Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5149.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5150. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------- anthranilic_acid_3408 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.5314 -2.1002 -0.0961 C 0.8717 -2.1174 -0.1075 C -1.2153 -0.8716 -0.0523 C 1.5862 -0.9096 -0.0601 C -0.523 0.367 -0.0203 C 0.9015 0.3244 -0.0019 C -1.2526 1.5561 -0.0194 N 1.6566 1.3992 0.0973 O -2.3943 1.6325 0.4251 O -0.8128 2.6017 -0.477 H -1.053 -2.9792 -0.1231 H 1.3727 -3.0081 -0.145 H -2.2386 -0.9092 -0.0554 H 2.6097 -0.9479 -0.0589 H 2.5868 1.3314 0.0272 H 1.2716 2.2365 0.2512 H -2.8358 2.3945 0.4162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4033 estimate D2E/DX2 ! ! R2 R(1,3) 1.4068 estimate D2E/DX2 ! ! R3 R(1,11) 1.0225 estimate D2E/DX2 ! ! R4 R(2,4) 1.4041 estimate D2E/DX2 ! ! R5 R(2,12) 1.0226 estimate D2E/DX2 ! ! R6 R(3,5) 1.4193 estimate D2E/DX2 ! ! R7 R(3,13) 1.024 estimate D2E/DX2 ! ! R8 R(4,6) 1.4124 estimate D2E/DX2 ! ! R9 R(4,14) 1.0242 estimate D2E/DX2 ! ! R10 R(5,6) 1.4253 estimate D2E/DX2 ! ! R11 R(5,7) 1.3951 estimate D2E/DX2 ! ! R12 R(6,8) 1.3173 estimate D2E/DX2 ! ! R13 R(7,9) 1.2276 estimate D2E/DX2 ! ! R14 R(7,10) 1.2232 estimate D2E/DX2 ! ! R15 R(8,15) 0.9353 estimate D2E/DX2 ! ! R16 R(8,16) 0.9343 estimate D2E/DX2 ! ! R17 R(9,17) 0.8807 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8045 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.9558 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.2393 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.867 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0555 estimate D2E/DX2 ! ! A6 A(4,2,12) 120.0766 estimate D2E/DX2 ! ! A7 A(1,3,5) 121.7162 estimate D2E/DX2 ! ! A8 A(1,3,13) 116.9778 estimate D2E/DX2 ! ! A9 A(5,3,13) 121.3023 estimate D2E/DX2 ! ! A10 A(2,4,6) 120.4132 estimate D2E/DX2 ! ! A11 A(2,4,14) 118.4492 estimate D2E/DX2 ! ! A12 A(6,4,14) 121.1346 estimate D2E/DX2 ! ! A13 A(3,5,6) 117.4983 estimate D2E/DX2 ! ! A14 A(3,5,7) 119.2582 estimate D2E/DX2 ! ! A15 A(6,5,7) 123.2414 estimate D2E/DX2 ! ! A16 A(4,6,5) 120.67 estimate D2E/DX2 ! ! A17 A(4,6,8) 115.981 estimate D2E/DX2 ! ! A18 A(5,6,8) 123.3334 estimate D2E/DX2 ! ! A19 A(5,7,9) 122.6619 estimate D2E/DX2 ! ! A20 A(5,7,10) 122.7065 estimate D2E/DX2 ! ! A21 A(9,7,10) 114.6251 estimate D2E/DX2 ! ! A22 A(6,8,15) 120.3522 estimate D2E/DX2 ! ! A23 A(6,8,16) 120.4902 estimate D2E/DX2 ! ! A24 A(15,8,16) 119.1514 estimate D2E/DX2 ! ! A25 A(7,9,17) 121.093 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.7091 estimate D2E/DX2 ! ! D2 D(3,1,2,12) -179.6308 estimate D2E/DX2 ! ! D3 D(11,1,2,4) -179.5164 estimate D2E/DX2 ! ! D4 D(11,1,2,12) 0.1437 estimate D2E/DX2 ! ! D5 D(2,1,3,5) 0.0693 estimate D2E/DX2 ! ! D6 D(2,1,3,13) 179.3823 estimate D2E/DX2 ! ! D7 D(11,1,3,5) -179.7046 estimate D2E/DX2 ! ! D8 D(11,1,3,13) -0.3915 estimate D2E/DX2 ! ! D9 D(1,2,4,6) -0.0453 estimate D2E/DX2 ! ! D10 D(1,2,4,14) 179.3236 estimate D2E/DX2 ! ! D11 D(12,2,4,6) -179.7053 estimate D2E/DX2 ! ! D12 D(12,2,4,14) -0.3365 estimate D2E/DX2 ! ! D13 D(1,3,5,6) -1.4607 estimate D2E/DX2 ! ! D14 D(1,3,5,7) 178.0194 estimate D2E/DX2 ! ! D15 D(13,3,5,6) 179.2558 estimate D2E/DX2 ! ! D16 D(13,3,5,7) -1.2642 estimate D2E/DX2 ! ! D17 D(2,4,6,5) -1.4049 estimate D2E/DX2 ! ! D18 D(2,4,6,8) 177.2028 estimate D2E/DX2 ! ! D19 D(14,4,6,5) 179.2434 estimate D2E/DX2 ! ! D20 D(14,4,6,8) -2.1489 estimate D2E/DX2 ! ! D21 D(3,5,6,4) 2.114 estimate D2E/DX2 ! ! D22 D(3,5,6,8) -176.388 estimate D2E/DX2 ! ! D23 D(7,5,6,4) -177.3436 estimate D2E/DX2 ! ! D24 D(7,5,6,8) 4.1544 estimate D2E/DX2 ! ! D25 D(3,5,7,9) 26.9088 estimate D2E/DX2 ! ! D26 D(3,5,7,10) -152.1151 estimate D2E/DX2 ! ! D27 D(6,5,7,9) -153.6427 estimate D2E/DX2 ! ! D28 D(6,5,7,10) 27.3335 estimate D2E/DX2 ! ! D29 D(4,6,8,15) 7.021 estimate D2E/DX2 ! ! D30 D(4,6,8,16) -172.059 estimate D2E/DX2 ! ! D31 D(5,6,8,15) -174.4123 estimate D2E/DX2 ! ! D32 D(5,6,8,16) 6.5077 estimate D2E/DX2 ! ! D33 D(5,7,9,17) 179.9249 estimate D2E/DX2 ! ! D34 D(10,7,9,17) -0.9787 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 86 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403252 0.000000 3 C 1.406803 2.431179 0.000000 4 C 2.429620 1.404115 2.801769 0.000000 5 C 2.468378 2.850445 1.419307 2.465769 0.000000 6 C 2.817936 2.444264 2.431830 1.412430 1.425256 7 C 3.727538 4.244410 2.428209 3.760335 1.395090 8 N 4.131652 3.608945 3.664249 2.315230 2.414523 9 O 4.204176 5.001217 2.808642 4.747849 2.302528 10 O 4.725689 5.024338 3.522242 4.272966 2.299227 11 H 1.022466 2.108889 2.115025 3.354488 3.389472 12 H 2.110040 1.022621 3.357226 2.111041 3.873052 13 H 2.081987 3.337129 1.023995 3.824803 2.138505 14 H 3.345996 2.095408 3.825767 1.024217 3.397685 15 H 4.638346 3.854080 4.394940 2.455790 3.256252 16 H 4.709394 4.386916 3.992126 3.177078 2.605635 17 H 5.076912 5.863195 3.675993 5.540580 3.106498 6 7 8 9 10 6 C 0.000000 7 C 2.481439 0.000000 8 N 1.317274 2.915764 0.000000 9 O 3.571520 1.227557 4.070832 0.000000 10 O 2.889747 1.223152 2.806023 2.062589 0.000000 11 H 3.840382 4.540874 5.153726 4.833982 5.597266 12 H 3.368689 5.266868 4.423076 6.004204 6.029634 13 H 3.374146 2.655409 4.530410 2.591401 3.812751 14 H 2.130714 4.603144 2.538046 5.650906 4.948533 15 H 1.963449 3.846252 0.935298 5.006031 3.664036 16 H 1.963965 2.628261 0.934335 3.719392 2.237939 17 H 4.292730 1.843688 4.612372 0.880707 2.221096 11 12 13 14 15 11 H 0.000000 12 H 2.425971 0.000000 13 H 2.386447 4.177906 0.000000 14 H 4.188755 2.404580 4.848456 0.000000 15 H 5.643758 4.509429 5.320864 2.281041 0.000000 16 H 5.722534 5.260516 4.723445 3.468008 1.612183 17 H 5.687343 6.871281 3.390205 6.407092 5.539503 16 17 16 H 0.000000 17 H 4.113748 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.843340 -1.525987 0.078308 2 6 0 -2.588012 -0.337292 0.038514 3 6 0 -0.437673 -1.471326 0.063913 4 6 0 -1.927314 0.899742 -0.030506 5 6 0 0.260529 -0.236754 0.011203 6 6 0 -0.516302 0.956111 -0.059242 7 6 0 1.655291 -0.240398 0.041201 8 7 0 0.010864 2.157044 -0.181989 9 8 0 2.324113 -1.187872 -0.361124 10 8 0 2.309224 0.692551 0.486263 11 1 0 -2.323174 -2.427855 0.121106 12 1 0 -3.609907 -0.372321 0.054504 13 1 0 0.062359 -2.364027 0.104159 14 1 0 -2.492298 1.753159 -0.069136 15 1 0 -0.532357 2.917573 -0.146075 16 1 0 0.929403 2.259862 -0.318720 17 1 0 3.204153 -1.167706 -0.333379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4129414 1.2044547 0.8211659 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 508.9224830943 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -476.108060964 A.U. after 15 cycles Convg = 0.7433D-08 -V/T = 2.0062 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18457 -19.09581 -14.33175 -10.29661 -10.23866 Alpha occ. eigenvalues -- -10.18795 -10.18711 -10.18668 -10.17679 -10.16980 Alpha occ. eigenvalues -- -1.15494 -0.99137 -0.95158 -0.83892 -0.77549 Alpha occ. eigenvalues -- -0.73208 -0.69691 -0.63634 -0.61297 -0.55640 Alpha occ. eigenvalues -- -0.54475 -0.51674 -0.47058 -0.46740 -0.45750 Alpha occ. eigenvalues -- -0.43723 -0.42444 -0.38783 -0.38046 -0.35718 Alpha occ. eigenvalues -- -0.35271 -0.31231 -0.29928 -0.25491 -0.23949 Alpha occ. eigenvalues -- -0.19654 Alpha virt. eigenvalues -- -0.02951 0.01794 0.07405 0.09900 0.10670 Alpha virt. eigenvalues -- 0.12741 0.15744 0.17720 0.18706 0.19307 Alpha virt. eigenvalues -- 0.21065 0.27262 0.28483 0.29601 0.32178 Alpha virt. eigenvalues -- 0.34278 0.37028 0.42143 0.43601 0.49131 Alpha virt. eigenvalues -- 0.51787 0.52541 0.54914 0.55867 0.56945 Alpha virt. eigenvalues -- 0.58432 0.59867 0.61165 0.61722 0.61969 Alpha virt. eigenvalues -- 0.63878 0.64532 0.66194 0.68927 0.69914 Alpha virt. eigenvalues -- 0.70987 0.74818 0.75387 0.82151 0.84804 Alpha virt. eigenvalues -- 0.86600 0.87765 0.89165 0.89745 0.91678 Alpha virt. eigenvalues -- 0.93882 0.95381 0.95508 0.97374 0.98459 Alpha virt. eigenvalues -- 1.01063 1.02284 1.05819 1.07236 1.07796 Alpha virt. eigenvalues -- 1.12403 1.13494 1.15151 1.19016 1.23866 Alpha virt. eigenvalues -- 1.28096 1.30580 1.34238 1.36414 1.41253 Alpha virt. eigenvalues -- 1.41705 1.44983 1.47417 1.47694 1.49861 Alpha virt. eigenvalues -- 1.53980 1.62092 1.64967 1.65935 1.69079 Alpha virt. eigenvalues -- 1.72333 1.78563 1.79286 1.80676 1.84412 Alpha virt. eigenvalues -- 1.88345 1.91273 1.92799 1.97476 1.99879 Alpha virt. eigenvalues -- 2.02099 2.04176 2.06495 2.07160 2.12493 Alpha virt. eigenvalues -- 2.13332 2.15483 2.19811 2.23241 2.27406 Alpha virt. eigenvalues -- 2.29480 2.34035 2.34741 2.41249 2.43659 Alpha virt. eigenvalues -- 2.48681 2.52746 2.58631 2.61651 2.64411 Alpha virt. eigenvalues -- 2.66523 2.68274 2.71087 2.76369 2.78763 Alpha virt. eigenvalues -- 2.86696 2.88424 2.92126 2.98901 3.03668 Alpha virt. eigenvalues -- 3.19068 3.36861 3.46486 3.86812 3.97295 Alpha virt. eigenvalues -- 4.09178 4.13550 4.14418 4.30420 4.34930 Alpha virt. eigenvalues -- 4.38889 4.48300 4.77412 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.140136 2 C -0.114138 3 C -0.174409 4 C -0.190702 5 C 0.102541 6 C 0.299513 7 C 0.416871 8 N -0.768101 9 O -0.484236 10 O -0.533810 11 H 0.118316 12 H 0.126666 13 H 0.136802 14 H 0.116743 15 H 0.329350 16 H 0.346278 17 H 0.412452 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021820 2 C 0.012528 3 C -0.037607 4 C -0.073959 5 C 0.102541 6 C 0.299513 7 C 0.416871 8 N -0.092473 9 O -0.071783 10 O -0.533810 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1345.0973 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7511 Y= 0.2452 Z= -1.1100 Tot= 1.3625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.147813595 RMS 0.031587211 Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01808 0.01906 0.01925 0.01942 0.01976 Eigenvalues --- 0.02020 0.02024 0.02040 0.02135 0.02154 Eigenvalues --- 0.02700 0.02786 0.02787 0.03973 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22482 0.24463 0.24992 Eigenvalues --- 0.24999 0.24999 0.25000 0.39587 0.39941 Eigenvalues --- 0.42653 0.43672 0.43707 0.43923 0.43947 Eigenvalues --- 0.44017 0.44105 0.44899 0.46444 0.61145 Eigenvalues --- 0.61381 0.62615 0.76728 0.92112 0.94000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=9.059D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.441D-01. Angle between NR and scaled steps= 45.34 degrees. Angle between quadratic step and forces= 15.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04068050 RMS(Int)= 0.00090093 Iteration 2 RMS(Cart)= 0.00148222 RMS(Int)= 0.00002328 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00002322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65176 -0.00106 0.00000 -0.00154 -0.00156 2.65020 R2 2.65847 -0.01620 0.00000 -0.02076 -0.02077 2.63771 R3 1.93218 0.05228 0.00000 0.06672 0.06672 1.99890 R4 2.65339 -0.01269 0.00000 -0.01596 -0.01597 2.63742 R5 1.93247 0.05295 0.00000 0.06760 0.06760 2.00007 R6 2.68210 -0.00748 0.00000 -0.00975 -0.00974 2.67236 R7 1.93507 0.05074 0.00000 0.06495 0.06495 2.00002 R8 2.66911 0.00318 0.00000 0.00432 0.00433 2.67343 R9 1.93549 0.05102 0.00000 0.06534 0.06534 2.00083 R10 2.69334 -0.00308 0.00000 -0.00383 -0.00382 2.68953 R11 2.63634 0.05677 0.00000 0.07021 0.07021 2.70655 R12 2.48929 0.05483 0.00000 0.05651 0.05651 2.54579 R13 2.31975 0.14781 0.00000 0.11683 0.11683 2.43657 R14 2.31142 0.04704 0.00000 0.03663 0.03663 2.34806 R15 1.76746 0.08220 0.00000 0.08602 0.08602 1.85348 R16 1.76564 0.08663 0.00000 0.09044 0.09044 1.85608 R17 1.66430 0.11360 0.00000 0.10221 0.10221 1.76651 A1 2.09098 -0.00351 0.00000 -0.00691 -0.00694 2.08405 A2 2.09362 0.00315 0.00000 0.00622 0.00623 2.09985 A3 2.09857 0.00036 0.00000 0.00070 0.00071 2.09928 A4 2.09207 0.00388 0.00000 0.00657 0.00654 2.09862 A5 2.09536 -0.00096 0.00000 -0.00134 -0.00132 2.09404 A6 2.09573 -0.00292 0.00000 -0.00523 -0.00522 2.09052 A7 2.12435 0.00100 0.00000 0.00135 0.00135 2.12570 A8 2.04165 0.00599 0.00000 0.01221 0.01221 2.05386 A9 2.11713 -0.00699 0.00000 -0.01355 -0.01355 2.10357 A10 2.10161 0.00290 0.00000 0.00548 0.00547 2.10708 A11 2.06733 0.00351 0.00000 0.00711 0.00711 2.07444 A12 2.11420 -0.00640 0.00000 -0.01256 -0.01256 2.10164 A13 2.05073 0.00799 0.00000 0.01366 0.01368 2.06441 A14 2.08145 0.00536 0.00000 0.00893 0.00892 2.09037 A15 2.15097 -0.01335 0.00000 -0.02258 -0.02259 2.12838 A16 2.10609 -0.01223 0.00000 -0.02002 -0.02000 2.08609 A17 2.02425 0.02159 0.00000 0.03608 0.03607 2.06032 A18 2.15257 -0.00933 0.00000 -0.01597 -0.01598 2.13659 A19 2.14085 -0.04326 0.00000 -0.07281 -0.07282 2.06804 A20 2.14163 -0.00724 0.00000 -0.01218 -0.01219 2.12944 A21 2.00059 0.05053 0.00000 0.08507 0.08507 2.08565 A22 2.10054 0.00053 0.00000 0.00106 0.00104 2.10158 A23 2.10295 0.00007 0.00000 0.00016 0.00014 2.10309 A24 2.07958 -0.00054 0.00000 -0.00105 -0.00107 2.07851 A25 2.11347 -0.03541 0.00000 -0.07024 -0.07024 2.04323 D1 0.01238 -0.00073 0.00000 -0.00208 -0.00209 0.01028 D2 -3.13515 -0.00035 0.00000 -0.00105 -0.00106 -3.13621 D3 -3.13315 -0.00029 0.00000 -0.00074 -0.00074 -3.13389 D4 0.00251 0.00010 0.00000 0.00029 0.00030 0.00280 D5 0.00121 0.00054 0.00000 0.00158 0.00159 0.00280 D6 3.13081 0.00078 0.00000 0.00236 0.00239 3.13320 D7 -3.13644 0.00009 0.00000 0.00023 0.00022 -3.13621 D8 -0.00683 0.00033 0.00000 0.00100 0.00102 -0.00581 D9 -0.00079 -0.00013 0.00000 -0.00048 -0.00050 -0.00129 D10 3.12979 0.00083 0.00000 0.00228 0.00229 3.13208 D11 -3.13645 -0.00052 0.00000 -0.00153 -0.00155 -3.13800 D12 -0.00587 0.00044 0.00000 0.00123 0.00124 -0.00463 D13 -0.02549 0.00039 0.00000 0.00124 0.00126 -0.02423 D14 3.10702 0.00071 0.00000 0.00221 0.00225 3.10928 D15 3.12860 0.00005 0.00000 0.00025 0.00026 3.12887 D16 -0.02206 0.00037 0.00000 0.00122 0.00125 -0.02081 D17 -0.02452 0.00146 0.00000 0.00398 0.00397 -0.02055 D18 3.09277 0.00274 0.00000 0.00771 0.00775 3.10052 D19 3.12839 0.00040 0.00000 0.00102 0.00101 3.12940 D20 -0.03751 0.00168 0.00000 0.00475 0.00479 -0.03272 D21 0.03690 -0.00153 0.00000 -0.00424 -0.00425 0.03265 D22 -3.07855 -0.00335 0.00000 -0.00899 -0.00893 -3.08748 D23 -3.09523 -0.00199 0.00000 -0.00544 -0.00544 -3.10067 D24 0.07251 -0.00380 0.00000 -0.01019 -0.01013 0.06238 D25 0.46965 -0.00442 0.00000 -0.01219 -0.01222 0.45743 D26 -2.65491 -0.00676 0.00000 -0.01834 -0.01831 -2.67321 D27 -2.68157 -0.00395 0.00000 -0.01095 -0.01099 -2.69256 D28 0.47706 -0.00629 0.00000 -0.01710 -0.01707 0.45998 D29 0.12254 -0.00235 0.00000 -0.00647 -0.00650 0.11604 D30 -3.00300 -0.00684 0.00000 -0.01855 -0.01858 -3.02157 D31 -3.04407 -0.00105 0.00000 -0.00267 -0.00264 -3.04671 D32 0.11358 -0.00555 0.00000 -0.01474 -0.01472 0.09886 D33 3.14028 0.00056 0.00000 0.00122 0.00115 3.14143 D34 -0.01708 0.00228 0.00000 0.00618 0.00625 -0.01083 Item Value Threshold Converged? Maximum Force 0.147814 0.002500 NO RMS Force 0.031587 0.001667 NO Maximum Displacement 0.127723 0.010000 NO RMS Displacement 0.040561 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 1.395814 2.416079 0.000000 4 C 2.426168 1.395663 2.790766 0.000000 5 C 2.455209 2.829554 1.414152 2.451829 0.000000 6 C 2.824849 2.442744 2.435712 1.414719 1.423236 7 C 3.752983 4.261079 2.462194 3.777075 1.432243 8 N 4.170356 3.650763 3.687746 2.368251 2.428213 9 O 4.186813 4.996944 2.802538 4.769575 2.339998 10 O 4.758344 5.039084 3.567329 4.281792 2.341315 11 H 1.057774 2.140826 2.134506 3.384546 3.409766 12 H 2.137847 1.058391 3.375719 2.129621 3.887929 13 H 2.107321 3.361111 1.058365 3.848687 2.154155 14 H 3.376756 2.120205 3.849394 1.058795 3.415034 15 H 4.720189 3.933578 4.463182 2.543790 3.313153 16 H 4.766697 4.459438 4.025882 3.267673 2.634574 17 H 5.113520 5.907919 3.723632 5.603133 3.181712 6 7 8 9 10 6 C 0.000000 7 C 2.496821 0.000000 8 N 1.347177 2.905264 0.000000 9 O 3.612554 1.289380 4.117050 0.000000 10 O 2.894155 1.242537 2.755442 2.187276 0.000000 11 H 3.882606 4.595366 5.227927 4.825658 5.664100 12 H 3.398329 5.319358 4.495378 6.032254 6.078039 13 H 3.403434 2.683497 4.568407 2.541642 3.862697 14 H 2.153863 4.643359 2.599098 5.707667 4.969184 15 H 2.028456 3.881799 0.980818 5.097665 3.649212 16 H 2.030430 2.590254 0.982194 3.749345 2.135425 17 H 4.365224 1.906125 4.671132 0.934797 2.339917 11 12 13 14 15 11 H 0.000000 12 H 2.465178 0.000000 13 H 2.420896 4.232661 0.000000 14 H 4.249079 2.432311 4.907109 0.000000 15 H 5.761496 4.609685 5.408955 2.355042 0.000000 16 H 5.812570 5.369390 4.754893 3.576982 1.692169 17 H 5.734120 6.949752 3.395586 6.500658 5.641739 16 17 16 H 0.000000 17 H 4.137037 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859394 -1.514443 0.087610 2 6 0 -2.590822 -0.319109 0.032943 3 6 0 -0.464472 -1.465407 0.078453 4 6 0 -1.928814 0.907244 -0.042411 5 6 0 0.237570 -0.239277 0.018698 6 6 0 -0.515454 0.965644 -0.063276 7 6 0 1.669430 -0.237339 0.051733 8 7 0 0.066854 2.174299 -0.185563 9 8 0 2.295791 -1.282248 -0.370568 10 8 0 2.316931 0.731336 0.483370 11 1 0 -2.360055 -2.444881 0.137715 12 1 0 -3.648823 -0.345487 0.044304 13 1 0 0.060040 -2.383296 0.128486 14 1 0 -2.502786 1.795611 -0.091464 15 1 0 -0.475067 2.991402 -0.159743 16 1 0 1.038844 2.249519 -0.305079 17 1 0 3.229819 -1.259536 -0.340205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3418678 