Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_afte rfreeze_TSopt_test1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 3.87863 0.25066 0. O 2.6262 -0.28725 0.4131 O 4.35998 1.60821 0.0147 C 8.05591 1.58028 0.40808 C 6.79861 1.26638 1.09012 C 6.45122 -0.1505 1.27041 C 7.39246 -1.14649 0.75185 C 8.54595 -0.78735 0.14601 C 8.88881 0.61224 -0.03321 H 8.29287 2.63698 0.27801 H 7.1271 -2.19368 0.89343 H 9.25246 -1.52984 -0.22529 H 9.82857 0.84348 -0.53022 C 5.93141 2.25679 1.42647 H 6.08953 3.29017 1.14379 H 5.05852 2.12062 2.05289 C 5.24915 -0.5376 1.783 H 4.63595 0.09936 2.41209 H 4.96127 -1.57863 1.86077 Add virtual bond connecting atoms C14 and O3 Dist= 4.18D+00. Add virtual bond connecting atoms H16 and O3 Dist= 4.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4243 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4404 calculate D2E/DX2 analytically ! ! R3 R(3,14) 2.2098 calculate D2E/DX2 analytically ! ! R4 R(3,16) 2.2147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4644 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3511 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4699 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3587 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4652 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.3629 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3515 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0895 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4521 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.088 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.083 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.083 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.3029 calculate D2E/DX2 analytically ! ! A2 A(1,3,14) 121.3839 calculate D2E/DX2 analytically ! ! A3 A(1,3,16) 109.442 calculate D2E/DX2 analytically ! ! A4 A(5,4,9) 121.8567 calculate D2E/DX2 analytically ! ! A5 A(5,4,10) 116.7263 calculate D2E/DX2 analytically ! ! A6 A(9,4,10) 121.4158 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 117.8167 calculate D2E/DX2 analytically ! ! A8 A(4,5,14) 120.4664 calculate D2E/DX2 analytically ! ! A9 A(6,5,14) 121.4274 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 117.3868 calculate D2E/DX2 analytically ! ! A11 A(5,6,17) 121.8929 calculate D2E/DX2 analytically ! ! A12 A(7,6,17) 120.4389 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 121.7553 calculate D2E/DX2 analytically ! ! A14 A(6,7,11) 116.8009 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 121.4351 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 120.862 calculate D2E/DX2 analytically ! ! A17 A(7,8,12) 121.6581 calculate D2E/DX2 analytically ! ! A18 A(9,8,12) 117.4799 calculate D2E/DX2 analytically ! ! A19 A(4,9,8) 120.312 calculate D2E/DX2 analytically ! ! A20 A(4,9,13) 121.9645 calculate D2E/DX2 analytically ! ! A21 A(8,9,13) 117.7235 calculate D2E/DX2 analytically ! ! A22 A(3,14,5) 94.6909 calculate D2E/DX2 analytically ! ! A23 A(3,14,15) 102.5411 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 122.531 calculate D2E/DX2 analytically ! ! A25 A(5,14,16) 124.4694 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.8704 calculate D2E/DX2 analytically ! ! A27 A(6,17,18) 123.3481 calculate D2E/DX2 analytically ! ! A28 A(6,17,19) 122.3108 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.8665 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) 109.1916 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,16) 80.5976 calculate D2E/DX2 analytically ! ! D3 D(1,3,14,5) 52.4266 calculate D2E/DX2 analytically ! ! D4 D(1,3,14,15) 177.2469 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) -0.7778 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,14) -174.6863 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) 179.605 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,14) 5.6965 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) 0.7452 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) -179.3037 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) -179.6555 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) 0.2956 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) -0.0167 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,17) -173.9451 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,7) 173.8301 calculate D2E/DX2 analytically ! ! D16 D(14,5,6,17) -0.0984 calculate D2E/DX2 analytically ! ! D17 D(4,5,14,3) 112.9126 calculate D2E/DX2 analytically ! ! D18 D(4,5,14,15) 4.8081 calculate D2E/DX2 analytically ! ! D19 D(4,5,14,16) -170.7623 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,3) -60.7727 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -168.8773 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 15.5523 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) 0.8687 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,11) 179.8116 calculate D2E/DX2 analytically ! ! D25 D(17,6,7,8) 174.89 calculate D2E/DX2 analytically ! ! D26 D(17,6,7,11) -6.1671 calculate D2E/DX2 analytically ! ! D27 D(5,6,17,18) -23.2615 calculate D2E/DX2 analytically ! ! D28 D(5,6,17,19) 176.0499 calculate D2E/DX2 analytically ! ! D29 D(7,6,17,18) 162.9921 calculate D2E/DX2 analytically ! ! D30 D(7,6,17,19) 2.3035 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -0.9505 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,12) 179.0265 calculate D2E/DX2 analytically ! ! D33 D(11,7,8,9) -179.8447 calculate D2E/DX2 analytically ! ! D34 D(11,7,8,12) 0.1323 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.1312 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,13) -179.8219 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,4) -179.8467 calculate D2E/DX2 analytically ! ! D38 D(12,8,9,13) 0.2002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 3.878628 0.250660 0.000000 2 8 0 2.626199 -0.287254 0.413098 3 8 0 4.359976 1.608214 0.014704 4 6 0 8.055911 1.580278 0.408081 5 6 0 6.798615 1.266377 1.090118 6 6 0 6.451224 -0.150500 1.270410 7 6 0 7.392463 -1.146489 0.751845 8 6 0 8.545953 -0.787354 0.146005 9 6 0 8.888809 