65 1.32123 -0.00063 -0.00616 -0.04395 -0.05006 1.27117 D66 -0.81765 -0.00054 -0.00355 -0.04493 -0.04853 -0.86618 D67 1.28878 -0.00107 -0.00652 -0.04636 -0.05287 1.23591 D68 -2.87923 -0.00179 -0.00934 -0.04848 -0.05781 -2.93704 D69 1.23151 0.00108 0.00333 -0.03954 -0.03629 1.19523 D70 -2.94524 0.00054 0.00036 -0.04098 -0.04062 -2.98586 D71 -0.83007 -0.00017 -0.00246 -0.04309 -0.04556 -0.87563 Item Value Threshold Converged? Maximum Force 0.033749 0.002500 NO RMS Force 0.006964 0.001667 NO Maximum Displacement 0.707569 0.010000 NO RMS Displacement 0.164626 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534469 0.000000 3 C 2.531852 1.535544 0.000000 4 C 3.912015 2.560018 1.532443 0.000000 5 O 4.875407 3.680345 2.345867 1.249887 0.000000 6 O 4.247164 2.723498 2.384704 1.258579 2.258247 7 O 2.417585 1.401883 2.382375 2.920579 4.064810 8 C 3.377946 2.375363 3.464697 3.617949 4.814491 9 C 4.641872 3.665619 4.471828 4.347762 5.389059 10 O 3.619384 2.758321 4.021557 4.185663 5.425452 11 N 1.528823 2.626429 3.944477 5.174385 6.245769 12 C 2.455041 3.887285 4.961716 6.348829 7.302900 13 C 2.497704 3.064723 4.403981 5.399440 6.519030 14 C 2.510384 3.191895 4.620277 5.665750 6.802891 15 H 1.094172 2.130476 2.649254 4.092431 4.899420 16 H 1.095142 2.169576 2.824987 4.250828 5.087981 17 H 2.161361 1.094491 2.133913 2.756566 3.925629 18 H 2.740289 2.159188 1.097990 2.148300 2.636950 19 H 2.774742 2.173539 1.098292 2.157905 2.619125 20 H 5.098984 3.914117 4.355153 3.904890 4.793352 21 H 4.708010 3.999384 4.801077 4.895830 5.874426 22 H 5.423513 4.486056 5.401120 5.196333 6.254673 23 H 2.681523 4.165711 5.091871 6.536925 7.415215 24 H 2.686528 4.113703 4.971814 6.393396 7.250878 25 H 3.418909 4.737908 5.935501 7.257731 8.269370 26 H 2.700297 3.300889 4.368395 5.397880 6.408436 27 H 3.443494 4.098124 5.481128 6.454526 7.593910 28 H 2.776550 2.759046 4.146877 4.873138 6.056165 29 H 3.447838 4.226901 5.675529 6.718285 7.869689 30 H 2.663934 3.395034 4.630267 5.724723 6.776109 31 H 2.861977 2.992704 4.482700 5.270127 6.470430 6 7 8 9 10 6 O 0.000000 7 O 2.733639 0.000000 8 C 2.951706 1.319545 0.000000 9 C 3.598989 2.348278 1.492189 0.000000 10 O 3.393209 2.241663 1.223507 2.392330 0.000000 11 N 5.237602 3.138905 3.628406 4.898172 3.511086 12 C 6.584227 4.483938 5.084333 6.273495 4.996582 13 C 5.260289 3.731448 3.862832 5.265119 3.275285 14 C 5.525656 3.014183 3.181655 4.138063 3.183520 15 H 4.610295 3.324341 4.292535 5.613373 4.414657 16 H 4.722486 2.646001 3.766378 4.784241 4.272384 17 H 2.612695 2.050729 2.473617 3.903210 2.379294 18 H 3.081706 3.325351 4.352493 5.484260 4.703516 19 H 3.118547 2.664322 3.910249 4.693179 4.682162 20 H 3.133492 2.682361 2.125025 1.094830 3.071418 21 H 4.365882 2.603296 2.146552 1.096383 3.136220 22 H 4.282162 3.266345 2.127499 1.090305 2.535438 23 H 6.880256 4.606287 5.352547 6.383780 5.493988 24 H 6.748711 4.989978 5.683554 6.975655 5.545144 25 H 7.369806 5.207245 5.597446 6.737422 5.353669 26 H 5.407742 4.286462 4.582100 6.047463 4.020469 27 H 6.234248 4.593101 4.545481 5.841376 3.831953 28 H 4.517005 3.252929 3.110818 4.527126 2.329322 29 H 6.520803 4.065403 4.051129 4.905814 3.856241 30 H 5.713912 3.019247 3.424575 4.126063 3.781798 31 H 4.910790 2.526702 2.295332 3.239513 2.202608 11 12 13 14 15 11 N 0.000000 12 C 1.501892 0.000000 13 C 1.503411 2.445442 0.000000 14 C 1.501581 2.428030 2.445942 0.000000 15 H 2.121458 2.592937 2.742952 3.422525 0.000000 16 H 2.130171 2.658527 3.424257 2.707791 1.758820 17 H 2.832581 4.172293 2.688763 3.504590 2.509430 18 H 4.137281 4.956020 4.446165 5.107775 2.396822 19 H 4.264588 5.107138 5.031464 4.810705 2.962140 20 H 5.617136 7.002080 5.978284 5.034814 5.980992 21 H 4.929432 6.158685 5.566240 3.976969 5.749174 22 H 5.446886 6.834167 5.613281 4.570048 6.391815 23 H 2.136367 1.092466 3.401892 2.671784 2.918512 24 H 2.137943 1.091863 2.687397 3.389153 2.353620 25 H 2.139785 1.092543 2.680190 2.654191 3.609794 26 H 2.134935 2.703914 1.092163 3.399989 2.493762 27 H 2.132349 2.649203 1.092830 2.681075 3.702922 28 H 2.141617 3.403825 1.093766 2.679350 3.184947 29 H 2.135253 2.576126 2.752416 1.092887 4.225460 30 H 2.137190 2.754916 3.397151 1.091186 3.638324 31 H 2.137611 3.378442 2.608986 1.087809 3.839141 16 17 18 19 20 16 H 0.000000 17 H 3.068397 0.000000 18 H 3.159237 2.465388 0.000000 19 H 2.623365 3.053016 1.764377 0.000000 20 H 5.210342 4.173917 5.402633 4.539170 0.000000 21 H 4.614553 4.466213 5.841168 4.792682 1.768931 22 H 5.662201 4.526444 6.363035 5.720651 1.782365 23 H 2.416810 4.694718 5.169096 4.999920 7.080525 24 H 3.017903 4.302686 4.724646 5.176217 7.612454 25 H 3.661347 4.892294 5.954626 6.132620 7.570640 26 H 3.695627 2.828490 4.140547 5.063243 6.640297 27 H 4.242696 3.720871 5.533775 6.070612 6.664753 28 H 3.752244 2.132602 4.336741 4.900979 5.204464 29 H 3.645858 4.410930 6.096052 5.883368 5.885278 30 H 2.404883 3.996448 5.212402 4.568802 4.960095 31 H 3.217469 3.144604 5.099717 4.802444 4.190313 21 22 23 24 25 21 H 0.000000 22 H 1.782923 0.000000 23 H 6.096051 7.033715 0.000000 24 H 6.954758 7.575713 1.778405 0.000000 25 H 6.610586 7.158038 1.779337 1.775532 0.000000 26 H 6.406073 6.459813 3.702188 2.484232 3.060991 27 H 6.090528 6.039664 3.656356 2.992895 2.415693 28 H 5.000685 4.790150 4.246812 3.705441 3.671253 29 H 4.710330 5.158572 2.891076 3.597334 2.329809 30 H 3.704229 4.702402 2.545846 3.743788 3.129586 31 H 3.251162 3.561800 3.711024 4.230630 3.598147 26 27 28 29 30 26 H 0.000000 27 H 1.782170 0.000000 28 H 1.783589 1.779998 0.000000 29 H 3.737342 2.532439 3.127876 0.000000 30 H 4.237675 3.713704 3.638992 1.782490 0.000000 31 H 3.629808 2.912884 2.376793 1.762301 1.779692 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048455 -1.192904 -0.452573 2 6 0 -0.292495 -0.596025 -0.005152 3 6 0 -1.456281 -1.542592 -0.333037 4 6 0 -2.814515 -1.011590 0.137725 5 8 0 -3.784721 -1.750103 -0.137080 6 8 0 -2.818498 0.089062 0.748112 7 8 0 -0.528466 0.629628 -0.643407 8 6 0 -0.503732 1.769789 0.020386 9 6 0 -1.125133 2.899136 -0.731320 10 8 0 0.024702 1.904271 1.115668 11 7 0 2.331942 -0.493768 -0.004055 12 6 0 3.499650 -1.329950 -0.443301 13 6 0 2.370343 -0.350463 1.492018 14 6 0 2.476538 0.864209 -0.628343 15 1 0 1.092096 -2.214221 -0.062419 16 1 0 1.080804 -1.267545 -1.544689 17 1 0 -0.284644 -0.454560 1.080129 18 1 0 -1.276605 -2.511538 0.151155 19 1 0 -1.498373 -1.729015 -1.414572 20 1 0 -2.199542 2.718664 -0.839610 21 1 0 -0.699204 2.985494 -1.737890 22 1 0 -0.969111 3.834705 -0.193609 23 1 0 3.491647 -1.436677 -1.530512 24 1 0 3.442131 -2.320796 0.011761 25 1 0 4.436322 -0.857389 -0.138372 26 1 0 2.257039 -1.331627 1.958171 27 1 0 3.327900 0.083095 1.790997 28 1 0 1.562277 0.305879 1.827530 29 1 0 3.485411 1.246118 -0.453065 30 1 0 2.293658 0.803104 -1.702358 31 1 0 1.773477 1.562170 -0.179028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9793033 0.4689275 0.3653469 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1011.5252485223 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.769711342 A.U. after 13 cycles Convg = 0.9919D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019629956 RMS 0.004503026 Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.60D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00214 0.00230 0.00231 0.00236 0.00271 Eigenvalues --- 0.00355 0.01371 0.01375 0.01512 0.02107 Eigenvalues --- 0.02425 0.03109 0.03558 0.04197 0.04375 Eigenvalues --- 0.04510 0.04781 0.04847 0.05000 0.05184 Eigenvalues --- 0.05480 0.05604 0.05609 0.05625 0.05659 Eigenvalues --- 0.05695 0.05756 0.07308 0.07728 0.07899 Eigenvalues --- 0.09106 0.09711 0.12809 0.12981 0.13012 Eigenvalues --- 0.14515 0.14682 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16035 0.16149 0.17129 0.19735 Eigenvalues --- 0.21075 0.23456 0.24971 0.24991 0.25848 Eigenvalues --- 0.25913 0.26699 0.29458 0.29788 0.31045 Eigenvalues --- 0.31239 0.31886 0.34052 0.34079 0.34145 Eigenvalues --- 0.34206 0.34273 0.34365 0.34379 0.34388 Eigenvalues --- 0.34394 0.34396 0.34402 0.34456 0.34484 Eigenvalues --- 0.34546 0.34676 0.34759 0.35119 0.35730 Eigenvalues --- 0.36831 0.42890 0.53134 0.79427 0.93712 Eigenvalues --- 0.94514 1.034791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.732 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.67097 -0.67097 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.23929209 RMS(Int)= 0.01269980 Iteration 2 RMS(Cart)= 0.02878145 RMS(Int)= 0.00033189 Iteration 3 RMS(Cart)= 0.00053045 RMS(Int)= 0.00025015 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00025015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89973 0.00095 -0.00499 -0.00747 -0.01246 2.88727 R2 2.88906 0.00713 0.00280 0.02108 0.02388 2.91293 R3 2.06769 -0.00035 -0.00035 -0.00127 -0.00163 2.06606 R4 2.06952 -0.00050 -0.00029 -0.00166 -0.00196 2.06756 R5 2.90176 -0.00402 -0.00481 -0.01873 -0.02353 2.87822 R6 2.64918 0.01945 0.00699 0.03554 0.04253 2.69171 R7 2.06829 -0.00133 -0.00078 -0.00436 -0.00514 2.06314 R8 2.89590 0.01963 0.01084 0.05049 0.06133 2.95723 R9 2.07490 0.00036 0.00029 0.00092 0.00120 2.07610 R10 2.07547 0.00003 0.00037 0.00052 0.00090 2.07637 R11 2.36194 -0.00550 -0.00002 -0.00183 -0.00185 2.36009 R12 2.37837 0.00476 0.00187 0.00927 0.01114 2.38951 R13 2.49358 0.01922 0.00703 0.02994 0.03697 2.53055 R14 2.81983 0.00535 0.00435 0.01517 0.01952 2.83934 R15 2.31209 0.00096 -0.00071 0.00001 -0.00070 2.31140 R16 2.06893 0.00026 0.00023 0.00059 0.00083 2.06976 R17 2.07186 -0.00006 0.00007 -0.00053 -0.00046 2.07140 R18 2.06038 0.00013 -0.00001 0.00047 0.00046 2.06084 R19 2.83816 -0.00087 -0.00074 -0.00208 -0.00282 2.83534 R20 2.84103 0.00001 0.00077 0.00287 0.00364 2.84468 R21 2.83758 0.00085 -0.00023 0.00186 0.00163 2.83921 R22 2.06446 -0.00052 -0.00019 -0.00118 -0.00138 2.06308 R23 2.06332 -0.00016 -0.00031 -0.00103 -0.00133 2.06199 R24 2.06461 -0.00053 -0.00042 -0.00173 -0.00214 2.06246 R25 2.06389 -0.00008 -0.00018 -0.00042 -0.00060 2.06329 R26 2.06515 -0.00046 -0.00015 -0.00103 -0.00118 2.06397 R27 2.06692 -0.00151 0.00023 -0.00185 -0.00162 2.06530 R28 2.06526 -0.00022 -0.00031 -0.00120 -0.00151 2.06375 R29 2.06204 -0.00020 -0.00028 -0.00074 -0.00102 2.06103 R30 2.05566 -0.00189 0.00014 -0.00226 -0.00212 2.05354 A1 2.06034 0.01532 -0.00463 0.03267 0.02814 2.08848 A2 1.86917 -0.00346 0.00463 -0.00332 0.00158 1.87075 A3 1.92101 -0.00181 0.00273 0.01199 0.01471 1.93572 A4 1.86373 -0.00751 -0.00253 -0.03646 -0.03902 1.82470 A5 1.87437 -0.00685 -0.00428 -0.01974 -0.02444 1.84993 A6 1.86585 0.00349 0.00527 0.01279 0.01734 1.88319 A7 1.93936 -0.00625 -0.00013 -0.01127 -0.01094 1.92842 A8 1.93310 0.01023 0.00055 0.03770 0.03759 1.97069 A9 1.91042 0.00209 0.00570 0.03555 0.04102 1.95144 A10 1.89036 -0.00591 -0.00464 -0.04318 -0.04777 1.84260 A11 1.87218 0.00207 0.00247 -0.00685 -0.00486 1.86732 A12 1.91735 -0.00261 -0.00394 -0.01439 -0.01993 1.89742 A13 1.97419 -0.00820 -0.00944 -0.04463 -0.05409 1.92010 A14 1.90266 0.00233 0.00128 0.00931 0.01040 1.91306 A15 1.92192 0.00198 0.00270 0.01205 0.01473 1.93665 A16 1.89163 0.00241 0.00276 0.00762 0.01018 1.90181 A17 1.90430 0.00305 0.00246 0.01309 0.01556 1.91986 A18 1.86579 -0.00121 0.00088 0.00512 0.00567 1.87146 A19 1.99952 -0.00588 -0.00316 -0.01408 -0.01732 1.98220 A20 2.04296 -0.00898 -0.00681 -0.03139 -0.03829 2.00467 A21 2.24068 0.01486 0.00997 0.04533 0.05521 2.29589 A22 2.12146 -0.01302 -0.01907 -0.06571 -0.08477 2.03669 A23 1.97440 -0.00688 -0.00628 -0.02403 -0.03052 1.94387 A24 2.15723 0.00093 -0.00000 -0.00006 -0.00028 2.15695 A25 2.15033 0.00597 0.00636 0.02579 0.03193 2.18227 A26 1.91106 -0.00392 -0.00232 -0.02223 -0.02471 1.88635 A27 1.93942 0.00009 -0.00056 -0.00389 -0.00455 1.93487 A28 1.91920 -0.00104 -0.00239 -0.00361 -0.00606 1.91314 A29 1.87907 0.00099 -0.00022 0.00273 0.00232 1.88139 A30 1.90780 0.00224 0.00199 0.01153 0.01339 1.92119 A31 1.90667 0.00173 0.00366 0.01595 0.01961 1.92628 A32 1.88843 -0.00289 -0.00165 -0.01985 -0.02147 1.86696 A33 1.93583 -0.00050 0.00105 0.00580 0.00678 1.94261 A34 1.95243 0.00356 -0.00228 0.01503 0.01272 1.96516 A35 1.90101 0.00184 0.00157 0.00062 0.00220 1.90321 A36 1.88288 -0.00061 0.00258 -0.00040 0.00223 1.88512 A37 1.90187 -0.00141 -0.00110 -0.00173 -0.00291 1.89896 A38 1.91745 -0.00257 -0.00343 -0.01382 -0.01747 1.89998 A39 1.92026 -0.00268 -0.00387 -0.01458 -0.01866 1.90160 A40 1.92211 -0.00288 -0.00370 -0.01466 -0.01854 1.90356 A41 1.90258 0.00253 0.00311 0.01243 0.01530 1.91788 A42 1.90318 0.00274 0.00390 0.01447 0.01817 1.92135 A43 1.89796 0.00302 0.00438 0.01700 0.02120 1.91916 A44 1.91394 -0.00232 -0.00379 -0.01261 -0.01667 1.89727 A45 1.90969 -0.00301 -0.00533 -0.02071 -0.02642 1.88327 A46 1.92152 -0.00528 -0.00322 -0.02210 -0.02560 1.89592 A47 1.90767 0.00263 0.00290 0.01224 0.01475 1.92243 A48 1.90871 0.00426 0.00445 0.02464 0.02892 1.93763 A49 1.90218 0.00382 0.00534 0.01898 0.02389 1.92607 A50 1.91585 -0.00505 -0.00502 -0.02582 -0.03128 1.88457 A51 1.92030 -0.00267 -0.00364 -0.01363 -0.01760 1.90270 A52 1.92442 -0.00360 -0.00466 -0.01927 -0.02423 1.90019 A53 1.90937 0.00324 0.00376 0.01274 0.01602 1.92539 A54 1.88196 0.00421 0.00658 0.02218 0.02834 1.91030 A55 1.91151 0.00407 0.00353 0.02484 0.02817 1.93967 D1 -2.97157 0.00010 0.01554 0.13607 0.15161 -2.81996 D2 1.20966 0.00486 0.02113 0.17282 0.19450 1.40416 D3 -0.90700 0.00016 0.02197 0.14312 0.16480 -0.74221 D4 -0.87002 -0.00228 0.01286 0.10731 0.12004 -0.74998 D5 -2.97198 0.00248 0.01844 0.14405 0.16294 -2.80904 D6 1.19454 -0.00223 0.01928 0.11435 0.13323 1.32777 D7 1.15219 -0.00100 0.02281 0.12683 0.14949 1.30167 D8 -0.94977 0.00376 0.02840 0.16357 0.19238 -0.75739 D9 -3.06644 -0.00095 0.02924 0.13387 0.16268 -2.90376 D10 3.04412 -0.00209 0.02607 -0.16260 -0.13653 2.90760 D11 0.96005 -0.00224 0.02455 -0.15440 -0.12983 0.83022 D12 -1.16737 -0.00257 0.02682 -0.16681 -0.14006 -1.30743 D13 0.93976 -0.00175 0.02513 -0.15091 -0.12550 0.81427 D14 -1.14431 -0.00191 0.02361 -0.14271 -0.11880 -1.26311 D15 3.01145 -0.00223 0.02588 -0.15512 -0.12903 2.88242 D16 -1.05652 0.00107 0.02234 -0.13875 -0.11664 -1.17316 D17 -3.14059 0.00092 0.02082 -0.13055 -0.10995 3.03265 D18 1.01517 0.00060 0.02309 -0.14296 -0.12017 0.89499 D19 3.10764 -0.00194 -0.00244 -0.10399 -0.10656 3.00108 D20 1.00196 -0.00127 -0.00061 -0.09101 -0.09177 0.91019 D21 -1.03978 -0.00231 -0.00391 -0.10957 -0.11371 -1.15349 D22 -1.04850 0.00294 -0.00496 -0.09274 -0.09759 -1.14609 D23 3.12900 0.00361 -0.00312 -0.07976 -0.08280 3.04620 D24 1.08726 0.00258 -0.00643 -0.09832 -0.10474 0.98252 D25 1.02012 -0.00216 -0.01075 -0.13651 -0.14713 0.87299 D26 -1.08556 -0.00149 -0.00892 -0.12354 -0.13234 -1.21790 D27 -3.12729 -0.00253 -0.01222 -0.14210 -0.15428 3.00161 D28 -1.93111 -0.00728 0.01470 -0.10343 -0.08870 -2.01981 D29 2.22120 -0.00208 0.01759 -0.08486 -0.06650 2.15470 D30 0.18146 0.00027 0.01961 -0.04396 -0.02514 0.15632 D31 3.12003 -0.00011 -0.00001 -0.00257 -0.00262 3.11741 D32 -0.02791 -0.00055 0.00005 -0.02411 -0.02409 -0.05200 D33 -1.05121 -0.00077 -0.00257 -0.01423 -0.01684 -1.06806 D34 2.08403 -0.00121 -0.00250 -0.03577 -0.03832 2.04571 D35 0.97447 0.00076 0.00122 0.00308 0.00439 0.97885 D36 -2.17347 0.00031 0.00129 -0.01845 -0.01709 -2.19056 D37 -2.87320 0.00803 0.04277 0.18644 0.22891 -2.64430 D38 0.32012 0.00753 0.04095 0.14985 0.19111 0.51123 D39 1.16571 -0.00028 -0.00043 -0.01394 -0.01444 1.15127 D40 -0.90780 0.00093 0.00169 -0.00079 0.00073 -0.90706 D41 -3.02102 -0.00061 -0.00094 -0.01587 -0.01686 -3.03788 D42 -2.02738 0.00004 0.00114 0.02161 0.02288 -2.00450 D43 2.18230 0.00125 0.00327 0.03476 0.03805 2.22035 D44 0.06908 -0.00029 0.00063 0.01967 0.02046 0.08953 D45 1.04440 0.00117 -0.00477 0.00057 -0.00418 1.04021 D46 -1.05029 0.00135 -0.00393 0.00307 -0.00088 -1.05117 D47 3.14098 0.00112 -0.00451 0.00049 -0.00402 3.13696 D48 -3.13290 -0.00007 -0.00355 -0.00384 -0.00737 -3.14027 D49 1.05560 0.00011 -0.00272 -0.00135 -0.00406 1.05154 D50 -1.03631 -0.00012 -0.00330 -0.00393 -0.00721 -1.04352 D51 -1.07094 -0.00108 -0.00258 -0.00579 -0.00838 -1.07931 D52 3.11756 -0.00091 -0.00175 -0.00329 -0.00507 3.11249 D53 1.02565 -0.00113 -0.00233 -0.00588 -0.00822 1.01743 D54 0.97613 -0.00197 -0.00571 -0.06747 -0.07324 0.90290 D55 3.06835 -0.00202 -0.00791 -0.07290 -0.08082 2.98753 D56 -1.12471 -0.00245 -0.00673 -0.07606 -0.08271 -1.20742 D57 -1.10038 0.00073 -0.00530 -0.04696 -0.05231 -1.15269 D58 0.99184 0.00068 -0.00750 -0.05239 -0.05989 0.93195 D59 3.08196 0.00025 -0.00632 -0.05555 -0.06178 3.02018 D60 3.13285 0.00122 -0.00865 -0.04585 -0.05458 3.07827 D61 -1.05812 0.00117 -0.01085 -0.05128 -0.06216 -1.12028 D62 1.03200 0.00074 -0.00967 -0.05444 -0.06405 0.96795 D63 -2.94115 0.00148 -0.00902 0.07943 0.07039 -2.87076 D64 -0.83906 0.00061 -0.00998 0.07022 0.06031 -0.77875 D65 1.27117 0.00162 -0.01108 0.07989 0.06874 1.33992 D66 -0.86618 -0.00036 -0.01074 0.06365 0.05290 -0.81328 D67 1.23591 -0.00123 -0.01170 0.05444 0.04282 1.27873 D68 -2.93704 -0.00021 -0.01279 0.06411 0.05125 -2.88579 D69 1.19523 0.00072 -0.00803 0.06321 0.05517 1.25039 D70 -2.98586 -0.00016 -0.00899 0.05400 0.04509 -2.94078 D71 -0.87563 0.00086 -0.01008 0.06367 0.05352 -0.82211 Item Value Threshold Converged? Maximum Force 0.019630 0.002500 NO RMS Force 0.004503 0.001667 NO Maximum Displacement 1.040063 0.010000 NO RMS Displacement 0.251753 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527876 0.000000 3 C 2.506673 1.523091 0.000000 4 C 3.886395 2.529857 1.564896 0.000000 5 O 4.856659 3.649543 2.360462 1.248908 0.000000 6 O 4.145787 2.633922 2.389877 1.264475 2.292018 7 O 2.461264 1.424389 2.348097 2.888061 4.006996 8 C 3.426674 2.352826 3.383457 3.459254 4.637147 9 C 4.744677 3.618098 4.285567 4.006744 4.986594 10 O 3.610189 2.729090 3.975338 4.069528 5.302259 11 N 1.541457 2.653578 3.928107 5.140308 6.212551 12 C 2.444851 3.874488 4.876948 6.255393 7.201633 13 C 2.515586 3.050886 4.327670 5.241532 6.357523 14 C 2.532408 3.315500 4.732960 5.807250 6.947548 15 H 1.093311 2.125296 2.574797 4.021370 4.823652 16 H 1.094106 2.173624 2.883500 4.330910 5.194987 17 H 2.183076 1.091769 2.117435 2.632999 3.819282 18 H 2.681479 2.156382 1.098626 2.184808 2.665861 19 H 2.813930 2.173588 1.098765 2.198261 2.647953 20 H 5.078134 3.760078 4.040543 3.423241 4.235989 21 H 4.908410 4.001191 4.639419 4.580915 5.479989 22 H 5.536674 4.442147 5.219229 4.830967 5.818247 23 H 2.646553 4.153658 5.027863 6.499796 7.377174 24 H 2.653168 4.024835 4.781199 6.166117 7.007220 25 H 3.405987 4.731862 5.855257 7.160661 8.161428 26 H 2.669647 3.160172 4.134876 5.042325 6.045072 27 H 3.443519 4.109690 5.412496 6.322524 7.445028 28 H 2.812006 2.800139 4.164828 4.803402 5.992160 29 H 3.444813 4.336199 5.755697 6.836084 7.984123 30 H 2.646209 3.492672 4.746258 5.906236 6.969089 31 H 2.897732 3.162100 4.662693 5.479789 6.683642 6 7 8 9 10 6 O 0.000000 7 O 2.708315 0.000000 8 C 2.758972 1.339110 0.000000 9 C 3.261158 2.348932 1.502516 0.000000 10 O 3.207508 2.258617 1.223139 2.421501 0.000000 11 N 5.120008 3.320834 3.846497 5.256914 3.607597 12 C 6.418939 4.645418 5.309695 6.681155 5.104368 13 C 4.993664 3.866591 4.020516 5.510186 3.371433 14 C 5.606239 3.344557 3.596839 4.808143 3.382495 15 H 4.479818 3.345027 4.331711 5.655209 4.450519 16 H 4.713772 2.632937 3.763509 4.874523 4.187258 17 H 2.368016 2.053959 2.388096 3.756849 2.319896 18 H 3.083140 3.309502 4.301225 5.321932 4.695716 19 H 3.141755 2.579996 3.803002 4.483217 4.609034 20 H 2.715395 2.648138 2.116273 1.095268 3.072210 21 H 4.069432 2.588274 2.152206 1.096139 3.166569 22 H 3.894465 3.272995 2.132365 1.090551 2.572511 23 H 6.782547 4.755028 5.573880 6.820399 5.578526 24 H 6.447904 5.056179 5.798127 7.216085 5.585411 25 H 7.197808 5.404067 5.878446 7.248554 5.501365 26 H 4.938878 4.277416 4.575915 6.075152 4.002874 27 H 6.014617 4.802741 4.830333 6.274894 4.051021 28 H 4.321978 3.380149 3.224520 4.684279 2.395868 29 H 6.591577 4.417118 4.541637 5.717968 4.150228 30 H 5.847193 3.305300 3.788972 4.802081 3.908032 31 H 5.063851 2.923872 2.798622 3.978210 2.440949 11 12 13 14 15 11 N 0.000000 12 C 1.500399 0.000000 13 C 1.505339 2.447715 0.000000 14 C 1.502444 2.429495 2.445665 0.000000 15 H 2.101920 2.484943 2.787750 3.407338 0.000000 16 H 2.121912 2.683055 3.423006 2.657513 1.768524 17 H 2.844377 4.150683 2.661080 3.582940 2.588594 18 H 4.046867 4.752956 4.329200 5.129605 2.281288 19 H 4.333659 5.139296 5.034154 4.988359 2.941409 20 H 5.829733 7.237235 6.044921 5.603130 5.859256 21 H 5.440464 6.761733 5.955202 4.812736 5.880747 22 H 5.828192 7.286488 5.894013 5.255448 6.460783 23 H 2.121829 1.091737 3.395455 2.662328 2.764646 24 H 2.122582 1.091158 2.671376 3.381377 2.221722 25 H 2.124197 1.091409 2.669351 2.635425 3.513798 26 H 2.124237 2.718354 1.091844 3.391546 2.513250 27 H 2.114191 2.601154 1.092206 2.687550 3.689267 28 H 2.124035 3.390380 1.092908 2.625744 3.300071 29 H 2.112548 2.526613 2.753446 1.092091 4.164305 30 H 2.124790 2.764470 3.385732 1.090648 3.571751 31 H 2.120016 3.362238 2.562171 1.086687 3.865282 16 17 18 19 20 16 H 0.000000 17 H 3.080009 0.000000 18 H 3.187399 2.510386 0.000000 19 H 2.761343 3.043138 1.768971 0.000000 20 H 5.233219 3.894653 5.085244 4.219571 0.000000 21 H 4.793984 4.386560 5.711350 4.590808 1.770587 22 H 5.749423 4.380387 6.208801 5.517731 1.791352 23 H 2.420528 4.673807 4.976985 5.053705 7.374381 24 H 3.060550 4.218980 4.414166 5.115180 7.646687 25 H 3.665788 4.866240 5.750322 6.171224 7.904140 26 H 3.686081 2.680697 3.875945 4.931145 6.447819 27 H 4.219884 3.719920 5.389234 6.083539 6.909815 28 H 3.728836 2.181658 4.366553 4.950243 5.230960 29 H 3.576546 4.485514 6.062834 6.035938 6.575007 30 H 2.309568 4.046603 5.227067 4.756064 5.577960 31 H 3.177010 3.249235 5.204392 5.023193 4.843361 21 22 23 24 25 21 H 0.000000 22 H 1.795251 0.000000 23 H 6.732266 7.509025 0.000000 24 H 7.387365 7.863372 1.786882 0.000000 25 H 7.338822 7.732365 1.789260 1.787413 0.000000 26 H 6.588968 6.526630 3.700994 2.482167 3.085635 27 H 6.684254 6.541666 3.610955 2.921691 2.352367 28 H 5.252308 4.961118 4.217482 3.693177 3.631113 29 H 5.715586 6.039534 2.830339 3.546696 2.259559 30 H 4.572726 5.373713 2.547198 3.741291 3.135210 31 H 4.101950 4.293993 3.698999 4.197981 3.551634 26 27 28 29 30 26 H 0.000000 27 H 1.790673 0.000000 28 H 1.800704 1.793823 0.000000 29 H 3.737287 2.541454 3.088349 0.000000 30 H 4.210682 3.714723 3.572208 1.791447 0.000000 31 H 3.571453 2.888212 2.270132 1.778755 1.795853 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.175117 -1.004702 -0.561101 2 6 0 -0.208643 -0.533591 -0.116502 3 6 0 -1.258274 -1.591869 -0.429753 4 6 0 -2.629555 -1.191771 0.209317 5 8 0 -3.548069 -2.003290 -0.030558 6 8 0 -2.606043 -0.131194 0.897446 7 8 0 -0.638040 0.643293 -0.794328 8 6 0 -0.810818 1.739754 -0.045236 9 6 0 -1.853026 2.647263 -0.634968 10 8 0 -0.180584 1.966118 0.978303 11 7 0 2.433528 -0.325718 0.014635 12 6 0 3.601927 -1.198848 -0.337056 13 6 0 2.349198 -0.197624 1.512141 14 6 0 2.676267 1.034771 -0.574845 15 1 0 1.269564 -2.053252 -0.266224 16 1 0 1.274838 -0.951139 -1.649335 17 1 0 -0.249223 -0.352686 0.959409 18 1 0 -0.940893 -2.559413 -0.017311 19 1 0 -1.373148 -1.722531 -1.514657 20 1 0 -2.818368 2.131983 -0.587921 21 1 0 -1.636461 2.857412 -1.688751 22 1 0 -1.895843 3.575333 -0.063870 23 1 0 3.661066 -1.288581 -1.423491 24 1 0 3.455432 -2.183703 0.109291 25 1 0 4.515463 -0.745688 0.051882 26 1 0 2.108535 -1.175405 1.934217 27 1 0 3.322313 0.139820 1.875587 28 1 0 1.576782 0.535826 1.756833 29 1 0 3.702306 1.325768 -0.339841 30 1 0 2.534924 0.984384 -1.655121 31 1 0 1.986749 1.742174 -0.122037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9912688 0.4632761 0.3645177 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1008.8671642615 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.776669052 A.U. after 14 cycles Convg = 0.7546D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020227513 RMS 0.003595804 Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.66D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00220 0.00230 0.00236 0.00249 0.00280 Eigenvalues --- 0.00399 0.01364 0.01385 0.01509 0.02098 Eigenvalues --- 0.02749 0.03079 0.03485 0.04355 0.04490 Eigenvalues --- 0.04508 0.04751 0.04930 0.05064 0.05247 Eigenvalues --- 0.05531 0.05798 0.05822 0.05846 0.05910 Eigenvalues --- 0.05966 0.06017 0.07760 0.08085 0.08244 Eigenvalues --- 0.09267 0.09380 0.12654 0.12958 0.14370 Eigenvalues --- 0.14725 0.15045 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16069 0.16681 0.17571 0.20972 Eigenvalues --- 0.22599 0.23425 0.24977 0.25076 0.25909 Eigenvalues --- 0.25948 0.26956 0.29383 0.30744 0.31162 Eigenvalues --- 0.31574 0.33750 0.34055 0.34142 0.34202 Eigenvalues --- 0.34248 0.34364 0.34372 0.34388 0.34392 Eigenvalues --- 0.34395 0.34398 0.34451 0.34483 0.34546 Eigenvalues --- 0.34618 0.34734 0.35050 0.35316 0.35620 Eigenvalues --- 0.41627 0.47350 0.53198 0.79193 0.93738 Eigenvalues --- 0.94534 1.040541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.62266 0.64014 0.40151 -0.58510 -0.07920 Cosine: 0.714 > 0.670 Length: 1.196 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.19642207 RMS(Int)= 0.01062970 Iteration 2 RMS(Cart)= 0.01766718 RMS(Int)= 0.00034618 Iteration 3 RMS(Cart)= 0.00013261 RMS(Int)= 0.00033771 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033771 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88727 -0.00673 -0.01169 -0.00363 -0.01533 2.87194 R2 2.91293 -0.00023 -0.00408 0.01989 0.01581 2.92875 R3 2.06606 -0.00052 -0.00059 -0.00104 -0.00164 2.06442 R4 2.06756 -0.00012 0.00029 -0.00166 -0.00137 2.06619 R5 2.87822 0.00614 -0.00493 0.00864 0.00371 2.88193 R6 2.69171 0.00814 0.00806 0.02490 0.03296 2.72467 R7 2.06314 -0.00076 0.00062 -0.00507 -0.00445 2.05870 R8 2.95723 0.01167 0.01522 0.03641 0.05163 3.00886 R9 2.07610 0.00009 0.00103 -0.00046 0.00057 2.07667 R10 2.07637 -0.00131 0.00155 -0.00402 -0.00247 2.07390 R11 2.36009 -0.01099 0.00473 -0.01383 -0.00910 2.35100 R12 2.38951 -0.00330 0.00524 -0.00126 0.00398 2.39349 R13 2.53055 0.01242 0.01469 0.01331 0.02800 2.55855 R14 2.83934 -0.00108 0.01163 -0.00558 0.00605 2.84539 R15 2.31140 -0.00292 -0.00303 0.00194 -0.00109 2.31031 R16 2.06976 -0.00058 0.00113 -0.00202 -0.00089 2.06887 R17 2.07140 -0.00024 0.00166 -0.00277 -0.00111 2.07029 R18 2.06084 0.00013 -0.00078 0.00151 0.00073 2.06158 R19 2.83534 0.00278 -0.00318 0.00802 0.00485 2.84019 R20 2.84468 0.00177 -0.00133 0.00657 0.00524 2.84992 R21 2.83921 0.00345 -0.00296 0.01218 0.00922 2.84843 R22 2.06308 -0.00018 -0.00022 -0.00096 -0.00118 2.06191 R23 2.06199 -0.00017 -0.00023 -0.00061 -0.00084 2.06115 R24 2.06246 -0.00004 -0.00055 -0.00056 -0.00111 2.06135 R25 2.06329 -0.00039 -0.00053 -0.00031 -0.00084 2.06245 R26 2.06397 -0.00006 -0.00007 -0.00082 -0.00089 2.06308 R27 2.06530 -0.00096 0.00121 -0.00510 -0.00389 2.06141 R28 2.06375 -0.00007 -0.00004 -0.00077 -0.00081 2.06295 R29 2.06103 -0.00018 -0.00084 0.00021 -0.00062 2.06040 R30 2.05354 0.00274 0.00060 0.00171 0.00231 2.05585 A1 2.08848 -0.02023 -0.02571 0.00168 -0.02411 2.06437 A2 1.87075 0.00628 0.00818 0.01505 0.02199 1.89274 A3 1.93572 0.00584 0.01204 -0.00345 0.00737 1.94309 A4 1.82470 0.00624 0.00108 -0.00413 -0.00274 1.82196 A5 1.84993 0.00511 -0.00076 -0.01962 -0.02009 1.82984 A6 1.88319 -0.00224 0.00971 0.01235 0.02078 1.90397 A7 1.92842 0.00535 -0.00753 0.02145 0.01357 1.94199 A8 1.97069 -0.01057 -0.01297 0.00465 -0.00881 1.96188 A9 1.95144 0.00010 0.00047 0.01442 0.01485 1.96629 A10 1.84260 0.00700 0.01247 -0.01275 -0.00023 1.84237 A11 1.86732 -0.00192 0.01446 -0.01203 0.00226 1.86958 A12 1.89742 0.00078 -0.00483 -0.01850 -0.02273 1.87469 A13 1.92010 0.00635 -0.00073 -0.00774 -0.00843 1.91167 A14 1.91306 0.00038 -0.00233 0.01718 0.01492 1.92798 A15 1.93665 -0.00261 -0.00020 -0.00052 -0.00067 1.93598 A16 1.90181 -0.00352 0.00512 -0.01524 -0.01031 1.89150 A17 1.91986 -0.00161 0.00062 0.00321 0.00375 1.92361 A18 1.87146 0.00081 -0.00204 0.00321 0.00087 1.87233 A19 1.98220 0.00044 -0.00970 0.00392 -0.00586 1.97633 A20 2.00467 0.00299 -0.00781 -0.00262 -0.01051 1.99416 A21 2.29589 -0.00340 0.01766 -0.00081 0.01677 2.31266 A22 2.03669 -0.00419 -0.02976 -0.01511 -0.04486 1.99182 A23 1.94387 0.00245 -0.01341 0.00514 -0.00856 1.93531 A24 2.15695 -0.00387 0.00399 -0.01481 -0.01108 2.14587 A25 2.18227 0.00139 0.00834 0.00929 0.01730 2.19956 A26 1.88635 -0.00435 0.00540 -0.04140 -0.03621 1.85014 A27 1.93487 0.00037 0.00376 -0.00484 -0.00116 1.93371 A28 1.91314 0.00127 -0.00864 0.01424 0.00548 1.91862 A29 1.88139 0.00184 -0.00393 0.01380 0.00970 1.89110 A30 1.92119 0.00109 0.00040 0.01053 0.01067 1.93186 A31 1.92628 -0.00030 0.00349 0.00672 0.01021 1.93649 A32 1.86696 0.00270 0.00149 0.00312 0.00476 1.87172 A33 1.94261 -0.00112 -0.00346 -0.01118 -0.01469 1.92792 A34 1.96516 -0.00397 -0.00750 -0.00630 -0.01390 1.95126 A35 1.90321 -0.00059 0.00501 0.00607 0.01106 1.91427 A36 1.88512 0.00189 0.00597 0.01263 0.01855 1.90367 A37 1.89896 0.00124 -0.00078 -0.00303 -0.00422 1.89473 A38 1.89998 0.00015 -0.00562 -0.00142 -0.00751 1.89247 A39 1.90160 0.00057 -0.00621 0.00107 -0.00560 1.89601 A40 1.90356 0.00062 -0.00593 0.00064 -0.00568 1.89788 A41 1.91788 -0.00038 0.00532 0.00030 0.00508 1.92296 A42 1.92135 -0.00042 0.00699 -0.00091 0.00565 1.92700 A43 1.91916 -0.00051 0.00764 0.00032 0.00756 1.92672 A44 1.89727 0.00042 -0.00647 0.00086 -0.00621 1.89106 A45 1.88327 0.00109 -0.00650 0.00176 -0.00536 1.87790 A46 1.89592 -0.00115 -0.00172 -0.01909 -0.02128 1.87464 A47 1.92243 -0.00045 0.00553 0.00155 0.00627 1.92870 A48 1.93763 -0.00042 0.00268 0.00831 0.01050 1.94813 A49 1.92607 0.00055 0.00896 0.00602 0.01446 1.94053 A50 1.88457 0.00191 -0.00713 0.00228 -0.00550 1.87907 A51 1.90270 -0.00006 -0.00593 -0.00464 -0.01133 1.89137 A52 1.90019 -0.00140 -0.00399 -0.01289 -0.01746 1.88273 A53 1.92539 -0.00066 0.00757 -0.00209 0.00459 1.92998 A54 1.91030 0.00102 0.01245 0.00952 0.02149 1.93178 A55 1.93967 -0.00075 0.00015 0.00744 0.00687 1.94654 D1 -2.81996 -0.00094 0.02121 -0.21049 -0.18940 -3.00936 D2 1.40416 -0.00657 0.01931 -0.21191 -0.19253 1.21163 D3 -0.74221 0.00027 0.03476 -0.20199 -0.16721 -0.90941 D4 -0.74998 -0.00092 0.01186 -0.20256 -0.19141 -0.94139 D5 -2.80904 -0.00656 0.00997 -0.20398 -0.19454 -3.00358 D6 1.32777 0.00029 0.02542 -0.19406 -0.16921 1.15856 D7 1.30167 0.00330 0.03193 -0.18069 -0.14825 1.15342 D8 -0.75739 -0.00233 0.03004 -0.18210 -0.15138 -0.90877 D9 -2.90376 0.00451 0.04549 -0.17219 -0.12606 -3.02982 D10 2.90760 0.00120 0.02801 -0.05295 -0.02497 2.88263 D11 0.83022 0.00088 0.02299 -0.05592 -0.03295 0.79728 D12 -1.30743 0.00298 0.03186 -0.03909 -0.00725 -1.31468 D13 0.81427 0.00063 0.03430 -0.07040 -0.03642 0.77784 D14 -1.26311 0.00031 0.02927 -0.07337 -0.04440 -1.30750 D15 2.88242 0.00241 0.03814 -0.05654 -0.01870 2.86373 D16 -1.17316 -0.00164 0.02384 -0.07439 -0.05025 -1.22341 D17 3.03265 -0.00196 0.01881 -0.07736 -0.05822 2.97443 D18 0.89499 0.00013 0.02769 -0.06053 -0.03252 0.86247 D19 3.00108 0.00211 0.04061 -0.17518 -0.13469 2.86639 D20 0.91019 0.00228 0.03654 -0.16234 -0.12598 0.78421 D21 -1.15349 0.00264 0.04080 -0.17673 -0.13610 -1.28959 D22 -1.14609 -0.00330 0.02713 -0.16530 -0.13776 -1.28386 D23 3.04620 -0.00312 0.02306 -0.15245 -0.12906 2.91714 D24 0.98252 -0.00276 0.02732 -0.16685 -0.13918 0.84334 D25 0.87299 0.00003 0.03535 -0.19792 -0.16273 0.71026 D26 -1.21790 0.00020 0.03129 -0.18508 -0.15403 -1.37192 D27 3.00161 0.00056 0.03555 -0.19947 -0.16415 2.83746 D28 -2.01981 0.00884 0.09568 -0.07008 0.02575 -1.99405 D29 2.15470 0.00374 0.10492 -0.09074 0.01433 2.16903 D30 0.15632 0.00210 0.08442 -0.06199 0.02213 0.17845 D31 3.11741 -0.00165 0.00294 -0.05054 -0.04756 3.06986 D32 -0.05200 -0.00068 0.00852 -0.03504 -0.02648 -0.07848 D33 -1.06806 0.00049 0.00309 -0.04366 -0.04075 -1.10881 D34 2.04571 0.00146 0.00867 -0.02816 -0.01967 2.02605 D35 0.97885 -0.00152 0.00315 -0.04688 -0.04360 0.93525 D36 -2.19056 -0.00055 0.00873 -0.03138 -0.02252 -2.21308 D37 -2.64430 0.00440 0.03419 0.12837 0.16325 -2.48104 D38 0.51123 0.00738 0.06405 0.15695 0.22030 0.73153 D39 1.15127 0.00206 0.01475 0.03536 0.05028 1.20155 D40 -0.90706 0.00225 0.01407 0.04641 0.06062 -0.84644 D41 -3.03788 0.00152 0.01290 0.03157 0.04479 -2.99309 D42 -2.00450 -0.00103 -0.01499 0.00605 -0.00920 -2.01369 D43 2.22035 -0.00084 -0.01567 0.01710 0.00114 2.22150 D44 0.08953 -0.00157 -0.01683 0.00226 -0.01469 0.07485 D45 1.04021 -0.00070 -0.00089 -0.00263 -0.00347 1.03674 D46 -1.05117 -0.00067 0.00088 -0.00279 -0.00194 -1.05310 D47 3.13696 -0.00075 -0.00023 -0.00420 -0.00441 3.13255 D48 -3.14027 -0.00080 -0.00121 -0.01080 -0.01209 3.13082 D49 1.05154 -0.00076 0.00056 -0.01096 -0.01056 1.04098 D50 -1.04352 -0.00085 -0.00055 -0.01237 -0.01304 -1.05656 D51 -1.07931 0.00143 0.00372 -0.00393 -0.00008 -1.07939 D52 3.11249 0.00146 0.00549 -0.00409 0.00146 3.11395 D53 1.01743 0.00138 0.00437 -0.00551 -0.00102 1.01641 D54 0.90290 0.00226 0.01472 0.01396 0.02856 0.93146 D55 2.98753 0.00258 0.01219 0.01730 0.02955 3.01708 D56 -1.20742 0.00321 0.01721 0.01476 0.03195 -1.17547 D57 -1.15269 -0.00002 0.01181 0.01300 0.02469 -1.12799 D58 0.93195 0.00029 0.00928 0.01635 0.02568 0.95763 D59 3.02018 0.00093 0.01430 0.01380 0.02809 3.04826 D60 3.07827 -0.00267 0.00233 -0.00385 -0.00156 3.07671 D61 -1.12028 -0.00235 -0.00020 -0.00050 -0.00057 -1.12085 D62 0.96795 -0.00172 0.00482 -0.00305 0.00184 0.96978 D63 -2.87076 -0.00218 -0.03782 -0.09325 -0.13113 -3.00189 D64 -0.77875 -0.00189 -0.03817 -0.09709 -0.13517 -0.91391 D65 1.33992 -0.00370 -0.04535 -0.09873 -0.14397 1.19595 D66 -0.81328 0.00004 -0.03654 -0.08499 -0.12166 -0.93494 D67 1.27873 0.00032 -0.03690 -0.08883 -0.12569 1.15304 D68 -2.88579 -0.00148 -0.04408 -0.09047 -0.13450 -3.02028 D69 1.25039 0.00108 -0.02772 -0.07234 -0.10020 1.15019 D70 -2.94078 0.00137 -0.02808 -0.07618 -0.10424 -3.04502 D71 -0.82211 -0.00044 -0.03525 -0.07782 -0.11304 -0.93515 Item Value Threshold Converged? Maximum Force 0.020228 0.002500 NO RMS Force 0.003596 0.001667 NO Maximum Displacement 0.663851 0.010000 NO RMS Displacement 0.200185 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519766 0.000000 3 C 2.513342 1.525054 0.000000 4 C 3.892694 2.546474 1.592220 0.000000 5 O 4.867508 3.656979 2.376109 1.244093 0.000000 6 O 4.116739 2.639533 2.407578 1.266582 2.298118 7 O 2.461531 1.441831 2.363126 