1.2009884 0.8116211 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 503.4081585253 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -476.161219275 A.U. after 13 cycles Convg = 0.7335D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.053091400 RMS 0.011785055 Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.60D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01807 0.01906 0.01924 0.01942 0.01976 Eigenvalues --- 0.02020 0.02024 0.02040 0.02143 0.02155 Eigenvalues --- 0.02740 0.02785 0.02786 0.03973 0.15696 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.21997 0.22478 0.24358 0.24647 Eigenvalues --- 0.24995 0.24999 0.26973 0.39552 0.39947 Eigenvalues --- 0.42602 0.43682 0.43793 0.43933 0.43950 Eigenvalues --- 0.44084 0.44753 0.44924 0.46070 0.61228 Eigenvalues --- 0.62308 0.63285 0.74613 0.86967 0.98892 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.57531 -0.57531 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.08305641 RMS(Int)= 0.00534942 Iteration 2 RMS(Cart)= 0.00576261 RMS(Int)= 0.00027647 Iteration 3 RMS(Cart)= 0.00003440 RMS(Int)= 0.00027529 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027529 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65020 -0.00022 -0.00053 0.00015 -0.00033 2.64987 R2 2.63771 -0.00776 -0.00706 -0.00467 -0.01171 2.62600 R3 1.99890 0.02073 0.02269 0.00620 0.02889 2.02779 R4 2.63742 -0.00726 -0.00543 -0.00627 -0.01168 2.62574 R5 2.00007 0.02116 0.02299 0.00663 0.02962 2.02969 R6 2.67236 -0.00445 -0.00331 -0.00399 -0.00732 2.66504 R7 2.00002 0.02012 0.02209 0.00604 0.02813 2.02815 R8 2.67343 -0.00060 0.00147 -0.00362 -0.00218 2.67125 R9 2.00083 0.02075 0.02222 0.00719 0.02941 2.03025 R10 2.68953 0.00066 -0.00130 0.00398 0.00263 2.69216 R11 2.70655 0.02682 0.02388 0.01508 0.03896 2.74550 R12 2.54579 0.01786 0.01922 -0.00090 0.01831 2.56411 R13 2.43657 0.05309 0.03973 0.00388 0.04361 2.48018 R14 2.34806 -0.00729 0.01246 -0.02274 -0.01028 2.33777 R15 1.85348 0.02563 0.02925 -0.00316 0.02610 1.87957 R16 1.85608 0.02613 0.03076 -0.00466 0.02610 1.88217 R17 1.76651 0.03755 0.03476 -0.00060 0.03416 1.80067 A1 2.08405 -0.00233 -0.00236 -0.00482 -0.00731 2.07674 A2 2.09985 0.00180 0.00212 0.00327 0.00538 2.10524 A3 2.09928 0.00053 0.00024 0.00159 0.00184 2.10112 A4 2.09862 0.00250 0.00223 0.00431 0.00643 2.10505 A5 2.09404 -0.00042 -0.00045 0.00066 0.00024 2.09428 A6 2.09052 -0.00207 -0.00177 -0.00493 -0.00668 2.08384 A7 2.12570 0.00037 0.00046 0.00064 0.00091 2.12661 A8 2.05386 0.00501 0.00415 0.01669 0.02088 2.07474 A9 2.10357 -0.00537 -0.00461 -0.01718 -0.02174 2.08183 A10 2.10708 0.00190 0.00186 0.00350 0.00504 2.11212 A11 2.07444 0.00276 0.00242 0.00981 0.01216 2.08659 A12 2.10164 -0.00465 -0.00427 -0.01309 -0.01742 2.08422 A13 2.06441 0.00412 0.00465 0.00573 0.01008 2.07450 A14 2.09037 0.00117 0.00303 -0.00286 0.00022 2.09059 A15 2.12838 -0.00528 -0.00768 -0.00272 -0.01035 2.11803 A16 2.08609 -0.00651 -0.00680 -0.00800 -0.01515 2.07094 A17 2.06032 0.00850 0.01226 0.00379 0.01606 2.07637 A18 2.13659 -0.00197 -0.00544 0.00469 -0.00074 2.13585 A19 2.06804 -0.02168 -0.02476 -0.02483 -0.04966 2.01838 A20 2.12944 0.01010 -0.00414 0.04701 0.04280 2.17225 A21 2.08565 0.01160 0.02893 -0.02200 0.00687 2.09252 A22 2.10158 0.00025 0.00035 0.00049 -0.00035 2.10123 A23 2.10309 -0.00088 0.00005 -0.00518 -0.00633 2.09675 A24 2.07851 0.00065 -0.00036 0.00499 0.00342 2.08194 A25 2.04323 -0.02920 -0.02389 -0.09754 -0.12143 1.92181 D1 0.01028 -0.00073 -0.00071 -0.02267 -0.02343 -0.01314 D2 -3.13621 -0.00036 -0.00036 -0.01196 -0.01241 3.13457 D3 -3.13389 -0.00024 -0.00025 -0.00653 -0.00667 -3.14056 D4 0.00280 0.00013 0.00010 0.00417 0.00435 0.00715 D5 0.00280 0.00054 0.00054 0.01531 0.01593 0.01873 D6 3.13320 0.00089 0.00081 0.03051 0.03169 -3.11830 D7 -3.13621 0.00005 0.00008 -0.00083 -0.00079 -3.13700 D8 -0.00581 0.00040 0.00035 0.01438 0.01496 0.00915 D9 -0.00129 -0.00020 -0.00017 -0.00869 -0.00913 -0.01042 D10 3.13208 0.00077 0.00078 0.02234 0.02321 -3.12790 D11 -3.13800 -0.00057 -0.00053 -0.01939 -0.02010 3.12509 D12 -0.00463 0.00040 0.00042 0.01165 0.01224 0.00761 D13 -0.02423 0.00053 0.00043 0.02283 0.02340 -0.00083 D14 3.10928 0.00108 0.00077 0.04345 0.04446 -3.12945 D15 3.12887 0.00011 0.00009 0.00698 0.00732 3.13618 D16 -0.02081 0.00065 0.00043 0.02760 0.02837 0.00756 D17 -0.02055 0.00144 0.00135 0.04744 0.04867 0.02812 D18 3.10052 0.00252 0.00263 0.07366 0.07629 -3.10638 D19 3.12940 0.00042 0.00034 0.01581 0.01623 -3.13756 D20 -0.03272 0.00150 0.00163 0.04203 0.04385 0.01113 D21 0.03265 -0.00157 -0.00144 -0.05360 -0.05497 -0.02232 D22 -3.08748 -0.00282 -0.00304 -0.08099 -0.08378 3.11192 D23 -3.10067 -0.00215 -0.00185 -0.07470 -0.07643 3.10609 D24 0.06238 -0.00341 -0.00344 -0.10209 -0.10524 -0.04286 D25 0.45743 -0.00445 -0.00415 -0.12551 -0.12952 0.32791 D26 -2.67321 -0.00578 -0.00622 -0.14385 -0.15005 -2.82327 D27 -2.69256 -0.00384 -0.00374 -0.10407 -0.10782 -2.80038 D28 0.45998 -0.00517 -0.00581 -0.12241 -0.12836 0.33163 D29 0.11604 -0.00218 -0.00221 -0.04783 -0.05026 0.06577 D30 -3.02157 -0.00641 -0.00632 -0.13515 -0.14160 3.12001 D31 -3.04671 -0.00111 -0.00090 -0.02097 -0.02173 -3.06844 D32 0.09886 -0.00535 -0.00500 -0.10829 -0.11307 -0.01421 D33 3.14143 0.00073 0.00039 0.01112 0.01164 -3.13011 D34 -0.01083 0.00202 0.00213 0.02943 0.03142 0.02060 Item Value Threshold Converged? Maximum Force 0.053091 0.002500 NO RMS Force 0.011785 0.001667 NO Maximum Displacement 0.467291 0.010000 NO RMS Displacement 0.083800 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402252 0.000000 3 C 1.389618 2.405422 0.000000 4 C 2.425124 1.389484 2.783346 0.000000 5 C 2.447034 2.813545 1.410277 2.441143 0.000000 6 C 2.831913 2.439868 2.440888 1.413565 1.424629 7 C 3.764194 4.265913 2.476908 3.784813 1.452857 8 N 4.187828 3.663115 3.699706 2.386859 2.437373 9 O 4.129197 4.956002 2.749869 4.761707 2.341759 10 O 4.809997 5.086697 3.612711 4.325855 2.382266 11 H 1.073060 2.156533 2.142656 3.398169 3.416655 12 H 2.150751 1.074064 3.380834 2.132911 3.887587 13 H 2.126791 3.374546 1.073250 3.856480 2.149713 14 H 3.394170 2.134831 3.857642 1.074361 3.415568 15 H 4.748615 3.956150 4.487029 2.573591 3.335015 16 H 4.785042 4.478257 4.035084 3.295577 2.641979 17 H 5.074531 5.868214 3.690385 5.576096 3.163473 6 7 8 9 10 6 C 0.000000 7 C 2.508840 0.000000 8 N 1.356867 2.909129 0.000000 9 O 3.636252 1.312457 4.178599 0.000000 10 O 2.924008 1.237095 2.738725 2.207101 0.000000 11 H 3.904967 4.618883 5.260782 4.762453 5.730704 12 H 3.406845 5.339967 4.517718 6.003357 6.143721 13 H 3.412942 2.676609 4.577765 2.430491 3.884256 14 H 2.155053 4.657359 2.610546 5.719673 5.012600 15 H 2.048389 3.903011 0.994627 5.171893 3.660301 16 H 2.046966 2.572609 0.996003 3.830968 2.026057 17 H 4.353138 1.868300 4.673820 0.952875 2.263711 11 12 13 14 15 11 H 0.000000 12 H 2.485767 0.000000 13 H 2.450690 4.263772 0.000000 14 H 4.280696 2.446585 4.930758 0.000000 15 H 5.804884 4.637161 5.434249 2.368376 0.000000 16 H 5.845643 5.402037 4.751596 3.604393 1.717702 17 H 5.701307 6.925002 3.327367 6.485816 5.659230 16 17 16 H 0.000000 17 H 4.142770 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861123 -1.511848 0.095176 2 6 0 -2.587832 -0.317082 -0.008463 3 6 0 -0.472622 -1.456917 0.104327 4 6 0 -1.932073 0.905529 -0.085054 5 6 0 0.224117 -0.232746 0.034757 6 6 0 -0.520888 0.978729 -0.048098 7 6 0 1.676965 -0.228440 0.032287 8 7 0 0.075112 2.197157 -0.084222 9 8 0 2.247817 -1.366422 -0.286568 10 8 0 2.374489 0.758711 0.295717 11 1 0 -2.367351 -2.456201 0.153382 12 1 0 -3.661517 -0.341287 -0.023570 13 1 0 0.081945 -2.373983 0.161881 14 1 0 -2.505903 1.811391 -0.151274 15 1 0 -0.474169 3.026344 -0.079504 16 1 0 1.067497 2.269871 -0.040545 17 1 0 3.195998 -1.277892 -0.253606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3185314 1.2077844 0.8025180 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.0823957491 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -476.176385383 A.U. after 13 cycles Convg = 0.9184D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.034598599 RMS 0.006156109 Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01851 0.01900 0.01912 0.01926 0.01972 Eigenvalues --- 0.01991 0.02022 0.02025 0.02041 0.02175 Eigenvalues --- 0.02719 0.02803 0.02835 0.03973 0.15138 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16444 0.21993 0.22509 0.24033 0.24570 Eigenvalues --- 0.24999 0.26509 0.26984 0.39561 0.39974 Eigenvalues --- 0.42683 0.43636 0.43799 0.43924 0.44016 Eigenvalues --- 0.44126 0.44285 0.45030 0.46147 0.60914 Eigenvalues --- 0.61281 0.63074 0.71989 0.85344 0.98849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.887 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.85969 -0.85969 Cosine: 0.887 > 0.500 Length: 1.128 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.08184050 RMS(Int)= 0.01051197 Iteration 2 RMS(Cart)= 0.01566283 RMS(Int)= 0.00053269 Iteration 3 RMS(Cart)= 0.00035275 RMS(Int)= 0.00045302 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00045302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64987 0.00114 -0.00028 0.00525 0.00500 2.65488 R2 2.62600 -0.00305 -0.01007 0.00033 -0.00971 2.61628 R3 2.02779 0.00881 0.02483 0.00143 0.02627 2.05406 R4 2.62574 -0.00328 -0.01004 -0.00180 -0.01182 2.61393 R5 2.02969 0.00924 0.02546 0.00255 0.02801 2.05770 R6 2.66504 -0.00126 -0.00630 0.00211 -0.00421 2.66083 R7 2.02815 0.00828 0.02418 0.00021 0.02440 2.05254 R8 2.67125 0.00057 -0.00187 0.00295 0.00106 2.67231 R9 2.03025 0.00910 0.02529 0.00270 0.02799 2.05824 R10 2.69216 -0.00078 0.00226 -0.00435 -0.00213 2.69003 R11 2.74550 0.01064 0.03349 -0.00020 0.03329 2.77880 R12 2.56411 0.00538 0.01574 -0.00557 0.01018 2.57428 R13 2.48018 0.03460 0.03749 0.02816 0.06565 2.54583 R14 2.33777 -0.00512 -0.00884 -0.00609 -0.01493 2.32284 R15 1.87957 0.01167 0.02243 0.00357 0.02600 1.90558 R16 1.88217 0.01400 0.02243 0.00986 0.03229 1.91447 R17 1.80067 0.02020 0.02937 0.01273 0.04210 1.84277 A1 2.07674 -0.00083 -0.00628 0.00182 -0.00461 2.07214 A2 2.10524 0.00054 0.00463 -0.00242 0.00221 2.10744 A3 2.10112 0.00028 0.00158 0.00088 0.00247 2.10359 A4 2.10505 0.00129 0.00553 0.00297 0.00840 2.11345 A5 2.09428 -0.00027 0.00021 -0.00089 -0.00066 2.09362 A6 2.08384 -0.00102 -0.00574 -0.00201 -0.00772 2.07612 A7 2.12661 -0.00071 0.00078 -0.00686 -0.00626 2.12035 A8 2.07474 0.00294 0.01795 0.00944 0.02743 2.10217 A9 2.08183 -0.00223 -0.01869 -0.00252 -0.02117 2.06066 A10 2.11212 0.00018 0.00433 -0.00469 -0.00065 2.11147 A11 2.08659 0.00164 0.01045 0.00555 0.01591 2.10250 A12 2.08422 -0.00182 -0.01497 0.00002 -0.01505 2.06917 A13 2.07450 0.00248 0.00867 0.00591 0.01430 2.08879 A14 2.09059 0.00398 0.00019 0.02545 0.02570 2.11628 A15 2.11803 -0.00646 -0.00890 -0.03111 -0.03995 2.07807 A16 2.07094 -0.00242 -0.01302 0.00166 -0.01177 2.05917 A17 2.07637 0.00619 0.01380 0.01920 0.03288 2.10925 A18 2.13585 -0.00377 -0.00064 -0.02053 -0.02127 2.11458 A19 2.01838 -0.00682 -0.04269 0.01600 -0.02684 1.99154 A20 2.17225 0.00141 0.03680 -0.01459 0.02206 2.19431 A21 2.09252 0.00542 0.00590 -0.00105 0.00470 2.09722 A22 2.10123 0.00039 -0.00030 0.00363 0.00118 2.10242 A23 2.09675 -0.00280 -0.00544 -0.02850 -0.03608 2.06067 A24 2.08194 0.00227 0.00294 0.02430 0.02507 2.10701 A25 1.92181 -0.01184 -0.10439 -0.00279 -0.10718 1.81462 D1 -0.01314 -0.00019 -0.02014 0.01240 -0.00774 -0.02088 D2 3.13457 -0.00020 -0.01067 -0.00125 -0.01210 3.12247 D3 -3.14056 -0.00019 -0.00573 -0.01004 -0.01561 3.12702 D4 0.00715 -0.00020 0.00374 -0.02370 -0.01997 -0.01282 D5 0.01873 0.00007 0.01370 -0.01651 -0.00264 0.01610 D6 -3.11830 0.00010 0.02724 -0.03247 -0.00497 -3.12326 D7 -3.13700 0.00007 -0.00068 0.00586 0.00521 -3.13179 D8 0.00915 0.00010 0.01286 -0.01010 0.00288 0.01203 D9 -0.01042 -0.00004 -0.00785 0.01018 0.00201 -0.00841 D10 -3.12790 -0.00002 0.01996 -0.03224 -0.01255 -3.14044 D11 3.12509 -0.00003 -0.01728 0.02376 0.00635 3.13145 D12 0.00761 -0.00001 0.01053 -0.01866 -0.00820 -0.00059 D13 -0.00083 0.00026 0.02012 -0.00189 0.01830 0.01748 D14 -3.12945 0.00030 0.03822 -0.02354 0.01465 -3.11481 D15 3.13618 0.00023 0.00629 0.01416 0.02071 -3.12630 D16 0.00756 0.00028 0.02439 -0.00749 0.01705 0.02461 D17 0.02812 0.00031 0.04184 -0.02840 0.01325 0.04137 D18 -3.10638 0.00023 0.06559 -0.07972 -0.01457 -3.12094 D19 -3.13756 0.00034 0.01395 0.01404 0.02795 -3.10961 D20 0.01113 0.00026 0.03770 -0.03728 0.00013 0.01127 D21 -0.02232 -0.00044 -0.04726 0.02396 -0.02321 -0.04553 D22 3.11192 -0.00031 -0.07203 0.07729 0.00493 3.11685 D23 3.10609 -0.00040 -0.06570 0.04641 -0.01913 3.08696 D24 -0.04286 -0.00027 -0.09047 0.09974 0.00901 -0.03385 D25 0.32791 -0.00333 -0.11134 -0.12655 -0.23778 0.09014 D26 -2.82327 -0.00327 -0.12900 -0.08321 -0.21213 -3.03540 D27 -2.80038 -0.00336 -0.09269 -0.14905 -0.24182 -3.04220 D28 0.33163 -0.00330 -0.11035 -0.10571 -0.21618 0.11545 D29 0.06577 -0.00062 -0.04321 0.02654 -0.01691 0.04887 D30 3.12001 -0.00244 -0.12173 0.02019 -0.10145 3.01856 D31 -3.06844 -0.00072 -0.01868 -0.02688 -0.04566 -3.11410 D32 -0.01421 -0.00253 -0.09720 -0.03323 -0.13020 -0.14441 D33 -3.13011 0.00060 0.01001 0.02163 0.03167 -3.09844 D34 0.02060 0.00056 0.02701 -0.01950 0.00748 0.02808 Item Value Threshold Converged? Maximum Force 0.034599 0.002500 NO RMS Force 0.006156 0.001667 NO Maximum Displacement 0.545703 0.010000 NO RMS Displacement 0.093108 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404899 0.000000 3 C 1.384477 2.400022 0.000000 4 C 2.427786 1.383231 2.784862 0.000000 5 C 2.436342 2.795350 1.408049 2.432092 0.000000 6 C 2.836639 2.434483 2.448233 1.414124 1.423503 7 C 3.783798 4.265366 2.508663 3.776834 1.470475 8 N 4.198785 3.677798 3.700030 2.414792 2.426654 9 O 4.136159 4.972867 2.753578 4.793542 2.365482 10 O 4.835429 5.079929 3.654113 4.301878 2.404992 11 H 1.086960 2.171791 2.151052 3.412304 3.421470 12 H 2.164981 1.088887 3.389317 2.134772 3.884159 13 H 2.149532 3.393220 1.086159 3.870856 2.145111 14 H 3.415888 2.151118 3.874008 1.089172 3.416622 15 H 4.786251 3.996932 4.510455 2.621867 3.341870 16 H 4.762164 4.473875 3.994976 3.316892 2.600106 17 H 5.096815 5.873509 3.713669 5.569745 3.162513 6 7 8 9 10 6 C 0.000000 7 C 2.494479 0.000000 8 N 1.362252 2.845468 0.000000 9 O 3.669013 1.347197 4.182629 0.000000 10 O 2.893104 1.229193 2.630875 2.233811 0.000000 11 H 3.923494 4.658430 5.285551 4.774830 5.780376 12 H 3.412950 5.354008 4.547266 6.036048 6.149158 13 H 3.421045 2.698740 4.567089 2.383249 3.923746 14 H 2.158354 4.647836 2.641932 5.763421 4.974414 15 H 2.065260 3.853499 1.008388 5.190870 3.557195 16 H 2.044698 2.454929 1.013093 3.780681 1.853315 17 H 4.333610 1.843957 4.595469 0.975154 2.203477 11 12 13 14 15 11 H 0.000000 12 H 2.504375 0.000000 13 H 2.486989 4.299162 0.000000 14 H 4.313484 2.462603 4.959973 0.000000 15 H 5.857280 4.691076 5.449869 2.414360 0.000000 16 H 5.833525 5.418319 4.686436 3.645245 1.756994 17 H 5.747437 6.948968 3.336996 6.479188 5.588943 16 17 16 H 0.000000 17 H 3.998718 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895524 -1.489689 -0.044627 2 6 0 2.594508 -0.272797 0.021234 3 6 0 0.511352 -1.462273 -0.054339 4 6 0 1.922863 0.936060 0.050975 5 6 0 -0.200437 -0.247890 -0.019237 6 6 0 0.510316 0.985221 0.005789 7 6 0 -1.670562 -0.225644 0.003906 8 7 0 -0.147695 2.178001 0.011109 9 8 0 -2.237880 -1.443843 0.099207 10 8 0 -2.374425 0.779279 -0.071080 11 1 0 2.429272 -2.435864 -0.081319 12 1 0 3.683065 -0.271802 0.048056 13 1 0 -0.057232 -2.387127 -0.087510 14 1 0 2.475093 1.873522 0.100992 15 1 0 0.366426 3.045462 0.005017 16 1 0 -1.150633 2.169758 -0.131738 17 1 0 -3.195069 -1.261376 0.061517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3226094 1.2122853 0.7975119 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 501.4937073093 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -476.181475229 A.U. after 16 cycles Convg = 0.7608D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012449107 RMS 0.002999531 Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.71D-01 RLast= 5.24D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01664 0.01897 0.01917 0.01927 0.01979 Eigenvalues --- 0.02019 0.02023 0.02040 0.02059 0.02181 Eigenvalues --- 0.02735 0.02859 0.02959 0.03984 0.15474 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16082 Eigenvalues --- 0.16775 0.21995 0.22540 0.24132 0.24698 Eigenvalues --- 0.24995 0.26695 0.30416 0.39237 0.39942 Eigenvalues --- 0.42505 0.43687 0.43801 0.43933 0.44012 Eigenvalues --- 0.44122 0.44775 0.45745 0.46410 0.60461 Eigenvalues --- 0.61283 0.62998 0.70433 0.84210 0.98790 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.683 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.87243 0.12757 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.05735610 RMS(Int)= 0.00091344 Iteration 2 RMS(Cart)= 0.00177444 RMS(Int)= 0.00008653 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00008652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008652 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65488 -0.00118 -0.00064 -0.00164 -0.00224 2.65263 R2 2.61628 -0.00031 0.00124 -0.00397 -0.00270 2.61359 R3 2.05406 -0.00118 -0.00335 0.00605 0.00270 