0.612236 -0.033211 10 1 0 8.292870 2.636979 0.278010 11 1 0 7.127097 -2.193678 0.893426 12 1 0 9.252459 -1.529840 -0.225288 13 1 0 9.828570 0.843483 -0.530218 14 6 0 5.931406 2.256791 1.426473 15 1 0 6.089532 3.290174 1.143794 16 1 0 5.058517 2.120618 2.052888 17 6 0 5.249149 -0.537599 1.783004 18 1 0 4.635955 0.099357 2.412088 19 1 0 4.961271 -1.578629 1.860766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424282 0.000000 3 O 1.440439 2.599519 0.000000 4 C 4.402739 5.741905 3.716916 0.000000 5 C 3.278164 4.503463 2.687067 1.464412 0.000000 6 C 2.897088 3.922308 3.007190 2.512812 1.469941 7 C 3.855429 4.854926 4.162661 2.827295 2.507789 8 C 4.783588 5.946842 4.824768 2.431976 2.856983 9 C 5.023321 6.342599 4.637305 1.351134 2.461438 10 H 5.025668 6.378130 4.073738 1.090727 2.184232 11 H 4.162397 4.911543 4.783669 3.916759 3.481173 12 H 5.665597 6.771918 5.817333 3.392008 3.945944 13 H 6.002864 7.351364 5.548628 2.136725 3.461929 14 C 3.205196 4.292259 2.209782 2.451186 1.358715 15 H 3.928741 5.032552 2.663681 2.707705 2.145095 16 H 3.017156 3.795119 2.214658 3.461463 2.164392 17 C 2.383020 2.969711 2.919251 3.775411 2.476947 18 H 2.532707 2.860865 2.846096 4.231462 2.790455 19 H 2.825042 3.035779 3.731684 4.654652 3.473297 6 7 8 9 10 6 C 0.000000 7 C 1.465208 0.000000 8 C 2.461252 1.351503 0.000000 9 C 2.867580 2.438950 1.452075 0.000000 10 H 3.485191 3.917893 3.436209 2.133445 0.000000 11 H 2.184834 1.089527 2.132965 3.440267 5.007296 12 H 3.462168 2.135728 1.090089 2.181198 4.305404 13 H 3.954330 3.396806 2.182204 1.087953 2.495643 14 C 2.467715 3.764588 4.212158 3.685305 2.653304 15 H 3.461949 4.640607 4.863725 4.048783 2.455798 16 H 2.776667 4.220664 4.924907 4.614993 3.725300 17 C 1.362932 2.455164 3.689317 4.227042 4.648353 18 H 2.158949 3.450634 4.605374 4.932474 4.936278 19 H 2.146633 2.706870 4.051724 4.879815 5.601430 11 12 13 14 15 11 H 0.000000 12 H 2.491860 0.000000 13 H 4.306863 2.461209 0.000000 14 C 4.639018 5.300593 4.584099 0.000000 15 H 5.586757 5.925456 4.771689 1.082955 0.000000 16 H 4.923061 6.008750 5.572873 1.082993 1.804801 17 C 2.657186 4.587403 5.313142 2.898483 3.970728 18 H 3.710813 5.560768 6.014494 2.702619 3.728642 19 H 2.450476 4.771614 5.939194 3.979977 5.048986 16 17 18 19 16 H 0.000000 17 C 2.678674 0.000000 18 H 2.095967 1.085111 0.000000 19 H 3.705509 1.082896 1.795946 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.997223 -0.167853 -0.595048 2 8 0 -3.249652 -0.705766 -0.181950 3 8 0 -1.515875 1.189701 -0.580344 4 6 0 2.180060 1.161765 -0.186967 5 6 0 0.922764 0.847864 0.495070 6 6 0 0.575373 -0.569013 0.675362 7 6 0 1.516612 -1.565002 0.156797 8 6 0 2.670102 -1.205867 -0.449043 9 6 0 3.012958 0.193723 -0.628259 10 1 0 2.417019 2.218466 -0.317038 11 1 0 1.251245 -2.612191 0.298378 12 1 0 3.376608 -1.948354 -0.820336 13 1 0 3.952719 0.424969 -1.125266 14 6 0 0.055555 1.838278 0.831425 15 1 0 0.213681 2.871661 0.548746 16 1 0 -0.817334 1.702105 1.457840 17 6 0 -0.626702 -0.956112 1.187956 18 1 0 -1.239896 -0.319156 1.817040 19 1 0 -0.914580 -1.997142 1.265718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9571857 0.6858048 0.5882357 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.774204783389 -0.317195595265 -1.124477927715 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 -6.140952757303 -1.333705358725 -0.343835841672 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.864588477330 2.248209529451 -1.096691394657 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 4.119716469150 2.195417020040 -0.353316597681 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 1.743771266041 1.602230478262 0.935546544814 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 1.087296985585 -1.075278910435 1.276249048765 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 2.865980619312 -2.957425637073 0.296303216665 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 5.045760925181 -2.278759191938 -0.848568463683 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 5.693665292385 0.366082502475 -1.187237622314 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 4.567504404137 4.192292442569 -0.599115165511 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 2.364511236951 -4.936325976016 0.563852532285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 6.380863551389 -3.681854603567 -1.550210548740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 7.469556282838 0.803075716704 -2.126444738441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 0.104984056241 3.473841959271 1.571165378241 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 0.403799203927 5.426652771726 1.036979484723 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.544537139438 3.216512547133 2.754918173773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -1.184295672926 -1.806789642425 2.244911326125 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.343064206206 -0.603117057880 3.433707800705 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.728306568123 -3.774051151293 2.391860209670 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2423095611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.459209016208E-02 A.U. after 22 cycles NFock= 21 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=8.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.06D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=3.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.58D-05 Max=7.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.21D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=9.61D-08 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.22D-08 Max=1.