2.995840 4.066932 8 C 3.399300 2.346840 3.392746 3.541150 4.685174 9 C 4.744886 3.575560 4.214311 3.972306 4.901031 10 O 3.526639 2.752691 4.051816 4.237504 5.456473 11 N 1.549825 2.635047 3.950770 5.146136 6.234181 12 C 2.457991 3.865090 4.929994 6.272003 7.253846 13 C 2.512074 2.994797 4.381269 5.215493 6.387951 14 C 2.531596 3.287480 4.667988 5.787625 6.895594 15 H 1.092446 2.133956 2.685034 4.057107 4.909813 16 H 1.093381 2.171189 2.826268 4.339390 5.174276 17 H 2.184549 1.089415 2.119133 2.573274 3.779941 18 H 2.656224 2.169188 1.098927 2.201350 2.689591 19 H 2.888430 2.173847 1.097458 2.224220 2.651862 20 H 5.004802 3.635122 3.900138 3.296634 4.080968 21 H 4.965411 3.965749 4.519372 4.485262 5.298867 22 H 5.532249 4.416827 5.176361 4.825650 5.767156 23 H 2.650711 4.148901 5.039720 6.514569 7.402010 24 H 2.661756 4.008153 4.880140 6.181569 7.094514 25 H 3.415399 4.713029 5.903013 7.169207 8.208453 26 H 2.667458 3.114258 4.255002 5.034272 6.132892 27 H 3.442996 4.051685 5.461765 6.290984 7.472830 28 H 2.770277 2.698636 4.149171 4.730286 5.957896 29 H 3.456158 4.280641 5.699105 6.783839 7.920031 30 H 2.685225 3.562903 4.726551 5.988078 6.988644 31 H 2.809325 3.026858 4.461885 5.343450 6.494614 6 7 8 9 10 6 O 0.000000 7 O 2.882015 0.000000 8 C 2.915575 1.353926 0.000000 9 C 3.319519 2.356656 1.505717 0.000000 10 O 3.435404 2.264584 1.222561 2.434585 0.000000 11 N 5.068952 3.197046 3.678541 5.127457 3.356472 12 C 6.347088 4.577943 5.173364 6.606642 4.835613 13 C 4.830700 3.635262 3.648274 5.137233 2.900030 14 C 5.619003 3.167819 3.464909 4.715876 3.217528 15 H 4.405246 3.379299 4.284887 5.637180 4.321829 16 H 4.745432 2.689165 3.831520 5.004077 4.174189 17 H 2.239484 2.050798 2.338193 3.627152 2.373305 18 H 3.086543 3.324085 4.332260 5.268198 4.811988 19 H 3.166676 2.528584 3.748764 4.353797 4.605970 20 H 2.659917 2.644231 2.091604 1.094799 3.059540 21 H 4.089396 2.565868 2.153747 1.095550 3.175656 22 H 3.975628 3.284646 2.139421 1.090939 2.597965 23 H 6.754024 4.743405 5.533812 6.870673 5.402959 24 H 6.317354 5.001407 5.631819 7.101785 5.275663 25 H 7.112288 5.285581 5.681128 7.105395 5.166095 26 H 4.724775 4.099262 4.226166 5.709756 3.555011 27 H 5.842034 4.543939 4.415993 5.848839 3.515220 28 H 4.146274 3.052781 2.748009 4.192358 1.857902 29 H 6.525680 4.187713 4.283075 5.498632 3.805754 30 H 6.014785 3.335865 3.923610 5.015268 3.975958 31 H 5.011096 2.549969 2.534204 3.717996 2.296921 11 12 13 14 15 11 N 0.000000 12 C 1.502965 0.000000 13 C 1.508113 2.461690 0.000000 14 C 1.507323 2.451826 2.448175 0.000000 15 H 2.106416 2.480809 2.802423 3.405326 0.000000 16 H 2.113192 2.705904 3.408011 2.619456 1.780506 17 H 2.887367 4.156844 2.662177 3.673344 2.543943 18 H 4.120312 4.822803 4.536631 5.106087 2.365812 19 H 4.367619 5.270418 5.076592 4.855759 3.198296 20 H 5.641561 7.103692 5.616385 5.463769 5.768646 21 H 5.381768 6.791770 5.661888 4.759212 5.936500 22 H 5.686111 7.178021 5.483954 5.182346 6.419410 23 H 2.118107 1.091115 3.402571 2.680870 2.740848 24 H 2.120401 1.090714 2.677247 3.396402 2.219067 25 H 2.121852 1.090819 2.686301 2.655317 3.512920 26 H 2.121768 2.716418 1.091400 3.391901 2.532615 27 H 2.112283 2.624186 1.091735 2.684051 3.708058 28 H 2.109214 3.390859 1.090852 2.607489 3.285240 29 H 2.112410 2.602320 2.699512 1.091664 4.181122 30 H 2.120512 2.716763 3.390126 1.090318 3.577635 31 H 2.112365 3.383690 2.597398 1.087910 3.799014 16 17 18 19 20 16 H 0.000000 17 H 3.089578 0.000000 18 H 3.022757 2.587119 0.000000 19 H 2.774080 3.029603 1.768731 0.000000 20 H 5.301800 3.634683 4.949138 4.063193 0.000000 21 H 4.986217 4.282061 5.603816 4.394351 1.775974 22 H 5.873996 4.279642 6.192751 5.406931 1.797942 23 H 2.441611 4.682264 4.936182 5.158166 7.365913 24 H 3.096092 4.172853 4.547125 5.344057 7.467599 25 H 3.676524 4.882961 5.848305 6.269417 7.709156 26 H 3.684558 2.625119 4.175782 5.084291 6.011554 27 H 4.207416 3.724701 5.602233 6.116480 6.440570 28 H 3.663820 2.194837 4.528047 4.866555 4.690341 29 H 3.587871 4.518744 6.075607 5.934093 6.323954 30 H 2.308463 4.211909 5.165899 4.672658 5.733315 31 H 3.023910 3.305162 5.090933 4.684991 4.539562 21 22 23 24 25 21 H 0.000000 22 H 1.801433 0.000000 23 H 6.893194 7.535619 0.000000 24 H 7.389111 7.699652 1.789185 0.000000 25 H 7.301635 7.547976 1.791794 1.791290 0.000000 26 H 6.315591 6.108976 3.694089 2.472321 3.086484 27 H 6.344495 6.056767 3.629235 2.943007 2.381952 28 H 4.819106 4.455855 4.204812 3.684965 3.644601 29 H 5.564465 5.805306 2.940096 3.602887 2.334077 30 H 4.836932 5.609950 2.486473 3.703383 3.062615 31 H 3.819408 4.113195 3.690389 4.204453 3.612192 26 27 28 29 30 26 H 0.000000 27 H 1.793836 0.000000 28 H 1.805108 1.800710 0.000000 29 H 3.694697 2.472966 3.000058 0.000000 30 H 4.211018 3.689052 3.583057 1.793685 0.000000 31 H 3.588518 2.956424 2.281976 1.792824 1.800808 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107348 -1.163769 -0.447541 2 6 0 -0.252766 -0.574816 -0.111516 3 6 0 -1.378120 -1.535565 -0.480745 4 6 0 -2.723114 -1.082441 0.240944 5 8 0 -3.707650 -1.773193 -0.077362 6 8 0 -2.585468 -0.100407 1.028912 7 8 0 -0.523038 0.637257 -0.844120 8 6 0 -0.612380 1.743922 -0.069247 9 6 0 -1.690911 2.666114 -0.572754 10 8 0 0.151110 1.969407 0.858596 11 7 0 2.373273 -0.402980 0.022129 12 6 0 3.533794 -1.349920 -0.101960 13 6 0 2.224275 0.032283 1.458357 14 6 0 2.639664 0.816045 -0.823469 15 1 0 1.187017 -2.143594 0.028942 16 1 0 1.234768 -1.279784 -1.527257 17 1 0 -0.360985 -0.346261 0.948142 18 1 0 -1.135538 -2.555832 -0.152335 19 1 0 -1.523882 -1.569120 -1.567962 20 1 0 -2.639433 2.153670 -0.382250 21 1 0 -1.594879 2.823841 -1.652629 22 1 0 -1.650349 3.614366 -0.034867 23 1 0 3.616102 -1.659905 -1.144873 24 1 0 3.346577 -2.215854 0.534252 25 1 0 4.441770 -0.834881 0.214588 26 1 0 1.965871 -0.842608 2.057479 27 1 0 3.182402 0.445926 1.778948 28 1 0 1.438144 0.787877 1.490522 29 1 0 3.612762 1.215492 -0.531489 30 1 0 2.648501 0.512543 -1.870657 31 1 0 1.851864 1.539346 -0.624080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0142860 0.4680491 0.3711229 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1013.3506781329 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.777361057 A.U. after 14 cycles Convg = 0.4247D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.042429166 RMS 0.005562891 Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D-01 RLast= 8.45D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00201 0.00230 0.00236 0.00275 0.00317 Eigenvalues --- 0.00612 0.01348 0.01411 0.01490 0.01999 Eigenvalues --- 0.02382 0.03262 0.03408 0.04261 0.04542 Eigenvalues --- 0.04567 0.04715 0.04880 0.04978 0.05473 Eigenvalues --- 0.05708 0.05859 0.05896 0.05977 0.06031 Eigenvalues --- 0.06062 0.06121 0.07745 0.08312 0.08521 Eigenvalues --- 0.09152 0.09270 0.12598 0.12876 0.14255 Eigenvalues --- 0.14729 0.15646 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16028 0.16213 0.16677 0.17448 0.20948 Eigenvalues --- 0.22989 0.24629 0.25041 0.25202 0.25938 Eigenvalues --- 0.26562 0.26944 0.28797 0.30747 0.31152 Eigenvalues --- 0.31584 0.33740 0.33979 0.34106 0.34156 Eigenvalues --- 0.34225 0.34344 0.34368 0.34388 0.34394 Eigenvalues --- 0.34396 0.34399 0.34427 0.34478 0.34526 Eigenvalues --- 0.34553 0.34629 0.34768 0.35271 0.35526 Eigenvalues --- 0.41675 0.49411 0.72259 0.78068 0.93743 Eigenvalues --- 0.94532 1.038241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.40290 0.26016 0.33695 Cosine: 0.953 > 0.840 Length: 0.942 GDIIS step was calculated using 3 of the last 6 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.11343706 RMS(Int)= 0.00296414 Iteration 2 RMS(Cart)= 0.00495482 RMS(Int)= 0.00003990 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.00003951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003951 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87194 0.00876 0.00342 -0.00626 -0.00284 2.86911 R2 2.92875 0.00525 -0.00448 0.01043 0.00594 2.93469 R3 2.06442 -0.00023 0.00039 -0.00112 -0.00073 2.06369 R4 2.06619 0.00044 0.00038 -0.00056 -0.00018 2.06601 R5 2.88193 -0.00099 0.00146 0.00326 0.00473 2.88666 R6 2.72467 0.01600 -0.00872 0.02388 0.01517 2.73983 R7 2.05870 0.00073 0.00113 -0.00221 -0.00108 2.05762 R8 3.00886 0.00110 -0.01320 0.03389 0.02069 3.02955 R9 2.07667 -0.00009 -0.00019 0.00049 0.00030 2.07697 R10 2.07390 -0.00151 0.00030 -0.00191 -0.00161 2.07229 R11 2.35100 -0.00906 0.00155 -0.00616 -0.00461 2.34639 R12 2.39349 -0.00464 -0.00157 0.00234 0.00077 2.39426 R13 2.55855 0.00925 -0.00748 0.01990 0.01242 2.57097 R14 2.84539 -0.00356 -0.00261 0.00394 0.00133 2.84672 R15 2.31031 -0.00737 0.00023 -0.00192 -0.00169 2.30861 R16 2.06887 0.00074 0.00006 -0.00018 -0.00012 2.06875 R17 2.07029 -0.00071 0.00021 -0.00055 -0.00034 2.06996 R18 2.06158 -0.00011 -0.00015 0.00026 0.00011 2.06169 R19 2.84019 -0.00008 -0.00050 0.00266 0.00216 2.84236 R20 2.84992 0.00294 -0.00112 0.00352 0.00240 2.85232 R21 2.84843 0.00055 -0.00155 0.00577 0.00422 2.85265 R22 2.06191 0.00051 0.00030 -0.00063 -0.00033 2.06158 R23 2.06115 -0.00012 0.00024 -0.00046 -0.00022 2.06093 R24 2.06135 0.00042 0.00036 -0.00056 -0.00020 2.06115 R25 2.06245 0.00025 0.00018 -0.00052 -0.00034 2.06211 R26 2.06308 0.00062 0.00024 -0.00039 -0.00015 2.06293 R27 2.06141 -0.00226 0.00073 -0.00330 -0.00257 2.05884 R28 2.06295 0.00002 0.00025 -0.00035 -0.00010 2.06285 R29 2.06040 0.00042 0.00018 -0.00036 -0.00018 2.06022 R30 2.05585 -0.00145 -0.00017 0.00085 0.00068 2.05653 A1 2.06437 0.02670 0.00126 -0.00248 -0.00124 2.06313 A2 1.89274 -0.00358 -0.00350 0.01126 0.00779 1.90052 A3 1.94309 -0.01132 -0.00240 0.00176 -0.00058 1.94251 A4 1.82196 -0.01114 0.00379 -0.00943 -0.00565 1.81632 A5 1.82984 -0.00458 0.00519 -0.01115 -0.00596 1.82388 A6 1.90397 0.00323 -0.00468 0.01026 0.00571 1.90968 A7 1.94199 -0.00605 -0.00113 -0.00111 -0.00226 1.93973 A8 1.96188 0.00730 -0.00190 -0.00205 -0.00395 1.95794 A9 1.96629 0.00424 -0.00582 0.01549 0.00970 1.97599 A10 1.84237 -0.00614 0.00416 -0.00356 0.00061 1.84298 A11 1.86958 -0.00145 0.00007 -0.00244 -0.00222 1.86737 A12 1.87469 0.00130 0.00520 -0.00774 -0.00242 1.87228 A13 1.91167 -0.00283 0.00596 -0.00269 0.00327 1.91494 A14 1.92798 0.00128 -0.00318 0.01036 0.00722 1.93521 A15 1.93598 0.00080 -0.00117 -0.00249 -0.00364 1.93233 A16 1.89150 0.00151 0.00070 -0.00514 -0.00448 1.88701 A17 1.92361 -0.00048 -0.00192 -0.00039 -0.00231 1.92130 A18 1.87233 -0.00018 -0.00062 0.00041 -0.00018 1.87215 A19 1.97633 0.00461 0.00239 -0.00365 -0.00133 1.97501 A20 1.99416 0.00006 0.00492 -0.00608 -0.00124 1.99292 A21 2.31266 -0.00466 -0.00734 0.00989 0.00249 2.31515 A22 1.99182 0.04243 0.01419 -0.01006 0.00413 1.99595 A23 1.93531 -0.00120 0.00395 -0.00734 -0.00353 1.93178 A24 2.14587 0.00980 0.00172 -0.00218 -0.00060 2.14527 A25 2.19956 -0.00850 -0.00541 0.00685 0.00131 2.20088 A26 1.85014 -0.00027 0.00768 -0.02251 -0.01479 1.83535 A27 1.93371 -0.00078 0.00057 0.00024 0.00084 1.93455 A28 1.91862 0.00168 -0.00032 0.00367 0.00337 1.92199 A29 1.89110 0.00038 -0.00169 0.00561 0.00398 1.89508 A30 1.93186 -0.00060 -0.00279 0.00603 0.00327 1.93513 A31 1.93649 -0.00044 -0.00326 0.00583 0.00257 1.93906 A32 1.87172 -0.00012 0.00113 0.00011 0.00123 1.87296 A33 1.92792 0.00348 0.00166 -0.00673 -0.00506 1.92286 A34 1.95126 -0.00225 0.00103 -0.00738 -0.00634 1.94492 A35 1.91427 -0.00470 -0.00188 0.00217 0.00028 1.91455 A36 1.90367 0.00038 -0.00303 0.00954 0.00650 1.91017 A37 1.89473 0.00300 0.00090 0.00261 0.00351 1.89825 A38 1.89247 0.00169 0.00266 -0.00397 -0.00128 1.89120 A39 1.89601 0.00093 0.00247 -0.00317 -0.00067 1.89533 A40 1.89788 0.00108 0.00247 -0.00328 -0.00078 1.89710 A41 1.92296 -0.00107 -0.00210 0.00288 0.00082 1.92378 A42 1.92700 -0.00129 -0.00244 0.00305 0.00065 1.92765 A43 1.92672 -0.00123 -0.00299 0.00414 0.00117 1.92789 A44 1.89106 -0.00013 0.00239 -0.00446 -0.00203 1.88903 A45 1.87790 0.00042 0.00310 -0.00283 0.00033 1.87823 A46 1.87464 0.00445 0.00547 -0.01085 -0.00532 1.86932 A47 1.92870 -0.00121 -0.00223 0.00271 0.00052 1.92922 A48 1.94813 -0.00174 -0.00411 0.00530 0.00124 1.94937 A49 1.94053 -0.00150 -0.00428 0.00902 0.00483 1.94536 A50 1.87907 0.00141 0.00354 -0.00343 0.00018 1.87925 A51 1.89137 0.00138 0.00325 -0.00668 -0.00336 1.88801 A52 1.88273 0.00223 0.00477 -0.00910 -0.00428 1.87844 A53 1.92998 -0.00134 -0.00209 0.00227 0.00026 1.93024 A54 1.93178 -0.00171 -0.00574 0.01320 0.00752 1.93930 A55 1.94654 -0.00169 -0.00348 0.00274 -0.00069 1.94585 D1 -3.00936 0.00327 0.01590 0.02342 0.03935 -2.97002 D2 1.21163 0.01032 0.01267 0.03005 0.04269 1.25432 D3 -0.90941 0.00005 0.01136 0.03026 0.04163 -0.86778 D4 -0.94139 0.00366 0.01893 0.01825 0.03723 -0.90416 D5 -3.00358 0.01071 0.01570 0.02487 0.04058 -2.96300 D6 1.15856 0.00044 0.01439 0.02509 0.03952 1.19808 D7 1.15342 -0.00157 0.00978 0.03925 0.04902 1.20244 D8 -0.90877 0.00548 0.00655 0.04587 0.05237 -0.85640 D9 -3.02982 -0.00479 0.00524 0.04609 0.05131 -2.97851 D10 2.88263 0.00355 0.01562 0.09101 0.10663 2.98926 D11 0.79728 0.00732 0.01626 0.09214 0.10842 0.90570 D12 -1.31468 0.00263 0.01321 0.09846 0.11167 -1.20301 D13 0.77784 0.00038 0.01641 0.08532 0.10172 0.87956 D14 -1.30750 0.00415 0.01706 0.08645 0.10351 -1.20400 D15 2.86373 -0.00054 0.01401 0.09277 0.10676 2.97048 D16 -1.22341 0.00320 0.01777 0.08229 0.10005 -1.12336 D17 2.97443 0.00697 0.01841 0.08342 0.10184 3.07627 D18 0.86247 0.00228 0.01536 0.08974 0.10509 0.96756 D19 2.86639 0.00182 0.02982 -0.02519 0.00465 2.87105 D20 0.78421 0.00094 0.02721 -0.02355 0.00364 0.78785 D21 -1.28959 -0.00016 0.03065 -0.02911 0.00156 -1.28803 D22 -1.28386 0.00332 0.02952 -0.03059 -0.00105 -1.28490 D23 2.91714 0.00244 0.02691 -0.02895 -0.00206 2.91508 D24 0.84334 0.00134 0.03035 -0.03451 -0.00414 0.83920 D25 0.71026 0.00131 0.03762 -0.04212 -0.00449 0.70577 D26 -1.37192 0.00043 0.03501 -0.04047 -0.00551 -1.37743 D27 2.83746 -0.00067 0.03845 -0.04604 -0.00759 2.82987 D28 -1.99405 -0.01582 0.00372 -0.02502 -0.02132 -2.01537 D29 2.16903 -0.00860 0.00355 -0.02014 -0.01668 2.15235 D30 0.17845 -0.00466 -0.00122 -0.01226 -0.01337 0.16509 D31 3.06986 -0.00071 0.00751 -0.03271 -0.02517 3.04468 D32 -0.07848 0.00036 0.00613 -0.01099 -0.00483 -0.08331 D33 -1.10881 0.00008 0.00769 -0.02484 -0.01717 -1.12598 D34 2.02605 0.00115 0.00632 -0.00312 0.00318 2.02922 D35 0.93525 0.00047 0.00629 -0.02757 -0.02127 0.91398 D36 -2.21308 0.00154 0.00492 -0.00585 -0.00092 -2.21400 D37 -2.48104 0.00187 -0.04476 0.10807 0.06327 -2.41777 D38 0.73153 0.00090 -0.05023 0.14645 0.09626 0.82779 D39 1.20155 -0.00059 -0.00645 0.03666 0.03018 1.23174 D40 -0.84644 -0.00048 -0.00934 0.04282 0.03349 -0.81296 D41 -2.99309 -0.00056 -0.00540 0.03274 0.02731 -2.96578 D42 -2.01369 0.00134 -0.00057 -0.00364 -0.00420 -2.01790 D43 2.22150 0.00145 -0.00346 0.00252 -0.00090 2.22060 D44 0.07485 0.00137 0.00048 -0.00756 -0.00707 0.06777 D45 1.03674 -0.00140 0.00089 -0.00330 -0.00240 1.03434 D46 -1.05310 -0.00164 0.00037 -0.00264 -0.00226 -1.05536 D47 3.13255 -0.00134 0.00102 -0.00384 -0.00282 3.12973 D48 3.13082 0.00007 0.00249 -0.01011 -0.00761 3.12322 D49 1.04098 -0.00017 0.00197 -0.00945 -0.00746 1.03352 D50 -1.05656 0.00013 0.00262 -0.01065 -0.00802 -1.06458 D51 -1.07939 0.00116 0.00074 0.00005 0.00077 -1.07862 D52 3.11395 0.00093 0.00021 0.00071 0.00091 3.11486 D53 1.01641 0.00123 0.00087 -0.00050 0.00035 1.01676 D54 0.93146 -0.00012 0.00195 0.02304 0.02501 0.95646 D55 3.01708 -0.00140 0.00246 0.02221 0.02470 3.04177 D56 -1.17547 -0.00052 0.00225 0.02542 0.02768 -1.14779 D57 -1.12799 0.00079 0.00074 0.02564 0.02637 -1.10162 D58 0.95763 -0.00048 0.00124 0.02481 0.02606 0.98369 D59 3.04826 0.00040 0.00104 0.02802 0.02905 3.07731 D60 3.07671 0.00128 0.00495 0.01126 0.01620 3.09292 D61 -1.12085 0.00001 0.00546 0.01044 0.01589 -1.10496 D62 0.96978 0.00089 0.00525 0.01364 0.01887 0.98866 D63 -3.00189 0.00203 0.01399 -0.07874 -0.06474 -3.06664 D64 -0.91391 0.00199 0.01548 -0.08167 -0.06620 -0.98011 D65 1.19595 0.00206 0.01610 -0.08750 -0.07140 1.12455 D66 -0.93494 0.00076 0.01405 -0.07698 -0.06294 -0.99787 D67 1.15304 0.00072 0.01554 -0.07991 -0.06439 1.08865 D68 -3.02028 0.00078 0.01616 -0.08574 -0.06960 -3.08988 D69 1.15019 -0.00293 0.01057 -0.06728 -0.05669 1.09350 D70 -3.04502 -0.00297 0.01206 -0.07022 -0.05815 -3.10316 D71 -0.93515 -0.00291 0.01268 -0.07605 -0.06335 -0.99850 Item Value Threshold Converged? Maximum Force 0.042429 0.002500 NO RMS Force 0.005563 0.001667 NO Maximum Displacement 0.418782 0.010000 NO RMS Displacement 0.113597 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518265 0.000000 3 C 2.512230 1.527555 0.000000 4 C 3.904491 2.560484 1.603167 0.000000 5 O 4.875174 3.665337 2.382776 1.241654 0.000000 6 O 4.130763 2.654871 2.416564 1.266990 2.297517 7 O 2.463605 1.449856 2.371984 3.013622 4.070216 8 C 3.419000 2.362247 3.401285 3.548756 4.678824 9 C 4.755571 3.566938 4.179280 3.912273 4.817570 10 O 3.563578 2.800045 4.102658 4.303002 5.511558 11 N 1.552970 2.635499 3.950087 5.154846 6.239735 12 C 2.462574 3.877995 4.942172 6.309446 7.286495 13 C 2.511285 3.041062 4.385586 5.248075 6.406348 14 C 2.530602 3.221490 4.637402 5.727765 6.845361 15 H 1.092059 2.138088 2.673313 4.067921 4.916213 16 H 1.093288 2.169380 2.846879 4.364842 5.198384 17 H 2.189531 1.088843 2.119234 2.581832 3.789227 18 H 2.663350 2.176726 1.099085 2.207716 2.699824 19 H 2.883243 2.172786 1.096607 2.231594 2.649417 20 H 4.981256 3.595075 3.840765 3.200794 3.974191 21 H 4.977984 3.946125 4.452101 4.382790 5.157178 22 H 5.555440 4.422987 5.157832 4.786578 5.702602 23 H 2.652620 4.132559 5.042857 6.531027 7.419690 24 H 2.666536 4.055772 4.909046 6.259794 7.161412 25 H 3.419380 4.722963 5.912034 7.200719 8.235834 26 H 2.674318 3.220462 4.295613 5.138537 6.211059 27 H 3.444947 4.082068 5.463308 6.314260 7.485766 28 H 2.749151 2.709732 4.115265 4.707671 5.923811 29 H 3.459887 4.215066 5.665257 6.713239 7.860539 30 H 2.708762 3.515659 4.735268 5.961806 6.977361 31 H 2.768239 2.902298 4.368610 5.209814 6.370624 6 7 8 9 10 6 O 0.000000 7 O 2.903831 0.000000 8 C 2.926952 1.360498 0.000000 9 C 3.262251 2.359656 1.506419 0.000000 10 O 3.511396 2.269304 1.221666 2.435253 0.000000 11 N 5.078868 3.220260 3.720799 5.184005 3.390983 12 C 6.395866 4.566293 5.197241 6.632917 4.875767 13 C 4.895004 3.770171 3.849610 5.347150 3.147375 14 C 5.521532 3.106231 3.361100 4.669833 3.018846 15 H 4.427733 3.384221 4.316276 5.645150 4.395198 16 H 4.762073 2.667062 3.819798 4.993170 4.159737 17 H 2.249249 2.055527 2.350312 3.607077 2.446025 18 H 3.093063 3.336352 4.347263 5.235930 4.877543 19 H 3.173082 2.530298 3.749877 4.318730 4.634216 20 H 2.548256 2.647511 2.080909 1.094736 3.050463 21 H 4.002244 2.554461 2.154829 1.095373 3.176198 22 H 3.942823 3.288964 2.142510 1.090997 2.602716 23 H 6.766936 4.664537 5.476215 6.809094 5.353603 24 H 6.428308 5.026471 5.715502 7.174155 5.408864 25 H 7.154068 5.281771 5.711117 7.150041 5.199846 26 H 4.895944 4.276648 4.496835 5.973867 3.910665 27 H 5.888610 4.648775 4.579583 6.040991 3.702422 28 H 4.146551 3.222580 3.002596 4.455455 2.182149 29 H 6.411472 4.126678 4.171641 5.445588 3.584863 30 H 5.939194 3.241848 3.773267 4.912154 3.738962 31 H 4.834901 2.465824 2.388799 3.667914 2.010927 11 12 13 14 15 11 N 0.000000 12 C 1.504110 0.000000 13 C 1.509385 2.463908 0.000000 14 C 1.509557 2.460250 2.454116 0.000000 15 H 2.104458 2.525769 2.742881 3.412818 0.000000 16 H 2.111220 2.653234 3.410267 2.657825 1.783729 17 H 2.879960 4.203273 2.704764 3.554134 2.571161 18 H 4.117092 4.855685 4.490367 5.091775 2.359672 19 H 4.374101 5.255959 5.096606 4.863457 3.172387 20 H 5.649419 7.095328 5.738594 5.387619 5.733105 21 H 5.467763 6.822490 5.898583 4.792947 5.935419 22 H 5.754432 7.223494 5.732484 5.116868 6.449350 23 H 2.118039 1.090940 3.403893 2.688673 2.816859 24 H 2.120820 1.090597 2.675179 3.402878 2.258568 25 H 2.122203 1.090713 2.691498 2.664233 3.545509 26 H 2.121252 2.703923 1.091223 3.396325 2.461429 27 H 2.113577 2.638620 1.091654 2.682617 3.673072 28 H 2.105363 3.390154 1.089493 2.617535 3.187109 29 H 2.114449 2.641489 2.677844 1.091613 4.197092 30 H 2.119913 2.691880 3.395103 1.090222 3.626607 31 H 2.111406 3.391206 2.629905 1.088270 3.750826 16 17 18 19 20 16 H 0.000000 17 H 3.089916 0.000000 18 H 3.063707 2.595031 0.000000 19 H 2.791498 3.026352 1.768056 0.000000 20 H 5.280233 3.564797 4.881624 4.026296 0.000000 21 H 4.974972 4.255755 5.542245 4.319531 1.778328 22 H 5.864860 4.282373 6.179423 5.380839 1.799969 23 H 2.376539 4.698359 4.989909 5.127935 7.291239 24 H 3.024840 4.284524 4.587460 5.325269 7.499603 25 H 3.635513 4.917807 5.871594 6.259999 7.713064 26 H 3.669058 2.793045 4.146786 5.113676 6.194470 27 H 4.207219 3.747458 5.565303 6.133181 6.545884 28 H 3.679341 2.139994 4.425562 4.879645 4.836320 29 H 3.629704 4.393061 6.058941 5.941314 6.234788 30 H 2.374530 4.120601 5.210665 4.715481 5.636932 31 H 3.037635 3.102498 5.003384 4.648528 4.439666 21 22 23 24 25 21 H 0.000000 22 H 1.802928 0.000000 23 H 6.827559 7.481705 0.000000 24 H 7.444353 7.806460 1.789455 0.000000 25 H 7.364617 7.612077 1.791966 1.791834 0.000000 26 H 6.573015 6.427897 3.682408 2.453777 3.073559 27 H 6.577101 6.289492 3.641523 2.958370 2.400491 28 H 5.124550 4.760393 4.202069 3.674861 3.654289 29 H 5.604864 5.727438 2.994948 3.632706 2.376666 30 H 4.795859 5.472072 2.458401 3.685178 3.023945 31 H 3.885304 4.046150 3.681597 4.208241 3.639790 26 27 28 29 30 26 H 0.000000 27 H 1.793950 0.000000 28 H 1.804598 1.802493 0.000000 29 H 3.675331 2.441627 2.974875 0.000000 30 H 4.213833 3.674842 3.605134 1.793726 0.000000 31 H 3.615257 2.994884 2.321932 1.797726 1.800602 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125908 -1.140318 -0.475479 2 6 0 -0.235325 -0.569320 -0.120323 3 6 0 -1.353347 -1.545987 -0.480284 4 6 0 -2.709267 -1.111327 0.256397 5 8 0 -3.688250 -1.798210 -0.077501 6 8 0 -2.578462 -0.131119 1.048449 7 8 0 -0.527796 0.645892 -0.855036 8 6 0 -0.646052 1.756566 -0.078266 9 6 0 -1.798711 2.609055 -0.540801 10 8 0 0.162302 2.048621 0.789913 11 7 0 2.390002 -0.391789 0.027998 12 6 0 3.576411 -1.267694 -0.267922 13 6 0 2.294233 -0.150308 1.514860 14 6 0 2.559282 0.936142 -0.669644 15 1 0 1.216112 -2.137148 -0.038690 16 1 0 1.259177 -1.204730 -1.558701 17 1 0 -0.341645 -0.340290 0.938837 18 1 0 -1.101177 -2.566071 -0.158064 19 1 0 -1.507485 -1.576210 -1.565584 20 1 0 -2.697747 2.045704 -0.270953 21 1 0 -1.778790 2.734329 -1.628805 22 1 0 -1.778358 3.574878 -0.033805 23 1 0 3.613936 -1.443342 -1.343975 24 1 0 3.453050 -2.211696 0.264099 25 1 0 4.480215 -0.756856 0.066501 26 1 0 2.122188 -1.109375 2.006142 27 1 0 3.241898 0.282467 1.840969 28 1 0 1.465428 0.538507 1.674894 29 1 0 3.500265 1.371996 -0.328758 30 1 0 2.587822 0.754521 -1.744253 31 1 0 1.713948 1.563506 -0.393677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0104530 0.4656618 0.3686002 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1011.0175319074 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.778813327 A.U. after 14 cycles Convg = 0.3208D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020326508 RMS 0.003354958 Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.96D-01 RLast= 4.24D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00222 0.00230 0.00243 0.00279 0.00338 Eigenvalues --- 0.01290 0.01380 0.01486 0.01639 0.02326 Eigenvalues --- 0.02507 0.03282 0.03789 0.04258 0.04520 Eigenvalues --- 0.04609 0.04766 0.04959 0.05137 0.05504 Eigenvalues --- 0.05840 0.05873 0.05908 0.06035 0.06057 Eigenvalues --- 0.06087 0.06320 0.07726 0.08380 0.08464 Eigenvalues --- 0.09160 0.09306 0.12663 0.13094 0.14673 Eigenvalues --- 0.15010 0.15594 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16041 0.16224 0.16653 0.17479 0.20933 Eigenvalues --- 0.23014 0.24651 0.25034 0.25691 0.25910 Eigenvalues --- 0.26940 0.28721 0.30261 0.31134 0.31429 Eigenvalues --- 0.32290 0.33734 0.34073 0.34143 0.34217 Eigenvalues --- 0.34293 0.34365 0.34379 0.34389 0.34393 Eigenvalues --- 0.34397 0.34406 0.34464 0.34481 0.34545 Eigenvalues --- 0.34626 0.34679 0.35166 0.35481 0.37172 Eigenvalues --- 0.41824 0.48625 0.66197 0.77944 0.93837 Eigenvalues --- 0.94576 1.030621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.51614 -0.05521 0.45367 0.08540 Cosine: 0.886 > 0.710 Length: 0.790 GDIIS step was calculated using 4 of the last 7 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.07660521 RMS(Int)= 0.00249643 Iteration 2 RMS(Cart)= 0.00385268 RMS(Int)= 0.00004831 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00004801 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004801 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86911 0.00677 0.00463 -0.00247 0.00216 2.87127 R2 2.93469 0.00428 -0.00582 0.00635 0.00053 2.93522 R3 2.06369 0.00020 0.00059 -0.00062 -0.00003 2.06366 R4 2.06601 0.00038 0.00043 0.00004 0.00047 2.06648 R5 2.88666 -0.00314 -0.00099 0.00181 0.00082 2.88748 R6 2.73983 0.00439 -0.01243 0.01402 0.00159 2.74142 R7 2.05762 0.00149 0.00145 -0.00009 0.00137 2.05898 R8 3.02955 -0.00281 -0.01864 0.01764 -0.00100 3.02855 R9 2.07697 -0.00026 -0.00024 0.00019 -0.00005 2.07692 R10 2.07229 -0.00111 0.00088 -0.00192 -0.00104 2.07124 R11 2.34639 -0.00726 0.00316 -0.00569 -0.00253 2.34386 R12 2.39426 -0.00519 -0.00150 -0.00062 -0.00213 2.39214 R13 2.57097 0.00451 -0.01050 0.01237 0.00188 2.57284 R14 2.84672 -0.00398 -0.00241 0.00002 -0.00239 2.84433 R15 2.30861 -0.00316 0.00063 -0.00243 -0.00179 2.30682 R16 2.06875 0.00133 0.00020 0.00068 0.00089 2.06964 R17 2.06996 -0.00085 0.00035 -0.00067 -0.00033 2.06963 R18 2.06169 -0.00010 -0.00021 -0.00002 -0.00023 2.06146 R19 2.84236 -0.00133 -0.00148 0.00114 -0.00034 2.84202 R20 2.85232 0.00123 -0.00186 0.00309 0.00123 2.85356 R21 2.85265 -0.00027 -0.00309 0.00337 0.00028 2.85292 R22 2.06158 0.00024 0.00039 -0.00016 0.00024 2.06182 R23 2.06093 0.00025 0.00029 -0.00014 0.00015 2.06108 R24 2.06115 0.00056 0.00038 0.00009 0.00047 2.06162 R25 2.06211 0.00022 0.00029 -0.00030 -0.00001 2.06210 R26 2.06293 0.00006 0.00028 -0.00010 0.00018 2.06311 R27 2.05884 -0.00020 0.00150 -0.00166 -0.00015 2.05869 R28 2.06285 0.00025 0.00026 -0.00002 0.00025 2.06310 R29 2.06022 0.00072 0.00022 0.00017 0.00039 2.06061 R30 2.05653 -0.00287 -0.00060 0.00002 -0.00058 2.05595 A1 2.06313 0.02033 0.00484 0.00069 0.00555 2.06868 A2 1.90052 -0.00711 -0.00682 0.00265 -0.00412 1.89641 A3 1.94251 -0.00471 -0.00214 0.00147 -0.00046 1.94205 A4 1.81632 -0.00531 0.00326 -0.00246 0.00074 1.81705 A5 1.82388 -0.00587 0.00684 -0.00599 0.00089 1.82477 A6 1.90968 0.00230 -0.00668 0.00359 -0.00293 1.90675 A7 1.93973 -0.00414 -0.00229 -0.00014 -0.00241 1.93732 A8 1.95794 0.00738 0.00149 -0.00191 -0.00043 1.95750 A9 1.97599 0.00217 -0.00701 0.01012 0.00313 1.97912 A10 1.84298 -0.00329 0.00169 0.00404 0.00573 1.84871 A11 1.86737 -0.00105 0.00012 -0.00612 -0.00587 1.86150 A12 1.87228 -0.00171 0.00654 -0.00674 -0.00015 1.87213 A13 1.91494 -0.00495 0.00328 -0.00240 0.00087 1.91581 A14 1.93521 0.00110 -0.00538 0.00853 0.00316 1.93837 A15 1.93233 0.00177 0.00038 -0.00271 -0.00233 1.93001 A16 1.88701 0.00254 0.00297 0.00043 0.00337 1.89038 A17 1.92130 0.00001 -0.00097 -0.00561 -0.00657 1.91473 A18 1.87215 -0.00032 -0.00038 0.00186 0.00152 1.87368 A19 1.97501 0.00513 0.00228 0.00189 0.00424 1.97925 A20 1.99292 -0.00098 0.00413 -0.00286 0.00133 1.99425 A21 2.31515 -0.00413 -0.00647 0.00081 -0.00560 2.30955 A22 1.99595 0.01149 0.01273 0.00205 0.01478 2.01073 A23 1.93178 0.00384 0.00387 0.00126 0.00527 1.93705 A24 2.14527 0.00017 0.00272 -0.00179 0.00107 2.14635 A25 2.20088 -0.00353 -0.00549 0.00141 -0.00392 2.19695 A26 1.83535 0.00167 0.01246 -0.00980 0.00272 1.83807 A27 1.93455 -0.00130 0.00026 -0.00081 -0.00049 1.93405 A28 1.92199 0.00128 -0.00176 0.00343 0.00170 1.92368 A29 1.89508 -0.00027 -0.00318 0.00279 -0.00030 1.89478 A30 1.93513 -0.00105 -0.00367 0.00175 -0.00189 1.93324 A31 1.93906 -0.00028 -0.00364 0.00205 -0.00157 1.93749 A32 1.87296 -0.00097 -0.00058 0.00096 0.00032 1.87328 A33 1.92286 0.00046 0.00424 -0.00198 0.00229 1.92514 A34 1.94492 0.00215 0.00410 -0.00680 -0.00267 1.94225 A35 1.91455 -0.00012 -0.00272 0.00070 -0.00199 1.91255 A36 1.91017 -0.00259 -0.00577 0.00187 -0.00390 1.90627 A37 1.89825 0.00098 0.00036 0.00525 0.00574 1.90399 A38 1.89120 0.00152 0.00266 0.00016 0.00284 1.89404 A39 1.89533 0.00136 0.00214 0.00049 0.00264 1.89797 A40 1.89710 0.00103 0.00217 -0.00019 0.00200 1.89910 A41 1.92378 -0.00117 -0.00192 0.00005 -0.00185 1.92192 A42 1.92765 -0.00131 -0.00213 -0.00045 -0.00256 1.92509 A43 1.92789 -0.00130 -0.00279 -0.00004 -0.00282 1.92507 A44 1.88903 0.00095 0.00249 -0.00104 0.00149 1.89051 A45 1.87823 0.00159 0.00216 0.00126 0.00344 1.88167 A46 1.86932 0.00383 0.00702 0.00026 0.00733 1.87665 A47 1.92922 -0.00141 -0.00212 -0.00100 -0.00310 1.92613 A48 1.94937 -0.00165 -0.00378 -0.00071 -0.00443 1.94494 A49 1.94536 -0.00288 -0.00527 0.00129 -0.00395 1.94141 A50 1.87925 0.00061 0.00240 0.00090 0.00332 1.88257 A51 1.88801 0.00074 0.00400 -0.00278 0.00129 1.88930 A52 1.87844 0.00317 0.00586 -0.00088 0.00504 1.88348 A53 1.93024 -0.00112 -0.00172 -0.00110 -0.00277 1.92747 A54 1.93930 -0.00229 -0.00763 0.00534 -0.00228 1.93702 A55 1.94585 -0.00083 -0.00250 -0.00162 -0.00402 1.94183 D1 -2.97002 0.00103 0.03034 -0.05046 -0.02009 -2.99011 D2 1.25432 0.00311 0.02878 -0.05421 -0.02544 1.22888 D3 -0.86778 -0.00181 0.02420 -0.05140 -0.02724 -0.89502 D4 -0.90416 0.00215 0.03242 -0.05115 -0.01863 -0.92279 D5 -2.96300 0.00424 0.03086 -0.05490 -0.02398 -2.98698 D6 1.19808 -0.00069 0.02627 -0.05209 -0.02578 1.17229 D7 1.20244 -0.00263 0.01879 -0.04402 -0.02525 1.17719 D8 -0.85640 -0.00054 0.01724 -0.04777 -0.03059 -0.88700 D9 -2.97851 -0.00547 0.01265 -0.04496 -0.03240 -3.01091 D10 2.98926 -0.00163 -0.01146 0.00035 -0.01108 2.97818 D11 0.90570 -0.00117 -0.01022 0.00005 -0.01016 0.89554 D12 -1.20301 -0.00415 -0.01651 -0.00073 -0.01719 -1.22019 D13 0.87956 -0.00079 -0.00816 -0.00158 -0.00974 0.86982 D14 -1.20400 -0.00034 -0.00693 -0.00187 -0.00882 -1.21282 D15 2.97048 -0.00331 -0.01322 -0.00266 -0.01585 2.95463 D16 -1.12336 0.00111 -0.00492 -0.00219 -0.00715 -1.13050 D17 3.07627 0.00157 -0.00368 -0.00249 -0.00623 3.07004 D18 0.96756 -0.00141 -0.00998 -0.00327 -0.01326 0.95431 D19 2.87105 0.00028 0.03438 0.10325 0.13766 3.00871 D20 0.78785 -0.00039 0.03201 0.09891 0.13092 0.91877 D21 -1.28803 -0.00185 0.03562 0.09285 0.12849 -1.15954 D22 -1.28490 0.00481 0.03596 0.10338 0.13937 -1.14554 D23 2.91508 0.00414 0.03360 0.09905 0.13263 3.04771 D24 0.83920 0.00268 0.03720 0.09298 0.13020 0.96940 D25 0.70577 0.00089 0.04434 0.09488 0.13921 0.84498 D26 -1.37743 0.00022 0.04197 0.09054 0.13247 -1.24496 D27 2.82987 -0.00123 0.04558 0.08448 0.13004 2.95991 D28 -2.01537 -0.01225 0.00173 -0.04523 -0.04348 -2.05885 D29 2.15235 -0.00929 0.00261 -0.04656 -0.04399 2.10836 D30 0.16509 -0.00581 -0.00144 -0.03849 -0.03990 0.12519 D31 3.04468 0.00053 0.01646 -0.01331 0.00316 3.04784 D32 -0.08331 -0.00028 0.00808 -0.00300 0.00509 -0.07822 D33 -1.12598 0.00048 0.01372 -0.00409 0.00963 -1.11635 D34 2.02922 -0.00033 0.00534 0.00622 0.01156 2.04078 D35 0.91398 0.00157 0.01446 -0.00470 0.00975 0.92373 D36 -2.21400 0.00076 0.00608 0.00561 0.01168 -2.20232 D37 -2.41777 -0.00091 -0.05978 0.06938 0.00946 -2.40832 D38 0.82779 -0.00545 -0.07860 0.06052 -0.01794 0.80985 D39 1.23174 -0.00227 -0.01751 0.01187 -0.00571 1.22602 D40 -0.81296 -0.00225 -0.02118 0.01453 -0.00666 -0.81961 D41 -2.96578 -0.00189 -0.01554 0.01009 -0.00550 -2.97128 D42 -2.01790 0.00274 0.00218 0.02084 0.02304 -1.99486 D43 2.22060 0.00276 -0.00148 0.02350 0.02209 2.24269 D44 0.06777 0.00313 0.00415 0.01906 0.02325 0.09102 D45 1.03434 0.00026 0.00147 -0.01233 -0.01087 1.02347 D46 -1.05536 -0.00000 0.00096 -0.01276 -0.01181 -1.06717 D47 3.12973 0.00017 0.00177 -0.01289 -0.01113 3.11859 D48 3.12322 0.00017 0.00469 -0.01375 -0.00905 3.11417 D49 1.03352 -0.00008 0.00418 -0.01419 -0.00999 1.02352 D50 -1.06458 0.00008 0.00499 -0.01431 -0.00932 -1.07389 D51 -1.07862 -0.00027 0.00017 -0.00577 -0.00561 -1.08423 D52 3.11486 -0.00053 -0.00034 -0.00620 -0.00655 3.10831 D53 1.01676 -0.00036 0.00047 -0.00633 -0.00587 1.01089 D54 0.95646 -0.00147 -0.00919 0.00783 -0.00137 0.95509 D55 3.04177 -0.00173 -0.00908 0.00677 -0.00231 3.03947 D56 -1.14779 -0.00218 -0.01019 0.00911 -0.00108 -1.14887 D57 -1.10162 -0.00049 -0.00935 0.00743 -0.00193 -1.10355 D58 0.98369 -0.00076 -0.00923 0.00637 -0.00286 0.98083 D59 3.07731 -0.00121 -0.01035 0.00871 -0.00164 3.07568 D60 3.09292 0.00213 -0.00101 0.00155 0.00053 3.09345 D61 -1.10496 0.00187 -0.00090 0.00049 -0.00040 -1.10536 D62 0.98866 0.00142 -0.00201 0.00283 0.00083 0.98949 D63 -3.06664 0.00176 0.04154 -0.05506 -0.01353 -3.08016 D64 -0.98011 0.00118 0.04316 -0.05740 -0.01425 -0.99436 D65 1.12455 0.00240 0.04599 -0.06140 -0.01545 1.10910 D66 -0.99787 0.00023 0.03960 -0.05687 -0.01723 -1.01511 D67 1.08865 -0.00035 0.04122 -0.05921 -0.01796 1.07069 D68 -3.08988 0.00087 0.04405 -0.06320 -0.01916 -3.10903 D69 1.09350 -0.00085 0.03320 -0.05174 -0.01853 1.07497 D70 -3.10316 -0.00144 0.03482 -0.05408 -0.01925 -3.12242 D71 -0.99850 -0.00021 0.03765 -0.05808 -0.02045 -1.01896 Item Value Threshold Converged? Maximum Force 0.020327 0.002500 NO RMS Force 0.003355 0.001667 NO Maximum Displacement 0.496857 0.010000 NO RMS Displacement 0.076382 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519410 0.000000 3 C 2.511455 1.527989 0.000000 4 C 3.919638 2.561177 1.602637 0.000000 5 O 4.884484 3.666801 2.384506 1.240315 0.000000 6 O 4.160685 2.656715 2.416221 1.265865 2.292435 7 O 2.464899 1.450698 2.378140 2.928457 4.009981 8 C 3.449916 2.374976 3.395778 3.449016 4.596314 9 C 4.773146 3.575024 4.164923 3.760651 4.682209 10 O 3.620398 2.811950 4.090057 4.224742 5.439535 11 N 1.553253 2.641088 3.954159 5.185337 6.262775 12 C 2.462953 3.880855 4.941666 6.344567 7.311936 13 C 2.514053 3.046309 4.401930 5.331025 6.481298 14 C 2.528651 3.234512 4.639093 5.716744 6.828986 15 H 1.092043 2.136052 2.676257 4.127554 4.966081 16 H 1.093535 2.170247 2.833416 4.329571 5.158248 17 H 2.193279 1.089567 2.115721 2.636242 3.828950 18 H 2.717866 2.179367 1.099060 2.209783 2.701491 19 H 2.818176 2.171074 1.096055 2.225844 2.649489 20 H 4.990903 3.601507 3.815950 3.036595 3.823312 21 H 4.986452 3.953770 4.449245 4.222122 5.014509 22 H 5.584391 4.433477 5.140643 4.641018 5.564081 23 H 2.650115 4.135178 5.032430 