2.05676 R4 2.61393 -0.00027 0.00151 -0.00424 -0.00273 2.61120 R5 2.05770 -0.00106 -0.00357 0.00675 0.00318 2.06088 R6 2.66083 0.00107 0.00054 0.00113 0.00166 2.66248 R7 2.05254 -0.00105 -0.00311 0.00576 0.00265 2.05520 R8 2.67231 0.00135 -0.00013 0.00342 0.00326 2.67556 R9 2.05824 -0.00107 -0.00357 0.00667 0.00310 2.06134 R10 2.69003 0.00871 0.00027 0.01827 0.01850 2.70853 R11 2.77880 0.00056 -0.00425 0.01133 0.00709 2.78588 R12 2.57428 -0.00098 -0.00130 0.00247 0.00118 2.57546 R13 2.54583 0.00901 -0.00837 0.02787 0.01950 2.56533 R14 2.32284 0.00070 0.00190 -0.00257 -0.00067 2.32217 R15 1.90558 -0.00097 -0.00332 0.00718 0.00386 1.90944 R16 1.91447 -0.00067 -0.00412 0.00935 0.00523 1.91969 R17 1.84277 0.00055 -0.00537 0.01363 0.00826 1.85103 A1 2.07214 0.00063 0.00059 -0.00093 -0.00040 2.07174 A2 2.10744 -0.00053 -0.00028 -0.00061 -0.00089 2.10655 A3 2.10359 -0.00010 -0.00031 0.00161 0.00129 2.10488 A4 2.11345 0.00005 -0.00107 0.00077 -0.00037 2.11308 A5 2.09362 -0.00031 0.00008 -0.00096 -0.00085 2.09277 A6 2.07612 0.00026 0.00099 0.00020 0.00121 2.07733 A7 2.12035 0.00196 0.00080 0.00599 0.00670 2.12705 A8 2.10217 -0.00132 -0.00350 0.00197 -0.00150 2.10067 A9 2.06066 -0.00064 0.00270 -0.00794 -0.00522 2.05544 A10 2.11147 0.00159 0.00008 0.00653 0.00644 2.11791 A11 2.10250 -0.00116 -0.00203 -0.00079 -0.00279 2.09972 A12 2.06917 -0.00043 0.00192 -0.00559 -0.00363 2.06554 A13 2.08879 -0.00269 -0.00182 -0.00363 -0.00565 2.08315 A14 2.11628 -0.00976 -0.00328 -0.02790 -0.03112 2.08516 A15 2.07807 0.01245 0.00510 0.03165 0.03679 2.11487 A16 2.05917 -0.00150 0.00150 -0.00707 -0.00574 2.05342 A17 2.10925 -0.00771 -0.00419 -0.01826 -0.02234 2.08691 A18 2.11458 0.00921 0.00271 0.02530 0.02812 2.14270 A19 1.99154 -0.00221 0.00342 -0.01674 -0.01338 1.97817 A20 2.19431 0.00587 -0.00281 0.02607 0.02318 2.21750 A21 2.09722 -0.00365 -0.00060 -0.00905 -0.00972 2.08750 A22 2.10242 -0.00186 -0.00015 -0.00938 -0.00939 2.09303 A23 2.06067 0.00204 0.00460 0.00219 0.00693 2.06760 A24 2.10701 -0.00009 -0.00320 0.00642 0.00337 2.11037 A25 1.81462 0.00494 0.01367 -0.00362 0.01006 1.82468 D1 -0.02088 0.00036 0.00099 0.01566 0.01670 -0.00418 D2 3.12247 0.00029 0.00154 0.00969 0.01128 3.13375 D3 3.12702 0.00011 0.00199 0.00248 0.00454 3.13157 D4 -0.01282 0.00003 0.00255 -0.00348 -0.00088 -0.01369 D5 0.01610 -0.00028 0.00034 -0.01022 -0.00982 0.00628 D6 -3.12326 -0.00045 0.00063 -0.02083 -0.02015 3.13977 D7 -3.13179 -0.00002 -0.00067 0.00291 0.00232 -3.12947 D8 0.01203 -0.00020 -0.00037 -0.00769 -0.00801 0.00403 D9 -0.00841 0.00015 -0.00026 0.00695 0.00673 -0.00168 D10 -3.14044 -0.00014 0.00160 -0.01118 -0.00955 3.13319 D11 3.13145 0.00023 -0.00081 0.01286 0.01211 -3.13963 D12 -0.00059 -0.00006 0.00105 -0.00528 -0.00418 -0.00476 D13 0.01748 -0.00041 -0.00234 -0.01759 -0.02003 -0.00256 D14 -3.11481 -0.00076 -0.00187 -0.03290 -0.03456 3.13382 D15 -3.12630 -0.00024 -0.00264 -0.00721 -0.00996 -3.13625 D16 0.02461 -0.00059 -0.00217 -0.02252 -0.02449 0.00012 D17 0.04137 -0.00084 -0.00169 -0.03436 -0.03604 0.00533 D18 -3.12094 -0.00059 0.00186 -0.03562 -0.03373 3.12851 D19 -3.10961 -0.00056 -0.00357 -0.01654 -0.02007 -3.12967 D20 0.01127 -0.00031 -0.00002 -0.01780 -0.01776 -0.00649 D21 -0.04553 0.00101 0.00296 0.03946 0.04230 -0.00323 D22 3.11685 0.00097 -0.00063 0.04127 0.04055 -3.12578 D23 3.08696 0.00123 0.00244 0.05411 0.05671 -3.13952 D24 -0.03385 0.00120 -0.00115 0.05592 0.05497 0.02112 D25 0.09014 0.00045 0.03033 -0.04707 -0.01662 0.07351 D26 -3.03540 -0.00033 0.02706 -0.06712 -0.04012 -3.07552 D27 -3.04220 0.00018 0.03085 -0.06210 -0.03119 -3.07339 D28 0.11545 -0.00060 0.02758 -0.08216 -0.05469 0.06076 D29 0.04887 0.00067 0.00216 0.01512 0.01727 0.06614 D30 3.01856 0.00130 0.01294 0.01076 0.02368 3.04224 D31 -3.11410 0.00079 0.00583 0.01341 0.01926 -3.09484 D32 -0.14441 0.00142 0.01661 0.00906 0.02567 -0.11874 D33 -3.09844 -0.00089 -0.00404 -0.01449 -0.01834 -3.11678 D34 0.02808 -0.00006 -0.00095 0.00471 0.00357 0.03164 Item Value Threshold Converged? Maximum Force 0.012449 0.002500 NO RMS Force 0.003000 0.001667 NO Maximum Displacement 0.181599 0.010000 NO RMS Displacement 0.058335 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403714 0.000000 3 C 1.383050 2.397492 0.000000 4 C 2.425247 1.381789 2.781221 0.000000 5 C 2.440421 2.801330 1.408926 2.437747 0.000000 6 C 2.842806 2.439160 2.453434 1.415847 1.433293 7 C 3.774511 4.275127 2.490415 3.803957 1.474224 8 N 4.205100 3.670945 3.718126 2.401374 2.454839 9 O 4.088484 4.951153 2.706826 4.801156 2.366850 10 O 4.850340 5.126095 3.650004 4.373065 2.422095 11 H 1.088388 2.171368 2.151736 3.410854 3.426192 12 H 2.164785 1.090570 3.388176 2.135615 3.891864 13 H 2.148508 3.391636 1.087563 3.868648 2.143746 14 H 3.413922 2.149502 3.871998 1.090812 3.424264 15 H 4.772764 3.967601 4.514701 2.591067 3.363281 16 H 4.791729 4.484313 4.037866 3.314142 2.644175 17 H 5.058741 5.868375 3.675750 5.600558 3.175332 6 7 8 9 10 6 C 0.000000 7 C 2.532813 0.000000 8 N 1.362874 2.936392 0.000000 9 O 3.700244 1.357515 4.277356 0.000000 10 O 2.967508 1.228839 2.780866 2.236315 0.000000 11 H 3.931153 4.641804 5.293380 4.710174 5.784682 12 H 3.418571 5.365693 4.535836 6.011995 6.200808 13 H 3.427284 2.660362 4.591989 2.301197 3.887967 14 H 2.158956 4.685200 2.616084 5.783898 5.064127 15 H 2.062095 3.945863 1.010433 5.285801 3.724337 16 H 2.051620 2.570365 1.015859 3.914447 2.029539 17 H 4.387058 1.862866 4.725664 0.979524 2.214104 11 12 13 14 15 11 H 0.000000 12 H 2.503127 0.000000 13 H 2.486780 4.298453 0.000000 14 H 4.311827 2.461334 4.959430 0.000000 15 H 5.843089 4.652820 5.462549 2.364522 0.000000 16 H 5.867182 5.423462 4.739231 3.625096 1.762860 17 H 5.686689 6.941545 3.257372 6.527668 5.728579 16 17 16 H 0.000000 17 H 4.169239 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831095 -1.543573 -0.019984 2 6 0 2.580692 -0.356874 -0.003760 3 6 0 0.450740 -1.457384 -0.015920 4 6 0 1.960851 0.878002 0.010994 5 6 0 -0.217138 -0.216877 -0.003559 6 6 0 0.549760 0.993931 0.008296 7 6 0 -1.691039 -0.186592 -0.009737 8 7 0 -0.023601 2.229956 0.038716 9 8 0 -2.254637 -1.419375 0.064077 10 8 0 -2.410981 0.807707 -0.065409 11 1 0 2.325639 -2.512891 -0.040937 12 1 0 3.670317 -0.402027 0.000791 13 1 0 -0.156387 -2.359600 -0.029886 14 1 0 2.555586 1.792193 0.031429 15 1 0 0.557327 3.056009 0.005088 16 1 0 -1.033106 2.297778 -0.052226 17 1 0 -3.218990 -1.251605 0.027408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2781219 1.2060991 0.7890232 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 499.2877461687 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -476.181732342 A.U. after 13 cycles Convg = 0.3743D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011719947 RMS 0.002973333 Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.17D-01 RLast= 1.74D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01390 0.01899 0.01917 0.01927 0.01981 Eigenvalues --- 0.02019 0.02023 0.02042 0.02058 0.02194 Eigenvalues --- 0.02717 0.02844 0.02942 0.03979 0.15902 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16120 Eigenvalues --- 0.16918 0.22011 0.22542 0.24413 0.24964 Eigenvalues --- 0.25114 0.26782 0.36412 0.39899 0.42364 Eigenvalues --- 0.43605 0.43801 0.43923 0.43997 0.44113 Eigenvalues --- 0.44656 0.45127 0.46088 0.57764 0.61248 Eigenvalues --- 0.62733 0.66073 0.69958 0.83953 0.99354 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.64143 0.42886 -0.27939 0.24251 -0.03341 Cosine: 0.691 > 0.670 Length: 1.509 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02252440 RMS(Int)= 0.00023504 Iteration 2 RMS(Cart)= 0.00024255 RMS(Int)= 0.00014228 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014228 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65263 0.00076 0.00117 -0.00087 0.00028 2.65291 R2 2.61359 0.00169 0.00204 0.00052 0.00254 2.61612 R3 2.05676 -0.00213 -0.00293 -0.00123 -0.00417 2.05259 R4 2.61120 0.00186 0.00205 0.00090 0.00295 2.61415 R5 2.06088 -0.00216 -0.00311 -0.00117 -0.00428 2.05660 R6 2.66248 0.00072 0.00032 0.00099 0.00131 2.66380 R7 2.05520 -0.00258 -0.00295 -0.00168 -0.00463 2.05056 R8 2.67556 -0.00063 -0.00049 -0.00026 -0.00073 2.67483 R9 2.06134 -0.00204 -0.00311 -0.00102 -0.00414 2.05720 R10 2.70853 -0.00896 -0.00746 -0.00185 -0.00928 2.69925 R11 2.78588 -0.00577 -0.00600 -0.00216 -0.00816 2.77772 R12 2.57546 -0.00122 -0.00165 0.00021 -0.00143 2.57403 R13 2.56533 0.00238 -0.00759 0.00697 -0.00062 2.56471 R14 2.32217 -0.00198 0.00256 -0.00325 -0.00069 2.32148 R15 1.90944 -0.00329 -0.00214 -0.00260 -0.00474 1.90470 R16 1.91969 -0.00306 -0.00204 -0.00301 -0.00505 1.91465 R17 1.85103 -0.00418 -0.00373 -0.00184 -0.00557 1.84547 A1 2.07174 -0.00014 0.00112 -0.00005 0.00108 2.07282 A2 2.10655 0.00000 -0.00044 -0.00041 -0.00088 2.10568 A3 2.10488 0.00014 -0.00065 0.00047 -0.00020 2.10468 A4 2.11308 -0.00073 -0.00040 -0.00106 -0.00143 2.11165 A5 2.09277 0.00028 0.00016 -0.00021 -0.00007 2.09270 A6 2.07733 0.00046 0.00024 0.00128 0.00150 2.07883 A7 2.12705 -0.00183 -0.00299 0.00037 -0.00256 2.12449 A8 2.10067 0.00031 -0.00149 -0.00064 -0.00217 2.09850 A9 2.05544 0.00152 0.00448 0.00030 0.00475 2.06019 A10 2.11791 -0.00133 -0.00323 0.00130 -0.00187 2.11604 A11 2.09972 0.00042 -0.00019 -0.00051 -0.00076 2.09896 A12 2.06554 0.00090 0.00347 -0.00076 0.00264 2.06818 A13 2.08315 0.00189 0.00138 -0.00012 0.00135 2.08450 A14 2.08516 0.00983 0.01322 0.00167 0.01483 2.09999 A15 2.11487 -0.01172 -0.01459 -0.00158 -0.01622 2.09864 A16 2.05342 0.00215 0.00373 -0.00036 0.00343 2.05686 A17 2.08691 0.00608 0.00817 -0.00032 0.00773 2.09464 A18 2.14270 -0.00823 -0.01196 0.00104 -0.01103 2.13167 A19 1.97817 0.00519 0.01086 -0.00105 0.00985 1.98801 A20 2.21750 -0.00885 -0.01612 -0.00064 -0.01671 2.20078 A21 2.08750 0.00367 0.00522 0.00161 0.00687 2.09437 A22 2.09303 0.00074 0.00356 -0.00396 0.00022 2.09325 A23 2.06760 0.00038 -0.00369 0.00999 0.00692 2.07452 A24 2.11037 -0.00114 -0.00020 -0.00760 -0.00717 2.10320 A25 1.82468 0.00132 0.01190 -0.00002 0.01188 1.83656 D1 -0.00418 0.00008 -0.00170 0.00655 0.00483 0.00065 D2 3.13375 0.00021 -0.00234 0.01175 0.00945 -3.13999 D3 3.13157 0.00011 -0.00136 0.00725 0.00582 3.13738 D4 -0.01369 0.00024 -0.00199 0.01246 0.01044 -0.00326 D5 0.00628 -0.00019 0.00006 -0.00618 -0.00620 0.00008 D6 3.13977 -0.00002 0.00033 -0.00113 -0.00096 3.13882 D7 -3.12947 -0.00022 -0.00029 -0.00688 -0.00718 -3.13665 D8 0.00403 -0.00005 -0.00002 -0.00183 -0.00194 0.00208 D9 -0.00168 0.00009 -0.00038 0.00382 0.00354 0.00187 D10 3.13319 0.00016 -0.00224 0.00978 0.00757 3.14076 D11 -3.13963 -0.00003 0.00026 -0.00134 -0.00104 -3.14067 D12 -0.00476 0.00004 -0.00160 0.00463 0.00299 -0.00178 D13 -0.00256 0.00012 0.00362 -0.00435 -0.00070 -0.00326 D14 3.13382 -0.00009 0.00420 -0.01099 -0.00693 3.12689 D15 -3.13625 -0.00004 0.00350 -0.00926 -0.00580 3.14113 D16 0.00012 -0.00024 0.00409 -0.01591 -0.01203 -0.01191 D17 0.00533 -0.00015 0.00381 -0.01409 -0.01026 -0.00494 D18 3.12851 -0.00004 -0.00462 0.00703 0.00252 3.13103 D19 -3.12967 -0.00022 0.00580 -0.01995 -0.01421 3.13931 D20 -0.00649 -0.00011 -0.00263 0.00118 -0.00142 -0.00791 D21 -0.00323 0.00005 -0.00544 0.01421 0.00879 0.00556 D22 -3.12578 -0.00023 0.00303 -0.00762 -0.00450 -3.13029 D23 -3.13952 0.00019 -0.00588 0.02097 0.01492 -3.12459 D24 0.02112 -0.00009 0.00259 -0.00087 0.00163 0.02275 D25 0.07351 -0.00053 0.01592 -0.01315 0.00265 0.07616 D26 -3.07552 0.00001 0.03024 -0.02666 0.00361 -3.07191 D27 -3.07339 -0.00069 0.01636 -0.01992 -0.00358 -3.07698 D28 0.06076 -0.00015 0.03068 -0.03342 -0.00262 0.05814 D29 0.06614 0.00055 0.00291 0.01006 0.01309 0.07923 D30 3.04224 0.00029 0.01337 -0.00122 0.01217 3.05442 D31 -3.09484 0.00079 -0.00566 0.03230 0.02661 -3.06823 D32 -0.11874 0.00054 0.00479 0.02102 0.02570 -0.09305 D33 -3.11678 -0.00017 0.00641 -0.01424 -0.00800 -3.12478 D34 0.03164 -0.00060 -0.00711 -0.00183 -0.00878 0.02286 Item Value Threshold Converged? Maximum Force 0.011720 0.002500 NO RMS Force 0.002973 0.001667 NO Maximum Displacement 0.089077 0.010000 NO RMS Displacement 0.022553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403862 0.000000 3 C 1.384392 2.399538 0.000000 4 C 2.425753 1.383350 2.782414 0.000000 5 C 2.440461 2.801327 1.409621 2.435728 0.000000 6 C 2.840266 2.438897 2.450747 1.415460 1.428380 7 C 3.778467 4.271071 2.497938 3.790184 1.469904 8 N 4.202091 3.674231 3.710397 2.405771 2.442433 9 O 4.116893 4.969533 2.733195 4.804567 2.370516 10 O 4.839581 5.099183 3.649167 4.331208 2.407782 11 H 1.086184 2.169140 2.150988 3.409354 3.424564 12 H 2.163006 1.088307 3.387955 2.136073 3.889604 13 H 2.146369 3.390254 1.085112 3.867428 2.145370 14 H 3.412260 2.148625 3.871035 1.088624 3.420238 15 H 4.773404 3.975570 4.508558 2.598391 3.350099 16 H 4.787140 4.486121 4.028480 3.317529 2.632534 17 H 5.083835 5.882183 3.699503 5.598781 3.179154 6 7 8 9 10 6 C 0.000000 7 C 2.513146 0.000000 8 N 1.362116 2.895749 0.000000 9 O 3.690758 1.357188 4.240393 0.000000 10 O 2.923765 1.228476 2.704717 2.240160 0.000000 11 H 3.926442 4.648179 5.288219 4.744941 5.778789 12 H 3.417037 5.359356 4.540305 6.030269 6.169715 13 H 3.423555 2.679938 4.581783 2.344944 3.907186 14 H 2.158483 4.666239 2.625703 5.781063 5.012466 15 H 2.059478 3.901650 1.007925 5.246469 3.638439 16 H 2.052855 2.525482 1.013187 3.864248 1.946538 17 H 4.374710 1.868662 4.682706 0.976579 2.231333 11 12 13 14 15 11 H 0.000000 12 H 2.500106 0.000000 13 H 2.483542 4.294640 0.000000 14 H 4.308420 2.461396 4.956051 0.000000 15 H 5.842456 4.664369 5.453038 2.380886 0.000000 16 H 5.860025 5.425703 4.727470 3.632695 1.754771 17 H 5.719221 6.954812 3.299343 6.518384 5.679633 16 17 16 H 0.000000 17 H 4.113047 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859818 -1.521185 0.017206 2 6 0 -2.588137 -0.321062 0.008113 3 6 0 -0.476740 -1.461138 0.011751 4 6 0 -1.943835 0.902993 -0.006817 5 6 0 0.211727 -0.231162 -0.002521 6 6 0 -0.531009 0.988854 -0.015703 7 6 0 1.681305 -0.203149 0.010689 8 7 0 0.077397 2.207241 -0.042831 9 8 0 2.255406 -1.431027 -0.057744 10 8 0 2.385518 0.801730 0.069478 11 1 0 -2.371426 -2.479208 0.032855 12 1 0 -3.676129 -0.346624 0.013705 13 1 0 0.109859 -2.373981 0.021155 14 1 0 -2.520383 1.826376 -0.014529 15 1 0 -0.476628 3.047420 0.012564 16 1 0 1.087111 2.251373 0.028431 17 1 0 3.217466 -1.266572 -0.024543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2956830 1.2094837 0.7925663 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.2068163184 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -476.182344904 A.U. after 16 cycles Convg = 0.6945D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001899564 RMS 0.000559166 Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 6.99D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01285 0.01908 0.01916 0.01925 0.01979 Eigenvalues --- 0.02016 0.02022 0.02038 0.02129 0.02223 Eigenvalues --- 0.02674 0.02799 0.03029 0.03933 0.15782 Eigenvalues --- 0.15998 0.16000 0.16000 0.16004 0.16358 Eigenvalues --- 0.16770 0.21998 0.22576 0.24343 0.24969 Eigenvalues --- 0.25107 0.26811 0.36632 0.39902 0.42339 Eigenvalues --- 0.43479 0.43798 0.43874 0.44002 0.44032 Eigenvalues --- 0.44179 0.44897 0.45728 0.57289 0.61256 Eigenvalues --- 0.62265 0.65738 0.68917 0.78039 0.98888 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.09989 -0.04640 0.08619 -0.22255 0.05867 DIIS coeff's: 0.02420 Cosine: 0.800 > 0.500 Length: 1.232 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.01539291 RMS(Int)= 0.00023781 Iteration 2 RMS(Cart)= 0.00028652 RMS(Int)= 0.00003695 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003695 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65291 0.00042 0.00067 0.00010 0.00077 2.65369 R2 2.61612 0.00011 0.00023 -0.00018 0.00004 2.61616 R3 2.05259 -0.00062 -0.00061 -0.00069 -0.00130 2.05129 R4 2.61415 0.00014 -0.00015 0.00033 0.00018 2.61433 R5 2.05660 -0.00069 -0.00043 -0.00096 -0.00139 2.05521 R6 2.66380 -0.00006 0.00047 -0.00017 0.00031 2.66411 R7 2.05056 -0.00061 -0.00082 -0.00059 -0.00140 2.04916 R8 2.67483 -0.00022 0.00032 -0.00035 -0.00002 2.67481 R9 2.05720 -0.00063 -0.00036 -0.00090 -0.00125 2.05595 R10 2.69925 -0.00118 -0.00036 -0.00058 -0.00094 2.69831 R11 2.77772 -0.00190 -0.00071 -0.00331 -0.00403 2.77369 R12 2.57403 -0.00100 -0.00154 -0.00011 -0.00165 2.57238 R13 2.56471 0.00119 0.00371 0.00244 0.00615 2.57086 R14 2.32148 -0.00036 -0.00222 0.00145 -0.00078 2.32070 R15 1.90470 -0.00068 -0.00088 0.00001 -0.00087 1.90384 R16 1.91465 -0.00094 -0.00006 -0.00096 -0.00103 1.91362 R17 1.84547 -0.00176 0.00046 -0.00176 -0.00130 1.84417 A1 2.07282 0.00005 0.00022 0.00046 0.00067 2.07349 A2 2.10568 0.00000 -0.00042 0.00004 -0.00040 2.10527 A3 2.10468 -0.00005 0.00022 -0.00047 -0.00026 2.10442 A4 2.11165 -0.00005 0.00032 -0.00038 -0.00005 2.11160 A5 2.09270 0.00005 -0.00013 0.00006 -0.00008 2.09263 A6 2.07883 -0.00000 -0.00018 0.00031 0.00013 2.07895 A7 2.12449 -0.00038 -0.00088 -0.00007 -0.00094 2.12354 A8 2.09850 0.00011 0.00151 -0.00146 0.00004 2.09854 A9 2.06019 0.00027 -0.00063 0.00155 0.00091 2.06110 A10 2.11604 -0.00041 -0.00048 -0.00050 -0.00100 2.11505 A11 2.09896 0.00012 0.00082 -0.00085 -0.00005 2.09890 A12 2.06818 