Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4916.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4917. 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 16-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) --------------------------------- -------------------- isethionic_acid_7545 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.1256 -0.7052 -0.1024 C -0.4148 -0.649 -0.1307 O 1.5874 -2.0503 -0.0929 O -1.2066 1.5769 1.3484 O -2.4723 1.0894 -0.8506 O -0.0719 2.0257 -0.9243 S -1.0481 1.0441 -0.1414 H 1.5122 -0.1994 0.7844 H 1.5351 -0.2202 -0.9909 H -0.7769 -1.1597 -1.0251 H -0.8255 -1.1652 0.74 H 2.5652 -1.9772 -0.1092 H -1.5094 2.3903 1.4949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 estimate D2E/DX2 ! ! R2 R(1,3) 1.4222 estimate D2E/DX2 ! ! R3 R(1,8) 1.0917 estimate D2E/DX2 ! ! R4 R(1,9) 1.0919 estimate D2E/DX2 ! ! R5 R(2,7) 1.8077 estimate D2E/DX2 ! ! R6 R(2,10) 1.0917 estimate D2E/DX2 ! ! R7 R(2,11) 1.0924 estimate D2E/DX2 ! ! R8 R(3,12) 0.9807 estimate D2E/DX2 ! ! R9 R(4,7) 1.5901 estimate D2E/DX2 ! ! R10 R(4,13) 0.8802 estimate D2E/DX2 ! ! R11 R(5,7) 1.5917 estimate D2E/DX2 ! ! R12 R(6,7) 1.5904 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.0412 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.6016 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.095 estimate D2E/DX2 ! ! A4 A(3,1,8) 108.5298 estimate D2E/DX2 ! ! A5 A(3,1,9) 107.6828 estimate D2E/DX2 ! ! A6 A(8,1,9) 108.8074 estimate D2E/DX2 ! ! A7 A(1,2,7) 112.6 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.2314 estimate D2E/DX2 ! ! A9 A(1,2,11) 110.1087 estimate D2E/DX2 ! ! A10 A(7,2,10) 108.4868 estimate D2E/DX2 ! ! A11 A(7,2,11) 108.3969 estimate D2E/DX2 ! ! A12 A(10,2,11) 107.8936 estimate D2E/DX2 ! ! A13 A(1,3,12) 104.6639 estimate D2E/DX2 ! ! A14 A(7,4,13) 119.9908 estimate D2E/DX2 ! ! A15 A(2,7,4) 110.072 estimate D2E/DX2 ! ! A16 A(2,7,5) 110.0458 estimate D2E/DX2 ! ! A17 A(2,7,6) 111.4659 estimate D2E/DX2 ! ! A18 A(4,7,5) 108.5864 estimate D2E/DX2 ! ! A19 A(4,7,6) 108.3959 estimate D2E/DX2 ! ! A20 A(5,7,6) 108.1991 estimate D2E/DX2 ! ! D1 D(3,1,2,7) 179.9241 estimate D2E/DX2 ! ! D2 D(3,1,2,10) -59.4805 estimate D2E/DX2 ! ! D3 D(3,1,2,11) 58.8303 estimate D2E/DX2 ! ! D4 D(8,1,2,7) 59.3687 estimate D2E/DX2 ! ! D5 D(8,1,2,10) 179.9641 estimate D2E/DX2 ! ! D6 D(8,1,2,11) -61.7251 estimate D2E/DX2 ! ! D7 D(9,1,2,7) -60.9139 estimate D2E/DX2 ! ! D8 D(9,1,2,10) 59.6815 estimate D2E/DX2 ! ! D9 D(9,1,2,11) 177.9923 estimate D2E/DX2 ! ! D10 D(2,1,3,12) 177.9356 estimate D2E/DX2 ! ! D11 D(8,1,3,12) -60.2913 estimate D2E/DX2 ! ! D12 D(9,1,3,12) 57.337 estimate D2E/DX2 ! ! D13 D(1,2,7,4) -87.536 estimate D2E/DX2 ! ! D14 D(1,2,7,5) 152.8237 estimate D2E/DX2 ! ! D15 D(1,2,7,6) 32.7763 estimate D2E/DX2 ! ! D16 D(10,2,7,4) 151.4421 estimate D2E/DX2 ! ! D17 D(10,2,7,5) 31.8018 estimate D2E/DX2 ! ! D18 D(10,2,7,6) -88.2456 estimate D2E/DX2 ! ! D19 D(11,2,7,4) 34.5305 estimate D2E/DX2 ! ! D20 D(11,2,7,5) -85.1098 estimate D2E/DX2 ! ! D21 D(11,2,7,6) 154.8427 estimate D2E/DX2 ! ! D22 D(13,4,7,2) -179.8105 estimate D2E/DX2 ! ! D23 D(13,4,7,5) -59.2871 estimate D2E/DX2 ! ! D24 D(13,4,7,6) 58.041 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 66 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541685 0.000000 3 O 1.422197 2.444151 0.000000 4 O 3.570988 2.787349 4.800038 0.000000 5 O 4.089655 2.788117 5.187773 2.583651 0.000000 6 O 3.093112 2.810943 4.478647 2.579560 2.577598 7 S 2.790438 1.807698 4.064914 1.590126 1.591654 8 H 1.091654 2.180109 2.049669 3.296242 4.495606 9 H 1.091947 2.173919 2.039217 4.027259 4.218292 10 H 2.162742 1.091734 2.692969 3.647893 2.821929 11 H 2.174403 1.092362 2.701705 2.834519 3.213282 12 H 1.921062 3.262664 0.980664 5.383558 5.943914 13 H 4.367690 3.616361 5.641827 0.880210 2.849717 6 7 8 9 10 6 O 0.000000 7 S 1.590421 0.000000 8 H 3.221816 2.993081 0.000000 9 H 2.762418 2.998838 1.775570 0.000000 10 H 3.264040 2.389814 3.071880 2.495831 0.000000 11 H 3.676908 2.389021 2.529740 3.075951 1.765778 12 H 4.862293 4.710120 2.251200 2.219358 3.560451 13 H 2.837581 2.168532 4.042453 4.718357 4.414686 11 12 13 11 H 0.000000 12 H 3.588500 0.000000 13 H 3.698537 6.184704 0.000000 Framework group C1[X(C2H6O4S)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870997 -0.331621 -0.117374 2 6 0 -0.773422 0.680862 0.266029 3 8 0 -3.166184 0.201179 0.130131 4 8 0 1.403014 -0.761250 1.242121 5 8 0 1.896011 1.249620 -0.303391 6 8 0 0.929298 -0.927487 -1.288114 7 16 0 0.892561 0.044751 -0.030004 8 1 0 -1.759936 -1.253983 0.455881 9 1 0 -1.807634 -0.568649 -1.181400 10 1 0 -0.904930 1.592762 -0.319655 11 1 0 -0.858824 0.945246 1.322468 12 1 0 -3.784096 -0.496765 -0.174435 13 1 0 2.203831 -1.126564 1.239296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1597953 1.1926987 1.1826267 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.0643671416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) 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) 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) = -778.761366344 A.U. after 17 cycles Convg = 0.3280D-08 -V/T = 2.0066 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.14438 -19.23111 -19.17122 -19.14290 -19.13986 Alpha occ. eigenvalues -- -10.26870 -10.26839 -8.16746 -6.13427 -6.13029 Alpha occ. eigenvalues -- -6.12986 -1.15269 -1.04387 -1.01743 -0.93910 Alpha occ. eigenvalues -- -0.82920 -0.73383 -0.66081 -0.57531 -0.53586 Alpha occ. eigenvalues -- -0.51238 -0.50005 -0.48007 -0.44432 -0.43221 Alpha occ. eigenvalues -- -0.42243 -0.38196 -0.36393 -0.31857 -0.30295 Alpha occ. eigenvalues -- -0.29255 -0.28160 -0.26414 Alpha virt. eigenvalues -- -0.01998 0.02431 0.03326 0.06248 0.08443 Alpha virt. eigenvalues -- 0.09509 0.11082 0.12288 0.13869 0.17863 Alpha virt. eigenvalues -- 0.18392 0.21830 0.33330 0.36951 0.38333 Alpha virt. eigenvalues -- 0.42428 0.48878 0.50568 0.54692 0.56408 Alpha virt. eigenvalues -- 0.58920 0.62553 0.72879 0.78035 0.78268 Alpha virt. eigenvalues -- 0.79066 0.81205 0.81992 0.84197 0.86880 Alpha virt. eigenvalues -- 0.88263 0.89962 0.92243 0.93383 0.95049 Alpha virt. eigenvalues -- 0.96813 0.97152 1.02481 1.02934 1.05229 Alpha virt. eigenvalues -- 1.06135 1.08371 1.13270 1.16331 1.18498 Alpha virt. eigenvalues -- 1.22118 1.32546 1.36223 1.41844 1.47233 Alpha virt. eigenvalues -- 1.48769 1.60014 1.66784 1.70481 1.71680 Alpha virt. eigenvalues -- 1.74277 1.74863 1.77237 1.83079 1.83423 Alpha virt. eigenvalues -- 1.84566 1.84856 1.88793 1.91285 1.92610 Alpha virt. eigenvalues -- 2.02244 2.06801 2.08303 2.10626 2.11986 Alpha virt. eigenvalues -- 2.17037 2.29652 2.32599 2.36895 2.41733 Alpha virt. eigenvalues -- 2.45003 2.53505 2.59524 2.63231 2.67217 Alpha virt. eigenvalues -- 2.84115 3.68022 3.69775 3.77572 3.91337 Alpha virt. eigenvalues -- 3.95601 4.15150 4.37318 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.038517 2 C -0.495669 3 O -0.619705 4 O -0.596150 5 O -0.549190 6 O -0.556083 7 S 1.169724 8 H 0.153434 9 H 0.177627 10 H 0.257929 11 H 0.230052 12 H 0.406628 13 H 0.459920 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.292545 2 C -0.007687 3 O -0.213078 4 O -0.136230 5 O -0.549190 6 O -0.556083 7 S 1.169724 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1044.5935 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8584 Y= -1.9979 Z= 2.7185 Tot= 4.4218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.123875873 RMS 0.026889302 Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00268 0.01398 0.02750 0.03496 Eigenvalues --- 0.04785 0.04930 0.05640 0.07818 0.08223 Eigenvalues --- 0.08306 0.11577 0.12132 0.13854 0.16000 Eigenvalues --- 0.16000 0.18013 0.21623 0.21959 0.22058 Eigenvalues --- 0.25000 0.25520 0.28370 0.34541 0.34589 Eigenvalues --- 0.34613 0.34622 0.42131 0.51256 0.52866 Eigenvalues --- 0.53116 0.53175 0.768931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=7.921D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.427D-01. Angle between NR and scaled steps= 33.98 degrees. Angle between quadratic step and forces= 21.