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.26D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17230 -1.10116 -1.08587 -1.01931 -0.99397 Alpha occ. eigenvalues -- -0.90690 -0.84725 -0.77493 -0.74337 -0.71721 Alpha occ. eigenvalues -- -0.63687 -0.61377 -0.59542 -0.55726 -0.54302 Alpha occ. eigenvalues -- -0.54000 -0.53246 -0.52119 -0.51134 -0.49645 Alpha occ. eigenvalues -- -0.48387 -0.45698 -0.43980 -0.43520 -0.42830 Alpha occ. eigenvalues -- -0.40350 -0.38607 -0.34473 -0.31587 Alpha virt. eigenvalues -- -0.03969 -0.01017 0.02411 0.03140 0.03873 Alpha virt. eigenvalues -- 0.08892 0.10364 0.13677 0.13880 0.15272 Alpha virt. eigenvalues -- 0.16388 0.18056 0.18725 0.19129 0.20329 Alpha virt. eigenvalues -- 0.20730 0.21041 0.21299 0.21481 0.22009 Alpha virt. eigenvalues -- 0.22026 0.22180 0.23293 0.28711 0.29634 Alpha virt. eigenvalues -- 0.30184 0.30784 0.33877 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17230 -1.10116 -1.08587 -1.01931 -0.99397 1 1 S 1S 0.62738 -0.02857 0.03265 0.02837 -0.00587 2 1PX -0.15235 0.17564 0.26851 -0.01775 -0.03547 3 1PY 0.13120 0.13233 0.32306 0.07468 0.01711 4 1PZ 0.10272 -0.01668 -0.06443 -0.04595 -0.01604 5 1D 0 -0.05747 0.00225 -0.01042 -0.01015 -0.00342 6 1D+1 -0.02847 0.01708 0.02377 -0.00387 -0.00432 7 1D-1 -0.01403 0.00723 0.01134 -0.00082 0.00156 8 1D+2 -0.00289 -0.03130 -0.07149 -0.01490 0.00193 9 1D-2 0.07812 -0.00751 0.00249 0.00882 0.00593 10 2 O 1S 0.46410 -0.28789 -0.48942 -0.01908 0.04334 11 1PX 0.22683 -0.08457 -0.13523 -0.00800 0.00277 12 1PY 0.12682 -0.03166 -0.03239 0.01120 0.00927 13 1PZ -0.06439 0.03461 0.04628 -0.01071 -0.00870 14 3 O 1S 0.41789 0.22204 0.56242 0.12604 0.02829 15 1PX -0.10400 0.01053 -0.04610 -0.05287 0.01157 16 1PY -0.22408 -0.06317 -0.17075 -0.04197 0.01055 17 1PZ 0.01798 0.01218 -0.00789 -0.03728 0.01027 18 4 C 1S 0.01002 0.29981 -0.16863 0.13862 0.38722 19 1PX -0.00612 -0.03598 0.00105 0.13496 -0.03132 20 1PY -0.00378 -0.09591 0.05895 -0.09859 0.00852 21 1PZ 0.00236 0.01813 -0.00234 -0.06977 0.01626 22 5 C 1S 0.03994 0.36964 -0.13717 -0.28820 0.29691 23 1PX -0.01809 0.01054 -0.04393 0.16845 0.05010 24 1PY -0.00980 -0.05611 0.03166 -0.03085 0.20118 25 1PZ 0.00248 -0.01899 0.01531 -0.07736 -0.03640 26 6 C 1S 0.06076 0.37420 -0.14678 -0.28562 -0.30583 27 1PX -0.02783 0.03797 -0.04656 0.15282 0.04744 28 1PY 0.00655 0.03743 0.00158 -0.07002 0.19369 29 1PZ -0.00114 -0.03289 0.01910 -0.06869 -0.01260 30 7 C 1S 0.01801 0.30367 -0.17412 0.14488 -0.37174 31 1PX -0.00913 0.01272 -0.02428 0.16497 0.03772 32 1PY 0.00788 0.10641 -0.05332 0.00707 -0.01387 33 1PZ 0.00301 -0.00737 0.01115 -0.08530 -0.01914 34 8 C 1S 0.00667 0.28026 -0.18226 0.37439 -0.16330 35 1PX -0.00451 -0.07694 0.04181 -0.01180 0.09801 36 1PY 0.00206 0.06442 -0.03895 0.06471 0.09432 37 1PZ 0.00200 0.04020 -0.02249 0.00662 -0.05114 38 9 C 1S 0.00553 0.27403 -0.17773 0.36330 0.18131 39 1PX -0.00394 -0.09590 0.05378 -0.04128 -0.04635 40 1PY -0.00047 -0.01382 0.01159 -0.05440 0.13731 41 1PZ 0.00177 0.05040 -0.02892 0.02223 0.02464 42 10 H 1S 0.00279 0.09331 -0.05147 0.03251 0.17870 43 11 H 1S 0.00710 0.09339 -0.05398 0.03565 -0.17065 44 12 H 1S 0.00116 0.08109 -0.05598 0.14443 -0.06656 45 13 H 1S 0.00087 0.07820 -0.05383 0.13823 0.07247 46 14 C 1S 0.03190 0.19352 -0.03217 -0.33705 0.30993 47 1PX -0.00547 0.05129 -0.03747 -0.04069 0.09291 48 1PY -0.01949 -0.08144 0.01535 0.09282 -0.02914 49 1PZ -0.00208 -0.02629 0.00188 0.00595 -0.03979 50 15 H 1S 0.00741 0.06395 -0.01157 -0.11587 0.14286 51 16 H 1S 0.02636 0.07577 0.00221 -0.14935 0.09346 52 17 C 1S 0.08512 0.17727 -0.05556 -0.31855 -0.29958 53 1PX -0.01418 0.09144 -0.02948 -0.07827 -0.09926 54 1PY 0.02371 0.04117 0.00335 -0.06223 0.02122 55 1PZ -0.02674 -0.03969 0.01054 0.02710 0.04297 56 18 H 1S 0.05177 0.06434 -0.01536 -0.14260 -0.08970 57 19 H 1S 0.03178 0.05391 -0.02683 -0.10791 -0.13539 6 7 8 9 10 O O O O O Eigenvalues -- -0.90690 -0.84725 -0.77493 -0.74337 -0.71721 1 1 S 1S -0.02906 0.01543 -0.00804 -0.40555 0.32649 2 1PX -0.04030 0.04219 -0.00886 -0.06796 0.00983 3 1PY 0.01899 -0.03766 0.01476 0.03976 -0.01321 4 1PZ -0.02247 0.06324 -0.02216 -0.00406 -0.04532 5 1D 0 -0.00430 0.01014 -0.00377 -0.00992 0.00041 6 1D+1 -0.00481 0.00617 -0.00124 -0.00591 0.00159 7 1D-1 0.00296 0.00281 0.00045 0.00236 0.00491 8 1D+2 0.00328 0.00461 0.00218 0.00526 0.00319 9 1D-2 0.00632 -0.00724 0.00406 0.00917 -0.00270 10 2 O 1S 0.05833 -0.04240 0.02551 0.40758 -0.30756 11 1PX -0.00659 0.01527 -0.01151 -0.19453 0.16237 12 1PY 0.00820 -0.00985 0.00469 -0.06226 0.07529 13 1PZ -0.01063 0.02407 -0.01075 0.04479 -0.07804 14 3 O 1S 0.04485 -0.04369 -0.01496 0.40770 -0.31462 15 1PX 0.02049 0.04106 -0.00379 0.07517 -0.04999 16 1PY 0.02630 0.01572 -0.01965 0.23923 -0.17050 17 1PZ 0.01902 0.05752 -0.01556 0.02426 0.01137 18 4 C 1S -0.29292 -0.18491 -0.28125 -0.07770 -0.11163 19 1PX -0.15015 0.14565 -0.07134 0.15861 0.18478 20 1PY 0.06043 -0.02984 -0.18778 -0.05739 -0.07348 21 1PZ 0.07728 -0.08124 0.04074 -0.08633 -0.10049 22 5 C 1S 0.12502 -0.18756 0.22127 -0.14699 -0.15140 23 1PX -0.13433 -0.18376 -0.10956 -0.09764 -0.12891 24 1PY 0.13951 0.12759 -0.28400 -0.05603 -0.04765 25 1PZ 0.06072 0.08647 0.06756 0.04684 0.06752 26 6 C 1S -0.14522 -0.17390 0.21408 0.15037 0.12967 27 1PX 0.15514 -0.23269 0.03827 0.04934 0.09640 28 1PY 0.04156 -0.01109 0.31054 -0.11265 -0.11236 29 1PZ -0.07040 0.11135 -0.01058 0.00066 -0.07637 30 7 C 1S 0.27353 -0.20915 -0.29016 0.06643 0.12284 31 1PX 0.17081 0.12605 0.02298 -0.16206 -0.18866 32 1PY -0.03953 -0.05839 0.20546 0.04127 0.04599 33 1PZ -0.08827 -0.07071 -0.00868 0.09352 0.09473 34 8 C 1S 0.29745 0.27749 0.09664 -0.14793 -0.18609 35 1PX -0.09680 0.18628 0.14919 -0.00341 -0.04259 36 1PY -0.16017 0.07219 0.16850 0.10872 0.12805 37 1PZ 0.05098 -0.09976 -0.07719 0.00471 0.02068 38 9 C 1S -0.27109 0.29764 0.10098 0.16695 0.18649 39 1PX 0.02368 0.12319 0.05153 0.06472 0.08036 40 1PY -0.20653 -0.15436 -0.22761 0.07400 0.09446 41 1PZ -0.01336 -0.06684 -0.02632 -0.03408 -0.04399 42 10 H 1S -0.12085 -0.07370 -0.24958 -0.04152 -0.06281 43 11 H 1S 0.11331 -0.08229 -0.25360 0.03746 0.06433 44 12 H 1S 0.14895 0.18597 0.04921 -0.11391 -0.16041 45 13 H 1S -0.13095 0.19372 0.05125 0.12805 0.15222 46 14 C 1S 0.36893 0.27401 -0.15687 0.14137 0.20745 47 1PX 0.02375 -0.09381 0.01653 -0.13557 -0.11092 48 1PY -0.00871 0.04191 -0.18196 0.07703 0.09796 49 1PZ -0.00516 0.05093 0.00661 0.03379 0.08142 50 15 H 1S 0.16648 0.13308 -0.17621 0.09675 0.13257 51 16 H 1S 0.15219 0.19198 -0.07323 0.13390 0.16192 52 17 C 1S -0.33370 