0.00029 -0.00029 0.00136 0.00105 2.06924 A13 2.08450 0.00028 0.00066 -0.00047 0.00019 2.08469 A14 2.09999 0.00130 0.00317 -0.00103 0.00212 2.10211 A15 2.09864 -0.00158 -0.00383 0.00152 -0.00233 2.09632 A16 2.05686 0.00051 0.00013 0.00098 0.00112 2.05798 A17 2.09464 0.00064 0.00197 -0.00191 0.00004 2.09469 A18 2.13167 -0.00115 -0.00212 0.00093 -0.00120 2.13047 A19 1.98801 0.00038 0.00240 -0.00252 -0.00016 1.98786 A20 2.20078 -0.00057 -0.00060 0.00025 -0.00038 2.20040 A21 2.09437 0.00019 -0.00180 0.00234 0.00051 2.09488 A22 2.09325 0.00043 -0.00031 0.00045 0.00024 2.09348 A23 2.07452 -0.00066 -0.00346 0.00014 -0.00321 2.07131 A24 2.10320 0.00015 0.00271 -0.00280 0.00001 2.10321 A25 1.83656 -0.00033 -0.00148 0.00175 0.00027 1.83683 D1 0.00065 -0.00004 0.00229 -0.00068 0.00162 0.00227 D2 -3.13999 -0.00001 0.00091 0.00211 0.00304 -3.13695 D3 3.13738 0.00005 -0.00079 0.00514 0.00433 -3.14147 D4 -0.00326 0.00008 -0.00216 0.00793 0.00576 0.00250 D5 0.00008 0.00001 -0.00287 0.00023 -0.00267 -0.00259 D6 3.13882 0.00007 -0.00455 0.00435 -0.00029 3.13853 D7 -3.13665 -0.00008 0.00019 -0.00560 -0.00539 3.14115 D8 0.00208 -0.00002 -0.00148 -0.00147 -0.00300 -0.00092 D9 0.00187 -0.00004 0.00176 -0.00173 0.00009 0.00196 D10 3.14076 0.00003 -0.00349 0.00458 0.00107 -3.14135 D11 -3.14067 -0.00007 0.00313 -0.00450 -0.00132 3.14119 D12 -0.00178 -0.00000 -0.00212 0.00181 -0.00034 -0.00211 D13 -0.00326 0.00010 -0.00055 0.00257 0.00200 -0.00125 D14 3.12689 0.00014 -0.00423 0.00539 0.00107 3.12796 D15 3.14113 0.00004 0.00117 -0.00146 -0.00033 3.14081 D16 -0.01191 0.00008 -0.00251 0.00136 -0.00126 -0.01317 D17 -0.00494 0.00014 -0.00523 0.00444 -0.00077 -0.00571 D18 3.13103 0.00000 -0.01010 0.00491 -0.00519 3.12584 D19 3.13931 0.00008 0.00004 -0.00176 -0.00173 3.13757 D20 -0.00791 -0.00006 -0.00482 -0.00130 -0.00616 -0.01407 D21 0.00556 -0.00017 0.00456 -0.00480 -0.00025 0.00531 D22 -3.13029 -0.00004 0.00957 -0.00527 0.00427 -3.12602 D23 -3.12459 -0.00023 0.00832 -0.00760 0.00065 -3.12394 D24 0.02275 -0.00010 0.01333 -0.00807 0.00517 0.02792 D25 0.07616 -0.00077 -0.02281 -0.02132 -0.04415 0.03201 D26 -3.07191 -0.00025 -0.01854 -0.00890 -0.02745 -3.09936 D27 -3.07698 -0.00072 -0.02660 -0.01849 -0.04508 -3.12205 D28 0.05814 -0.00019 -0.02233 -0.00607 -0.02837 0.02977 D29 0.07923 0.00040 0.00419 0.01783 0.02207 0.10130 D30 3.05442 -0.00007 0.00050 0.00263 0.00315 3.05757 D31 -3.06823 0.00026 -0.00082 0.01832 0.01747 -3.05077 D32 -0.09305 -0.00021 -0.00452 0.00311 -0.00146 -0.09450 D33 -3.12478 0.00005 0.00165 -0.00200 -0.00036 -3.12514 D34 0.02286 -0.00044 -0.00240 -0.01357 -0.01595 0.00691 Item Value Threshold Converged? Maximum Force 0.001900 0.002500 YES RMS Force 0.000559 0.001667 YES Maximum Displacement 0.073159 0.010000 NO RMS Displacement 0.015435 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404271 0.000000 3 C 1.384413 2.400386 0.000000 4 C 2.426156 1.383444 2.783631 0.000000 5 C 2.439980 2.801316 1.409784 2.436118 0.000000 6 C 2.839296 2.438284 2.450598 1.415449 1.427885 7 C 3.777234 4.268958 2.497736 3.787267 1.467774 8 N 4.200225 3.673042 3.708912 2.405041 2.440430 9 O 4.117524 4.970831 2.733574 4.806111 2.371261 10 O 4.837491 5.095208 3.648741 4.325583 2.405254 11 H 1.085496 2.168696 2.150277 3.408942 3.423545 12 H 2.162719 1.087570 3.387912 2.135627 3.888857 13 H 2.145797 3.390315 1.084370 3.867909 2.145482 14 H 3.412052 2.148126 3.871589 1.087962 3.420154 15 H 4.772270 3.975462 4.507120 2.598438 3.347588 16 H 4.782186 4.482725 4.023252 3.315249 2.626869 17 H 5.084098 5.882395 3.699760 5.598647 3.178864 6 7 8 9 10 6 C 0.000000 7 C 2.509184 0.000000 8 N 1.361244 2.889445 0.000000 9 O 3.691369 1.360440 4.239269 0.000000 10 O 2.917501 1.228064 2.694419 2.243000 0.000000 11 H 3.924786 4.647188 5.285656 4.745161 5.777225 12 H 3.415993 5.356496 4.539026 6.030812 6.164864 13 H 3.422993 2.681958 4.579886 2.345692 3.909539 14 H 2.158593 4.662529 2.626056 5.782151 5.005541 15 H 2.058450 3.893814 1.007466 5.243378 3.625981 16 H 2.049735 2.515258 1.012644 3.857791 1.933032 17 H 4.373643 1.871167 4.679482 0.975893 2.234886 11 12 13 14 15 11 H 0.000000 12 H 2.499350 0.000000 13 H 2.482632 4.293817 0.000000 14 H 4.307436 2.460866 4.955869 0.000000 15 H 5.840753 4.664725 5.450829 2.382958 0.000000 16 H 5.854371 5.422420 4.721773 3.632259 1.753904 17 H 5.719588 6.954292 3.301075 6.517568 5.673936 16 17 16 H 0.000000 17 H 4.105020 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860636 -1.519855 0.006801 2 6 0 -2.588092 -0.318699 0.009554 3 6 0 -0.477455 -1.461924 -0.000458 4 6 0 -1.942611 0.904912 0.002442 5 6 0 0.211831 -0.232162 -0.008222 6 6 0 -0.529665 0.988098 -0.010207 7 6 0 1.679265 -0.202067 0.001439 8 7 0 0.080659 2.204587 -0.035568 9 8 0 2.255893 -1.434036 -0.021985 10 8 0 2.381664 0.804633 0.037933 11 1 0 -2.373167 -2.476717 0.012302 12 1 0 -3.675335 -0.343397 0.019621 13 1 0 0.107355 -2.375082 0.000156 14 1 0 -2.517979 1.828278 0.004903 15 1 0 -0.469400 3.044979 0.042943 16 1 0 1.090422 2.243123 0.030320 17 1 0 3.217213 -1.267890 0.003043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2970702 1.2109089 0.7930567 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.3603040420 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -476.182424139 A.U. after 12 cycles Convg = 0.6234D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001206099 RMS 0.000252999 Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 8.32D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00793 0.01904 0.01922 0.01932 0.01985 Eigenvalues --- 0.02018 0.02022 0.02043 0.02102 0.02205 Eigenvalues --- 0.02636 0.03034 0.03690 0.03895 0.15801 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16353 Eigenvalues --- 0.17110 0.22009 0.22602 0.24343 0.24977 Eigenvalues --- 0.25298 0.26876 0.36590 0.39910 0.42028 Eigenvalues --- 0.42515 0.43730 0.43805 0.43951 0.44020 Eigenvalues --- 0.44157 0.44832 0.45424 0.56757 0.61288 Eigenvalues --- 0.62491 0.64496 0.74432 0.79086 0.98818 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.90494 0.25449 -0.07853 -0.01436 -0.07890 DIIS coeff's: -0.01115 0.02352 Cosine: 0.899 > 0.500 Length: 0.846 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00717914 RMS(Int)= 0.00007324 Iteration 2 RMS(Cart)= 0.00007015 RMS(Int)= 0.00001773 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001773 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65369 0.00008 0.00016 0.00021 0.00038 2.65406 R2 2.61616 -0.00009 0.00017 -0.00033 -0.00016 2.61600 R3 2.05129 -0.00014 -0.00050 -0.00010 -0.00060 2.05069 R4 2.61433 -0.00006 -0.00003 -0.00001 -0.00005 2.61428 R5 2.05521 -0.00020 -0.00038 -0.00033 -0.00071 2.05450 R6 2.66411 0.00002 0.00035 -0.00004 0.00031 2.66442 R7 2.04916 -0.00012 -0.00064 -0.00002 -0.00066 2.04851 R8 2.67481 -0.00004 0.00014 -0.00005 0.00009 2.67490 R9 2.05595 -0.00021 -0.00033 -0.00038 -0.00071 2.05524 R10 2.69831 -0.00007 0.00002 -0.00028 -0.00026 2.69805 R11 2.77369 -0.00057 -0.00026 -0.00202 -0.00228 2.77141 R12 2.57238 -0.00002 -0.00085 0.00034 -0.00052 2.57186 R13 2.57086 -0.00106 0.00198 0.00023 0.00221 2.57307 R14 2.32070 0.00009 -0.00182 0.00159 -0.00023 2.32048 R15 1.90384 -0.00020 -0.00098 0.00053 -0.00045 1.90339 R16 1.91362 -0.00034 -0.00058 0.00006 -0.00053 1.91309 R17 1.84417 -0.00121 -0.00012 -0.00125 -0.00138 1.84280 A1 2.07349 0.00000 0.00002 0.00023 0.00025 2.07374 A2 2.10527 0.00002 -0.00024 0.00014 -0.00010 2.10518 A3 2.10442 -0.00002 0.00022 -0.00037 -0.00015 2.10427 A4 2.11160 0.00002 0.00007 -0.00005 0.00002 2.11162 A5 2.09263 0.00000 -0.00009 0.00003 -0.00006 2.09257 A6 2.07895 -0.00002 0.00002 0.00002 0.00004 2.07899 A7 2.12354 -0.00000 -0.00024 -0.00001 -0.00025 2.12329 A8 2.09854 -0.00002 0.00081 -0.00092 -0.00011 2.09844 A9 2.06110 0.00003 -0.00057 0.00092 0.00035 2.06146 A10 2.11505 -0.00007 0.00008 -0.00049 -0.00042 2.11462 A11 2.09890 0.00003 0.00040 -0.00039 0.00001 2.09891 A12 2.06924 0.00004 -0.00046 0.00088 0.00041 2.06965 A13 2.08469 -0.00004 0.00024 -0.00034 -0.00012 2.08457 A14 2.10211 0.00017 0.00114 0.00004 0.00118 2.10329 A15 2.09632 -0.00013 -0.00139 0.00034 -0.00105 2.09526 A16 2.05798 0.00009 -0.00015 0.00068 0.00051 2.05850 A17 2.09469 0.00004 0.00056 -0.00046 0.00010 2.09479 A18 2.13047 -0.00014 -0.00040 -0.00024 -0.00064 2.12983 A19 1.98786 0.00011 0.00104 -0.00071 0.00031 1.98816 A20 2.20040 0.00045 0.00047 0.00059 0.00104 2.20144 A21 2.09488 -0.00056 -0.00151 0.00023 -0.00130 2.09358 A22 2.09348 0.00014 -0.00069 0.00066 -0.00009 2.09339 A23 2.07131 -0.00022 -0.00036 -0.00184 -0.00226 2.06905 A24 2.10321 0.00002 0.00078 -0.00111 -0.00040 2.10281 A25 1.83683 -0.00050 -0.00130 -0.00048 -0.00178 1.83506 D1 0.00227 -0.00002 0.00179 -0.00090 0.00090 0.00317 D2 -3.13695 -0.00006 0.00150 -0.00201 -0.00050 -3.13745 D3 -3.14147 0.00000 -0.00006 0.00192 0.00185 -3.13961 D4 0.00250 -0.00003 -0.00034 0.00080 0.00046 0.00296 D5 -0.00259 0.00006 -0.00194 0.00268 0.00074 -0.00185 D6 3.13853 0.00000 -0.00253 0.00112 -0.00144 3.13708 D7 3.14115 0.00004 -0.00009 -0.00013 -0.00022 3.14093 D8 -0.00092 -0.00002 -0.00069 -0.00169 -0.00240 -0.00332 D9 0.00196 -0.00004 0.00136 -0.00219 -0.00081 0.00115 D10 -3.14135 -0.00005 -0.00084 -0.00125 -0.00211 3.13973 D11 3.14119 0.00000 0.00165 -0.00109 0.00058 -3.14141 D12 -0.00211 -0.00001 -0.00056 -0.00015 -0.00072 -0.00284 D13 -0.00125 -0.00004 -0.00102 -0.00139 -0.00243 -0.00368 D14 3.12796 0.00001 -0.00363 0.00223 -0.00143 3.12653 D15 3.14081 0.00001 -0.00042 0.00014 -0.00029 3.14052 D16 -0.01317 0.00007 -0.00302 0.00376 0.00070 -0.01247 D17 -0.00571 0.00005 -0.00429 0.00341 -0.00088 -0.00658 D18 3.12584 -0.00000 -0.00393 0.00015 -0.00378 3.12205 D19 3.13757 0.00006 -0.00209 0.00249 0.00040 3.13797 D20 -0.01407 0.00001 -0.00172 -0.00077 -0.00251 -0.01657 D21 0.00531 -0.00001 0.00408 -0.00164 0.00244 0.00775 D22 -3.12602 0.00004 0.00373 0.00170 0.00541 -3.12061 D23 -3.12394 -0.00007 0.00670 -0.00525 0.00144 -3.12250 D24 0.02792 -0.00002 0.00635 -0.00191 0.00440 0.03232 D25 0.03201 0.00009 -0.01066 -0.00351 -0.01418 0.01783 D26 -3.09936 -0.00043 -0.01189 -0.01528 -0.02717 -3.12653 D27 -3.12205 0.00015 -0.01331 0.00013 -0.01317 -3.13522 D28 0.02977 -0.00037 -0.01454 -0.01163 -0.02617 0.00360 D29 0.10130 0.00032 0.00103 0.01703 0.01807 0.11938 D30 3.05757 -0.00003 -0.00101 0.00309 0.00211 3.05967 D31 -3.05077 0.00026 0.00143 0.01364 0.01505 -3.03572 D32 -0.09450 -0.00008 -0.00061 -0.00030 -0.00092 -0.09542 D33 -3.12514 -0.00039 -0.00079 -0.01159 -0.01237 -3.13751 D34 0.00691 0.00010 0.00037 -0.00061 -0.00024 0.00666 Item Value Threshold Converged? Maximum Force 0.001206 0.002500 YES RMS Force 0.000253 0.001667 YES Maximum Displacement 0.042447 0.010000 NO RMS Displacement 0.007175 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404470 0.000000 3 C 1.384330 2.400662 0.000000 4 C 2.426323 1.383420 2.784102 0.000000 5 C 2.439883 2.801416 1.409951 2.436419 0.000000 6 C 2.838911 2.438013 2.450539 1.415497 1.427749 7 C 3.776598 4.267853 2.497669 3.785824 1.466568 8 N 4.199528 3.672631 3.708336 2.404918 2.439638 9 O 4.118444 4.971608 2.734564 4.806605 2.371434 10 O 4.837226 5.094368 3.649074 4.324257 2.404678 11 H 1.085179 2.168552 2.149850 3.408749 3.423164 12 H 2.162553 1.087195 3.387742 2.135318 3.888583 13 H 2.145369 3.390194 1.084022 3.868033 2.145570 14 H 3.411884 2.147799 3.871686 1.087588 3.420147 15 H 4.771936 3.975770 4.506373 2.598954 3.346219 16 H 4.779480 4.480855 4.020312 3.314080 2.623604 17 H 5.084224 5.881703 3.700004 5.597030 3.177277 6 7 8 9 10 6 C 0.000000 7 C 2.507256 0.000000 8 N 1.360970 2.886530 0.000000 9 O 3.691198 1.361609 4.237934 0.000000 10 O 2.915831 1.227943 2.690970 2.243086 0.000000 11 H 3.924081 4.646639 5.284629 4.746133 5.777017 12 H 3.415484 5.355013 4.538533 6.031240 6.163646 13 H 3.422754 2.683003 4.579137 2.347549 3.910805 14 H 2.158589 4.660652 2.626337 5.782192 5.003697 15 H 2.057957 3.889561 1.007231 5.240541 3.621194 16 H 2.047925 2.509781 1.012364 3.853233 1.927745 17 H 4.371141 1.870442 4.675204 0.975165 2.232799 11 12 13 14 15 11 H 0.000000 12 H 2.499055 0.000000 13 H 2.481978 4.293242 0.000000 14 H 4.306942 2.460514 4.955621 0.000000 15 H 5.840183 4.665357 5.449646 2.384712 0.000000 16 H 5.851308 5.420653 4.718595 3.632109 1.753257 17 H 5.720314 6.953334 3.303123 6.515263 5.667966 16 17 16 H 0.000000 17 H 4.097802 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861684 -1.518780 0.001133 2 6 0 -2.588336 -0.316927 0.008986 3 6 0 -0.478528 -1.462208 -0.005873 4 6 0 -1.941977 0.906209 0.006011 5 6 0 0.211768 -0.232798 -0.007523 6 6 0 -0.528889 0.987814 -0.006421 7 6 0 1.677970 -0.202143 0.004043 8 7 0 0.082800 2.203305 -0.032126 9 8 0 2.255900 -1.434972 -0.006321 10 8 0 2.381064 0.804479 0.018731 11 1 0 -2.374888 -2.474936 0.001672 12 1 0 -3.675225 -0.340899 0.018467 13 1 0 0.105088 -2.375713 -0.007782 14 1 0 -2.516476 1.829670 0.010421 15 1 0 -0.464523 3.043638 0.061636 16 1 0 1.092515 2.238236 0.032173 17 1 0 3.216258 -1.266198 0.006877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2983324 1.2111733 0.7932545 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.4319081049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -476.182439794 A.U. after 11 cycles Convg = 0.7285D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001682818 RMS 0.000257511 Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.94D-01 RLast= 5.14D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00652 0.01901 0.01922 0.01932 0.01983 Eigenvalues --- 0.02017 0.02021 0.02044 0.02087 0.02189 Eigenvalues --- 0.02719 0.03043 0.03873 0.05350 0.15774 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16349 Eigenvalues --- 0.17007 0.22009 0.22621 0.24351 0.25010 Eigenvalues --- 0.25190 0.26888 0.36581 0.39911 0.41958 Eigenvalues --- 0.42500 0.43746 0.43804 0.43951 0.44020 Eigenvalues --- 0.44159 0.44855 0.45349 0.57239 0.61292 Eigenvalues --- 0.62692 0.64685 0.73556 0.84803 0.99060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.84108 0.32103 -0.21441 0.03954 0.00155 DIIS coeff's: 0.01309 -0.00591 0.00404 Cosine: 0.982 > 0.500 Length: 0.939 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00220884 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65406 -0.00005 0.00003 -0.00004 -0.00001 2.65405 R2 2.61600 -0.00011 0.00010 -0.00026 -0.00015 2.61585 R3 2.05069 0.00008 -0.00044 0.00035 -0.00009 2.05060 R4 2.61428 -0.00009 0.00009 -0.00015 -0.00006 2.61422 R5 2.05450 0.00006 -0.00046 0.00029 -0.00017 2.05433 R6 2.66442 -0.00003 -0.00002 0.00010 0.00008 2.66450 R7 2.04851 0.00012 -0.00040 0.00036 -0.00004 2.04847 R8 2.67490 -0.00001 -0.00005 0.00006 0.00001 2.67491 R9 2.05524 0.00002 -0.00044 0.00020 -0.00023 2.05501 R10 2.69805 0.00033 0.00018 -0.00000 0.00018 2.69823 R11 2.77141 0.00007 -0.00054 -0.00012 -0.00066 2.77075 R12 2.57186 0.00040 -0.00043 0.00084 0.00041 2.57227 R13 2.57307 -0.00168 -0.00070 -0.00069 -0.00139 2.57168 R14 2.32048 0.00033 -0.00005 0.00040 0.00036 2.32084 R15 1.90339 0.00006 -0.00046 0.00032 -0.00014 1.90325 R16 1.91309 0.00001 -0.00056 0.00035 -0.00022 1.91287 R17 1.84280 -0.00052 -0.00063 -0.00047 -0.00110 1.84169 A1 2.07374 -0.00002 0.00008 -0.00015 -0.00006 2.07368 A2 2.10518 0.00002 -0.00003 0.00015 0.00012 2.10529 A3 2.10427 -0.00001 -0.00005 -0.00000 -0.00006 2.10421 A4 2.11162 0.00003 -0.00004 0.00004 0.00001 2.11163 A5 2.09257 -0.00001 0.00002 -0.00003 -0.00001 2.09256 A6 2.07899 -0.00002 0.00002 -0.00001 0.00001 2.07900 A7 2.12329 0.00011 0.00000 0.00021 0.00021 2.12350 A8 2.09844 -0.00004 -0.00016 -0.00006 -0.00023 2.09821 A9 2.06146 -0.00007 0.00016 -0.00015 0.00001 2.06147 A10 2.11462 0.00006 -0.00008 0.00013 0.00005 2.11467 A11 2.09891 -0.00001 -0.00012 0.00009 -0.00003 2.09888 A12 2.06965 -0.00005 0.00020 -0.00022 -0.00002 2.06963 A13 2.08457 -0.00010 -0.00014 -0.00008 -0.00022 2.08435 A14 2.10329 -0.00039 -0.00055 0.00026 -0.00029 2.10300 A15 2.09526 0.00049 0.00069 -0.00017 0.00052 2.09578 A16 2.05850 -0.00009 0.00018 -0.00016 0.00002 2.05852 A17 2.09479 -0.00022 -0.00061 0.00041 -0.00020 2.09458 A18 2.12983 0.00030 0.00043 -0.00025 0.00017 2.13000 A19 1.98816 -0.00009 0.00008 0.00016 0.00025 1.98841 A20 2.20144 0.00052 0.00023 0.00075 0.00098 2.20242 A21 2.09358 -0.00043 -0.00033 -0.00091 -0.00123 2.09234 A22 2.09339 -0.00002 0.00014 -0.00054 -0.00042 2.09298 A23 2.06905 0.00004 -0.00022 -0.00025 -0.00048 2.06856 A24 2.10281 -0.00007 0.00013 -0.00114 -0.00103 2.10178 A25 1.83506 -0.00025 0.00083 -0.00205 -0.00122 1.83384 D1 0.00317 0.00000 -0.00029 0.00060 0.00030 0.00347 D2 -3.13745 -0.00002 0.00005 -0.00104 -0.00099 -3.13844 D3 -3.13961 -0.00001 0.00021 -0.00019 0.00002 -3.13959 D4 0.00296 -0.00003 0.00056 -0.00183 -0.00127 0.00169 D5 -0.00185 0.00000 -0.00005 0.00033 0.00028 -0.00157 D6 3.13708 -0.00000 0.00060 -0.00123 -0.00063 3.13645 D7 3.14093 0.00001 -0.00055 0.00112 0.00056 3.14149 D8 -0.00332 0.00001 0.00009 -0.00044 -0.00035 -0.00367 D9 0.00115 -0.00001 -0.00017 -0.00024 -0.00041 0.00074 D10 3.13973 -0.00003 0.00041 -0.00223 -0.00182 3.13791 D11 -3.14141 0.00002 -0.00051 0.00138 0.00087 -3.14054 D12 -0.00284 -0.00001 0.00007 -0.00061 -0.00054 -0.00337 D13 -0.00368 0.00000 0.00084 -0.00158 -0.00074 -0.00442 D14 3.12653 0.00002 0.00112 -0.00120 -0.00008 3.12644 D15 3.14052 0.00001 0.00020 -0.00005 0.00015 3.14067 D16 -0.01247 0.00002 0.00048 0.00032 0.00081 -0.01165 D17 -0.00658 0.00001 0.00094 -0.00100 -0.00006 -0.00665 D18 3.12205 -0.00000 0.00033 -0.00124 -0.00091 3.12114 D19 3.13797 0.00003 0.00037 0.00096 0.00133 3.13930 D20 -0.01657 0.00002 -0.00024 0.00071 0.00048 -0.01610 D21 0.00775 -0.00001 -0.00125 0.00188 0.00062 0.00837 D22 -3.12061 0.00001 -0.00063 0.00212 0.00149 -3.11912 D23 -3.12250 -0.00002 -0.00153 0.00150 -0.00003 -3.12253 D24 0.03232 0.00000 -0.00091 0.00174 0.00084 0.03316 D25 0.01783 -0.00016 -0.00236 -0.00287 -0.00523 0.01260 D26 -3.12653 0.00025 0.00236 -0.00084 0.00153 -3.12501 D27 -3.13522 -0.00015 -0.00207 -0.00249 -0.00457 -3.13979 D28 0.00360 0.00026 0.00265 -0.00046 0.00219 0.00579 D29 0.11938 0.00025 -0.00008 0.01146 0.01138 0.13075 D30 3.05967 -0.00001 0.00018 0.00062 0.00081 3.06048 D31 -3.03572 0.00023 -0.00072 0.01121 0.01049 -3.02522 D32 -0.09542 -0.00003 -0.00045 0.00037 -0.00008 -0.09550 D33 -3.13751 0.00012 0.00222 -0.00220 0.00002 -3.13749 D34 0.00666 -0.00027 -0.00218 -0.00409 -0.00627 0.00039 Item Value Threshold Converged? Maximum Force 0.001683 0.002500 YES RMS Force 0.000258 0.001667 YES Maximum Displacement 0.012891 0.010000 NO RMS Displacement 0.002208 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404462 0.000000 3 C 1.384249 2.400542 0.000000 4 C 2.426292 1.383387 2.783971 0.000000 5 C 2.439994 2.801532 1.409994 2.436519 0.000000 6 C 2.838940 2.438022 2.450499 1.415502 1.427844 7 C 3.776176 4.267617 2.497195 3.785816 1.466219 8 N 4.199753 3.672727 3.708605 2.404967 2.440026 9 O 4.117623 4.970827 2.733842 4.805956 2.370723 10 O 4.837665 5.095320 3.649202 4.325632 2.405120 11 H 1.085131 2.168577 2.149703 3.408717 3.423176 12 H 2.162466 1.087106 3.387543 2.135220 3.888612 13 H 2.145144 3.389991 1.084003 3.867884 2.145601 14 H 3.411725 2.147649 3.871430 1.087464 3.420127 15 H 4.771831 3.975805 4.506075 2.599115 3.345971 16 H 4.779415 4.480690 4.020294 3.313882 2.623576 17 H 5.082720 5.880042 3.698599 5.595313 3.175480 6 7 8 9 10 6 C 0.000000 7 C 2.507409 0.000000 8 N 1.361186 2.887406 0.000000 9 O 3.690728 1.360876 4.238138 0.000000 10 O 2.917279 1.228133 2.693343 2.241805 0.000000 11 H 3.924064 4.646030 5.284806 4.745174 5.777150 12 H 3.415406 5.354693 4.538484 6.030355 6.164576 13 H 3.422751 2.682500 4.579511 2.346980 3.910498 14 H 2.158479 4.660664 2.626164 5.781494 5.005264 15 H 2.057853 3.889586 1.007158 5.239761 3.622699 16 H 2.047739 2.510570 1.012248 3.853313 1.930056 17 H 4.369477 1.868560 4.674099 0.974583 2.229611 11 12 13 14 15 11 H 0.000000 12 H 2.499078 0.000000 13 H 2.481599 4.292937 0.000000 14 H 4.306806 2.460355 4.955348 0.000000 15 H 5.840048 4.665423 5.449335 2.385175 0.000000 16 H 5.851190 5.420392 4.718731 3.631833 1.752575 17 H 5.718834 6.951598 3.302171 6.513457 5.665879 16 17 16 H 0.000000 17 H 4.096619 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861428 -1.518901 0.000672 2 6 0 -2.588266 -0.317180 0.010005 3 6 0 -0.478372 -1.462014 -0.007472 4 6 0 -1.942135 0.906040 0.006996 5 6 0 0.211927 -0.232555 -0.008497 6 6 0 -0.529070 0.987960 -0.006467 7 6 0 1.677797 -0.202319 0.001935 8 7 0 0.082173 2.203893 -0.033259 9 8 0 2.255329 -1.434557 -0.003550 10 8 0 2.382267 0.803542 0.018543 11 1 0 -2.374336 -2.475161 0.001229 12 1 0 -3.675062 -0.341346 0.019464 13 1 0 0.105236 -2.375501 -0.009939 14 1 0 -2.516761 1.829278 0.010852 15 1 0 -0.464564 3.043368 0.070312 16 1 0 1.091865 2.238762 0.029619 17 1 0 3.214927 -1.264727 0.008295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2984344 1.2111022 0.7932416 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.4433257783 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) SCF Done: E(RB+HF-LYP) = -476.182449845 A.U. after 9 cycles Convg = 0.5709D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001037499 RMS 0.000145504 Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 1.90D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00621 0.01629 0.01911 0.01924 0.01939 Eigenvalues --- 0.01993 0.02018 0.02026 0.02049 0.02175 Eigenvalues --- 0.02346 0.03175 0.03953 0.07030 0.15702 Eigenvalues --- 0.15999 0.16000 0.16002 0.16023 0.16327 Eigenvalues --- 0.17117 0.21998 0.22628 0.24320 0.24953 Eigenvalues --- 0.25397 0.26896 0.36656 0.39910 0.42416 Eigenvalues --- 0.43633 0.43802 0.43938 0.44008 0.44135 Eigenvalues --- 0.44473 0.44981 0.46097 0.56738 0.61214 Eigenvalues --- 0.62361 0.65349 0.67285 0.80472 0.99316 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.69328 -0.42802 -0.28235 -0.03985 0.02070 DIIS coeff's: 0.01188 0.03378 -0.00548 -0.00396 Cosine: 0.951 > 0.500 Length: 1.124 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00363680 RMS(Int)= 0.00004365 Iteration 2 RMS(Cart)= 0.00003466 RMS(Int)= 0.00002726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002726 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65405 -0.00002 0.00001 0.00004 0.00005 2.65410 R2 2.61585 -0.00004 -0.00015 0.00002 -0.00013 2.61572 R3 2.05060 0.00011 -0.00016 0.00014 -0.00002 2.05058 R4 2.61422 -0.00005 -0.00001 -0.00007 -0.00008 2.61414 R5 2.05433 0.00012 -0.00029 0.00021 -0.00008 2.05426 R6 2.66450 -0.00005 -0.00000 -0.00003 -0.00004 2.66447 R7 2.04847 0.00014 -0.00008 0.00018 0.00010 2.04857 R8 2.67491 -0.00004 -0.00007 -0.00010 -0.00017 2.67474 R9 2.05501 0.00011 -0.00035 0.00020 -0.00015 2.05486 R10 2.69823 0.00011 -0.00001 0.00016 0.00015 2.69839 R11 2.77075 0.00021 -0.00095 0.00037 -0.00058 2.77017 R12 2.57227 0.00030 0.00036 0.00039 0.00075 2.57302 R13 2.57168 -0.00104 -0.00187 -0.00076 -0.00263 2.56905 R14 2.32084 0.00023 0.00068 -0.00007 0.00061 2.32145 R15 1.90325 0.00015 -0.00011 0.00008 -0.00003 1.90322 R16 1.91287 0.00016 -0.00036 0.00027 -0.00009 1.91279 R17 1.84169 0.00005 -0.00139 0.00020 -0.00119 1.84051 A1 2.07368 -0.00001 -0.00002 -0.00001 -0.00003 2.07364 A2 2.10529 0.00001 0.00017 -0.00004 0.00012 2.10542 A3 2.10421 -0.00000 -0.00015 0.00006 -0.00009 2.10412 A4 2.11163 0.00002 -0.00001 0.00005 0.00004 2.11167 A5 2.09256 -0.00000 0.00003 -0.00000 0.00002 2.09258 A6 2.07900 -0.00001 -0.00001 -0.00005 -0.00006 2.07894 A7 2.12350 0.00002 0.00017 -0.00009 0.00008 2.12359 A8 2.09821 0.00002 -0.00043 0.00041 -0.00002 2.09819 A9 2.06147 -0.00004 0.00026 -0.00032 -0.00006 2.06141 A10 2.11467 0.00002 -0.00010 0.00005 -0.00005 2.11462 A11 2.09888 0.00001 -0.00012 0.00022 0.00011 2.09899 A12 2.06963 -0.00003 0.00021 -0.00027 -0.00006 2.06956 A13 2.08435 -0.00001 -0.00026 0.00011 -0.00014 2.08421 A14 2.10300 -0.00018 -0.00023 -0.00027 -0.00050 2.10251 A15 2.09578 0.00019 0.00050 0.00015 0.00065 2.09643 A16 2.05852 -0.00004 0.00021 -0.00011 0.00010 2.05862 A17 2.09458 -0.00006 -0.00025 0.00003 -0.00023 2.09436 A18 2.13000 0.00010 0.00003 0.00009 0.00011 2.13011 A19 1.98841 -0.00002 0.00008 0.00058 0.00065 1.98906 A20 2.20242 0.00006 0.00089 -0.00049 0.00040 2.20282 A21 2.09234 -0.00004 -0.00096 -0.00009 -0.00105 2.09129 A22 2.09298 -0.00002 -0.00002 -0.00118 -0.00133 2.09164 A23 2.06856 -0.00000 -0.00071 -0.00102 -0.00186 2.06670 A24 2.10178 -0.00004 -0.00112 -0.00092 -0.00218 2.09960 A25 1.83384 -0.00001 -0.00118 0.00079 -0.00039 1.83345 D1 0.00347 -0.00001 -0.00050 0.00018 -0.00032 0.00315 D2 -3.13844 -0.00000 -0.00164 0.00068 -0.00097 -3.13941 D3 -3.13959 -0.00001 0.00025 -0.00060 -0.00034 -3.13994 D4 0.00169 -0.00001 -0.00089 -0.00010 -0.00099 0.00069 D5 -0.00157 0.00001 0.00136 -0.00078 0.00058 -0.00099 D6 3.13645 0.00002 0.00040 0.00026 0.00067 3.13712 D7 3.14149 0.00001 0.00062 -0.00001 0.00061 -3.14109 D8 -0.00367 0.00002 -0.00035 0.00104 0.00069 -0.00298 D9 0.00074 0.00000 -0.00108 0.00075 -0.00034 0.00040 D10 3.13791 0.00000 -0.00139 0.00001 -0.00138 3.13653 D11 -3.14054 -0.00000 0.00005 0.00025 0.00030 -3.14024 D12 -0.00337 -0.00000 -0.00026 -0.00048 -0.00074 -0.00411 D13 -0.00442 0.00000 -0.00065 0.00046 -0.00018 -0.00460 D14 3.12644 0.00001 0.00126 -0.00033 0.00095 3.12739 D15 3.14067 -0.00001 0.00029 -0.00056 -0.00027 3.14040 D16 -0.01165 0.00000 0.00220 -0.00135 0.00086 -0.01079 D17 -0.00665 0.00001 0.00178 -0.00104 0.00073 -0.00591 D18 3.12114 0.00001 0.00064 -0.00098 -0.00034 3.12081 D19 3.13930 0.00001 0.00207 -0.00032 0.00175 3.14105 D20 -0.01610 0.00001 0.00092 -0.00025 0.00068 -0.01542 D21 0.00837 -0.00001 -0.00092 0.00045 -0.00047 0.00790 D22 -3.11912 -0.00001 0.00024 0.00038 0.00063 -3.11849 D23 -3.12253 -0.00002 -0.00283 0.00123 -0.00159 -3.12413 D24 0.03316 -0.00002 -0.00168 0.00117 -0.00049 0.03266 D25 0.01260 0.00006 -0.00166 -0.00078 -0.00244 0.01016 D26 -3.12501 0.00002 -0.00076 -0.00060 -0.00136 -3.12636 D27 -3.13979 0.00007 0.00027 -0.00157 -0.00131 -3.14110 D28 0.00579 0.00002 0.00117 -0.00139 -0.00022 0.00557 D29 0.13075 0.00020 0.01084 0.01094 0.02177 0.15252 D30 3.06048 -0.00012 0.00057 -0.00561 -0.00503 3.05545 D31 -3.02522 0.00020 0.00965 0.01101 0.02065 -3.00457 D32 -0.09550 -0.00012 -0.00062 -0.00554 -0.00615 -0.10164 D33 -3.13749 -0.00004 -0.00280 -0.00080 -0.00360 -3.14109 D34 0.00039 -0.00000 -0.00363 -0.00098 -0.00461 -0.00422 Item Value Threshold Converged? Maximum Force 0.001037 0.002500 YES RMS Force 0.000146 0.001667 YES Maximum Displacement 0.024193 0.010000 NO RMS Displacement 0.003638 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404487 0.000000 3 C 1.384181 2.400483 0.000000 4 C 2.426304 1.383344 2.783950 0.000000 5 C 2.439974 2.801528 1.409975 2.436586 0.000000 6 C 2.838853 2.437873 2.450450 1.415413 1.427924 7 C 3.775609 4.267314 2.496557 3.785860 1.465913 8 N 4.200052 3.672860 3.708996 2.405073 2.440516 9 O 4.116846 4.969973 2.733131 4.805116 2.369814 10 O 4.837825 5.095899 3.649131 4.326604 2.405362 11 H 1.085118 2.168665 2.149575 3.408752 3.423096 12 H 2.162468 1.087066 3.387454 2.135110 3.888568 13 H 2.145112 3.389987 1.084055 3.867916 2.145588 14 H 3.411698 2.147607 3.871326 1.087383 3.420088 15 H 4.771254 3.975605 4.505179 2.599218 3.345073 16 H 4.778384 4.479730 4.019279 3.313108 2.622624 17 H 5.081314 5.878497 3.697253 5.593728 3.173824 6 7 8 9 10 6 C 0.000000 7 C 2.507679 0.000000 8 N 1.361583 2.888443 0.000000 9 O 3.689944 1.359484 4.237857 0.000000 10 O 2.918361 1.228456 2.695127 2.240175 0.000000 11 H 3.923965 4.645281 5.285094 4.744398 5.777082 12 H 3.415203 5.354357 4.538487 6.029482 6.165171 13 H 3.422765 2.681671 4.579972 2.346484 3.910008 14 H 2.158293 4.660737 2.625948 5.780551 5.006343 15 H 2.057427 3.888965 1.007141 5.237699 3.622989 16 H 2.046958 2.510640 1.012203 3.851981 1.931316 17 H 4.367920 1.866647 4.672968 0.973955 2.226822 11 12 13 14 15 11 H 0.000000 12 H 2.499212 0.000000 13 H 2.481442 4.292907 0.000000 14 H 4.306839 2.460295 4.955296 0.000000 15 H 5.839466 4.665406 5.448333 2.385961 0.000000 16 H 5.850116 5.419435 4.717783 3.631192 1.751428 17 H 5.717485 6.950044 3.301112 6.511757 5.663034 16 17 16 H 0.000000 17 H 4.094719 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861232 -1.518918 0.000992 2 6 0 -2.588177 -0.317225 0.009386 3 6 0 -0.478250 -1.461890 -0.006990 4 6 0 -1.942206 0.906029 0.006005 5 6 0 0.212013 -0.232432 -0.008066 6 6 0 -0.529226 0.988030 -0.006487 7 6 0 1.677598 -0.202902 0.001343 8 7 0 0.081852 2.204472 -0.034079 9 8 0 2.254733 -1.433796 -0.001941 10 8 0 2.383149 0.802620 0.016475 11 1 0 -2.373942 -2.475270 0.002157 12 1 0 -3.674941 -0.341444 0.017789 13 1 0 0.105462 -2.375373 -0.009368 14 1 0 -2.516804 1.829195 0.007837 15 1 0 -0.463773 3.042282 0.087161 16 1 0 1.091199 2.238077 0.034077 17 1 0 3.213656 -1.263506 0.005534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2987907 1.2111192 0.7932953 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.4748075215 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -476.182459120 A.U. after 10 cycles Convg = 0.7964D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000656229 RMS 0.000126274 Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 3.23D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00369 0.01208 0.01911 0.01923 0.01948 Eigenvalues --- 0.01994 0.02017 0.02025 0.02053 0.02242 Eigenvalues --- 0.02491 0.03155 0.04096 0.06955 0.15732 Eigenvalues --- 0.15999 0.16000 0.16002 0.16018 0.16361 Eigenvalues --- 0.17440 0.22005 0.22641 0.24332 0.24987 Eigenvalues --- 0.25557 0.27250 0.36745 0.39910 0.42417 Eigenvalues --- 0.43696 0.43800 0.43940 0.44000 0.44144 Eigenvalues --- 0.44586 0.44937 0.47302 0.60270 0.61613 Eigenvalues --- 0.61869 0.63513 0.73462 0.93686 1.01982 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.67325 -0.42872 -0.17247 -0.13411 0.05447 DIIS coeff's: 0.00305 0.00812 -0.01314 0.01390 -0.00435 Cosine: 0.794 > 0.500 Length: 1.281 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00412928 RMS(Int)= 0.00009085 Iteration 2 RMS(Cart)= 0.00007184 RMS(Int)= 0.00006109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65410 -0.00005 0.00003 -0.00008 -0.00006 2.65404 R2 2.61572 0.00003 -0.00016 0.00008 -0.00008 2.61564 R3 2.05058 0.00012 0.00013 -0.00001 0.00012 2.05069 R4 2.61414 0.00003 -0.00010 0.00007 -0.00003 2.61411 R5 2.05426 0.00015 0.00007 0.00002 0.00009 2.05435 R6 2.66447 -0.00001 -0.00001 0.00001 0.00001 2.66447 R7 2.04857 0.00011 0.00022 -0.00003 0.00019 2.04876 R8 2.67474 -0.00002 -0.00007 -0.00016 -0.00023 2.67451 R9 2.05486 0.00016 -0.00001 0.00004 0.00003 2.05489 R10 2.69839 -0.00008 0.00012 -0.00018 -0.00005 2.69833 R11 2.77017 0.00039 -0.00038 0.00036 -0.00002 2.77015 R12 2.57302 0.00025 0.00078 0.00039 0.00117 2.57419 R13 2.56905 -0.00000 -0.00209 -0.00053 -0.00262 2.56643 R14 2.32145 0.00003 0.00074 -0.00018 0.00056 2.32200 R15 1.90322 0.00024 0.00020 0.00005 0.00025 1.90347 R16 1.91279 0.00030 0.00019 0.00004 0.00023 1.91301 R17 1.84051 0.00066 -0.00081 0.00016 -0.00065 1.83985 A1 2.07364 -0.00001 -0.00004 -0.00001 -0.00006 2.07359 A2 2.10542 -0.00001 0.00012 -0.00006 0.00007 2.10548 A3 2.10412 0.00002 -0.00008 0.00007 -0.00001 2.10411 A4 2.11167 -0.00001 0.00004 -0.00006 -0.00002 2.11165 A5 2.09258 0.00000 0.00001 0.00000 0.00001 2.09259 A6 2.07894 0.00001 -0.00005 0.00006 0.00001 2.07895 A7 2.12359 -0.00002 0.00011 -0.00005 0.00007 2.12365 A8 2.09819 0.00003 -0.00010 0.00014 0.00003 2.09822 A9 2.06141 -0.00001 -0.00001 -0.00009 -0.00010 2.06130 A10 2.11462 0.00003 -0.00003 0.00010 0.00006 2.11469 A11 2.09899 0.00000 0.00006 0.00005 0.00010 2.09909 A12 2.06956 -0.00003 -0.00003 -0.00014 -0.00018 2.06939 A13 2.08421 0.00004 -0.00014 0.00007 -0.00007 2.08414 A14 2.10251 0.00002 -0.00029 -0.00011 -0.00041 2.10210 A15 2.09643 -0.00006 0.00044 0.00004 0.00048 2.09691 A16 2.05862 -0.00003 0.00006 -0.00004 0.00001 2.05863 A17 2.09436 0.00004 -0.00003 -0.00017 -0.00020 2.09415 A18 2.13011 -0.00002 -0.00004 0.00019 0.00014 2.13026 A19 1.98906 -0.00005 0.00058 -0.00013 0.00045 1.98951 A20 2.20282 -0.00026 0.00025 -0.00026 -0.00002 2.20281 A21 2.09129 0.00031 -0.00082 0.00038 -0.00044 2.09085 A22 2.09164 -0.00006 -0.00097 -0.00156 -0.00283 2.08881 A23 2.06670 0.00001 -0.00149 -0.00130 -0.00309 2.06361 A24 2.09960 -0.00002 -0.00165 -0.00155 -0.00352 2.09608 A25 1.83345 0.00014 -0.00037 0.00010 -0.00027 1.83318 D1 0.00315 0.00000 -0.00010 0.00040 0.00029 0.00344 D2 -3.13941 0.00001 -0.00117 0.00027 -0.00090 -3.14031 D3 -3.13994 -0.00000 -0.00042 0.00047 0.00004 -3.13990 D4 0.00069 0.00000 -0.00149 0.00034 -0.00115 -0.00046 D5 -0.00099 0.00000 0.00062 0.00028 0.00090 -0.00009 D6 3.13712 -0.00001 0.00000 -0.00035 -0.00035 3.13677 D7 -3.14109 0.00001 0.00094 0.00021 0.00115 -3.13994 D8 -0.00298 -0.00000 0.00032 -0.00042 -0.00010 -0.00308 D9 0.00040 -0.00000 -0.00036 -0.00048 -0.00083 -0.00044 D10 3.13653 0.00000 -0.00186 -0.00041 -0.00227 3.13426 D11 -3.14024 -0.00001 0.00070 -0.00035 0.00035 -3.13989 D12 -0.00411 -0.00000 -0.00080 -0.00028 -0.00109 -0.00520 D13 -0.00460 -0.00001 -0.00066 -0.00087 -0.00153 -0.00614 D14 3.12739 -0.00003 0.00030 -0.00188 -0.00159 3.12581 D15 3.14040 -0.00000 -0.00005 -0.00025 -0.00031 3.14009 D16 -0.01079 -0.00003 0.00091 -0.00126 -0.00036 -0.01115 D17 -0.00591 -0.00001 0.00030 -0.00012 0.00019 -0.00572 D18 3.12081 -0.00002 -0.00101 -0.00184 -0.00286 3.11795 D19 3.14105 -0.00001 0.00179 -0.00018 0.00160 -3.14053 D20 -0.01542 -0.00003 0.00047 -0.00191 -0.00144 -0.01686 D21 0.00790 0.00001 0.00019 0.00077 0.00096 0.00887 D22 -3.11849 0.00003 0.00154 0.00254 0.00408 -3.11441 D23 -3.12413 0.00003 -0.00075 0.00177 0.00102 -3.12310 D24 0.03266 0.00005 0.00060 0.00354 0.00414 0.03680 D25 0.01016 0.00012 -0.00082 0.00039 -0.00044 0.00972 D26 -3.12636 0.00003 -0.00005 0.00079 0.00074 -3.12563 D27 -3.14110 0.00010 0.00013 -0.00063 -0.00050 3.14159 D28 0.00557 0.00001 0.00090 -0.00022 0.00068 0.00625 D29 0.15252 0.00015 0.01758 0.01381 0.03136 0.18388 D30 3.05545 -0.00015 -0.00253 -0.00696 -0.00944 3.04601 D31 -3.00457 0.00014 0.01621 0.01201 0.02818 -2.97639 D32 -0.10164 -0.00017 -0.00390 -0.00876 -0.01262 -0.11426 D33 -3.14109 0.00002 -0.00314 0.00015 -0.00299 3.13910 D34 -0.00422 0.00010 -0.00386 -0.00023 -0.00409 -0.00830 Item Value Threshold Converged? Maximum Force 0.000656 0.002500 YES RMS Force 0.000126 0.001667 YES Maximum Displacement 0.028173 0.010000 NO RMS Displacement 0.004137 