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05093555 RMS(Int)= 0.00175357 Iteration 2 RMS(Cart)= 0.00241618 RMS(Int)= 0.00068657 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00068657 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91336 -0.00922 0.00000 -0.01752 -0.01752 2.89584 R2 2.68756 0.00354 0.00000 0.00534 0.00534 2.69290 R3 2.06293 0.00527 0.00000 0.00894 0.00894 2.07187 R4 2.06348 0.00312 0.00000 0.00531 0.00531 2.06879 R5 3.41605 -0.00752 0.00000 -0.01510 -0.01510 3.40095 R6 2.06308 0.00008 0.00000 0.00014 0.00014 2.06322 R7 2.06427 0.00230 0.00000 0.00391 0.00391 2.06818 R8 1.85319 -0.01100 0.00000 -0.01456 -0.01456 1.83862 R9 3.00490 0.01142 0.00000 0.01474 0.01474 3.01965 R10 1.66336 0.12388 0.00000 0.12245 0.12245 1.78581 R11 3.00779 -0.09532 0.00000 -0.12357 -0.12357 2.88422 R12 3.00546 -0.09268 0.00000 -0.11977 -0.11977 2.88569 A1 1.93803 -0.02554 0.00000 -0.05512 -0.05510 1.88294 A2 1.93036 0.00169 0.00000 -0.00008 0.00012 1.93049 A3 1.92152 -0.00075 0.00000 -0.00584 -0.00554 1.91598 A4 1.89420 0.01235 0.00000 0.02897 0.02853 1.92273 A5 1.87942 0.01505 0.00000 0.03699 0.03652 1.91594 A6 1.89905 -0.00194 0.00000 -0.00272 -0.00320 1.89585 A7 1.96524 -0.00293 0.00000 -0.00694 -0.00692 1.95832 A8 1.90645 0.00767 0.00000 0.02104 0.02090 1.92734 A9 1.92176 0.00102 0.00000 0.00415 0.00410 1.92586 A10 1.89345 -0.00821 0.00000 -0.02520 -0.02512 1.86833 A11 1.89188 0.00177 0.00000 0.00365 0.00367 1.89556 A12 1.88310 0.00063 0.00000 0.00312 0.00296 1.88606 A13 1.82673 0.00594 0.00000 0.01475 0.01475 1.84148 A14 2.09424 -0.02986 0.00000 -0.07415 -0.07415 2.02009 A15 1.92112 -0.04308 0.00000 -0.09874 -0.10039 1.82073 A16 1.92066 -0.00423 0.00000 -0.01051 -0.01067 1.90999 A17 1.94545 -0.00724 0.00000 -0.01788 -0.01825 1.92720 A18 1.89519 0.01622 0.00000 0.03051 0.02812 1.92331 A19 1.89187 0.01759 0.00000 0.03222 0.02931 1.92117 A20 1.88843 0.02278 0.00000 0.06908 0.06828 1.95671 D1 3.14027 0.00191 0.00000 0.00584 0.00586 -3.13706 D2 -1.03813 -0.00509 0.00000 -0.01602 -0.01613 -1.05426 D3 1.02678 0.00092 0.00000 0.00296 0.00298 1.02976 D4 1.03618 0.00216 0.00000 0.00597 0.00591 1.04208 D5 3.14097 -0.00483 0.00000 -0.01589 -0.01608 3.12489 D6 -1.07731 0.00117 0.00000 0.00309 0.00303 -1.07428 D7 -1.06315 0.00398 0.00000 0.01320 0.01337 -1.04978 D8 1.04164 -0.00302 0.00000 -0.00866 -0.00861 1.03303 D9 3.10655 0.00299 0.00000 0.01032 0.01050 3.11705 D10 3.10556 -0.00051 0.00000 -0.00129 -0.00140 3.10416 D11 -1.05228 -0.00641 0.00000 -0.01714 -0.01785 -1.07013 D12 1.00072 0.00612 0.00000 0.01532 0.01613 1.01685 D13 -1.52779 0.00140 0.00000 0.00382 0.00372 -1.52407 D14 2.66728 0.01105 0.00000 0.03470 0.03410 2.70137 D15 0.57205 -0.01003 0.00000 -0.03342 -0.03257 0.53948 D16 2.64316 -0.00073 0.00000 -0.00090 -0.00109 2.64207 D17 0.55505 0.00892 0.00000 0.02998 0.02929 0.58433 D18 -1.54018 -0.01217 0.00000 -0.03814 -0.03738 -1.57756 D19 0.60267 0.00201 0.00000 0.00709 0.00694 0.60961 D20 -1.48545 0.01166 0.00000 0.03797 0.03731 -1.44813 D21 2.70252 -0.00942 0.00000 -0.03015 -0.02936 2.67316 D22 -3.13829 -0.00117 0.00000 -0.00333 -0.00336 3.14154 D23 -1.03476 -0.02235 0.00000 -0.05703 -0.05831 -1.09307 D24 1.01301 0.02330 0.00000 0.05955 0.06086 1.07387 Item Value Threshold Converged? Maximum Force 0.123876 0.002500 NO RMS Force 0.026889 0.001667 NO Maximum Displacement 0.181413 0.010000 NO RMS Displacement 0.052025 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532413 0.000000 3 O 1.425020 2.391693 0.000000 4 O 3.449668 2.686064 4.641605 0.000000 5 O 4.013966 2.719619 5.074904 2.562601 0.000000 6 O 3.009034 2.736519 4.394255 2.561322 2.532959 7 S 2.769774 1.799706 4.019723 1.597929 1.526264 8 H 1.096385 2.175569 2.076027 3.162353 4.414156 9 H 1.094754 2.163812 2.069977 3.930705 4.147581 10 H 2.169859 1.091807 2.653902 3.556607 2.749425 11 H 2.170754 1.094432 2.642654 2.704152 3.136945 12 H 1.928420 3.222698 0.972957 5.256777 5.855050 13 H 4.299649 3.571247 5.546882 0.945009 2.843073 6 7 8 9 10 6 O 0.000000 7 S 1.527041 0.000000 8 H 3.135073 2.975957 0.000000 9 H 2.682279 2.966554 1.779659 0.000000 10 H 3.192800 2.362856 3.080078 2.498925 0.000000 11 H 3.600596 2.386143 2.527320 3.072699 1.769414 12 H 4.818331 4.691587 2.295287 2.269253 3.525244 13 H 2.833964 2.181314 3.953295 4.662792 4.373133 11 12 13 11 H 0.000000 12 H 3.534488 0.000000 13 H 3.630429 6.120878 0.000000 Framework group C1[X(C2H6O4S)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829734 -0.339142 0.173787 2 6 0 0.751399 0.635836 -0.310881 3 8 0 3.100551 0.213392 -0.158495 4 8 0 -1.293931 -0.865872 -1.192040 5 8 0 -1.859271 1.242816 0.149880 6 8 0 -0.909059 -0.781889 1.338808 7 16 0 -0.910003 0.051132 0.058991 8 1 0 1.707029 -1.318600 -0.303358 9 1 0 1.753412 -0.466600 1.258414 10 1 0 0.866046 1.604970 0.178688 11 1 0 0.835122 0.789390 -1.391248 12 1 0 3.756643 -0.412844 0.193668 13 1 0 -2.151327 -1.262168 -1.162682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2367017 1.2408876 1.2352443 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.8144655038 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -778.803908338 A.U. after 16 cycles Convg = 0.5896D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.058931228 RMS 0.013656584 Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00268 0.01398 0.02750 0.03541 Eigenvalues --- 0.04786 0.05259 0.05765 0.08185 0.08440 Eigenvalues --- 0.09075 0.11232 0.12118 0.13621 0.15770 Eigenvalues --- 0.16008 0.17538 0.20846 0.21853 0.22445 Eigenvalues --- 0.24833 0.25595 0.28402 0.34541 0.34586 Eigenvalues --- 0.34613 0.34619 0.36706 0.42151 0.51303 Eigenvalues --- 0.52994 0.53416 0.844051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.826 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.04373 -1.04373 Cosine: 0.826 > 0.500 Length: 1.213 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.08047498 RMS(Int)= 0.00411037 Iteration 2 RMS(Cart)= 0.00445977 RMS(Int)= 0.00086886 Iteration 3 RMS(Cart)= 0.00001569 RMS(Int)= 0.00086876 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086876 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89584 -0.00372 -0.00958 0.00252 -0.00706 2.88878 R2 2.69290 0.00032 0.00292 -0.00342 -0.00050 2.69240 R3 2.07187 0.00202 0.00489 -0.00144 0.00345 2.07532 R4 2.06879 0.00127 0.00290 -0.00064 0.00226 2.07105 R5 3.40095 -0.00231 -0.00826 0.00537 -0.00290 3.39806 R6 2.06322 0.00007 0.00008 0.00011 0.00018 2.06340 R7 2.06818 0.00020 0.00214 -0.00276 -0.00062 2.06756 R8 1.83862 -0.00353 -0.00797 0.00336 -0.00461 1.83401 R9 3.01965 0.01459 0.00806 0.01865 0.02671 3.04636 R10 1.78581 0.03086 0.06698 -0.03668 0.03029 1.81610 R11 2.88422 -0.05893 -0.06759 -0.02930 -0.09689 2.78733 R12 2.88569 -0.05710 -0.06551 -0.02796 -0.09347 2.79222 A1 1.88294 -0.01176 -0.03014 0.00303 -0.02708 1.85585 A2 1.93049 0.00026 0.00007 -0.00605 -0.00586 1.92463 A3 1.91598 -0.00002 -0.00303 0.00406 0.00132 1.91730 A4 1.92273 0.00571 0.01560 -0.00211 0.01302 1.93575 A5 1.91594 0.00706 0.01998 0.00349 0.02315 1.93910 A6 1.89585 -0.00114 -0.00175 -0.00229 -0.00445 1.89140 A7 1.95832 0.00130 -0.00378 0.01311 0.00936 1.96769 A8 1.92734 0.00307 0.01143 -0.00294 0.00845 1.93579 A9 1.92586 0.00010 0.00224 0.00262 0.00482 1.93068 A10 1.86833 -0.00526 -0.01374 -0.01019 -0.02391 1.84443 A11 1.89556 -0.00035 0.00201 -0.00663 -0.00468 1.89088 A12 1.88606 0.00096 0.00162 0.00335 0.00472 1.89078 A13 1.84148 0.00527 0.00807 0.01602 0.02409 1.86557 A14 2.02009 -0.02031 -0.04056 -0.03901 -0.07957 1.94051 A15 1.82073 -0.02577 -0.05491 -0.03979 -0.09757 