6.532614 7.409577 24 H 2.675115 4.061012 4.918481 6.329614 7.222591 25 H 3.420754 4.729011 5.915278 7.243162 8.268510 26 H 2.678357 3.220348 4.313788 5.253710 6.317389 27 H 3.448697 4.089676 5.479453 6.395888 7.560340 28 H 2.758997 2.724490 4.142478 4.792845 6.002600 29 H 3.460773 4.224082 5.667344 6.710887 7.852546 30 H 2.713907 3.542224 4.742932 5.933304 6.942193 31 H 2.762379 2.913413 4.367720 5.186676 6.344815 6 7 8 9 10 6 O 0.000000 7 O 2.751434 0.000000 8 C 2.741092 1.361491 0.000000 9 C 2.987305 2.363663 1.505153 0.000000 10 O 3.380292 2.270032 1.220718 2.430876 0.000000 11 N 5.132596 3.213195 3.765516 5.217392 3.485026 12 C 6.461426 4.566442 5.245551 6.669315 4.974098 13 C 5.023681 3.748976 3.869480 5.369203 3.192830 14 C 5.512643 3.105939 3.436982 4.728984 3.176398 15 H 4.518848 3.385146 4.337195 5.656090 4.431949 16 H 4.728740 2.679793 3.861793 5.014708 4.238095 17 H 2.350226 2.056676 2.365916 3.628235 2.442215 18 H 3.098820 3.351692 4.324716 5.198284 4.839330 19 H 3.164589 2.592539 3.811953 4.396377 4.677939 20 H 2.252762 2.651695 2.082230 1.095205 3.041880 21 H 3.718455 2.561434 2.153231 1.095200 3.177654 22 H 3.685550 3.293077 2.142527 1.090876 2.599392 23 H 6.790207 4.676714 5.538012 6.854926 5.471149 24 H 6.537934 5.029921 5.753525 7.203445 5.479654 25 H 7.230067 5.278075 5.763348 7.192341 5.310564 26 H 5.071275 4.255202 4.500816 5.982160 3.919143 27 H 6.016569 4.630402 4.609134 6.073726 3.768499 28 H 4.272583 3.201352 3.015785 4.477882 2.203232 29 H 6.415369 4.116648 4.233684 5.497474 3.729949 30 H 5.903211 3.275140 3.877302 4.997161 3.915315 31 H 4.804752 2.445756 2.462927 3.720769 2.190029 11 12 13 14 15 11 N 0.000000 12 C 1.503932 0.000000 13 C 1.510038 2.462568 0.000000 14 C 1.509703 2.456827 2.459805 0.000000 15 H 2.105267 2.522479 2.750981 3.410751 0.000000 16 H 2.112333 2.658266 3.412929 2.650052 1.782066 17 H 2.900321 4.212954 2.725856 3.595601 2.562008 18 H 4.162164 4.913941 4.512835 5.135752 2.418790 19 H 4.319880 5.173653 5.067869 4.825749 3.089472 20 H 5.681856 7.123837 5.777217 5.441345 5.737009 21 H 5.477019 6.838004 5.895354 4.812826 5.942391 22 H 5.808239 7.283064 5.768960 5.208925 6.468276 23 H 2.120061 1.091066 3.404485 2.689634 2.803602 24 H 2.122656 1.090677 2.670884 3.401663 2.265170 25 H 2.123697 1.090963 2.695885 2.658991 3.546645 26 H 2.122913 2.704475 1.091218 3.401219 2.472865 27 H 2.116770 2.638683 1.091750 2.692554 3.680021 28 H 2.111330 3.392644 1.089411 2.631422 3.201566 29 H 2.117139 2.648362 2.678355 1.091744 4.199549 30 H 2.121141 2.680258 3.400433 1.090427 3.624522 31 H 2.115037 3.391197 2.650756 1.087964 3.750746 16 17 18 19 20 16 H 0.000000 17 H 3.094476 0.000000 18 H 3.135423 2.540163 0.000000 19 H 2.702276 3.033592 1.768582 0.000000 20 H 5.281979 3.594088 4.817431 4.097544 0.000000 21 H 4.988701 4.274499 5.537154 4.411154 1.778377 22 H 5.901870 4.303359 6.129862 5.455377 1.799084 23 H 2.379639 4.707223 5.054319 5.029580 7.318357 24 H 3.041190 4.285609 4.651248 5.245824 7.523499 25 H 3.637305 4.937218 5.927889 6.184536 7.751956 26 H 3.674747 2.793147 4.163953 5.077639 6.218887 27 H 4.211596 3.772826 5.590062 6.102408 6.595899 28 H 3.687931 2.178981 4.438978 4.886319 4.885648 29 H 3.629346 4.428781 6.101754 5.902553 6.286414 30 H 2.373450 4.169459 5.275841 4.678760 5.703756 31 H 3.017337 3.156901 5.030189 4.628561 4.494829 21 22 23 24 25 21 H 0.000000 22 H 1.801714 0.000000 23 H 6.855727 7.554001 0.000000 24 H 7.460302 7.851812 1.788469 0.000000 25 H 7.377851 7.682581 1.790680 1.790348 0.000000 26 H 6.565925 6.443433 3.681675 2.451345 3.081624 27 H 6.578165 6.342600 3.645479 2.950524 2.406838 28 H 5.120613 4.792138 4.208804 3.674650 3.659448 29 H 5.614095 5.815794 3.010585 3.637074 2.381550 30 H 4.848348 5.590526 2.450019 3.678969 3.004089 31 H 3.885055 4.135159 3.679313 4.212423 3.642436 26 27 28 29 30 26 H 0.000000 27 H 1.792098 0.000000 28 H 1.801809 1.800078 0.000000 29 H 3.677849 2.447425 2.975601 0.000000 30 H 4.218216 3.679953 3.624309 1.792279 0.000000 31 H 3.633370 3.022123 2.354040 1.796173 1.798048 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174143 -1.148946 -0.405736 2 6 0 -0.196640 -0.604327 -0.041109 3 6 0 -1.290384 -1.627974 -0.342142 4 6 0 -2.692931 -1.107511 0.232685 5 8 0 -3.649597 -1.837965 -0.066664 6 8 0 -2.617995 -0.026387 0.886878 7 8 0 -0.536984 0.578999 -0.808200 8 6 0 -0.727885 1.710222 -0.075024 9 6 0 -1.918674 2.482646 -0.575892 10 8 0 0.035607 2.066130 0.808471 11 7 0 2.430408 -0.338232 0.015141 12 6 0 3.632041 -1.200761 -0.256768 13 6 0 2.369721 -0.004212 1.486522 14 6 0 2.547580 0.941440 -0.777268 15 1 0 1.306408 -2.117086 0.081878 16 1 0 1.276867 -1.273027 -1.487341 17 1 0 -0.292908 -0.345246 1.012820 18 1 0 -1.063949 -2.596782 0.124841 19 1 0 -1.373324 -1.796954 -1.421912 20 1 0 -2.790888 1.880332 -0.300330 21 1 0 -1.890602 2.576923 -1.666665 22 1 0 -1.959583 3.463146 -0.099494 23 1 0 3.643509 -1.454568 -1.317840 24 1 0 3.556223 -2.107245 0.344994 25 1 0 4.531937 -0.644217 0.009021 26 1 0 2.235650 -0.932791 2.043769 27 1 0 3.314060 0.470210 1.760506 28 1 0 1.529967 0.673797 1.634622 29 1 0 3.476934 1.433310 -0.483552 30 1 0 2.570508 0.685911 -1.837084 31 1 0 1.686275 1.562236 -0.539717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0426142 0.4610995 0.3661055 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1012.0346705997 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -708.780559461 A.U. after 14 cycles Convg = 0.3769D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006719600 RMS 0.001777655 Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.64D-01 RLast= 4.24D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00228 0.00233 0.00278 0.00337 0.00511 Eigenvalues --- 0.01168 0.01387 0.01492 0.01704 0.02269 Eigenvalues --- 0.03062 0.03309 0.03736 0.04257 0.04597 Eigenvalues --- 0.04676 0.04851 0.04915 0.05098 0.05441 Eigenvalues --- 0.05791 0.05843 0.05881 0.06006 0.06013 Eigenvalues --- 0.06064 0.06229 0.07720 0.08378 0.09047 Eigenvalues --- 0.09294 0.09384 0.12749 0.13201 0.14727 Eigenvalues --- 0.14986 0.15109 0.15923 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16039 0.16126 0.16601 0.17596 0.20875 Eigenvalues --- 0.22954 0.24481 0.25095 0.25690 0.25756 Eigenvalues --- 0.26935 0.28418 0.29256 0.31121 0.31318 Eigenvalues --- 0.31696 0.33578 0.34066 0.34136 0.34217 Eigenvalues --- 0.34235 0.34319 0.34367 0.34386 0.34392 Eigenvalues --- 0.34398 0.34401 0.34409 0.34467 0.34523 Eigenvalues --- 0.34586 0.34632 0.34953 0.35409 0.35775 Eigenvalues --- 0.41841 0.50741 0.65533 0.78374 0.93722 Eigenvalues --- 0.94590 1.028181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.51117 0.30096 -0.10452 0.24148 -0.13843 DIIS coeff's: 0.12705 0.11873 -0.05644 Cosine: 0.750 > 0.490 Length: 0.791 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.06785779 RMS(Int)= 0.00234612 Iteration 2 RMS(Cart)= 0.00335988 RMS(Int)= 0.00029474 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00029471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029471 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87127 0.00080 0.00802 -0.00693 0.00109 2.87236 R2 2.93522 0.00178 -0.01025 0.00747 -0.00278 2.93245 R3 2.06366 0.00047 0.00096 -0.00021 0.00075 2.06441 R4 2.06648 0.00004 0.00057 0.00031 0.00088 2.06736 R5 2.88748 -0.00041 0.00254 -0.00295 -0.00041 2.88707 R6 2.74142 0.00129 -0.01937 0.01594 -0.00343 2.73799 R7 2.05898 0.00100 0.00198 0.00186 0.00384 2.06282 R8 3.02855 -0.00171 -0.02887 0.01817 -0.01071 3.01784 R9 2.07692 -0.00055 -0.00026 -0.00031 -0.00057 2.07635 R10 2.07124 -0.00018 0.00143 -0.00182 -0.00039 2.07085 R11 2.34386 -0.00600 0.00755 -0.00981 -0.00226 2.34159 R12 2.39214 -0.00418 0.00062 -0.00440 -0.00378 2.38835 R13 2.57284 0.00367 -0.01580 0.01649 0.00070 2.57354 R14 2.84433 -0.00339 -0.00312 -0.00148 -0.00460 2.83973 R15 2.30682 -0.00090 0.00270 -0.00523 -0.00253 2.30429 R16 2.06964 0.00068 -0.00010 0.00227 0.00218 2.07181 R17 2.06963 -0.00027 0.00089 -0.00079 0.00010 2.06972 R18 2.06146 0.00020 -0.00033 -0.00004 -0.00037 2.06109 R19 2.84202 -0.00130 -0.00152 -0.00218 -0.00370 2.83832 R20 2.85356 -0.00008 -0.00402 0.00369 -0.00034 2.85322 R21 2.85292 -0.00100 -0.00421 0.00040 -0.00380 2.84912 R22 2.06182 0.00020 0.00050 0.00022 0.00072 2.06253 R23 2.06108 0.00020 0.00055 -0.00004 0.00051 2.06159 R24 2.06162 0.00046 0.00054 0.00065 0.00119 2.06281 R25 2.06210 0.00027 0.00046 -0.00013 0.00034 2.06244 R26 2.06311 0.00005 0.00039 0.00008 0.00048 2.06359 R27 2.05869 0.00096 0.00169 0.00076 0.00245 2.06114 R28 2.06310 0.00017 0.00050 0.00012 0.00062 2.06372 R29 2.06061 0.00043 0.00025 0.00059 0.00085 2.06145 R30 2.05595 -0.00152 -0.00031 -0.00158 -0.00189 2.05407 A1 2.06868 0.00506 0.00569 -0.00229 0.00341 2.07209 A2 1.89641 -0.00206 -0.00909 0.00004 -0.00888 1.88753 A3 1.94205 -0.00192 -0.00464 0.00239 -0.00189 1.94016 A4 1.81705 -0.00095 0.00651 -0.00055 0.00587 1.82292 A5 1.82477 -0.00053 0.01174 -0.00272 0.00906 1.83384 A6 1.90675 0.00036 -0.01181 0.00341 -0.00791 1.89885 A7 1.93732 -0.00159 -0.00265 -0.00715 -0.00963 1.92770 A8 1.95750 -0.00250 0.00142 -0.01992 -0.01838 1.93913 A9 1.97912 0.00002 -0.01493 0.00639 -0.00845 1.97067 A10 1.84871 0.00285 0.00454 0.01769 0.02214 1.87085 A11 1.86150 -0.00002 0.00070 -0.00028 0.00073 1.86222 A12 1.87213 0.00162 0.01150 0.00527 0.01677 1.88890 A13 1.91581 0.00402 0.01109 0.00148 0.01259 1.92841 A14 1.93837 -0.00079 -0.00862 0.00509 -0.00343 1.93494 A15 1.93001 -0.00133 -0.00077 -0.00286 -0.00352 1.92648 A16 1.89038 -0.00240 -0.00011 -0.00299 -0.00315 1.88723 A17 1.91473 -0.00055 0.00006 -0.00478 -0.00467 1.91006 A18 1.87368 0.00094 -0.00227 0.00397 0.00182 1.87549 A19 1.97925 0.00261 -0.00021 0.00672 0.00452 1.98377 A20 1.99425 0.00200 0.00676 -0.00182 0.00295 1.99720 A21 2.30955 -0.00455 -0.00662 -0.00321 -0.01184 2.29771 A22 2.01073 0.00672 0.02493 0.00296 0.02789 2.03862 A23 1.93705 0.00633 0.00645 0.00932 0.01584 1.95289 A24 2.14635 -0.00575 0.00340 -0.01092 -0.00746 2.13889 A25 2.19695 -0.00054 -0.00989 0.00312 -0.00669 2.19026 A26 1.83807 -0.00004 0.01572 -0.00372 0.01216 1.85024 A27 1.93405 -0.00054 0.00156 -0.00218 -0.00051 1.93355 A28 1.92368 0.00050 -0.00105 0.00045 -0.00053 1.92315 A29 1.89478 0.00041 -0.00373 0.00175 -0.00176 1.89302 A30 1.93324 0.00009 -0.00525 0.00174 -0.00339 1.92985 A31 1.93749 -0.00040 -0.00698 0.00172 -0.00524 1.93225 A32 1.87328 -0.00037 0.00091 0.00075 0.00156 1.87483 A33 1.92514 0.00046 0.00294 0.00488 0.00784 1.93299 A34 1.94225 0.00091 0.00778 -0.00988 -0.00213 1.94011 A35 1.91255 0.00008 -0.00381 0.00043 -0.00333 1.90922 A36 1.90627 -0.00085 -0.00707 -0.00241 -0.00943 1.89685 A37 1.90399 -0.00025 -0.00125 0.00613 0.00506 1.90905 A38 1.89404 0.00116 0.00462 0.00164 0.00635 1.90038 A39 1.89797 0.00090 0.00441 0.00028 0.00477 1.90274 A40 1.89910 0.00075 0.00453 -0.00109 0.00352 1.90262 A41 1.92192 -0.00085 -0.00377 0.00003 -0.00365 1.91828 A42 1.92509 -0.00095 -0.00443 -0.00059 -0.00493 1.92016 A43 1.92507 -0.00092 -0.00553 -0.00024 -0.00569 1.91938 A44 1.89051 0.00068 0.00537 -0.00201 0.00349 1.89401 A45 1.88167 0.00111 0.00545 -0.00003 0.00557 1.88724 A46 1.87665 0.00206 0.00718 0.00966 0.01693 1.89358 A47 1.92613 -0.00094 -0.00323 -0.00302 -0.00605 1.92008 A48 1.94494 -0.00083 -0.00607 -0.00186 -0.00783 1.93710 A49 1.94141 -0.00185 -0.00864 -0.00232 -0.01086 1.93055 A50 1.88257 0.00058 0.00538 -0.00079 0.00474 1.88731 A51 1.88930 0.00086 0.00718 -0.00235 0.00505 1.89435 A52 1.88348 0.00150 0.00824 0.00260 0.01099 1.89447 A53 1.92747 -0.00077 -0.00358 -0.00098 -0.00434 1.92313 A54 1.93702 -0.00146 -0.01333 0.00461 -0.00864 1.92838 A55 1.94183 -0.00056 -0.00397 -0.00311 -0.00684 1.93499 D1 -2.99011 0.00115 0.03128 -0.01842 0.01299 -2.97711 D2 1.22888 0.00025 0.02641 -0.02293 0.00341 1.23230 D3 -0.89502 0.00000 0.02096 -0.01952 0.00136 -0.89366 D4 -0.92279 0.00167 0.03632 -0.02067 0.01594 -0.90685 D5 -2.98698 0.00077 0.03146 -0.02518 0.00636 -2.98062 D6 1.17229 0.00052 0.02600 -0.02177 0.00431 1.17661 D7 1.17719 -0.00041 0.01433 -0.01494 -0.00061 1.17658 D8 -0.88700 -0.00131 0.00947 -0.01945 -0.01020 -0.89719 D9 -3.01091 -0.00157 0.00401 -0.01604 -0.01224 -3.02315 D10 2.97818 -0.00025 -0.01783 0.00566 -0.01209 2.96610 D11 0.89554 -0.00038 -0.01542 0.00194 -0.01347 0.88207 D12 -1.22019 -0.00099 -0.02137 -0.00252 -0.02382 -1.24401 D13 0.86982 0.00005 -0.01476 0.00745 -0.00729 0.86253 D14 -1.21282 -0.00008 -0.01235 0.00372 -0.00867 -1.22149 D15 2.95463 -0.00069 -0.01830 -0.00073 -0.01903 2.93561 D16 -1.13050 0.00024 -0.00949 0.00497 -0.00454 -1.13504 D17 3.07004 0.00011 -0.00708 0.00125 -0.00592 3.06412 D18 0.95431 -0.00050 -0.01303 -0.00321 -0.01627 0.93804 D19 3.00871 -0.00123 -0.02122 0.00241 -0.01870 2.99000 D20 0.91877 -0.00035 -0.02273 0.00195 -0.02077 0.89800 D21 -1.15954 -0.00015 -0.01423 -0.00444 -0.01857 -1.17811 D22 -1.14554 -0.00339 -0.01798 -0.01478 -0.03279 -1.17833 D23 3.04771 -0.00251 -0.01949 -0.01524 -0.03486 3.01285 D24 0.96940 -0.00231 -0.01098 -0.02163 -0.03265 0.93675 D25 0.84498 -0.00027 -0.00205 -0.00087 -0.00290 0.84208 D26 -1.24496 0.00062 -0.00356 -0.00134 -0.00496 -1.24992 D27 2.95991 0.00081 0.00494 -0.00772 -0.00276 2.95715 D28 -2.05885 -0.00333 0.00636 -0.05241 -0.04611 -2.10496 D29 2.10836 -0.00179 0.00580 -0.04356 -0.03776 2.07060 D30 0.12519 -0.00381 -0.00345 -0.05381 -0.05720 0.06798 D31 3.04784 0.00098 0.01704 0.02206 0.03904 3.08688 D32 -0.07822 -0.00242 0.00752 -0.07387 -0.06626 -0.14448 D33 -1.11635 0.00095 0.01330 0.02733 0.04052 -1.07582 D34 2.04078 -0.00244 0.00379 -0.06860 -0.06478 1.97600 D35 0.92373 0.00040 0.01067 0.02774 0.03835 0.96209 D36 -2.20232 -0.00299 0.00116 -0.06819 -0.06695 -2.26928 D37 -2.40832 -0.00432 -0.11650 0.05001 -0.06666 -2.47498 D38 0.80985 -0.00487 -0.12371 0.02918 -0.09435 0.71550 D39 1.22602 0.00024 -0.01712 0.02060 0.00338 1.22940 D40 -0.81961 0.00005 -0.02300 0.02174 -0.00123 -0.82085 D41 -2.97128 0.00058 -0.01451 0.02075 0.00614 -2.96514 D42 -1.99486 0.00053 -0.00939 0.04143 0.03205 -1.96281 D43 2.24269 0.00035 -0.01527 0.04257 0.02744 2.27013 D44 0.09102 0.00088 -0.00677 0.04157 0.03482 0.12584 D45 1.02347 0.00003 0.01077 -0.03121 -0.02045 1.00302 D46 -1.06717 -0.00014 0.00978 -0.03236 -0.02258 -1.08975 D47 3.11859 -0.00000 0.01101 -0.03160 -0.02060 3.09800 D48 3.11417 0.00042 0.01265 -0.02467 -0.01199 3.10218 D49 1.02352 0.00025 0.01167 -0.02582 -0.01411 1.00941 D50 -1.07389 0.00038 0.01289 -0.02505 -0.01214 -1.08603 D51 -1.08423 -0.00035 0.00495 -0.01839 -0.01347 -1.09770 D52 3.10831 -0.00052 0.00396 -0.01954 -0.01559 3.09272 D53 1.01089 -0.00039 0.00519 -0.01878 -0.01361 0.99728 D54 0.95509 -0.00048 -0.00314 -0.02880 -0.03194 0.92315 D55 3.03947 -0.00059 -0.00046 -0.03354 -0.03406 3.00541 D56 -1.14887 -0.00104 -0.00335 -0.03097 -0.03435 -1.18322 D57 -1.10355 -0.00035 -0.00366 -0.03290 -0.03652 -1.14006 D58 0.98083 -0.00047 -0.00097 -0.03764 -0.03863 0.94219 D59 3.07568 -0.00091 -0.00387 -0.03507 -0.03893 3.03675 D60 3.09345 0.00079 0.00780 -0.03393 -0.02609 3.06736 D61 -1.10536 0.00067 0.01048 -0.03867 -0.02820 -1.13356 D62 0.98949 0.00023 0.00759 -0.03610 -0.02850 0.96099 D63 -3.08016 0.00068 0.06134 -0.01704 0.04430 -3.03586 D64 -0.99436 0.00058 0.06463 -0.01996 0.04464 -0.94972 D65 1.10910 0.00126 0.06934 -0.02353 0.04572 1.15482 D66 -1.01511 0.00024 0.06258 -0.02362 0.03905 -0.97606 D67 1.07069 0.00014 0.06587 -0.02654 0.03939 1.11008 D68 -3.10903 0.00082 0.07058 -0.03012 0.04047 -3.06856 D69 1.07497 -0.00032 0.05322 -0.02086 0.03239 1.10736 D70 -3.12242 -0.00042 0.05651 -0.02378 0.03273 -3.08969 D71 -1.01896 0.00026 0.06122 -0.02736 0.03381 -0.98514 Item Value Threshold Converged? Maximum Force 0.006720 0.002500 NO RMS Force 0.001778 0.001667 NO Maximum Displacement 0.366391 0.010000 NO RMS Displacement 0.068365 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519989 0.000000 3 C 2.503413 1.527772 0.000000 4 C 3.915525 2.567577 1.596972 0.000000 5 O 4.874872 3.673108 2.382031 1.239117 0.000000 6 O 4.170062 2.675677 2.411900 1.263863 2.283481 7 O 2.448578 1.448883 2.396224 2.982475 4.076860 8 C 3.472333 2.394474 3.410460 3.490863 4.645479 9 C 4.782068 3.617222 4.230020 3.910557 4.851606 10 O 3.667742 2.803226 4.053843 4.168624 5.386331 11 N 1.551783 2.642985 3.947366 5.188664 6.258282 12 C 2.461604 3.880153 4.927966 6.334516 7.289131 13 C 2.519535 3.051997 4.401975 5.338569 6.476025 14 C 2.523937 3.246452 4.645136 5.748769 6.861200 15 H 1.092439 2.130296 2.650776 4.097340 4.919481 16 H 1.094002 2.169763 2.822117 4.324046 5.152378 17 H 2.189479 1.091598 2.117547 2.647619 3.832068 18 H 2.695028 2.176476 1.098759 2.202187 2.680963 19 H 2.814172 2.168178 1.095846 2.217201 2.657286 20 H 5.041198 3.685075 3.915353 3.233850 4.025499 21 H 4.958186 3.985738 4.533685 4.420571 5.256575 22 H 5.596298 4.469134 5.194458 4.768973 5.713826 23 H 2.644918 4.135037 5.014749 6.521182 7.387210 24 H 2.689752 4.069524 4.914564 6.318537 7.193423 25 H 3.420951 4.732126 5.906283 7.242139 8.254355 26 H 2.674908 3.197335 4.282710 5.213320 6.258857 27 H 3.453167 4.103696 5.482180 6.413095 7.561861 28 H 2.797923 2.772368 4.192293 4.853925 6.055737 29 H 3.457700 4.246672 5.679537 6.756679 7.894105 30 H 2.693084 3.527870 4.720612 5.933927 6.946783 31 H 2.788602 2.962415 4.419688 5.268481 6.432754 6 7 8 9 10 6 O 0.000000 7 O 2.861530 0.000000 8 C 2.851989 1.361859 0.000000 9 C 3.257010 2.374649 1.502719 0.000000 10 O 3.339488 2.264608 1.219379 2.423388 0.000000 11 N 5.153233 3.197955 3.804870 5.225344 3.587030 12 C 6.464450 4.550440 5.281601 6.667277 5.078575 13 C 5.028630 3.738288 3.918540 5.413898 3.275975 14 C 5.588552 3.101948 3.488848 4.718243 3.335650 15 H 4.487054 3.368748 4.361082 5.680113 4.466735 16 H 4.752543 2.661695 3.872946 4.989791 4.296516 17 H 2.350957 2.068861 2.412259 3.725111 2.415060 18 H 3.069423 3.361360 4.346383 5.275644 4.807598 19 H 3.177030 2.598266 3.803281 4.409655 4.647099 20 H 2.604409 2.676787 2.090213 1.096357 3.035002 21 H 4.028102 2.576310 2.150766 1.095251 3.177977 22 H 3.918579 3.299849 2.139859 1.090680 2.590378 23 H 6.804332 4.666967 5.575338 6.841908 5.586133 24 H 6.522164 5.024565 5.795148 7.224896 5.563248 25 H 7.245123 5.261570 5.804749 7.187806 5.436344 26 H 5.005257 4.221065 4.518659 6.013674 3.939963 27 H 6.040344 4.638335 4.687216 6.139709 3.904906 28 H 4.329208 3.222170 3.084299 4.551440 2.275862 29 H 6.509769 4.124900 4.312374 5.509918 3.935431 30 H 5.956354 3.240020 3.888023 4.928500 4.040202 31 H 4.931651 2.481430 2.539674 3.734539 2.362105 11 12 13 14 15 11 N 0.000000 12 C 1.501977 0.000000 13 C 1.509861 2.457931 0.000000 14 C 1.507689 2.445347 2.462443 0.000000 15 H 2.108849 2.524151 2.767031 3.408534 0.000000 16 H 2.118421 2.667767 3.421424 2.646289 1.777752 17 H 2.896195 4.202256 2.724702 3.611135 2.551282 18 H 4.136955 4.875612 4.502724 5.121239 2.374805 19 H 4.316878 5.168953 5.069879 4.828047 3.072107 20 H 5.737831 7.168951 5.889147 5.463786 5.810383 21 H 5.424983 6.769879 5.879319 4.729418 5.930348 22 H 5.823650 7.290243 5.818992 5.210677 6.495354 23 H 2.123282 1.091446 3.404008 2.688711 2.789740 24 H 2.124632 1.090945 2.663079 3.394685 2.285525 25 H 2.125024 1.091592 2.699595 2.642610 3.555152 26 H 2.125460 2.720413 1.091396 3.403531 2.485269 27 H 2.120922 2.621037 1.092004 2.715203 3.684567 28 H 2.124642 3.396438 1.090708 2.638025 3.251707 29 H 2.119133 2.621000 2.701902 1.092075 4.199112 30 H 2.123428 2.690859 3.404300 1.090874 3.608142 31 H 2.120633 3.385416 2.647908 1.086966 3.777231 16 17 18 19 20 16 H 0.000000 17 H 3.092613 0.000000 18 H 3.105656 2.540723 0.000000 19 H 2.693579 3.033478 1.769350 0.000000 20 H 5.279094 3.756182 4.947233 4.114269 0.000000 21 H 4.926285 4.352910 5.619991 4.452348 1.778225 22 H 5.884261 4.389990 6.199189 5.463055 1.797763 23 H 2.386494 4.698724 5.004926 5.021394 7.337674 24 H 3.068399 4.276687 4.623515 5.256447 7.601279 25 H 3.642414 4.934508 5.896595 6.180300 7.798344 26 H 3.678948 2.750254 4.127556 5.056624 6.322504 27 H 4.221725 3.781393 5.572970 6.107913 6.725221 28 H 3.723563 2.227988 4.485783 4.931142 5.034522 29 H 3.617794 4.462744 6.090962 5.905448 6.335604 30 H 2.351297 4.161472 5.234283 4.652227 5.652027 31 H 3.045375 3.205745 5.064640 4.675130 4.545647 21 22 23 24 25 21 H 0.000000 22 H 1.798346 0.000000 23 H 6.779029 7.552617 0.000000 24 H 7.423187 7.878419 1.786716 0.000000 25 H 7.295162 7.689530 1.788426 1.787526 0.000000 26 H 6.547079 6.478497 3.692450 2.466695 3.115101 27 H 6.573455 6.420747 3.638227 2.912492 2.398101 28 H 5.138842 4.860527 4.222065 3.682889 3.656623 29 H 5.537993 5.846943 2.984790 3.613874 2.345058 30 H 4.707039 5.539113 2.471804 3.691596 3.014459 31 H 3.834351 4.149545 3.690045 4.214874 3.620420 26 27 28 29 30 26 H 0.000000 27 H 1.788674 0.000000 28 H 1.798198 1.794637 0.000000 29 H 3.703725 2.495090 2.997183 0.000000 30 H 4.221912 3.708500 3.628517 1.790212 0.000000 31 H 3.629091 3.032315 2.355373 1.790276 1.793381 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166511 -1.123755 -0.442694 2 6 0 -0.201843 -0.582485 -0.061904 3 6 0 -1.291091 -1.598658 -0.401049 4 6 0 -2.696193 -1.132947 0.198219 5 8 0 -3.635933 -1.885421 -0.095179 6 8 0 -2.631129 -0.129738 0.964174 7 8 0 -0.505102 0.630678 -0.793703 8 6 0 -0.743890 1.749820 -0.055354 9 6 0 -1.841469 2.588155 -0.647537 10 8 0 -0.089237 2.035898 0.932813 11 7 0 2.429551 -0.348063 0.016721 12 6 0 3.620355 -1.217019 -0.271091 13 6 0 2.368674 -0.055217 1.496658 14 6 0 2.580449 0.945208 -0.743415 15 1 0 1.277209 -2.114191 0.004749 16 1 0 1.267390 -1.214122 -1.528280 17 1 0 -0.292783 -0.369491 1.004843 18 1 0 -1.050394 -2.585109 0.018772 19 1 0 -1.378691 -1.716039 -1.487063 20 1 0 -2.769480 2.025739 -0.491066 21 1 0 -1.692556 2.718869 -1.724716 22 1 0 -1.889749 3.554817 -0.144730 23 1 0 3.633716 -1.456634 -1.335826 24 1 0 3.541489 -2.133745 0.315043 25 1 0 4.528910 -0.676993 0.001804 26 1 0 2.183478 -0.990512 2.027763 27 1 0 3.330771 0.362744 1.800220 28 1 0 1.565515 0.660890 1.674901 29 1 0 3.534644 1.395623 -0.461874 30 1 0 2.569555 0.723096 -1.811382 31 1 0 1.756308 1.601557 -0.476036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0036382 0.4595336 0.3642282 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1007.2731837553 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.780831845 A.U. after 14 cycles Convg = 0.6051D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008592627 RMS 0.001552943 Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D-01 RLast= 2.81D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00227 0.00230 0.00273 0.00331 0.00450 Eigenvalues --- 0.01341 0.01440 0.01524 0.01894 0.02352 Eigenvalues --- 0.02784 0.03299 0.04300 0.04459 0.04605 Eigenvalues --- 0.04650 0.04921 0.05041 0.05433 0.05688 Eigenvalues --- 0.05799 0.05818 0.05898 0.05924 0.05957 Eigenvalues --- 0.06296 0.06965 0.07751 0.08316 0.08872 Eigenvalues --- 0.09207 0.09421 0.12773 0.13300 0.14605 Eigenvalues --- 0.14895 0.15458 0.15962 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16115 0.16206 0.16595 0.18229 0.21067 Eigenvalues --- 0.24356 0.24624 0.25098 0.25713 0.26582 Eigenvalues --- 0.28167 0.28695 0.30844 0.31143 0.31430 Eigenvalues --- 0.32332 0.33853 0.34073 0.34146 0.34214 Eigenvalues --- 0.34293 0.34366 0.34380 0.34392 0.34395 Eigenvalues --- 0.34403 0.34410 0.34467 0.34485 0.34561 Eigenvalues --- 0.34614 0.34747 0.35423 0.35627 0.40149 Eigenvalues --- 0.41466 0.51171 0.72413 0.80566 0.93667 Eigenvalues --- 0.94590 1.026131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.798 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.02867393 RMS(Int)= 0.00087807 Iteration 2 RMS(Cart)= 0.00094773 RMS(Int)= 0.00038832 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00038831 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038831 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87236 -0.00161 0.00000 -0.00120 -0.00120 2.87116 R2 2.93245 -0.00002 0.00000 0.00118 0.00118 2.93362 R3 2.06441 0.00030 0.00000 0.00074 0.00074 2.06515 R4 2.06736 -0.00023 0.00000 -0.00006 -0.00006 2.06731 R5 2.88707 -0.00256 0.00000 -0.00343 -0.00343 2.88364 R6 2.73799 -0.00420 0.00000 -0.00164 -0.00164 2.73635 R7 2.06282 -0.00006 0.00000 0.00129 0.00129 2.06411 R8 3.01784 -0.00128 0.00000 -0.00277 -0.00277 3.01507 R9 2.07635 -0.00077 0.00000 -0.00130 -0.00130 2.07505 R10 2.07085 0.00054 0.00000 0.00025 0.00025 2.07110 R11 2.34159 -0.00187 0.00000 -0.00294 -0.00294 2.33865 R12 2.38835 -0.00184 0.00000 -0.00230 -0.00230 2.38605 R13 2.57354 -0.00005 0.00000 0.00204 0.00204 2.57558 R14 2.83973 -0.00246 0.00000 -0.00519 -0.00519 2.83454 R15 2.30429 -0.00099 0.00000 -0.00121 -0.00121 2.30308 R16 2.07181 -0.00038 0.00000 0.00043 0.00043 2.07224 R17 2.06972 -0.00026 0.00000 -0.00043 -0.00043 2.06929 R18 2.06109 -0.00008 0.00000 -0.00007 -0.00007 2.06102 R19 2.83832 -0.00029 0.00000 -0.00182 -0.00182 2.83651 R20 2.85322 -0.00137 0.00000 -0.00172 -0.00172 2.85151 R21 2.84912 -0.00068 0.00000 -0.00193 -0.00193 2.84719 R22 2.06253 -0.00004 0.00000 0.00021 0.00021 2.06274 R23 2.06159 0.00009 0.00000 0.00033 0.00033 2.06192 R24 2.06281 0.00009 0.00000 0.00063 0.00063 2.06344 R25 2.06244 0.00005 0.00000 0.00027 0.00027 2.06271 R26 2.06359 0.00009 0.00000 0.00025 0.00025 2.06384 R27 2.06114 0.00079 0.00000 0.00159 0.00159 2.06273 R28 2.06372 0.00004 0.00000 0.00029 0.00029 2.06401 R29 2.06145 -0.00004 0.00000 0.00038 0.00038 2.06183 R30 2.05407 -0.00012 0.00000 -0.00137 -0.00137 2.05270 A1 2.07209 -0.00600 0.00000 -0.00364 -0.00364 2.06845 A2 1.88753 0.00171 0.00000 -0.00191 -0.00191 1.88562 A3 1.94016 0.00135 0.00000 -0.00080 -0.00080 1.93936 A4 1.82292 0.00165 0.00000 0.00134 0.00133 1.82425 A5 1.83384 0.00234 0.00000 0.00766 0.00766 1.84149 A6 1.89885 -0.00086 0.00000 -0.00257 -0.00258 1.89627 A7 1.92770 0.00445 0.00000 0.00480 0.00481 1.93251 A8 1.93913 -0.00007 0.00000 -0.00708 -0.00709 1.93204 A9 1.97067 -0.00166 0.00000 -0.00538 -0.00539 1.96528 A10 1.87085 -0.00279 0.00000 0.00222 0.00223 1.87308 A11 1.86222 -0.00023 0.00000 0.00223 0.00223 1.86445 A12 1.88890 0.00014 0.00000 0.00394 0.00391 1.89281 A13 1.92841 -0.00421 0.00000 -0.00162 -0.00162 1.92679 A14 1.93494 0.00032 0.00000 -0.00212 -0.00213 1.93281 A15 1.92648 0.00191 0.00000 0.00310 0.00310 1.92958 A16 1.88723 0.00174 0.00000 -0.00290 -0.00291 1.88432 A17 1.91006 0.00075 0.00000 0.00010 0.00010 1.91016 A18 1.87549 -0.00040 0.00000 0.00347 0.00347 1.87896 A19 1.98377 0.00175 0.00000 0.00909 0.00629 1.99006 A20 1.99720 -0.00159 0.00000 0.00315 0.00035 1.99755 A21 2.29771 0.00058 0.00000 0.00008 -0.00272 2.29499 A22 2.03862 -0.00859 0.00000 0.00135 0.00135 2.03997 A23 1.95289 0.00033 0.00000 0.00856 0.00856 1.96145 A24 2.13889 -0.00203 0.00000 -0.00899 -0.00899 2.12989 A25 2.19026 0.00168 0.00000 0.00024 0.00024 2.19050 A26 1.85024 -0.00055 0.00000 -0.00052 -0.00052 1.84971 A27 1.93355 0.00051 0.00000 0.00099 0.00099 1.93454 A28 1.92315 -0.00007 0.00000 0.00073 0.00073 1.92388 A29 1.89302 0.00014 0.00000 0.00117 0.00117 1.89418 A30 1.92985 -0.00006 0.00000 -0.00090 -0.00090 1.92895 A31 1.93225 0.00001 0.00000 -0.00142 -0.00142 1.93084 A32 1.87483 0.00017 0.00000 0.00259 0.00259 1.87742 A33 1.93299 -0.00062 0.00000 -0.00013 -0.00013 1.93286 A34 1.94011 0.00055 0.00000 0.00275 0.00275 1.94287 A35 1.90922 0.00063 0.00000 -0.00012 -0.00013 1.90909 A36 1.89685 0.00014 0.00000 -0.00192 -0.00193 1.89492 A37 1.90905 -0.00082 0.00000 -0.00313 -0.00314 1.90592 A38 1.90038 0.00018 0.00000 0.00333 0.00332 1.90370 A39 1.90274 0.00015 0.00000 0.00251 0.00250 1.90525 A40 1.90262 0.00036 0.00000 0.00250 0.00250 1.90512 A41 1.91828 -0.00019 0.00000 -0.00216 -0.00216 1.91611 A42 1.92016 -0.00024 0.00000 -0.00285 -0.00285 1.91731 A43 1.91938 -0.00025 0.00000 -0.00318 -0.00318 1.91620 A44 1.89401 0.00029 0.00000 0.00241 0.00240 1.89641 A45 1.88724 0.00017 0.00000 0.00309 0.00308 1.89032 A46 1.89358 -0.00085 0.00000 0.00324 0.00324 1.89682 A47 1.92008 -0.00001 0.00000 -0.00208 -0.00209 1.91799 A48 1.93710 0.00007 0.00000 -0.00232 -0.00233 1.93478 A49 1.93055 0.00032 0.00000 -0.00397 -0.00397 1.92658 A50 1.88731 0.00019 0.00000 0.00169 0.00168 1.88899 A51 1.89435 0.00044 0.00000 0.00383 0.00382 1.89817 A52 1.89447 -0.00022 0.00000 0.00315 0.00314 1.89762 A53 1.92313 -0.00013 0.00000 -0.00192 -0.00193 1.92121 A54 1.92838 -0.00024 0.00000 -0.00532 -0.00532 1.92306 A55 1.93499 -0.00002 0.00000 -0.00109 -0.00110 1.93389 D1 -2.97711 -0.00063 0.00000 0.02913 0.02913 -2.94798 D2 1.23230 0.00002 0.00000 0.02778 0.02779 1.26009 D3 -0.89366 0.00107 0.00000 0.03173 0.03171 -0.86195 D4 -0.90685 -0.00112 0.00000 0.02693 0.02693 -0.87992 D5 -2.98062 -0.00047 0.00000 0.02557 0.02558 -2.95504 D6 1.17661 0.00058 0.00000 0.02952 0.02951 1.20611 D7 1.17658 -0.00029 0.00000 0.02210 0.02210 1.19868 D8 -0.89719 0.00036 0.00000 0.02074 0.02075 -0.87644 D9 -3.02315 0.00141 0.00000 0.02469 0.02468 -2.99847 D10 2.96610 0.00003 0.00000 -0.00417 -0.00417 2.96192 D11 0.88207 -0.00048 0.00000 -0.00553 -0.00553 0.87654 D12 -1.24401 0.00062 0.00000 -0.00334 -0.00334 -1.24735 D13 0.86253 0.00025 0.00000 -0.00048 -0.00048 0.86206 D14 -1.22149 -0.00026 0.00000 -0.00184 -0.00184 -1.22333 D15 2.93561 0.00084 0.00000 0.00035 0.00036 2.93596 D16 -1.13504 -0.00043 0.00000 -0.00128 -0.00128 -1.13632 D17 3.06412 -0.00093 0.00000 -0.00264 -0.00264 3.06148 D18 0.93804 0.00016 0.00000 -0.00045 -0.00045 0.93759 D19 2.99000 0.00074 0.00000 0.02069 0.02069 3.01069 D20 0.89800 0.00110 0.00000 0.02675 0.02675 0.92475 D21 -1.17811 0.00016 0.00000 0.02180 0.02180 -1.15631 D22 -1.17833 0.00152 0.00000 0.01627 0.01627 -1.16206 D23 3.01285 0.00189 0.00000 0.02233 0.02233 3.03519 D24 0.93675 0.00095 0.00000 0.01738 0.01738 0.95413 D25 0.84208 0.00023 0.00000 0.02296 0.02296 0.86504 D26 -1.24992 0.00060 0.00000 0.02903 0.02902 -1.22090 D27 2.95715 -0.00034 0.00000 0.02407 0.02407 2.98123 D28 -2.10496 0.00326 0.00000 -0.01316 -0.01315 -2.11811 D29 2.07060 -0.00039 0.00000 -0.01626 -0.01626 2.05434 D30 0.06798 0.00122 0.00000 -0.02191 -0.02193 0.04606 D31 3.08688 -0.00292 0.00000 -0.06402 -0.06399 3.02290 D32 -0.14448 0.00448 0.00000 0.05833 0.05830 -0.08618 D33 -1.07582 -0.00398 0.00000 -0.06947 -0.06943 -1.14526 D34 1.97600 0.00341 0.00000 0.05288 0.05285 2.02885 D35 0.96209 -0.00308 0.00000 -0.06691 -0.06687 0.89521 D36 -2.26928 0.00432 0.00000 0.05544 0.05541 -2.21387 D37 -2.47498 0.00254 0.00000 -0.00635 -0.00634 -2.48132 D38 0.71550 0.00291 0.00000 -0.00244 -0.00245 0.71305 D39 1.22940 0.00085 0.00000 0.02226 0.02227 1.25167 D40 -0.82085 0.00073 0.00000 0.02066 0.02066 -0.80018 D41 -2.96514 0.00042 0.00000 0.02127 0.02128 -2.94386 D42 -1.96281 0.00034 0.00000 0.01792 0.01792 -1.94489 D43 2.27013 0.00023 0.00000 0.01632 0.01631 2.28644 D44 0.12584 -0.00009 0.00000 0.01693 0.01693 0.14276 D45 1.00302 0.00038 0.00000 0.00006 0.00006 1.00307 D46 -1.08975 0.00041 0.00000 -0.00079 -0.00079 -1.09054 D47 3.09800 0.00041 0.00000 0.00008 0.00008 3.09807 D48 3.10218 0.00009 0.00000 0.00137 0.00137 3.10354 D49 1.00941 0.00012 0.00000 0.00051 0.00051 1.00992 D50 -1.08603 0.00012 0.00000 0.00138 0.00138 -1.08465 D51 -1.09770 -0.00045 0.00000 -0.00364 -0.00364 -1.10134 D52 3.09272 -0.00042 0.00000 -0.00449 -0.00449 3.08823 D53 0.99728 -0.00042 0.00000 -0.00363 -0.00363 0.99366 D54 0.92315 0.00006 0.00000 -0.00611 -0.00611 0.91704 D55 3.00541 0.00031 0.00000 -0.00550 -0.00550 2.99991 D56 -1.18322 0.00030 0.00000 -0.00663 -0.00663 -1.18985 D57 -1.14006 -0.00016 0.00000 -0.00914 -0.00914 -1.14920 D58 0.94219 0.00009 0.00000 -0.00852 -0.00852 0.93368 D59 3.03675 0.00009 0.00000 -0.00965 -0.00965 3.02710 D60 3.06736 -0.00022 0.00000 -0.00486 -0.00486 3.06251 D61 -1.13356 0.00003 0.00000 -0.00424 -0.00424 -1.13780 D62 0.96099 0.00002 0.00000 -0.00537 -0.00537 0.95562 D63 -3.03586 -0.00058 0.00000 0.02443 0.02443 -3.01143 D64 -0.94972 -0.00038 0.00000 0.02527 0.02526 -0.92446 D65 1.15482 -0.00028 0.00000 0.02805 0.02806 1.18288 D66 -0.97606 0.00003 0.00000 0.02803 0.02803 -0.94803 D67 1.11008 0.00023 0.00000 0.02887 0.02886 1.13894 D68 -3.06856 0.00033 0.00000 0.03165 0.03165 -3.03691 D69 1.10736 0.00040 0.00000 0.02491 0.02491 1.13227 D70 -3.08969 0.00060 0.00000 0.02574 0.02574 -3.06395 D71 -0.98514 0.00070 0.00000 0.02853 0.02853 -0.95661 Item Value Threshold Converged? Maximum Force 0.008593 0.002500 NO RMS Force 0.001553 0.001667 YES Maximum Displacement 0.141383 0.010000 NO RMS Displacement 0.028632 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519352 0.000000 3 C 2.505569 1.525955 0.000000 4 C 3.915660 2.563440 1.595505 0.000000 5 O 4.880189 3.668380 2.384284 1.237560 0.000000 6 O 4.169462 2.667093 2.409903 1.262645 2.279553 7 O 2.441378 1.448013 2.396016 2.969798 4.041693 8 C 3.473145 2.395625 3.404375 3.466901 4.597218 9 C 4.781191 3.622638 4.233379 3.896348 4.795598 10 O 3.665861 2.795422 4.037374 4.137286 5.342809 11 N 1.552407 2.640125 3.944750 5.181480 6.257514 12 C 2.463680 3.879006 4.929432 6.333617 7.300154 13 C 2.519200 3.044870 4.382686 5.319847 6.469110 14 C 2.525999 3.247207 4.655078 5.743877 6.853089 15 H 1.092828 2.128607 2.641183 4.098232 4.935201 16 H 1.093972 2.168607 2.835285 4.326215 5.153247 17 H 2.185668 1.092281 2.118143 2.655668 3.849385 18 H 2.707695 2.172821 1.098071 2.198196 2.708807 19 H 2.809419 2.168918 1.095978 2.216077 2.637553 20 H 5.052833 3.701644 3.930994 3.229686 3.974046 21 H 4.950102 3.985234 4.531836 4.399685 5.185673 22 H 5.592991 4.474191 5.199288 4.761469 5.667886 23 H 2.650360 4.139901 5.030275 6.530980 7.405764 24 H 2.694746 4.071294 4.912744 6.321682 7.215155 25 H 3.423985 4.731197 5.906763 7.238478 8.262085 26 H 2.673832 3.185379 4.251090 5.188868 6.253804 27 H 3.454286 4.098676 5.465114 6.394293 7.554390 28 H 2.803768 2.771835 4.178671 4.836792 6.046282 29 H 3.458929 4.252782 5.689646 6.757028 7.891434 30 H 2.687871 3.514426 4.725189 5.917008 6.923332 31 H 2.807042 2.982371 4.450029 5.279387 6.437305 6 7 8 9 10 6 O 0.000000 7 O 2.804937 0.000000 8 C 2.778046 1.362936 0.000000 9 C 3.171875 2.380018 1.499974 0.000000 10 O 3.281706 2.259433 1.218737 2.420476 0.000000 11 N 5.144847 3.201691 3.816059 5.234000 3.592900 12 C 6.466969 4.549893 5.289303 6.671059 5.083948 13 C 5.031621 3.748635 3.944360 5.437183 3.302128 14 C 5.554050 3.111856 3.494577 4.724241 3.325522 15 H 4.511280 3.360873 4.366531 5.682257 4.474632 16 H 4.734296 2.643687 3.859659 4.973260 4.282506 17 H 2.380770 2.071452 2.417174 3.737758 