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404458 0.000000 3 C 1.384137 2.400379 0.000000 4 C 2.426251 1.383329 2.783798 0.000000 5 C 2.439985 2.801481 1.409978 2.436470 0.000000 6 C 2.838814 2.437799 2.450377 1.415292 1.427897 7 C 3.775380 4.267238 2.496258 3.785933 1.465900 8 N 4.200577 3.673245 3.709552 2.405358 2.441127 9 O 4.116264 4.969201 2.732600 4.804187 2.369004 10 O 4.838001 5.096262 3.649180 4.327111 2.405598 11 H 1.085180 2.168729 2.149582 3.408788 3.423151 12 H 2.162488 1.087116 3.387412 2.135144 3.888571 13 H 2.145178 3.390004 1.084157 3.867865 2.145609 14 H 3.411700 2.147671 3.871186 1.087401 3.419926 15 H 4.770134 3.975109 4.503539 2.599115 3.343320 16 H 4.776914 4.478447 4.017716 3.312026 2.621075 17 H 5.080387 5.877354 3.696379 5.592404 3.172641 6 7 8 9 10 6 C 0.000000 7 C 2.507991 0.000000 8 N 1.362201 2.889554 0.000000 9 O 3.689096 1.358097 4.237599 0.000000 10 O 2.919035 1.228752 2.696477 2.238923 0.000000 11 H 3.923988 4.644990 5.285677 4.743959 5.777195 12 H 3.415159 5.354331 4.538804 6.028788 6.165604 13 H 3.422757 2.681124 4.580575 2.346140 3.909758 14 H 2.158089 4.660832 2.625796 5.779557 5.006864 15 H 2.056458 3.887333 1.007276 5.234587 3.621716 16 H 2.045779 2.509923 1.012323 3.849921 1.931431 17 H 4.366668 1.865017 4.672201 0.973609 2.224826 11 12 13 14 15 11 H 0.000000 12 H 2.499308 0.000000 13 H 2.481505 4.292989 0.000000 14 H 4.306953 2.460422 4.955258 0.000000 15 H 5.838403 4.665312 5.446511 2.386907 0.000000 16 H 5.848673 5.418284 4.716226 3.630373 1.749877 17 H 5.716719 6.948979 3.300424 6.510340 5.659469 16 17 16 H 0.000000 17 H 4.092475 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861381 -1.518693 0.001269 2 6 0 -2.588156 -0.316938 0.010448 3 6 0 -0.478446 -1.461753 -0.008029 4 6 0 -1.942027 0.906212 0.006199 5 6 0 0.211984 -0.232385 -0.008591 6 6 0 -0.529167 0.988099 -0.006991 7 6 0 1.677568 -0.203651 0.001400 8 7 0 0.081988 2.205090 -0.038814 9 8 0 2.253998 -1.433346 -0.001349 10 8 0 2.383807 0.801730 0.017748 11 1 0 -2.374170 -2.475071 0.003082 12 1 0 -3.674972 -0.341014 0.019039 13 1 0 0.105292 -2.375339 -0.010706 14 1 0 -2.516416 1.829531 0.006522 15 1 0 -0.461841 3.040282 0.107161 16 1 0 1.090942 2.236489 0.037509 17 1 0 3.212563 -1.262930 0.003658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2990229 1.2111351 0.7933548 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.4983023309 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -476.182468566 A.U. after 10 cycles Convg = 0.7092D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001012147 RMS 0.000209011 Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 4.65D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00205 0.01006 0.01909 0.01924 0.01951 Eigenvalues --- 0.01993 0.02016 0.02026 0.02053 0.02249 Eigenvalues --- 0.02422 0.03292 0.04218 0.06877 0.15683 Eigenvalues --- 0.15999 0.16001 0.16002 0.16026 0.16352 Eigenvalues --- 0.17481 0.22017 0.22636 0.24321 0.25056 Eigenvalues --- 0.25459 0.27262 0.36775 0.39910 0.42405 Eigenvalues --- 0.43701 0.43745 0.43841 0.43951 0.44105 Eigenvalues --- 0.44197 0.44832 0.45864 0.60437 0.61396 Eigenvalues --- 0.62327 0.65035 0.75646 0.98887 1.37661 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.280 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00665577 RMS(Int)= 0.00024440 Iteration 2 RMS(Cart)= 0.00020110 RMS(Int)= 0.00015727 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015727 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65404 -0.00005 0.00000 -0.00014 -0.00014 2.65390 R2 2.61564 0.00009 0.00000 -0.00007 -0.00008 2.61557 R3 2.05069 0.00008 0.00000 0.00025 0.00025 2.05094 R4 2.61411 0.00007 0.00000 -0.00001 -0.00001 2.61411 R5 2.05435 0.00011 0.00000 0.00023 0.00023 2.05458 R6 2.66447 0.00000 0.00000 0.00000 0.00000 2.66448 R7 2.04876 0.00004 0.00000 0.00031 0.00031 2.04907 R8 2.67451 -0.00001 0.00000 -0.00035 -0.00034 2.67417 R9 2.05489 0.00014 0.00000 0.00017 0.00017 2.05506 R10 2.69833 -0.00017 0.00000 -0.00013 -0.00013 2.69820 R11 2.77015 0.00047 0.00000 0.00063 0.00063 2.77077 R12 2.57419 0.00023 0.00000 0.00222 0.00222 2.57640 R13 2.56643 0.00097 0.00000 -0.00319 -0.00319 2.56325 R14 2.32200 -0.00020 0.00000 0.00057 0.00057 2.32258 R15 1.90347 0.00026 0.00000 0.00066 0.00066 1.90413 R16 1.91301 0.00033 0.00000 0.00065 0.00065 1.91366 R17 1.83985 0.00101 0.00000 -0.00031 -0.00031 1.83955 A1 2.07359 0.00000 0.00000 -0.00005 -0.00005 2.07353 A2 2.10548 -0.00002 0.00000 0.00006 0.00006 2.10555 A3 2.10411 0.00001 0.00000 -0.00001 -0.00001 2.10410 A4 2.11165 -0.00003 0.00000 -0.00011 -0.00011 2.11154 A5 2.09259 0.00001 0.00000 0.00004 0.00004 2.09263 A6 2.07895 0.00002 0.00000 0.00006 0.00006 2.07901 A7 2.12365 -0.00005 0.00000 0.00007 0.00006 2.12372 A8 2.09822 0.00003 0.00000 0.00005 0.00005 2.09827 A9 2.06130 0.00002 0.00000 -0.00012 -0.00012 2.06119 A10 2.11469 0.00002 0.00000 0.00020 0.00020 2.11489 A11 2.09909 -0.00001 0.00000 0.00010 0.00010 2.09919 A12 2.06939 -0.00001 0.00000 -0.00031 -0.00031 2.06908 A13 2.08414 0.00007 0.00000 -0.00005 -0.00004 2.08409 A14 2.10210 0.00009 0.00000 -0.00071 -0.00071 2.10139 A15 2.09691 -0.00016 0.00000 0.00074 0.00074 2.09765 A16 2.05863 -0.00001 0.00000 -0.00007 -0.00007 2.05856 A17 2.09415 0.00006 0.00000 -0.00045 -0.00046 2.09370 A18 2.13026 -0.00005 0.00000 0.00045 0.00045 2.13071 A19 1.98951 -0.00006 0.00000 0.00049 0.00049 1.99000 A20 2.20281 -0.00042 0.00000 -0.00006 -0.00006 2.20274 A21 2.09085 0.00048 0.00000 -0.00044 -0.00044 2.09042 A22 2.08881 -0.00008 0.00000 -0.00563 -0.00639 2.08242 A23 2.06361 0.00002 0.00000 -0.00578 -0.00654 2.05707 A24 2.09608 -0.00002 0.00000 -0.00656 -0.00737 2.08871 A25 1.83318 0.00027 0.00000 -0.00007 -0.00007 1.83312 D1 0.00344 0.00001 0.00000 0.00066 0.00066 0.00410 D2 -3.14031 0.00003 0.00000 -0.00049 -0.00049 -3.14079 D3 -3.13990 0.00000 0.00000 0.00009 0.00009 -3.13981 D4 -0.00046 0.00003 0.00000 -0.00106 -0.00106 -0.00151 D5 -0.00009 -0.00002 0.00000 0.00035 0.00035 0.00026 D6 3.13677 -0.00001 0.00000 -0.00069 -0.00069 3.13608 D7 -3.13994 -0.00001 0.00000 0.00092 0.00092 -3.13902 D8 -0.00308 -0.00000 0.00000 -0.00012 -0.00012 -0.00320 D9 -0.00044 0.00001 0.00000 -0.00051 -0.00051 -0.00094 D10 3.13426 0.00003 0.00000 -0.00262 -0.00262 3.13164 D11 -3.13989 -0.00001 0.00000 0.00063 0.00063 -3.13927 D12 -0.00520 0.00000 0.00000 -0.00149 -0.00149 -0.00669 D13 -0.00614 0.00001 0.00000 -0.00149 -0.00149 -0.00763 D14 3.12581 -0.00004 0.00000 -0.00299 -0.00299 3.12282 D15 3.14009 -0.00001 0.00000 -0.00047 -0.00047 3.13962 D16 -0.01115 -0.00005 0.00000 -0.00196 -0.00196 -0.01312 D17 -0.00572 -0.00002 0.00000 -0.00063 -0.00063 -0.00635 D18 3.11795 -0.00002 0.00000 -0.00493 -0.00492 3.11303 D19 -3.14053 -0.00004 0.00000 0.00145 0.00145 -3.13908 D20 -0.01686 -0.00004 0.00000 -0.00285 -0.00285 -0.01971 D21 0.00887 0.00001 0.00000 0.00160 0.00159 0.01046 D22 -3.11441 0.00001 0.00000 0.00600 0.00600 -3.10842 D23 -3.12310 0.00005 0.00000 0.00310 0.00310 -3.12001 D24 0.03680 0.00005 0.00000 0.00750 0.00750 0.04430 D25 0.00972 0.00015 0.00000 0.00172 0.00172 0.01144 D26 -3.12563 0.00002 0.00000 0.00292 0.00292 -3.12270 D27 3.14159 0.00011 0.00000 0.00021 0.00021 -3.14139 D28 0.00625 -0.00002 0.00000 0.00141 0.00141 0.00766 D29 0.18388 0.00008 0.00000 0.05050 0.05038 0.23426 D30 3.04601 -0.00024 0.00000 -0.02127 -0.02115 3.02486 D31 -2.97639 0.00008 0.00000 0.04602 0.04590 -2.93049 D32 -0.11426 -0.00024 0.00000 -0.02576 -0.02563 -0.13990 D33 3.13910 0.00007 0.00000 -0.00276 -0.00276 3.13634 D34 -0.00830 0.00019 0.00000 -0.00388 -0.00388 -0.01219 Item Value Threshold Converged? Maximum Force 0.001012 0.002500 YES RMS Force 0.000209 0.001667 YES Maximum Displacement 0.043229 0.010000 NO RMS Displacement 0.006683 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404383 0.000000 3 C 1.384098 2.400243 0.000000 4 C 2.426108 1.383326 2.783508 0.000000 5 C 2.439996 2.801419 1.409980 2.436203 0.000000 6 C 2.838789 2.437775 2.450287 1.415110 1.427828 7 C 3.775319 4.267464 2.496041 3.786304 1.466231 8 N 4.201619 3.674032 3.710714 2.405890 2.442388 9 O 4.115590 4.968380 2.731980 4.803170 2.368273 10 O 4.838385 5.097028 3.649313 4.328070 2.406124 11 H 1.085310 2.168807 2.149649 3.408819 3.423270 12 H 2.162549 1.087239 3.387423 2.135282 3.888632 13 H 2.145307 3.390047 1.084320 3.867736 2.145669 14 H 3.411689 2.147801 3.870978 1.087491 3.419648 15 H 4.767269 3.973436 4.499842 2.598184 3.339555 16 H 4.773829 4.475700 4.014552 3.309599 2.617995 17 H 5.079587 5.876454 3.695633 5.591348 3.171848 6 7 8 9 10 6 C 0.000000 7 C 2.508756 0.000000 8 N 1.363373 2.891852 0.000000 9 O 3.688328 1.356411 4.238166 0.000000 10 O 2.920290 1.229054 2.699208 2.237416 0.000000 11 H 3.924093 4.644839 5.286838 4.743414 5.777487 12 H 3.415219 5.354678 4.539472 6.028109 6.166519 13 H 3.422775 2.680443 4.581844 2.345578 3.909370 14 H 2.157805 4.661280 2.625524 5.778534 5.007914 15 H 2.054087 3.884079 1.007623 5.229395 3.619333 16 H 2.043213 2.508527 1.012666 3.847001 1.931844 17 H 4.365869 1.863400 4.672641 0.973446 2.222781 11 12 13 14 15 11 H 0.000000 12 H 2.499460 0.000000 13 H 2.481650 4.293179 0.000000 14 H 4.307139 2.460678 4.955211 0.000000 15 H 5.835636 4.664403 5.442517 2.388052 0.000000 16 H 5.845658 5.415785 4.713149 3.628504 1.746746 17 H 5.716004 6.948210 3.299628 6.509264 5.654325 16 17 16 H 0.000000 17 H 4.090104 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861361 -1.518628 0.001871 2 6 0 -2.588147 -0.316977 0.012363 3 6 0 -0.478486 -1.461541 -0.009307 4 6 0 -1.941963 0.906136 0.006767 5 6 0 0.211898 -0.232146 -0.010070 6 6 0 -0.529319 0.988218 -0.008547 7 6 0 1.677818 -0.204382 0.001690 8 7 0 0.081520 2.206473 -0.047504 9 8 0 2.253330 -1.432644 -0.001441 10 8 0 2.384801 0.800794 0.020957 11 1 0 -2.374094 -2.475182 0.004670 12 1 0 -3.675077 -0.341067 0.021982 13 1 0 0.105481 -2.375173 -0.012377 14 1 0 -2.516271 1.829611 0.005665 15 1 0 -0.459548 3.035821 0.138856 16 1 0 1.089423 2.233746 0.046744 17 1 0 3.211757 -1.262347 0.002257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2989714 1.2110033 0.7933474 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.5010978415 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -476.182480374 A.U. after 11 cycles Convg = 0.4360D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002127572 RMS 0.000333554 Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 7.82D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00187 0.00927 0.01909 0.01924 0.01953 Eigenvalues --- 0.01995 0.02018 0.02026 0.02057 0.02243 Eigenvalues --- 0.02443 0.03259 0.04159 0.06775 0.15727 Eigenvalues --- 0.15999 0.16001 0.16002 0.16031 0.16368 Eigenvalues --- 0.17391 0.22026 0.22642 0.24325 0.25105 Eigenvalues --- 0.25376 0.27345 0.36751 0.39909 0.42398 Eigenvalues --- 0.43447 0.43722 0.43811 0.43948 0.44071 Eigenvalues --- 0.44154 0.44818 0.45429 0.60570 0.61420 Eigenvalues --- 0.62368 0.64960 0.76250 0.99147 1.58267 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.229 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00405614 RMS(Int)= 0.00008326 Iteration 2 RMS(Cart)= 0.00006551 RMS(Int)= 0.00005902 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005902 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65390 -0.00005 0.00000 -0.00019 -0.00019 2.65371 R2 2.61557 0.00015 0.00000 0.00007 0.00007 2.61564 R3 2.05094 -0.00001 0.00000 0.00024 0.00024 2.05118 R4 2.61411 0.00015 0.00000 0.00011 0.00011 2.61421 R5 2.05458 0.00003 0.00000 0.00026 0.00026 2.05485 R6 2.66448 0.00000 0.00000 -0.00010 -0.00010 2.66438 R7 2.04907 -0.00007 0.00000 0.00024 0.00024 2.04931 R8 2.67417 -0.00003 0.00000 -0.00031 -0.00031 2.67386 R9 2.05506 0.00008 0.00000 0.00026 0.00026 2.05532 R10 2.69820 -0.00035 0.00000 -0.00031 -0.00031 2.69789 R11 2.77077 0.00042 0.00000 0.00114 0.00114 2.77192 R12 2.57640 0.00034 0.00000 0.00190 0.00190 2.57830 R13 2.56325 0.00213 0.00000 -0.00139 -0.00139 2.56186 R14 2.32258 -0.00050 0.00000 0.00007 0.00007 2.32264 R15 1.90413 0.00026 0.00000 0.00068 0.00068 1.90481 R16 1.91366 0.00031 0.00000 0.00066 0.00066 1.91433 R17 1.83955 0.00120 0.00000 0.00055 0.00055 1.84010 A1 2.07353 0.00002 0.00000 -0.00002 -0.00002 2.07351 A2 2.10555 -0.00003 0.00000 0.00001 0.00001 2.10556 A3 2.10410 0.00001 0.00000 0.00001 0.00001 2.10411 A4 2.11154 -0.00007 0.00000 -0.00015 -0.00015 2.11139 A5 2.09263 0.00002 0.00000 0.00006 0.00006 2.09270 A6 2.07901 0.00005 0.00000 0.00009 0.00009 2.07910 A7 2.12372 -0.00010 0.00000 -0.00007 -0.00007 2.12365 A8 2.09827 0.00003 0.00000 0.00008 0.00008 2.09835 A9 2.06119 0.00008 0.00000 -0.00002 -0.00002 2.06117 A10 2.11489 0.00001 0.00000 0.00023 0.00023 2.11511 A11 2.09919 -0.00002 0.00000 0.00002 0.00002 2.09920 A12 2.06908 0.00002 0.00000 -0.00025 -0.00025 2.06883 A13 2.08409 0.00013 0.00000 0.00017 0.00017 2.08426 A14 2.10139 0.00021 0.00000 -0.00050 -0.00050 2.10088 A15 2.09765 -0.00034 0.00000 0.00032 0.00031 2.09797 A16 2.05856 0.00002 0.00000 -0.00016 -0.00016 2.05840 A17 2.09370 0.00009 0.00000 -0.00033 -0.00033 2.09337 A18 2.13071 -0.00011 0.00000 0.00043 0.00043 2.13114 A19 1.99000 -0.00010 0.00000 -0.00008 -0.00008 1.98992 A20 2.20274 -0.00062 0.00000 -0.00054 -0.00054 2.20220 A21 2.09042 0.00072 0.00000 0.00062 0.00062 2.09104 A22 2.08242 -0.00009 0.00000 -0.00460 -0.00488 2.07754 A23 2.05707 0.00008 0.00000 -0.00394 -0.00423 2.05284 A24 2.08871 -0.00006 0.00000 -0.00528 -0.00559 2.08312 A25 1.83312 0.00038 0.00000 0.00045 0.00045 1.83357 D1 0.00410 0.00001 0.00000 0.00033 0.00033 0.00443 D2 -3.14079 0.00005 0.00000 0.00028 0.00028 -3.14052 D3 -3.13981 0.00001 0.00000 -0.00008 -0.00008 -3.13989 D4 -0.00151 0.00005 0.00000 -0.00014 -0.00014 -0.00165 D5 0.00026 -0.00002 0.00000 0.00015 0.00015 0.00042 D6 3.13608 -0.00001 0.00000 -0.00049 -0.00049 3.13559 D7 -3.13902 -0.00002 0.00000 0.00057 0.00057 -3.13845 D8 -0.00320 -0.00001 0.00000 -0.00007 -0.00007 -0.00328 D9 -0.00094 0.00002 0.00000 -0.00013 -0.00013 -0.00107 D10 3.13164 0.00004 0.00000 -0.00083 -0.00083 3.13081 D11 -3.13927 -0.00002 0.00000 -0.00007 -0.00007 -3.13934 D12 -0.00669 0.00001 0.00000 -0.00077 -0.00077 -0.00746 D13 -0.00763 0.00001 0.00000 -0.00083 -0.00083 -0.00846 D14 3.12282 -0.00006 0.00000 -0.00298 -0.00298 3.11984 D15 3.13962 -0.00000 0.00000 -0.00020 -0.00020 3.13942 D16 -0.01312 -0.00007 0.00000 -0.00235 -0.00235 -0.01547 D17 -0.00635 -0.00003 0.00000 -0.00054 -0.00054 -0.00689 D18 3.11303 -0.00004 0.00000 -0.00348 -0.00348 3.10954 D19 -3.13908 -0.00006 0.00000 0.00014 0.00014 -3.13894 D20 -0.01971 -0.00007 0.00000 -0.00280 -0.00280 -0.02250 D21 0.01046 0.00002 0.00000 0.00100 0.00100 0.01146 D22 -3.10842 0.00003 0.00000 0.00402 0.00402 -3.10440 D23 -3.12001 0.00008 0.00000 0.00315 0.00315 -3.11685 D24 0.04430 0.00009 0.00000 0.00617 0.00617 0.05047 D25 0.01144 0.00018 0.00000 0.00745 0.00745 0.01889 D26 -3.12270 0.00004 0.00000 0.00759 0.00759 -3.11511 D27 -3.14139 0.00012 0.00000 0.00528 0.00528 -3.13611 D28 0.00766 -0.00002 0.00000 0.00542 0.00542 0.01308 D29 0.23426 -0.00001 0.00000 0.02748 0.02742 0.26168 D30 3.02486 -0.00025 0.00000 -0.01609 -0.01604 3.00882 D31 -2.93049 -0.00002 0.00000 0.02440 0.02435 -2.90615 D32 -0.13990 -0.00026 0.00000 -0.01917 -0.01911 -0.15901 D33 3.13634 0.00013 0.00000 0.00124 0.00124 3.13757 D34 -0.01219 0.00026 0.00000 0.00110 0.00110 -0.01109 Item Value Threshold Converged? Maximum Force 0.002128 0.002500 YES RMS Force 0.000334 0.001667 YES Maximum Displacement 0.019964 0.010000 NO RMS Displacement 0.004067 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404281 0.000000 3 C 1.384135 2.400171 0.000000 4 C 2.425965 1.383383 2.783248 0.000000 5 C 2.439938 2.801272 1.409929 2.435800 0.000000 6 C 2.838801 2.437835 2.450221 1.414943 1.427664 7 C 3.775588 4.267874 2.496163 3.786631 1.466835 8 N 4.202552 3.674810 3.711706 2.406381 2.443408 9 O 4.115256 4.968005 2.731602 4.802625 2.368121 10 O 4.838420 5.097158 3.649263 4.328124 2.406377 11 H 1.085437 2.168828 2.149792 3.408843 3.423340 12 H 2.162611 1.087378 3.387522 2.135501 3.888623 13 H 2.145496 3.390118 1.084447 3.867601 2.145715 14 H 3.411699 2.147979 3.870856 1.087631 3.419316 15 H 4.765181 3.972008 4.497388 2.597120 3.337122 16 H 4.772302 4.474210 4.013105 3.308077 2.616686 17 H 5.079624 5.876611 3.695637 5.591484 3.172338 6 7 8 9 10 6 C 0.000000 7 C 2.509367 0.000000 8 N 1.364379 2.893560 0.000000 9 O 3.688035 1.355676 4.238942 0.000000 10 O 2.920638 1.229091 2.700695 2.237204 0.000000 11 H 3.924232 4.645095 5.287889 4.743142 5.777549 12 H 3.415378 5.355220 4.540186 6.027882 6.166764 13 H 3.422777 2.680208 4.582891 2.345050 3.909109 14 H 2.157614 4.661678 2.625397 5.778067 5.008005 15 H 2.052436 3.882226 1.007982 5.226766 3.617390 16 H 2.041870 2.508322 1.013017 3.846288 1.932161 17 H 4.366328 1.863284 4.674197 0.973739 2.223196 11 12 13 14 15 11 H 0.000000 12 H 2.499565 0.000000 13 H 2.481899 4.293428 0.000000 14 H 4.307324 2.460973 4.955213 0.000000 15 H 5.833633 4.663386 5.439942 2.388045 0.000000 16 H 5.844230 5.414396 4.711819 3.627098 1.744515 17 H 5.715957 6.948488 3.299220 6.509510 5.652538 16 17 16 H 0.000000 17 H 4.090515 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861294 -1.518682 0.003525 2 6 0 -2.588116 -0.317174 0.014115 3 6 0 -0.478401 -1.461455 -0.009184 4 6 0 -1.941836 0.905943 0.006722 5 6 0 0.211746 -0.231987 -0.011212 6 6 0 -0.529392 0.988234 -0.010426 7 6 0 1.678260 -0.204672 0.002720 8 7 0 0.081204 2.207534 -0.055274 9 8 0 2.253046 -1.432432 -0.006468 10 8 0 2.384950 0.800603 0.028707 11 1 0 -2.373985 -2.475396 0.007812 12 1 0 -3.675170 -0.341283 0.025186 13 1 0 0.105807 -2.375085 -0.011908 14 1 0 -2.516147 1.829580 0.004939 15 1 0 -0.458759 3.032989 0.152309 16 1 0 1.088162 2.232742 0.052451 17 1 0 3.211884 -1.262888 0.000657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2984236 1.2109540 0.7933201 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.4799415152 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) SCF Done: E(RB+HF-LYP) = -476.182490428 A.U. after 9 cycles Convg = 0.9307D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002547136 RMS 0.000354743 Step number 13 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 4.82D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00222 0.00874 0.01905 0.01924 0.01953 Eigenvalues --- 0.01993 0.02019 0.02025 0.02055 0.02183 Eigenvalues --- 0.02319 0.03290 0.03997 0.06685 0.15767 Eigenvalues --- 0.15999 0.16001 0.16002 0.16038 0.16306 Eigenvalues --- 0.17198 0.22020 0.22669 0.24311 0.25064 Eigenvalues --- 0.25420 0.27169 0.36733 0.39909 0.42402 Eigenvalues --- 0.43425 0.43778 0.43806 0.43949 0.44078 Eigenvalues --- 0.44176 0.44790 0.45233 0.59449 0.61290 Eigenvalues --- 0.62516 0.66262 0.76825 0.98958 1.28646 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.385 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.00491763 RMS(Int)= 0.00009156 Iteration 2 RMS(Cart)= 0.00006991 RMS(Int)= 0.00006679 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006679 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65371 -0.00003 0.00000 -0.00032 -0.00033 2.65338 R2 2.61564 0.00017 0.00000 0.00026 0.00026 2.61589 R3 2.05118 -0.00009 0.00000 0.00024 0.00024 2.05142 R4 2.61421 0.00017 0.00000 0.00028 0.00028 2.61449 R5 2.05485 -0.00007 0.00000 0.00029 0.00029 2.05514 R6 2.66438 0.00002 0.00000 -0.00012 -0.00012 2.66426 R7 2.04931 -0.00016 0.00000 0.00015 0.00015 2.04946 R8 2.67386 -0.00004 0.00000 -0.00042 -0.00042 2.67344 R9 2.05532 -0.00002 0.00000 0.00036 0.00036 2.05568 R10 2.69789 -0.00038 0.00000 -0.00065 -0.00065 2.69724 R11 2.77192 0.00024 0.00000 0.00192 0.00192 2.77383 R12 2.57830 0.00028 0.00000 0.00254 0.00254 2.58084 R13 2.56186 0.00255 0.00000 0.00016 0.00016 2.56201 R14 2.32264 -0.00063 0.00000 -0.00045 -0.00045 2.32219 R15 1.90481 0.00016 0.00000 0.00098 0.00098 1.90579 R16 1.91433 0.00016 0.00000 0.00091 0.00091 1.91524 R17 1.84010 0.00094 0.00000 0.00142 0.00142 1.84152 A1 2.07351 0.00003 0.00000 0.00007 0.00007 2.07358 A2 2.10556 -0.00003 0.00000 -0.00007 -0.00007 2.10549 A3 2.10411 0.00000 0.00000 0.00000 0.00000 2.10412 A4 2.11139 -0.00008 0.00000 -0.00031 -0.00031 2.11108 A5 2.09270 0.00003 0.00000 0.00011 0.00011 2.09281 A6 2.07910 0.00005 0.00000 0.00020 0.00020 2.07930 A7 2.12365 -0.00011 0.00000 -0.00020 -0.00020 2.12345 A8 2.09835 0.00001 0.00000 0.00006 0.00006 2.09841 A9 2.06117 0.00010 0.00000 0.00015 0.00015 2.06131 A10 2.11511 -0.00002 0.00000 0.00031 0.00031 2.11542 A11 2.09920 -0.00003 0.00000 -0.00011 -0.00011 2.09910 A12 2.06883 0.00005 0.00000 -0.00020 -0.00020 2.06863 A13 2.08426 0.00011 0.00000 0.00029 0.00029 2.08454 A14 2.10088 0.00026 0.00000 -0.00040 -0.00040 2.10048 A15 2.09797 -0.00037 0.00000 0.00007 0.00006 2.09803 A16 2.05840 0.00007 0.00000 -0.00016 -0.00016 2.05824 A17 2.09337 0.00008 0.00000 -0.00046 -0.00046 2.09291 A18 2.13114 -0.00014 0.00000 0.00056 0.00056 2.13169 A19 1.98992 -0.00007 0.00000 -0.00044 -0.00044 1.98948 A20 2.20220 -0.00054 0.00000 -0.00100 -0.00100 2.20120 A21 2.09104 0.00062 0.00000 0.00144 0.00144 2.09248 A22 2.07754 -0.00006 0.00000 -0.00576 -0.00608 2.07146 A23 2.05284 0.00006 0.00000 -0.00423 -0.00454 2.04830 A24 2.08312 -0.00006 0.00000 -0.00653 -0.00688 2.07624 A25 1.83357 0.00036 0.00000 0.00130 0.00130 1.83487 D1 0.00443 0.00001 0.00000 0.00067 0.00067 0.00510 D2 -3.14052 0.00005 0.00000 0.00146 0.00146 -3.13905 D3 -3.13989 0.00002 0.00000 0.00016 0.00016 -3.13973 D4 -0.00165 0.00005 0.00000 0.00095 0.00095 -0.00070 D5 0.00042 -0.00003 0.00000 -0.00069 -0.00069 -0.00028 D6 3.13559 -0.00001 0.00000 -0.00082 -0.00082 3.13478 D7 -3.13845 -0.00003 0.00000 -0.00018 -0.00018 -3.13864 D8 -0.00328 -0.00002 0.00000 -0.00031 -0.00031 -0.00358 D9 -0.00107 0.00002 0.00000 0.00038 0.00038 -0.00070 D10 3.13081 0.00004 0.00000 0.00040 0.00040 3.13121 D11 -3.13934 -0.00002 0.00000 -0.00041 -0.00041 -3.13975 D12 -0.00746 0.00001 0.00000 -0.00038 -0.00038 -0.00784 D13 -0.00846 0.00001 0.00000 -0.00031 -0.00031 -0.00877 D14 3.11984 -0.00005 0.00000 -0.00434 -0.00434 3.11550 D15 3.13942 -0.00000 0.00000 -0.00019 -0.00019 3.13923 D16 -0.01547 -0.00006 0.00000 -0.00422 -0.00422 -0.01969 D17 -0.00689 -0.00003 0.00000 -0.00136 -0.00136 -0.00825 D18 3.10954 -0.00003 0.00000 -0.00402 -0.00402 3.10553 D19 -3.13894 -0.00005 0.00000 -0.00138 -0.00138 -3.14033 D20 -0.02250 -0.00006 0.00000 -0.00405 -0.00405 -0.02655 D21 0.01146 0.00001 0.00000 0.00132 0.00132 0.01278 D22 -3.10440 0.00002 0.00000 0.00406 0.00406 -3.10034 D23 -3.11685 0.00007 0.00000 0.00534 0.00534 -3.11151 D24 0.05047 0.00007 0.00000 0.00808 0.00808 0.05855 D25 0.01889 0.00013 0.00000 0.01306 0.01306 0.03194 D26 -3.11511 0.00002 0.00000 0.01263 0.01263 -3.10248 D27 -3.13611 0.00007 0.00000 0.00900 0.00900 -3.12711 D28 0.01308 -0.00004 0.00000 0.00858 0.00858 0.02166 D29 0.26168 -0.00006 0.00000 0.02449 0.02443 0.28611 D30 3.00882 -0.00023 0.00000 -0.02159 -0.02152 2.98729 D31 -2.90615 -0.00006 0.00000 0.02171 0.02164 -2.88451 D32 -0.15901 -0.00023 0.00000 -0.02438 -0.02431 -0.18332 D33 3.13757 0.00014 0.00000 0.00477 0.00477 -3.14084 D34 -0.01109 0.00024 0.00000 0.00515 0.00515 -0.00594 Item Value Threshold Converged? Maximum Force 0.002547 0.002500 NO RMS Force 0.000355 0.001667 YES Maximum Displacement 0.023542 0.010000 NO RMS Displacement 0.004928 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404109 0.000000 3 C 1.384271 2.400188 0.000000 4 C 2.425727 1.383529 2.782928 0.000000 5 C 2.439865 2.801132 1.409868 2.435197 0.000000 6 C 2.838741 2.437982 2.450073 1.414724 1.427319 7 C 3.776306 4.268665 2.496709 3.787020 1.467849 8 N 4.203732 3.675914 3.712977 2.407026 2.444648 9 O 4.115574 4.968351 2.731770 4.802636 2.368717 10 O 4.838204 5.096884 3.649081 4.327472 2.406488 11 H 1.085565 2.168734 2.150024 3.408784 3.423414 12 H 2.162652 1.087532 3.387737 2.135883 3.888635 13 H 2.145717 3.390190 1.084526 3.867357 2.145816 14 H 3.411635 2.148201 3.870727 1.087819 3.418840 15 H 4.762469 3.969827 4.494618 2.595121 3.334523 16 H 4.771072 4.472814 4.012206 3.306318 2.616024 17 H 5.080779 5.878147 3.696661 5.593032 3.174403 6 7 8 9 10 6 C 0.000000 7 C 2.509999 0.000000 8 N 1.365722 2.895391 0.000000 9 O 3.688284 1.355760 4.240439 0.000000 10 O 2.920414 1.228853 2.701845 2.238007 0.000000 11 H 3.924301 4.645846 5.289183 4.743478 5.777437 12 H 3.415656 5.356147 4.541220 6.028385 6.166559 13 H 3.422681 2.680495 4.584215 2.344991 3.909000 14 H 2.157444 4.662110 2.625349 5.778199 5.007332 15 H 2.050497 3.880435 1.008500 5.225086 3.614971 16 H 2.040734 2.508764 1.013501 3.847105 1.932615 17 H 4.368325 1.864782 4.677651 0.974491 2.226010 11 12 13 14 15 11 H 0.000000 12 H 2.499570 0.000000 13 H 2.482197 4.293696 0.000000 14 H 4.307431 2.461380 4.955161 0.000000 15 H 5.830989 4.661483 5.437167 2.386743 0.000000 16 H 5.843124 5.412972 4.711203 3.625167 1.741855 17 H 5.716828 6.950119 3.299505 6.511276 5.652808 16 17 16 H 0.000000 17 H 4.093582 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861162 -1.518905 0.005980 2 6 0 -2.588136 -0.317691 0.016686 3 6 0 -0.478158 -1.461483 -0.008553 4 6 0 -1.941688 0.905485 0.006824 5 6 0 0.211520 -0.231829 -0.013143 6 6 0 -0.529522 0.988047 -0.013490 7 6 0 1.679010 -0.204498 0.004412 8 7 0 0.080694 2.208754 -0.065521 9 8 0 2.253448 -1.432390 -0.015212 10 8 0 2.384388 0.801071 0.041202 11 1 0 -2.373769 -2.475800 0.012061 12 1 0 -3.675310 -0.341907 0.030556 13 1 0 0.106279 -2.375061 -0.010643 14 1 0 -2.516112 1.829273 0.005534 15 1 0 -0.459202 3.029896 0.160995 16 1 0 1.086143 2.232579 0.059733 17 1 0 3.213239 -1.264467 0.000183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2972866 1.2108183 0.7932277 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.4200632885 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) 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) = -476.182503768 A.U. after 11 cycles Convg = 0.4325D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002286703 RMS 0.000290514 Step number 14 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 5.45D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00316 0.00903 0.01884 0.01924 0.01951 Eigenvalues --- 0.01960 0.02011 0.02021 0.02033 0.02089 Eigenvalues --- 0.02316 0.03313 0.03858 0.06634 0.15742 Eigenvalues --- 0.15998 0.16000 0.16004 0.16032 0.16316 Eigenvalues --- 0.17162 0.21988 0.22701 0.24320 0.24956 Eigenvalues --- 0.25705 0.27081 0.36797 0.39907 0.42422 Eigenvalues --- 0.43496 0.43801 0.43882 0.43949 0.44095 Eigenvalues --- 0.44333 0.44759 0.45153 0.58131 0.61265 Eigenvalues --- 0.62575 0.67034 0.72978 0.89687 1.01181 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.400 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.00228386 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65338 0.00001 0.00000 -0.00012 -0.00012 2.65326 R2 2.61589 0.00011 0.00000 0.00025 0.00025 2.61614 R3 2.05142 -0.00017 0.00000 -0.00014 -0.00014 2.05128 R4 2.61449 0.00013 0.00000 0.00027 0.00027 2.61476 R5 2.05514 -0.00018 0.00000 -0.00013 -0.00013 2.05501 R6 2.66426 0.00001 0.00000 -0.00002 -0.00002 2.66424 R7 2.04946 -0.00022 0.00000 -0.00027 -0.00027 2.04919 R8 2.67344 -0.00004 0.00000 -0.00015 -0.00015 2.67329 R9 2.05568 -0.00014 0.00000 -0.00003 -0.00003 2.05565 R10 2.69724 -0.00030 0.00000 -0.00055 -0.00055 2.69670 R11 2.77383 -0.00012 0.00000 0.00058 0.00058 2.77442 R12 2.58084 0.00009 0.00000 0.00076 0.00076 2.58160 R13 2.56201 0.00229 0.00000 0.00263 0.00263 2.56465 R14 2.32219 -0.00061 0.00000 -0.00080 -0.00080 2.32140 R15 1.90579 -0.00002 0.00000 0.00028 0.00028 1.90607 R16 1.91524 -0.00011 0.00000 0.00017 0.00017 1.91540 R17 1.84152 0.00023 0.00000 0.00090 0.00090 1.84243 A1 2.07358 0.00003 0.00000 0.00018 0.00018 2.07376 A2 2.10549 -0.00002 0.00000 -0.00012 -0.00012 2.10536 A3 2.10412 -0.00002 0.00000 -0.00005 -0.00005 2.10406 A4 2.11108 -0.00006 0.00000 -0.00022 -0.00022 2.11085 A5 2.09281 0.00002 0.00000 0.00006 0.00006 2.09287 A6 2.07930 0.00003 0.00000 0.00017 0.00017 2.07947 A7 2.12345 -0.00009 0.00000 -0.00026 -0.00026 2.12319 A8 2.09841 -0.00000 0.00000 -0.00005 -0.00006 2.09835 A9 2.06131 0.00009 0.00000 0.00032 0.00032 2.06163 A10 2.11542 -0.00005 0.00000 0.00002 0.00002 2.11544 A11 2.09910 -0.00002 0.00000 -0.00019 -0.00019 2.09891 A12 2.06863 0.00007 0.00000 0.00018 0.00018 2.06880 A13 2.08454 0.00007 0.00000 0.00018 0.00018 2.08472 A14 2.10048 0.00022 0.00000 0.00027 0.00027 2.10075 A15 2.09803 -0.00028 0.00000 -0.00049 -0.00049 2.09754 A16 2.05824 0.00010 0.00000 0.00010 0.00010 2.05833 A17 2.09291 0.00004 0.00000 -0.00016 -0.00016 2.09275 A18 2.13169 -0.00014 0.00000 0.00005 0.00005 2.13174 A19 1.98948 -0.00008 0.00000 -0.00063 -0.00063 1.98885 A20 2.20120 -0.00022 0.00000 -0.00053 -0.00053 2.20066 A21 2.09248 0.00031 0.00000 0.00117 0.00117 2.09365 A22 2.07146 -0.00000 0.00000 -0.00117 -0.00118 2.07029 A23 2.04830 0.00001 0.00000 -0.00004 -0.00005 2.04825 A24 2.07624 -0.00003 0.00000 -0.00129 -0.00129 2.07494 A25 1.83487 0.00014 0.00000 0.00089 0.00089 1.83576 D1 0.00510 0.00000 0.00000 0.00052 0.00052 0.00561 D2 -3.13905 0.00002 0.00000 0.00168 0.00168 -3.13737 D3 -3.13973 0.00002 0.00000 0.00059 0.00059 -3.13914 D4 -0.00070 0.00004 0.00000 0.00176 0.00176 0.00106 D5 -0.00028 -0.00001 0.00000 -0.00100 -0.00100 -0.00128 D6 3.13478 -0.00000 0.00000 -0.00063 -0.00063 3.13415 D7 -3.13864 -0.00003 0.00000 -0.00108 -0.00108 -3.13971 D8 -0.00358 -0.00002 0.00000 -0.00070 -0.00070 -0.00428 D9 -0.00070 0.00001 0.00000 0.00064 0.00064 -0.00006 D10 3.13121 0.00003 0.00000 0.00147 0.00147 3.13268 D11 -3.13975 -0.00002 0.00000 -0.00053 -0.00052 -3.14028 D12 -0.00784 0.00001 0.00000 0.00031 0.00031 -0.00753 D13 -0.00877 0.00002 0.00000 0.00034 0.00034 -0.00843 D14 3.11550 -0.00002 0.00000 -0.00224 -0.00225 3.11325 D15 3.13923 0.00001 0.00000 -0.00003 -0.00003 3.13920 D16 -0.01969 -0.00003 0.00000 -0.00261 -0.00261 -0.02230 D17 -0.00825 -0.00000 0.00000 -0.00127 -0.00127 -0.00953 D18 3.10553 -0.00002 0.00000 -0.00171 -0.00171 3.10381 D19 -3.14033 -0.00003 0.00000 -0.00209 -0.00209 3.14077 D20 -0.02655 -0.00004 0.00000 -0.00253 -0.00253 -0.02908 D21 0.01278 -0.00001 0.00000 0.00079 0.00079 0.01357 D22 -3.10034 0.00001 0.00000 0.00124 0.00124 -3.09910 D23 -3.11151 0.00002 0.00000 0.00336 0.00336 -3.10815 D24 0.05855 0.00004 0.00000 0.00381 0.00381 0.06237 D25 0.03194 0.00003 0.00000 0.00515 0.00515 0.03709 D26 -3.10248 -0.00001 0.00000 0.00481 0.00481 -3.09767 D27 -3.12711 -0.00000 0.00000 0.00255 0.00255 -3.12455 D28 0.02166 -0.00004 0.00000 0.00221 0.00221 0.02387 D29 0.28611 -0.00008 0.00000 -0.00114 -0.00114 0.28497 D30 2.98729 -0.00013 0.00000 -0.00742 -0.00742 2.97988 D31 -2.88451 -0.00010 0.00000 -0.00160 -0.00160 -2.88610 D32 -0.18332 -0.00015 0.00000 -0.00788 -0.00787 -0.19120 D33 -3.14084 0.00010 0.00000 0.00425 0.00425 -3.13659 D34 -0.00594 0.00014 0.00000 0.00456 0.00456 -0.00137 Item Value Threshold Converged? Maximum Force 0.002287 0.002500 YES RMS Force 0.000291 0.001667 YES Maximum Displacement 0.009445 0.010000 YES RMS Displacement 0.002284 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4041 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3843 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0856 -DE/DX = -0.0002 ! ! R4 R(2,4) 1.3835 -DE/DX = 0.0001 ! ! R5 R(2,12) 1.0875 -DE/DX = -0.0002 ! ! R6 R(3,5) 1.4099 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0845 -DE/DX = -0.0002 ! ! R8 R(4,6) 1.4147 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0878 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.4273 -DE/DX = -0.0003 ! ! R11 R(5,7) 1.4678 -DE/DX = -0.0001 ! ! R12 R(6,8) 1.3657 -DE/DX = 0.0001 ! ! R13 R(7,9) 1.3558 -DE/DX = 0.0023 ! ! R14 R(7,10) 1.2289 -DE/DX = -0.0006 ! ! R15 R(8,15) 1.0085 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0135 -DE/DX = -0.0001 ! ! R17 R(9,17) 0.9745 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 118.8074 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.6354 -DE/DX = 0.0 ! ! A3 A(3,1,11) 120.5569 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.9557 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 119.9091 -DE/DX = 0.0 ! ! A6 A(4,2,12) 119.135 -DE/DX = 0.0 ! ! A7 A(1,3,5) 121.6646 -DE/DX = -0.0001 ! ! A8 A(1,3,13) 120.2299 -DE/DX = 0.0 ! ! A9 A(5,3,13) 118.1045 -DE/DX = 0.0001 ! ! A10 A(2,4,6) 121.2048 -DE/DX = -0.0001 ! ! A11 A(2,4,14) 120.2693 -DE/DX = 0.0 ! ! A12 A(6,4,14) 118.5236 -DE/DX = 0.0001 ! ! A13 A(3,5,6) 119.4355 -DE/DX = 0.0001 ! ! A14 A(3,5,7) 120.3487 -DE/DX = 0.0002 ! ! A15 A(6,5,7) 120.2084 -DE/DX = -0.0003 ! ! A16 A(4,6,5) 117.9282 -DE/DX = 0.0001 ! ! A17 A(4,6,8) 119.9147 -DE/DX = 0.0 ! ! A18 A(5,6,8) 122.137 -DE/DX = -0.0001 ! ! A19 A(5,7,9) 113.989 -DE/DX = -0.0001 ! ! A20 A(5,7,10) 126.1192 -DE/DX = -0.0002 ! ! A21 A(9,7,10) 119.8905 -DE/DX = 0.0003 ! ! A22 A(6,8,15) 118.6862 -DE/DX = 0.0 ! ! A23 A(6,8,16) 117.3588 -DE/DX = 0.0 ! ! A24 A(15,8,16) 118.9597 -DE/DX = 0.0 ! ! A25 A(7,9,17) 105.1303 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.292 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -179.8546 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) -179.8934 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.04 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) -0.0159 -DE/DX = 0.0 ! ! D6 D(2,1,3,13) 179.6095 -DE/DX = 0.0 ! ! D7 D(11,1,3,5) -179.8306 -DE/DX = 0.0 ! ! D8 D(11,1,3,13) -0.2052 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) -0.0399 -DE/DX = 0.0 ! ! D10 D(1,2,4,14) 179.4053 -DE/DX = 0.0 ! ! D11 D(12,2,4,6) -179.8944 -DE/DX = 0.0 ! ! D12 D(12,2,4,14) -0.4492 -DE/DX = 0.0 ! ! D13 D(1,3,5,6) -0.5024 -DE/DX = 0.0 ! ! D14 D(1,3,5,7) 178.505 -DE/DX = 0.0 ! ! D15 D(13,3,5,6) 179.8645 -DE/DX = 0.0 ! ! D16 D(13,3,5,7) -1.1281 -DE/DX = 0.0 ! ! D17 D(2,4,6,5) -0.4728 -DE/DX = 0.0 ! ! D18 D(2,4,6,8) 177.9335 -DE/DX = 0.0 ! ! D19 D(14,4,6,5) 180.0726 -DE/DX = 0.0 ! ! D20 D(14,4,6,8) -1.5212 -DE/DX = 0.0 ! ! D21 D(3,5,6,4) 0.7322 -DE/DX = 0.0 ! ! D22 D(3,5,6,8) -177.6364 -DE/DX = 0.0 ! ! D23 D(7,5,6,4) -178.2766 -DE/DX = 0.0 ! ! D24 D(7,5,6,8) 3.3548 -DE/DX = 0.0 ! ! D25 D(3,5,7,9) 1.8302 -DE/DX = 0.0 ! ! D26 D(3,5,7,10) -177.7588 -DE/DX = 0.0 ! ! D27 D(6,5,7,9) -179.1701 -DE/DX = 0.0 ! ! D28 D(6,5,7,10) 1.2409 -DE/DX = 0.0 ! ! D29 D(4,6,8,15) 16.393 -DE/DX = -0.0001 ! ! D30 D(4,6,8,16) 171.1594 -DE/DX = -0.0001 ! ! D31 D(5,6,8,15) -165.27 -DE/DX = -0.0001 ! ! D32 