1.72316 A16 1.90999 -0.00035 -0.00584 0.01711 0.00930 1.91929 A17 1.92720 -0.00256 -0.00998 0.01124 -0.00124 1.92596 A18 1.92331 0.00522 0.01538 -0.02387 -0.01088 1.91243 A19 1.92117 0.00551 0.01603 -0.02829 -0.01576 1.90541 A20 1.95671 0.01509 0.03735 0.05666 0.09275 2.04945 D1 -3.13706 0.00078 0.00320 -0.02767 -0.02441 3.12171 D2 -1.05426 -0.00293 -0.00882 -0.03394 -0.04279 -1.09705 D3 1.02976 0.00028 0.00163 -0.02998 -0.02830 1.00146 D4 1.04208 0.00102 0.00323 -0.02337 -0.02022 1.02186 D5 3.12489 -0.00269 -0.00880 -0.02964 -0.03860 3.08628 D6 -1.07428 0.00051 0.00166 -0.02568 -0.02411 -1.09839 D7 -1.04978 0.00228 0.00731 -0.01931 -0.01188 -1.06166 D8 1.03303 -0.00143 -0.00471 -0.02558 -0.03026 1.00276 D9 3.11705 0.00178 0.00574 -0.02162 -0.01577 3.10127 D10 3.10416 0.00001 -0.00077 0.00090 0.00004 3.10420 D11 -1.07013 -0.00357 -0.00976 -0.00587 -0.01621 -1.08634 D12 1.01685 0.00299 0.00882 -0.00782 0.00169 1.01854 D13 -1.52407 0.00098 0.00203 0.10228 0.10402 -1.42005 D14 2.70137 0.00885 0.01865 0.14315 0.16146 2.86283 D15 0.53948 -0.00823 -0.01782 0.05231 0.03517 0.57465 D16 2.64207 -0.00012 -0.00060 0.10474 0.10386 2.74593 D17 0.58433 0.00775 0.01602 0.14560 0.16130 0.74563 D18 -1.57756 -0.00933 -0.02045 0.05476 0.03501 -1.54255 D19 0.60961 0.00171 0.00379 0.10958 0.11302 0.72263 D20 -1.44813 0.00958 0.02041 0.15045 0.17046 -1.27767 D21 2.67316 -0.00750 -0.01606 0.05961 0.04417 2.71733 D22 3.14154 -0.00098 -0.00184 -0.00609 -0.00773 3.13381 D23 -1.09307 -0.01297 -0.03189 -0.01926 -0.05066 -1.14373 D24 1.07387 0.01361 0.03329 0.01661 0.04922 1.12309 Item Value Threshold Converged? Maximum Force 0.058931 0.002500 NO RMS Force 0.013657 0.001667 NO Maximum Displacement 0.223622 0.010000 NO RMS Displacement 0.081472 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528676 0.000000 3 O 1.424755 2.364686 0.000000 4 O 3.284592 2.590776 4.451695 0.000000 5 O 4.004476 2.687091 5.040332 2.523408 0.000000 6 O 3.009132 2.695281 4.389303 2.519220 2.523187 7 S 2.774059 1.798174 4.005159 1.612065 1.474994 8 H 1.098212 2.169406 2.086358 2.949116 4.354315 9 H 1.095952 2.162381 2.086956 3.794828 4.201185 10 H 2.172716 1.091905 2.648663 3.493035 2.762190 11 H 2.170700 1.094105 2.601170 2.614055 3.028259 12 H 1.943006 3.209712 0.970518 5.077522 5.850851 13 H 4.148306 3.482844 5.375435 0.961040 2.778921 6 7 8 9 10 6 O 0.000000 7 S 1.477577 0.000000 8 H 3.136283 2.968334 0.000000 9 H 2.703876 2.980831 1.779264 0.000000 10 H 3.120723 2.342400 3.079787 2.493712 0.000000 11 H 3.560310 2.380872 2.532708 3.073634 1.772254 12 H 4.861169 4.704704 2.330639 2.308028 3.522777 13 H 2.764770 2.154532 3.749940 4.532883 4.310555 11 12 13 11 H 0.000000 12 H 3.503321 0.000000 13 H 3.547416 5.960431 0.000000 Framework group C1[X(C2H6O4S)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809015 -0.369887 -0.140650 2 6 0 -0.733947 0.679133 0.143320 3 8 0 -3.060860 0.258855 0.119148 4 8 0 1.118665 -0.706139 1.309927 5 8 0 1.886402 1.171948 -0.190391 6 8 0 0.950829 -0.946445 -1.192182 7 16 0 0.932771 0.050211 -0.101501 8 1 0 -1.667727 -1.244776 0.507946 9 1 0 -1.741676 -0.698871 -1.183887 10 1 0 -0.830826 1.529812 -0.534334 11 1 0 -0.815844 1.046449 1.170665 12 1 0 -3.751302 -0.389786 -0.091705 13 1 0 1.980533 -1.127435 1.367292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3373365 1.2744653 1.2644661 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 432.9770085329 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -778.820124779 A.U. after 16 cycles Convg = 0.7441D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016243906 RMS 0.004726091 Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.21D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00261 0.01398 0.02749 0.03504 Eigenvalues --- 0.04763 0.05425 0.05830 0.08277 0.08607 Eigenvalues --- 0.10237 0.10987 0.12182 0.13497 0.15880 Eigenvalues --- 0.16003 0.17194 0.20105 0.21871 0.22404 Eigenvalues --- 0.25418 0.25910 0.28408 0.34527 0.34584 Eigenvalues --- 0.34606 0.34639 0.40644 0.42241 0.51305 Eigenvalues --- 0.52995 0.56293 0.841091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.782 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.48564 -0.48564 Cosine: 0.782 > 0.500 Length: 1.278 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.10950070 RMS(Int)= 0.00679608 Iteration 2 RMS(Cart)= 0.00836081 RMS(Int)= 0.00043716 Iteration 3 RMS(Cart)= 0.00005124 RMS(Int)= 0.00043469 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00043469 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88878 -0.00162 -0.00328 -0.00245 -0.00572 2.88305 R2 2.69240 -0.00079 -0.00023 -0.00302 -0.00325 2.68915 R3 2.07532 0.00080 0.00160 0.00077 0.00237 2.07769 R4 2.07105 0.00087 0.00105 0.00198 0.00303 2.07408 R5 3.39806 -0.00015 -0.00134 0.00318 0.00184 3.39990 R6 2.06340 0.00086 0.00009 0.00344 0.00353 2.06693 R7 2.06756 -0.00054 -0.00029 -0.00251 -0.00280 2.06476 R8 1.83401 -0.00123 -0.00214 -0.00046 -0.00260 1.83142 R9 3.04636 0.01624 0.01239 0.03200 0.04439 3.09075 R10 1.81610 0.01468 0.01405 0.01018 0.02423 1.84034 R11 2.78733 -0.01598 -0.04493 0.00368 -0.04125 2.74609 R12 2.79222 -0.01559 -0.04335 0.00327 -0.04008 2.75214 A1 1.85585 -0.00452 -0.01256 -0.00536 -0.01789 1.83797 A2 1.92463 -0.00027 -0.00272 -0.00603 -0.00871 1.91592 A3 1.91730 -0.00019 0.00061 -0.00495 -0.00423 1.91307 A4 1.93575 0.00255 0.00604 0.01047 0.01626 1.95201 A5 1.93910 0.00279 0.01074 0.00734 0.01796 1.95706 A6 1.89140 -0.00041 -0.00206 -0.00168 -0.00400 1.88741 A7 1.96769 0.00093 0.00434 0.00315 0.00752 1.97521 A8 1.93579 0.00059 0.00392 0.00055 0.00449 1.94027 A9 1.93068 0.00059 0.00224 0.00576 0.00801 1.93869 A10 1.84443 -0.00143 -0.01109 0.00453 -0.00661 1.83782 A11 1.89088 -0.00123 -0.00217 -0.01653 -0.01876 1.87212 A12 1.89078 0.00042 0.00219 0.00207 0.00404 1.89482 A13 1.86557 0.00199 0.01117 0.00363 0.01480 1.88037 A14 1.94051 -0.00777 -0.03690 -0.01440 -0.05130 1.88922 A15 1.72316 -0.00677 -0.04525 0.00694 -0.03968 1.68349 A16 1.91929 -0.00099 0.00431 -0.00470 -0.00173 1.91756 A17 1.92596 -0.00129 -0.00057 -0.00099 -0.00311 1.92286 A18 1.91243 0.00083 -0.00505 -0.00452 -0.01037 1.90206 A19 1.90541 0.00099 -0.00731 -0.00118 -0.00971 1.89570 A20 2.04945 0.00523 0.04301 0.00471 0.04728 2.09674 D1 3.12171 0.00000 -0.01132 0.01989 0.00861 3.13032 D2 -1.09705 -0.00080 -0.01984 0.02809 0.00828 -1.08877 D3 1.00146 0.00051 -0.01312 0.03486 0.02178 1.02324 D4 1.02186 -0.00021 -0.00938 0.01387 0.00445 1.02631 D5 3.08628 -0.00101 -0.01790 0.02207 0.00411 3.09040 D6 -1.09839 0.00030 -0.01118 0.02884 0.01762 -1.08077 D7 -1.06166 0.00058 -0.00551 0.02279 0.01729 -1.04437 D8 1.00276 -0.00022 -0.01403 0.03100 0.01696 1.01972 D9 3.10127 0.00109 -0.00731 0.03776 0.03046 3.13174 D10 3.10420 -0.00001 0.00002 -0.00263 -0.00263 3.10157 D11 -1.08634 -0.00166 -0.00752 -0.00734 -0.01515 -1.10149 D12 1.01854 0.00142 0.00078 0.00253 0.00362 1.02216 D13 -1.42005 0.00033 0.04824 0.14635 0.19447 -1.22558 D14 2.86283 0.00292 0.07488 0.14970 0.22451 3.08735 D15 0.57465 -0.00223 0.01631 0.14801 0.16450 0.73915 D16 2.74593 0.00001 0.04816 0.14084 0.18895 2.93488 D17 0.74563 0.00260 0.07480 0.14419 0.21899 0.96463 D18 -1.54255 -0.00255 0.01624 0.14249 0.15898 -1.38358 D19 0.72263 0.00082 0.05241 0.14399 0.19622 0.91885 D20 -1.27767 0.00341 0.07905 0.14734 0.22626 -1.05141 D21 2.71733 -0.00173 0.02048 0.14564 0.16625 2.88357 D22 3.13381 -0.00025 -0.00359 -0.00557 -0.00906 3.12474 D23 -1.14373 -0.00421 -0.02350 -0.00909 -0.03173 -1.17547 D24 1.12309 0.00394 0.02282 -0.00725 0.01463 1.13772 Item Value Threshold Converged? Maximum Force 0.016244 0.002500 NO RMS Force 0.004726 0.001667 NO Maximum Displacement 0.316893 0.010000 NO RMS Displacement 0.113652 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525646 0.000000 3 O 1.423035 2.344986 0.000000 