2.403694 18 H 3.083808 3.360329 4.335393 5.273555 4.782597 19 H 3.158952 2.609134 3.810046 4.427444 4.644016 20 H 2.519618 2.693031 2.087611 1.096584 3.026335 21 H 3.932702 2.576802 2.148889 1.095023 3.179674 22 H 3.850115 3.302420 2.137947 1.090643 2.589127 23 H 6.804634 4.665692 5.578370 6.840493 5.585739 24 H 6.546204 5.026234 5.809422 7.234901 5.578752 25 H 7.243614 5.265707 5.816981 7.196347 5.445369 26 H 5.023891 4.224261 4.539972 6.032330 3.965631 27 H 6.040591 4.653974 4.718610 6.169755 3.936183 28 H 4.327389 3.242759 3.119297 4.583736 2.309249 29 H 6.488940 4.144922 4.338122 5.534667 3.952028 30 H 5.895800 3.217896 3.856493 4.894333 3.999425 31 H 4.900099 2.523776 2.562989 3.762093 2.345631 11 12 13 14 15 11 N 0.000000 12 C 1.501016 0.000000 13 C 1.508952 2.456294 0.000000 14 C 1.506670 2.442048 2.458134 0.000000 15 H 2.110697 2.528319 2.769056 3.410733 0.000000 16 H 2.124851 2.677664 3.424848 2.656152 1.776400 17 H 2.875813 4.187511 2.697533 3.586190 2.556630 18 H 4.134108 4.883917 4.468685 5.131190 2.376280 19 H 4.318937 5.168571 5.057455 4.855288 3.042285 20 H 5.753427 7.182534 5.910357 5.478045 5.823451 21 H 5.434380 6.771729 5.904318 4.746319 5.920989 22 H 5.826292 7.287552 5.842621 5.201061 6.499586 23 H 2.124948 1.091555 3.404081 2.689825 2.795441 24 H 2.125745 1.091119 2.664040 3.393064 2.293109 25 H 2.126255 1.091927 2.699661 2.639650 3.560067 26 H 2.126536 2.725438 1.091540 3.401100 2.487402 27 H 2.122501 2.618496 1.092137 2.715224 3.685868 28 H 2.126849 3.396671 1.091549 2.633866 3.260249 29 H 2.119600 2.605955 2.710873 1.092230 4.199581 30 H 2.125490 2.704835 3.402038 1.091076 3.608115 31 H 2.121505 3.382191 2.632415 1.086241 3.792099 16 17 18 19 20 16 H 0.000000 17 H 3.088620 0.000000 18 H 3.141972 2.527638 0.000000 19 H 2.700912 3.037074 1.771148 0.000000 20 H 5.279755 3.779773 4.955151 4.145135 0.000000 21 H 4.900941 4.359486 5.616635 4.465202 1.778971 22 H 5.862559 4.403405 6.197018 5.481184 1.797357 23 H 2.400914 4.691392 5.036354 5.034355 7.351135 24 H 3.078469 4.271207 4.626797 5.244544 7.620301 25 H 3.653624 4.915584 5.899497 6.183628 7.813972 26 H 3.681538 2.726287 4.077587 5.025732 6.338874 27 H 4.228810 3.753432 5.539427 6.100382 6.750461 28 H 3.730646 2.202370 4.453421 4.929996 5.061375 29 H 3.621122 4.446432 6.097144 5.929977 6.364338 30 H 2.354356 4.127853 5.251778 4.673950 5.633771 31 H 3.074534 3.188684 5.086727 4.732321 4.579427 21 22 23 24 25 21 H 0.000000 22 H 1.797248 0.000000 23 H 6.773780 7.541761 0.000000 24 H 7.427103 7.886347 1.785592 0.000000 25 H 7.305829 7.690033 1.787004 1.785949 0.000000 26 H 6.563135 6.502158 3.697957 2.475178 3.122182 27 H 6.609361 6.450093 3.637542 2.908695 2.397206 28 H 5.174991 4.892778 4.225184 3.687383 3.655816 29 H 5.573030 5.858725 2.966354 3.602517 2.328911 30 H 4.679758 5.487413 2.491892 3.704462 3.033044 31 H 3.883217 4.152393 3.698014 4.214341 3.609262 26 27 28 29 30 26 H 0.000000 27 H 1.787593 0.000000 28 H 1.797570 1.792965 0.000000 29 H 3.712066 2.509131 3.009927 0.000000 30 H 4.222602 3.715879 3.619810 1.789300 0.000000 31 H 3.617658 3.013391 2.338255 1.786497 1.792271 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180531 -1.112661 -0.457532 2 6 0 -0.189710 -0.593450 -0.055920 3 6 0 -1.270733 -1.623903 -0.369125 4 6 0 -2.674305 -1.156560 0.228547 5 8 0 -3.626228 -1.876210 -0.099328 6 8 0 -2.622781 -0.100803 0.919194 7 8 0 -0.516234 0.610799 -0.790703 8 6 0 -0.774817 1.729623 -0.056563 9 6 0 -1.879299 2.556400 -0.645189 10 8 0 -0.119991 2.021821 0.928903 11 7 0 2.436415 -0.330826 0.013060 12 6 0 3.637820 -1.177224 -0.292367 13 6 0 2.375409 -0.064839 1.497130 14 6 0 2.573011 0.978482 -0.719818 15 1 0 1.302902 -2.110814 -0.029759 16 1 0 1.271411 -1.184733 -1.545338 17 1 0 -0.259844 -0.376352 1.012269 18 1 0 -1.020815 -2.596801 0.074462 19 1 0 -1.364461 -1.766407 -1.451749 20 1 0 -2.804164 1.994300 -0.468652 21 1 0 -1.744494 2.674164 -1.725483 22 1 0 -1.924022 3.529740 -0.155178 23 1 0 3.655642 -1.398895 -1.361028 24 1 0 3.575458 -2.106199 0.276540 25 1 0 4.541124 -0.631738 -0.011668 26 1 0 2.195472 -1.009247 2.014022 27 1 0 3.334414 0.353411 1.810399 28 1 0 1.569217 0.644702 1.692285 29 1 0 3.534352 1.421835 -0.451069 30 1 0 2.536592 0.785281 -1.793034 31 1 0 1.760744 1.633476 -0.417947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0160035 0.4595803 0.3648703 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1008.7060915719 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.781379307 A.U. after 13 cycles Convg = 0.3795D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009685294 RMS 0.001411851 Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.81D-01 RLast= 2.12D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00220 0.00230 0.00272 0.00315 0.00434 Eigenvalues --- 0.01211 0.01448 0.01502 0.02236 0.02762 Eigenvalues --- 0.03281 0.04158 0.04415 0.04611 0.04630 Eigenvalues --- 0.04942 0.05001 0.05374 0.05550 0.05772 Eigenvalues --- 0.05784 0.05862 0.05889 0.05933 0.06239 Eigenvalues --- 0.06352 0.07743 0.07788 0.08350 0.09029 Eigenvalues --- 0.09342 0.09413 0.12639 0.13271 0.14720 Eigenvalues --- 0.15261 0.15402 0.15950 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16149 0.16212 0.16621 0.18281 0.21181 Eigenvalues --- 0.24198 0.24577 0.24990 0.25767 0.26668 Eigenvalues --- 0.28635 0.28685 0.31117 0.31141 0.31404 Eigenvalues --- 0.32219 0.34001 0.34072 0.34146 0.34214 Eigenvalues --- 0.34296 0.34364 0.34381 0.34394 0.34395 Eigenvalues --- 0.34404 0.34446 0.34466 0.34488 0.34575 Eigenvalues --- 0.34632 0.34767 0.35438 0.35838 0.40256 Eigenvalues --- 0.40850 0.51241 0.73010 0.80296 0.93746 Eigenvalues --- 0.94712 1.014161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.703 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.73973 0.26027 Cosine: 0.703 > 0.500 Length: 1.424 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.03337830 RMS(Int)= 0.00056452 Iteration 2 RMS(Cart)= 0.00070894 RMS(Int)= 0.00002558 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00002558 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87116 -0.00151 0.00027 -0.00169 -0.00142 2.86974 R2 2.93362 -0.00114 -0.00026 0.00110 0.00084 2.93446 R3 2.06515 0.00017 -0.00016 0.00067 0.00051 2.06565 R4 2.06731 -0.00030 0.00001 -0.00043 -0.00042 2.06689 R5 2.88364 -0.00106 0.00076 -0.00352 -0.00275 2.88088 R6 2.73635 -0.00475 0.00037 -0.00203 -0.00167 2.73468 R7 2.06411 -0.00062 -0.00029 0.00002 -0.00026 2.06385 R8 3.01507 -0.00006 0.00062 0.00014 0.00076 3.01583 R9 2.07505 0.00021 0.00029 -0.00064 -0.00035 2.07470 R10 2.07110 -0.00002 -0.00006 -0.00010 -0.00015 2.07095 R11 2.33865 0.00006 0.00065 -0.00250 -0.00184 2.33681 R12 2.38605 0.00034 0.00051 -0.00114 -0.00063 2.38543 R13 2.57558 -0.00049 -0.00045 0.00252 0.00206 2.57764 R14 2.83454 -0.00154 0.00115 -0.00519 -0.00404 2.83050 R15 2.30308 0.00138 0.00027 -0.00010 0.00017 2.30325 R16 2.07224 -0.00048 -0.00010 -0.00019 -0.00029 2.07196 R17 2.06929 -0.00008 0.00010 -0.00051 -0.00041 2.06888 R18 2.06102 0.00001 0.00002 0.00007 0.00008 2.06110 R19 2.83651 -0.00014 0.00040 -0.00129 -0.00088 2.83562 R20 2.85151 -0.00126 0.00038 -0.00229 -0.00191 2.84960 R21 2.84719 -0.00013 0.00043 -0.00100 -0.00057 2.84663 R22 2.06274 -0.00007 -0.00005 0.00004 -0.00001 2.06273 R23 2.06192 0.00007 -0.00007 0.00028 0.00021 2.06213 R24 2.06344 -0.00012 -0.00014 0.00030 0.00016 2.06360 R25 2.06271 -0.00002 -0.00006 0.00020 0.00014 2.06285 R26 2.06384 0.00003 -0.00006 0.00016 0.00011 2.06395 R27 2.06273 0.00015 -0.00035 0.00085 0.00049 2.06322 R28 2.06401 0.00001 -0.00006 0.00019 0.00012 2.06414 R29 2.06183 -0.00020 -0.00008 0.00010 0.00002 2.06185 R30 2.05270 0.00094 0.00030 -0.00025 0.00005 2.05275 A1 2.06845 -0.00711 0.00081 -0.00866 -0.00785 2.06060 A2 1.88562 0.00239 0.00043 0.00391 0.00434 1.88996 A3 1.93936 0.00196 0.00018 -0.00091 -0.00074 1.93862 A4 1.82425 0.00195 -0.00030 0.00217 0.00188 1.82614 A5 1.84149 0.00192 -0.00170 0.00401 0.00229 1.84378 A6 1.89627 -0.00090 0.00057 0.00005 0.00063 1.89689 A7 1.93251 0.00408 -0.00107 0.01094 0.00986 1.94237 A8 1.93204 -0.00107 0.00158 -0.00527 -0.00369 1.92835 A9 1.96528 -0.00145 0.00120 -0.00449 -0.00334 1.96194 A10 1.87308 -0.00164 -0.00050 -0.00314 -0.00362 1.86946 A11 1.86445 -0.00003 -0.00050 0.00428 0.00377 1.86823 A12 1.89281 0.00006 -0.00087 -0.00217 -0.00304 1.88977 A13 1.92679 -0.00198 0.00036 -0.00436 -0.00400 1.92278 A14 1.93281 -0.00047 0.00047 -0.00235 -0.00188 1.93093 A15 1.92958 0.00146 -0.00069 0.00481 0.00412 1.93370 A16 1.88432 0.00169 0.00065 0.00122 0.00186 1.88619 A17 1.91016 -0.00038 -0.00002 -0.00231 -0.00233 1.90783 A18 1.87896 -0.00027 -0.00077 0.00307 0.00230 1.88126 A19 1.99006 -0.00004 -0.00140 0.00378 0.00256 1.99262 A20 1.99755 -0.00067 -0.00008 -0.00136 -0.00126 1.99630 A21 2.29499 0.00082 0.00061 -0.00165 -0.00086 2.29412 A22 2.03997 -0.00969 -0.00030 -0.01003 -0.01033 2.02964 A23 1.96145 -0.00183 -0.00190 0.00339 0.00147 1.96292 A24 2.12989 0.00018 0.00200 -0.00638 -0.00441 2.12549 A25 2.19050 0.00162 -0.00005 0.00233 0.00225 2.19275 A26 1.84971 -0.00082 0.00012 -0.00475 -0.00463 1.84508 A27 1.93454 0.00059 -0.00022 0.00177 0.00155 1.93609 A28 1.92388 -0.00032 -0.00016 0.00072 0.00055 1.92443 A29 1.89418 0.00012 -0.00026 0.00178 0.00152 1.89570 A30 1.92895 0.00023 0.00020 0.00012 0.00032 1.92927 A31 1.93084 0.00017 0.00031 0.00021 0.00052 1.93136 A32 1.87742 0.00006 -0.00058 0.00265 0.00207 1.87949 A33 1.93286 -0.00035 0.00003 -0.00249 -0.00246 1.93040 A34 1.94287 -0.00004 -0.00061 0.00237 0.00174 1.94461 A35 1.90909 0.00045 0.00003 0.00129 0.00132 1.91041 A36 1.89492 0.00065 0.00043 0.00192 0.00234 1.89726 A37 1.90592 -0.00072 0.00070 -0.00549 -0.00479 1.90113 A38 1.90370 -0.00038 -0.00074 0.00145 0.00071 1.90441 A39 1.90525 -0.00018 -0.00056 0.00141 0.00085 1.90610 A40 1.90512 -0.00001 -0.00056 0.00183 0.00128 1.90640 A41 1.91611 0.00020 0.00048 -0.00128 -0.00080 1.91532 A42 1.91731 0.00021 0.00063 -0.00160 -0.00096 1.91635 A43 1.91620 0.00016 0.00071 -0.00176 -0.00105 1.91514 A44 1.89641 0.00009 -0.00053 0.00201 0.00148 1.89788 A45 1.89032 -0.00035 -0.00068 0.00152 0.00083 1.89115 A46 1.89682 -0.00138 -0.00072 -0.00172 -0.00243 1.89439 A47 1.91799 0.00033 0.00046 -0.00025 0.00021 1.91821 A48 1.93478 0.00044 0.00052 -0.00028 0.00024 1.93502 A49 1.92658 0.00081 0.00088 -0.00120 -0.00031 1.92626 A50 1.88899 -0.00008 -0.00037 0.00072 0.00035 1.88934 A51 1.89817 0.00003 -0.00085 0.00282 0.00197 1.90014 A52 1.89762 -0.00085 -0.00070 -0.00022 -0.00091 1.89670 A53 1.92121 0.00019 0.00043 -0.00064 -0.00021 1.92099 A54 1.92306 0.00042 0.00118 -0.00310 -0.00191 1.92114 A55 1.93389 0.00026 0.00024 0.00051 0.00075 1.93464 D1 -2.94798 -0.00115 -0.00648 0.02389 0.01742 -2.93056 D2 1.26009 -0.00104 -0.00618 0.02417 0.01800 1.27809 D3 -0.86195 0.00066 -0.00705 0.03390 0.02685 -0.83510 D4 -0.87992 -0.00141 -0.00599 0.02410 0.01811 -0.86181 D5 -2.95504 -0.00130 -0.00569 0.02438 0.01869 -2.93635 D6 1.20611 0.00041 -0.00656 0.03411 0.02754 1.23365 D7 1.19868 0.00013 -0.00491 0.02607 0.02115 1.21983 D8 -0.87644 0.00024 -0.00461 0.02634 0.02173 -0.85471 D9 -2.99847 0.00195 -0.00549 0.03608 0.03058 -2.96789 D10 2.96192 0.00023 0.00093 0.00212 0.00305 2.96497 D11 0.87654 -0.00015 0.00123 0.00037 0.00160 0.87814 D12 -1.24735 0.00103 0.00074 0.00746 0.00821 -1.23915 D13 0.86206 0.00000 0.00011 0.00071 0.00081 0.86287 D14 -1.22333 -0.00038 0.00041 -0.00104 -0.00063 -1.22396 D15 2.93596 0.00080 -0.00008 0.00605 0.00597 2.94194 D16 -1.13632 -0.00061 0.00029 -0.00192 -0.00163 -1.13795 D17 3.06148 -0.00099 0.00059 -0.00367 -0.00308 3.05840 D18 0.93759 0.00019 0.00010 0.00343 0.00353 0.94111 D19 3.01069 0.00102 -0.00460 0.05249 0.04791 3.05861 D20 0.92475 0.00049 -0.00595 0.05530 0.04937 0.97412 D21 -1.15631 0.00020 -0.00485 0.04988 0.04505 -1.11126 D22 -1.16206 0.00110 -0.00362 0.05055 0.04694 -1.11512 D23 3.03519 0.00057 -0.00496 0.05336 0.04839 3.08358 D24 0.95413 0.00027 -0.00386 0.04794 0.04407 0.99820 D25 0.86504 0.00035 -0.00510 0.04863 0.04351 0.90855 D26 -1.22090 -0.00018 -0.00645 0.05143 0.04496 -1.17594 D27 2.98123 -0.00047 -0.00535 0.04601 0.04064 3.02187 D28 -2.11811 0.00363 0.00292 -0.00257 0.00036 -2.11775 D29 2.05434 0.00031 0.00361 -0.01085 -0.00724 2.04711 D30 0.04606 0.00116 0.00487 -0.01314 -0.00827 0.03779 D31 3.02290 0.00208 0.01422 0.00695 0.02118 3.04408 D32 -0.08618 -0.00112 -0.01296 -0.01458 -0.02754 -0.11372 D33 -1.14526 0.00137 0.01543 0.00220 0.01763 -1.12762 D34 2.02885 -0.00182 -0.01175 -0.01933 -0.03109 1.99777 D35 0.89521 0.00179 0.01487 0.00529 0.02015 0.91537 D36 -2.21387 -0.00141 -0.01232 -0.01624 -0.02857 -2.24243 D37 -2.48132 0.00244 0.00141 0.01613 0.01756 -2.46376 D38 0.71305 0.00306 0.00054 0.02900 0.02952 0.74258 D39 1.25167 0.00082 -0.00495 0.03247 0.02752 1.27919 D40 -0.80018 0.00085 -0.00459 0.03218 0.02759 -0.77259 D41 -2.94386 0.00045 -0.00473 0.03022 0.02549 -2.91837 D42 -1.94489 0.00012 -0.00398 0.01875 0.01477 -1.93012 D43 2.28644 0.00014 -0.00363 0.01846 0.01483 2.30128 D44 0.14276 -0.00025 -0.00376 0.01650 0.01273 0.15550 D45 1.00307 0.00017 -0.00001 0.00804 0.00803 1.01110 D46 -1.09054 0.00026 0.00018 0.00788 0.00806 -1.08249 D47 3.09807 0.00019 -0.00002 0.00807 0.00805 3.10613 D48 3.10354 0.00004 -0.00030 0.00735 0.00705 3.11059 D49 1.00992 0.00014 -0.00011 0.00719 0.00707 1.01700 D50 -1.08465 0.00006 -0.00031 0.00738 0.00707 -1.07757 D51 -1.10134 -0.00018 0.00081 0.00259 0.00340 -1.09794 D52 3.08823 -0.00009 0.00100 0.00243 0.00343 3.09166 D53 0.99366 -0.00016 0.00081 0.00262 0.00343 0.99708 D54 0.91704 0.00022 0.00136 -0.00164 -0.00029 0.91675 D55 2.99991 0.00047 0.00122 0.00007 0.00129 3.00120 D56 -1.18985 0.00045 0.00147 -0.00148 -0.00001 -1.18986 D57 -1.14920 0.00007 0.00203 -0.00419 -0.00216 -1.15136 D58 0.93368 0.00032 0.00189 -0.00248 -0.00058 0.93309 D59 3.02710 0.00031 0.00215 -0.00403 -0.00188 3.02521 D60 3.06251 -0.00055 0.00108 -0.00403 -0.00294 3.05956 D61 -1.13780 -0.00030 0.00094 -0.00231 -0.00137 -1.13917 D62 0.95562 -0.00032 0.00119 -0.00386 -0.00266 0.95295 D63 -3.01143 -0.00056 -0.00543 0.03816 0.03273 -2.97870 D64 -0.92446 -0.00035 -0.00562 0.03942 0.03380 -0.89066 D65 1.18288 -0.00052 -0.00624 0.04159 0.03535 1.21822 D66 -0.94803 -0.00011 -0.00623 0.04400 0.03777 -0.91026 D67 1.13894 0.00010 -0.00642 0.04526 0.03885 1.17779 D68 -3.03691 -0.00007 -0.00704 0.04743 0.04039 -2.99651 D69 1.13227 0.00040 -0.00554 0.04350 0.03796 1.17023 D70 -3.06395 0.00061 -0.00572 0.04475 0.03903 -3.02492 D71 -0.95661 0.00044 -0.00634 0.04692 0.04058 -0.91603 Item Value Threshold Converged? Maximum Force 0.009685 0.002500 NO RMS Force 0.001412 0.001667 YES Maximum Displacement 0.141460 0.010000 NO RMS Displacement 0.033350 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518598 0.000000 3 C 2.512249 1.524497 0.000000 4 C 3.920136 2.559023 1.595906 0.000000 5 O 4.887486 3.665997 2.385800 1.236584 0.000000 6 O 4.168617 2.661474 2.409036 1.262314 2.277919 7 O 2.436922 1.447130 2.390935 2.930199 4.017851 8 C 3.464030 2.388161 3.391410 3.418881 4.562787 9 C 4.774423 3.611074 4.211019 3.812382 4.729228 10 O 3.647281 2.789671 4.031956 4.122810 5.333241 11 N 1.552851 2.633682 3.944206 5.175622 6.254811 12 C 2.465532 3.876481 4.938487 6.342170 7.312979 13 C 2.516598 3.033267 4.364556 5.309919 6.452269 14 C 2.527624 3.236672 4.655226 5.715928 6.837653 15 H 1.093096 2.131362 2.647253 4.123023 4.954676 16 H 1.093751 2.167243 2.853203 4.325133 5.164720 17 H 2.182548 1.092142 2.119611 2.673160 3.858869 18 H 2.736645 2.170038 1.097883 2.199825 2.705424 19 H 2.800292 2.170541 1.095897 2.214637 2.644682 20 H 5.046970 3.688693 3.910212 3.138410 3.905061 21 H 4.946619 3.969055 4.494984 4.284957 5.085978 22 H 5.582979 4.465496 5.183517 4.696697 5.616387 23 H 2.657083 4.143319 5.054161 6.545548 7.431596 24 H 2.693632 4.069800 4.918320 6.342316 7.233767 25 H 3.426216 4.726661 5.912024 7.240356 8.268302 26 H 2.671625 3.176733 4.231008 5.194149 6.244604 27 H 3.452998 4.086900 5.448337 6.381333 7.535691 28 H 2.798743 2.755062 4.150519 4.810858 6.013491 29 H 3.458336 4.249930 5.692405 6.739448 7.882524 30 H 2.676829 3.480451 4.709480 5.860112 6.885549 31 H 2.825536 2.989392 4.465857 5.258576 6.431468 6 7 8 9 10 6 O 0.000000 7 O 2.758619 0.000000 8 C 2.714134 1.364029 0.000000 9 C 3.061879 2.380259 1.497836 0.000000 10 O 3.263101 2.257730 1.218829 2.419989 0.000000 11 N 5.129860 3.199491 3.803261 5.228339 3.557149 12 C 6.464681 4.545120 5.274694 6.664490 5.045913 13 C 5.020556 3.751002 3.938881 5.431234 3.284752 14 C 5.506286 3.104958 3.467610 4.714642 3.256297 15 H 4.535717 3.358194 4.362539 5.675635 4.468784 16 H 4.721582 2.628951 3.841306 4.962228 4.250274 17 H 2.400111 2.068380 2.401341 3.714407 2.394305 18 H 3.073200 3.356832 4.310587 5.237450 4.760332 19 H 3.165236 2.626699 3.828027 4.449873 4.658485 20 H 2.387087 2.702240 2.082143 1.096432 3.017488 21 H 3.801105 2.568554 2.147947 1.094806 3.183345 22 H 3.764614 3.300911 2.136501 1.090688 2.590608 23 H 6.803194 4.659143 5.560752 6.833719 5.541549 24 H 6.562401 5.022320 5.800600 7.229002 5.556655 25 H 7.232920 5.263458 5.802262 7.191969 5.401309 26 H 5.035849 4.227545 4.539522 6.026044 3.965610 27 H 6.022917 4.655674 4.709856 6.163390 3.908183 28 H 4.300677 3.245486 3.115047 4.575902 2.298917 29 H 6.456830 4.148884 4.331265 5.543459 3.907319 30 H 5.814159 3.168363 3.788574 4.844062 3.898691 31 H 4.852284 2.551322 2.553164 3.774578 2.265952 11 12 13 14 15 11 N 0.000000 12 C 1.500548 0.000000 13 C 1.507942 2.456235 0.000000 14 C 1.506369 2.443479 2.452874 0.000000 15 H 2.112734 2.533070 2.768330 3.413559 0.000000 16 H 2.126841 2.682656 3.423645 2.661918 1.776836 17 H 2.853953 4.174291 2.668273 3.549765 2.567568 18 H 4.146531 4.918665 4.442114 5.145342 2.409057 19 H 4.314556 5.162663 5.038864 4.869781 3.013060 20 H 5.741204 7.173698 5.882426 5.467141 5.814495 21 H 5.447760 6.783496 5.919121 4.769821 5.912598 22 H 5.812057 7.270213 5.835310 5.171958 6.494145 23 H 2.125053 1.091552 3.404089 2.690680 2.806576 24 H 2.126039 1.091230 2.668552 3.394523 2.294373 25 H 2.126838 1.092010 2.697775 2.644409 3.563291 26 H 2.126791 2.727970 1.091614 3.397759 2.486722 27 H 2.122275 2.619302 1.092194 2.710525 3.686541 28 H 2.124371 3.395371 1.091810 2.624124 3.257683 29 H 2.119643 2.591214 2.724148 1.092296 4.199221 30 H 2.126677 2.727616 3.397169 1.091085 3.605860 31 H 2.120593 3.380476 2.607056 1.086268 3.805273 16 17 18 19 20 16 H 0.000000 17 H 3.084108 0.000000 18 H 3.199213 2.509976 0.000000 19 H 2.705342 3.041910 1.772422 0.000000 20 H 5.281308 3.746558 4.910212 4.182359 0.000000 21 H 4.891452 4.335115 5.577663 4.470220 1.779644 22 H 5.843300 4.385660 6.164020 5.506081 1.797468 23 H 2.411446 4.684782 5.099271 5.042616 7.352179 24 H 3.078035 4.267892 4.656604 5.223042 7.608824 25 H 3.661166 4.894544 5.924537 6.180648 7.803325 26 H 3.680843 2.711464 4.043539 4.994889 6.308779 27 H 4.229923 3.721027 5.515788 6.085153 6.720465 28 H 3.725439 2.161173 4.407533 4.912035 5.025380 29 H 3.615925 4.423428 6.110879 5.941209 6.367149 30 H 2.348102 4.074491 5.267549 4.672449 5.594278 31 H 3.105161 3.152851 5.101691 4.779314 4.586215 21 22 23 24 25 21 H 0.000000 22 H 1.797428 0.000000 23 H 6.782551 7.520037 0.000000 24 H 7.432811 7.875556 1.785181 0.000000 25 H 7.328059 7.672126 1.786465 1.785446 0.000000 26 H 6.569988 6.499896 3.702279 2.482610 3.120954 27 H 6.631127 6.438689 3.636912 2.915276 2.395678 28 H 5.188561 4.886804 4.223198 3.690933 3.653818 29 H 5.615576 5.850029 2.939246 3.593780 2.317782 30 H 4.657828 5.415658 2.517475 3.721761 3.067582 31 H 3.941146 4.137024 3.706286 4.212261 3.600418 26 27 28 29 30 26 H 0.000000 27 H 1.787834 0.000000 28 H 1.797993 1.793030 0.000000 29 H 3.722571 2.524122 3.027928 0.000000 30 H 4.220393 3.720532 3.599846 1.789229 0.000000 31 H 3.598147 2.978655 2.305882 1.785379 1.792768 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189140 -1.115979 -0.463803 2 6 0 -0.181076 -0.606413 -0.052719 3 6 0 -1.264683 -1.639903 -0.338704 4 6 0 -2.671888 -1.129085 0.214249 5 8 0 -3.625371 -1.861765 -0.074181 6 8 0 -2.611980 -0.060246 0.883150 7 8 0 -0.522578 0.586030 -0.798132 8 6 0 -0.780260 1.705339 -0.062385 9 6 0 -1.911083 2.511445 -0.623586 10 8 0 -0.094254 2.015499 0.896124 11 7 0 2.436468 -0.322468 0.011444 12 6 0 3.649170 -1.148592 -0.302434 13 6 0 2.370927 -0.070579 1.496754 14 6 0 2.553429 0.998301 -0.703423 15 1 0 1.322649 -2.116862 -0.045156 16 1 0 1.275693 -1.177112 -1.552409 17 1 0 -0.235694 -0.371788 1.012524 18 1 0 -1.030546 -2.592517 0.154300 19 1 0 -1.345853 -1.830894 -1.414773 20 1 0 -2.821880 1.946461 -0.392490 21 1 0 -1.823587 2.603844 -1.710971 22 1 0 -1.942190 3.495863 -0.155020 23 1 0 3.674015 -1.354178 -1.374163 24 1 0 3.597531 -2.087181 0.251792 25 1 0 4.545389 -0.597059 -0.010735 26 1 0 2.202042 -1.020957 2.006537 27 1 0 3.323647 0.358089 1.815275 28 1 0 1.555050 0.627384 1.694844 29 1 0 3.524338 1.434886 -0.458802 30 1 0 2.480840 0.825433 -1.778279 31 1 0 1.754675 1.650509 -0.361963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0355764 0.4606843 0.3665055 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1011.4632117071 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.781840923 A.U. after 13 cycles Convg = 0.3494D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004992251 RMS 0.000792718 Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.03D-01 RLast= 2.12D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00222 0.00238 0.00277 0.00405 0.00547 Eigenvalues --- 0.01026 0.01498 0.01574 0.02186 0.02768 Eigenvalues --- 0.03459 0.04126 0.04357 0.04620 0.04764 Eigenvalues --- 0.04944 0.05019 0.05469 0.05554 0.05765 Eigenvalues --- 0.05775 0.05869 0.05893 0.05936 0.06222 Eigenvalues --- 0.06339 0.07724 0.07859 0.08363 0.09038 Eigenvalues --- 0.09299 0.09393 0.12987 0.13148 0.14648 Eigenvalues --- 0.15264 0.15503 0.15950 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16025 Eigenvalues --- 0.16085 0.16181 0.16672 0.18495 0.20721 Eigenvalues --- 0.24458 0.24610 0.25583 0.26460 0.27732 Eigenvalues --- 0.28136 0.29010 0.31000 0.31255 0.31460 Eigenvalues --- 0.32067 0.33928 0.34059 0.34145 0.34217 Eigenvalues --- 0.34320 0.34362 0.34380 0.34392 0.34396 Eigenvalues --- 0.34402 0.34435 0.34465 0.34480 0.34573 Eigenvalues --- 0.34676 0.34761 0.35489 0.35703 0.40270 Eigenvalues --- 0.41114 0.51520 0.64202 0.77290 0.93873 Eigenvalues --- 0.94984 1.026641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.90893 0.02133 -0.01369 0.06261 0.08436 DIIS coeff's: 0.03642 -0.03862 -0.07537 -0.13846 0.15426 DIIS coeff's: -0.00177 Cosine: 0.765 > 0.000 Length: 1.228 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02302328 RMS(Int)= 0.00025883 Iteration 2 RMS(Cart)= 0.00070486 RMS(Int)= 0.00004784 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00004784 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86974 -0.00041 -0.00025 0.00104 0.00079 2.87053 R2 2.93446 -0.00112 0.00278 -0.00273 0.00005 2.93452 R3 2.06565 0.00009 -0.00031 0.00067 0.00036 2.06601 R4 2.06689 -0.00024 -0.00027 -0.00033 -0.00060 2.06629 R5 2.88088 0.00030 0.00154 -0.00365 -0.00211 2.87877 R6 2.73468 -0.00244 0.00442 -0.00314 0.00127 2.73595 R7 2.06385 -0.00080 -0.00105 -0.00046 -0.00151 2.06234 R8 3.01583 0.00035 0.00612 -0.00024 0.00588 3.02171 R9 2.07470 0.00011 0.00015 -0.00007 0.00008 2.07478 R10 2.07095 0.00022 -0.00047 0.00053 0.00005 2.07100 R11 2.33681 0.00074 -0.00068 -0.00073 -0.00141 2.33540 R12 2.38543 0.00167 0.00110 0.00029 0.00139 2.38682 R13 2.57764 0.00049 0.00202 0.00490 0.00693 2.58457 R14 2.83050 -0.00057 0.00077 -0.00353 -0.00277 2.82774 R15 2.30325 0.00292 0.00076 0.00056 0.00132 2.30457 R16 2.07196 -0.00030 -0.00041 0.00025 -0.00015 2.07180 R17 2.06888 0.00002 -0.00026 -0.00002 -0.00028 2.06860 R18 2.06110 0.00017 0.00020 0.00009 0.00029 2.06139 R19 2.83562 -0.00023 0.00149 -0.00347 -0.00198 2.83365 R20 2.84960 -0.00048 0.00114 -0.00265 -0.00152 2.84808 R21 2.84663 0.00052 0.00200 -0.00088 0.00112 2.84775 R22 2.06273 -0.00001 -0.00020 0.00023 0.00003 2.06276 R23 2.06213 0.00004 -0.00017 0.00042 0.00025 2.06237 R24 2.06360 -0.00021 -0.00024 -0.00005 -0.00029 2.06331 R25 2.06285 -0.00002 -0.00009 0.00012 0.00003 2.06288 R26 2.06395 -0.00001 -0.00016 0.00025 0.00009 2.06403 R27 2.06322 -0.00035 -0.00106 -0.00013 -0.00119 2.06203 R28 2.06414 0.00003 -0.00019 0.00044 0.00024 2.06438 R29 2.06185 -0.00023 -0.00007 -0.00035 -0.00042 2.06143 R30 2.05275 0.00122 0.00054 0.00122 0.00176 2.05451 A1 2.06060 -0.00338 0.00158 -0.00431 -0.00275 2.05785 A2 1.88996 0.00142 0.00266 0.00656 0.00942 1.89938 A3 1.93862 0.00101 -0.00107 -0.00107 -0.00209 1.93653 A4 1.82614 0.00092 -0.00124 0.00088 -0.00035 1.82578 A5 1.84378 0.00050 -0.00407 -0.00189 -0.00605 1.83773 A6 1.89689 -0.00039 0.00179 0.00003 0.00202 1.89891 A7 1.94237 0.00140 0.00218 0.00226 0.00444 1.94681 A8 1.92835 -0.00175 0.00349 -0.00864 -0.00507 1.92329 A9 1.96194 -0.00050 0.00365 -0.00278 0.00084 1.96278 A10 1.86946 0.00073 -0.00409 0.00356 -0.00049 1.86897 A11 1.86823 -0.00001 -0.00277 0.00566 0.00288 1.87111 A12 1.88977 0.00022 -0.00327 0.00063 -0.00263 1.88714 A13 1.92278 0.00153 -0.00232 0.00412 0.00179 1.92457 A14 1.93093 -0.00055 0.00312 -0.00660 -0.00351 1.92742 A15 1.93370 -0.00029 -0.00017 0.00342 0.00322 1.93692 A16 1.88619 -0.00073 -0.00161 -0.00113 -0.00270 1.88349 A17 1.90783 -0.00014 0.00117 -0.00035 0.00081 1.90864 A18 1.88126 0.00014 -0.00016 0.00038 0.00023 1.88149 A19 1.99262 -0.00083 -0.00132 0.00078 -0.00053 1.99209 A20 1.99630 0.00089 -0.00154 0.00176 0.00023 1.99652 A21 2.29412 -0.00005 0.00292 -0.00250 0.00042 2.29454 A22 2.02964 -0.00499 -0.00243 -0.00995 -0.01238 2.01726 A23 1.96292 -0.00141 -0.00155 -0.00339 -0.00493 1.95799 A24 2.12549 0.00074 -0.00014 0.00280 0.00267 2.12816 A25 2.19275 0.00063 0.00139 0.00026 0.00168 2.19443 A26 1.84508 -0.00073 -0.00617 -0.00080 -0.00696 1.83812 A27 1.93609 0.00028 -0.00087 0.00314 0.00225 1.93833 A28 1.92443 -0.00022 0.00196 -0.00213 -0.00015 1.92428 A29 1.89570 0.00014 0.00176 -0.00085 0.00088 1.89658 A30 1.92927 0.00033 0.00169 -0.00053 0.00121 1.93048 A31 1.93136 0.00017 0.00132 0.00110 0.00240 1.93376 A32 1.87949 -0.00028 -0.00017 -0.00348 -0.00365 1.87584 A33 1.93040 0.00022 -0.00146 0.00265 0.00118 1.93158 A34 1.94461 -0.00024 -0.00101 0.00170 0.00068 1.94529 A35 1.91041 0.00011 0.00056 -0.00096 -0.00039 1.91002 A36 1.89726 0.00063 0.00228 0.00071 0.00300 1.90027 A37 1.90113 -0.00041 -0.00011 -0.00071 -0.00080 1.90032 A38 1.90441 -0.00052 -0.00102 -0.00118 -0.00212 1.90229 A39 1.90610 -0.00029 -0.00057 -0.00052 -0.00103 1.90507 A40 1.90640 -0.00023 -0.00056 -0.00012 -0.00062 1.90578 A41 1.91532 0.00033 0.00051 0.00034 0.00094 1.91626 A42 1.91635 0.00037 0.00049 0.00068 0.00123 1.91758 A43 1.91514 0.00033 0.00073 0.00077 0.00155 1.91670 A44 1.89788 -0.00000 -0.00056 0.00091 0.00045 1.89833 A45 1.89115 -0.00053 -0.00068 -0.00200 -0.00259 1.88857 A46 1.89439 -0.00089 -0.00405 0.00050 -0.00347 1.89092 A47 1.91821 0.00034 0.00068 0.00065 0.00145 1.91966 A48 1.93502 0.00045 0.00195 0.00041 0.00244 1.93746 A49 1.92626 0.00058 0.00195 -0.00052 0.00151 1.92777 A50 1.88934 -0.00032 -0.00030 -0.00209 -0.00229 1.88705 A51 1.90014 -0.00014 -0.00148 0.00094 -0.00043 1.89971 A52 1.89670 -0.00073 -0.00298 0.00027 -0.00263 1.89407 A53 1.92099 0.00028 0.00011 0.00105 0.00129 1.92229 A54 1.92114 0.00064 0.00229 0.00106 0.00341 1.92456 A55 1.93464 0.00024 0.00161 -0.00126 0.00046 1.93511 D1 -2.93056 -0.00068 -0.02613 -0.00675 -0.03290 -2.96346 D2 1.27809 -0.00135 -0.02479 -0.00702 -0.03182 1.24627 D3 -0.83510 -0.00006 -0.02570 0.00018 -0.02547 -0.86057 D4 -0.86181 -0.00061 -0.02453 -0.00331 -0.02778 -0.88959 D5 -2.93635 -0.00128 -0.02318 -0.00358 -0.02670 -2.96305 D6 1.23365 0.00002 -0.02409 0.00362 -0.02035 1.21330 D7 1.21983 0.00041 -0.02070 0.00020 -0.02061 1.19922 D8 -0.85471 -0.00026 -0.01936 -0.00007 -0.01953 -0.87424 D9 -2.96789 0.00104 -0.02027 0.00713 -0.01318 -2.98107 D10 2.96497 0.00023 0.00792 0.00767 0.01557 2.98054 D11 0.87814 0.00014 0.00818 0.00944 0.01760 0.89574 D12 -1.23915 0.00068 0.01003 0.00736 0.01735 -1.22180 D13 0.86287 -0.00023 0.00416 0.00119 0.00539 0.86826 D14 -1.22396 -0.00032 0.00442 0.00295 0.00742 -1.21654 D15 2.94194 0.00022 0.00626 0.00088 0.00717 2.94910 D16 -1.13795 -0.00040 0.00422 0.00157 0.00578 -1.13217 D17 3.05840 -0.00049 0.00448 0.00333 0.00782 3.06622 D18 0.94111 0.00005 0.00632 0.00126 0.00756 0.94868 D19 3.05861 -0.00025 -0.02731 0.00949 -0.01782 3.04078 D20 0.97412 0.00003 -0.02586 0.01244 -0.01339 0.96073 D21 -1.11126 0.00039 -0.02751 0.01403 -0.01347 -1.12473 D22 -1.11512 -0.00110 -0.02418 0.00250 -0.02172 -1.13684 D23 3.08358 -0.00082 -0.02273 0.00546 -0.01729 3.06629 D24 0.99820 -0.00046 -0.02438 0.00705 -0.01737 0.98083 D25 0.90855 -0.00049 -0.03136 0.00776 -0.02359 0.88496 D26 -1.17594 -0.00021 -0.02991 0.01071 -0.01916 -1.19509 D27 3.02187 0.00015 -0.03156 0.01230 -0.01924 3.00263 D28 -2.11775 0.00147 -0.00951 -0.02555 -0.03510 -2.15285 D29 2.04711 0.00034 -0.01169 -0.02545 -0.03722 2.00989 D30 0.03779 -0.00013 -0.00497 -0.03415 -0.03902 -0.00123 D31 3.04408 -0.00008 -0.00776 -0.01327 -0.02103 3.02304 D32 -0.11372 -0.00011 -0.00039 -0.01112 -0.01151 -0.12523 D33 -1.12762 -0.00029 -0.00640 -0.01957 -0.02594 -1.15356 D34 1.99777 -0.00032 0.00098 -0.01742 -0.01641 1.98135 D35 0.91537 -0.00061 -0.00678 -0.01994 -0.02674 0.88863 D36 -2.24243 -0.00064 0.00060 -0.01779 -0.01721 -2.25964 D37 -2.46376 0.00026 0.02065 0.00847 0.02905 -2.43471 D38 0.74258 0.00079 0.02383 0.01373 0.03763 0.78021 D39 1.27919 0.00060 -0.00030 0.03910 0.03881 1.31800 D40 -0.77259 0.00071 0.00171 0.03895 0.04063 -0.73196 D41 -2.91837 0.00045 -0.00070 0.03687 0.03613 -2.88225 D42 -1.93012 0.00005 -0.00389 0.03371 0.02987 -1.90025 D43 2.30128 0.00016 -0.00188 0.03356 0.03170 2.33297 D44 0.15550 -0.00010 -0.00429 0.03148 0.02719 0.18269 D45 1.01110 -0.00006 0.00001 0.01754 0.01755 1.02865 D46 -1.08249 0.00002 0.00014 0.01815 0.01830 -1.06419 D47 3.10613 -0.00006 -0.00019 0.01759 0.01740 3.12352 D48 3.11059 0.00010 -0.00156 0.01812 0.01657 3.12716 D49 1.01700 0.00018 -0.00143 0.01873 0.01732 1.03432 D50 -1.07757 0.00010 -0.00176 0.01817 0.01643 -1.06115 D51 -1.09794 0.00003 0.00005 0.01712 0.01715 -1.08079 D52 3.09166 0.00012 0.00019 0.01772 0.01790 3.10955 D53 0.99708 0.00003 -0.00015 0.01717 0.01700 1.01408 D54 0.91675 0.00010 0.00488 -0.00204 0.00285 0.91960 D55 3.00120 0.00020 0.00526 -0.00189 0.00336 3.00456 D56 -1.18986 0.00009 0.00508 -0.00338 0.00170 -1.18816 D57 -1.15136 0.00025 0.00564 0.00121 0.00687 -1.14449 D58 0.93309 0.00035 0.00602 0.00137 0.00737 0.94047 D59 3.02521 0.00023 0.00583 -0.00012 0.00571 3.03093 D60 3.05956 -0.00033 0.00259 0.00133 0.00393 3.06350 D61 -1.13917 -0.00023 0.00297 0.00149 0.00444 -1.13473 D62 0.95295 -0.00035 0.00279 -0.00001 0.00278 0.95573 D63 -2.97870 -0.00010 -0.02029 0.01125 -0.00902 -2.98773 D64 -0.89066 -0.00003 -0.02087 0.01184 -0.00904 -0.89970 D65 1.21822 -0.00027 -0.02133 0.01103 -0.01031 1.20792 D66 -0.91026 -0.00020 -0.01968 0.00845 -0.01121 -0.92147 D67 1.17779 -0.00012 -0.02025 0.00903 -0.01123 1.16656 D68 -2.99651 -0.00036 -0.02071 0.00823 -0.01250 -3.00901 D69 1.17023 0.00006 -0.01772 0.00729 -0.01040 1.15982 D70 -3.02492 0.00013 -0.01829 0.00787 -0.01042 -3.03533 D71 -0.91603 -0.00010 -0.01875 0.00707 -0.01169 -0.92772 Item Value Threshold Converged? Maximum Force 0.004992 0.002500 NO RMS Force 0.000793 0.001667 YES Maximum Displacement 0.114328 0.010000 NO RMS Displacement 0.023119 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519017 0.000000 3 C 2.515474 1.523381 0.000000 4 C 3.925229 2.562295 1.599017 0.000000 5 O 4.892079 3.666471 2.387552 1.235839 0.000000 6 O 4.172909 2.667856 2.412530 1.263049 2.278130 7 O 2.433529 1.447805 2.390128 2.946687 4.020945 8 C 3.472125 2.382584 3.368856 3.392650 4.524469 9 C 4.772866 3.594383 4.166126 3.762832 4.655592 10 O 3.669439 2.795302 4.021730 4.097458 5.301153 11 N 1.552880 2.631887 3.948114 5.178698 6.258865 12 C 2.461427 3.873579 4.944599 6.347283 7.321753 13 C 2.516992 3.039935 4.383845 5.323973 6.474480 14 C 2.528720 3.225835 4.639807 5.702947 6.816816 15 H 1.093285 2.138813 2.672594 4.140722 4.981400 16 H 1.093432 2.165879 2.845714 4.328301 5.160326 17 H 2.182900 1.091344 2.120219 2.667768 3.858430 18 H 2.731814 2.166550 1.097926 2.200548 2.715228 19 H 2.813228 2.171892 1.095924 2.218016 2.638166 20 H 5.036836 3.666373 3.858540 3.077684 3.820897 21 H 4.937774 3.941283 4.432376 4.222723 4.991369 22 H 5.587647 4.456052 5.147138 4.652875 5.547727 23 H 2.658814 4.140916 5.058631 6.551170 7.437393 24 H 2.678734 4.063395 4.925118 6.347021 7.247350 25 H 3.422908 4.723199 5.916874 7.243286 8.274985 26 H 2.673948 3.193656 4.269333 5.224897 6.290619 27 H 3.452210 4.090532 5.465537 6.393570 7.556562 28 H 2.795301 2.756018 4.159768 4.816052 6.024338 29 H 3.458819 4.238529 5.679572 6.725698 7.863084 30 H 2.681620 3.472678 4.691027 5.848880 6.860962 31 H 2.819932 2.968087 4.435824 5.230629 6.393330 6 7 8 9 10 6 O 0.000000 7 O 2.794508 0.000000 8 C 2.703613 1.367695 0.000000 9 C 3.044696 2.378083 1.496373 0.000000 10 O 3.236178 2.263262 1.219528 2.420285 0.000000 11 N 5.129592 3.174724 3.804358 5.223683 3.580535 12 C 6.463740 4.520286 5.275766 6.659185 5.068839 13 C 5.021248 3.732869 3.934271 5.425968 3.294474 14 C 5.501109 3.062829 3.468074 4.709278 3.289284 15 H 4.539726 3.362929 4.366526 5.671676 4.480393 16 H 4.733402 2.629875 3.860302 4.970364 4.283644 17 H 2.386301 2.066457 2.385953 3.692610 2.387612 18 H 3.068786 3.354345 4.291896 5.196458 4.755753 19 H 3.173965 2.620530 3.803260 4.395949 4.648411 20 H 2.361047 2.711680 2.075528 1.096352 3.002716 21 H 3.780993 2.551904 2.148149 1.094656 3.192186 22 H 3.748472 3.297093 2.135224 1.090842 2.592905 23 H 6.806536 4.633646 5.562640 6.826521 5.565799 24 H 6.556413 4.998397 5.796576 7.217698 5.572872 25 H 7.229185 5.236750 5.804376 7.191057 5.425302 26 H 5.044419 4.224136 4.538918 6.024501 3.971125 27 H 6.021640 4.628336 4.700513 6.154373 3.915594 28 H 4.295851 3.224694 3.104708 4.568059 2.301175 29 H 6.446481 4.103685 4.324531 5.533950 3.930548 30 H 5.817826 3.135433 3.802428 4.849266 3.942363 31 H 4.836427 2.495407 2.543712 3.761482 2.298711 11 12 13 14 15 11 N 0.000000 12 C 1.499502 0.000000 13 C 1.507139 2.454386 0.000000 14 C 1.506962 2.445742 2.451999 0.000000 15 H 2.112617 