D(5,6,8,16) -10.5036 -DE/DX = -0.0001 ! ! D33 D(5,7,9,17) -179.9571 -DE/DX = 0.0001 ! ! D34 D(10,7,9,17) -0.3401 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404109 0.000000 3 C 1.384271 2.400188 0.000000 4 C 2.425727 1.383529 2.782928 0.000000 5 C 2.439865 2.801132 1.409868 2.435197 0.000000 6 C 2.838741 2.437982 2.450073 1.414724 1.427319 7 C 3.776306 4.268665 2.496709 3.787020 1.467849 8 N 4.203732 3.675914 3.712977 2.407026 2.444648 9 O 4.115574 4.968351 2.731770 4.802636 2.368717 10 O 4.838204 5.096884 3.649081 4.327472 2.406488 11 H 1.085565 2.168734 2.150024 3.408784 3.423414 12 H 2.162652 1.087532 3.387737 2.135883 3.888635 13 H 2.145717 3.390190 1.084526 3.867357 2.145816 14 H 3.411635 2.148201 3.870727 1.087819 3.418840 15 H 4.762469 3.969827 4.494618 2.595121 3.334523 16 H 4.771072 4.472814 4.012206 3.306318 2.616024 17 H 5.080779 5.878147 3.696661 5.593032 3.174403 6 7 8 9 10 6 C 0.000000 7 C 2.509999 0.000000 8 N 1.365722 2.895391 0.000000 9 O 3.688284 1.355760 4.240439 0.000000 10 O 2.920414 1.228853 2.701845 2.238007 0.000000 11 H 3.924301 4.645846 5.289183 4.743478 5.777437 12 H 3.415656 5.356147 4.541220 6.028385 6.166559 13 H 3.422681 2.680495 4.584215 2.344991 3.909000 14 H 2.157444 4.662110 2.625349 5.778199 5.007332 15 H 2.050497 3.880435 1.008500 5.225086 3.614971 16 H 2.040734 2.508764 1.013501 3.847105 1.932615 17 H 4.368325 1.864782 4.677651 0.974491 2.226010 11 12 13 14 15 11 H 0.000000 12 H 2.499570 0.000000 13 H 2.482197 4.293696 0.000000 14 H 4.307431 2.461380 4.955161 0.000000 15 H 5.830989 4.661483 5.437167 2.386743 0.000000 16 H 5.843124 5.412972 4.711203 3.625167 1.741855 17 H 5.716828 6.950119 3.299505 6.511276 5.652808 16 17 16 H 0.000000 17 H 4.093582 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861162 -1.518905 0.005980 2 6 0 -2.588136 -0.317691 0.016686 3 6 0 -0.478158 -1.461483 -0.008553 4 6 0 -1.941688 0.905485 0.006824 5 6 0 0.211520 -0.231829 -0.013143 6 6 0 -0.529522 0.988047 -0.013490 7 6 0 1.679010 -0.204498 0.004412 8 7 0 0.080694 2.208754 -0.065521 9 8 0 2.253448 -1.432390 -0.015212 10 8 0 2.384388 0.801071 0.041202 11 1 0 -2.373769 -2.475800 0.012061 12 1 0 -3.675310 -0.341907 0.030556 13 1 0 0.106279 -2.375061 -0.010643 14 1 0 -2.516112 1.829273 0.005534 15 1 0 -0.459202 3.029896 0.160995 16 1 0 1.086143 2.232579 0.059733 17 1 0 3.213239 -1.264467 0.000183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2972866 1.2108183 0.7932277 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19148 -19.13542 -14.34131 -10.31858 -10.24332 Alpha occ. eigenvalues -- -10.19724 -10.19629 -10.19371 -10.18741 -10.18075 Alpha occ. eigenvalues -- -1.10188 -1.00707 -0.92430 -0.84010 -0.76485 Alpha occ. eigenvalues -- -0.73001 -0.65519 -0.61617 -0.58671 -0.52949 Alpha occ. eigenvalues -- -0.51617 -0.50180 -0.48151 -0.45090 -0.44464 Alpha occ. eigenvalues -- -0.43374 -0.42274 -0.39624 -0.38125 -0.36731 Alpha occ. eigenvalues -- -0.35036 -0.31768 -0.30951 -0.27485 -0.25540 Alpha occ. eigenvalues -- -0.20402 Alpha virt. eigenvalues -- -0.03893 0.01442 0.06334 0.07934 0.09320 Alpha virt. eigenvalues -- 0.10628 0.14727 0.17275 0.18309 0.18328 Alpha virt. eigenvalues -- 0.19639 0.24753 0.25729 0.27422 0.31450 Alpha virt. eigenvalues -- 0.33539 0.35637 0.38709 0.39879 0.49781 Alpha virt. eigenvalues -- 0.51143 0.52551 0.53616 0.54952 0.56409 Alpha virt. eigenvalues -- 0.58587 0.59480 0.59957 0.60570 0.61456 Alpha virt. eigenvalues -- 0.62327 0.64113 0.66192 0.66360 0.68237 Alpha virt. eigenvalues -- 0.70061 0.74700 0.75807 0.80230 0.82031 Alpha virt. eigenvalues -- 0.82726 0.82831 0.84686 0.87041 0.88391 Alpha virt. eigenvalues -- 0.90845 0.92410 0.93352 0.94614 0.95493 Alpha virt. eigenvalues -- 0.99927 1.03560 1.04950 1.05310 1.07144 Alpha virt. eigenvalues -- 1.12423 1.14949 1.18115 1.23729 1.27937 Alpha virt. eigenvalues -- 1.29164 1.31009 1.32471 1.33721 1.38102 Alpha virt. eigenvalues -- 1.40882 1.41575 1.45178 1.45853 1.49168 Alpha virt. eigenvalues -- 1.50287 1.51441 1.60309 1.69223 1.69585 Alpha virt. eigenvalues -- 1.74098 1.76831 1.77798 1.80411 1.83046 Alpha virt. eigenvalues -- 1.85509 1.87449 1.89194 1.91661 1.93827 Alpha virt. eigenvalues -- 1.97375 1.99200 2.01859 2.03070 2.07685 Alpha virt. eigenvalues -- 2.13072 2.13812 2.18299 2.22747 2.24917 Alpha virt. eigenvalues -- 2.27445 2.29921 2.32634 2.38592 2.39172 Alpha virt. eigenvalues -- 2.40803 2.49388 2.51447 2.58880 2.61395 Alpha virt. eigenvalues -- 2.62950 2.65414 2.69132 2.70485 2.73226 Alpha virt. eigenvalues -- 2.78261 2.85454 2.87389 2.90364 2.99987 Alpha virt. eigenvalues -- 3.09615 3.23464 3.42918 3.84686 3.91630 Alpha virt. eigenvalues -- 4.08003 4.11150 4.13056 4.23361 4.35908 Alpha virt. eigenvalues -- 4.39571 4.51461 4.74387 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.144947 2 C -0.124634 3 C -0.176756 4 C -0.179844 5 C 0.034337 6 C 0.314704 7 C 0.555277 8 N -0.822726 9 O -0.583095 10 O -0.524776 11 H 0.127672 12 H 0.133047 13 H 0.158924 14 H 0.121213 15 H 0.325733 16 H 0.375034 17 H 0.410835 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017275 2 C 0.008414 3 C -0.017832 4 C -0.058631 5 C 0.034337 6 C 0.314704 7 C 0.555277 8 N -0.121959 9 O -0.172259 10 O -0.524776 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1378.0201 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8872 Y= 0.4536 Z= 0.5130 Tot= 1.1207 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H7N1O2\MILO\10-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\anthranilic_acid_3408\\0,1\C,-0.3721 445698,-2.37111798,-0.1016793798\C,1.0314056272,-2.3911089969,-0.13585 39291\C,-1.0201727972,-1.1503454958,-0.0243433937\C,1.7612490117,-1.21 67451085,-0.0873714361\C,-0.30663518,0.0647866872,0.020872541\C,1.1203 003644,0.041613735,-0.0027511369\C,-1.023784432,1.3445875713,0.0697311 644\N,1.8669732144,1.1816852884,0.0862033057\O,-2.3732548761,1.2192147 648,0.1057281992\O,-0.5122685793,2.4619157292,0.0725827127\H,-0.939601 9668,-3.2958357258,-0.1382855065\H,1.5588403555,-3.3400875711,-0.19892 77983\H,-2.1036488216,-1.1076889535,-0.0029755571\H,2.8485408027,-1.24 57593587,-0.1048322324\H,2.8445722911,1.1403863953,-0.1580628806\H,1.3 78199616,2.0659639408,0.0066104124\H,-2.7128352801,2.132157828,0.13493 65496\\Version=IA64L-G03RevC.02\State=1-A\HF=-476.1825038\RMSD=4.325e- 09\RMSF=5.096e-04\Dipole=0.3269148,-0.2022267,-0.2159662\PG=C01 [X(C7H 7N1O2)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 12 minutes 26.6 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 01:33:51 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-5149.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 6110. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------- anthranilic_acid_3408 --------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-0.3721445698,-2.37111798,-0.1016793798 C,0,1.0314056272,-2.3911089969,-0.1358539291 C,0,-1.0201727972,-1.1503454958,-0.0243433937 C,0,1.7612490117,-1.2167451085,-0.0873714361 C,0,-0.30663518,0.0647866872,0.020872541 C,0,1.1203003644,0.041613735,-0.0027511369 C,0,-1.023784432,1.3445875713,0.0697311644 N,0,1.8669732144,1.1816852884,0.0862033057 O,0,-2.3732548761,1.2192147648,0.1057281992 O,0,-0.5122685793,2.4619157292,0.0725827127 H,0,-0.9396019668,-3.2958357258,-0.1382855065 H,0,1.5588403555,-3.3400875711,-0.1989277983 H,0,-2.1036488216,-1.1076889535,-0.0029755571 H,0,2.8485408027,-1.2457593587,-0.1048322324 H,0,2.8445722911,1.1403863953,-0.1580628806 H,0,1.378199616,2.0659639408,0.0066104124 H,0,-2.7128352801,2.132157828,0.1349365496 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404109 0.000000 3 C 1.384271 2.400188 0.000000 4 C 2.425727 1.383529 2.782928 0.000000 5 C 2.439865 2.801132 1.409868 2.435197 0.000000 6 C 2.838741 2.437982 2.450073 1.414724 1.427319 7 C 3.776306 4.268665 2.496709 3.787020 1.467849 8 N 4.203732 3.675914 3.712977 2.407026 2.444648 9 O 4.115574 4.968351 2.731770 4.802636 2.368717 10 O 4.838204 5.096884 3.649081 4.327472 2.406488 11 H 1.085565 2.168734 2.150024 3.408784 3.423414 12 H 2.162652 1.087532 3.387737 2.135883 3.888635 13 H 2.145717 3.390190 1.084526 3.867357 2.145816 14 H 3.411635 2.148201 3.870727 1.087819 3.418840 15 H 4.762469 3.969827 4.494618 2.595121 3.334523 16 H 4.771072 4.472814 4.012206 3.306318 2.616024 17 H 5.080779 5.878147 3.696661 5.593032 3.174403 6 7 8 9 10 6 C 0.000000 7 C 2.509999 0.000000 8 N 1.365722 2.895391 0.000000 9 O 3.688284 1.355760 4.240439 0.000000 10 O 2.920414 1.228853 2.701845 2.238007 0.000000 11 H 3.924301 4.645846 5.289183 4.743478 5.777437 12 H 3.415656 5.356147 4.541220 6.028385 6.166559 13 H 3.422681 2.680495 4.584215 2.344991 3.909000 14 H 2.157444 4.662110 2.625349 5.778199 5.007332 15 H 2.050497 3.880435 1.008500 5.225086 3.614971 16 H 2.040734 2.508764 1.013501 3.847105 1.932615 17 H 4.368325 1.864782 4.677651 0.974491 2.226010 11 12 13 14 15 11 H 0.000000 12 H 2.499570 0.000000 13 H 2.482197 4.293696 0.000000 14 H 4.307431 2.461380 4.955161 0.000000 15 H 5.830989 4.661483 5.437167 2.386743 0.000000 16 H 5.843124 5.412972 4.711203 3.625167 1.741855 17 H 5.716828 6.950119 3.299505 6.511276 5.652808 16 17 16 H 0.000000 17 H 4.093582 0.000000 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.861162 -1.518905 0.005980 2 6 0 -2.588136 -0.317691 0.016686 3 6 0 -0.478158 -1.461483 -0.008553 4 6 0 -1.941688 0.905485 0.006824 5 6 0 0.211520 -0.231829 -0.013143 6 6 0 -0.529522 0.988047 -0.013490 7 6 0 1.679010 -0.204498 0.004412 8 7 0 0.080694 2.208754 -0.065521 9 8 0 2.253448 -1.432390 -0.015212 10 8 0 2.384388 0.801071 0.041202 11 1 0 -2.373769 -2.475800 0.012061 12 1 0 -3.675310 -0.341907 0.030556 13 1 0 0.106279 -2.375061 -0.010643 14 1 0 -2.516112 1.829273 0.005534 15 1 0 -0.459202 3.029896 0.160995 16 1 0 1.086143 2.232579 0.059733 17 1 0 3.213239 -1.264467 0.000183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2972866 1.2108183 0.7932277 125 basis functions, 192 primitive gaussians, 125 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 500.4200632885 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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) 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) SCF Done: E(RPBE+HF-PBE) = -473.074213605 A.U. after 12 cycles Convg = 0.7386D-08 -V/T = 2.0084 S**2 = 0.0000 NROrb= 125 NOA= 36 NOB= 36 NVA= 89 NVB= 89 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 103.8369 Anisotropy = 138.4933 XX= 80.6397 YX= -27.9309 ZX= 1.2704 XY= -27.8987 YY= 34.7135 ZY= 0.3792 XZ= 0.4894 YZ= 1.0320 ZZ= 196.1575 Eigenvalues: 21.5246 93.8203 196.1658 2 C Isotropic = 86.3061 Anisotropy = 161.8856 XX= -5.2211 YX= 2.1969 ZX= 2.6255 XY= 1.7262 YY= 69.9427 ZY= -0.0760 XZ= 2.4963 YZ= 0.4603 ZZ= 194.1965 Eigenvalues: -5.3050 69.9933 194.2298 3 C Isotropic = 87.6629 Anisotropy = 158.1932 XX= 54.1909 YX= 31.1416 ZX= 1.0935 XY= 22.2180 YY= 15.6796 ZY= 0.2781 XZ= 0.6223 YZ= 0.3648 ZZ= 193.1184 Eigenvalues: 2.0324 67.8313 193.1251 4 C Isotropic = 104.2110 Anisotropy = 114.7869 XX= 75.1510 YX= 33.6356 ZX= 1.7276 XY= 32.2683 YY= 56.8457 ZY= 0.6032 XZ= 0.8648 YZ= 4.7416 ZZ= 180.6364 Eigenvalues: 31.7868 100.1106 180.7356 5 C Isotropic = 109.0959 Anisotropy = 108.0528 XX= 57.9330 YX= 3.8590 ZX= -0.1450 XY= -0.2959 YY= 88.2452 ZY= 0.4720 XZ= 0.0895 YZ= -3.3003 ZZ= 181.1096 Eigenvalues: 57.8286 88.3281 181.1312 6 C Isotropic = 73.3309 Anisotropy = 151.5087 XX= 32.4299 YX= -11.2106 ZX= 1.7595 XY= -4.7647 YY= 13.2648 ZY= 0.0975 XZ= 2.9104 YZ= -0.3152 ZZ= 174.2979 Eigenvalues: 10.3694 35.2865 174.3367 7 C Isotropic = 53.2444 Anisotropy = 88.4751 XX= 16.9200 YX= 37.3978 ZX= -0.7601 XY= 63.1681 YY= 30.6319 ZY= -1.1722 XZ= 0.2909 YZ= -1.7585 ZZ= 112.1814 Eigenvalues: -26.9767 74.4821 112.2278 8 N Isotropic = 203.4201 Anisotropy = 58.5161 XX= 172.8631 YX= 42.2610 ZX= 3.5145 XY= 34.2850 YY= 220.6102 ZY= -1.4867 XZ= -10.4144 YZ= -3.5435 ZZ= 216.7870 Eigenvalues: 151.5786 216.2509 242.4308 9 O Isotropic = 166.6192 Anisotropy = 162.7630 XX= 87.1606 YX= -48.3510 ZX= -2.5728 XY= -143.3845 YY= 226.2238 ZY= -0.7399 XZ= 3.2679 YZ= -0.7083 ZZ= 186.4731 Eigenvalues: 38.2639 186.4658 275.1278 10 O Isotropic = -12.0120 Anisotropy = 459.4814 XX= -140.5983 YX= -28.1606 ZX= -7.2064 XY= -10.4013 YY= -189.6521 ZY= -8.7574 XZ= 19.8773 YZ= 11.3854 ZZ= 294.2145 Eigenvalues: -196.3457 -133.9992 294.3090 11 H Isotropic = 25.4178 Anisotropy = 3.4357 XX= 26.9559 YX= 0.7966 ZX= -0.0012 XY= 0.5897 YY= 27.0696 ZY= 0.0549 XZ= -0.0932 YZ= 0.0323 ZZ= 22.2279 Eigenvalues: 22.2268 26.3183 27.7083 12 H Isotropic = 24.8499 Anisotropy = 2.8705 XX= 26.1511 YX= 0.4817 ZX= 0.0208 XY= 0.3403 YY= 26.4878 ZY= 0.0395 XZ= -0.0902 YZ= 0.0215 ZZ= 21.9109 Eigenvalues: 21.9104 25.8758 26.7636 13 H Isotropic = 23.9248 Anisotropy = 6.1153 XX= 27.1790 YX= 1.5860 ZX= -0.0303 XY= 1.3216 YY= 25.4322 ZY= 0.1023 XZ= -0.0955 YZ= -0.0203 ZZ= 19.1634 Eigenvalues: 19.1624 24.6104 28.0017 14 H Isotropic = 25.6538 Anisotropy = 3.9744 XX= 28.2244 YX= 0.3742 ZX= 0.0698 XY= 0.2856 YY= 26.9203 ZY= -0.0170 XZ= -0.0346 YZ= 0.2049 ZZ= 21.8166 Eigenvalues: 21.8148 26.8431 28.3034 15 H Isotropic = 28.5874 Anisotropy = 13.7251 XX= 27.6171 YX= -1.9641 ZX= -0.3000 XY= -4.6820 YY= 36.1660 ZY= 1.8370 XZ= -0.7216 YZ= 3.3250 ZZ= 21.9791 Eigenvalues: 21.5231 26.5017 37.7374 16 H Isotropic = 24.2040 Anisotropy = 16.8804 XX= 35.4052 YX= -1.7267 ZX= 0.8433 XY= 1.1596 YY= 25.2979 ZY= 0.7605 XZ= 1.2316 YZ= 0.3058 ZZ= 11.9089 Eigenvalues: 11.8411 25.3133 35.4576 17 H Isotropic = 26.7914 Anisotropy = 12.5637 XX= 34.0001 YX= -2.7391 ZX= -0.0135 XY= -5.0593 YY= 22.1342 ZY= -0.0905 XZ= 0.1736 YZ= 0.0728 ZZ= 24.2401 Eigenvalues: 20.9675 24.2395 35.1673 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16135 -19.11063 -14.32583 -10.31157 -10.23859 Alpha occ. eigenvalues -- -10.19226 -10.18977 -10.18688 -10.18057 -10.17259 Alpha occ. eigenvalues -- -1.14570 -1.04981 -0.95606 -0.87366 -0.79495 Alpha occ. eigenvalues -- -0.75682 -0.68048 -0.64064 -0.60809 -0.55165 Alpha occ. eigenvalues -- -0.53155 -0.52019 -0.49242 -0.47004 -0.46655 Alpha occ. eigenvalues -- -0.44991 -0.44011 -0.40389 -0.40035 -0.37941 Alpha occ. eigenvalues -- -0.36361 -0.32848 -0.31743 -0.28395 -0.26900 Alpha occ. eigenvalues -- -0.21143 Alpha virt. eigenvalues -- -0.03147 0.02411 0.07441 0.11494 0.13044 Alpha virt. eigenvalues -- 0.13895 0.18040 0.19736 0.20580 0.22317 Alpha virt. eigenvalues -- 0.23540 0.27015 0.28026 0.29694 0.34942 Alpha virt. eigenvalues -- 0.36913 0.40361 0.43059 0.46906 0.58353 Alpha virt. eigenvalues -- 0.61657 0.69311 0.70093 0.71669 0.73965 Alpha virt. eigenvalues -- 0.74436 0.76030 0.80616 0.80741 0.82740 Alpha virt. eigenvalues -- 0.83447 0.84624 0.85668 0.88807 0.89786 Alpha virt. eigenvalues -- 0.92892 0.97878 0.98029 0.98915 1.04327 Alpha virt. eigenvalues -- 1.07660 1.10739 1.15085 1.15812 1.18614 Alpha virt. eigenvalues -- 1.23829 1.25583 1.32227 1.38613 1.41706 Alpha virt. eigenvalues -- 1.43945 1.44939 1.47880 1.51586 1.53654 Alpha virt. eigenvalues -- 1.54763 1.59752 1.61262 1.68344 1.72392 Alpha virt. eigenvalues -- 1.76487 1.83461 1.90314 1.92769 2.04036 Alpha virt. eigenvalues -- 2.06515 2.07873 2.11795 2.12783 2.22397 Alpha virt. eigenvalues -- 2.24153 2.28303 2.33564 2.35301 2.37890 Alpha virt. eigenvalues -- 2.44739 2.48428 2.56067 2.61592 2.65494 Alpha virt. eigenvalues -- 2.74085 2.76003 2.78567 2.79248 2.88396 Alpha virt. eigenvalues -- 2.89948 3.10506 3.19975 3.53835 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.161494 2 C -0.133040 3 C -0.100646 4 C -0.125127 5 C -0.185185 6 C 0.307856 7 C 0.720525 8 N -0.659359 9 O -0.482989 10 O -0.543046 11 H 0.143745 12 H 0.151381 13 H 0.168203 14 H 0.135519 15 H 0.224122 16 H 0.252995 17 H 0.286541 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017749 2 C 0.018341 3 C 0.067557 4 C 0.010392 5 C -0.185185 6 C 0.307856 7 C 0.720525 8 N -0.182242 9 O -0.196449 10 O -0.543046 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1377.7965 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5276 Y= 0.6409 Z= 0.5703 Tot= 1.0072 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H7N1O2\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\anthranilic_acid_3408 \\0,1\C,0,-0.3721445698,-2.37111798,-0.1016793798\C,0,1.0314056272,-2. 3911089969,-0.1358539291\C,0,-1.0201727972,-1.1503454958,-0.0243433937 \C,0,1.7612490117,-1.2167451085,-0.0873714361\C,0,-0.30663518,0.064786 6872,0.020872541\C,0,1.1203003644,0.041613735,-0.0027511369\C,0,-1.023 784432,1.3445875713,0.0697311644\N,0,1.8669732144,1.1816852884,0.08620 33057\O,0,-2.3732548761,1.2192147648,0.1057281992\O,0,-0.5122685793,2. 4619157292,0.0725827127\H,0,-0.9396019668,-3.2958357258,-0.1382855065\ H,0,1.5588403555,-3.3400875711,-0.1989277983\H,0,-2.1036488216,-1.1076 889535,-0.0029755571\H,0,2.8485408027,-1.2457593587,-0.1048322324\H,0, 2.8445722911,1.1403863953,-0.1580628806\H,0,1.378199616,2.0659639408,0 .0066104124\H,0,-2.7128352801,2.132157828,0.1349365496\\Version=IA64L- G03RevC.02\State=1-A\HF=-473.0742136\RMSD=7.386e-09\Dipole=0.3187962,- 0.0420721,-0.23154\PG=C01 [X(C7H7N1O2)]\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 32.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 01:34:24 2007.