4 O 3.120823 2.563936 4.320677 0.000000 5 O 4.004297 2.669399 5.014094 2.516488 0.000000 6 O 3.069459 2.676755 4.416173 2.513321 2.521433 7 S 2.779318 1.799148 3.996003 1.635553 1.453166 8 H 1.099467 2.161340 2.097153 2.719327 4.293007 9 H 1.097557 2.157831 2.099157 3.589666 4.264655 10 H 2.174665 1.093770 2.626665 3.502982 2.828893 11 H 2.172665 1.092623 2.594247 2.644997 2.896736 12 H 1.950533 3.198565 0.969143 4.920698 5.845708 13 H 4.003693 3.456786 5.260396 0.973865 2.754574 6 7 8 9 10 6 O 0.000000 7 S 1.456369 0.000000 8 H 3.268688 2.970218 0.000000 9 H 2.734131 2.975961 1.779010 0.000000 10 H 3.025360 2.339174 3.078085 2.498901 0.000000 11 H 3.551009 2.365923 2.522638 3.073541 1.775148 12 H 4.932726 4.712507 2.359458 2.334799 3.505680 13 H 2.733962 2.149593 3.551312 4.333340 4.314428 11 12 13 11 H 0.000000 12 H 3.498985 0.000000 13 H 3.572639 5.821145 0.000000 Framework group C1[X(C2H6O4S)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.794192 -0.370464 0.157101 2 6 0 0.728335 0.674231 -0.159379 3 8 0 3.036932 0.264494 -0.121206 4 8 0 -0.974343 -0.963556 -1.155527 5 8 0 -1.898656 1.147960 -0.145646 6 8 0 -1.019384 -0.687991 1.342235 7 16 0 -0.948264 0.077730 0.105456 8 1 0 1.640241 -1.260599 -0.469625 9 1 0 1.711440 -0.674340 1.208501 10 1 0 0.828828 1.549824 0.488364 11 1 0 0.795541 1.001532 -1.199659 12 1 0 3.743958 -0.359047 0.103628 13 1 0 -1.839344 -1.410901 -1.163680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3585623 1.2922354 1.2803369 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8678408821 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -778.822623409 A.U. after 16 cycles Convg = 0.5147D-08 -V/T = 2.0061 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009084949 RMS 0.001932316 Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.60D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00228 0.00252 0.01398 0.02746 0.03495 Eigenvalues --- 0.04729 0.05540 0.05928 0.08235 0.08381 Eigenvalues --- 0.10698 0.10774 0.12196 0.13412 0.15561 Eigenvalues --- 0.16003 0.17143 0.19826 0.21718 0.22469 Eigenvalues --- 0.25439 0.26049 0.28451 0.34538 0.34568 Eigenvalues --- 0.34614 0.34643 0.41291 0.42624 0.51308 Eigenvalues --- 0.52997 0.63713 0.832941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.445 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.98384 0.01616 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.02838964 RMS(Int)= 0.00039861 Iteration 2 RMS(Cart)= 0.00049825 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88305 0.00051 0.00009 0.00110 0.00120 2.88425 R2 2.68915 -0.00083 0.00005 -0.00207 -0.00202 2.68713 R3 2.07769 -0.00029 -0.00004 -0.00055 -0.00058 2.07711 R4 2.07408 0.00034 -0.00005 0.00122 0.00117 2.07525 R5 3.39990 0.00050 -0.00003 0.00167 0.00164 3.40154 R6 2.06693 0.00011 -0.00006 0.00048 0.00043 2.06735 R7 2.06476 0.00013 0.00005 0.00027 0.00031 2.06507 R8 1.83142 0.00016 0.00004 0.00003 0.00007 1.83148 R9 3.09075 0.00908 -0.00072 0.01942 0.01870 3.10945 R10 1.84034 0.00284 -0.00039 0.00533 0.00494 1.84528 R11 2.74609 0.00765 0.00067 0.01013 0.01080 2.75688 R12 2.75214 0.00698 0.00065 0.00897 0.00962 2.76176 A1 1.83797 0.00045 0.00029 -0.00073 -0.00045 1.83752 A2 1.91592 -0.00001 0.00014 -0.00030 -0.00016 1.91575 A3 1.91307 -0.00019 0.00007 -0.00229 -0.00223 1.91084 A4 1.95201 -0.00016 -0.00026 0.00179 0.00153 1.95354 A5 1.95706 -0.00023 -0.00029 0.00077 0.00048 1.95753 A6 1.88741 0.00013 0.00006 0.00063 0.00069 1.88810 A7 1.97521 0.00117 -0.00012 0.00545 0.00531 1.98051 A8 1.94027 -0.00057 -0.00007 -0.00478 -0.00483 1.93544 A9 1.93869 0.00023 -0.00013 0.00795 0.00781 1.94651 A10 1.83782 -0.00045 0.00011 -0.00865 -0.00854 1.82927 A11 1.87212 -0.00067 0.00030 -0.00209 -0.00184 1.87028 A12 1.89482 0.00023 -0.00007 0.00129 0.00122 1.89605 A13 1.88037 0.00020 -0.00024 0.00285 0.00261 1.88298 A14 1.88922 -0.00060 0.00083 -0.01011 -0.00928 1.87993 A15 1.68349 0.00176 0.00064 0.00123 0.00188 1.68536 A16 1.91756 -0.00009 0.00003 -0.00007 -0.00004 1.91752 A17 1.92286 0.00051 0.00005 0.00300 0.00305 1.92591 A18 1.90206 -0.00072 0.00017 -0.00493 -0.00476 1.89729 A19 1.89570 -0.00058 0.00016 -0.00297 -0.00281 1.89289 A20 2.09674 -0.00044 -0.00076 0.00309 0.00231 2.09905 D1 3.13032 0.00023 -0.00014 0.03724 0.03712 -3.11575 D2 -1.08877 0.00005 -0.00013 0.02653 0.02640 -1.06238 D3 1.02324 0.00011 -0.00035 0.03035 0.02998 1.05322 D4 1.02631 0.00016 -0.00007 0.03570 0.03564 1.06195 D5 3.09040 -0.00002 -0.00007 0.02499 0.02492 3.11532 D6 -1.08077 0.00004 -0.00028 0.02881 0.02851 -1.05227 D7 -1.04437 0.00012 -0.00028 0.03651 0.03624 -1.00812 D8 1.01972 -0.00006 -0.00027 0.02579 0.02552 1.04525 D9 3.13174 -0.00001 -0.00049 0.02961 0.02910 -3.12234 D10 3.10157 -0.00010 0.00004 -0.00254 -0.00250 3.09907 D11 -1.10149 0.00009 0.00024 -0.00239 -0.00215 -1.10364 D12 1.02216 -0.00002 -0.00006 0.00027 0.00021 1.02237 D13 -1.22558 -0.00033 -0.00314 0.03248 0.02934 -1.19624 D14 3.08735 -0.00029 -0.00363 0.03738 0.03375 3.12110 D15 0.73915 -0.00005 -0.00266 0.03058 0.02793 0.76707 D16 2.93488 -0.00001 -0.00305 0.04099 0.03795 2.97283 D17 0.96463 0.00003 -0.00354 0.04589 0.04236 1.00699 D18 -1.38358 0.00027 -0.00257 0.03910 0.03654 -1.34704 D19 0.91885 0.00024 -0.00317 0.04457 0.04140 0.96024 D20 -1.05141 0.00028 -0.00366 0.04947 0.04581 -1.00560 D21 2.88357 0.00052 -0.00269 0.04268 0.03999 2.92356 D22 3.12474 0.00012 0.00015 -0.00306 -0.00291 3.12183 D23 -1.17547 0.00057 0.00051 -0.00396 -0.00346 -1.17893 D24 1.13772 -0.00101 -0.00024 -0.00603 -0.00626 1.13146 Item Value Threshold Converged? Maximum Force 0.009085 0.002500 NO RMS Force 0.001932 0.001667 NO Maximum Displacement 0.080705 0.010000 NO RMS Displacement 0.028430 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526280 0.000000 3 O 1.421968 2.344271 0.000000 4 O 3.114047 2.573856 4.336829 0.000000 5 O 4.014364 2.674533 5.018391 2.525005 0.000000 6 O 3.095046 2.684264 4.424110 2.523062 2.532480 7 S 2.785387 1.800018 3.998730 1.645449 1.458879 8 H 1.099158 2.161545 2.097040 2.719259 4.307234 9 H 1.098177 2.157218 2.099034 3.547775 4.273082 10 H 2.171929 1.093996 2.609762 3.513139 2.843040 11 H 2.178928 1.092789 2.614295 2.672777 2.879765 12 H 1.951377 3.199133 0.969179 4.931419 5.853152 13 H 4.000034 3.464720 5.277639 0.976479 2.757360 6 7 8 9 10 6 O 0.000000 7 S 1.461459 0.000000 8 H 3.334858 2.995020 0.000000 9 H 2.734214 2.963788 1.779708 0.000000 10 H 3.008291 2.333150 3.076325 2.503081 0.000000 11 H 3.561118 2.365356 2.519179 3.077341 1.776247 12 H 4.947740 4.717916 2.362369 2.336725 3.491484 13 H 2.734030 2.153757 3.563256 4.289394 4.319452 11 12 13 11 H 0.000000 12 H 3.517658 0.000000 13 H 3.598099 5.834565 0.000000 Framework group C1[X(C2H6O4S)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798836 -0.375904 0.143019 2 6 0 0.731516 0.664844 -0.184398 3 8 0 3.040817 0.268087 -0.111445 4 8 0 -0.977018 -1.022080 -1.111724 5 8 0 -1.899153 1.146783 -0.205440 6 8 0 -1.027479 -0.625680 1.379493 7 16 0 -0.947857 0.085204 0.105065 8 1 0 1.659259 -1.263368 -0.490285 9 1 0 1.699676 -0.684665 1.192222 10 1 0 0.837141 1.546393 0.454776 11 1 0 0.787643 0.981925 -1.228667 12 1 0 3.749928 -0.349820 0.122349 13 1 0 -1.847380 -1.464256 -1.090219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3273921 1.2876706 1.2751256 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7923202502 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -778.822892522 A.U. after 13 cycles Convg = 0.2536D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004382349 RMS 0.000657331 Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00212 0.00249 0.01398 0.02730 0.03431 Eigenvalues --- 0.04720 0.05541 0.05941 0.08306 0.08784 Eigenvalues --- 0.10670 0.10759 0.12045 0.13401 0.15180 Eigenvalues --- 0.16016 0.17199 0.19789 0.21555 0.22422 Eigenvalues --- 0.25438 0.25910 0.28451 0.34080 0.34563 Eigenvalues --- 0.34621 0.34635 0.35553 0.42321 0.51306 Eigenvalues --- 0.52985 0.59994 0.844581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.419 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.38318 -0.36971 -0.01347 Cosine: 0.996 > 0.840 Length: 1.004 GDIIS step was calculated using 3 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.01933946 RMS(Int)= 0.00019701 Iteration 2 RMS(Cart)= 0.00023197 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88425 0.00005 0.00038 -0.00027 0.00011 2.88436 R2 2.68713 -0.00047 -0.00082 -0.00107 -0.00189 2.68524 R3 2.07711 -0.00015 -0.00019 -0.00036 -0.00055 2.07655 R4 2.07525 0.00004 0.00049 -0.00002 0.00047 2.07573 R5 3.40154 -0.00003 0.00065 -0.00072 -0.00007 3.40147 R6 2.06735 0.00012 0.00021 0.00037 0.00059 2.06794 R7 2.06507 -0.00008 0.00008 -0.00037 -0.00029 2.06478 R8 1.83148 0.00008 -0.00001 0.00003 0.00002 1.83150 R9 3.10945 0.00438 0.00776 0.00786 0.01563 3.12507 R10 1.84528 0.00049 0.00222 0.00094 0.00316 1.84844 R11 2.75688 0.00063 0.00358 -0.00282 0.00076 2.75764 R12 2.76176 0.00073 0.00315 -0.00225 0.00090 2.76266 A1 1.83752 0.00034 -0.00041 0.00101 0.00059 1.83812 A2 1.91575 0.00003 -0.00018 0.00110 0.00092 1.91667 A3 1.91084 -0.00011 -0.00091 -0.00055 -0.00146 1.90938 A4 1.95354 -0.00017 0.00081 -0.00097 -0.00016 1.95338 A5 1.95753 -0.00018 0.00042 -0.00159 -0.00117 1.95637 A6 1.88810 0.00010 0.00021 0.00103 0.00123 1.88933 A7 1.98051 0.00029 0.00213 0.00080 0.00293 1.98344 A8 1.93544 -0.00039 -0.00179 -0.00329 -0.00508 1.93036 A9 1.94651 0.00023 0.00310 0.00232 0.00542 1.95192 A10 1.82927 0.00016 -0.00336 0.00246 -0.00090 1.82837 A11 1.87028 -0.00035 -0.00096 -0.00216 -0.00316 1.86712 A12 1.89605 0.00005 0.00052 -0.00013 0.00039 1.89643 A13 1.88298 -0.00021 0.00120 -0.00184 -0.00064 1.88234 A14 1.87993 -0.00020 -0.00425 -0.00196 -0.00621 1.87372 A15 1.68536 0.00098 0.00018 0.00568 0.00585 1.69122 A16 1.91752 -0.00025 -0.00004 -0.00292 -0.00297 1.91455 A17 1.92591 0.00011 0.00113 -0.00114 -0.00004 1.92587 A18 1.89729 0.00005 -0.00196 0.00430 0.00233 1.89963 A19 1.89289 -0.00004 -0.00121 0.00351 0.00229 1.89518 A20 2.09905 -0.00052 0.00152 -0.00646 -0.00496 2.09409 D1 -3.11575 -0.00001 0.01434 0.01156 0.02591 -3.08984 D2 -1.06238 0.00012 0.01023 0.01295 0.02318 -1.03920 D3 1.05322 0.00007 0.01178 0.01209 0.02385 1.07707 D4 1.06195 -0.00002 0.01372 0.01154 0.02527 1.08722 D5 3.11532 0.00011 0.00961 0.01293 0.02254 3.13786 D6 -1.05227 0.00006 0.01116 0.01207 0.02321 -1.02905 D7 -1.00812 -0.00009 0.01412 0.00996 0.02409 -0.98403 D8 1.04525 0.00004 0.01001 0.01135 0.02136 1.06661 D9 -3.12234 -0.00001 0.01156 0.01049 0.02204 -3.10031 D10 3.09907 -0.00005 -0.00099 0.00062 -0.00038 3.09869 D11 -1.10364 0.00011 -0.00103 0.00204 0.00101 -1.10263 D12 1.02237 -0.00002 0.00013 0.00152 0.00165 1.02401 D13 -1.19624 -0.00012 0.01386 0.00319 0.01705 -1.17919 D14 3.12110 -0.00054 0.01596 -0.00322 0.01274 3.13384 D15 0.76707 0.00030 0.01292 0.00929 0.02221 0.78928 D16 2.97283 0.00008 0.01708 0.00515 0.02223 2.99506 D17 1.00699 -0.00034 0.01918 -0.00127 0.01792 1.02491 D18 -1.34704 0.00051 0.01614 0.01124 0.02739 -1.31965 D19 0.96024 0.00010 0.01850 0.00510 0.02359 0.98383 D20 -1.00560 -0.00032 0.02060 -0.00132 0.01928 -0.98632 D21 2.92356 0.00053 0.01756 0.01120 0.02874 2.95230 D22 3.12183 0.00004 -0.00124 -0.00264 -0.00387 3.11796 D23 -1.17893 0.00020 -0.00175 -0.00226 -0.00400 -1.18293 D24 1.13146 -0.00048 -0.00220 -0.00472 -0.00693 1.12454 Item Value Threshold Converged? Maximum Force 0.004382 0.002500 NO RMS Force 0.000657 0.001667 YES Maximum Displacement 0.054647 0.010000 NO RMS Displacement 0.019348 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526337 0.000000 3 O 1.420969 2.344071 0.000000 4 O 3.116744 2.586481 4.354836 0.000000 5 O 4.014628 2.672065 5.015384 2.534351 0.000000 6 O 3.108447 2.684566 4.423609 2.532422 2.529630 7 S 2.788047 1.799982 3.999204 1.653718 1.459282 8 H 1.098865 2.162048 2.095826 2.729287 4.314559 9 H 1.098427 2.156383 2.097549 3.525617 4.269848 10 H 2.168561 1.094307 2.594887 3.526901 2.847019 11 H 2.182713 1.092636 2.629985 2.694203 2.865626 12 H 1.950071 3.198675 0.969190 4.943573 5.850666 13 H 4.003572 3.474717 5.295114 0.978153 2.764867 6 7 8 9 10 6 O 0.000000 7 S 1.461936 0.000000 8 H 3.378478 3.011757 0.000000 9 H 2.731976 2.954396 1.780468 0.000000 10 H 2.995052 2.332587 3.074436 2.505697 0.000000 11 H 3.561937 2.362707 2.516053 3.079110 1.776623 12 H 4.950624 4.718289 2.360316 2.335038 3.478609 13 H 2.736833 2.157930 3.581177 4.264312 4.328687 11 12 13 11 H 0.000000 12 H 3.531191 0.000000 13 H 3.617875 5.847267 0.000000 Framework group C1[X(C2H6O4S)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801066 0.372982 0.151978 2 6 0 -0.733217 -0.646144 -0.236331 3 8 0 -3.042742 -0.263126 -0.117761 4 8 0 0.986302 1.116427 -1.027836 5 8 0 1.893418 -1.133372 -0.294023 6 8 0 1.029782 0.504787 1.429229 7 16 0 0.947050 -0.094100 0.098159 8 1 0 -1.673102 1.290312 -0.439323 9 1 0 -1.690827 0.630198 1.214159 10 1 0 -0.846543 -1.564294 0.348189 11 1 0 -0.780347 -0.899667 -1.298102 12 1 0 -3.750864 0.340383 0.153660 13 1 0 1.860516 1.549918 -0.959879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3063193 1.2855747 1.2730389 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.3086436602 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) = -778.822937817 A.U. after 16 cycles Convg = 0.4571D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000964284 RMS 0.000187700 Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.85D-01 RLast= 9.90D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00207 0.00248 0.01398 0.02677 0.03380 Eigenvalues --- 0.04715 0.05536 0.05947 0.08397 0.09497 Eigenvalues --- 0.10655 0.10757 0.12464 0.13380 0.14963 Eigenvalues --- 0.16005 0.17173 0.19705 0.21695 0.22278 Eigenvalues --- 0.25421 0.26482 0.28469 0.34015 0.34562 Eigenvalues --- 0.34624 0.34655 0.34868 0.42312 0.51296 Eigenvalues --- 0.52970 0.58014 0.861061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.90411 0.19925 -0.11045 0.03150 -0.03864 DIIS coeff's: 0.01424 Cosine: 0.522 > 0.500 Length: 1.703 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00251516 RMS(Int)= 0.00002119 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00002102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002102 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88436 -0.00005 0.00023 -0.00044 -0.00021 2.88415 R2 2.68524 0.00023 -0.00009 0.00048 0.00038 2.68563 R3 2.07655 0.00003 -0.00007 0.00014 0.00007 2.07662 R4 2.07573 -0.00005 0.00003 -0.00013 -0.00009 2.07563 R5 3.40147 -0.00026 0.00031 -0.00123 -0.00092 3.40055 R6 2.06794 -0.00007 -0.00003 -0.00008 -0.00011 2.06783 R7 2.06478 0.00002 0.00001 -0.00003 -0.00002 2.06477 R8 1.83150 0.00007 0.00012 -0.00000 0.00011 1.83162 R9 3.12507 0.00023 0.00056 0.00069 0.00126 3.12633 R10 1.84844 -0.00096 -0.00097 0.00004 -0.00093 1.84751 R11 2.75764 0.00018 0.00073 -0.00014 0.00059 2.75824 R12 2.76266 0.00017 0.00062 -0.00003 0.00058 2.76324 A1 1.83812 0.00020 0.00015 0.00073 0.00087 1.83899 A2 1.91667 -0.00002 -0.00019 0.00017 -0.00003 1.91665 A3 1.90938 -0.00009 0.00005 -0.00073 -0.00068 1.90869 A4 1.95338 -0.00008 -0.00003 -0.00010 -0.00012 1.95326 A5 1.95637 -0.00003 0.00008 -0.00001 0.00008 1.95645 A6 1.88933 0.00002 -0.00008 -0.00006 -0.00013 1.88920 A7 1.98344 -0.00004 0.00054 -0.00071 -0.00017 1.98327 A8 1.93036 0.00005 -0.00014 -0.00008 -0.00021 1.93016 A9 1.95192 -0.00006 0.00029 -0.00026 0.00003 1.95195 A10 1.82837 -0.00006 -0.00098 0.00045 -0.00053 1.82784 A11 1.86712 0.00011 0.00008 0.00066 0.00072 1.86784 A12 1.89643 0.00000 0.00013 0.00003 0.00016 1.89660 A13 1.88234 -0.00003 0.00060 -0.00093 -0.00032 1.88202 A14 1.87372 -0.00004 -0.00089 0.00056 -0.00033 1.87339 A15 1.69122 -0.00045 -0.00104 -0.00086 -0.00188 1.68933 A16 1.91455 0.00018 0.00067 0.00036 0.00098 1.91553 A17 1.92587 0.00031 0.00057 0.00113 0.00165 1.92752 A18 1.89963 -0.00001 -0.00131 0.00047 -0.00078 1.89885 A19 1.89518 -0.00016 -0.00124 -0.00057 -0.00175 1.89343 A20 2.09409 0.00002 0.00167 -0.00061 0.00105 2.09514 D1 -3.08984 0.00004 0.00061 0.00089 0.00151 -3.08833 D2 -1.03920 -0.00003 -0.00037 0.00095 0.00058 -1.03862 D3 1.07707 -0.00003 -0.00008 0.00075 0.00066 1.07773 D4 1.08722 0.00003 0.00065 0.00050 0.00115 1.08838 D5 3.13786 -0.00004 -0.00033 0.00055 0.00023 3.13809 D6 -1.02905 -0.00005 -0.00004 0.00035 0.00031 -1.02874 D7 -0.98403 0.00007 0.00083 0.00091 0.00174 -0.98229 D8 1.06661 0.00000 -0.00015 0.00096 0.00082 1.06743 D9 -3.10031 -0.00000 0.00014 0.00076 0.00090 -3.09941 D10 3.09869 -0.00000 -0.00018 0.00131 0.00113 3.09982 D11 -1.10263 0.00006 -0.00035 0.00191 0.00157 -1.10106 D12 1.02401 0.00001 -0.00035 0.00175 0.00137 1.02539 D13 -1.17919 0.00005 0.00250 0.00004 0.00255 -1.17665 D14 3.13384 0.00021 0.00413 -0.00020 0.00396 3.13780 D15 0.78928 -0.00024 0.00091 -0.00065 0.00024 0.78952 D16 2.99506 0.00005 0.00300 0.00025 0.00325 2.99831 D17 1.02491 0.00022 0.00463 0.00000 0.00466 1.02957 D18 -1.31965 -0.00023 0.00141 -0.00045 0.00094 -1.31871 D19 0.98383 0.00003 0.00328 -0.00028 0.00300 0.98683 D20 -0.98632 0.00019 0.00491 -0.00052 0.00441 -0.98191 D21 2.95230 -0.00026 0.00169 -0.00097 0.00069 2.95299 D22 3.11796 -0.00004 -0.00001 -0.00251 -0.00251 3.11544 D23 -1.18293 -0.00004 -0.00016 -0.00235 -0.00245 -1.18539 D24 1.12454 -0.00014 0.00025 -0.00322 -0.00302 1.12151 Item Value Threshold Converged? Maximum Force 0.000964 0.002500 YES RMS Force 0.000188 0.001667 YES Maximum Displacement 0.010723 0.010000 NO RMS Displacement 0.002516 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526226 0.000000 3 O 1.421172 2.344916 0.000000 4 O 3.112209 2.584435 4.351795 0.000000 5 O 4.015007 2.672800 5.017018 2.534452 0.000000 6 O 3.109980 2.685901 4.425133 2.531638 2.530933 7 S 2.787383 1.799495 3.999250 1.654383 1.459596 8 H 1.098902 2.161959 2.095951 2.724260 4.313969 9 H 1.098377 2.155747 2.097745 3.519400 4.269888 10 H 2.168269 1.094249 2.595372 3.525362 2.849369 11 H 2.182629 1.092627 2.631268 2.693829 2.865277 12 H 1.950077 3.199248 0.969251 4.938935 5.851834 13 H 3.998024 3.472338 5.291086 0.977662 2.765449 6 7 8 9 10 6 O 0.000000 7 S 1.462244 0.000000 8 H 3.380663 3.011690 0.000000 9 H 2.731947 2.952288 1.780372 0.000000 10 H 2.995556 2.331684 3.074216 2.505078 0.000000 11 H 3.563398 2.362838 2.515856 3.078615 1.776672 12 H 4.951756 4.717811 2.359645 2.335508 3.479313 13 H 2.734032 2.157959 3.574863 4.256527 4.326994 11 12 13 11 H 0.000000 12 H 3.532036 0.000000 13 H 3.617384 5.841214 0.000000 Framework group C1[X(C2H6O4S)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800422 0.373354 0.148731 2 6 0 -0.732660 -0.648633 -0.231787 3 8 0 -3.042902 -0.264389 -0.114434 4 8 0 0.982261 1.110526 -1.034103 5 8 0 1.895138 -1.133584 -0.289740 6 8 0 1.031686 0.514634 1.425909 7 16 0 0.947014 -0.094238 0.099160 8 1 0 -1.672878 1.285895 -0.450090 9 1 0 -1.688754 0.639172 1.208591 10 1 0 -0.845856 -1.561977 0.360133 11 1 0 -0.780036 -0.910556 -1.291497 12 1 0 -3.750251 0.342417 0.151819 13 1 0 1.854583 1.547034 -0.968235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3066281 1.2857487 1.2730322 121 basis functions, 244 primitive gaussians, 121 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2964608646 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) SCF Done: E(RB+HF-LYP) = -778.822942335 A.U. after 9 cycles Convg = 0.8081D-08 -V/T = 2.0062 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000525911 RMS 0.000090644 Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 1.18D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00211 0.00253 0.01354 0.02243 0.03447 Eigenvalues --- 0.04725 0.05536 0.05961 0.08373 0.10305 Eigenvalues --- 0.10608 0.10781 0.12885 0.13717 0.15354 Eigenvalues --- 0.15970 0.17492 0.19604 0.21578 0.22856 Eigenvalues --- 0.25286 0.26147 0.28550 0.33955 0.34563 Eigenvalues --- 0.34626 0.34675 0.34931 0.42001 0.51308 Eigenvalues --- 0.52961 0.59821 0.801221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.16063 -0.09492 -0.09783 0.02159 0.02401 DIIS coeff's: -0.01967 0.00620 Cosine: 0.526 > 0.500 Length: 1.923 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00103093 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00001022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88415 0.00003 0.00001 0.00005 0.00006 2.88421 R2 2.68563 0.00005 -0.00000 0.00020 0.00020 2.68583 R3 2.07662 -0.00002 -0.00004 -0.00002 -0.00006 2.07656 R4 2.07563 -0.00000 -0.00006 0.00005 -0.00000 2.07563 R5 3.40055 -0.00006 -0.00017 -0.00028 -0.00045 3.40011 R6 2.06783 0.00000 -0.00003 0.00004 0.00001 2.06784 R7 2.06477 0.00001 -0.00003 0.00004 0.00000 2.06477 R8 1.83162 0.00000 0.00007 -0.00004 0.00003 1.83165 R9 3.12633 0.00007 0.00043 0.00026 0.00069 3.12702 R10 1.84751 -0.00053 -0.00071 -0.00016 -0.00086 1.84665 R11 2.75824 -0.00026 -0.00031 0.00011 -0.00020 2.75804 R12 2.76324 -0.00023 -0.00025 0.00011 -0.00015 2.76310 A1 1.83899 -0.00001 0.00036 -0.00027 0.00009 1.83908 A2 1.91665 0.00001 0.00007 -0.00004 0.00003 1.91668 A3 1.90869 0.00003 -0.00004 0.00014 0.00010 1.90879 A4 1.95326 -0.00000 -0.00025 0.00014 -0.00011 1.95315 A5 1.95645 -0.00001 -0.00018 0.00002 -0.00015 1.95630 A6 1.88920 -0.00000 0.00004 0.00001 0.00005 1.88925 A7 1.98327 -0.00004 0.00008 -0.00028 -0.00020 1.98307 A8 1.93016 -0.00001 -0.00027 0.00006 -0.00021 1.92994 A9 1.95195 0.00002 0.00006 0.00000 0.00007 1.95202 A10 1.82784 0.00004 0.00003 0.00040 0.00043 1.82828 A11 1.86784 0.00001 0.00008 -0.00004 0.00004 1.86788 A12 1.89660 -0.00001 0.00001 -0.00012 -0.00010 1.89649 A13 1.88202 -0.00002 -0.00010 -0.00015 -0.00025 1.88176 A14 1.87339 -0.00001 -0.00023 0.00014 -0.00010 1.87329 A15 1.68933 -0.00010 -0.00025 -0.00039 -0.00064 1.68869 A16 1.91553 -0.00002 0.00017 -0.00021 -0.00007 1.91546 A17 1.92752 0.00001 0.00029 -0.00004 0.00022 1.92774 A18 1.89885 0.00006 -0.00003 0.00034 0.00033 1.89918 A19 1.89343 0.00002 -0.00033 0.00004 -0.00027 1.89316 A20 2.09514 0.00001 0.00010 0.00016 0.00025 2.09539 D1 -3.08833 -0.00001 0.00030 0.00009 0.00038 -3.08794 D2 -1.03862 0.00001 0.00020 0.00045 0.00066 -1.03796 D3 1.07773 -0.00000 0.00008 0.00035 0.00043 1.07816 D4 1.08838 -0.00000 0.00034 0.00010 0.00045 1.08882 D5 3.13809 0.00002 0.00025 0.00047 0.00072 3.13881 D6 -1.02874 0.00001 0.00013 0.00036 0.00049 -1.02825 D7 -0.98229 -0.00002 0.00027 0.00004 0.00031 -0.98198 D8 1.06743 0.00000 0.00018 0.00040 0.00058 1.06801 D9 -3.09941 -0.00001 0.00006 0.00029 0.00035 -3.09906 D10 3.09982 0.00003 0.00027 0.00166 0.00193 3.10175 D11 -1.10106 0.00002 0.00044 0.00151 0.00196 -1.09910 D12 1.02539 0.00001 0.00021 0.00164 0.00184 1.02723 D13 -1.17665 0.00001 -0.00008 -0.00088 -0.00097 -1.17761 D14 3.13780 -0.00001 -0.00001 -0.00103 -0.00103 3.13677 D15 0.78952 -0.00002 -0.00046 -0.00103 -0.00150 0.78802 D16 2.99831 0.00002 0.00018 -0.00106 -0.00088 2.99743 D17 1.02957 -0.00001 0.00025 -0.00121 -0.00094 1.02863 D18 -1.31871 -0.00001 -0.00019 -0.00121 -0.00141 -1.32012 D19 0.98683 0.00001 0.00011 -0.00110 -0.00098 0.98585 D20 -0.98191 -0.00002 0.00019 -0.00124 -0.00104 -0.98295 D21 2.95299 -0.00002 -0.00026 -0.00124 -0.00151 2.95148 D22 3.11544 -0.00007 -0.00055 -0.00322 -0.00377 3.11167 D23 -1.18539 -0.00012 -0.00053 -0.00353 -0.00403 -1.18942 D24 1.12151 -0.00004 -0.00061 -0.00303 -0.00367 1.11785 Item Value Threshold Converged? Maximum Force 0.000526 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.004935 0.010000 YES RMS Displacement 0.001031 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4212 