2.530467 2.765030 3.415100 0.000000 16 H 2.121975 2.669909 3.420460 2.660762 1.778019 17 H 2.861057 4.180224 2.685864 3.550545 2.568253 18 H 4.155485 4.929078 4.473394 5.136977 2.426515 19 H 4.319654 5.172889 5.056818 4.848746 3.055911 20 H 5.729058 7.160250 5.869959 5.456011 5.801282 21 H 5.437047 6.772203 5.908715 4.759145 5.902714 22 H 5.814994 7.272642 5.838376 5.174037 6.495712 23 H 2.122602 1.091567 3.401592 2.683230 2.817517 24 H 2.124475 1.091361 2.673994 3.396215 2.277798 25 H 2.125359 1.091858 2.687507 2.654516 3.556416 26 H 2.126427 2.723227 1.091629 3.397590 2.484014 27 H 2.119703 2.618536 1.092240 2.705005 3.684480 28 H 2.120653 3.391704 1.091180 2.620796 3.249914 29 H 2.118569 2.597552 2.716266 1.092425 4.199993 30 H 2.126719 2.724574 3.396448 1.090864 3.611463 31 H 2.119876 3.382215 2.609407 1.087201 3.799738 16 17 18 19 20 16 H 0.000000 17 H 3.083504 0.000000 18 H 3.177153 2.515741 0.000000 19 H 2.707179 3.042707 1.772625 0.000000 20 H 5.282227 3.713997 4.858325 4.126630 0.000000 21 H 4.892307 4.305879 5.517916 4.393840 1.780018 22 H 5.855833 4.373915 6.133857 5.457548 1.798282 23 H 2.402559 4.690054 5.105836 5.051694 7.339314 24 H 3.051754 4.271493 4.668141 5.235837 7.587495 25 H 3.653851 4.899355 5.935037 6.188874 7.793409 26 H 3.678940 2.736810 4.095245 5.034358 6.299734 27 H 4.223413 3.738000 5.548940 6.098882 6.705643 28 H 3.721492 2.173586 4.428718 4.917363 5.010516 29 H 3.615387 4.422694 6.107944 5.923313 6.352339 30 H 2.351223 4.076830 5.251042 4.647320 5.594152 31 H 3.099363 3.144875 5.081471 4.740439 4.567248 21 22 23 24 25 21 H 0.000000 22 H 1.798925 0.000000 23 H 6.768284 7.518285 0.000000 24 H 7.413821 7.873921 1.785890 0.000000 25 H 7.324109 7.679277 1.787129 1.786406 0.000000 26 H 6.562827 6.505972 3.702503 2.484055 3.102754 27 H 6.617076 6.438097 3.630942 2.929700 2.384420 28 H 5.175975 4.888436 4.217359 3.691794 3.646119 29 H 5.603546 5.847143 2.935632 3.602739 2.333443 30 H 4.657287 5.426418 2.503801 3.715236 3.074013 31 H 3.922373 4.134425 3.698071 4.212786 3.611656 26 27 28 29 30 26 H 0.000000 27 H 1.788793 0.000000 28 H 1.798997 1.793491 0.000000 29 H 3.715325 2.510052 3.017610 0.000000 30 H 4.220706 3.712990 3.598720 1.789964 0.000000 31 H 3.600096 2.980060 2.305405 1.788378 1.793637 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199779 -1.129817 -0.438589 2 6 0 -0.172959 -0.611464 -0.045765 3 6 0 -1.262206 -1.635771 -0.337357 4 6 0 -2.669368 -1.122658 0.222525 5 8 0 -3.628487 -1.836342 -0.090596 6 8 0 -2.602749 -0.066105 0.911400 7 8 0 -0.493975 0.578653 -0.805177 8 6 0 -0.792673 1.689037 -0.064626 9 6 0 -1.933843 2.464410 -0.643988 10 8 0 -0.126672 2.017598 0.902710 11 7 0 2.441324 -0.313097 0.011933 12 6 0 3.656906 -1.136324 -0.293296 13 6 0 2.384761 -0.031695 1.491487 14 6 0 2.539491 0.994982 -0.729839 15 1 0 1.343994 -2.118361 0.005545 16 1 0 1.289395 -1.215139 -1.524998 17 1 0 -0.237497 -0.364778 1.015373 18 1 0 -1.031541 -2.590681 0.152932 19 1 0 -1.346192 -1.823528 -1.413806 20 1 0 -2.832325 1.888424 -0.393075 21 1 0 -1.852269 2.529334 -1.733668 22 1 0 -1.978891 3.459350 -0.199012 23 1 0 3.682842 -1.348216 -1.363786 24 1 0 3.606203 -2.071277 0.267383 25 1 0 4.549939 -0.578904 -0.003591 26 1 0 2.233410 -0.973362 2.022533 27 1 0 3.334821 0.416841 1.790132 28 1 0 1.561343 0.659500 1.678324 29 1 0 3.504041 1.449136 -0.491555 30 1 0 2.471046 0.798792 -1.800731 31 1 0 1.728149 1.639925 -0.401540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0458452 0.4592027 0.3676565 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1012.0092709809 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.782048948 A.U. after 12 cycles Convg = 0.6649D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003570724 RMS 0.000612263 Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.75D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00227 0.00237 0.00280 0.00393 0.00451 Eigenvalues --- 0.00796 0.01467 0.01540 0.02327 0.03144 Eigenvalues --- 0.03471 0.04198 0.04429 0.04631 0.04767 Eigenvalues --- 0.04946 0.05014 0.05464 0.05542 0.05773 Eigenvalues --- 0.05793 0.05883 0.05930 0.05976 0.06221 Eigenvalues --- 0.06498 0.07690 0.08122 0.08407 0.09051 Eigenvalues --- 0.09201 0.09409 0.12997 0.13145 0.14658 Eigenvalues --- 0.15368 0.15467 0.15947 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16015 0.16018 Eigenvalues --- 0.16162 0.16277 0.16677 0.18496 0.21613 Eigenvalues --- 0.24475 0.24607 0.25542 0.26416 0.27412 Eigenvalues --- 0.28742 0.29800 0.30914 0.31252 0.31429 Eigenvalues --- 0.32579 0.34027 0.34137 0.34178 0.34217 Eigenvalues --- 0.34303 0.34367 0.34389 0.34392 0.34397 Eigenvalues --- 0.34406 0.34461 0.34472 0.34529 0.34609 Eigenvalues --- 0.34639 0.34813 0.35365 0.36886 0.40508 Eigenvalues --- 0.41569 0.53946 0.61997 0.76724 0.93791 Eigenvalues --- 0.94961 1.035241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.96418 0.31538 -0.19818 -0.07326 -0.08473 DIIS coeff's: 0.06778 0.03885 -0.05862 0.00974 0.05278 DIIS coeff's: -0.02451 -0.00941 Cosine: 0.795 > 0.000 Length: 1.055 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01627062 RMS(Int)= 0.00026797 Iteration 2 RMS(Cart)= 0.00028615 RMS(Int)= 0.00003126 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003126 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87053 -0.00094 -0.00102 0.00191 0.00089 2.87142 R2 2.93452 -0.00065 -0.00019 -0.00014 -0.00033 2.93419 R3 2.06601 -0.00016 0.00018 -0.00030 -0.00012 2.06589 R4 2.06629 0.00005 -0.00009 -0.00003 -0.00013 2.06616 R5 2.87877 0.00034 -0.00040 -0.00106 -0.00145 2.87732 R6 2.73595 -0.00115 -0.00065 -0.00090 -0.00155 2.73441 R7 2.06234 -0.00018 0.00010 -0.00109 -0.00100 2.06134 R8 3.02171 -0.00158 0.00013 -0.00420 -0.00407 3.01763 R9 2.07478 0.00032 -0.00017 0.00081 0.00064 2.07542 R10 2.07100 -0.00004 0.00004 -0.00021 -0.00017 2.07083 R11 2.33540 0.00114 -0.00024 0.00007 -0.00017 2.33522 R12 2.38682 0.00084 0.00004 0.00061 0.00064 2.38746 R13 2.58457 0.00091 0.00092 0.00175 0.00267 2.58724 R14 2.82774 0.00061 -0.00104 -0.00041 -0.00145 2.82628 R15 2.30457 0.00040 -0.00002 0.00109 0.00107 2.30565 R16 2.07180 -0.00011 -0.00007 -0.00011 -0.00018 2.07163 R17 2.06860 -0.00008 -0.00002 -0.00063 -0.00066 2.06795 R18 2.06139 0.00014 -0.00002 0.00060 0.00058 2.06197 R19 2.83365 0.00053 -0.00031 0.00057 0.00026 2.83391 R20 2.84808 0.00033 -0.00085 0.00154 0.00069 2.84876 R21 2.84775 0.00032 -0.00038 0.00157 0.00119 2.84894 R22 2.06276 -0.00003 -0.00001 0.00007 0.00007 2.06283 R23 2.06237 -0.00010 0.00009 -0.00019 -0.00010 2.06227 R24 2.06331 -0.00007 0.00009 -0.00026 -0.00018 2.06314 R25 2.06288 -0.00005 0.00004 -0.00001 0.00003 2.06291 R26 2.06403 -0.00007 0.00004 -0.00010 -0.00006 2.06398 R27 2.06203 0.00029 0.00030 -0.00015 0.00015 2.06218 R28 2.06438 -0.00002 0.00007 0.00000 0.00008 2.06446 R29 2.06143 -0.00014 0.00001 -0.00035 -0.00035 2.06109 R30 2.05451 0.00016 -0.00002 0.00046 0.00044 2.05495 A1 2.05785 -0.00357 -0.00460 0.00135 -0.00326 2.05459 A2 1.89938 0.00086 0.00138 0.00157 0.00291 1.90229 A3 1.93653 0.00106 0.00026 -0.00060 -0.00040 1.93614 A4 1.82578 0.00115 0.00138 -0.00159 -0.00017 1.82561 A5 1.83773 0.00106 0.00173 -0.00120 0.00052 1.83824 A6 1.89891 -0.00046 0.00021 0.00035 0.00054 1.89946 A7 1.94681 0.00050 0.00309 -0.00024 0.00287 1.94968 A8 1.92329 -0.00127 -0.00284 0.00072 -0.00218 1.92111 A9 1.96278 -0.00054 -0.00249 -0.00334 -0.00589 1.95689 A10 1.86897 0.00124 0.00076 0.00321 0.00401 1.87298 A11 1.87111 0.00014 0.00217 -0.00067 0.00156 1.87267 A12 1.88714 0.00004 -0.00050 0.00063 0.00009 1.88723 A13 1.92457 0.00022 0.00011 -0.00125 -0.00115 1.92343 A14 1.92742 -0.00007 -0.00084 -0.00098 -0.00180 1.92562 A15 1.93692 0.00000 0.00095 0.00199 0.00296 1.93988 A16 1.88349 -0.00006 -0.00032 -0.00033 -0.00067 1.88282 A17 1.90864 -0.00005 -0.00048 0.00127 0.00078 1.90942 A18 1.88149 -0.00005 0.00053 -0.00073 -0.00019 1.88130 A19 1.99209 0.00003 0.00051 0.00183 0.00219 1.99428 A20 1.99652 -0.00046 -0.00018 -0.00127 -0.00161 1.99491 A21 2.29454 0.00043 0.00010 -0.00057 -0.00063 2.29392 A22 2.01726 -0.00210 -0.00295 -0.00157 -0.00452 2.01274 A23 1.95799 0.00122 0.00107 0.00221 0.00321 1.96120 A24 2.12816 -0.00194 -0.00225 -0.00275 -0.00506 2.12310 A25 2.19443 0.00068 0.00069 0.00022 0.00083 2.19526 A26 1.83812 0.00014 -0.00128 -0.00009 -0.00136 1.83676 A27 1.93833 -0.00002 0.00080 -0.00076 0.00004 1.93838 A28 1.92428 0.00009 0.00009 0.00114 0.00122 1.92551 A29 1.89658 -0.00002 0.00051 -0.00017 0.00036 1.89694 A30 1.93048 -0.00025 0.00001 -0.00193 -0.00192 1.92856 A31 1.93376 0.00005 -0.00019 0.00166 0.00146 1.93523 A32 1.87584 0.00013 0.00154 -0.00322 -0.00167 1.87416 A33 1.93158 -0.00034 -0.00165 0.00247 0.00082 1.93239 A34 1.94529 0.00009 0.00034 0.00247 0.00280 1.94809 A35 1.91002 0.00037 0.00086 -0.00014 0.00071 1.91074 A36 1.90027 -0.00002 0.00105 -0.00176 -0.00071 1.89956 A37 1.90032 -0.00022 -0.00199 0.00005 -0.00196 1.89836 A38 1.90229 -0.00010 0.00046 -0.00095 -0.00050 1.90179 A39 1.90507 -0.00008 0.00048 -0.00072 -0.00025 1.90483 A40 1.90578 -0.00007 0.00060 -0.00066 -0.00007 1.90571 A41 1.91626 0.00008 -0.00041 0.00068 0.00026 1.91652 A42 1.91758 0.00008 -0.00050 0.00072 0.00021 1.91779 A43 1.91670 0.00009 -0.00056 0.00090 0.00033 1.91703 A44 1.89833 -0.00006 0.00063 -0.00037 0.00026 1.89859 A45 1.88857 -0.00003 0.00078 -0.00180 -0.00103 1.88754 A46 1.89092 -0.00010 -0.00079 0.00112 0.00033 1.89125 A47 1.91966 0.00007 0.00003 -0.00001 0.00000 1.91966 A48 1.93746 -0.00000 -0.00032 0.00088 0.00056 1.93802 A49 1.92777 0.00011 -0.00028 0.00012 -0.00016 1.92761 A50 1.88705 -0.00013 0.00045 -0.00190 -0.00146 1.88560 A51 1.89971 -0.00008 0.00082 -0.00056 0.00026 1.89997 A52 1.89407 -0.00012 -0.00008 -0.00013 -0.00022 1.89385 A53 1.92229 0.00013 -0.00015 0.00077 0.00061 1.92290 A54 1.92456 0.00021 -0.00085 0.00168 0.00083 1.92538 A55 1.93511 -0.00002 -0.00011 0.00004 -0.00008 1.93503 D1 -2.96346 0.00013 0.00144 0.00101 0.00247 -2.96099 D2 1.24627 -0.00091 0.00034 -0.00333 -0.00294 1.24332 D3 -0.86057 0.00030 0.00478 -0.00238 0.00239 -0.85818 D4 -0.88959 -0.00009 0.00128 0.00107 0.00233 -0.88726 D5 -2.96305 -0.00114 0.00019 -0.00327 -0.00309 -2.96614 D6 1.21330 0.00007 0.00462 -0.00232 0.00224 1.21554 D7 1.19922 0.00054 0.00247 0.00212 0.00461 1.20383 D8 -0.87424 -0.00050 0.00137 -0.00221 -0.00081 -0.87504 D9 -2.98107 0.00070 0.00580 -0.00126 0.00452 -2.97655 D10 2.98054 0.00001 -0.00211 0.00243 0.00033 2.98087 D11 0.89574 -0.00033 -0.00314 0.00315 0.00001 0.89576 D12 -1.22180 0.00012 0.00034 -0.00030 0.00003 -1.22176 D13 0.86826 0.00022 -0.00205 0.00079 -0.00127 0.86698 D14 -1.21654 -0.00011 -0.00309 0.00151 -0.00159 -1.21813 D15 2.94910 0.00034 0.00040 -0.00193 -0.00157 2.94754 D16 -1.13217 -0.00019 -0.00361 0.00157 -0.00202 -1.13419 D17 3.06622 -0.00052 -0.00465 0.00229 -0.00233 3.06388 D18 0.94868 -0.00007 -0.00116 -0.00116 -0.00231 0.94636 D19 3.04078 0.00004 0.00439 0.00116 0.00556 3.04634 D20 0.96073 0.00002 0.00527 0.00298 0.00823 0.96896 D21 -1.12473 0.00013 0.00449 0.00324 0.00774 -1.11700 D22 -1.13684 -0.00042 0.00318 0.00396 0.00717 -1.12967 D23 3.06629 -0.00044 0.00406 0.00578 0.00985 3.07614 D24 0.98083 -0.00034 0.00328 0.00604 0.00935 0.99018 D25 0.88496 0.00030 0.00411 0.00594 0.01004 0.89500 D26 -1.19509 0.00028 0.00499 0.00776 0.01271 -1.18238 D27 3.00263 0.00039 0.00420 0.00802 0.01221 3.01485 D28 -2.15285 0.00237 0.00785 0.00077 0.00859 -2.14426 D29 2.00989 0.00173 0.00525 -0.00136 0.00389 2.01378 D30 -0.00123 0.00091 0.00247 -0.00251 -0.00001 -0.00124 D31 3.02304 0.00016 0.00051 -0.00838 -0.00786 3.01518 D32 -0.12523 -0.00025 -0.00356 -0.00943 -0.01299 -0.13822 D33 -1.15356 0.00017 -0.00060 -0.01053 -0.01114 -1.16470 D34 1.98135 -0.00024 -0.00467 -0.01158 -0.01627 1.96508 D35 0.88863 0.00005 -0.00044 -0.01089 -0.01132 0.87731 D36 -2.25964 -0.00036 -0.00451 -0.01194 -0.01645 -2.27609 D37 -2.43471 0.00003 0.00001 0.00222 0.00233 -2.43239 D38 0.78021 0.00061 0.00885 0.00671 0.01546 0.79567 D39 1.31800 0.00073 0.01080 0.03071 0.04153 1.35953 D40 -0.73196 0.00068 0.01046 0.03136 0.04186 -0.69010 D41 -2.88225 0.00056 0.01010 0.02897 0.03910 -2.84315 D42 -1.90025 -0.00001 0.00161 0.02588 0.02745 -1.87280 D43 2.33297 -0.00006 0.00128 0.02652 0.02778 2.36076 D44 0.18269 -0.00018 0.00091 0.02413 0.02502 0.20771 D45 1.02865 0.00008 0.00289 -0.00312 -0.00023 1.02842 D46 -1.06419 0.00009 0.00285 -0.00295 -0.00010 -1.06429 D47 3.12352 0.00008 0.00290 -0.00322 -0.00032 3.12321 D48 3.12716 -0.00004 0.00230 -0.00213 0.00017 3.12734 D49 1.03432 -0.00003 0.00226 -0.00196 0.00030 1.03462 D50 -1.06115 -0.00004 0.00231 -0.00222 0.00008 -1.06107 D51 -1.08079 -0.00009 0.00100 -0.00320 -0.00220 -1.08299 D52 3.10955 -0.00008 0.00096 -0.00303 -0.00207 3.10748 D53 1.01408 -0.00010 0.00100 -0.00329 -0.00229 1.01179 D54 0.91960 0.00016 0.00207 0.00675 0.00882 0.92842 D55 3.00456 0.00019 0.00289 0.00548 0.00838 3.01294 D56 -1.18816 0.00025 0.00256 0.00523 0.00779 -1.18037 D57 -1.14449 -0.00003 0.00065 0.00929 0.00994 -1.13455 D58 0.94047 0.00000 0.00147 0.00803 0.00950 0.94996 D59 3.03093 0.00006 0.00113 0.00778 0.00891 3.03984 D60 3.06350 -0.00010 0.00007 0.01148 0.01154 3.07503 D61 -1.13473 -0.00007 0.00088 0.01021 0.01109 -1.12364 D62 0.95573 -0.00001 0.00055 0.00996 0.01051 0.96624 D63 -2.98773 -0.00025 0.00822 -0.00247 0.00575 -2.98197 D64 -0.89970 -0.00021 0.00875 -0.00296 0.00579 -0.89391 D65 1.20792 -0.00035 0.00903 -0.00331 0.00572 1.21364 D66 -0.92147 -0.00004 0.01098 -0.00605 0.00493 -0.91654 D67 1.16656 -0.00000 0.01151 -0.00654 0.00496 1.17152 D68 -3.00901 -0.00015 0.01179 -0.00690 0.00489 -3.00412 D69 1.15982 0.00027 0.01146 -0.00722 0.00424 1.16406 D70 -3.03533 0.00031 0.01198 -0.00772 0.00427 -3.03106 D71 -0.92772 0.00017 0.01227 -0.00807 0.00420 -0.92352 Item Value Threshold Converged? Maximum Force 0.003571 0.002500 NO RMS Force 0.000612 0.001667 YES Maximum Displacement 0.079944 0.010000 NO RMS Displacement 0.016292 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519488 0.000000 3 C 2.517683 1.522612 0.000000 4 C 3.924300 2.558862 1.596863 0.000000 5 O 4.893454 3.663969 2.387232 1.235747 0.000000 6 O 4.168781 2.663050 2.409678 1.263389 2.278034 7 O 2.431408 1.446986 2.392379 2.942806 4.016174 8 C 3.465263 2.379669 3.371261 3.392502 4.523670 9 C 4.770548 3.592810 4.172195 3.761949 4.654195 10 O 3.652257 2.791962 4.025868 4.109191 5.312729 11 N 1.552704 2.629557 3.947598 5.173457 6.256304 12 C 2.459884 3.871496 4.945635 6.344487 7.322924 13 C 2.517853 3.037534 4.380829 5.317375 6.470623 14 C 2.531497 3.226110 4.641990 5.697377 6.812471 15 H 1.093224 2.141318 2.677479 4.145446 4.989904 16 H 1.093366 2.165961 2.850377 4.327683 5.161894 17 H 2.178769 1.090816 2.120334 2.670272 3.861875 18 H 2.736701 2.164829 1.098267 2.198394 2.719181 19 H 2.814753 2.173268 1.095834 2.216622 2.635023 20 H 5.051362 3.677918 3.886297 3.092344 3.839694 21 H 4.929549 3.925038 4.410807 4.184485 4.946928 22 H 5.579034 4.457709 5.161975 4.673701 5.569345 23 H 2.656412 4.138523 5.060660 6.548622 7.438727 24 H 2.676702 4.061272 4.925908 6.346057 7.251401 25 H 3.421615 4.720902 5.917196 7.239200 8.274679 26 H 2.679283 3.199956 4.274978 5.230576 6.299853 27 H 3.452771 4.086141 5.462056 6.384691 7.550980 28 H 2.792772 2.747887 4.148151 4.799835 6.009402 29 H 3.459721 4.238933 5.681165 6.720635 7.859146 30 H 2.682924 3.470545 4.692561 5.841319 6.854543 31 H 2.825959 2.971798 4.440214 5.226186 6.389178 6 7 8 9 10 6 O 0.000000 7 O 2.791627 0.000000 8 C 2.703318 1.369109 0.000000 9 C 3.040613 2.381135 1.495604 0.000000 10 O 3.251942 2.261829 1.220095 2.420583 0.000000 11 N 5.119059 3.167494 3.787082 5.209288 3.546116 12 C 6.454907 4.513671 5.259343 6.646823 5.033355 13 C 5.007573 3.725417 3.913472 5.403756 3.259038 14 C 5.491196 3.057259 3.451053 4.694309 3.251031 15 H 4.539692 3.362767 4.361420 5.671177 4.466056 16 H 4.730481 2.627361 3.854924 4.972100 4.265667 17 H 2.385354 2.065422 2.380476 3.686162 2.385912 18 H 3.060190 3.355514 4.289055 5.197689 4.752626 19 H 3.176721 2.630546 3.815897 4.417368 4.658118 20 H 2.353033 2.733508 2.073761 1.096257 2.992784 21 H 3.746888 2.541498 2.147241 1.094310 3.198456 22 H 3.772749 3.296265 2.135657 1.091148 2.596535 23 H 6.798897 4.627104 5.548254 6.818270 5.531869 24 H 6.548647 4.992435 5.781158 7.206237 5.540836 25 H 7.218573 5.229241 5.785276 7.174384 5.385242 26 H 5.042652 4.225623 4.528816 6.013174 3.950273 27 H 6.003939 4.615540 4.671132 6.121610 3.868025 28 H 4.273693 3.214640 3.081796 4.541543 2.268272 29 H 6.437223 4.099576 4.308999 5.518875 3.892544 30 H 5.806804 3.126832 3.785598 4.836600 3.906155 31 H 4.827566 2.494294 2.527786 3.745332 2.260660 11 12 13 14 15 11 N 0.000000 12 C 1.499642 0.000000 13 C 1.507501 2.455417 0.000000 14 C 1.507592 2.445751 2.451088 0.000000 15 H 2.112288 2.527690 2.766569 3.416908 0.000000 16 H 2.122177 2.669518 3.421294 2.663470 1.778260 17 H 2.851287 4.170894 2.675088 3.543515 2.566917 18 H 4.156736 4.933876 4.468689 5.140931 2.435048 19 H 4.321186 5.174104 5.055959 4.856333 3.055712 20 H 5.723890 7.160967 5.844568 5.451216 5.817187 21 H 5.430598 6.768229 5.897048 4.761720 5.892987 22 H 5.787836 7.244269 5.809316 5.136822 6.492301 23 H 2.122386 1.091602 3.402267 2.683633 2.813824 24 H 2.124378 1.091306 2.675021 3.396246 2.274290 25 H 2.125364 1.091765 2.688488 2.653071 3.553913 26 H 2.126944 2.719749 1.091644 3.397666 2.489731 27 H 2.119239 2.623113 1.092209 2.697268 3.688092 28 H 2.121275 3.393163 1.091261 2.624483 3.246940 29 H 2.118070 2.593868 2.715916 1.092465 4.199010 30 H 2.127321 2.727054 3.395720 1.090681 3.612744 31 H 2.120437 3.382154 2.605962 1.087432 3.804532 16 17 18 19 20 16 H 0.000000 17 H 3.079990 0.000000 18 H 3.187960 2.509784 0.000000 19 H 2.712188 3.044469 1.772706 0.000000 20 H 5.309466 3.708013 4.876821 4.180100 0.000000 21 H 4.887417 4.288617 5.495563 4.385759 1.779890 22 H 5.845828 4.377043 6.144348 5.482182 1.797256 23 H 2.401138 4.681279 5.113803 5.053928 7.350789 24 H 3.051422 4.262525 4.672480 5.234650 7.588279 25 H 3.653255 4.889314 5.938326 6.190313 7.786051 26 H 3.683564 2.736817 4.097721 5.039075 6.286090 27 H 4.223555 3.725398 5.545975 6.097782 6.668416 28 H 3.719527 2.156398 4.412904 4.910451 4.972479 29 H 3.615782 4.415966 6.110333 5.929882 6.343111 30 H 2.353080 4.068578 5.257051 4.654651 5.600150 31 H 3.105637 3.140772 5.085421 4.752329 4.556329 21 22 23 24 25 21 H 0.000000 22 H 1.799800 0.000000 23 H 6.766825 7.491037 0.000000 24 H 7.406294 7.851015 1.786039 0.000000 25 H 7.321881 7.643374 1.787210 1.786492 0.000000 26 H 6.555514 6.492518 3.700205 2.479935 3.096898 27 H 6.601050 6.392841 3.634046 2.937313 2.389061 28 H 5.161579 4.860334 4.218212 3.691116 3.649944 29 H 5.611690 5.807057 2.932129 3.599076 2.328039 30 H 4.659393 5.388250 2.507123 3.717639 3.075543 31 H 3.927161 4.096454 3.699303 4.212723 3.609179 26 27 28 29 30 26 H 0.000000 27 H 1.788781 0.000000 28 H 1.799423 1.793432 0.000000 29 H 3.712129 2.502230 3.026012 0.000000 30 H 4.221590 3.707569 3.599756 1.790227 0.000000 31 H 3.600730 2.966499 2.306595 1.789115 1.793628 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193635 -1.138429 -0.438087 2 6 0 -0.178801 -0.616303 -0.047386 3 6 0 -1.271642 -1.638001 -0.330549 4 6 0 -2.674828 -1.111870 0.221019 5 8 0 -3.640191 -1.816908 -0.092135 6 8 0 -2.599417 -0.056367 0.911222 7 8 0 -0.493138 0.572889 -0.809478 8 6 0 -0.778520 1.686482 -0.065888 9 6 0 -1.917505 2.472814 -0.632657 10 8 0 -0.090935 2.012955 0.887671 11 7 0 2.433190 -0.318725 0.011890 12 6 0 3.649017 -1.143297 -0.289397 13 6 0 2.374463 -0.031454 1.490601 14 6 0 2.534785 0.988333 -0.732497 15 1 0 1.339138 -2.125601 0.008523 16 1 0 1.283703 -1.225717 -1.524235 17 1 0 -0.236319 -0.365244 1.012586 18 1 0 -1.046021 -2.587548 0.173085 19 1 0 -1.355251 -1.840135 -1.404330 20 1 0 -2.820509 1.926305 -0.336534 21 1 0 -1.868851 2.503593 -1.725452 22 1 0 -1.926872 3.480921 -0.215239 23 1 0 3.675479 -1.358559 -1.359237 24 1 0 3.597296 -2.076262 0.274387 25 1 0 4.541767 -0.585023 -0.000816 26 1 0 2.232455 -0.972125 2.026006 27 1 0 3.320759 0.427051 1.785928 28 1 0 1.545127 0.653402 1.675055 29 1 0 3.501786 1.438154 -0.495751 30 1 0 2.463686 0.790968 -1.802813 31 1 0 1.726112 1.636696 -0.403588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0488387 0.4604381 0.3684619 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1012.8455538753 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.782165236 A.U. after 12 cycles Convg = 0.3610D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001266580 RMS 0.000205526 Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.04D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00231 0.00240 0.00282 0.00341 0.00432 Eigenvalues --- 0.00702 0.01471 0.01546 0.02474 0.03114 Eigenvalues --- 0.03513 0.04308 0.04513 0.04621 0.04764 Eigenvalues --- 0.04948 0.05039 0.05454 0.05616 0.05774 Eigenvalues --- 0.05799 0.05877 0.05934 0.05988 0.06221 Eigenvalues --- 0.06648 0.07664 0.08226 0.08551 0.09042 Eigenvalues --- 0.09332 0.09536 0.13065 0.13404 0.14768 Eigenvalues --- 0.15344 0.15515 0.15982 0.15991 0.16000 Eigenvalues --- 0.16000 0.16002 0.16014 0.16018 0.16047 Eigenvalues --- 0.16163 0.16276 0.16657 0.18485 0.21694 Eigenvalues --- 0.24417 0.24572 0.25562 0.26451 0.27209 Eigenvalues --- 0.28611 0.29751 0.31037 0.31294 0.31412 Eigenvalues --- 0.32552 0.34019 0.34137 0.34198 0.34217 Eigenvalues --- 0.34249 0.34369 0.34382 0.34396 0.34398 Eigenvalues --- 0.34404 0.34454 0.34461 0.34525 0.34606 Eigenvalues --- 0.34623 0.34819 0.35274 0.36482 0.39604 Eigenvalues --- 0.41104 0.53122 0.65636 0.75957 0.93952 Eigenvalues --- 0.95099 1.054051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.09130 -0.01498 -0.03301 -0.01730 -0.00830 DIIS coeff's: -0.02934 -0.01449 0.02382 0.00023 0.02171 DIIS coeff's: -0.03408 0.01798 -0.00354 Cosine: 0.912 > 0.500 Length: 0.879 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00948389 RMS(Int)= 0.00009769 Iteration 2 RMS(Cart)= 0.00010602 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87142 -0.00003 -0.00019 0.00070 0.00051 2.87193 R2 2.93419 -0.00026 -0.00008 -0.00075 -0.00083 2.93336 R3 2.06589 -0.00013 0.00007 -0.00035 -0.00028 2.06561 R4 2.06616 0.00010 -0.00008 0.00026 0.00018 2.06634 R5 2.87732 0.00013 -0.00095 0.00048 -0.00047 2.87685 R6 2.73441 -0.00035 -0.00023 -0.00092 -0.00115 2.73326 R7 2.06134 0.00004 -0.00013 -0.00013 -0.00026 2.06108 R8 3.01763 -0.00082 -0.00015 -0.00255 -0.00270 3.01493 R9 2.07542 0.00013 0.00002 0.00039 0.00042 2.07584 R10 2.07083 0.00002 0.00007 -0.00006 0.00001 2.07084 R11 2.33522 0.00119 0.00002 0.00060 0.00062 2.33584 R12 2.38746 0.00127 0.00030 0.00100 0.00130 2.38876 R13 2.58724 0.00037 0.00107 0.00095 0.00202 2.58927 R14 2.82628 0.00062 -0.00040 0.00038 -0.00002 2.82626 R15 2.30565 0.00011 0.00022 0.00009 0.00031 2.30595 R16 2.07163 0.00023 0.00003 0.00052 0.00055 2.07217 R17 2.06795 -0.00009 -0.00008 -0.00043 -0.00050 2.06744 R18 2.06197 0.00004 0.00006 0.00021 0.00027 2.06224 R19 2.83391 0.00052 -0.00041 0.00177 0.00137 2.83528 R20 2.84876 0.00014 -0.00025 0.00036 0.00011 2.84887 R21 2.84894 0.00013 -0.00014 0.00082 0.00069 2.84962 R22 2.06283 -0.00005 0.00002 -0.00013 -0.00011 2.06272 R23 2.06227 -0.00006 0.00002 -0.00016 -0.00013 2.06214 R24 2.06314 -0.00001 -0.00002 -0.00004 -0.00006 2.06308 R25 2.06291 -0.00001 0.00002 -0.00001 0.00001 2.06292 R26 2.06398 -0.00003 0.00002 -0.00006 -0.00004 2.06393 R27 2.06218 0.00004 0.00013 -0.00012 0.00002 2.06220 R28 2.06446 -0.00007 0.00003 -0.00016 -0.00013 2.06433 R29 2.06109 0.00001 -0.00005 -0.00005 -0.00010 2.06099 R30 2.05495 -0.00014 0.00013 -0.00031 -0.00018 2.05477 A1 2.05459 -0.00029 -0.00131 -0.00074 -0.00206 2.05253 A2 1.90229 -0.00014 0.00119 -0.00122 -0.00003 1.90226 A3 1.93614 0.00027 -0.00025 0.00158 0.00130 1.93744 A4 1.82561 0.00022 0.00040 -0.00058 -0.00017 1.82544 A5 1.83824 -0.00003 -0.00000 0.00054 0.00053 1.83878 A6 1.89946 -0.00002 0.00010 0.00043 0.00050 1.89996 A7 1.94968 -0.00013 0.00113 0.00005 0.00118 1.95086 A8 1.92111 0.00007 -0.00114 0.00094 -0.00021 1.92090 A9 1.95689 0.00003 -0.00096 -0.00057 -0.00155 1.95534 A10 1.87298 0.00012 0.00031 0.00017 0.00048 1.87346 A11 1.87267 -0.00005 0.00081 -0.00143 -0.00064 1.87203 A12 1.88723 -0.00003 -0.00001 0.00085 0.00080 1.88803 A13 1.92343 -0.00025 -0.00072 -0.00047 -0.00120 1.92223 A14 1.92562 0.00010 -0.00078 -0.00015 -0.00093 1.92468 A15 1.93988 -0.00002 0.00104 0.00005 0.00109 1.94097 A16 1.88282 0.00008 -0.00003 0.00038 0.00035 1.88317 A17 1.90942 0.00021 0.00025 0.00115 0.00140 1.91082 A18 1.88130 -0.00010 0.00026 -0.00095 -0.00070 1.88060 A19 1.99428 -0.00011 0.00014 0.00085 0.00097 1.99525 A20 1.99491 -0.00012 -0.00071 0.00035 -0.00038 1.99453 A21 2.29392 0.00023 0.00062 -0.00121 -0.00061 2.29331 A22 2.01274 -0.00019 -0.00249 0.00051 -0.00198 2.01076 A23 1.96120 0.00005 0.00020 0.00056 0.00074 1.96194 A24 2.12310 0.00003 -0.00080 0.00064 -0.00017 2.12292 A25 2.19526 -0.00005 0.00053 -0.00036 0.00015 2.19541 A26 1.83676 0.00010 -0.00032 -0.00101 -0.00133 1.83542 A27 1.93838 -0.00003 0.00020 0.00018 0.00038 1.93876 A28 1.92551 0.00003 -0.00010 0.00106 0.00095 1.92646 A29 1.89694 -0.00020 0.00003 -0.00176 -0.00174 1.89520 A30 1.92856 -0.00001 -0.00014 -0.00003 -0.00018 1.92838 A31 1.93523 0.00010 0.00032 0.00139 0.00170 1.93693 A32 1.87416 0.00011 -0.00031 0.00113 0.00082 1.87498 A33 1.93239 -0.00014 0.00045 -0.00164 -0.00119 1.93120 A34 1.94809 -0.00001 0.00041 0.00005 0.00046 1.94855 A35 1.91074 0.00008 0.00010 0.00067 0.00076 1.91150 A36 1.89956 -0.00006 0.00005 0.00051 0.00056 1.90013 A37 1.89836 0.00002 -0.00068 -0.00065 -0.00133 1.89703 A38 1.90179 -0.00006 -0.00014 -0.00021 -0.00035 1.90144 A39 1.90483 -0.00001 -0.00012 0.00020 0.00007 1.90489 A40 1.90571 -0.00004 -0.00006 0.00013 0.00006 1.90577 A41 1.91652 0.00004 0.00010 0.00001 0.00011 1.91663 A42 1.91779 0.00005 0.00012 -0.00002 0.00009 1.91788 A43 1.91703 0.00003 0.00013 -0.00011 0.00002 1.91705 A44 1.89859 -0.00012 0.00009 -0.00042 -0.00034 1.89825 A45 1.88754 0.00002 -0.00041 0.00031 -0.00012 1.88743 A46 1.89125 -0.00022 -0.00002 -0.00158 -0.00161 1.88964 A47 1.91966 0.00006 0.00012 0.00031 0.00042 1.92008 A48 1.93802 0.00017 0.00029 0.00091 0.00120 1.93921 A49 1.92761 0.00008 -0.00003 0.00042 0.00038 1.92799 A50 1.88560 -0.00002 -0.00043 0.00025 -0.00019 1.88540 A51 1.89997 -0.00016 0.00018 -0.00075 -0.00058 1.89939 A52 1.89385 -0.00012 -0.00018 -0.00068 -0.00088 1.89298 A53 1.92290 0.00008 0.00025 0.00040 0.00064 1.92353 A54 1.92538 0.00012 0.00008 0.00107 0.00114 1.92653 A55 1.93503 0.00008 0.00016 -0.00032 -0.00018 1.93485 D1 -2.96099 0.00002 -0.00113 0.00580 0.00467 -2.95632 D2 1.24332 -0.00008 -0.00151 0.00494 0.00345 1.24677 D3 -0.85818 -0.00011 0.00000 0.00360 0.00360 -0.85459 D4 -0.88726 0.00000 -0.00053 0.00357 0.00302 -0.88424 D5 -2.96614 -0.00010 -0.00091 0.00271 0.00180 -2.96434 D6 1.21554 -0.00013 0.00060 0.00137 0.00195 1.21749 D7 1.20383 0.00006 0.00013 0.00429 0.00442 1.20826 D8 -0.87504 -0.00005 -0.00025 0.00343 0.00320 -0.87184 D9 -2.97655 -0.00008 0.00126 0.00209 0.00335 -2.97320 D10 2.98087 -0.00014 0.00219 -0.00273 -0.00055 2.98031 D11 0.89576 -0.00023 0.00200 -0.00329 -0.00129 0.89446 D12 -1.22176 -0.00014 0.00229 -0.00137 0.00092 -1.22085 D13 0.86698 0.00005 0.00115 -0.00025 0.00090 0.86788 D14 -1.21813 -0.00003 0.00097 -0.00081 0.00016 -1.21797 D15 2.94754 0.00005 0.00125 0.00111 0.00237 2.94990 D16 -1.13419 -0.00001 0.00089 -0.00071 0.00018 -1.13401 D17 3.06388 -0.00010 0.00071 -0.00127 -0.00055 3.06333 D18 0.94636 -0.00001 0.00099 0.00065 0.00165 0.94802 D19 3.04634 -0.00011 -0.00002 -0.00126 -0.00128 3.04506 D20 0.96896 -0.00011 0.00096 -0.00134 -0.00038 0.96858 D21 -1.11700 -0.00004 0.00049 -0.00009 0.00041 -1.11659 D22 -1.12967 -0.00003 -0.00055 0.00004 -0.00052 -1.13019 D23 3.07614 -0.00003 0.00043 -0.00005 0.00038 3.07652 D24 0.99018 0.00004 -0.00004 0.00121 0.00117 0.99135 D25 0.89500 -0.00003 -0.00005 0.00039 0.00034 0.89534 D26 -1.18238 -0.00003 0.00093 0.00031 0.00124 -1.18114 D27 3.01485 0.00004 0.00046 0.00156 0.00202 3.01687 D28 -2.14426 0.00013 -0.00145 0.00150 0.00006 -2.14420 D29 2.01378 0.00018 -0.00235 0.00078 -0.00156 2.01222 D30 -0.00124 0.00019 -0.00338 0.00193 -0.00146 -0.00270 D31 3.01518 -0.00008 -0.00169 -0.00824 -0.00993 3.00525 D32 -0.13822 -0.00015 -0.00271 -0.00851 -0.01122 -0.14944 D33 -1.16470 -0.00007 -0.00310 -0.00846 -0.01156 -1.17626 D34 1.96508 -0.00013 -0.00412 -0.00873 -0.01285 1.95223 D35 0.87731 -0.00003 -0.00267 -0.00876 -0.01143 0.86587 D36 -2.27609 -0.00009 -0.00369 -0.00903 -0.01272 -2.28881 D37 -2.43239 0.00000 0.00172 0.00805 0.00977 -2.42261 D38 0.79567 -0.00031 0.00260 -0.00185 0.00076 0.79642 D39 1.35953 -0.00010 0.00755 0.01256 0.02011 1.37964 D40 -0.69010 0.00010 0.00761 0.01513 0.02274 -0.66736 D41 -2.84315 -0.00003 0.00713 0.01249 0.01962 -2.82353 D42 -1.87280 0.00024 0.00653 0.02302 0.02955 -1.84325 D43 2.36076 0.00044 0.00659 0.02559 0.03219 2.39295 D44 0.20771 0.00031 0.00611 0.02295 0.02907 0.23678 D45 1.02842 0.00002 0.00102 -0.00026 0.00076 1.02919 D46 -1.06429 0.00002 0.00106 -0.00027 0.00080 -1.06349 D47 3.12321 0.00002 0.00103 -0.00033 0.00070 3.12391 D48 3.12734 -0.00003 0.00143 -0.00118 0.00024 3.12758 D49 1.03462 -0.00004 0.00147 -0.00119 0.00028 1.03490 D50 -1.06107 -0.00004 0.00144 -0.00126 0.00018 -1.06089 D51 -1.08299 -0.00000 0.00068 -0.00127 -0.00059 -1.08358 D52 3.10748 -0.00000 0.00072 -0.00128 -0.00055 3.10693 D53 1.01179 -0.00000 0.00069 -0.00135 -0.00065 1.01114 D54 0.92842 0.00004 -0.00064 -0.00304 -0.00368 0.92474 D55 3.01294 0.00005 -0.00070 -0.00274 -0.00344 3.00950 D56 -1.18037 0.00003 -0.00101 -0.00296 -0.00396 -1.18434 D57 -1.13455 -0.00007 -0.00058 -0.00385 -0.00443 -1.13898 D58 0.94996 -0.00005 -0.00064 -0.00355 -0.00419 0.94577 D59 3.03984 -0.00007 -0.00095 -0.00376 -0.00472 3.03512 D60 3.07503 -0.00005 -0.00029 -0.00448 -0.00477 3.07026 D61 -1.12364 -0.00004 -0.00036 -0.00418 -0.00453 -1.12817 D62 0.96624 -0.00006 -0.00067 -0.00439 -0.00506 0.96118 D63 -2.98197 -0.00008 0.00389 -0.00619 -0.00230 -2.98427 D64 -0.89391 -0.00008 0.00401 -0.00599 -0.00198 -0.89588 D65 1.21364 -0.00015 0.00417 -0.00723 -0.00306 1.21057 D66 -0.91654 0.00002 0.00379 -0.00444 -0.00066 -0.91720 D67 1.17152 0.00002 0.00391 -0.00424 -0.00034 1.17119 D68 -3.00412 -0.00005 0.00406 -0.00549 -0.00142 -3.00554 D69 1.16406 0.00009 0.00353 -0.00372 -0.00019 1.16387 D70 -3.03106 0.00009 0.00366 -0.00352 0.00014 -3.03092 D71 -0.92352 0.00003 0.00381 -0.00476 -0.00095 -0.92447 Item Value Threshold Converged? Maximum Force 0.001267 0.002500 YES RMS Force 0.000206 0.001667 YES Maximum Displacement 0.061836 0.010000 NO RMS Displacement 0.009487 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519759 0.000000 3 C 2.518710 1.522365 0.000000 4 C 3.922908 2.556408 1.595434 0.000000 5 O 4.893788 3.662105 2.386964 1.236075 0.000000 6 O 4.165903 2.660648 2.408676 1.264075 2.278647 7 O 2.430964 1.446380 2.392117 2.940979 4.010836 8 C 3.464628 2.378557 3.369960 3.388643 4.516203 9 C 4.770733 3.589205 4.165767 3.749459 4.634621 10 O 3.650675 2.790620 4.023971 4.104541 5.306406 11 N 1.552266 2.627776 3.946479 5.168647 6.253568 12 C 2.460843 3.871702 4.947403 6.342683 7.324369 13 C 2.516500 3.032931 4.374442 5.306271 6.462409 14 C 2.531824 3.224074 4.642037 5.692856 6.808358 15 H 1.093074 2.141419 2.677549 4.143692 4.991786 16 H 1.093459 2.167202 2.854849 4.329831 5.164774 17 H 2.177813 1.090678 2.119540 2.667303 3.861159 18 H 2.737030 2.164100 1.098488 2.197562 2.723967 19 H 2.816685 2.173832 1.095841 2.216405 2.632235 20 H 5.054795 3.677030 3.886533 3.083745 3.826498 21 H 4.927502 3.913514 4.387883 4.150824 4.900909 22 H 5.578366 4.457307 5.161107 4.671775 5.560433 23 H 2.657751 4.139770 5.065251 6.550023 7.443059 24 H 2.677603 4.061851 4.927130 6.344257 7.253933 25 H 3.422255 4.720174 5.917855 7.235589 8.274311 26 H 2.675758 3.192130 4.263775 5.214824 6.288204 27 H 3.451406 4.082300 5.456212 6.373845 7.542774 28 H 2.791933 2.743671 4.142134 4.788818 6.000489 29 H 3.459850 4.236120 5.680319 6.714439 7.853874 30 H 2.683813 3.470365 4.696128 5.841064 6.854139 31 H 2.824171 2.966780 4.436224 5.217526 6.379763 6 7 8 9 10 6 O 0.000000 7 O 2.795872 0.000000 8 C 2.704652 1.370180 0.000000 9 C 3.035872 2.382588 1.495595 0.000000 10 O 3.248211 2.262813 1.220258 2.420806 0.000000 11 N 5.111189 3.166801 3.784852 5.210453 3.541729 12 C 6.448914 4.514018 5.257992 6.649622 5.029275 13 C 4.990976 3.723229 3.909412 5.400255 3.253692 14 C 5.485121 3.056233 3.446792 4.697719 3.242825 15 H 4.534505 3.362000 4.360568 5.669345 4.464554 16 H 4.732596 2.626961 3.854566 4.974891 4.263855 17 H 2.378314 2.065377 2.378892 3.680222 2.383653 18 H 3.055042 3.354911 4.286990 5.190310 4.749339 19 H 3.180411 2.631986 3.817102 4.415462 4.658639 20 H 2.344073 2.743577 2.072944 1.096547 2.982237 21 H 3.726913 2.535882 2.147302 1.094044 3.205715 22 H 3.780401 3.295896 2.136437 1.091289 2.600278 23 H 6.797065 4.627561 5.547078 6.822658 5.527626 24 H 6.541679 4.992849 5.780457 7.207549 5.538210 25 H 7.210146 5.229267 5.782939 7.177237 5.379580 26 H 5.020290 4.220265 4.522316 6.004666 3.944039 27 H 5.987494 4.615150 4.668812 6.121493 3.863678 28 H 4.257337 3.211497 3.076216 4.535323 2.261839 29 H 6.428124 4.098185 4.303510 5.521754 3.882142 30 H 5.806369 3.126612 3.782549 4.842810 3.899220 31 H 4.818648 2.491194 2.521546 3.747201 2.251071 11 12 13 14 15 11 N 0.000000 12 C 1.500366 0.000000 13 C 1.507559 2.456715 0.000000 14 C 1.507955 2.447128 2.450262 0.000000 15 H 2.111672 2.528846 2.764753 3.417179 0.000000 16 H 2.122272 2.670845 3.420674 2.665063 1.778535 17 H 2.846184 4.167779 2.666245 3.537083 2.566483 18 H 4.154120 4.934479 4.459944 5.139816 2.434536 19 H 4.322943 5.178541 5.052607 4.860972 3.055332 20 H 5.723109 7.163495 5.831250 5.454360 5.817020 21 H 5.438880 6.778698 5.901490 4.779947 5.886581 22 H 5.786046 7.242675 5.807595 5.131573 6.492003 23 H 2.122721 1.091546 3.403084 2.685057 2.815905 24 H 2.125006 1.091236 2.676682 3.397390 2.275569 25 H 2.126016 1.091733 2.689932 2.654282 3.554629 26 H 2.126750 2.722925 1.091651 3.396899 2.485778 27 H 2.119187 2.622420 1.092186 2.698276 3.685203 28 H 2.120143 3.393369 1.091270 2.619480 3.246850 29 H 2.118195 2.595347 2.714593 1.092398 4.199097 30 H 2.127176 2.727741 3.394857 1.090627 3.613840 31 H 2.120043 3.383010 2.604422 1.087338 3.802491 