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,7) 1.7995 -DE/DX = -0.0001 ! ! R6 R(2,10) 1.0942 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,12) 0.9693 -DE/DX = 0.0 ! ! R9 R(4,7) 1.6544 -DE/DX = 0.0001 ! ! R10 R(4,13) 0.9777 -DE/DX = -0.0005 ! ! R11 R(5,7) 1.4596 -DE/DX = -0.0003 ! ! R12 R(6,7) 1.4622 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 105.3663 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.8158 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.3601 -DE/DX = 0.0 ! ! A4 A(3,1,8) 111.9136 -DE/DX = 0.0 ! ! A5 A(3,1,9) 112.0963 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.2431 -DE/DX = 0.0 ! ! A7 A(1,2,7) 113.6329 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.5898 -DE/DX = 0.0 ! ! A9 A(1,2,11) 111.8386 -DE/DX = 0.0 ! ! A10 A(7,2,10) 104.7276 -DE/DX = 0.0 ! ! A11 A(7,2,11) 107.0195 -DE/DX = 0.0 ! ! A12 A(10,2,11) 108.667 -DE/DX = 0.0 ! ! A13 A(1,3,12) 107.8317 -DE/DX = 0.0 ! ! A14 A(7,4,13) 107.3374 -DE/DX = 0.0 ! ! A15 A(2,7,4) 96.7917 -DE/DX = -0.0001 ! ! A16 A(2,7,5) 109.7517 -DE/DX = 0.0 ! ! A17 A(2,7,6) 110.4386 -DE/DX = 0.0 ! ! A18 A(4,7,5) 108.7959 -DE/DX = 0.0001 ! ! A19 A(4,7,6) 108.4858 -DE/DX = 0.0 ! ! A20 A(5,7,6) 120.0427 -DE/DX = 0.0 ! ! D1 D(3,1,2,7) -176.9483 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -59.5084 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) 61.7496 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 62.3594 -DE/DX = 0.0 ! ! D5 D(8,1,2,10) 179.7992 -DE/DX = 0.0 ! ! D6 D(8,1,2,11) -58.9427 -DE/DX = 0.0 ! ! D7 D(9,1,2,7) -56.2808 -DE/DX = 0.0 ! ! D8 D(9,1,2,10) 61.159 -DE/DX = 0.0 ! ! D9 D(9,1,2,11) -177.583 -DE/DX = 0.0 ! ! D10 D(2,1,3,12) 177.6068 -DE/DX = 0.0 ! ! D11 D(8,1,3,12) -63.0858 -DE/DX = 0.0 ! ! D12 D(9,1,3,12) 58.7504 -DE/DX = 0.0 ! ! D13 D(1,2,7,4) -67.4168 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) 179.7828 -DE/DX = 0.0 ! ! D15 D(1,2,7,6) 45.2359 -DE/DX = 0.0 ! ! D16 D(10,2,7,4) 171.7907 -DE/DX = 0.0 ! ! D17 D(10,2,7,5) 58.9903 -DE/DX = 0.0 ! ! D18 D(10,2,7,6) -75.5566 -DE/DX = 0.0 ! ! D19 D(11,2,7,4) 56.5413 -DE/DX = 0.0 ! ! D20 D(11,2,7,5) -56.2591 -DE/DX = 0.0 ! ! D21 D(11,2,7,6) 169.194 -DE/DX = 0.0 ! ! D22 D(13,4,7,2) 178.5018 -DE/DX = -0.0001 ! ! D23 D(13,4,7,5) -67.9176 -DE/DX = -0.0001 ! ! D24 D(13,4,7,6) 64.258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526226 0.000000 3 O 1.421172 2.344916 0.000000 4 O 3.112209 2.584435 4.351795 0.000000 5 O 4.015007 2.672800 5.017018 2.534452 0.000000 6 O 3.109980 2.685901 4.425133 2.531638 2.530933 7 S 2.787383 1.799495 3.999250 1.654383 1.459596 8 H 1.098902 2.161959 2.095951 2.724260 4.313969 9 H 1.098377 2.155747 2.097745 3.519400 4.269888 10 H 2.168269 1.094249 2.595372 3.525362 2.849369 11 H 2.182629 1.092627 2.631268 2.693829 2.865277 12 H 1.950077 3.199248 0.969251 4.938935 5.851834 13 H 3.998024 3.472338 5.291086 0.977662 2.765449 6 7 8 9 10 6 O 0.000000 7 S 1.462244 0.000000 8 H 3.380663 3.011690 0.000000 9 H 2.731947 2.952288 1.780372 0.000000 10 H 2.995556 2.331684 3.074216 2.505078 0.000000 11 H 3.563398 2.362838 2.515856 3.078615 1.776672 12 H 4.951756 4.717811 2.359645 2.335508 3.479313 13 H 2.734032 2.157959 3.574863 4.256527 4.326994 11 12 13 11 H 0.000000 12 H 3.532036 0.000000 13 H 3.617384 5.841214 0.000000 Framework group C1[X(C2H6O4S)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800422 0.373354 0.148731 2 6 0 -0.732660 -0.648633 -0.231787 3 8 0 -3.042902 -0.264389 -0.114434 4 8 0 0.982261 1.110526 -1.034103 5 8 0 1.895138 -1.133584 -0.289740 6 8 0 1.031686 0.514634 1.425909 7 16 0 0.947014 -0.094238 0.099160 8 1 0 -1.672878 1.285895 -0.450090 9 1 0 -1.688754 0.639172 1.208591 10 1 0 -0.845856 -1.561977 0.360133 11 1 0 -0.780036 -0.910556 -1.291497 12 1 0 -3.750251 0.342417 0.151819 13 1 0 1.854583 1.547034 -0.968235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3066281 1.2857487 1.2730322 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.13613 -19.21437 -19.16481 -19.15943 -19.15900 Alpha occ. eigenvalues -- -10.25943 -10.24148 -8.16082 -6.12696 -6.12433 Alpha occ. eigenvalues -- -6.12332 -1.14713 -1.04560 -1.03808 -1.01606 Alpha occ. eigenvalues -- -0.81319 -0.69271 -0.63193 -0.55258 -0.53956 Alpha occ. eigenvalues -- -0.49928 -0.49402 -0.47594 -0.44557 -0.43414 Alpha occ. eigenvalues -- -0.41004 -0.38550 -0.36127 -0.35270 -0.32596 Alpha occ. eigenvalues -- -0.32438 -0.30231 -0.28788 Alpha virt. eigenvalues -- 0.02225 0.04395 0.07082 0.08555 0.09727 Alpha virt. eigenvalues -- 0.10644 0.11790 0.12933 0.14455 0.17899 Alpha virt. eigenvalues -- 0.19179 0.25685 0.34404 0.36775 0.41036 Alpha virt. eigenvalues -- 0.43949 0.49015 0.51632 0.56913 0.58158 Alpha virt. eigenvalues -- 0.61011 0.63166 0.72679 0.74977 0.78683 Alpha virt. eigenvalues -- 0.78853 0.80114 0.81576 0.83988 0.85105 Alpha virt. eigenvalues -- 0.88911 0.89775 0.92816 0.94719 0.96766 Alpha virt. eigenvalues -- 0.97419 1.00812 1.01634 1.03601 1.06119 Alpha virt. eigenvalues -- 1.07642 1.11709 1.15258 1.18495 1.18718 Alpha virt. eigenvalues -- 1.24976 1.37229 1.38925 1.44812 1.50442 Alpha virt. eigenvalues -- 1.54942 1.65376 1.68478 1.71783 1.72275 Alpha virt. eigenvalues -- 1.73969 1.75919 1.77781 1.79761 1.80029 Alpha virt. eigenvalues -- 1.81933 1.84857 1.91255 1.92493 2.00516 Alpha virt. eigenvalues -- 2.02078 2.06886 2.12899 2.14904 2.17739 Alpha virt. eigenvalues -- 2.25284 2.31354 2.33030 2.36935 2.39778 Alpha virt. eigenvalues -- 2.49054 2.49944 2.59504 2.74534 2.81704 Alpha virt. eigenvalues -- 2.85232 3.69076 3.72227 3.87337 3.95715 Alpha virt. eigenvalues -- 3.99496 4.19238 4.38981 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.041705 2 C -0.489144 3 O -0.618482 4 O -0.651489 5 O -0.491095 6 O -0.507798 7 S 1.185137 8 H 0.156968 9 H 0.162910 10 H 0.224466 11 H 0.225332 12 H 0.403155 13 H 0.441745 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.278173 2 C -0.039346 3 O -0.215327 4 O -0.209745 5 O -0.491095 6 O -0.507798 7 S 1.185137 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 981.4503 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3425 Y= 2.2335 Z= -0.9663 Tot= 3.3778 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C2H6O4S1\MILO\16-Jan-2007\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\isethionic_acid_7545\\0,1\C,1.544469 5763,-1.0019212802,0.1174737097\C,0.0347539186,-0.9993559232,-0.106396 5604\O,1.9314499785,-2.3681647216,0.0595532536\O,-0.4128729244,1.03519 37515,1.4231595578\O,-2.1227946386,0.55354486,-0.3844984275\O,0.128903 4334,1.531991354,-0.9994136339\S,-0.6833432573,0.64968647,-0.162782516 3\H,1.7773230992,-0.5506750177,1.0920204311\H,2.0294835667,-0.40162862 22,-0.6640901697\H,-0.2112719015,-1.4432054437,-1.0758546862\H,-0.4929 50422,-1.5514196356,0.6750048537\H,2.894639784,-2.4083456994,0.1600400 409\H,-0.7365597699,1.947432167,1.5605308956\\Version=IA64L-G03RevC.02 \State=1-A\HF=-778.8229423\RMSD=8.081e-09\RMSF=1.458e-04\Dipole=1.0315 164,-0.2429788,0.801874\PG=C01 [X(C2H6O4S1)]\\@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 2 minutes 45.4 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 17:51:04 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4916.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5320. 