16 17 18 19 20 16 H 0.000000 17 H 3.079872 0.000000 18 H 3.192418 2.507823 0.000000 19 H 2.718381 3.044440 1.772438 0.000000 20 H 5.321261 3.697182 4.873012 4.191160 0.000000 21 H 4.887865 4.276988 5.473089 4.365557 1.778799 22 H 5.844070 4.378147 6.143472 5.482490 1.797501 23 H 2.403000 4.679394 5.118087 5.061448 7.359520 24 H 3.052214 4.260722 4.672519 5.237243 7.588219 25 H 3.654643 4.884473 5.937466 6.194470 7.786247 26 H 3.681118 2.725545 4.083768 5.030280 6.266679 27 H 4.223284 3.716852 5.536889 6.095633 6.656612 28 H 3.718286 2.148856 4.405580 4.906946 4.954595 29 H 3.617675 4.407811 6.108061 5.934309 6.343120 30 H 2.355350 4.064524 5.259919 4.663076 5.612105 31 H 3.104991 3.131823 5.080229 4.752922 4.555175 21 22 23 24 25 21 H 0.000000 22 H 1.800751 0.000000 23 H 6.778207 7.488484 0.000000 24 H 7.411695 7.850726 1.786005 0.000000 25 H 7.336765 7.640825 1.787194 1.786420 0.000000 26 H 6.550896 6.488858 3.702506 2.484126 3.101152 27 H 6.613310 6.393136 3.633534 2.935809 2.388804 28 H 5.162899 4.857539 4.217558 3.693134 3.649415 29 H 5.633729 5.800392 2.934079 3.600172 2.329611 30 H 4.679446 5.382554 2.508069 3.718296 3.075914 31 H 3.945263 4.090826 3.699980 4.213147 3.610568 26 27 28 29 30 26 H 0.000000 27 H 1.789029 0.000000 28 H 1.800175 1.793657 0.000000 29 H 3.712044 2.502700 3.019807 0.000000 30 H 4.220725 3.708023 3.595251 1.790526 0.000000 31 H 3.597796 2.968540 2.300338 1.789695 1.793394 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195701 -1.137966 -0.441453 2 6 0 -0.177414 -0.616340 -0.051415 3 6 0 -1.270187 -1.638913 -0.330319 4 6 0 -2.670452 -1.111056 0.222883 5 8 0 -3.639393 -1.809574 -0.095093 6 8 0 -2.590658 -0.060545 0.921413 7 8 0 -0.492586 0.570667 -0.815415 8 6 0 -0.778599 1.684904 -0.071058 9 6 0 -1.927012 2.463901 -0.628836 10 8 0 -0.090043 2.012190 0.881729 11 7 0 2.432471 -0.316897 0.012174 12 6 0 3.651670 -1.138694 -0.286658 13 6 0 2.367625 -0.031139 1.490981 14 6 0 2.533175 0.992425 -0.729085 15 1 0 1.341414 -2.124854 0.005348 16 1 0 1.288150 -1.224538 -1.527552 17 1 0 -0.233351 -0.363790 1.008145 18 1 0 -1.042787 -2.586792 0.176128 19 1 0 -1.355455 -1.845400 -1.403147 20 1 0 -2.824438 1.923224 -0.305245 21 1 0 -1.901418 2.474092 -1.722533 22 1 0 -1.927631 3.479138 -0.228578 23 1 0 3.681677 -1.352045 -1.356730 24 1 0 3.600293 -2.072612 0.275438 25 1 0 4.542268 -0.578917 0.005518 26 1 0 2.221357 -0.972312 2.024368 27 1 0 3.313402 0.425386 1.790917 28 1 0 1.538620 0.655391 1.670695 29 1 0 3.497950 1.444299 -0.487519 30 1 0 2.466362 0.796677 -1.799919 31 1 0 1.720690 1.636698 -0.401850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0513312 0.4607346 0.3690533 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1013.2269952207 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.782196992 A.U. after 12 cycles Convg = 0.3152D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000789113 RMS 0.000180661 Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 7.32D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00215 0.00232 0.00240 0.00292 0.00411 Eigenvalues --- 0.00645 0.01509 0.01605 0.02192 0.03308 Eigenvalues --- 0.03586 0.04262 0.04536 0.04636 0.04927 Eigenvalues --- 0.04970 0.05027 0.05440 0.05553 0.05775 Eigenvalues --- 0.05800 0.05883 0.05961 0.05971 0.06212 Eigenvalues --- 0.06650 0.07593 0.08257 0.08530 0.09030 Eigenvalues --- 0.09341 0.09693 0.13055 0.13340 0.14801 Eigenvalues --- 0.15342 0.15524 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16014 0.16028 0.16122 Eigenvalues --- 0.16203 0.16470 0.16741 0.18439 0.21523 Eigenvalues --- 0.24453 0.24598 0.25611 0.26503 0.27369 Eigenvalues --- 0.28446 0.29763 0.31212 0.31305 0.31428 Eigenvalues --- 0.32676 0.34012 0.34116 0.34158 0.34217 Eigenvalues --- 0.34270 0.34365 0.34375 0.34397 0.34401 Eigenvalues --- 0.34407 0.34462 0.34485 0.34518 0.34594 Eigenvalues --- 0.34642 0.34748 0.35322 0.36292 0.40344 Eigenvalues --- 0.42790 0.53362 0.75499 0.86046 0.94257 Eigenvalues --- 0.97272 1.014911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.45369 -0.05891 -0.42290 -0.14099 0.11421 DIIS coeff's: 0.04387 0.04027 -0.03588 0.00411 0.01345 DIIS coeff's: -0.01967 -0.00083 0.01116 -0.00159 Cosine: 0.842 > 0.500 Length: 1.232 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01350046 RMS(Int)= 0.00016476 Iteration 2 RMS(Cart)= 0.00017113 RMS(Int)= 0.00001477 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001477 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87193 0.00018 0.00111 -0.00013 0.00098 2.87291 R2 2.93336 0.00001 -0.00064 -0.00017 -0.00082 2.93254 R3 2.06561 -0.00003 -0.00031 0.00007 -0.00024 2.06537 R4 2.06634 0.00004 0.00012 0.00009 0.00021 2.06655 R5 2.87685 0.00034 -0.00008 0.00062 0.00054 2.87739 R6 2.73326 0.00026 -0.00078 -0.00039 -0.00117 2.73209 R7 2.06108 0.00007 -0.00049 0.00039 -0.00010 2.06098 R8 3.01493 -0.00051 -0.00309 -0.00134 -0.00443 3.01051 R9 2.07584 0.00005 0.00057 -0.00013 0.00044 2.07628 R10 2.07084 -0.00000 -0.00007 0.00011 0.00004 2.07088 R11 2.33584 0.00072 0.00078 0.00036 0.00114 2.33699 R12 2.38876 0.00064 0.00110 0.00048 0.00159 2.39034 R13 2.58927 -0.00002 0.00128 0.00021 0.00149 2.59075 R14 2.82626 0.00044 0.00042 0.00008 0.00050 2.82677 R15 2.30595 -0.00033 0.00062 -0.00085 -0.00023 2.30572 R16 2.07217 0.00018 0.00021 0.00076 0.00098 2.07315 R17 2.06744 -0.00001 -0.00040 -0.00013 -0.00053 2.06691 R18 2.06224 -0.00002 0.00033 -0.00016 0.00017 2.06241 R19 2.83528 0.00006 0.00104 0.00007 0.00111 2.83639 R20 2.84887 0.00034 0.00078 0.00038 0.00117 2.85004 R21 2.84962 0.00005 0.00097 -0.00037 0.00060 2.85022 R22 2.06272 -0.00001 -0.00003 -0.00007 -0.00010 2.06262 R23 2.06214 -0.00001 -0.00016 0.00003 -0.00013 2.06200 R24 2.06308 -0.00000 -0.00015 0.00009 -0.00005 2.06302 R25 2.06292 -0.00003 -0.00002 -0.00007 -0.00008 2.06284 R26 2.06393 -0.00002 -0.00008 0.00003 -0.00005 2.06389 R27 2.06220 -0.00002 -0.00010 0.00013 0.00003 2.06223 R28 2.06433 -0.00006 -0.00007 -0.00023 -0.00030 2.06403 R29 2.06099 0.00006 -0.00018 0.00031 0.00012 2.06111 R30 2.05477 -0.00013 0.00009 -0.00047 -0.00038 2.05439 A1 2.05253 0.00079 0.00011 0.00083 0.00094 2.05348 A2 1.90226 -0.00040 -0.00005 -0.00168 -0.00173 1.90053 A3 1.93744 -0.00007 0.00057 0.00039 0.00099 1.93842 A4 1.82544 -0.00010 -0.00070 0.00108 0.00036 1.82580 A5 1.83878 -0.00035 -0.00021 -0.00024 -0.00044 1.83834 A6 1.89996 0.00011 0.00018 -0.00037 -0.00018 1.89978 A7 1.95086 -0.00057 -0.00041 -0.00053 -0.00094 1.94992 A8 1.92090 0.00035 0.00083 0.00085 0.00170 1.92260 A9 1.95534 0.00024 -0.00199 0.00271 0.00075 1.95609 A10 1.87346 0.00012 0.00193 -0.00224 -0.00033 1.87313 A11 1.87203 0.00001 -0.00094 -0.00128 -0.00221 1.86982 A12 1.88803 -0.00015 0.00067 0.00026 0.00095 1.88898 A13 1.92223 0.00010 -0.00056 -0.00040 -0.00096 1.92127 A14 1.92468 0.00003 -0.00048 -0.00051 -0.00099 1.92369 A15 1.94097 -0.00013 0.00074 -0.00033 0.00042 1.94139 A16 1.88317 -0.00005 -0.00003 0.00114 0.00112 1.88429 A17 1.91082 0.00007 0.00123 0.00043 0.00166 1.91248 A18 1.88060 -0.00002 -0.00093 -0.00027 -0.00120 1.87940 A19 1.99525 -0.00009 0.00055 0.00041 0.00105 1.99630 A20 1.99453 -0.00012 -0.00074 -0.00020 -0.00085 1.99368 A21 2.29331 0.00021 -0.00008 -0.00021 -0.00020 2.29311 A22 2.01076 0.00078 -0.00025 0.00131 0.00105 2.01181 A23 1.96194 0.00003 0.00110 -0.00084 0.00027 1.96221 A24 2.12292 0.00013 -0.00079 0.00131 0.00053 2.12346 A25 2.19541 -0.00017 -0.00015 -0.00061 -0.00074 2.19467 A26 1.83542 -0.00017 -0.00015 -0.00312 -0.00327 1.83215 A27 1.93876 0.00009 -0.00024 0.00169 0.00145 1.94021 A28 1.92646 0.00005 0.00090 0.00054 0.00144 1.92789 A29 1.89520 -0.00009 -0.00098 -0.00185 -0.00284 1.89236 A30 1.92838 0.00008 -0.00091 0.00132 0.00042 1.92879 A31 1.93693 0.00003 0.00124 0.00120 0.00243 1.93936 A32 1.87498 0.00002 -0.00082 0.00106 0.00024 1.87522 A33 1.93120 0.00003 0.00028 0.00055 0.00083 1.93203 A34 1.94855 -0.00003 0.00109 -0.00143 -0.00034 1.94821 A35 1.91150 -0.00004 0.00029 -0.00048 -0.00019 1.91131 A36 1.90013 -0.00011 -0.00061 -0.00024 -0.00085 1.89927 A37 1.89703 0.00012 -0.00026 0.00052 0.00027 1.89730 A38 1.90144 -0.00004 -0.00054 0.00002 -0.00051 1.90093 A39 1.90489 -0.00007 -0.00025 -0.00025 -0.00050 1.90439 A40 1.90577 -0.00009 -0.00028 -0.00022 -0.00050 1.90527 A41 1.91663 0.00006 0.00033 0.00014 0.00047 1.91711 A42 1.91788 0.00007 0.00033 0.00024 0.00057 1.91845 A43 1.91705 0.00007 0.00037 0.00007 0.00044 1.91749 A44 1.89825 -0.00004 -0.00037 -0.00019 -0.00056 1.89769 A45 1.88743 -0.00001 -0.00063 0.00018 -0.00044 1.88698 A46 1.88964 0.00013 -0.00025 0.00009 -0.00016 1.88948 A47 1.92008 -0.00000 0.00017 -0.00017 0.00000 1.92008 A48 1.93921 -0.00003 0.00077 -0.00003 0.00074 1.93996 A49 1.92799 -0.00004 0.00022 0.00014 0.00036 1.92835 A50 1.88540 -0.00003 -0.00072 0.00047 -0.00024 1.88516 A51 1.89939 -0.00009 -0.00063 -0.00024 -0.00086 1.89853 A52 1.89298 0.00004 -0.00035 -0.00014 -0.00048 1.89250 A53 1.92353 0.00002 0.00054 -0.00015 0.00040 1.92393 A54 1.92653 0.00001 0.00119 -0.00027 0.00093 1.92746 A55 1.93485 0.00005 -0.00013 0.00033 0.00020 1.93505 D1 -2.95632 0.00002 -0.00086 -0.00450 -0.00536 -2.96168 D2 1.24677 0.00001 -0.00353 -0.00192 -0.00547 1.24130 D3 -0.85459 -0.00020 -0.00373 -0.00462 -0.00834 -0.86293 D4 -0.88424 0.00011 -0.00178 -0.00383 -0.00561 -0.88985 D5 -2.96434 0.00010 -0.00446 -0.00125 -0.00572 -2.97006 D6 1.21749 -0.00011 -0.00466 -0.00395 -0.00859 1.20890 D7 1.20826 -0.00004 -0.00119 -0.00514 -0.00633 1.20193 D8 -0.87184 -0.00006 -0.00386 -0.00256 -0.00644 -0.87828 D9 -2.97320 -0.00027 -0.00406 -0.00526 -0.00931 -2.98251 D10 2.98031 -0.00012 -0.00343 -0.00010 -0.00352 2.97679 D11 0.89446 -0.00010 -0.00344 -0.00048 -0.00392 0.89054 D12 -1.22085 -0.00025 -0.00406 -0.00055 -0.00461 -1.22546 D13 0.86788 -0.00002 -0.00289 0.00073 -0.00216 0.86572 D14 -1.21797 0.00000 -0.00290 0.00034 -0.00256 -1.22053 D15 2.94990 -0.00015 -0.00352 0.00027 -0.00324 2.94666 D16 -1.13401 0.00005 -0.00271 0.00079 -0.00193 -1.13593 D17 3.06333 0.00007 -0.00272 0.00040 -0.00233 3.06100 D18 0.94802 -0.00009 -0.00334 0.00033 -0.00301 0.94500 D19 3.04506 -0.00011 -0.00368 0.00341 -0.00028 3.04478 D20 0.96858 -0.00014 -0.00302 0.00258 -0.00045 0.96814 D21 -1.11659 -0.00005 -0.00202 0.00346 0.00144 -1.11515 D22 -1.13019 0.00005 -0.00164 0.00269 0.00104 -1.12915 D23 3.07652 0.00002 -0.00098 0.00185 0.00087 3.07739 D24 0.99135 0.00012 0.00002 0.00274 0.00276 0.99410 D25 0.89534 -0.00006 -0.00036 0.00123 0.00088 0.89621 D26 -1.18114 -0.00009 0.00030 0.00040 0.00071 -1.18043 D27 3.01687 0.00001 0.00130 0.00129 0.00260 3.01946 D28 -2.14420 -0.00021 0.00222 0.00213 0.00436 -2.13984 D29 2.01222 0.00020 0.00103 0.00367 0.00470 2.01692 D30 -0.00270 0.00021 0.00079 0.00617 0.00697 0.00426 D31 3.00525 -0.00013 -0.00719 -0.00812 -0.01532 2.98994 D32 -0.14944 -0.00010 -0.00771 -0.00798 -0.01569 -0.16513 D33 -1.17626 -0.00006 -0.00812 -0.00828 -0.01640 -1.19267 D34 1.95223 -0.00003 -0.00864 -0.00814 -0.01678 1.93546 D35 0.86587 -0.00008 -0.00857 -0.00774 -0.01630 0.84957 D36 -2.28881 -0.00005 -0.00908 -0.00760 -0.01668 -2.30549 D37 -2.42261 -0.00029 0.00201 -0.00053 0.00145 -2.42116 D38 0.79642 -0.00024 -0.00081 0.00143 0.00064 0.79706 D39 1.37964 0.00008 0.01775 0.01467 0.03242 1.41205 D40 -0.66736 0.00024 0.01912 0.01780 0.03692 -0.63043 D41 -2.82353 0.00010 0.01707 0.01471 0.03176 -2.79176 D42 -1.84325 0.00004 0.02060 0.01272 0.03334 -1.80991 D43 2.39295 0.00019 0.02198 0.01585 0.03784 2.43079 D44 0.23678 0.00005 0.01992 0.01276 0.03269 0.26946 D45 1.02919 -0.00004 -0.00157 -0.00311 -0.00468 1.02451 D46 -1.06349 -0.00005 -0.00151 -0.00314 -0.00465 -1.06814 D47 3.12391 -0.00004 -0.00165 -0.00294 -0.00459 3.11932 D48 3.12758 -0.00002 -0.00155 -0.00209 -0.00364 3.12394 D49 1.03490 -0.00002 -0.00150 -0.00211 -0.00361 1.03129 D50 -1.06089 -0.00002 -0.00163 -0.00192 -0.00355 -1.06444 D51 -1.08358 0.00004 -0.00205 -0.00187 -0.00393 -1.08751 D52 3.10693 0.00003 -0.00200 -0.00190 -0.00390 3.10303 D53 1.01114 0.00004 -0.00213 -0.00170 -0.00384 1.00730 D54 0.92474 -0.00001 0.00171 -0.00906 -0.00735 0.91740 D55 3.00950 -0.00005 0.00136 -0.00927 -0.00791 3.00159 D56 -1.18434 -0.00003 0.00113 -0.00895 -0.00782 -1.19216 D57 -1.13898 -0.00003 0.00237 -0.01040 -0.00803 -1.14701 D58 0.94577 -0.00006 0.00202 -0.01062 -0.00860 0.93718 D59 3.03512 -0.00005 0.00179 -0.01030 -0.00851 3.02662 D60 3.07026 0.00005 0.00309 -0.01014 -0.00705 3.06322 D61 -1.12817 0.00002 0.00275 -0.01036 -0.00761 -1.13578 D62 0.96118 0.00003 0.00252 -0.01004 -0.00753 0.95366 D63 -2.98427 0.00007 -0.00438 0.00113 -0.00325 -2.98752 D64 -0.89588 0.00003 -0.00449 0.00109 -0.00340 -0.89928 D65 1.21057 0.00005 -0.00521 0.00127 -0.00395 1.20663 D66 -0.91720 0.00001 -0.00512 0.00143 -0.00369 -0.92089 D67 1.17119 -0.00003 -0.00523 0.00138 -0.00385 1.16734 D68 -3.00554 -0.00001 -0.00595 0.00156 -0.00439 -3.00993 D69 1.16387 -0.00004 -0.00528 0.00102 -0.00426 1.15962 D70 -3.03092 -0.00008 -0.00538 0.00097 -0.00441 -3.03533 D71 -0.92447 -0.00005 -0.00611 0.00115 -0.00496 -0.92942 Item Value Threshold Converged? Maximum Force 0.000789 0.002500 YES RMS Force 0.000181 0.001667 YES Maximum Displacement 0.061548 0.010000 NO RMS Displacement 0.013509 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520279 0.000000 3 C 2.518574 1.522650 0.000000 4 C 3.920327 2.553842 1.593091 0.000000 5 O 4.892544 3.660117 2.386167 1.236681 0.000000 6 O 4.162526 2.657921 2.406639 1.264914 2.279861 7 O 2.432337 1.445762 2.391573 2.937485 4.001894 8 C 3.465243 2.379480 3.372994 3.391002 4.513101 9 C 4.772480 3.589688 4.168039 3.750324 4.626190 10 O 3.650451 2.792822 4.028796 4.110347 5.309728 11 N 1.551834 2.628597 3.947050 5.167401 6.253482 12 C 2.461179 3.872713 4.947576 6.340667 7.324561 13 C 2.517371 3.033283 4.378214 5.307287 6.468285 14 C 2.531434 3.227326 4.642594 5.693786 6.805549 15 H 1.092948 2.140511 2.677867 4.140391 4.993980 16 H 1.093570 2.168449 2.852398 4.326150 5.158772 17 H 2.178763 1.090626 2.118094 2.663359 3.860438 18 H 2.735575 2.163805 1.098720 2.196519 2.730789 19 H 2.815980 2.174396 1.095861 2.215578 2.627473 20 H 5.066591 3.686057 3.905043 3.097359 3.835146 21 H 4.922360 3.899581 4.362540 4.116763 4.850146 22 H 5.577134 4.461509 5.171226 4.689823 5.570275 23 H 2.655509 4.139257 5.061025 6.544588 7.437073 24 H 2.679986 4.062898 4.929655 6.342867 7.258368 25 H 3.422139 4.721090 5.918430 7.234381 8.275151 26 H 2.673196 3.184611 4.261386 5.207331 6.289505 27 H 3.451246 4.084318 5.460056 6.376773 7.549740 28 H 2.796827 2.750162 4.153652 4.798432 6.013927 29 H 3.459426 4.237916 5.680473 6.714356 7.850999 30 H 2.684163 3.476664 4.697490 5.844116 6.850783 31 H 2.821379 2.967740 4.434695 5.217431 6.374519 6 7 8 9 10 6 O 0.000000 7 O 2.800297 0.000000 8 C 2.715120 1.370967 0.000000 9 C 3.048956 2.383672 1.495861 0.000000 10 O 3.257926 2.263744 1.220136 2.420490 0.000000 11 N 5.108980 3.166225 3.782842 5.209327 3.539028 12 C 6.444877 4.516336 5.258007 6.651514 5.026902 13 C 4.984744 3.717552 3.899184 5.390030 3.241367 14 C 5.492177 3.058552 3.451025 4.701951 3.249143 15 H 4.525436 3.362310 4.359181 5.669296 4.461590 16 H 4.733050 2.632521 3.859789 4.982158 4.267492 17 H 2.368921 2.065496 2.380922 3.679941 2.389606 18 H 3.048007 3.354141 4.289257 5.192027 4.753440 19 H 3.184458 2.633141 3.821656 4.421022 4.663510 20 H 2.355723 2.757791 2.071043 1.097063 2.968440 21 H 3.712874 2.526767 2.148350 1.093763 3.214111 22 H 3.815099 3.293643 2.137767 1.091379 2.604408 23 H 6.793594 4.632116 5.551028 6.829523 5.529452 24 H 6.533361 4.994971 5.778171 7.207425 5.531753 25 H 7.207071 5.229366 5.780702 7.176198 5.375586 26 H 4.999923 4.208184 4.504408 5.986583 3.923639 27 H 5.985329 4.613578 4.664328 6.116892 3.858003 28 H 4.260007 3.205585 3.063608 4.521911 2.245804 29 H 6.432529 4.098431 4.303709 5.522349 3.883188 30 H 5.819358 3.137759 3.797031 4.859011 3.913794 31 H 4.827258 2.486795 2.522703 3.746195 2.260667 11 12 13 14 15 11 N 0.000000 12 C 1.500953 0.000000 13 C 1.508177 2.457537 0.000000 14 C 1.508272 2.447118 2.451256 0.000000 15 H 2.111488 2.528378 2.767168 3.416788 0.000000 16 H 2.121639 2.671748 3.421226 2.662772 1.778410 17 H 2.851173 4.170326 2.670704 3.548473 2.562738 18 H 4.154639 4.933070 4.466395 5.140168 2.433223 19 H 4.321368 5.177553 5.054296 4.857182 3.056671 20 H 5.725849 7.170833 5.817024 5.462846 5.825932 21 H 5.441471 6.785706 5.896422 4.794899 5.877203 22 H 5.778833 7.236280 5.796449 5.123624 6.491864 23 H 2.122821 1.091494 3.403630 2.686298 2.810941 24 H 2.125104 1.091166 2.675213 3.397192 2.277858 25 H 2.126144 1.091704 2.691874 2.651802 3.555250 26 H 2.126850 2.727072 1.091607 3.397258 2.485984 27 H 2.119378 2.618808 1.092161 2.702688 3.684131 28 H 2.120579 3.393750 1.091286 2.616901 3.254848 29 H 2.118171 2.596401 2.713124 1.092237 4.198802 30 H 2.126873 2.724914 3.395679 1.090693 3.612537 31 H 2.119818 3.383072 2.607105 1.087135 3.800905 16 17 18 19 20 16 H 0.000000 17 H 3.081699 0.000000 18 H 3.187201 2.505219 0.000000 19 H 2.714773 3.043719 1.771864 0.000000 20 H 5.344373 3.693159 4.887577 4.222036 0.000000 21 H 4.888433 4.265168 5.448371 4.341559 1.777174 22 H 5.843546 4.388611 6.154921 5.490372 1.798257 23 H 2.401529 4.680423 5.110093 5.055968 7.375631 24 H 3.056840 4.259536 4.673639 5.240786 7.593041 25 H 3.653698 4.889003 5.937857 6.192611 7.788227 26 H 3.679822 2.716263 4.085174 5.028020 6.243496 27 H 4.222891 3.724146 5.541757 6.096899 6.645279 28 H 3.721045 2.164523 4.421706 4.914530 4.935782 29 H 3.616682 4.417032 6.108372 5.930673 6.344925 30 H 2.353405 4.077454 5.258825 4.659922 5.637671 31 H 3.098986 3.144960 5.080151 4.745597 4.555968 21 22 23 24 25 21 H 0.000000 22 H 1.802094 0.000000 23 H 6.789767 7.484726 0.000000 24 H 7.413726 7.845004 1.786203 0.000000 25 H 7.345078 7.629977 1.787486 1.786617 0.000000 26 H 6.534156 6.473623 3.704376 2.486763 3.109252 27 H 6.618522 6.385970 3.631655 2.926766 2.386769 28 H 5.154383 4.844685 4.217833 3.693642 3.648111 29 H 5.650647 5.787102 2.938712 3.599623 2.327930 30 H 4.705869 5.382973 2.506089 3.716739 3.069313 31 H 3.954405 4.080009 3.699756 4.212896 3.609826 26 27 28 29 30 26 H 0.000000 27 H 1.788975 0.000000 28 H 1.800609 1.793872 0.000000 29 H 3.712412 2.504888 3.011935 0.000000 30 H 4.220543 3.710382 3.594893 1.790695 0.000000 31 H 3.597570 2.978027 2.299437 1.789973 1.793407 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194158 -1.141440 -0.434611 2 6 0 -0.179427 -0.617162 -0.047771 3 6 0 -1.272083 -1.640492 -0.325907 4 6 0 -2.670408 -1.110638 0.223528 5 8 0 -3.642931 -1.799119 -0.107487 6 8 0 -2.587276 -0.067800 0.934575 7 8 0 -0.494306 0.567798 -0.813897 8 6 0 -0.775969 1.686193 -0.072674 9 6 0 -1.925747 2.464806 -0.628888 10 8 0 -0.084061 2.016574 0.876454 11 7 0 2.431388 -0.317723 0.011416 12 6 0 3.650327 -1.144445 -0.277686 13 6 0 2.366426 -0.015217 1.487515 14 6 0 2.535132 0.983104 -0.744871 15 1 0 1.338791 -2.124524 0.020541 16 1 0 1.286809 -1.237529 -1.520004 17 1 0 -0.238234 -0.364227 1.011488 18 1 0 -1.044513 -2.586973 0.183577 19 1 0 -1.354887 -1.851190 -1.398129 20 1 0 -2.821543 1.943543 -0.269189 21 1 0 -1.927183 2.440252 -1.722374 22 1 0 -1.906056 3.491285 -0.258670 23 1 0 3.678109 -1.372748 -1.344674 24 1 0 3.599042 -2.070030 0.297905 25 1 0 4.541223 -0.580502 0.005322 26 1 0 2.210784 -0.949460 2.030260 27 1 0 3.316068 0.435494 1.783920 28 1 0 1.543543 0.680995 1.657971 29 1 0 3.498798 1.437588 -0.504503 30 1 0 2.472826 0.773874 -1.813492 31 1 0 1.720842 1.630337 -0.428827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0511419 0.4606866 0.3691206 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1013.1050672504 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.782224919 A.U. after 11 cycles Convg = 0.3242D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000827541 RMS 0.000152761 Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 1.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00177 0.00230 0.00240 0.00336 0.00408 Eigenvalues --- 0.00671 0.01479 0.01637 0.01957 0.03338 Eigenvalues --- 0.03655 0.04292 0.04626 0.04668 0.04924 Eigenvalues --- 0.05018 0.05057 0.05431 0.05757 0.05785 Eigenvalues --- 0.05814 0.05915 0.05977 0.06004 0.06230 Eigenvalues --- 0.06696 0.07562 0.08271 0.08733 0.09044 Eigenvalues --- 0.09345 0.09897 0.13015 0.13200 0.14789 Eigenvalues --- 0.15339 0.15642 0.15973 0.15998 0.16000 Eigenvalues --- 0.16001 0.16015 0.16017 0.16033 0.16148 Eigenvalues --- 0.16228 0.16590 0.16792 0.18842 0.21337 Eigenvalues --- 0.24600 0.24663 0.25728 0.26523 0.27577 Eigenvalues --- 0.28358 0.29846 0.31166 0.31370 0.31460 Eigenvalues --- 0.32558 0.33997 0.34113 0.34167 0.34216 Eigenvalues --- 0.34343 0.34366 0.34379 0.34397 0.34404 Eigenvalues --- 0.34405 0.34468 0.34498 0.34501 0.34610 Eigenvalues --- 0.34677 0.34725 0.35477 0.36440 0.39833 Eigenvalues --- 0.40234 0.53698 0.69988 0.81367 0.94022 Eigenvalues --- 0.94706 1.030911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.82345 0.60473 -0.29879 -0.20875 -0.04587 DIIS coeff's: 0.07498 0.02742 0.05349 -0.02617 -0.00478 DIIS coeff's: 0.00829 -0.02058 0.01292 -0.00125 0.00091 Cosine: 0.756 > 0.500 Length: 1.097 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00602294 RMS(Int)= 0.00002279 Iteration 2 RMS(Cart)= 0.00002323 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87291 -0.00007 0.00058 -0.00108 -0.00051 2.87241 R2 2.93254 -0.00007 -0.00028 -0.00039 -0.00067 2.93188 R3 2.06537 0.00007 -0.00023 0.00031 0.00007 2.06545 R4 2.06655 -0.00002 0.00012 -0.00010 0.00002 2.06657 R5 2.87739 0.00013 0.00035 0.00057 0.00092 2.87831 R6 2.73209 0.00044 -0.00021 0.00019 -0.00001 2.73208 R7 2.06098 0.00015 -0.00018 0.00049 0.00030 2.06129 R8 3.01051 0.00017 -0.00121 0.00007 -0.00114 3.00936 R9 2.07628 -0.00002 0.00029 -0.00020 0.00009 2.07637 R10 2.07088 -0.00001 -0.00007 0.00009 0.00002 2.07090 R11 2.33699 -0.00005 0.00043 -0.00003 0.00040 2.33739 R12 2.39034 -0.00008 0.00040 0.00002 0.00042 2.39076 R13 2.59075 -0.00083 -0.00004 -0.00056 -0.00060 2.59015 R14 2.82677 0.00016 0.00060 0.00001 0.00060 2.82737 R15 2.30572 -0.00043 0.00027 -0.00065 -0.00038 2.30534 R16 2.07315 0.00010 0.00003 0.00046 0.00049 2.07364 R17 2.06691 -0.00004 -0.00014 -0.00007 -0.00021 2.06671 R18 2.06241 -0.00006 0.00014 -0.00022 -0.00008 2.06232 R19 2.83639 -0.00015 0.00090 -0.00083 0.00006 2.83646 R20 2.85004 0.00013 0.00042 0.00026 0.00069 2.85073 R21 2.85022 -0.00007 0.00057 -0.00059 -0.00002 2.85020 R22 2.06262 0.00001 -0.00004 0.00003 -0.00001 2.06262 R23 2.06200 0.00004 -0.00011 0.00014 0.00002 2.06203 R24 2.06302 -0.00001 -0.00007 0.00003 -0.00004 2.06298 R25 2.06284 -0.00002 -0.00001 -0.00007 -0.00008 2.06276 R26 2.06389 0.00001 -0.00006 0.00005 -0.00001 2.06388 R27 2.06223 0.00002 -0.00012 0.00027 0.00015 2.06238 R28 2.06403 0.00002 -0.00004 -0.00004 -0.00008 2.06395 R29 2.06111 0.00003 -0.00010 0.00020 0.00011 2.06122 R30 2.05439 -0.00010 -0.00003 -0.00020 -0.00023 2.05415 A1 2.05348 0.00053 0.00053 -0.00031 0.00022 2.05369 A2 1.90053 -0.00020 -0.00069 -0.00061 -0.00129 1.89924 A3 1.93842 -0.00014 0.00060 -0.00013 0.00051 1.93893 A4 1.82580 -0.00016 -0.00074 0.00101 0.00025 1.82605 A5 1.83834 -0.00012 0.00003 0.00031 0.00035 1.83869 A6 1.89978 0.00008 0.00016 -0.00019 -0.00002 1.89977 A7 1.94992 -0.00027 -0.00071 -0.00021 -0.00093 1.94900 A8 1.92260 0.00056 0.00120 0.00086 0.00208 1.92468 A9 1.95609 0.00014 -0.00061 0.00164 0.00106 1.95715 A10 1.87313 -0.00031 0.00070 -0.00131 -0.00062 1.87251 A11 1.86982 -0.00002 -0.00089 -0.00078 -0.00166 1.86816 A12 1.88898 -0.00014 0.00026 -0.00037 -0.00008 1.88890 A13 1.92127 -0.00029 -0.00017 -0.00037 -0.00053 1.92074 A14 1.92369 0.00008 0.00037 -0.00030 0.00008 1.92377 A15 1.94139 0.00005 -0.00020 -0.00018 -0.00038 1.94101 A16 1.88429 0.00015 0.00006 0.00063 0.00070 1.88499 A17 1.91248 0.00005 0.00050 -0.00007 0.00043 1.91291 A18 1.87940 -0.00003 -0.00059 0.00033 -0.00026 1.87914 A19 1.99630 -0.00007 0.00005 -0.00023 -0.00012 1.99618 A20 1.99368 -0.00002 0.00002 -0.00010 -0.00002 1.99366 A21 2.29311 0.00009 -0.00024 0.00033 0.00014 2.29325 A22 2.01181 0.00036 0.00089 -0.00008 0.00081 2.01262 A23 1.96221 -0.00015 0.00039 -0.00036 0.00002 1.96224 A24 2.12346 0.00023 0.00016 0.00038 0.00053 2.12399 A25 2.19467 -0.00005 -0.00022 0.00017 -0.00005 2.19461 A26 1.83215 -0.00006 0.00067 -0.00210 -0.00143 1.83072 A27 1.94021 0.00001 -0.00052 0.00101 0.00049 1.94069 A28 1.92789 0.00006 0.00040 0.00036 0.00076 1.92865 A29 1.89236 -0.00006 -0.00043 -0.00101 -0.00144 1.89092 A30 1.92879 0.00003 -0.00047 0.00096 0.00051 1.92930 A31 1.93936 0.00002 0.00033 0.00062 0.00095 1.94031 A32 1.87522 0.00006 -0.00011 0.00040 0.00030 1.87552 A33 1.93203 -0.00009 -0.00046 0.00001 -0.00045 1.93158 A34 1.94821 -0.00002 0.00038 -0.00123 -0.00085 1.94736 A35 1.91131 -0.00005 0.00026 -0.00033 -0.00006 1.91125 A36 1.89927 -0.00010 -0.00015 -0.00018 -0.00032 1.89895 A37 1.89730 0.00019 0.00007 0.00130 0.00137 1.89867 A38 1.90093 0.00004 -0.00021 0.00020 -0.00000 1.90092 A39 1.90439 -0.00002 -0.00001 -0.00027 -0.00028 1.90411 A40 1.90527 -0.00004 -0.00008 -0.00028 -0.00036 1.90491 A41 1.91711 -0.00001 0.00009 0.00001 0.00011 1.91722 A42 1.91845 0.00000 0.00008 0.00018 0.00026 1.91871 A43 1.91749 0.00002 0.00009 0.00016 0.00026 1.91775 A44 1.89769 0.00001 -0.00031 -0.00012 -0.00042 1.89727 A45 1.88698 0.00001 -0.00007 0.00023 0.00017 1.88715 A46 1.88948 0.00014 -0.00039 0.00092 0.00054 1.89002 A47 1.92008 -0.00003 0.00012 -0.00031 -0.00017 1.91991 A48 1.93996 -0.00015 0.00036 -0.00136 -0.00100 1.93896 A49 1.92835 0.00002 0.00022 0.00069 0.00091 1.92926 A50 1.88516 0.00005 -0.00013 0.00036 0.00024 1.88540 A51 1.89853 -0.00001 -0.00048 0.00016 -0.00032 1.89822 A52 1.89250 0.00015 -0.00018 0.00061 0.00044 1.89294 A53 1.92393 -0.00005 0.00022 -0.00050 -0.00027 1.92366 A54 1.92746 -0.00011 0.00066 -0.00087 -0.00021 1.92725 A55 1.93505 -0.00002 -0.00016 0.00028 0.00013 1.93518 D1 -2.96168 0.00006 0.00191 0.00042 0.00233 -2.95935 D2 1.24130 0.00024 0.00072 0.00163 0.00233 1.24363 D3 -0.86293 -0.00005 -0.00014 0.00042 0.00029 -0.86264 D4 -0.88985 0.00005 0.00072 0.00106 0.00179 -0.88806 D5 -2.97006 0.00024 -0.00047 0.00227 0.00179 -2.96827 D6 1.20890 -0.00006 -0.00133 0.00106 -0.00025 1.20865 D7 1.20193 -0.00007 0.00091 0.00035 0.00126 1.20319 D8 -0.87828 0.00012 -0.00028 0.00156 0.00125 -0.87702 D9 -2.98251 -0.00018 -0.00114 0.00035 -0.00079 -2.98329 D10 2.97679 -0.00005 -0.00316 -0.00141 -0.00456 2.97223 D11 0.89054 0.00002 -0.00314 -0.00127 -0.00441 0.88613 D12 -1.22546 -0.00015 -0.00318 -0.00209 -0.00526 -1.23072 D13 0.86572 -0.00000 -0.00203 -0.00120 -0.00323 0.86250 D14 -1.22053 0.00007 -0.00201 -0.00106 -0.00307 -1.22360 D15 2.94666 -0.00010 -0.00205 -0.00188 -0.00393 2.94273 D16 -1.13593 0.00003 -0.00191 -0.00154 -0.00346 -1.13939 D17 3.06100 0.00011 -0.00190 -0.00140 -0.00330 3.05770 D18 0.94500 -0.00006 -0.00193 -0.00222 -0.00416 0.94085 D19 3.04478 -0.00002 -0.00142 0.00052 -0.00090 3.04388 D20 0.96814 -0.00006 -0.00164 0.00016 -0.00148 0.96665 D21 -1.11515 -0.00012 -0.00103 0.00006 -0.00097 -1.11613 D22 -1.12915 0.00032 0.00010 0.00060 0.00070 -1.12845 D23 3.07739 0.00027 -0.00012 0.00024 0.00012 3.07751 D24 0.99410 0.00022 0.00049 0.00014 0.00063 0.99473 D25 0.89621 -0.00001 0.00034 -0.00087 -0.00052 0.89569 D26 -1.18043 -0.00005 0.00012 -0.00123 -0.00110 -1.18153 D27 3.01946 -0.00011 0.00073 -0.00133 -0.00059 3.01888 D28 -2.13984 -0.00039 0.00185 0.00067 0.00252 -2.13732 D29 2.01692 -0.00020 0.00158 0.00124 0.00281 2.01972 D30 0.00426 0.00005 0.00208 0.00300 0.00509 0.00936 D31 2.98994 -0.00010 -0.00125 -0.00529 -0.00653 2.98340 D32 -0.16513 0.00004 -0.00082 -0.00529 -0.00612 -0.17125 D33 -1.19267 -0.00009 -0.00084 -0.00548 -0.00632 -1.19899 D34 1.93546 0.00006 -0.00042 -0.00549 -0.00591 1.92955 D35 0.84957 -0.00001 -0.00122 -0.00477 -0.00600 0.84357 D36 -2.30549 0.00013 -0.00080 -0.00478 -0.00558 -2.31107 D37 -2.42116 0.00011 0.00149 0.00004 0.00152 -2.41964 D38 0.79706 -0.00016 -0.00317 -0.00240 -0.00556 0.79151 D39 1.41205 -0.00017 0.00039 0.00553 0.00593 1.41798 D40 -0.63043 -0.00007 0.00078 0.00743 0.00821 -0.62223 D41 -2.79176 -0.00014 0.00045 0.00565 0.00609 -2.78567 D42 -1.80991 0.00013 0.00528 0.00810 0.01338 -1.79653 D43 2.43079 0.00023 0.00567 0.00999 0.01566 2.44645 D44 0.26946 0.00016 0.00533 0.00821 0.01354 0.28300 D45 1.02451 0.00001 -0.00091 -0.00165 -0.00256 1.02195 D46 -1.06814 0.00001 -0.00091 -0.00162 -0.00253 -1.07067 D47 3.11932 0.00002 -0.00098 -0.00148 -0.00246 3.11686 D48 3.12394 -0.00009 -0.00139 -0.00158 -0.00297 3.12097 D49 1.03129 -0.00009 -0.00138 -0.00155 -0.00293 1.02836 D50 -1.06444 -0.00008 -0.00145 -0.00141 -0.00286 -1.06730 D51 -1.08751 0.00006 -0.00123 -0.00031 -0.00154 -1.08904 D52 3.10303 0.00006 -0.00122 -0.00028 -0.00150 3.10153 D53 1.00730 0.00007 -0.00129 -0.00013 -0.00143 1.00587 D54 0.91740 0.00000 0.00151 0.00742 0.00893 0.92632 D55 3.00159 -0.00002 0.00146 0.00711 0.00857 3.01016 D56 -1.19216 0.00009 0.00147 0.00859 0.01006 -1.18210 D57 -1.14701 0.00001 0.00176 0.00712 0.00887 -1.13814 D58 0.93718 -0.00001 0.00171 0.00681 0.00852 0.94570 D59 3.02662 0.00010 0.00172 0.00828 0.01001 3.03662 D60 3.06322 0.00005 0.00173 0.00676 0.00849 3.07171 D61 -1.13578 0.00002 0.00169 0.00645 0.00814 -1.12764 D62 0.95366 0.00014 0.00170 0.00792 0.00962 0.96328 D63 -2.98752 0.00000 -0.00488 -0.00022 -0.00510 -2.99262 D64 -0.89928 -0.00003 -0.00495 -0.00052 -0.00547 -0.90475 D65 1.20663 0.00002 -0.00551 0.00027 -0.00524 1.20139 D66 -0.92089 0.00000 -0.00488 -0.00058 -0.00545 -0.92634 D67 1.16734 -0.00003 -0.00494 -0.00088 -0.00582 1.16152 D68 -3.00993 0.00002 -0.00550 -0.00008 -0.00559 -3.01552 D69 1.15962 -0.00000 -0.00460 -0.00032 -0.00492 1.15470 D70 -3.03533 -0.00004 -0.00467 -0.00062 -0.00529 -3.04062 D71 -0.92942 0.00002 -0.00523 0.00018 -0.00505 -0.93448 Item Value Threshold Converged? Maximum Force 0.000828 0.002500 YES RMS Force 0.000153 0.001667 YES Maximum Displacement 0.027524 0.010000 NO RMS Displacement 0.006023 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520011 0.000000 3 C 2.517964 1.523137 0.000000 4 C 3.918985 2.553262 1.592487 0.000000 5 O 4.891349 3.659470 2.385716 1.236895 0.000000 6 O 4.161200 2.657496 2.406269 1.265134 2.280331 7 O 2.433873 1.445754 2.391419 2.935848 3.997681 8 C 3.465658 2.379815 3.374437 3.392286 4.511961 9 C 4.773701 3.589670 4.168390 3.749442 4.621302 10 O 3.650103 2.791876 4.028555 4.109605 5.307951 11 N 1.551482 2.628239 3.946300 5.166089 6.252320 12 C 2.461186 3.872160 4.945958 6.338216 7.322565 13 C 2.516986 3.030552 4.375487 5.302824 6.465305 14 C 2.530404 3.229056 4.644018 5.696288 6.806500 15 H 1.092988 2.139357 2.674932 4.136708 4.991540 16 H 1.093582 2.168584 2.852553 4.325746 5.157418 17 H 2.179394 1.090786 2.117392 2.661089 3.859413 18 H 2.734267 2.164328 1.098770 2.196556 2.733439 19 H 2.815395 2.174564 1.095872 2.215372 2.625324 20 H 5.068237 3.686459 3.907834 3.098274 3.833688 21 H 4.923063 3.896424 4.355721 4.106137 4.832757 22 H 5.577983 4.462610 5.173552 4.693096 5.569793 23 H 2.654395 4.138948 5.059038 6.542575 7.434547 24 H 2.681155 4.061652 4.927367 6.338592 7.255723 25 H 3.421839 4.720392 5.916936 7.232136 8.273338 26 H 2.676390 3.187308 4.263736 5.208106 6.292743 27 H 3.451483 4.080572 5.457200 6.371065 7.545813 28 H 2.791900 2.741184 4.144058 4.787160 6.003621 29 H 3.458997 4.237976 5.680864 6.714727 7.850501 30 H 2.685088 3.483594 4.703877 5.853008 6.857244 31 H 2.817994 2.967142 4.433757 5.218409 6.373135 6 7 8 9 10 6 O 0.000000 7 O 2.802002 0.000000 8 C 2.720154 1.370648 0.000000 9 C 3.052975 2.383700 1.496181 0.000000 10 O 3.258713 2.263620 1.219933 2.420575 0.000000 11 N 5.107658 3.169405 3.784298 5.212464 3.540028 12 C 6.441968 4.520690 5.260200 6.656160 5.028017 13 C 4.978026 3.716610 3.896244 5.387526 3.237680 14 C 5.497397 3.064880 3.456973 4.710867 3.256148 15 H 4.520764 3.362658 4.359063 5.669096 4.460862 16 H 4.733788 2.634539 3.860344 4.984490 4.267405 17 H 2.364681 2.065552 2.381683 3.678874 2.389141 18 H 3.046007 3.354152 4.290777 5.192334 4.753161 19 H 3.185973 2.632850 3.822673 4.421870 4.663195 20 H 2.357775 2.759703 2.070407 1.097323 2.962971 21 H 3.709421 2.524907 2.148895 1.093654 3.217550 22 H 3.824224 3.293104 2.138556 1.091334 2.606739 23 H 6.792547 4.638156 5.555378 6.837316 5.532770 24 H 6.526852 4.997993 5.778396 7.209363 5.530034 25 H 7.204390 5.233207 5.782437 7.180626 5.376710 26 H 4.997153 4.211787 4.506366 5.988207 3.923917 27 H 5.976297 4.609979 4.656650 6.109726 3.848795 28 H 4.247456 3.199903 3.057779 4.516364 2.241220 29 H 6.434246 4.102763 4.306028 5.528395 3.885621 30 H 5.832302 3.152498 3.811247 4.877959 3.927105 31 H 4.832752 2.487384 2.526402 3.751374 2.270193 11 12 13 14 15 11 N 0.000000 12 C 1.500987 0.000000 13 C 1.508542 2.457809 0.000000 14 C 1.508260 2.446854 2.452746 0.000000 15 H 2.111406 2.527198 2.768441 3.415875 0.000000 16 H 2.121610 2.673855 3.421123 2.659972 1.778442 17 H 2.851865 4.169561 2.668392 3.552710 2.562289 18 H 4.152476 4.928722 4.463512 5.139874 2.429226 19 H 4.320941 5.177293 5.052120 4.857775 3.054000 20 H 5.727142 7.173525 5.810014 5.470543 5.825304 21 H 5.447859 6.794684 5.897402 4.809069 5.875405 22 H 5.781141 7.239678 5.794794 5.130327 6.492376 23 H 2.122845 1.091490 3.403917 2.686717 2.806834 24 H 2.124939 1.091179 2.673781 3.396859 2.278246 25 H 2.125899 1.091684 2.693110 2.650478 3.554867 26 H 2.126828 2.722638 1.091564 3.398408 2.490404 27 H 2.119817 2.623095 1.092158 2.700539 3.688015 28 H 2.121352 3.394795 1.091365 2.623710 3.250314 29 H 2.118307 2.598720 2.712495 1.092196 4.198786 30 H 2.126674 2.721473 3.397015 1.090749 3.611406 31 H 2.120039 3.383294 2.611494 1.087011 3.799254 16 17 18 19 20 16 H 0.000000 17 H 3.082472 0.000000 18 H 3.186451 2.504867 0.000000 19 H 2.714932 3.043105 1.771746 0.000000 20 H 5.349334 3.688819 4.889303 4.228084 0.000000 21 H 4.890452 4.261688 5.441772 4.334724 1.776371 22 H 5.843995 4.390613 6.157748 5.491718 1.798751 23 H 2.402896 4.679989 5.104315 5.055348 7.382674 24 H 3.061369 4.256674 4.668650 5.240855 7.592513 25 H 3.654499 4.888629 5.934038 6.192110 7.790011 26 H 3.682706 2.719308 4.087029 5.030675 6.240853 27 H 4.223403 3.720397 5.539819 6.094764 6.633586 28 H 3.717020 2.155292 4.412009 4.905779 4.923462 29 H 3.616370 4.418244 6.107155 5.931377 6.348751 30 H 2.352109 4.085988 5.261700 4.665589 5.657067 31 H 3.091514 3.149991 5.079126 