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 16-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 ------------------------------------------------- -------------------- isethionic_acid_7545 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.5444695763,-1.0019212802,0.1174737097 C,0,0.0347539186,-0.9993559232,-0.1063965604 O,0,1.9314499785,-2.3681647216,0.0595532536 O,0,-0.4128729244,1.0351937515,1.4231595578 O,0,-2.1227946386,0.55354486,-0.3844984275 O,0,0.1289034334,1.531991354,-0.9994136339 S,0,-0.6833432573,0.64968647,-0.1627825163 H,0,1.7773230992,-0.5506750177,1.0920204311 H,0,2.0294835667,-0.4016286222,-0.6640901697 H,0,-0.2112719015,-1.4432054437,-1.0758546862 H,0,-0.492950422,-1.5514196356,0.6750048537 H,0,2.894639784,-2.4083456994,0.1600400409 H,0,-0.7365597699,1.947432167,1.5605308956 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526226 0.000000 3 O 1.421172 2.344916 0.000000 4 O 3.112209 2.584435 4.351795 0.000000 5 O 4.015007 2.672800 5.017018 2.534452 0.000000 6 O 3.109980 2.685901 4.425133 2.531638 2.530933 7 S 2.787383 1.799495 3.999250 1.654383 1.459596 8 H 1.098902 2.161959 2.095951 2.724260 4.313969 9 H 1.098377 2.155747 2.097745 3.519400 4.269888 10 H 2.168269 1.094249 2.595372 3.525362 2.849369 11 H 2.182629 1.092627 2.631268 2.693829 2.865277 12 H 1.950077 3.199248 0.969251 4.938935 5.851834 13 H 3.998024 3.472338 5.291086 0.977662 2.765449 6 7 8 9 10 6 O 0.000000 7 S 1.462244 0.000000 8 H 3.380663 3.011690 0.000000 9 H 2.731947 2.952288 1.780372 0.000000 10 H 2.995556 2.331684 3.074216 2.505078 0.000000 11 H 3.563398 2.362838 2.515856 3.078615 1.776672 12 H 4.951756 4.717811 2.359645 2.335508 3.479313 13 H 2.734032 2.157959 3.574863 4.256527 4.326994 11 12 13 11 H 0.000000 12 H 3.532036 0.000000 13 H 3.617384 5.841214 0.000000 Framework group C1[X(C2H6O4S)] Deg. of freedom 33 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800422 0.373354 0.148731 2 6 0 -0.732660 -0.648633 -0.231787 3 8 0 -3.042902 -0.264389 -0.114434 4 8 0 0.982261 1.110526 -1.034103 5 8 0 1.895138 -1.133584 -0.289740 6 8 0 1.031686 0.514634 1.425909 7 16 0 0.947014 -0.094238 0.099160 8 1 0 -1.672878 1.285895 -0.450090 9 1 0 -1.688754 0.639172 1.208591 10 1 0 -0.845856 -1.561977 0.360133 11 1 0 -0.780036 -0.910556 -1.291497 12 1 0 -3.750251 0.342417 0.151819 13 1 0 1.854583 1.547034 -0.968235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3066281 1.2857487 1.2730322 103 basis functions, 159 primitive gaussians, 103 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.2964608646 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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) 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) SCF Done: E(RPBE+HF-PBE) = -774.392106507 A.U. after 12 cycles Convg = 0.4717D-08 -V/T = 2.0093 S**2 = 0.0000 NROrb= 103 NOA= 33 NOB= 33 NVA= 70 NVB= 70 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 = 152.3768 Anisotropy = 57.4261 XX= 183.1423 YX= 18.8740 ZX= 7.9275 XY= 15.1912 YY= 141.5931 ZY= 4.8858 XZ= 7.5958 YZ= 5.8511 ZZ= 132.3951 Eigenvalues: 129.9249 136.5447 190.6609 2 C Isotropic = 157.1387 Anisotropy = 58.5256 XX= 193.5020 YX= 10.4926 ZX= 7.9302 XY= 6.8293 YY= 148.3452 ZY= 9.6944 XZ= 5.3392 YZ= 9.5184 ZZ= 129.5689 Eigenvalues: 125.4064 149.8539 196.1557 3 O Isotropic = 324.1293 Anisotropy = 108.7560 XX= 343.9325 YX= -35.2575 ZX= -14.3595 XY= -75.5400 YY= 326.4856 ZY= 10.1229 XZ= -29.3918 YZ= 7.7465 ZZ= 301.9698 Eigenvalues: 276.5127 299.2418 396.6333 4 O Isotropic = 164.2111 Anisotropy = 200.9114 XX= 67.1629 YX= -19.4223 ZX= -11.8318 XY= -1.2244 YY= 210.4580 ZY= -79.9444 XZ= -24.5793 YZ= -90.5299 ZZ= 215.0122 Eigenvalues: 60.9474 133.5338 298.1520 5 O Isotropic = 107.0613 Anisotropy = 50.3694 XX= 97.9655 YX= -14.0193 ZX= -11.9096 XY= -33.1261 YY= 109.9615 ZY= 4.3918 XZ= -38.1227 YZ= -2.0542 ZZ= 113.2570 Eigenvalues: 70.2237 110.3194 140.6409 6 O Isotropic = 114.7818 Anisotropy = 43.4277 XX= 72.6861 YX= -19.2071 ZX= -12.3601 XY= 9.8329 YY= 137.1066 ZY= 2.2930 XZ= 4.2988 YZ= 12.2162 ZZ= 134.5527 Eigenvalues: 72.1482 128.4635 143.7336 7 S Isotropic = 270.3991 Anisotropy = 282.1886 XX= 184.3239 YX= -92.3423 ZX= -49.7837 XY= -94.9227 YY= 298.8310 ZY= 106.1432 XZ= -49.9268 YZ= 108.8669 ZZ= 328.0425 Eigenvalues: 131.2086 221.4640 458.5248 8 H Isotropic = 27.9905 Anisotropy = 6.0570 XX= 29.7618 YX= 1.4069 ZX= -1.3318 XY= 0.4778 YY= 30.4394 ZY= -3.4298 XZ= 0.1837 YZ= -2.3263 ZZ= 23.7702 Eigenvalues: 22.6936 29.2493 32.0285 9 H Isotropic = 28.1557 Anisotropy = 6.0207 XX= 29.7230 YX= 0.1311 ZX= 1.8997 XY= 0.8952 YY= 24.7391 ZY= 3.9487 XZ= -0.1635 YZ= 3.0610 ZZ= 30.0051 Eigenvalues: 22.9877 29.3100 32.1695 10 H Isotropic = 28.9963 Anisotropy = 5.9382 XX= 29.1093 YX= 0.9845 ZX= -1.0587 XY= 0.3819 YY= 32.1474 ZY= -2.5732 XZ= 0.0370 YZ= -1.6776 ZZ= 25.7323 Eigenvalues: 25.0705 28.9634 32.9551 11 H Isotropic = 28.7685 Anisotropy = 6.0070 XX= 28.6658 YX= 0.3440 ZX= 1.2911 XY= 0.6917 YY= 26.7898 ZY= 3.6756 XZ= 0.1548 YZ= 2.6627 ZZ= 30.8498 Eigenvalues: 25.0530 28.4793 32.7731 12 H Isotropic = 32.7924 Anisotropy = 20.9541 XX= 42.1137 YX= -7.4705 ZX= -3.3024 XY= -6.9989 YY= 31.7492 ZY= 3.7597 XZ= -3.1300 YZ= 3.5625 ZZ= 24.5143 Eigenvalues: 22.9825 28.6329 46.7618 13 H Isotropic = 27.9528 Anisotropy = 14.3463 XX= 29.4225 YX= 6.0075 ZX= -3.2206 XY= 6.9623 YY= 30.0252 ZY= -2.3057 XZ= -3.6066 YZ= -2.5771 ZZ= 24.4108 Eigenvalues: 22.4214 23.9201 37.5170 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.76112 -19.17397 -19.11823 -19.11781 -19.11727 Alpha occ. eigenvalues -- -10.24498 -10.22380 -8.18621 -6.11991 -6.11860 Alpha occ. eigenvalues -- -6.11671 -1.17529 -1.06809 -1.06063 -1.04336 Alpha occ. eigenvalues -- -0.83370 -0.70428 -0.64115 -0.56073 -0.53845 Alpha occ. eigenvalues -- -0.50551 -0.49883 -0.47472 -0.44130 -0.43845 Alpha occ. eigenvalues -- -0.41282 -0.38274 -0.35451 -0.34831 -0.32490 Alpha occ. eigenvalues -- -0.32191 -0.29943 -0.27993 Alpha virt. eigenvalues -- 0.05368 0.07574 0.10539 0.11875 0.13141 Alpha virt. eigenvalues -- 0.14120 0.15206 0.16452 0.18398 0.21067 Alpha virt. eigenvalues -- 0.22885 0.29412 0.47420 0.50788 0.56093 Alpha virt. eigenvalues -- 0.56825 0.61630 0.66827 0.74017 0.74830 Alpha virt. eigenvalues -- 0.75676 0.79939 0.89957 0.91791 0.95841 Alpha virt. eigenvalues -- 0.98142 1.01649 1.03992 1.04603 1.05091 Alpha virt. eigenvalues -- 1.08769 1.10668 1.13968 1.48316 1.53175 Alpha virt. eigenvalues -- 1.53522 1.55716 1.56309 1.56886 1.57535 Alpha virt. eigenvalues -- 1.60245 1.61771 1.64031 1.68787 1.71797 Alpha virt. eigenvalues -- 1.79225 1.96490 1.98388 2.05170 2.05787 Alpha virt. eigenvalues -- 2.08413 2.15333 2.16790 2.19530 2.21656 Alpha virt. eigenvalues -- 2.26550 2.39839 2.52812 2.54480 2.55401 Alpha virt. eigenvalues -- 2.60097 2.74361 2.77373 2.82698 2.84130 Alpha virt. eigenvalues -- 3.01855 3.15049 3.29472 3.39447 3.52315 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.043374 2 C -0.629232 3 O -0.481919 4 O -0.495218 5 O -0.459367 6 O -0.464439 7 S 1.225403 8 H 0.158187 9 H 0.161321 10 H 0.233105 11 H 0.233482 12 H 0.262134 13 H 0.299917 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.276133 2 C -0.162644 3 O -0.219785 4 O -0.195301 5 O -0.459367 6 O -0.464439 7 S 1.225403 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 980.3541 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0265 Y= 2.3384 Z= -0.8822 Tot= 3.2177 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C2H6O4S1\MILO\16-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\isethionic_acid_7545\ \0,1\C,0,1.5444695763,-1.0019212802,0.1174737097\C,0,0.0347539186,-0.9 993559232,-0.1063965604\O,0,1.9314499785,-2.3681647216,0.0595532536\O, 0,-0.4128729244,1.0351937515,1.4231595578\O,0,-2.1227946386,0.55354486 ,-0.3844984275\O,0,0.1289034334,1.531991354,-0.9994136339\S,0,-0.68334 32573,0.64968647,-0.1627825163\H,0,1.7773230992,-0.5506750177,1.092020 4311\H,0,2.0294835667,-0.4016286222,-0.6640901697\H,0,-0.2112719015,-1 .4432054437,-1.0758546862\H,0,-0.492950422,-1.5514196356,0.6750048537\ H,0,2.894639784,-2.4083456994,0.1600400409\H,0,-0.7365597699,1.9474321 67,1.5605308956\\Version=IA64L-G03RevC.02\State=1-A\HF=-774.3921065\RM SD=4.717e-09\Dipole=0.9817978,-0.1178923,0.7904009\PG=C01 [X(C2H6O4S1) ]\\@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 21.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 16 17:51:26 2007.