4.741901 4.559968 21 22 23 24 25 21 H 0.000000 22 H 1.802557 0.000000 23 H 6.802000 7.490651 0.000000 24 H 7.419142 7.846264 1.786279 0.000000 25 H 7.355208 7.632991 1.787633 1.786774 0.000000 26 H 6.537412 6.476624 3.700316 2.479821 3.104711 27 H 6.616919 6.378245 3.635578 2.931017 2.392221 28 H 5.152262 4.842275 4.218945 3.690874 3.652266 29 H 5.664533 5.790433 2.943592 3.600832 2.329068 30 H 4.730609 5.398199 2.502795 3.714347 3.063409 31 H 3.962717 4.084390 3.699019 4.213085 3.610512 26 27 28 29 30 26 H 0.000000 27 H 1.788827 0.000000 28 H 1.800024 1.794500 0.000000 29 H 3.710097 2.500350 3.017595 0.000000 30 H 4.221440 3.707918 3.601776 1.790536 0.000000 31 H 3.603320 2.977848 2.310049 1.789708 1.793433 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194988 -1.139378 -0.435543 2 6 0 -0.178518 -0.615571 -0.048838 3 6 0 -1.270036 -1.641141 -0.325856 4 6 0 -2.667950 -1.112810 0.224342 5 8 0 -3.640881 -1.798713 -0.111593 6 8 0 -2.584597 -0.073306 0.940617 7 8 0 -0.497098 0.568457 -0.814862 8 6 0 -0.776983 1.687621 -0.074719 9 6 0 -1.930844 2.463494 -0.627155 10 8 0 -0.085851 2.017426 0.874913 11 7 0 2.431946 -0.316439 0.011449 12 6 0 3.650723 -1.145441 -0.271931 13 6 0 2.362954 -0.010213 1.486970 14 6 0 2.539133 0.981394 -0.749465 15 1 0 1.338407 -2.122578 0.019837 16 1 0 1.288207 -1.235711 -1.520878 17 1 0 -0.238766 -0.362954 1.010581 18 1 0 -1.040339 -2.587280 0.183412 19 1 0 -1.352962 -1.852147 -1.398020 20 1 0 -2.823418 1.944012 -0.256252 21 1 0 -1.942580 2.430184 -1.720239 22 1 0 -1.908246 3.492527 -0.264402 23 1 0 3.679829 -1.378939 -1.337756 24 1 0 3.597678 -2.068122 0.308170 25 1 0 4.541379 -0.580519 0.009793 26 1 0 2.213575 -0.944250 2.031737 27 1 0 3.308953 0.448019 1.783478 28 1 0 1.534075 0.679515 1.655236 29 1 0 3.500311 1.438492 -0.504336 30 1 0 2.485048 0.767269 -1.817622 31 1 0 1.721844 1.628919 -0.442311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0508029 0.4606681 0.3691720 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1013.0433380411 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -708.782233510 A.U. after 10 cycles Convg = 0.6953D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000788379 RMS 0.000134517 Step number 16 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.64D-01 RLast= 4.78D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00173 0.00231 0.00240 0.00400 0.00491 Eigenvalues --- 0.00686 0.01346 0.01638 0.01766 0.03372 Eigenvalues --- 0.03673 0.04307 0.04611 0.04657 0.04939 Eigenvalues --- 0.05003 0.05136 0.05456 0.05745 0.05788 Eigenvalues --- 0.05813 0.05937 0.05987 0.06101 0.06286 Eigenvalues --- 0.06798 0.07533 0.08241 0.08706 0.09055 Eigenvalues --- 0.09315 0.09520 0.12948 0.13199 0.14863 Eigenvalues --- 0.15424 0.15621 0.15952 0.16000 0.16001 Eigenvalues --- 0.16002 0.16017 0.16020 0.16050 0.16165 Eigenvalues --- 0.16368 0.16615 0.16790 0.18989 0.21407 Eigenvalues --- 0.24630 0.24654 0.25440 0.26408 0.27472 Eigenvalues --- 0.28544 0.29847 0.31421 0.31439 0.31916 Eigenvalues --- 0.32813 0.34053 0.34150 0.34189 0.34222 Eigenvalues --- 0.34321 0.34370 0.34396 0.34397 0.34403 Eigenvalues --- 0.34432 0.34466 0.34490 0.34506 0.34629 Eigenvalues --- 0.34669 0.34738 0.35374 0.37230 0.39885 Eigenvalues --- 0.41954 0.54487 0.69088 0.78379 0.93654 Eigenvalues --- 0.94846 1.055091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.95528 0.20950 -0.24181 -0.04717 0.10647 DIIS coeff's: 0.05393 -0.02756 -0.01661 0.01536 -0.00401 DIIS coeff's: -0.00491 0.00099 0.00177 -0.00123 Cosine: 0.921 > 0.500 Length: 1.212 GDIIS step was calculated using 14 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00303390 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87241 -0.00000 -0.00004 -0.00066 -0.00070 2.87171 R2 2.93188 0.00019 0.00006 0.00003 0.00009 2.93197 R3 2.06545 0.00004 0.00000 0.00012 0.00013 2.06558 R4 2.06657 -0.00002 0.00003 -0.00008 -0.00006 2.06651 R5 2.87831 0.00004 0.00018 0.00062 0.00080 2.87911 R6 2.73208 0.00037 0.00005 0.00040 0.00045 2.73253 R7 2.06129 0.00002 0.00012 0.00002 0.00015 2.06143 R8 3.00936 0.00035 0.00003 0.00065 0.00069 3.01005 R9 2.07637 -0.00004 -0.00006 0.00000 -0.00006 2.07631 R10 2.07090 -0.00002 0.00002 -0.00004 -0.00002 2.07088 R11 2.33739 -0.00027 0.00008 -0.00020 -0.00013 2.33726 R12 2.39076 -0.00039 0.00001 -0.00027 -0.00026 2.39050 R13 2.59015 -0.00079 -0.00022 -0.00091 -0.00113 2.58902 R14 2.82737 -0.00006 0.00012 0.00001 0.00014 2.82751 R15 2.30534 -0.00025 -0.00021 -0.00003 -0.00024 2.30510 R16 2.07364 0.00001 0.00011 0.00003 0.00014 2.07378 R17 2.06671 -0.00002 0.00003 -0.00008 -0.00006 2.06665 R18 2.06232 -0.00004 -0.00006 -0.00006 -0.00013 2.06220 R19 2.83646 -0.00014 0.00005 -0.00040 -0.00035 2.83611 R20 2.85073 -0.00013 0.00003 -0.00032 -0.00029 2.85044 R21 2.85020 -0.00021 -0.00013 -0.00047 -0.00059 2.84961 R22 2.06262 0.00002 -0.00002 0.00005 0.00003 2.06265 R23 2.06203 0.00001 0.00000 0.00005 0.00005 2.06208 R24 2.06298 0.00001 0.00003 -0.00002 0.00001 2.06299 R25 2.06276 0.00003 -0.00001 0.00007 0.00006 2.06281 R26 2.06388 -0.00000 0.00001 -0.00003 -0.00002 2.06385 R27 2.06238 -0.00005 0.00001 -0.00003 -0.00002 2.06236 R28 2.06395 0.00004 -0.00005 0.00014 0.00009 2.06404 R29 2.06122 -0.00000 0.00007 -0.00007 0.00000 2.06122 R30 2.05415 -0.00001 -0.00012 0.00010 -0.00002 2.05413 A1 2.05369 0.00067 0.00045 0.00068 0.00113 2.05482 A2 1.89924 -0.00015 -0.00055 0.00011 -0.00044 1.89879 A3 1.93893 -0.00023 0.00010 -0.00054 -0.00044 1.93848 A4 1.82605 -0.00022 0.00012 -0.00009 0.00003 1.82608 A5 1.83869 -0.00017 -0.00000 -0.00007 -0.00007 1.83862 A6 1.89977 0.00009 -0.00012 -0.00012 -0.00024 1.89952 A7 1.94900 -0.00009 -0.00021 -0.00023 -0.00043 1.94857 A8 1.92468 0.00033 0.00050 0.00057 0.00107 1.92574 A9 1.95715 0.00011 0.00086 0.00018 0.00103 1.95817 A10 1.87251 -0.00026 -0.00080 0.00038 -0.00041 1.87210 A11 1.86816 -0.00003 -0.00037 -0.00040 -0.00077 1.86739 A12 1.88890 -0.00008 -0.00006 -0.00054 -0.00060 1.88830 A13 1.92074 -0.00017 -0.00018 0.00036 0.00018 1.92091 A14 1.92377 0.00000 0.00016 -0.00016 -0.00001 1.92376 A15 1.94101 0.00008 -0.00024 -0.00000 -0.00024 1.94077 A16 1.88499 0.00012 0.00036 -0.00011 0.00025 1.88524 A17 1.91291 -0.00004 -0.00007 -0.00039 -0.00046 1.91245 A18 1.87914 0.00000 -0.00000 0.00030 0.00030 1.87944 A19 1.99618 -0.00001 -0.00002 -0.00034 -0.00039 1.99580 A20 1.99366 -0.00002 0.00002 0.00030 0.00030 1.99395 A21 2.29325 0.00002 0.00008 0.00004 0.00010 2.29335 A22 2.01262 0.00026 0.00062 -0.00031 0.00031 2.01293 A23 1.96224 -0.00020 -0.00030 0.00004 -0.00026 1.96197 A24 2.12399 0.00025 0.00050 -0.00014 0.00036 2.12435 A25 2.19461 -0.00005 -0.00016 0.00025 0.00009 2.19470 A26 1.83072 -0.00010 -0.00032 -0.00066 -0.00098 1.82974 A27 1.94069 0.00004 0.00021 0.00015 0.00036 1.94105 A28 1.92865 0.00005 0.00002 0.00042 0.00044 1.92909 A29 1.89092 0.00002 -0.00026 -0.00001 -0.00026 1.89065 A30 1.92930 0.00001 0.00029 -0.00011 0.00018 1.92948 A31 1.94031 -0.00001 0.00004 0.00015 0.00019 1.94050 A32 1.87552 -0.00004 0.00032 -0.00031 0.00001 1.87553 A33 1.93158 0.00012 -0.00000 0.00033 0.00033 1.93192 A34 1.94736 -0.00003 -0.00035 -0.00011 -0.00046 1.94690 A35 1.91125 -0.00008 -0.00012 -0.00020 -0.00031 1.91094 A36 1.89895 0.00005 -0.00001 0.00027 0.00026 1.89921 A37 1.89867 -0.00001 0.00016 0.00001 0.00017 1.89884 A38 1.90092 0.00004 0.00006 0.00012 0.00018 1.90110 A39 1.90411 0.00002 0.00000 0.00008 0.00009 1.90420 A40 1.90491 0.00003 -0.00000 0.00007 0.00007 1.90498 A41 1.91722 -0.00003 -0.00001 -0.00019 -0.00020 1.91702 A42 1.91871 -0.00003 -0.00001 -0.00008 -0.00009 1.91863 A43 1.91775 -0.00002 -0.00004 -0.00000 -0.00005 1.91771 A44 1.89727 -0.00001 -0.00004 0.00003 -0.00001 1.89726 A45 1.88715 -0.00004 0.00013 -0.00026 -0.00013 1.88702 A46 1.89002 0.00005 -0.00004 0.00020 0.00016 1.89018 A47 1.91991 0.00001 -0.00003 0.00012 0.00009 1.91999 A48 1.93896 0.00001 -0.00002 -0.00004 -0.00006 1.93890 A49 1.92926 -0.00003 0.00000 -0.00005 -0.00004 1.92921 A50 1.88540 0.00007 0.00020 0.00027 0.00046 1.88586 A51 1.89822 0.00002 -0.00004 0.00012 0.00008 1.89830 A52 1.89294 0.00001 -0.00001 0.00012 0.00010 1.89304 A53 1.92366 -0.00004 -0.00007 -0.00019 -0.00026 1.92340 A54 1.92725 -0.00007 -0.00014 -0.00047 -0.00061 1.92664 A55 1.93518 0.00002 0.00008 0.00018 0.00025 1.93543 D1 -2.95935 -0.00000 -0.00001 0.00080 0.00079 -2.95856 D2 1.24363 0.00016 0.00079 0.00008 0.00087 1.24450 D3 -0.86264 -0.00003 -0.00004 0.00025 0.00021 -0.86243 D4 -0.88806 0.00004 0.00002 0.00123 0.00124 -0.88682 D5 -2.96827 0.00020 0.00082 0.00051 0.00133 -2.96694 D6 1.20865 0.00001 -0.00002 0.00068 0.00066 1.20931 D7 1.20319 -0.00009 -0.00043 0.00082 0.00038 1.20357 D8 -0.87702 0.00008 0.00037 0.00010 0.00047 -0.87655 D9 -2.98329 -0.00012 -0.00046 0.00027 -0.00019 -2.98349 D10 2.97223 0.00001 0.00006 0.00036 0.00041 2.97264 D11 0.88613 0.00007 0.00000 0.00059 0.00060 0.88673 D12 -1.23072 0.00003 0.00004 0.00043 0.00046 -1.23026 D13 0.86250 -0.00004 0.00040 -0.00014 0.00026 0.86276 D14 -1.22360 0.00002 0.00035 0.00010 0.00045 -1.22315 D15 2.94273 -0.00003 0.00038 -0.00007 0.00031 2.94305 D16 -1.13939 0.00003 0.00049 0.00006 0.00055 -1.13884 D17 3.05770 0.00009 0.00043 0.00030 0.00073 3.05843 D18 0.94085 0.00004 0.00047 0.00013 0.00060 0.94145 D19 3.04388 0.00007 0.00306 0.00091 0.00397 3.04785 D20 0.96665 0.00002 0.00264 0.00092 0.00356 0.97021 D21 -1.11613 -0.00004 0.00270 0.00065 0.00335 -1.11278 D22 -1.12845 0.00025 0.00304 0.00172 0.00476 -1.12369 D23 3.07751 0.00020 0.00261 0.00174 0.00435 3.08186 D24 0.99473 0.00014 0.00267 0.00147 0.00414 0.99887 D25 0.89569 0.00001 0.00239 0.00109 0.00348 0.89918 D26 -1.18153 -0.00004 0.00197 0.00111 0.00307 -1.17846 D27 3.01888 -0.00010 0.00203 0.00084 0.00286 3.02173 D28 -2.13732 -0.00022 0.00012 0.00181 0.00193 -2.13539 D29 2.01972 -0.00014 0.00057 0.00151 0.00208 2.02181 D30 0.00936 0.00007 0.00144 0.00204 0.00349 0.01284 D31 2.98340 -0.00005 -0.00020 -0.00252 -0.00273 2.98068 D32 -0.17125 0.00007 0.00048 -0.00255 -0.00207 -0.17331 D33 -1.19899 -0.00007 0.00010 -0.00258 -0.00248 -1.20146 D34 1.92955 0.00005 0.00078 -0.00260 -0.00182 1.92773 D35 0.84357 -0.00001 0.00026 -0.00250 -0.00224 0.84134 D36 -2.31107 0.00010 0.00094 -0.00252 -0.00158 -2.31265 D37 -2.41964 0.00010 -0.00012 0.00081 0.00069 -2.41895 D38 0.79151 0.00004 -0.00051 -0.00156 -0.00207 0.78943 D39 1.41798 -0.00003 -0.00117 0.00163 0.00046 1.41844 D40 -0.62223 -0.00001 -0.00079 0.00194 0.00115 -0.62107 D41 -2.78567 -0.00005 -0.00100 0.00133 0.00033 -2.78534 D42 -1.79653 0.00004 -0.00072 0.00409 0.00336 -1.79317 D43 2.44645 0.00006 -0.00034 0.00440 0.00406 2.45050 D44 0.28300 0.00002 -0.00056 0.00379 0.00324 0.28624 D45 1.02195 -0.00003 -0.00065 0.00224 0.00158 1.02353 D46 -1.07067 -0.00003 -0.00068 0.00234 0.00167 -1.06900 D47 3.11686 -0.00003 -0.00062 0.00225 0.00163 3.11849 D48 3.12097 0.00004 -0.00053 0.00234 0.00181 3.12279 D49 1.02836 0.00004 -0.00055 0.00245 0.00189 1.03025 D50 -1.06730 0.00004 -0.00050 0.00235 0.00185 -1.06544 D51 -1.08904 0.00001 -0.00041 0.00240 0.00199 -1.08705 D52 3.10153 0.00001 -0.00044 0.00251 0.00207 3.10360 D53 1.00587 0.00001 -0.00038 0.00241 0.00203 1.00790 D54 0.92632 -0.00003 -0.00224 -0.00107 -0.00331 0.92301 D55 3.01016 -0.00004 -0.00223 -0.00106 -0.00329 3.00687 D56 -1.18210 -0.00006 -0.00217 -0.00116 -0.00333 -1.18543 D57 -1.13814 0.00001 -0.00257 -0.00077 -0.00333 -1.14147 D58 0.94570 -0.00000 -0.00255 -0.00076 -0.00331 0.94239 D59 3.03662 -0.00003 -0.00249 -0.00085 -0.00335 3.03328 D60 3.07171 -0.00000 -0.00257 -0.00099 -0.00356 3.06814 D61 -1.12764 -0.00001 -0.00256 -0.00098 -0.00354 -1.13118 D62 0.96328 -0.00003 -0.00250 -0.00107 -0.00358 0.95970 D63 -2.99262 0.00005 0.00015 -0.00035 -0.00020 -2.99282 D64 -0.90475 0.00005 0.00015 -0.00036 -0.00020 -0.90496 D65 1.20139 0.00009 0.00022 -0.00000 0.00021 1.20160 D66 -0.92634 0.00000 0.00033 -0.00064 -0.00030 -0.92665 D67 1.16152 0.00001 0.00033 -0.00064 -0.00031 1.16121 D68 -3.01552 0.00004 0.00039 -0.00029 0.00011 -3.01541 D69 1.15470 -0.00007 0.00027 -0.00071 -0.00043 1.15427 D70 -3.04062 -0.00007 0.00027 -0.00071 -0.00044 -3.04106 D71 -0.93448 -0.00003 0.00034 -0.00036 -0.00002 -0.93450 Item Value Threshold Converged? Maximum Force 0.000788 0.002500 YES RMS Force 0.000135 0.001667 YES Maximum Displacement 0.013685 0.010000 NO RMS Displacement 0.003035 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519642 0.000000 3 C 2.517637 1.523558 0.000000 4 C 3.919338 2.554061 1.592850 0.000000 5 O 4.890953 3.659796 2.385691 1.236827 0.000000 6 O 4.162514 2.658816 2.406706 1.264997 2.280193 7 O 2.434661 1.445993 2.391592 2.933269 3.994461 8 C 3.465162 2.379755 3.375311 3.392077 4.511508 9 C 4.773608 3.589297 4.168501 3.745957 4.617574 10 O 3.648965 2.791358 4.029018 4.110893 5.309190 11 N 1.551531 2.628865 3.946667 5.167870 6.253258 12 C 2.461089 3.872215 4.945269 6.339196 7.322445 13 C 2.517190 3.032285 4.376901 5.307390 6.469467 14 C 2.529789 3.229036 4.644295 5.696709 6.805927 15 H 1.093056 2.138758 2.673446 4.137249 4.991452 16 H 1.093553 2.167918 2.851873 4.324366 5.154847 17 H 2.179849 1.090863 2.117236 2.662802 3.861006 18 H 2.735485 2.164668 1.098737 2.197037 2.734574 19 H 2.813322 2.174754 1.095861 2.215343 2.624078 20 H 5.067089 3.685024 3.907510 3.094140 3.830572 21 H 4.923690 3.895813 4.354220 4.098699 4.823786 22 H 5.577974 4.462634 5.174177 4.691156 5.567562 23 H 2.655217 4.139382 5.059063 6.543162 7.433817 24 H 2.680289 4.061094 4.925367 6.339302 7.255340 25 H 3.421818 4.720716 5.916515 7.233567 8.273705 26 H 2.675174 3.186215 4.261970 5.210033 6.294554 27 H 3.451361 4.082818 5.458693 6.376367 7.550512 28 H 2.793935 2.745850 4.149249 4.795413 6.011743 29 H 3.458826 4.238341 5.681397 6.715821 7.850592 30 H 2.684469 3.483089 4.703707 5.851871 6.854787 31 H 2.817467 2.967428 4.434808 5.219370 6.373403 6 7 8 9 10 6 O 0.000000 7 O 2.799016 0.000000 8 C 2.719417 1.370050 0.000000 9 C 3.046940 2.383066 1.496253 0.000000 10 O 3.260809 2.263207 1.219807 2.420585 0.000000 11 N 5.111045 3.171939 3.785418 5.214342 3.540440 12 C 6.444925 4.522520 5.260893 6.657653 5.028414 13 C 4.984903 3.720126 3.899206 5.390638 3.240329 14 C 5.498939 3.067232 3.457640 4.713304 3.255775 15 H 4.522687 3.363006 4.358641 5.668543 4.460132 16 H 4.733171 2.634909 3.859395 4.984394 4.265889 17 H 2.367564 2.065380 2.381391 3.677345 2.388902 18 H 3.045859 3.354472 4.290561 5.191177 4.752162 19 H 3.186468 2.634555 3.825337 4.425290 4.664756 20 H 2.348574 2.758607 2.069769 1.097395 2.961102 21 H 3.700002 2.524365 2.149191 1.093625 3.218534 22 H 3.820523 3.292577 2.138882 1.091267 2.607589 23 H 6.794617 4.639767 5.555465 6.838406 5.532390 24 H 6.530097 4.999010 5.778956 7.210148 5.530879 25 H 7.207958 5.235946 5.784029 7.183392 5.377856 26 H 5.001484 4.212271 4.506455 5.987939 3.924095 27 H 5.984670 4.615203 4.662273 6.116020 3.854771 28 H 4.257589 3.205226 3.062192 4.520557 2.244426 29 H 6.436743 4.105233 4.307033 5.531149 3.885887 30 H 5.831935 3.153947 3.810841 4.879657 3.925789 31 H 4.834380 2.490300 2.527546 3.754481 2.269502 11 12 13 14 15 11 N 0.000000 12 C 1.500804 0.000000 13 C 1.508388 2.457262 0.000000 14 C 1.507946 2.446676 2.452516 0.000000 15 H 2.111521 2.527319 2.768543 3.415454 0.000000 16 H 2.121578 2.673443 3.421178 2.659514 1.778319 17 H 2.853694 4.171198 2.671746 3.553492 2.562743 18 H 4.153248 4.929185 4.463806 5.140543 2.429378 19 H 4.319724 5.173983 5.052132 4.857517 3.049787 20 H 5.727353 7.173385 5.810683 5.471643 5.823301 21 H 5.451400 6.797808 5.901892 4.814182 5.875150 22 H 5.783146 7.241419 5.798539 5.132495 6.492233 23 H 2.122830 1.091508 3.403569 2.685835 2.808331 24 H 2.124862 1.091207 2.674160 3.396711 2.277365 25 H 2.125794 1.091689 2.691695 2.651430 3.554632 26 H 2.126706 2.723690 1.091594 3.398035 2.489313 27 H 2.119578 2.620877 1.092145 2.702032 3.686947 28 H 2.121328 3.394240 1.091354 2.622065 3.252642 29 H 2.118411 2.599198 2.712497 1.092245 4.198960 30 H 2.126458 2.721270 3.396824 1.090752 3.610991 31 H 2.119831 3.383106 2.611414 1.087001 3.798806 16 17 18 19 20 16 H 0.000000 17 H 3.082525 0.000000 18 H 3.188419 2.503386 0.000000 19 H 2.712315 3.043051 1.771904 0.000000 20 H 5.348926 3.684922 4.886807 4.232432 0.000000 21 H 4.891138 4.260137 5.439865 4.336543 1.776236 22 H 5.843651 4.390008 6.156993 5.495154 1.798868 23 H 2.403333 4.681791 5.106598 5.052581 7.382907 24 H 3.059711 4.258233 4.667662 5.235415 7.591354 25 H 3.654653 4.890301 5.934081 6.189518 7.790746 26 H 3.681663 2.719541 4.084174 5.027302 6.237697 27 H 4.223135 3.724487 5.539564 6.094729 6.637001 28 H 3.718639 2.161650 4.415612 4.910145 4.925740 29 H 3.616144 4.419678 6.108009 5.931080 6.349985 30 H 2.351565 4.086210 5.262803 4.664854 5.658211 31 H 3.091368 3.150442 5.079809 4.743435 4.561577 21 22 23 24 25 21 H 0.000000 22 H 1.802596 0.000000 23 H 6.804670 7.491539 0.000000 24 H 7.420871 7.847747 1.786192 0.000000 25 H 7.360240 7.636092 1.787596 1.786772 0.000000 26 H 6.538167 6.477380 3.701534 2.481977 3.105225 27 H 6.624839 6.385711 3.633462 2.929342 2.388898 28 H 5.157685 4.846453 4.218681 3.691750 3.650163 29 H 5.670188 5.793050 2.942751 3.601846 2.330799 30 H 4.735019 5.399268 2.501816 3.713691 3.064700 31 H 3.968764 4.087044 3.698393 4.212966 3.611134 26 27 28 29 30 26 H 0.000000 27 H 1.788896 0.000000 28 H 1.800002 1.794452 0.000000 29 H 3.710985 2.502181 3.014984 0.000000 30 H 4.221012 3.708892 3.600795 1.790416 0.000000 31 H 3.602251 2.980357 2.308394 1.789359 1.793583 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195360 -1.138590 -0.433515 2 6 0 -0.177853 -0.615308 -0.046512 3 6 0 -1.268679 -1.642920 -0.320999 4 6 0 -2.668312 -1.112862 0.224194 5 8 0 -3.640152 -1.799424 -0.113297 6 8 0 -2.587140 -0.071555 0.937852 7 8 0 -0.499550 0.567353 -0.813792 8 6 0 -0.777630 1.687442 -0.075476 9 6 0 -1.934306 2.460795 -0.625751 10 8 0 -0.085307 2.018767 0.872597 11 7 0 2.433239 -0.315613 0.011022 12 6 0 3.651234 -1.145037 -0.273508 13 6 0 2.367099 -0.008257 1.486282 14 6 0 2.538988 0.981218 -0.751177 15 1 0 1.339044 -2.121471 0.022636 16 1 0 1.287297 -1.236217 -1.518814 17 1 0 -0.238536 -0.361102 1.012582 18 1 0 -1.039298 -2.586730 0.192643 19 1 0 -1.349715 -1.858190 -1.392447 20 1 0 -2.824445 1.940809 -0.249530 21 1 0 -1.950836 2.424083 -1.718634 22 1 0 -1.911739 3.490848 -0.266106 23 1 0 3.679726 -1.378092 -1.339465 24 1 0 3.598074 -2.068084 0.306052 25 1 0 4.542422 -0.580832 0.007988 26 1 0 2.215085 -0.941458 2.031815 27 1 0 3.315086 0.446834 1.781229 28 1 0 1.540906 0.684491 1.655275 29 1 0 3.500401 1.439137 -0.508291 30 1 0 2.483288 0.766112 -1.819056 31 1 0 1.722350 1.629135 -0.443155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0515246 0.4604394 0.3689788 244 basis functions, 460 primitive gaussians, 244 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1013.0129256005 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) SCF Done: E(RB+HF-LYP) = -708.782238176 A.U. after 9 cycles Convg = 0.5861D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000467248 RMS 0.000074405 Step number 17 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 1.94D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00200 0.00231 0.00244 0.00401 0.00506 Eigenvalues --- 0.00676 0.01255 0.01607 0.01863 0.03434 Eigenvalues --- 0.03756 0.04312 0.04634 0.04749 0.04974 Eigenvalues --- 0.05019 0.05105 0.05455 0.05764 0.05791 Eigenvalues --- 0.05815 0.05954 0.05973 0.06134 0.06292 Eigenvalues --- 0.06974 0.07513 0.08300 0.08842 0.09055 Eigenvalues --- 0.09331 0.09601 0.12981 0.13171 0.14775 Eigenvalues --- 0.15484 0.15682 0.15935 0.15994 0.16000 Eigenvalues --- 0.16003 0.16010 0.16017 0.16056 0.16203 Eigenvalues --- 0.16335 0.16502 0.16850 0.18722 0.21470 Eigenvalues --- 0.24173 0.24700 0.25117 0.26299 0.27732 Eigenvalues --- 0.28763 0.29817 0.31272 0.31693 0.31900 Eigenvalues --- 0.32925 0.33920 0.34112 0.34200 0.34214 Eigenvalues --- 0.34227 0.34367 0.34376 0.34397 0.34403 Eigenvalues --- 0.34430 0.34471 0.34502 0.34513 0.34557 Eigenvalues --- 0.34649 0.34735 0.35116 0.36282 0.39958 Eigenvalues --- 0.42694 0.55019 0.60220 0.73172 0.94435 Eigenvalues --- 0.96450 1.014351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.01053 0.19002 -0.11243 -0.26083 0.09005 DIIS coeff's: 0.10009 0.02865 -0.03008 -0.01076 -0.01376 DIIS coeff's: 0.01335 -0.00418 -0.00151 0.00087 Cosine: 0.777 > 0.500 Length: 1.134 GDIIS step was calculated using 14 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00111622 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87171 0.00001 -0.00028 -0.00013 -0.00041 2.87130 R2 2.93197 0.00007 0.00002 0.00012 0.00015 2.93212 R3 2.06558 -0.00000 0.00010 -0.00007 0.00003 2.06560 R4 2.06651 0.00000 -0.00003 0.00003 -0.00000 2.06651 R5 2.87911 -0.00005 0.00026 -0.00016 0.00010 2.87921 R6 2.73253 0.00029 0.00017 0.00039 0.00056 2.73309 R7 2.06143 -0.00000 0.00017 -0.00008 0.00008 2.06152 R8 3.01005 0.00026 0.00032 0.00054 0.00086 3.01091 R9 2.07631 -0.00003 -0.00011 0.00001 -0.00009 2.07622 R10 2.07088 -0.00001 0.00001 -0.00004 -0.00003 2.07085 R11 2.33726 -0.00018 -0.00009 -0.00012 -0.00021 2.33706 R12 2.39050 -0.00034 -0.00010 -0.00033 -0.00043 2.39007 R13 2.58902 -0.00047 -0.00029 -0.00068 -0.00097 2.58805 R14 2.82751 -0.00008 -0.00004 -0.00003 -0.00006 2.82745 R15 2.30510 0.00009 -0.00024 0.00022 -0.00001 2.30509 R16 2.07378 0.00001 0.00010 0.00000 0.00010 2.07388 R17 2.06665 -0.00001 0.00002 -0.00008 -0.00006 2.06659 R18 2.06220 0.00001 -0.00009 0.00006 -0.00003 2.06216 R19 2.83611 -0.00005 -0.00026 0.00003 -0.00023 2.83588 R20 2.85044 -0.00005 0.00002 -0.00029 -0.00027 2.85017 R21 2.84961 -0.00008 -0.00021 -0.00024 -0.00045 2.84916 R22 2.06265 0.00001 0.00001 0.00002 0.00003 2.06268 R23 2.06208 -0.00000 0.00005 -0.00003 0.00002 2.06210 R24 2.06299 0.00000 0.00003 -0.00001 0.00002 2.06301 R25 2.06281 0.00000 -0.00002 0.00004 0.00003 2.06284 R26 2.06385 0.00000 0.00002 -0.00003 -0.00001 2.06385 R27 2.06236 -0.00002 0.00004 -0.00008 -0.00003 2.06233 R28 2.06404 0.00002 -0.00001 0.00011 0.00010 2.06415 R29 2.06122 -0.00000 0.00008 -0.00009 -0.00001 2.06121 R30 2.05413 0.00003 -0.00007 0.00014 0.00006 2.05420 A1 2.05482 0.00015 0.00022 0.00014 0.00036 2.05518 A2 1.89879 -0.00000 -0.00028 0.00018 -0.00010 1.89869 A3 1.93848 -0.00007 -0.00011 0.00000 -0.00011 1.93837 A4 1.82608 -0.00007 0.00026 -0.00033 -0.00007 1.82601 A5 1.83862 -0.00002 0.00004 -0.00006 -0.00003 1.83859 A6 1.89952 0.00002 -0.00012 0.00005 -0.00007 1.89945 A7 1.94857 -0.00003 -0.00013 -0.00009 -0.00022 1.94835 A8 1.92574 0.00002 0.00027 0.00006 0.00033 1.92607 A9 1.95817 0.00003 0.00077 0.00008 0.00084 1.95901 A10 1.87210 -0.00006 -0.00060 0.00008 -0.00052 1.87158 A11 1.86739 0.00001 -0.00025 0.00006 -0.00018 1.86720 A12 1.88830 0.00002 -0.00013 -0.00019 -0.00033 1.88798 A13 1.92091 -0.00002 0.00005 -0.00041 -0.00036 1.92055 A14 1.92376 -0.00001 0.00005 -0.00017 -0.00013 1.92363 A15 1.94077 0.00003 -0.00021 0.00047 0.00026 1.94102 A16 1.88524 -0.00001 0.00015 -0.00012 0.00002 1.88526 A17 1.91245 -0.00001 -0.00016 -0.00011 -0.00027 1.91217 A18 1.87944 0.00002 0.00014 0.00036 0.00050 1.87994 A19 1.99580 0.00001 -0.00008 -0.00001 -0.00011 1.99569 A20 1.99395 -0.00006 0.00010 -0.00029 -0.00021 1.99374 A21 2.29335 0.00004 0.00005 0.00029 0.00033 2.29368 A22 2.01293 0.00039 0.00039 0.00044 0.00083 2.01376 A23 1.96197 -0.00008 -0.00021 -0.00017 -0.00038 1.96159 A24 2.12435 0.00016 0.00025 0.00035 0.00059 2.12494 A25 2.19470 -0.00008 -0.00004 -0.00016 -0.00020 2.19450 A26 1.82974 -0.00008 -0.00062 -0.00008 -0.00070 1.82904 A27 1.94105 0.00001 0.00029 -0.00009 0.00020 1.94125 A28 1.92909 0.00002 0.00006 0.00024 0.00030 1.92939 A29 1.89065 0.00002 -0.00015 0.00005 -0.00010 1.89055 A30 1.92948 0.00003 0.00036 -0.00020 0.00016 1.92965 A31 1.94050 -0.00001 0.00002 0.00007 0.00009 1.94059 A32 1.87553 0.00001 0.00018 0.00002 0.00020 1.87573 A33 1.93192 0.00000 0.00001 -0.00024 -0.00023 1.93168 A34 1.94690 -0.00001 -0.00042 0.00011 -0.00031 1.94659 A35 1.91094 -0.00002 -0.00016 0.00021 0.00004 1.91098 A36 1.89921 0.00000 -0.00002 0.00021 0.00019 1.89940 A37 1.89884 0.00001 0.00040 -0.00028 0.00013 1.89897 A38 1.90110 0.00002 0.00012 0.00004 0.00016 1.90127 A39 1.90420 0.00002 -0.00002 0.00017 0.00016 1.90435 A40 1.90498 0.00002 -0.00002 0.00013 0.00011 1.90509 A41 1.91702 -0.00002 -0.00004 -0.00012 -0.00017 1.91685 A42 1.91863 -0.00002 -0.00001 -0.00015 -0.00016 1.91847 A43 1.91771 -0.00002 -0.00003 -0.00007 -0.00010 1.91761 A44 1.89726 0.00001 0.00002 0.00002 0.00004 1.89730 A45 1.88702 0.00001 0.00016 -0.00003 0.00013 1.88715 A46 1.89018 -0.00000 0.00024 -0.00027 -0.00003 1.89015 A47 1.91999 -0.00001 -0.00012 0.00018 0.00006 1.92006 A48 1.93890 -0.00001 -0.00039 0.00011 -0.00028 1.93862 A49 1.92921 0.00000 0.00010 -0.00002 0.00008 1.92929 A50 1.88586 0.00002 0.00021 0.00004 0.00025 1.88611 A51 1.89830 0.00003 0.00009 0.00006 0.00015 1.89844 A52 1.89304 -0.00000 0.00018 -0.00014 0.00004 1.89308 A53 1.92340 -0.00002 -0.00021 0.00003 -0.00018 1.92321 A54 1.92664 -0.00002 -0.00035 -0.00003 -0.00038 1.92626 A55 1.93543 -0.00000 0.00009 0.00004 0.00013 1.93557 D1 -2.95856 -0.00001 -0.00014 -0.00028 -0.00041 -2.95898 D2 1.24450 0.00007 0.00051 -0.00036 0.00016 1.24466 D3 -0.86243 0.00001 -0.00000 -0.00021 -0.00022 -0.86266 D4 -0.88682 -0.00001 0.00014 -0.00047 -0.00034 -0.88715 D5 -2.96694 0.00007 0.00079 -0.00055 0.00023 -2.96670 D6 1.20931 0.00001 0.00027 -0.00041 -0.00014 1.20917 D7 1.20357 -0.00003 -0.00025 -0.00030 -0.00056 1.20301 D8 -0.87655 0.00005 0.00039 -0.00038 0.00002 -0.87653 D9 -2.98349 -0.00002 -0.00012 -0.00024 -0.00036 -2.98385 D10 2.97264 0.00003 -0.00016 -0.00001 -0.00017 2.97247 D11 0.88673 0.00004 -0.00008 -0.00013 -0.00021 0.88652 D12 -1.23026 0.00003 -0.00031 0.00032 0.00001 -1.23025 D13 0.86276 -0.00000 -0.00014 -0.00007 -0.00021 0.86255 D14 -1.22315 0.00001 -0.00006 -0.00019 -0.00025 -1.22340 D15 2.94305 -0.00000 -0.00029 0.00026 -0.00004 2.94301 D16 -1.13884 0.00002 -0.00013 0.00004 -0.00009 -1.13893 D17 3.05843 0.00003 -0.00005 -0.00008 -0.00013 3.05830 D18 0.94145 0.00002 -0.00028 0.00036 0.00008 0.94153 D19 3.04785 -0.00001 0.00058 0.00071 0.00130 3.04915 D20 0.97021 0.00003 0.00034 0.00123 0.00157 0.97179 D21 -1.11278 -0.00001 0.00027 0.00060 0.00087 -1.11190 D22 -1.12369 -0.00003 0.00045 0.00078 0.00124 -1.12245 D23 3.08186 -0.00000 0.00022 0.00130 0.00152 3.08338 D24 0.99887 -0.00003 0.00014 0.00067 0.00082 0.99968 D25 0.89918 -0.00003 -0.00012 0.00063 0.00051 0.89969 D26 -1.17846 -0.00000 -0.00036 0.00115 0.00079 -1.17767 D27 3.02173 -0.00003 -0.00043 0.00052 0.00009 3.02183 D28 -2.13539 -0.00009 -0.00050 0.00050 0.00001 -2.13538 D29 2.02181 -0.00003 -0.00013 0.00053 0.00040 2.02220 D30 0.01284 -0.00002 0.00053 0.00051 0.00104 0.01388 D31 2.98068 0.00000 -0.00071 -0.00157 -0.00228 2.97840 D32 -0.17331 -0.00002 -0.00057 -0.00162 -0.00219 -0.17550 D33 -1.20146 -0.00003 -0.00054 -0.00210 -0.00263 -1.20410 D34 1.92773 -0.00006 -0.00039 -0.00215 -0.00254 1.92519 D35 0.84134 -0.00002 -0.00038 -0.00180 -0.00218 0.83916 D36 -2.31265 -0.00004 -0.00023 -0.00186 -0.00209 -2.31474 D37 -2.41895 -0.00009 -0.00044 -0.00071 -0.00115 -2.42010 D38 0.78943 -0.00003 -0.00041 -0.00094 -0.00136 0.78808 D39 1.41844 0.00002 -0.00030 0.00113 0.00083 1.41927 D40 -0.62107 0.00003 0.00008 0.00117 0.00126 -0.61982 D41 -2.78534 0.00002 -0.00020 0.00097 0.00078 -2.78456 D42 -1.79317 -0.00003 -0.00030 0.00140 0.00109 -1.79208 D43 2.45050 -0.00002 0.00008 0.00144 0.00151 2.45202 D44 0.28624 -0.00003 -0.00020 0.00124 0.00103 0.28727 D45 1.02353 -0.00000 -0.00037 -0.00031 -0.00068 1.02285 D46 -1.06900 -0.00000 -0.00038 -0.00028 -0.00066 -1.06967 D47 3.11849 -0.00000 -0.00032 -0.00038 -0.00070 3.11778 D48 3.12279 -0.00001 -0.00034 -0.00047 -0.00081 3.12197 D49 1.03025 -0.00001 -0.00035 -0.00045 -0.00080 1.02945 D50 -1.06544 -0.00001 -0.00030 -0.00054 -0.00084 -1.06628 D51 -1.08705 0.00000 0.00004 -0.00056 -0.00053 -1.08758 D52 3.10360 0.00000 0.00003 -0.00054 -0.00052 3.10308 D53 1.00790 0.00000 0.00008 -0.00064 -0.00055 1.00735 D54 0.92301 0.00000 0.00100 0.00040 0.00140 0.92441 D55 3.00687 0.00001 0.00097 0.00060 0.00157 3.00844 D56 -1.18543 0.00001 0.00131 0.00041 0.00172 -1.18371 D57 -1.14147 0.00000 0.00087 0.00040 0.00126 -1.14020 D58 0.94239 0.00001 0.00084 0.00060 0.00144 0.94383 D59 3.03328 0.00001 0.00118 0.00041 0.00159 3.03487 D60 3.06814 -0.00000 0.00075 0.00019 0.00094 3.06908 D61 -1.13118 0.00000 0.00072 0.00039 0.00111 -1.13007 D62 0.95970 0.00001 0.00107 0.00020 0.00127 0.96097 D63 -2.99282 -0.00000 0.00024 -0.00039 -0.00015 -2.99297 D64 -0.90496 -0.00000 0.00016 -0.00031 -0.00014 -0.90510 D65 1.20160 0.00001 0.00043 -0.00030 0.00013 1.20173 D66 -0.92665 0.00000 0.00020 -0.00018 0.00002 -0.92663 D67 1.16121 0.00000 0.00012 -0.00009 0.00003 1.16125 D68 -3.01541 0.00002 0.00039 -0.00009 0.00031 -3.01511 D69 1.15427 -0.00001 0.00022 0.00003 0.00025 1.15452 D70 -3.04106 -0.00001 0.00015 0.00012 0.00027 -3.04079 D71 -0.93450 0.00001 0.00041 0.00012 0.00054 -0.93396 Item Value Threshold Converged? Maximum Force 0.000467 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.007327 0.010000 YES RMS Displacement 0.001116 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 -DE/DX = 0.0 ! ! R2 R(1,11) 1.5515 -DE/DX = 0.0001 ! ! R3 R(1,15) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5236 -DE/DX = 0.0 ! ! R6 R(2,7) 1.446 -DE/DX = 0.0003 ! ! R7 R(2,17) 1.0909 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5928 -DE/DX = 0.0003 ! ! R9 R(3,18) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.2368 -DE/DX = -0.0002 ! ! R12 R(4,6) 1.265 -DE/DX = -0.0003 ! ! R13 R(7,8) 1.3701 -DE/DX = -0.0005 ! ! R14 R(8,9) 1.4963 -DE/DX = -0.0001 ! ! R15 R(8,10) 1.2198 -DE/DX = 0.0001 ! ! R16 R(9,20) 1.0974 -DE/DX = 0.0 ! ! R17 R(9,21) 1.0936 -DE/DX = 0.0 ! ! R18 R(9,22) 1.0913 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5008 -DE/DX = 0.0 ! ! R20 R(11,13) 1.5084 -DE/DX = -0.0001 ! ! R21 R(11,14) 1.5079 -DE/DX = -0.0001 ! ! R22 R(12,23) 1.0915 -DE/DX = 0.0 ! ! R23 R(12,24) 1.0912 -DE/DX = 0.0 ! ! R24 R(12,25) 1.0917 -DE/DX = 0.0 ! ! R25 R(13,26) 1.0916 -DE/DX = 0.0 ! ! R26 R(13,27) 1.0921 -DE/DX = 0.0 ! ! R27 R(13,28) 1.0914 -DE/DX = 0.0 ! ! R28 R(14,29) 1.0922 -DE/DX = 0.0 ! ! R29 R(14,30) 1.0908 -DE/DX = 0.0 ! ! R30 R(14,31) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,11) 117.7328 -DE/DX = 0.0001 ! ! A2 A(2,1,15) 108.7927 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.0669 -DE/DX = -0.0001 ! ! A4 A(11,1,15) 104.6266 -DE/DX = -0.0001 ! ! A5 A(11,1,16) 105.345 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.8348 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6446 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.337 -DE/DX = 0.0 ! ! A9 A(1,2,17) 112.1952 -DE/DX = 0.0 ! ! A10 A(3,2,7) 107.2635 -DE/DX = -0.0001 ! ! A11 A(3,2,17) 106.9935 -DE/DX = 0.0 ! ! A12 A(7,2,17) 108.1919 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.0603 -DE/DX = 0.0 ! ! A14 A(2,3,18) 110.2234 -DE/DX = 0.0 ! ! A15 A(2,3,19) 111.1977 -DE/DX = 0.0 ! ! A16 A(4,3,18) 108.0163 -DE/DX = 0.0 ! ! A17 A(4,3,19) 109.5751 -DE/DX = 0.0 ! ! A18 A(18,3,19) 107.684 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.3507 -DE/DX = 0.0 ! ! A20 A(3,4,6) 114.2451 -DE/DX = -0.0001 ! ! A21 A(5,4,6) 131.3993 -DE/DX = 0.0 ! ! A22 A(2,7,8) 115.3326 -DE/DX = 0.0004 ! ! A23 A(7,8,9) 112.4128 -DE/DX = -0.0001 ! ! A24 A(7,8,10) 121.7162 -DE/DX = 0.0002 ! ! A25 A(9,8,10) 125.7471 -DE/DX = -0.0001 ! ! A26 A(8,9,20) 104.8364 -DE/DX = -0.0001 ! ! A27 A(8,9,21) 111.2141 -DE/DX = 0.0 ! ! A28 A(8,9,22) 110.5287 -DE/DX = 0.0 ! ! A29 A(20,9,21) 108.3265 -DE/DX = 0.0 ! ! A30 A(20,9,22) 110.5512 -DE/DX = 0.0 ! ! A31 A(21,9,22) 111.1826 -DE/DX = 0.0 ! ! A32 A(1,11,12) 107.4598 -DE/DX = 0.0 ! ! A33 A(1,11,13) 110.6906 -DE/DX = 0.0 ! ! A34 A(1,11,14) 111.5491 -DE/DX = 0.0 ! ! A35 A(12,11,13) 109.4885 -DE/DX = 0.0 ! ! A36 A(12,11,14) 108.8167 -DE/DX = 0.0 ! ! A37 A(13,11,14) 108.7956 -DE/DX = 0.0 ! ! A38 A(11,12,23) 108.9251 -DE/DX = 0.0 ! ! A39 A(11,12,24) 109.1025 -DE/DX = 0.0 ! ! A40 A(11,12,25) 109.1475 -DE/DX = 0.0 ! ! A41 A(23,12,24) 109.8369 -DE/DX = 0.0 ! ! A42 A(23,12,25) 109.9292 -DE/DX = 0.0 ! ! A43 A(24,12,25) 109.8764 -DE/DX = 0.0 ! ! A44 A(11,13,26) 108.7047 -DE/DX = 0.0 ! ! A45 A(11,13,27) 108.1182 -DE/DX = 0.0 ! ! A46 A(11,13,28) 108.2994 -DE/DX = 0.0 ! ! A47 A(26,13,27) 110.0075 -DE/DX = 0.0 ! ! A48 A(26,13,28) 111.0907 -DE/DX = 0.0 ! ! A49 A(27,13,28) 110.5357 -DE/DX = 0.0 ! ! A50 A(11,14,29) 108.0519 -DE/DX = 0.0 ! ! A51 A(11,14,30) 108.7643 -DE/DX = 0.0 ! ! A52 A(11,14,31) 108.4631 -DE/DX = 0.0 ! ! A53 A(29,14,30) 110.2025 -DE/DX = 0.0 ! ! A54 A(29,14,31) 110.3881 -DE/DX = 0.0 ! ! A55 A(30,14,31) 110.8922 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -169.5131 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 71.3048 -DE/DX = 0.0001 ! ! D3 D(11,1,2,17) -49.4138 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -50.8109 -DE/DX = 0.0 ! ! D5 D(15,1,2,7) -169.993 -DE/DX = 0.0001 ! ! D6 D(15,1,2,17) 69.2884 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 68.9595 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) -50.2226 -DE/DX = 0.0 ! ! D9 D(16,1,2,17) -170.9412 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 170.3196 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 50.8058 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -70.4886 -DE/DX = 0.0 ! ! D13 D(15,1,11,12) 49.4324 -DE/DX = 0.0 ! ! D14 D(15,1,11,13) -70.0814 -DE/DX = 0.0 ! ! D15 D(15,1,11,14) 168.6243 -DE/DX = 0.0 ! ! D16 D(16,1,11,12) -65.2509 -DE/DX = 0.0 ! ! D17 D(16,1,11,13) 175.2352 -DE/DX = 0.0 ! ! D18 D(16,1,11,14) 53.9409 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 174.629 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) 55.5891 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) -63.7574 -DE/DX = 0.0 ! ! D22 D(7,2,3,4) -64.3826 -DE/DX = 0.0 ! ! D23 D(7,2,3,18) 176.5776 -DE/DX = 0.0 ! ! D24 D(7,2,3,19) 57.231 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 51.519 -DE/DX = 0.0 ! ! D26 D(17,2,3,18) -67.5208 -DE/DX = 0.0 ! ! D27 D(17,2,3,19) 173.1326 -DE/DX = 0.0 ! ! D28 D(1,2,7,8) -122.3486 -DE/DX = -0.0001 ! ! D29 D(3,2,7,8) 115.841 -DE/DX = 0.0 ! ! D30 D(17,2,7,8) 0.7359 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 170.7803 -DE/DX = 0.0 ! ! D32 D(2,3,4,6) -9.9302 -DE/DX = 0.0 ! ! D33 D(18,3,4,5) -68.8389 -DE/DX = 0.0 ! ! D34 D(18,3,4,6) 110.4507 -DE/DX = -0.0001 ! ! D35 D(19,3,4,5) 48.2052 -DE/DX = 0.0 ! ! D36 D(19,3,4,6) -132.5053 -DE/DX = 0.0 ! ! D37 D(2,7,8,9) -138.5959 -DE/DX = -0.0001 ! ! D38 D(2,7,8,10) 45.2312 -DE/DX = 0.0 ! ! D39 D(7,8,9,20) 81.2705 -DE/DX = 0.0 ! ! D40 D(7,8,9,21) -35.5849 -DE/DX = 0.0 ! ! D41 D(7,8,9,22) -159.5881 -DE/DX = 0.0 ! ! D42 D(10,8,9,20) -102.7411 -DE/DX = 0.0 ! ! D43 D(10,8,9,21) 140.4035 -DE/DX = 0.0 ! ! D44 D(10,8,9,22) 16.4004 -DE/DX = 0.0 ! ! D45 D(1,11,12,23) 58.6439 -DE/DX = 0.0 ! ! D46 D(1,11,12,24) -61.2494 -DE/DX = 0.0 ! ! D47 D(1,11,12,25) 178.6761 -DE/DX = 0.0 ! ! D48 D(13,11,12,23) 178.9225 -DE/DX = 0.0 ! ! D49 D(13,11,12,24) 59.0292 -DE/DX = 0.0 ! ! D50 D(13,11,12,25) -61.0453 -DE/DX = 0.0 ! ! D51 D(14,11,12,23) -62.2836 -DE/DX = 0.0 ! ! D52 D(14,11,12,24) 177.8231 -DE/DX = 0.0 ! ! D53 D(14,11,12,25) 57.7486 -DE/DX = 0.0 ! ! D54 D(1,11,13,26) 52.8846 -DE/DX = 0.0 ! ! D55 D(1,11,13,27) 172.2809 -DE/DX = 0.0 ! ! D56 D(1,11,13,28) -67.9201 -DE/DX = 0.0 ! ! D57 D(12,11,13,26) -65.4013 -DE/DX = 0.0 ! ! D58 D(12,11,13,27) 53.995 -DE/DX = 0.0 ! ! D59 D(12,11,13,28) 173.7939 -DE/DX = 0.0 ! ! D60 D(14,11,13,26) 175.7917 -DE/DX = 0.0 ! ! D61 D(14,11,13,27) -64.812 -DE/DX = 0.0 ! ! D62 D(14,11,13,28) 54.9869 -DE/DX = 0.0 ! ! D63 D(1,11,14,29) -171.4759 -DE/DX = 0.0 ! ! D64 D(1,11,14,30) -51.8502 -DE/DX = 0.0 ! ! D65 D(1,11,14,31) 68.8467 -DE/DX = 0.0 ! ! D66 D(12,11,14,29) -53.0931 -DE/DX = 0.0 ! ! D67 D(12,11,14,30) 66.5326 -DE/DX = 0.0 ! ! D68 D(12,11,14,31) -172.7704 -DE/DX = 0.0 ! ! D69 D(13,11,14,29) 66.1346 -DE/DX = 0.0 ! ! D70 D(13,11,14,30) -174.2397 -DE/DX = 0.0 ! ! D71 D(13,11,14,31) -53.5428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519642 0.000000 3 C 2.517637 1.523558 0.000000 4 C 3.919338 2.554061 1.592850 0.000000 5 O 4.890953 3.659796 2.385691 1.236827 0.000000 6 O 4.162514 2.658816 2.406706 1.264997 2.280193 7 O 2.434661 1.445993 2.391592 2.933269 3.994461 8 C 3.465162 2.379755 3.375311 3.392077 4.511508 9 C 4.773608 3.589297 4.168501 3.745957 4.617574 10 O 3.648965 2.791358 4.029018 4.110893 5.309190 11 N 1.551531 2.628865 3.946667 5.167870 6.253258 12 C 2.461089 3.872215 4.945269 6.339196 7.322445 13 C 2.517190 3.032285 4.376901 5.307390 6.469467 14 C 2.529789 3.229036 4.644295 5.696709 6.805927 15 H 1.093056 2.138758 2.673446 4.137249 4.991452 16 H 1.093553 2.167918 2.851873 4.324366 5.154847 17 H 2.179849 1.090863 2.117236 2.662802 3.861006 18 H 2.735485 2.164668 1.098737 2.197037 2.734574 19 H 2.813322 2.174754 1.095861 2.215343 2.624078 20 H 5.067089 3.685024 3.907510 3.094140 3.830572 21 H 4.923690 3.895813 4.354220 4.098699 4.823786 22 H 5.577974 4.462634 5.174177 4.691156 5.567562 23 H 2.655217 4.139382 5.059063 6.543162 7.433817 24 H 2.680289 4.061094 4.925367 6.339302 7.255340 25 H 3.421818 4.720716 5.916515 7.233567 8.273705 26 H 2.675174 3.186215 4.261970 5.210033 6.294554 27 H 3.451361 4.082818 5.458693 6.376367 7.550512 28 H 2.793935 2.745850 4.149249 4.795413 6.011743 29 H 3.458826 4.238341 5.681397 6.715821 7.850592 30 H 2.684469 3.483089 4.703707 5.851871 6.854787 31 H 2.817467 2.967428 4.434808 5.219370 6.373403 6 7 8 9 10 6 O 0.000000 7 O 2.799016 0.000000 8 C 2.719417 1.370050 0.000000 9 C 3.046940 2.383066 1.496253 0.000000 10 O 3.260809 2.263207 1.219807 2.420585 0.000000 11 N 5.111045 3.171939 3.785418 5.214342 3.540440 12 C 6.444925 4.522520 5.260893 6.657653 5.028414 13 C 4.984903 3.720126 3.899206 5.390638 3.240329 14 C 5.498939 3.067232 3.457640 4.713304 3.255775 15 H 4.522687 3.363006 4.358641 5.668543 4.460132 16 H 4.733171 2.634909 3.859395 4.984394 4.265889 17 H 2.367564 2.065380 2.381391 3.677345 2.388902 18 H 3.045859 3.354472 4.290561 5.191177 4.752162 19 H 3.186468 2.634555 3.825337 4.425290 4.664756 20 H 2.348574 2.758607 2.069769 1.097395 2.961102 21 H 3.700002 2.524365 2.149191 1.093625 3.218534 22 H 3.820523 3.292577 2.138882 1.091267 2.607589 23 H 6.794617 4.639767 5.555465 6.838406 5.532390 24 H 6.530097 4.999010 5.778956 7.210148 5.530879 25 H 7.207958 5.235946 5.784029 7.183392 5.377856 26 H 5.001484 4.212271 4.506455 5.987939 3.924095 27 H 5.984670 4.615203 4.662273 6.116020 3.854771 28 H 4.257589 3.205226 3.062192 4.520557 2.244426 29 H 6.436743 4.105233 4.307033 5.531149 3.885887 30 H 5.831935 3.153947 3.810841 4.879657 3.925789 31 H 4.834380 2.490300 2.527546 3.754481 2.269502 11 12 13 14 15 11 N 0.000000 12 C 1.500804 0.000000 13 C 1.508388 2.457262 0.000000 14 C 1.507946 2.446676 2.452516 0.000000 15 H 2.111521 2.527319 2.768543 3.415454 0.000000 16 H 2.121578 2.673443 3.421178 2.659514 1.778319 17 H 2.853694 4.171198 2.671746 3.553492 2.562743 18 H 4.153248 4.929185 4.463806 5.140543 2.429378 19 H 4.319724 5.173983 5.052132 4.857517 3.049787 20 H 5.727353 7.173385 5.810683 5.471643 5.823301 21 H 5.451400 6.797808 5.901892 4.814182 5.875150 22 H 5.783146 7.241419 5.798539 5.132495 6.492233 23 H 2.122830 1.091508 3.403569 2.685835 2.808331 24 H 2.124862 1.091207 2.674160 3.396711 2.277365 25 H 2.125794 1.091689 2.691695 2.651430 3.554632 26 H 2.126706 2.723690 1.091594 3.398035 2.489313 27 H 2.119578 2.620877 1.092145 2.702032 3.686947 28 H 2.121328 3.394240 1.091354 2.622065 3.252642 29 H 2.118411 2.599198 2.712497 1.092245 4.198960 30 H 2.126458 2.721270 3.396824 1.090752 3.610991 31 H 2.119831 3.383106 2.611414 1.087001 3.798806 16 17 18 19 20 16 H 0.000000 17 H 3.082525 0.000000 18 H 3.188419 2.503386 0.000000 19 H 2.712315 3.043051 1.771904 0.000000 20 H 5.348926 3.684922 4.886807 4.232432 0.000000 21 H 4.891138 4.260137 5.439865 4.336543 1.776236 22 H 5.843651 4.390008 6.156993 5.495154 1.798868 23 H 2.403333 4.681791 5.106598 5.052581 7.382907 24 H 3.059711 4.258233 4.667662 5.235415 7.591354 25 H 3.654653 4.890301 5.934081 6.189518 7.790746 26 H 3.681663 2.719541 4.084174 5.027302 6.237697 27 H 4.223135 3.724487 5.539564 6.094729 6.637001 28 H 3.718639 2.161650 4.415612 4.910145 4.925740 29 H 3.616144 4.419678 6.108009 5.931080 6.349985 30 H 2.351565 4.086210 5.262803 4.664854 5.658211 31 H 3.091368 3.150442 5.079809 4.743435 4.561577 21 22 23 24 25 21 H 0.000000 22 H 1.802596 0.000000 23 H 6.804670 7.491539 0.000000 24 H 7.420871 7.847747 1.786192 0.000000 25 H 7.360240 7.636092 1.787596 1.786772 0.000000 26 H 6.538167 6.477380 3.701534 2.481977 3.105225 27 H 6.624839 6.385711 3.633462 2.929342 2.388898 28 H 5.157685 4.846453 4.218681 3.691750 3.650163 29 H 5.670188 5.793050 2.942751 3.601846 2.330799 30 H 4.735019 5.399268 2.501816 3.713691 3.064700 31 H 3.968764 4.087044 3.698393 4.212966 3.611134 26 27 28 29 30 26 H 0.000000 27 H 1.788896 0.000000 28 H 1.800002 1.794452 0.000000 29 H 3.710985 2.502181 3.014984 0.000000 30 H 4.221012 3.708892 3.600795 1.790416 0.000000 31 H 3.602251 2.980357 2.308394 1.789359 1.793583 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195360 -1.138590 -0.433515 2 6 0 -0.177853 -0.615308 -0.046512 3 6 0 -1.268679 -1.642920 -0.320999 4 6 0 -2.668312 -1.112862 0.224194 5 8 0 -3.640152 -1.799424 -0.113297 6 8 0 -2.587140 -0.071555 0.937852 7 8 0 -0.499550 0.567353 -0.813792 8 6 0 -0.777630 1.687442 -0.075476 9 6 0 -1.934306 2.460795 -0.625751 10 8 0 -0.085307 2.018767 0.872597 11 7 0 2.433239 -0.315613 0.011022 12 6 0 3.651234 -1.145037 -0.273508 13 6 0 2.367099 -0.008257 1.486282 14 6 0 2.538988 0.981218 -0.751177 15 1 0 1.339044 -2.121471 0.022636 16 1 0 1.287297 -1.236217 -1.518814 17 1 0 -0.238536 -0.361102 1.012582 18 1 0 -1.039298 -2.586730 0.192643 19 1 0 -1.349715 -1.858190 -1.392447 20 1 0 -2.824445 1.940809 -0.249530 21 1 0 -1.950836 2.424083 -1.718634 22 1 0 -1.911739 3.490848 -0.266106 23 1 0 3.679726 -1.378092 -1.339465 24 1 0 3.598074 -2.068084 0.306052 25 1 0 4.542422 -0.580832 0.007988 26 1 0 2.215085 -0.941458 2.031815 27 1 0 3.315086 0.446834 1.781229 28 1 0 1.540906 0.684491 1.655275 29 1 0 3.500401 1.439137 -0.508291 30 1 0 2.483288 0.766112 -1.819056 31 1 0 1.722350 1.629135 -0.443155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0515246 0.4604394 0.3689788 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17618 -19.13521 -19.01295 -19.00362 -14.51712 Alpha occ. eigenvalues -- -10.31513 -10.30337 -10.28410 -10.28241 -10.28214 Alpha occ. eigenvalues -- -10.25275 -10.19911 -10.17010 -10.15135 -1.09114 Alpha occ. eigenvalues -- -1.06455 -1.00793 -0.94080 -0.85906 -0.82381 Alpha occ. eigenvalues -- -0.80700 -0.79685 -0.74841 -0.71895 -0.67443 Alpha occ. eigenvalues -- -0.62226 -0.58129 -0.57594 -0.56786 -0.55468 Alpha occ. eigenvalues -- -0.50465 -0.49477 -0.48705 -0.47724 -0.46607 Alpha occ. eigenvalues -- -0.45678 -0.45251 -0.45136 -0.45101 -0.44337 Alpha occ. eigenvalues -- -0.43343 -0.40804 -0.40221 -0.38346 -0.37410 Alpha occ. eigenvalues -- -0.35642 -0.34643 -0.33318 -0.31187 -0.29164 Alpha occ. eigenvalues -- -0.28677 -0.26963 -0.16644 -0.16095 -0.14847 Alpha virt. eigenvalues -- -0.00503 0.01277 0.04108 0.04793 0.04950 Alpha virt. eigenvalues -- 0.06712 0.08800 0.09152 0.09733 0.10726 Alpha virt. eigenvalues -- 0.11177 0.11496 0.12091 0.12894 0.13421 Alpha virt. eigenvalues -- 0.14962 0.15882 0.16927 0.17251 0.17534 Alpha virt. eigenvalues -- 0.19241 0.19604 0.22384 0.22833 0.23561 Alpha virt. eigenvalues -- 0.23930 0.27080 0.31985 0.33104 0.37400 Alpha virt. eigenvalues -- 0.40681 0.41401 0.42423 0.44069 0.44939 Alpha virt. eigenvalues -- 0.46233 0.50261 0.50593 0.54159 0.55834 Alpha virt. eigenvalues -- 0.56770 0.57536 0.59204 0.61250 0.62028 Alpha virt. eigenvalues -- 0.64117 0.65491 0.66359 0.67799 0.69081 Alpha virt. eigenvalues -- 0.69389 0.70142 0.71076 0.72922 0.75949 Alpha virt. eigenvalues -- 0.76303 0.77301 0.77908 0.78660 0.79711 Alpha virt. eigenvalues -- 0.81116 0.82451 0.83101 0.84065 0.84550 Alpha virt. eigenvalues -- 0.85153 0.85653 0.86409 0.87854 0.88763 Alpha virt. eigenvalues -- 0.89482 0.90143 0.90953 0.92474 0.93069 Alpha virt. eigenvalues -- 0.93818 0.94463 0.97148 0.97701 0.98897 Alpha virt. eigenvalues -- 1.02070 1.03829 1.04871 1.06609 1.08979 Alpha virt. eigenvalues -- 1.09438 1.10774 1.14514 1.17277 1.18804 Alpha virt. eigenvalues -- 1.20865 1.21632 1.26700 1.30171 1.32413 Alpha virt. eigenvalues -- 1.33340 1.38786 1.39206 1.42769 1.44128 Alpha virt. eigenvalues -- 1.45521 1.48322 1.51500 1.55282 1.57625 Alpha virt. eigenvalues -- 1.59076 1.61452 1.64767 1.67371 1.68276 Alpha virt. eigenvalues -- 1.71969 1.72994 1.74252 1.75688 1.77352 Alpha virt. eigenvalues -- 1.78703 1.80013 1.80511 1.82316 1.83259 Alpha virt. eigenvalues -- 1.84585 1.86089 1.87107 1.89790 1.91963 Alpha virt. eigenvalues -- 1.93373 1.95531 1.98019 1.99383 1.99889 Alpha virt. eigenvalues -- 2.01970 2.03310 2.03893 2.04949 2.06683 Alpha virt. eigenvalues -- 2.07961 2.08509 2.10734 2.12657 2.14995 Alpha virt. eigenvalues -- 2.15972 2.16223 2.16765 2.17494 2.18633 Alpha virt. eigenvalues -- 2.20868 2.21569 2.22467 2.24444 2.27693 Alpha virt. eigenvalues -- 2.31138 2.32173 2.41473 2.43528 2.46435 Alpha virt. eigenvalues -- 2.47703 2.53450 2.54801 2.56851 2.61486 Alpha virt. eigenvalues -- 2.62650 2.64356 2.66119 2.71464 2.76535 Alpha virt. eigenvalues -- 2.79299 2.83745 2.84135 2.94801 3.00492 Alpha virt. eigenvalues -- 3.02661 3.04744 3.06527 3.11249 3.23582 Alpha virt. eigenvalues -- 3.97865 4.01109 4.04758 4.14708 4.19021 Alpha virt. eigenvalues -- 4.21465 4.23129 4.26947 4.31679 4.37885 Alpha virt. eigenvalues -- 4.46615 4.52212 4.55490 4.65714 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.173403 2 C 0.104808 3 C -0.385449 4 C 0.588210 5 O -0.576640 6 O -0.613062 7 O -0.484121 8 C 0.654455 9 C -0.531695 10 O -0.500470 11 N -0.362559 12 C -0.315135 13 C -0.356538 14 C -0.333954 15 H 0.181670 16 H 0.187750 17 H 0.190104 18 H 0.126375 19 H 0.139388 20 H 0.256236 21 H 0.161136 22 H 0.160262 23 H 0.202931 24 H 0.203609 25 H 0.195578 26 H 0.195983 27 H 0.182874 28 H 0.274482 29 H 0.180121 30 H 0.195089 31 H 0.251963 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.196017 2 C 0.294912 3 C -0.119686 4 C 0.588210 5 O -0.576640 6 O -0.613062 7 O -0.484121 8 C 0.654455 9 C 0.045940 10 O -0.500470 11 N -0.362559 12 C 0.286982 13 C 0.296802 14 C 0.293219 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3156.2253 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.4347 Y= 0.7289 Z= -2.3437 Tot= 18.5974 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H17N1O4\MILO\26-Sep-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\acetylcarnitine_697490\\0,1\C,1.591 2077794,0.5852903562,-0.1967308051\C,0.0722275475,0.6165247706,-0.1645 597684\C,-0.4603077455,2.0439025622,-0.1494979413\C,-2.0495674689,2.03 52727775,-0.2560330559\O,-2.5790617843,3.1376483505,-0.0712492864\O,-2 .5457725067,0.9040854275,-0.5288197303\O,-0.4187170013,-0.0372630879,1 .0280970986\C,-1.2702786657,-1.0885395772,0.8119980109\C,-2.4220868243 ,-1.0953308957,1.7670196368\O,-1.0354063289,-1.9419869106,-0.027282912 1\N,2.2797914989,-0.7789566387,-0.4649330515\C,3.7399848218,-0.5108265 533,-0.6848321538\C,1.6987390094,-1.4372210163,-1.6914319614\C,2.12839 16806,-1.7156778973,0.7070452336\H,1.9397119702,1.2339169392,-1.004567 7042\H,2.011786671,0.9409631579,0.747974218\H,-0.3685727676,0.12090517 67,-1.030607419\H,-0.0652758715,2.6057394318,-1.0071175979\H,-0.156286 9377,2.5706589892,0.7620993506\H,-3.1375696791,-0.3755977258,1.3494743 212\H,-2.1177375514,-0.7429984158,2.7565893523\H,-2.8674461786,-2.0900 441502,1.8223741431\H,4.1464944895,-0.017505513,0.199913087\H,3.857097 6546,0.1357632468,-1.5560025529\H,4.2565277571,-1.4577147031,-0.853266 873\H,1.7407724285,-0.7296753376,-2.5216069831\H,2.3008345515,-2.31898 23814,-1.9211221594\H,0.6689003039,-1.7236002406,-1.471268217\H,2.7560 470307,-2.5906832992,0.5242546535\H,2.4539612088,-1.2009778639,1.61193 5964\H,1.0840145911,-2.0077082366,0.7816512463\\Version=IA64L-G03RevC. 02\State=1-A\HF=-708.7822382\RMSD=5.861e-09\RMSF=1.319e-04\Dipole=6.62 81609,-3.0984154,-0.0487889\PG=C01 [X(C9H17N1O4)]\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 16 minutes 20.1 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 14:07:27 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8687.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11015. 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 26-Sep-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 ------------------------------------------------- ---------------------- acetylcarnitine_697490 ---------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.5912077794,0.5852903562,-0.1967308051 C,0,0.0722275475,0.6165247706,-0.1645597684 C,0,-0.4603077455,2.0439025622,-0.1494979413 C,0,-2.0495674689,2.0352727775,-0.2560330559 O,0,-2.5790617843,3.1376483505,-0.0712492864 O,0,-2.5457725067,0.9040854275,-0.5288197303 O,0,-0.4187170013,-0.0372630879,1.0280970986 C,0,-1.2702786657,-1.0885395772,0.8119980109 C,0,-2.4220868243,-1.0953308957,1.7670196368 O,0,-1.0354063289,-1.9419869106,-0.0272829121 N,0,2.2797914989,-0.7789566387,-0.4649330515 C,0,3.7399848218,-0.5108265533,-0.6848321538 C,0,1.6987390094,-1.4372210163,-1.6914319614 C,0,2.1283916806,-1.7156778973,0.7070452336 H,0,1.9397119702,1.2339169392,-1.0045677042 H,0,2.011786671,0.9409631579,0.747974218 H,0,-0.3685727676,0.1209051767,-1.030607419 H,0,-0.0652758715,2.6057394318,-1.0071175979 H,0,-0.1562869377,2.5706589892,0.7620993506 H,0,-3.1375696791,-0.3755977258,1.3494743212 H,0,-2.1177375514,-0.7429984158,2.7565893523 H,0,-2.8674461786,-2.0900441502,1.8223741431 H,0,4.1464944895,-0.017505513,0.199913087 H,0,3.8570976546,0.1357632468,-1.5560025529 H,0,4.2565277571,-1.4577147031,-0.853266873 H,0,1.7407724285,-0.7296753376,-2.5216069831 H,0,2.3008345515,-2.3189823814,-1.9211221594 H,0,0.6689003039,-1.7236002406,-1.471268217 H,0,2.7560470307,-2.5906832992,0.5242546535 H,0,2.4539612088,-1.2009778639,1.611935964 H,0,1.0840145911,-2.0077082366,0.7816512463 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519642 0.000000 3 C 2.517637 1.523558 0.000000 4 C 3.919338 2.554061 1.592850 0.000000 5 O 4.890953 3.659796 2.385691 1.236827 0.000000 6 O 4.162514 2.658816 2.406706 1.264997 2.280193 7 O 2.434661 1.445993 2.391592 2.933269 3.994461 8 C 3.465162 2.379755 3.375311 3.392077 4.511508 9 C 4.773608 3.589297 4.168501 3.745957 4.617574 10 O 3.648965 2.791358 4.029018 4.110893 5.309190 11 N 1.551531 2.628865 3.946667 5.167870 6.253258 12 C 2.461089 3.872215 4.945269 6.339196 7.322445 13 C 2.517190 3.032285 4.376901 5.307390 6.469467 14 C 2.529789 3.229036 4.644295 5.696709 6.805927 15 H 1.093056 2.138758 2.673446 4.137249 4.991452 16 H 1.093553 2.167918 2.851873 4.324366 5.154847 17 H 2.179849 1.090863 2.117236 2.662802 3.861006 18 H 2.735485 2.164668 1.098737 2.197037 2.734574 19 H 2.813322 2.174754 1.095861 2.215343 2.624078 20 H 5.067089 3.685024 3.907510 3.094140 3.830572 21 H 4.923690 3.895813 4.354220 4.098699 4.823786 22 H 5.577974 4.462634 5.174177 4.691156 5.567562 23 H 2.655217 4.139382 5.059063 6.543162 7.433817 24 H 2.680289 4.061094 4.925367 6.339302 7.255340 25 H 3.421818 4.720716 5.916515 7.233567 8.273705 26 H 2.675174 3.186215 4.261970 5.210033 6.294554 27 H 3.451361 4.082818 5.458693 6.376367 7.550512 28 H 2.793935 2.745850 4.149249 4.795413 6.011743 29 H 3.458826 4.238341 5.681397 6.715821 7.850592 30 H 2.684469 3.483089 4.703707 5.851871 6.854787 31 H 2.817467 2.967428 4.434808 5.219370 6.373403 6 7 8 9 10 6 O 0.000000 7 O 2.799016 0.000000 8 C 2.719417 1.370050 0.000000 9 C 3.046940 2.383066 1.496253 0.000000 10 O 3.260809 2.263207 1.219807 2.420585 0.000000 11 N 5.111045 3.171939 3.785418 5.214342 3.540440 12 C 6.444925 4.522520 5.260893 6.657653 5.028414 13 C 4.984903 3.720126 3.899206 5.390638 3.240329 14 C 5.498939 3.067232 3.457640 4.713304 3.255775 15 H 4.522687 3.363006 4.358641 5.668543 4.460132 16 H 4.733171 2.634909 3.859395 4.984394 4.265889 17 H 2.367564 2.065380 2.381391 3.677345 2.388902 18 H 3.045859 3.354472 4.290561 5.191177 4.752162 19 H 3.186468 2.634555 3.825337 4.425290 4.664756 20 H 2.348574 2.758607 2.069769 1.097395 2.961102 21 H 3.700002 2.524365 2.149191 1.093625 3.218534 22 H 3.820523 3.292577 2.138882 1.091267 2.607589 23 H 6.794617 4.639767 5.555465 6.838406 5.532390 24 H 6.530097 4.999010 5.778956 7.210148 5.530879 25 H 7.207958 5.235946 5.784029 7.183392 5.377856 26 H 5.001484 4.212271 4.506455 5.987939 3.924095 27 H 5.984670 4.615203 4.662273 6.116020 3.854771 28 H 4.257589 3.205226 3.062192 4.520557 2.244426 29 H 6.436743 4.105233 4.307033 5.531149 3.885887 30 H 5.831935 3.153947 3.810841 4.879657 3.925789 31 H 4.834380 2.490300 2.527546 3.754481 2.269502 11 12 13 14 15 11 N 0.000000 12 C 1.500804 0.000000 13 C 1.508388 2.457262 0.000000 14 C 1.507946 2.446676 2.452516 0.000000 15 H 2.111521 2.527319 2.768543 3.415454 0.000000 16 H 2.121578 2.673443 3.421178 2.659514 1.778319 17 H 2.853694 4.171198 2.671746 3.553492 2.562743 18 H 4.153248 4.929185 4.463806 5.140543 2.429378 19 H 4.319724 5.173983 5.052132 4.857517 3.049787 20 H 5.727353 7.173385 5.810683 5.471643 5.823301 21 H 5.451400 6.797808 5.901892 4.814182 5.875150 22 H 5.783146 7.241419 5.798539 5.132495 6.492233 23 H 2.122830 1.091508 3.403569 2.685835 2.808331 24 H 2.124862 1.091207 2.674160 3.396711 2.277365 25 H 2.125794 1.091689 2.691695 2.651430 3.554632 26 H 2.126706 2.723690 1.091594 3.398035 2.489313 27 H 2.119578 2.620877 1.092145 2.702032 3.686947 28 H 2.121328 3.394240 1.091354 2.622065 3.252642 29 H 2.118411 2.599198 2.712497 1.092245 4.198960 30 H 2.126458 2.721270 3.396824 1.090752 3.610991 31 H 2.119831 3.383106 2.611414 1.087001 3.798806 16 17 18 19 20 16 H 0.000000 17 H 3.082525 0.000000 18 H 3.188419 2.503386 0.000000 19 H 2.712315 3.043051 1.771904 0.000000 20 H 5.348926 3.684922 4.886807 4.232432 0.000000 21 H 4.891138 4.260137 5.439865 4.336543 1.776236 22 H 5.843651 4.390008 6.156993 5.495154 1.798868 23 H 2.403333 4.681791 5.106598 5.052581 7.382907 24 H 3.059711 4.258233 4.667662 5.235415 7.591354 25 H 3.654653 4.890301 5.934081 6.189518 7.790746 26 H 3.681663 2.719541 4.084174 5.027302 6.237697 27 H 4.223135 3.724487 5.539564 6.094729 6.637001 28 H 3.718639 2.161650 4.415612 4.910145 4.925740 29 H 3.616144 4.419678 6.108009 5.931080 6.349985 30 H 2.351565 4.086210 5.262803 4.664854 5.658211 31 H 3.091368 3.150442 5.079809 4.743435 4.561577 21 22 23 24 25 21 H 0.000000 22 H 1.802596 0.000000 23 H 6.804670 7.491539 0.000000 24 H 7.420871 7.847747 1.786192 0.000000 25 H 7.360240 7.636092 1.787596 1.786772 0.000000 26 H 6.538167 6.477380 3.701534 2.481977 3.105225 27 H 6.624839 6.385711 3.633462 2.929342 2.388898 28 H 5.157685 4.846453 4.218681 3.691750 3.650163 29 H 5.670188 5.793050 2.942751 3.601846 2.330799 30 H 4.735019 5.399268 2.501816 3.713691 3.064700 31 H 3.968764 4.087044 3.698393 4.212966 3.611134 26 27 28 29 30 26 H 0.000000 27 H 1.788896 0.000000 28 H 1.800002 1.794452 0.000000 29 H 3.710985 2.502181 3.014984 0.000000 30 H 4.221012 3.708892 3.600795 1.790416 0.000000 31 H 3.602251 2.980357 2.308394 1.789359 1.793583 31 31 H 0.000000 Framework group C1[X(C9H17NO4)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195360 -1.138590 -0.433515 2 6 0 -0.177853 -0.615308 -0.046512 3 6 0 -1.268679 -1.642920 -0.320999 4 6 0 -2.668312 -1.112862 0.224194 5 8 0 -3.640152 -1.799424 -0.113297 6 8 0 -2.587140 -0.071555 0.937852 7 8 0 -0.499550 0.567353 -0.813792 8 6 0 -0.777630 1.687442 -0.075476 9 6 0 -1.934306 2.460795 -0.625751 10 8 0 -0.085307 2.018767 0.872597 11 7 0 2.433239 -0.315613 0.011022 12 6 0 3.651234 -1.145037 -0.273508 13 6 0 2.367099 -0.008257 1.486282 14 6 0 2.538988 0.981218 -0.751177 15 1 0 1.339044 -2.121471 0.022636 16 1 0 1.287297 -1.236217 -1.518814 17 1 0 -0.238536 -0.361102 1.012582 18 1 0 -1.039298 -2.586730 0.192643 19 1 0 -1.349715 -1.858190 -1.392447 20 1 0 -2.824445 1.940809 -0.249530 21 1 0 -1.950836 2.424083 -1.718634 22 1 0 -1.911739 3.490848 -0.266106 23 1 0 3.679726 -1.378092 -1.339465 24 1 0 3.598074 -2.068084 0.306052 25 1 0 4.542422 -0.580832 0.007988 26 1 0 2.215085 -0.941458 2.031815 27 1 0 3.315086 0.446834 1.781229 28 1 0 1.540906 0.684491 1.655275 29 1 0 3.500401 1.439137 -0.508291 30 1 0 2.483288 0.766112 -1.819056 31 1 0 1.722350 1.629135 -0.443155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0515246 0.4604394 0.3689788 211 basis functions, 312 primitive gaussians, 211 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1013.0129256005 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) SCF Done: E(RPBE+HF-PBE) = -704.172469748 A.U. after 12 cycles Convg = 0.8378D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 211 NOA= 55 NOB= 55 NVA= 156 NVB= 156 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= 1 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 C Isotropic = 137.8660 Anisotropy = 63.3315 XX= 165.0758 YX= 24.2223 ZX= 13.1088 XY= 18.9277 YY= 133.6136 ZY= 21.0845 XZ= 5.1544 YZ= 13.3969 ZZ= 114.9086 Eigenvalues: 104.4308 129.0802 180.0870 2 C Isotropic = 137.5181 Anisotropy = 44.3705 XX= 135.9596 YX= -1.6682 ZX= 5.0222 XY= -2.2803 YY= 157.5457 ZY= -26.1180 XZ= 5.8501 YZ= -15.3372 ZZ= 119.0490 Eigenvalues: 109.3429 136.1130 167.0984 3 C Isotropic = 172.0626 Anisotropy = 40.2423 XX= 194.1461 YX= 14.7615 ZX= 3.1108 XY= 7.9758 YY= 169.6107 ZY= 3.4558 XZ= 3.0501 YZ= 0.8293 ZZ= 152.4309 Eigenvalues: 152.0865 165.2104 198.8908 4 C Isotropic = 62.4999 Anisotropy = 87.6301 XX= 17.9236 YX= 51.2693 ZX= 44.7328 XY= 49.7590 YY= 88.8846 ZY= -11.1539 XZ= 45.1669 YZ= -8.4702 ZZ= 80.6914 Eigenvalues: -26.8420 93.4216 120.9199 5 O Isotropic = -1.0543 Anisotropy = 410.2565 XX= -70.7788 YX= -98.3046 ZX= -14.2066 XY= 27.7478 YY= -52.8872 ZY= -232.9593 XZ= 39.6124 YZ= -205.9349 ZZ= 120.5031 Eigenvalues: -205.7893 -69.8236 272.4500 6 O Isotropic = 32.6802 Anisotropy = 346.3147 XX= -83.5444 YX= -19.3524 ZX= 43.1680 XY= -121.3536 YY= 18.5286 ZY= -154.6213 XZ= -50.0598 YZ= -151.3041 ZZ= 163.0564 Eigenvalues: -143.8664 -21.6497 263.5567 7 O Isotropic = 167.6652 Anisotropy = 102.7651 XX= 145.3278 YX= 86.9900 ZX= -90.6095 XY= -19.4695 YY= 208.5765 ZY= 5.6086 XZ= -74.4239 YZ= 82.7501 ZZ= 149.0914 Eigenvalues: 46.0077 220.8127 236.1752 8 C Isotropic = 41.3240 Anisotropy = 93.6741 XX= 61.8145 YX= 45.1866 ZX= -12.1358 XY= 58.4520 YY= -11.5591 ZY= -25.9676 XZ= 6.7337 YZ= -45.6950 ZZ= 73.7167 Eigenvalues: -46.3307 66.5294 103.7735 9 C Isotropic = 181.1271 Anisotropy = 45.5604 XX= 188.3611 YX= -22.3491 ZX= 9.3274 XY= -16.7810 YY= 187.2521 ZY= -6.5346 XZ= 9.3686 YZ= -12.7517 ZZ= 167.7683 Eigenvalues: 163.6159 168.2648 211.5007 10 O Isotropic = -47.5117 Anisotropy = 516.6753 XX= 22.1748 YX= 128.3681 ZX= -192.0350 XY= 110.2409 YY= -111.3220 ZY= -208.8868 XZ= -195.1681 YZ= -175.2576 ZZ= -53.3878 Eigenvalues: -283.7963 -155.6772 296.9386 11 N Isotropic = 225.8723 Anisotropy = 13.2092 XX= 233.4251 YX= 0.3732 ZX= 1.3623 XY= 6.1599 YY= 220.8722 ZY= 0.7918 XZ= 2.2967 YZ= 3.2333 ZZ= 223.3195 Eigenvalues: 219.4227 223.5157 234.6784 12 C Isotropic = 153.8553 Anisotropy = 77.1683 XX= 181.6316 YX= -32.1517 ZX= -10.6013 XY= -32.3930 YY= 153.8462 ZY= 8.0184 XZ= -11.7829 YZ= 8.4024 ZZ= 126.0881 Eigenvalues: 123.6085 132.6566 205.3009 13 C Isotropic = 159.2350 Anisotropy = 65.5293 XX= 135.7547 YX= -0.6558 ZX= 1.1093 XY= -0.9187 YY= 140.8426 ZY= 10.7055 XZ= -4.7254 YZ= 10.1856 ZZ= 201.1075 Eigenvalues: 135.6346 139.1491 202.9212 14 C Isotropic = 157.7881 Anisotropy = 68.8193 XX= 133.6462 YX= 5.7711 ZX= -4.0040 XY= 5.5166 YY= 184.0523 ZY= -30.1800 XZ= -1.1765 YZ= -29.9963 ZZ= 155.6659 Eigenvalues: 132.9175 136.7792 203.6677 15 H Isotropic = 29.0646 Anisotropy = 7.4026 XX= 31.7375 YX= 2.4348 ZX= 0.6890 XY= 1.0502 YY= 32.6526 ZY= -1.0103 XZ= 1.6372 YZ= -0.3252 ZZ= 22.8038 Eigenvalues: 22.5751 30.6191 33.9997 16 H Isotropic = 28.6367 Anisotropy = 6.7220 XX= 30.2249 YX= 1.1672 ZX= 1.2349 XY= 1.7428 YY= 26.2379 ZY= 4.9390 XZ= 0.6812 YZ= 3.1791 ZZ= 29.4473 Eigenvalues: 23.4102 29.3819 33.1181 17 H Isotropic = 26.6289 Anisotropy = 3.8618 XX= 29.1652 YX= 0.7698 ZX= 0.2066 XY= -0.5365 YY= 23.8732 ZY= -1.4057 XZ= 0.3917 YZ= -0.9778 ZZ= 26.8482 Eigenvalues: 23.4470 27.2362 29.2034 18 H Isotropic = 30.4175 Anisotropy = 8.0329 XX= 30.5482 YX= 1.1142 ZX= -0.0542 XY= 1.9824 YY= 34.6439 ZY= -2.8122 XZ= 0.2757 YZ= -2.3548 ZZ= 26.0604 Eigenvalues: 25.2890 30.1907 35.7728 19 H Isotropic = 29.9005 Anisotropy = 7.0399 XX= 29.8393 YX= 1.4359 ZX= 1.5920 XY= 3.4127 YY= 28.4475 ZY= 3.4535 XZ= 1.3730 YZ= 2.3393 ZZ= 31.4148 Eigenvalues: 26.0882 29.0196 34.5938 20 H Isotropic = 27.5723 Anisotropy = 8.1372 XX= 31.8628 YX= 1.3417 ZX= -1.8262 XY= 1.2153 YY= 28.2855 ZY= -2.6563 XZ= -1.7033 YZ= -3.3911 ZZ= 22.5686 Eigenvalues: 21.1454 28.5744 32.9971 21 H Isotropic = 29.7765 Anisotropy = 8.3059 XX= 27.3041 YX= -2.2357 ZX= 2.5432 XY= -2.5866 YY= 28.5210 ZY= -2.2602 XZ= 2.1843 YZ= -1.5109 ZZ= 33.5045 Eigenvalues: 25.3484 28.6673 35.3138 22 H Isotropic = 30.0679 Anisotropy = 10.6286 XX= 27.5377 YX= -3.5939 ZX= 0.2062 XY= -2.2643 YY= 36.1554 ZY= 2.5072 XZ= 1.1665 YZ= 0.0310 ZZ= 26.5107 Eigenvalues: 25.4946 27.5556 37.1537 23 H Isotropic = 29.0177 Anisotropy = 10.6960 XX= 29.5028 YX= -3.3999 ZX= -4.6932 XY= -2.7624 YY= 27.2957 ZY= 4.0708 XZ= -2.9218 YZ= 2.8983 ZZ= 30.2546 Eigenvalues: 24.8500 26.0547 36.1484 24 H Isotropic = 29.1596 Anisotropy = 10.6724 XX= 29.0847 YX= -5.4213 ZX= 1.1606 XY= -3.7016 YY= 32.8972 ZY= -2.4639 XZ= 0.2729 YZ= -1.1771 ZZ= 25.4970 Eigenvalues: 25.0000 26.2043 36.2746 25 H Isotropic = 29.3303 Anisotropy = 11.0178 XX= 36.6412 YX= 0.5002 ZX= 0.8549 XY= -1.5339 YY= 26.0572 ZY= 0.4401 XZ= -0.1741 YZ= 0.3194 ZZ= 25.2924 Eigenvalues: 25.1129 26.2024 36.6754 26 H Isotropic = 29.3599 Anisotropy = 10.2609 XX= 26.1602 YX= 0.3997 ZX= 0.4486 XY= 0.3138 YY= 27.2840 ZY= -2.9623 XZ= -0.0578 YZ= -4.5084 ZZ= 34.6354 Eigenvalues: 25.4789 26.4003 36.2004 27 H Isotropic = 29.5000 Anisotropy = 10.3767 XX= 29.4008 YX= 1.9403 ZX= 3.2012 XY= 2.2653 YY= 26.7651 ZY= 2.7595 XZ= 4.4653 YZ= 3.4173 ZZ= 32.3340 Eigenvalues: 25.3187 26.7634 36.4178 28 H Isotropic = 26.0088 Anisotropy = 9.6263 XX= 27.4818 YX= -4.4730 ZX= 0.2347 XY= -4.9753 YY= 24.2693 ZY= 3.5422 XZ= -1.6955 YZ= 4.4466 ZZ= 26.2752 Eigenvalues: 19.5517 26.0483 32.4263 29 H Isotropic = 29.6442 Anisotropy = 10.4353 XX= 30.4894 YX= 3.7378 ZX= -0.2934 XY= 5.5732 YY= 32.4073 ZY= -1.5203 XZ= -1.3264 YZ= -2.4499 ZZ= 26.0359 Eigenvalues: 25.3554 26.9761 36.6011 30 H Isotropic = 29.3971 Anisotropy = 9.7648 XX= 26.9492 YX= 0.5256 ZX= -1.6348 XY= 0.8770 YY= 27.2835 ZY= -4.9188 XZ= -0.6648 YZ= -2.7576 ZZ= 33.9585 Eigenvalues: 25.5140 26.7702 35.9069 31 H Isotropic = 27.3247 Anisotropy = 9.6185 XX= 30.7914 YX= -3.2631 ZX= -2.1656 XY= -3.6317 YY= 29.6640 ZY= -0.8854 XZ= -1.6582 YZ= -2.2909 ZZ= 21.5187 Eigenvalues: 20.5375 27.6995 33.7370 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14818 -19.10913 -18.97273 -18.96194 -14.51462 Alpha occ. eigenvalues -- -10.30586 -10.29500 -10.27527 -10.27387 -10.27278 Alpha occ. eigenvalues -- -10.24345 -10.18158 -10.15764 -10.13827 -1.13440 Alpha occ. eigenvalues -- -1.10319 -1.04900 -0.97892 -0.89460 -0.85111 Alpha occ. eigenvalues -- -0.82979 -0.81919 -0.77247 -0.74312 -0.69244 Alpha occ. eigenvalues -- -0.64227 -0.59733 -0.59386 -0.58464 -0.56855 Alpha occ. eigenvalues -- -0.51440 -0.50326 -0.50012 -0.49156 -0.47553 Alpha occ. eigenvalues -- -0.46407 -0.46328 -0.45970 -0.45894 -0.45029 Alpha occ. eigenvalues -- -0.44472 -0.42143 -0.41104 -0.39036 -0.38336 Alpha occ. eigenvalues -- -0.36322 -0.35090 -0.33730 -0.30893 -0.30192 Alpha occ. eigenvalues -- -0.28935 -0.27538 -0.15942 -0.15874 -0.14664 Alpha virt. eigenvalues -- 0.01433 0.02591 0.06338 0.07162 0.07862 Alpha virt. eigenvalues -- 0.09431 0.11713 0.12106 0.12656 0.13804 Alpha virt. eigenvalues -- 0.13986 0.14239 0.14719 0.15681 0.15954 Alpha virt. eigenvalues -- 0.18065 0.18968 0.19867 0.20354 0.20833 Alpha virt. eigenvalues -- 0.22130 0.23157 0.25339 0.25860 0.26307 Alpha virt. eigenvalues -- 0.27102 0.30575 0.35725 0.36626 0.44408 Alpha virt. eigenvalues -- 0.47442 0.56102 0.56632 0.58099 0.58711 Alpha virt. eigenvalues -- 0.60969 0.63453 0.65447 0.70176 0.72787 Alpha virt. eigenvalues -- 0.73535 0.73778 0.75309 0.77605 0.78252 Alpha virt. eigenvalues -- 0.79963 0.82528 0.84995 0.85791 0.86797 Alpha virt. eigenvalues -- 0.88028 0.89736 0.90891 0.91559 0.92822 Alpha virt. eigenvalues -- 0.94338 0.96168 0.97828 0.98252 0.99592 Alpha virt. eigenvalues -- 1.01495 1.01920 1.02509 1.04781 1.05915 Alpha virt. eigenvalues -- 1.07334 1.08762 1.09657 1.10770 1.11376 Alpha virt. eigenvalues -- 1.12036 1.13114 1.13389 1.18237 1.19937 Alpha virt. eigenvalues -- 1.23611 1.34031 1.38037 1.42086 1.43628 Alpha virt. eigenvalues -- 1.49423 1.50340 1.57226 1.63747 1.64164 Alpha virt. eigenvalues -- 1.67112 1.69889 1.71982 1.73761 1.77320 Alpha virt. eigenvalues -- 1.79667 1.80676 1.83209 1.86287 1.88062 Alpha virt. eigenvalues -- 1.88827 1.89091 1.89830 1.91968 1.95059 Alpha virt. eigenvalues -- 1.95563 1.96544 1.97848 1.98459 1.99865 Alpha virt. eigenvalues -- 2.00765 2.02581 2.04743 2.05847 2.06536 Alpha virt. eigenvalues -- 2.07213 2.10973 2.13725 2.17071 2.22383 Alpha virt. eigenvalues -- 2.22828 2.25554 2.27816 2.29766 2.31780 Alpha virt. eigenvalues -- 2.32186 2.33100 2.34231 2.34912 2.36690 Alpha virt. eigenvalues -- 2.39613 2.41047 2.45170 2.47081 2.48698 Alpha virt. eigenvalues -- 2.52914 2.55492 2.57043 2.60719 2.62292 Alpha virt. eigenvalues -- 2.63145 2.64638 2.70154 2.71405 2.72303 Alpha virt. eigenvalues -- 2.72895 2.74327 2.76212 2.77333 2.79586 Alpha virt. eigenvalues -- 2.81972 2.89224 2.90456 2.96890 2.97417 Alpha virt. eigenvalues -- 3.02823 3.18039 3.24927 3.38726 3.41053 Alpha virt. eigenvalues -- 3.54395 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.098631 2 C -0.014460 3 C -0.389563 4 C 0.657871 5 O -0.597493 6 O -0.625375 7 O -0.538744 8 C 0.660814 9 C -0.480088 10 O -0.518705 11 N -0.658681 12 C -0.235089 13 C -0.265215 14 C -0.249892 15 H 0.197671 16 H 0.208458 17 H 0.211869 18 H 0.142527 19 H 0.162360 20 H 0.255532 21 H 0.167386 22 H 0.161406 23 H 0.203068 24 H 0.202888 25 H 0.193959 26 H 0.193890 27 H 0.183373 28 H 0.252505 29 H 0.179979 30 H 0.194913 31 H 0.241467 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.307498 2 C 0.197408 3 C -0.084676 4 C 0.657871 5 O -0.597493 6 O -0.625375 7 O -0.538744 8 C 0.660814 9 C 0.104236 10 O -0.518705 11 N -0.658681 12 C 0.364826 13 C 0.364553 14 C 0.366467 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3155.1280 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 18.3218 Y= 0.5844 Z= -2.2386 Tot= 18.4673 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H17N1O4\MILO\26-Sep-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\acetylcarnitine_6974 90\\0,1\C,0,1.5912077794,0.5852903562,-0.1967308051\C,0,0.0722275475,0 .6165247706,-0.1645597684\C,0,-0.4603077455,2.0439025622,-0.1494979413 \C,0,-2.0495674689,2.0352727775,-0.2560330559\O,0,-2.5790617843,3.1376 483505,-0.0712492864\O,0,-2.5457725067,0.9040854275,-0.5288197303\O,0, -0.4187170013,-0.0372630879,1.0280970986\C,0,-1.2702786657,-1.08853957 72,0.8119980109\C,0,-2.4220868243,-1.0953308957,1.7670196368\O,0,-1.03 54063289,-1.9419869106,-0.0272829121\N,0,2.2797914989,-0.7789566387,-0 .4649330515\C,0,3.7399848218,-0.5108265533,-0.6848321538\C,0,1.6987390 094,-1.4372210163,-1.6914319614\C,0,2.1283916806,-1.7156778973,0.70704 52336\H,0,1.9397119702,1.2339169392,-1.0045677042\H,0,2.011786671,0.94 09631579,0.747974218\H,0,-0.3685727676,0.1209051767,-1.030607419\H,0,- 0.0652758715,2.6057394318,-1.0071175979\H,0,-0.1562869377,2.5706589892 ,0.7620993506\H,0,-3.1375696791,-0.3755977258,1.3494743212\H,0,-2.1177 375514,-0.7429984158,2.7565893523\H,0,-2.8674461786,-2.0900441502,1.82 23741431\H,0,4.1464944895,-0.017505513,0.199913087\H,0,3.8570976546,0. 1357632468,-1.5560025529\H,0,4.2565277571,-1.4577147031,-0.853266873\H ,0,1.7407724285,-0.7296753376,-2.5216069831\H,0,2.3008345515,-2.318982 3814,-1.9211221594\H,0,0.6689003039,-1.7236002406,-1.471268217\H,0,2.7 560470307,-2.5906832992,0.5242546535\H,0,2.4539612088,-1.2009778639,1. 611935964\H,0,1.0840145911,-2.0077082366,0.7816512463\\Version=IA64L-G 03RevC.02\State=1-A\HF=-704.1724697\RMSD=8.378e-09\Dipole=6.5970599,-3 .0425513,-0.1019559\PG=C01 [X(C9H17N1O4)]\\@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 1 minutes 0.5 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 14:08:28 2006.