0.31280 -0.17083 -0.10303 -0.23482 53 1PX -0.03651 -0.09608 0.09222 0.16169 0.11624 54 1PY 0.00226 0.01791 0.15256 -0.01656 0.01911 55 1PZ 0.01249 0.05441 -0.04077 -0.02236 -0.11896 56 18 H 1S -0.13185 0.20684 -0.07963 -0.11182 -0.17458 57 19 H 1S -0.14771 0.15085 -0.18116 -0.06740 -0.14654 11 12 13 14 15 O O O O O Eigenvalues -- -0.63687 -0.61377 -0.59542 -0.55726 -0.54302 1 1 S 1S 0.00580 -0.02126 0.01872 0.05655 -0.03261 2 1PX -0.01895 0.04759 -0.02027 0.25336 -0.30123 3 1PY 0.02770 0.00112 0.01329 -0.24986 -0.08990 4 1PZ -0.10595 0.12005 -0.02851 0.34268 0.10556 5 1D 0 -0.01163 0.00880 -0.00290 0.01946 0.01312 6 1D+1 -0.00060 0.00264 0.00318 -0.01336 -0.02007 7 1D-1 -0.00674 0.01333 0.00495 0.00777 0.00666 8 1D+2 -0.00178 0.00530 0.00615 0.01502 0.04390 9 1D-2 0.00554 0.00117 -0.00439 0.04017 -0.03338 10 2 O 1S 0.02676 0.02348 -0.01256 -0.01567 -0.29806 11 1PX -0.03894 -0.00212 -0.00340 0.24098 0.35804 12 1PY 0.00401 -0.00464 0.02768 -0.20091 0.23133 13 1PZ -0.06215 0.08264 -0.03979 0.27538 -0.09748 14 3 O 1S -0.01547 -0.02491 -0.01941 0.09372 0.19989 15 1PX -0.03008 0.05732 -0.02410 0.38038 -0.11696 16 1PY -0.04328 -0.02069 0.01157 0.03188 0.44036 17 1PZ -0.10764 0.14012 0.00850 0.31688 0.12836 18 4 C 1S 0.00548 0.07292 0.17493 0.01069 0.02237 19 1PX -0.00173 0.25209 0.04148 -0.10948 -0.07758 20 1PY 0.28127 0.05236 0.21414 0.06575 0.04391 21 1PZ -0.00016 -0.13116 -0.02206 -0.05774 0.09711 22 5 C 1S 0.09558 -0.01404 -0.21658 -0.00946 0.05765 23 1PX -0.09695 -0.19927 0.10793 -0.03757 0.15701 24 1PY 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0.00000 0.00000 36 37 38 39 40 36 1PY 1.00705 37 1PZ 0.00000 0.95116 38 9 C 1S 0.00000 0.00000 1.10607 39 1PX 0.00000 0.00000 0.00000 1.06500 40 1PY 0.00000 0.00000 0.00000 0.00000 0.98390 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.05402 42 10 H 1S 0.00000 0.85437 43 11 H 1S 0.00000 0.00000 0.84007 44 12 H 1S 0.00000 0.00000 0.00000 0.85760 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.84608 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.13428 47 1PX 0.00000 0.99934 48 1PY 0.00000 0.00000 1.06992 49 1PZ 0.00000 0.00000 0.00000 0.94353 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85073 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84665 52 17 C 1S 0.00000 1.12801 53 1PX 0.00000 0.00000 1.07881 54 1PY 0.00000 0.00000 0.00000 1.17270 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.13881 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82281 57 19 H 1S 0.00000 0.82368 Gross orbital populations: 1 1 1 S 1S 1.88491 2 1PX 0.81122 3 1PY 0.82796 4 1PZ 0.79758 5 1D 0 0.07349 6 1D+1 0.05089 7 1D-1 0.05414 8 1D+2 0.09876 9 1D-2 0.20948 10 2 O 1S 1.87410 11 1PX 1.51424 12 1PY 1.61107 13 1PZ 1.62578 14 3 O 1S 1.88151 15 1PX 1.62486 16 1PY 1.50360 17 1PZ 1.62518 18 4 C 1S 1.11140 19 1PX 0.96569 20 1PY 1.05636 21 1PZ 0.95222 22 5 C 1S 1.08764 23 1PX 0.98867 24 1PY 0.97155 25 1PZ 1.05271 26 6 C 1S 1.09041 27 1PX 0.90794 28 1PY 0.93348 29 1PZ 0.88258 30 7 C 1S 1.11364 31 1PX 1.01363 32 1PY 1.07421 33 1PZ 1.04865 34 8 C 1S 1.10864 35 1PX 0.99723 36 1PY 1.00705 37 1PZ 0.95116 38 9 C 1S 1.10607 39 1PX 1.06500 40 1PY 0.98390 41 1PZ 1.05402 42 10 H 1S 0.85437 43 11 H 1S 0.84007 44 12 H 1S 0.85760 45 13 H 1S 0.84608 46 14 C 1S 1.13428 47 1PX 0.99934 48 1PY 1.06992 49 1PZ 0.94353 50 15 H 1S 0.85073 51 16 H 1S 0.84665 52 17 C 1S 1.12801 53 1PX 1.07881 54 1PY 1.17270 55 1PZ 1.13881 56 18 H 1S 0.82281 57 19 H 1S 0.82368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.808442 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.625190 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.635152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.085659 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.100565 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.814397 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.250136 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.064084 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.208985 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854365 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840072 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857599 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846080 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.147071 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.850729 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846652 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.518329 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822809 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823684 Mulliken charges: 1 1 S 1.191558 2 O -0.625190 3 O -0.635152 4 C -0.085659 5 C -0.100565 6 C 0.185603 7 C -0.250136 8 C -0.064084 9 C -0.208985 10 H 0.145635 11 H 0.159928 12 H 0.142401 13 H 0.153920 14 C -0.147071 15 H 0.149271 16 H 0.153348 17 C -0.518329 18 H 0.177191 19 H 0.176316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191558 2 O -0.625190 3 O -0.635152 4 C 0.059976 5 C -0.100565 6 C 0.185603 7 C -0.090208 8 C 0.078316 9 C -0.055065 14 C 0.155548 17 C -0.164821 APT charges: 1 1 S 1.191558 2 O -0.625190 3 O -0.635152 4 C -0.085659 5 C -0.100565 6 C 0.185603 7 C -0.250136 8 C -0.064084 9 C -0.208985 10 H 0.145635 11 H 0.159928 12 H 0.142401 13 H 0.153920 14 C -0.147071 15 H 0.149271 16 H 0.153348 17 C -0.518329 18 H 0.177191 19 H 0.176316 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.191558 2 O -0.625190 3 O -0.635152 4 C 0.059976 5 C -0.100565 6 C 0.185603 7 C -0.090208 8 C 0.078316 9 C -0.055065 14 C 0.155548 17 C -0.164821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7922 Y= 0.4112 Z= -0.3992 Tot= 2.8504 N-N= 3.362423095611D+02 E-N=-6.009916688263D+02 KE=-3.429340252187D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172303 -0.904360 2 O -1.101163 -1.064085 3 O -1.085870 -0.908857 4 O -1.019314 -1.017732 5 O -0.993971 -1.004243 6 O -0.906898 -0.909838 7 O -0.847254 -0.858034 8 O -0.774928 -0.776473 9 O -0.743371 -0.660624 10 O -0.717206 -0.675956 11 O -0.636868 -0.621582 12 O -0.613770 -0.579732 13 O -0.595416 -0.610918 14 O -0.557258 -0.443117 15 O -0.543017 -0.426137 16 O -0.540002 -0.409352 17 O -0.532461 -0.524280 18 O -0.521190 -0.433672 19 O -0.511343 -0.529422 20 O -0.496450 -0.473796 21 O -0.483866 -0.450032 22 O -0.456980 -0.443211 23 O -0.439801 -0.326210 24 O -0.435198 -0.424124 25 O -0.428304 -0.287027 26 O -0.403500 -0.391975 27 O -0.386067 -0.371433 28 O -0.344729 -0.283607 29 O -0.315870 -0.336872 30 V -0.039694 -0.291263 31 V -0.010172 -0.171942 32 V 0.024105 -0.140581 33 V 0.031403 -0.251048 34 V 0.038733 -0.210746 35 V 0.088919 -0.224644 36 V 0.103637 -0.043618 37 V 0.136772 -0.216399 38 V 0.138802 -0.212510 39 V 0.152718 -0.228026 40 V 0.163876 -0.197279 41 V 0.180556 -0.208398 42 V 0.187248 -0.210011 43 V 0.191292 -0.216469 44 V 0.203290 -0.216778 45 V 0.207297 -0.235684 46 V 0.210413 -0.245317 47 V 0.212987 -0.233352 48 V 0.214811 -0.249912 49 V 0.220087 -0.219186 50 V 0.220264 -0.225600 51 V 0.221800 -0.224111 52 V 0.232927 -0.253435 53 V 0.287109 -0.060927 54 V 0.296337 -0.119672 55 V 0.301838 -0.093522 56 V 0.307845 -0.102344 57 V 0.338766 -0.036929 Total kinetic energy from orbitals=-3.429340252187D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.242 14.282 105.935 -23.865 -2.161 36.533 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003029118 0.001754379 -0.003919809 2 8 0.000029938 0.000013446 -0.000002087 3 8 -0.003048099 -0.001311959 -0.002706671 4 6 0.000001758 -0.000002864 -0.000005005 5 6 -0.000015693 -0.000015088 -0.000000625 6 6 -0.000002691 0.000002403 -0.000000989 7 6 0.000003315 0.000000500 -0.000000445 8 6 -0.000002666 0.000000945 -0.000001300 9 6 0.000001734 -0.000001018 0.000001642 10 1 0.000003214 0.000001526 0.000001841 11 1 0.000000772 0.000000052 0.000000624 12 1 -0.000000129 0.000000595 0.000003959 13 1 -0.000003449 0.000000600 -0.000002134 14 6 0.003044252 0.001273092 0.002737237 15 1 0.000006009 0.000002005 0.000006480 16 1 0.000002720 0.000007425 -0.000013401 17 6 0.003018493 -0.001695287 0.003914464 18 1 -0.000008115 -0.000019190 -0.000016129 19 1 -0.000002247 -0.000011562 0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003919809 RMS 0.001268017 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012768825 RMS 0.002741757 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00961 0.00242 0.00474 0.00817 0.01024 Eigenvalues --- 0.01266 0.01777 0.01840 0.02139 0.02253 Eigenvalues --- 0.02311 0.02575 0.02815 0.02963 0.03057 Eigenvalues --- 0.03397 0.05846 0.07298 0.08111 0.08572 Eigenvalues --- 0.09290 0.10365 0.10712 0.10939 0.11144 Eigenvalues --- 0.11212 0.13026 0.14714 0.14864 0.16344 Eigenvalues --- 0.17625 0.21183 0.25638 0.26220 0.26403 Eigenvalues --- 0.26565 0.27323 0.27437 0.27675 0.28015 Eigenvalues --- 0.34605 0.39647 0.40331 0.44077 0.45874 Eigenvalues --- 0.49760 0.63677 0.64941 0.69438 0.71433 Eigenvalues --- 0.88872 Eigenvectors required to have negative eigenvalues: R3 D27 D22 D29 D19 1 0.71067 0.30946 -0.28987 0.23979 -0.22736 D3 R4 D4 D21 A1 1 -0.19207 0.16218 -0.14465 -0.11333 0.10225 RFO step: Lambda0=3.356399832D-03 Lambda=-1.58309969D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.08188974 RMS(Int)= 0.00939153 Iteration 2 RMS(Cart)= 0.01825345 RMS(Int)= 0.00087019 Iteration 3 RMS(Cart)= 0.00013787 RMS(Int)= 0.00086558 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00086558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69150 -0.00003 0.00000 0.00682 0.00682 2.69832 R2 2.72204 -0.00062 0.00000 0.02059 0.02059 2.74263 R3 4.17588 0.00713 0.00000 -0.27442 -0.27429 3.90159 R4 4.18510 0.00105 0.00000 -0.00010 -0.00102 4.18407 R5 2.76734 0.00033 0.00000 -0.00859 -0.00857 2.75877 R6 2.55327 -0.00023 0.00000 0.00459 0.00458 2.55786 R7 2.06118 0.00000 0.00000 -0.00018 -0.00018 2.06100 R8 2.77779 0.00199 0.00000 -0.01709 -0.01706 2.76073 R9 2.56760 0.00221 0.00000 0.01818 0.01818 2.58577 R10 2.76884 0.00019 0.00000 -0.00625 -0.00624 2.76260 R11 2.57557 -0.00070 0.00000 0.01434 0.01434 2.58991 R12 2.55397 -0.00035 0.00000 0.00425 0.00423 2.55820 R13 2.05891 0.00000 0.00000 -0.00052 -0.00052 2.05839 R14 2.74402 -0.00056 0.00000 -0.00637 -0.00641 2.73762 R15 2.05997 0.00000 0.00000 0.00013 0.00013 2.06010 R16 2.05593 0.00000 0.00000 -0.00052 -0.00052 2.05541 R17 2.04649 0.00000 0.00000 0.00119 0.00119 2.04767 R18 2.04656 0.00044 0.00000 0.00034 0.00196 2.04852 R19 2.05056 -0.00002 0.00000 0.00015 0.00015 2.05071 R20 2.04638 0.00001 0.00000 -0.00057 -0.00057 2.04581 A1 2.27421 -0.00001 0.00000 -0.02856 -0.02856 2.24565 A2 2.11855 0.00884 0.00000 0.01334 0.01055 2.12910 A3 1.91012 0.00606 0.00000 -0.07193 -0.06823 1.84189 A4 2.12680 0.00090 0.00000 -0.00262 -0.00259 2.12421 A5 2.03726 -0.00045 0.00000 0.00403 0.00401 2.04127 A6 2.11911 -0.00045 0.00000 -0.00143 -0.00145 2.11766 A7 2.05629 -0.00110 0.00000 0.00576 0.00567 2.06196 A8 2.10254 -0.00474 0.00000 -0.00150 -0.00171 2.10083 A9 2.11931 0.00597 0.00000 -0.00738 -0.00757 2.11174 A10 2.04879 -0.00027 0.00000 0.00098 0.00098 2.04977 A11 2.12743 0.00266 0.00000 -0.00309 -0.00320 2.12424 A12 2.10205 -0.00222 0.00000 0.00014 0.00004 2.10210 A13 2.12503 0.00061 0.00000 -0.00171 -0.00170 2.12333 A14 2.03856 -0.00029 0.00000 0.00287 0.00286 2.04143 A15 2.11944 -0.00032 0.00000 -0.00120 -0.00121 2.11823 A16 2.10944 -0.00012 0.00000 -0.00034 -0.00037 2.10907 A17 2.12333 0.00006 0.00000 -0.00204 -0.00203 2.12131 A18 2.05041 0.00006 0.00000 0.00238 0.00239 2.05280 A19 2.09984 0.00000 0.00000 -0.00220 -0.00222 2.09762 A20 2.12868 0.00000 0.00000 -0.00114 -0.00113 2.12755 A21 2.05466 0.00000 0.00000 0.00334 0.00335 2.05801 A22 1.65267 0.01277 0.00000 0.00513 0.00459 1.65725 A23 1.78968 -0.00918 0.00000 -0.07147 -0.07169 1.71799 A24 2.13857 -0.00148 0.00000 -0.00475 -0.00557 2.13300 A25 2.17240 -0.00069 0.00000 -0.00322 -0.00371 2.16869 A26 1.96996 0.00201 0.00000 0.00406 0.00362 1.97358 A27 2.15283 0.00003 0.00000 -0.00558 -0.00630 2.14653 A28 2.13473 -0.00001 0.00000 -0.00845 -0.00918 2.12555 A29 1.95244 -0.00001 0.00000 -0.00537 -0.00614 1.94630 D1 1.90575 -0.00003 0.00000 -0.17123 -0.17550 1.73025 D2 1.40669 0.00001 0.00000 -0.14121 -0.13694 1.26975 D3 0.91502 0.00098 0.00000 0.17120 0.17089 1.08591 D4 3.09354 0.00127 0.00000 0.14967 0.15002 -3.03962 D5 -0.01357 0.00148 0.00000 -0.01435 -0.01440 -0.02797 D6 -3.04885 -0.00035 0.00000 0.01886 0.01895 -3.02990 D7 3.13470 0.00094 0.00000 -0.01066 -0.01072 3.12398 D8 0.09942 -0.00088 0.00000 0.02255 0.02263 0.12205 D9 0.01301 -0.00057 0.00000 0.00732 0.00733 0.02033 D10 -3.12944 -0.00049 0.00000 0.00594 0.00593 -3.12351 D11 -3.13558 -0.00001 0.00000 0.00349 0.00351 -3.13207 D12 0.00516 0.00007 0.00000 0.00210 0.00211 0.00727 D13 -0.00029 -0.00134 0.00000 0.01202 0.01206 0.01177 D14 -3.03592 -0.00295 0.00000 0.03321 0.03323 -3.00269 D15 3.03391 -0.00019 0.00000 -0.02113 -0.02112 3.01279 D16 -0.00172 -0.00180 0.00000 0.00005 0.00005 -0.00167 D17 1.97070 -0.00572 0.00000 -0.06421 -0.06437 1.90632 D18 0.08392 -0.00298 0.00000 0.02095 0.02097 0.10489 D19 -2.98036 -0.00017 0.00000 0.08761 0.08793 -2.89243 D20 -1.06068 -0.00715 0.00000 -0.03062 -0.03089 -1.09158 D21 -2.94746 -0.00440 0.00000 0.05455 0.05445 -2.89301 D22 0.27144 -0.00160 0.00000 0.12121 0.12141 0.39285 D23 0.01516 0.00038 0.00000 -0.00343 -0.00341 0.01175 D24 3.13830 -0.00015 0.00000 -0.00597 -0.00596 3.13234 D25 3.05241 0.00227 0.00000 -0.02450 -0.02450 3.02791 D26 -0.10764 0.00174 0.00000 -0.02704 -0.02705 -0.13469 D27 -0.40599 0.00090 0.00000 -0.10449 -0.10435 -0.51034 D28 3.07265 0.00089 0.00000 -0.02993 -0.03003 3.04262 D29 2.84475 -0.00088 0.00000 -0.08271 -0.08261 2.76214 D30 0.04020 -0.00089 0.00000 -0.00815 -0.00829 0.03191 D31 -0.01659 0.00054 0.00000 -0.00379 -0.00381 -0.02040 D32 3.12460 -0.00014 0.00000 -0.00317 -0.00318 3.12142 D33 -3.13888 0.00110 0.00000 -0.00119 -0.00119 -3.14007 D34 0.00231 0.00042 0.00000 -0.00056 -0.00056 0.00175 D35 0.00229 -0.00047 0.00000 0.00199 0.00197 0.00426 D36 -3.13848 -0.00054 0.00000 0.00332 0.00331 -3.13517 D37 -3.13892 0.00019 0.00000 0.00138 0.00137 -3.13755 D38 0.00349 0.00011 0.00000 0.00271 0.00271 0.00620 Item Value Threshold Converged? Maximum Force 0.012769 0.000450 NO RMS Force 0.002742 0.000300 NO Maximum Displacement 0.450128 0.001800 NO RMS Displacement 0.079470 0.001200 NO Predicted change in Energy= 1.130423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 3.861869 0.302285 0.036563 2 8 0 2.574953 -0.049057 0.545759 3 8 0 4.489182 1.609885 -0.018534 4 6 0 8.033870 1.576405 0.402622 5 6 0 6.786093 1.239571 1.081471 6 6 0 6.460460 -0.172858 1.263902 7 6 0 7.420381 -1.155608 0.763986 8 6 0 8.575528 -0.780157 0.166246 9 6 0 8.892572 0.620660 -0.023179 10 1 0 8.249599 2.636172 0.261791 11 1 0 7.174042 -2.206263 0.912017 12 1 0 9.298608 -1.514497 -0.189204 13 1 0 9.830784 0.868491 -0.514481 14 6 0 5.877453 2.216926 1.383935 15 1 0 5.999726 3.241578 1.053345 16 1 0 5.048040 2.087854 2.069894 17 6 0 5.241280 -0.574894 1.743787 18 1 0 4.645038 0.027751 2.421243 19 1 0 4.965121 -1.620429 1.794827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427892 0.000000 3 O 1.451335 2.595147 0.000000 4 C 4.377554 5.697578 3.569778 0.000000 5 C 3.243674 4.436355 2.573508 1.459877 0.000000 6 C 2.912867 3.953255 2.951060 2.505463 1.460916 7 C 3.913771 4.974963 4.105145 2.823269 2.497999 8 C 4.838085 6.056850 4.737580 2.429537 2.849388 9 C 5.041121 6.378442 4.513140 1.353559 2.457754 10 H 4.974930 6.284321 3.908015 1.090632 2.182709 11 H 4.246142 5.093064 4.757876 3.912463 3.471742 12 H 5.736705 6.920637 5.737723 3.391680 3.938558 13 H 6.020979 7.390067 5.415565 2.138018 3.457587 14 C 3.089310 4.091909 2.064635 2.454258 1.368333 15 H 3.774085 4.776504 2.468419 2.708133 2.151091 16 H 2.954605 3.606319 2.214117 3.457826 2.171956 17 C 2.363648 2.970030 2.905975 3.771654 2.473337 18 H 2.524959 2.794386 2.912036 4.237611 2.801359 19 H 2.829396 3.121263 3.734933 4.644912 3.464739 6 7 8 9 10 6 C 0.000000 7 C 1.461903 0.000000 8 C 2.459099 1.353742 0.000000 9 C 2.863811 2.437643 1.448685 0.000000 10 H 3.477915 3.913744 3.433171 2.134692 0.000000 11 H 2.183519 1.089253 2.134037 3.437940 5.002878 12 H 3.459276 2.136611 1.090158 2.179753 4.304865 13 H 3.950460 3.397277 2.181077 1.087676 2.495484 14 C 2.462798 3.760180 4.212468 3.690390 2.657452 15 H 3.451808 4.630035 4.857576 4.049280 2.460691 16 H 2.784847 4.225334 4.928746 4.616713 3.717508 17 C 1.370519 2.458804 3.694316 4.228883 4.642977 18 H 2.162277 3.442292 4.602877 4.936424 4.945700 19 H 2.147878 2.703145 4.048872 4.873653 5.590764 11 12 13 14 15 11 H 0.000000 12 H 2.490985 0.000000 13 H 4.306656 2.463259 0.000000 14 C 4.633406 5.301187 4.588147 0.000000 15 H 5.574760 5.920033 4.771438 1.083582 0.000000 16 H 4.929503 6.012303 5.571399 1.084032 1.808358 17 C 2.662475 4.591428 5.314761 2.885909 3.951887 18 H 3.696545 5.554159 6.018080 2.717966 3.746332 19 H 2.449874 4.767253 5.933152 3.965662 5.025864 16 17 18 19 16 H 0.000000 17 C 2.689594 0.000000 18 H 2.128352 1.085188 0.000000 19 H 3.719395 1.082595 1.792024 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.002865 -0.170128 -0.605030 2 8 0 -3.284498 -0.587134 -0.133439 3 8 0 -1.416797 1.157446 -0.583905 4 6 0 2.121357 1.212506 -0.113008 5 6 0 0.876162 0.802440 0.529313 6 6 0 0.593266 -0.626965 0.634405 7 6 0 1.590411 -1.552272 0.098989 8 6 0 2.740742 -1.110727 -0.461721 9 6 0 3.015515 0.307181 -0.574518 10 1 0 2.305088 2.284325 -0.196225 11 1 0 1.375703 -2.616319 0.189413 12 1 0 3.491397 -1.802898 -0.843638 13 1 0 3.951709 0.609098 -1.038659 14 6 0 -0.066981 1.734150 0.868033 15 1 0 0.026947 2.777808 0.592157 16 1 0 -0.900761 1.544111 1.534233 17 6 0 -0.618675 -1.090955 1.075127 18 1 0 -1.242586 -0.542917 1.773714 19 1 0 -0.862081 -2.145811 1.068520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0370866 0.6858690 0.5897360 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3490951243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_afterfreeze_TSopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999643 -0.025298 0.003345 -0.007976 Ang= -3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.353287836856E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000578098 -0.002571429 -0.000096691 2 8 0.000324353 -0.000115838 0.000165359 3 8 -0.000754172 0.002374623 0.000161171 4 6 -0.000689163 0.000061826 0.000607238 5 6 0.002394864 -0.002696487 -0.000452632 6 6 0.001061828 0.001074644 -0.001261674 7 6 -0.000462901 0.000144445 0.000315954 8 6 0.000451352 0.000487062 -0.000171889 9 6 0.000200054 -0.000756341 -0.000107195 10 1 0.000001440 -0.000020123 0.000017786 11 1 -0.000040035 0.000013151 -0.000039150 12 1 -0.000017651 0.000024042 -0.000016003 13 1 -0.000022389 -0.000014917 -0.000009901 14 6 -0.002312602 0.001547730 -0.000404038 15 1 0.000567913 0.000371493 0.000310492 16 1 0.000452577 -0.000137620 0.000333039 17 6 -0.001558095 0.000005305 0.001258473 18 1 -0.000065575 0.000040660 -0.000374781 19 1 -0.000109896 0.000167775 -0.000235560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696487 RMS 0.000895950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003130894 RMS 0.000902542 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01832 0.00403 0.00627 0.00819 0.01024 Eigenvalues --- 0.01265 0.01774 0.01838 0.02136 0.02253 Eigenvalues --- 0.02311 0.02580 0.02816 0.03020 0.03057 Eigenvalues --- 0.03397 0.05862 0.07284 0.08124 0.08540 Eigenvalues --- 0.09276 0.10365 0.10712 0.10939 0.11144 Eigenvalues --- 0.11212 0.13023 0.14713 0.14863 0.16336 Eigenvalues --- 0.17615 0.21171 0.25581 0.26220 0.26402 Eigenvalues --- 0.26564 0.27308 0.27430 0.27676 0.28015 Eigenvalues --- 0.34692 0.39646 0.40326 0.44080 0.45910 Eigenvalues --- 0.49770 0.63713 0.64941 0.69436 0.71436 Eigenvalues --- 0.88918 Eigenvectors required to have negative eigenvalues: R3 D27 D22 D19 D29 1 0.71356 0.30841 -0.30794 -0.24613 0.24042 R4 D3 A1 D1 D21 1 0.15262 -0.14120 0.11760 0.10718 -0.10300 RFO step: Lambda0=7.617118038D-06 Lambda=-4.53370288D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03349296 RMS(Int)= 0.00132617 Iteration 2 RMS(Cart)= 0.00229201 RMS(Int)= 0.00014481 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00014478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69832 -0.00020 0.00000 0.00089 0.00089 2.69921 R2 2.74263 0.00203 0.00000 0.00570 0.00570 2.74833 R3 3.90159 -0.00050 0.00000 -0.00437 -0.00448 3.89712 R4 4.18407 0.00053 0.00000 -0.01447 -0.01449 4.16959 R5 2.75877 -0.00075 0.00000 -0.00266 -0.00266 2.75611 R6 2.55786 0.00054 0.00000 0.00124 0.00124 2.55909 R7 2.06100 -0.00002 0.00000 0.00000 0.00000 2.06100 R8 2.76073 -0.00154 0.00000 -0.00333 -0.00334 2.75739 R9 2.58577 0.00191 0.00000 0.00469 0.00469 2.59047 R10 2.76260 -0.00038 0.00000 -0.00131 -0.00131 2.76129 R11 2.58991 0.00171 0.00000 0.00233 0.00233 2.59223 R12 2.55820 0.00049 0.00000 0.00094 0.00094 2.55914 R13 2.05839 -0.00001 0.00000 0.00001 0.00001 2.05840 R14 2.73762 -0.00025 0.00000 -0.00137 -0.00137 2.73625 R15 2.06010 -0.00002 0.00000 0.00002 0.00002 2.06012 R16 2.05541 -0.00002 0.00000 -0.00008 -0.00008 2.05533 R17 2.04767 0.00032 0.00000 0.00045 0.00045 2.04812 R18 2.04852 -0.00058 0.00000 -0.00072 -0.00050 2.04803 R19 2.05071 -0.00018 0.00000 -0.00039 -0.00039 2.05032 R20 2.04581 -0.00015 0.00000 0.00000 0.00000 2.04581 A1 2.24565 0.00034 0.00000 -0.00261 -0.00261 2.24304 A2 2.12910 -0.00252 0.00000 0.00092 0.00040 2.12950 A3 1.84189 -0.00125 0.00000 0.03782 0.03853 1.88042 A4 2.12421 -0.00043 0.00000 -0.00041 -0.00042 2.12379 A5 2.04127 0.00021 0.00000 0.00084 0.00084 2.04211 A6 2.11766 0.00022 0.00000 -0.00045 -0.00044 2.11721 A7 2.06196 0.00072 0.00000 0.00072 0.00070 2.06266 A8 2.10083 0.00239 0.00000 0.00237 0.00237 2.10320 A9 2.11174 -0.00313 0.00000 -0.00315 -0.00314 2.10860 A10 2.04977 0.00011 0.00000 0.00078 0.00077 2.05053 A11 2.12424 -0.00115 0.00000 -0.00170 -0.00169 2.12254 A12 2.10210 0.00103 0.00000 0.00086 0.00086 2.10296 A13 2.12333 -0.00025 0.00000 -0.00070 -0.00071 2.12262 A14 2.04143 0.00010 0.00000 0.00047 0.00048 2.04190 A15 2.11823 0.00015 0.00000 0.00025 0.00025 2.11849 A16 2.10907 -0.00005 0.00000 -0.00026 -0.00027 2.10881 A17 2.12131 0.00004 0.00000 -0.00029 -0.00028 2.12102 A18 2.05280 0.00001 0.00000 0.00055 0.00055 2.05335 A19 2.09762 -0.00010 0.00000 -0.00024 -0.00024 2.09739 A20 2.12755 0.00006 0.00000 -0.00033 -0.00033 2.12722 A21 2.05801 0.00004 0.00000 0.00057 0.00057 2.05858 A22 1.65725 -0.00267 0.00000 0.02164 0.02172 1.67897 A23 1.71799 0.00203 0.00000 -0.00261 -0.00263 1.71536 A24 2.13300 0.00123 0.00000 -0.00076 -0.00083 2.13217 A25 2.16869 -0.00075 0.00000 -0.00576 -0.00584 2.16285 A26 1.97358 -0.00046 0.00000 0.00439 0.00440 1.97798 A27 2.14653 0.00004 0.00000 0.00076 0.00076 2.14729 A28 2.12555 0.00012 0.00000 0.00061 0.00060 2.12615 A29 1.94630 0.00001 0.00000 0.00069 0.00068 1.94698 D1 1.73025 -0.00017 0.00000 0.07265 0.07197 1.80222 D2 1.26975 -0.00046 0.00000 0.03945 0.04013 1.30988 D3 1.08591 -0.00286 0.00000 -0.10824 -0.10821 0.97769 D4 -3.03962 -0.00182 0.00000 -0.10445 -0.10438 3.13918 D5 -0.02797 -0.00018 0.00000 -0.00848 -0.00847 -0.03644 D6 -3.02990 0.00028 0.00000 -0.00774 -0.00773 -3.03763 D7 3.12398 -0.00016 0.00000 -0.00620 -0.00620 3.11778 D8 0.12205 0.00029 0.00000 -0.00546 -0.00546 0.11659 D9 0.02033 0.00009 0.00000 0.00060 0.00059 0.02092 D10 -3.12351 0.00003 0.00000 0.00143 0.00142 -3.12209 D11 -3.13207 0.00008 0.00000 -0.00177 -0.00177 -3.13384 D12 0.00727 0.00002 0.00000 -0.00094 -0.00094 0.00633 D13 0.01177 0.00013 0.00000 0.01211 0.01211 0.02389 D14 -3.00269 0.00014 0.00000 0.01261 0.01261 -2.99008 D15 3.01279 0.00013 0.00000 0.01183 0.01183 3.02463 D16 -0.00167 0.00014 0.00000 0.01233 0.01233 0.01066 D17 1.90632 0.00105 0.00000 0.01195 0.01202 1.91834 D18 0.10489 0.00010 0.00000 0.00084 0.00083 0.10572 D19 -2.89243 -0.00002 0.00000 0.01980 0.01973 -2.87270 D20 -1.09158 0.00119 0.00000 0.01238 0.01245 -1.07913 D21 -2.89301 0.00024 0.00000 0.00127 0.00127 -2.89174 D22 0.39285 0.00012 0.00000 0.02023 0.02017 0.41301 D23 0.01175 0.00000 0.00000 -0.00862 -0.00862 0.00313 D24 3.13234 0.00005 0.00000 -0.00760 -0.00760 3.12474 D25 3.02791 -0.00017 0.00000 -0.00931 -0.00931 3.01860 D26 -0.13469 -0.00012 0.00000 -0.00829 -0.00829 -0.14297 D27 -0.51034 0.00025 0.00000 0.00291 0.00291 -0.50743 D28 3.04262 -0.00027 0.00000 -0.00349 -0.00349 3.03913 D29 2.76214 0.00033 0.00000 0.00344 0.00344 2.76558 D30 0.03191 -0.00019 0.00000 -0.00296 -0.00297 0.02895 D31 -0.02040 -0.00008 0.00000 0.00084 0.00084 -0.01956 D32 3.12142 0.00001 0.00000 0.00093 0.00093 3.12235 D33 -3.14007 -0.00013 0.00000 -0.00023 -0.00023 -3.14030 D34 0.00175 -0.00003 0.00000 -0.00014 -0.00014 0.00161 D35 0.00426 0.00003 0.00000 0.00340 0.00340 0.00766 D36 -3.13517 0.00009 0.00000 0.00261 0.00260 -3.13257 D37 -3.13755 -0.00006 0.00000 0.00332 0.00331 -3.13424 D38 0.00620 0.00000 0.00000 0.00252 0.00252 0.00872 Item Value Threshold Converged? Maximum Force 0.003131 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.183404 0.001800 NO RMS Displacement 0.032946 0.001200 NO Predicted change in Energy=-2.303141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 3.896450 0.300128 0.019723 2 8 0 2.628781 -0.146110 0.503564 3 8 0 4.448262 1.645667 0.032732 4 6 0 8.032650 1.574558 0.394754 5 6 0 6.789343 1.243683 1.081665 6 6 0 6.456500 -0.165289 1.263686 7 6 0 7.412548 -1.153465 0.769101 8 6 0 8.567830 -0.784059 0.166748 9 6 0 8.887288 0.614290 -0.031129 10 1 0 8.251300 2.633052 0.248934 11 1 0 7.163703 -2.202598 0.923620 12 1 0 9.288282 -1.522375 -0.185817 13 1 0 9.823734 0.857902 -0.527784 14 6 0 5.884692 2.224995 1.394345 15 1 0 6.008205 3.249966 1.064425 16 1 0 5.072661 2.096291 2.100458 17 6 0 5.231464 -0.559148 1.738929 18 1 0 4.634299 0.048790 2.410490 19 1 0 4.946607 -1.602461 1.787547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428361 0.000000 3 O 1.454353 2.596663 0.000000 4 C 4.344303 5.672243 3.603325 0.000000 5 C 3.222864 4.424478 2.596635 1.458471 0.000000 6 C 2.884079 3.902511 2.971166 2.503270 1.459150 7 C 3.877814 4.895886 4.142990 2.822547 2.496477 8 C 4.797798 5.982703 4.784597 2.429296 2.848127 9 C 5.000974 6.327165 4.557715 1.354214 2.456790 10 H 4.945685 6.277046 3.935070 1.090633 2.181996 11 H 4.213741 4.997110 4.793375 3.911736 3.470155 12 H 5.695228 6.835079 5.788786 3.391853 3.937294 13 H 5.978593 7.337511 5.461726 2.138377 3.456397 14 C 3.089953 4.125117 2.062267 2.456822 1.370816 15 H 3.775243 4.823733 2.464059 2.711794 2.153055 16 H 2.989838 3.681165 2.206451 3.455889 2.170686 17 C 2.340146 2.910444 2.895811 3.769105 2.471677 18 H 2.514629 2.774249 2.870255 4.235558 2.799600 19 H 2.801405 3.023555 3.725327 4.642950 3.463305 6 7 8 9 10 6 C 0.000000 7 C 1.461209 0.000000 8 C 2.458427 1.354241 0.000000 9 C 2.862344 2.437249 1.447960 0.000000 10 H 3.475880 3.913028 3.432724 2.135021 0.000000 11 H 2.183211 1.089257 2.134639 3.437608 5.002158 12 H 3.458573 2.136900 1.090167 2.179464 4.304871 13 H 3.948993 3.397253 2.180758 1.087633 2.495395 14 C 2.461198 3.760221 4.214336 3.693498 2.660698 15 H 3.450310 4.631371 4.861158 4.054151 2.465175 16 H 2.780277 4.220011 4.924617 4.614257 3.717526 17 C 1.371749 2.459859 3.695089 4.227897 4.640005 18 H 2.163656 3.443579 4.604420 4.936517 4.943019 19 H 2.149342 2.705494 4.050930 4.873452 5.588193 11 12 13 14 15 11 H 0.000000 12 H 2.491464 0.000000 13 H 4.306855 2.463609 0.000000 14 C 4.632605 5.303218 4.591250 0.000000 15 H 5.575433 5.924293 4.776543 1.083821 0.000000 16 H 4.923195 6.007766 5.569018 1.083769 1.810959 17 C 2.664434 4.592410 5.313659 2.880434 3.945584 18 H 3.698299 5.555981 6.018169 2.707749 3.734573 19 H 2.453987 4.769772 5.933002 3.960307 5.019556 16 17 18 19 16 H 0.000000 17 C 2.684637 0.000000 18 H 2.116729 1.084983 0.000000 19 H 3.714104 1.082594 1.792267 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.975888 -0.164840 -0.612280 2 8 0 -3.236914 -0.660537 -0.160271 3 8 0 -1.459347 1.192985 -0.544164 4 6 0 2.121383 1.200280 -0.141329 5 6 0 0.879433 0.813088 0.518051 6 6 0 0.581227 -0.609593 0.645206 7 6 0 1.568087 -1.554461 0.127070 8 6 0 2.720097 -1.134089 -0.447498 9 6 0 3.005377 0.278213 -0.591043 10 1 0 2.314127 2.268601 -0.246307 11 1 0 1.344820 -2.614517 0.240710 12 1 0 3.463378 -1.840506 -0.817597 13 1 0 3.940713 0.563496 -1.067179 14 6 0 -0.053828 1.759008 0.854792 15 1 0 0.046756 2.798089 0.563482 16 1 0 -0.870134 1.584097 1.545881 17 6 0 -0.638446 -1.051563 1.091027 18 1 0 -1.258692 -0.483821 1.776703 19 1 0 -0.896671 -2.102882 1.098613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119529 0.6945653 0.5943013 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6070238345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_afterfreeze_TSopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005809 0.000328 0.000599 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371197619057E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000240637 -0.001540171 0.000903555 2 8 -0.000737788 0.000014196 -0.000405533 3 8 0.001229510 0.001536441 0.000199376 4 6 -0.000394065 0.000106500 0.000422866 5 6 0.000902625 -0.001587313 -0.000690906 6 6 0.001907834 0.000742394 -0.000646005 7 6 -0.000468694 0.000158654 0.000295052 8 6 0.000337538 0.000407846 -0.000135060 9 6 0.000122803 -0.000524042 -0.000042808 10 1 -0.000005631 0.000005702 -0.000008386 11 1 -0.000020267 0.000001749 -0.000035620 12 1 -0.000002703 -0.000002457 -0.000020062 13 1 -0.000006171 -0.000003100 -0.000010337 14 6 -0.001623509 0.000759819 -0.000360222 15 1 0.000262500 0.000143109 0.000132631 16 1 -0.000205025 -0.000052291 0.000210663 17 6 -0.001214207 -0.000044526 -0.000423902 18 1 0.000068820 0.000029905 0.000371576 19 1 0.000087067 -0.000152414 0.000243121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907834 RMS 0.000635028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001778584 RMS 0.000402399 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02223 0.00355 0.00496 0.00820 0.01024 Eigenvalues --- 0.01263 0.01809 0.01986 0.02253 0.02311 Eigenvalues --- 0.02333 0.02615 0.02852 0.02969 0.03056 Eigenvalues --- 0.03516 0.05927 0.07413 0.08129 0.08569 Eigenvalues --- 0.09287 0.10365 0.10714 0.10939 0.11144 Eigenvalues --- 0.11212 0.13031 0.14714 0.14863 0.16344 Eigenvalues --- 0.17661 0.21199 0.25629 0.26220 0.26402 Eigenvalues --- 0.26566 0.27310 0.27431 0.27675 0.28015 Eigenvalues --- 0.34642 0.39646 0.40322 0.44068 0.45903 Eigenvalues --- 0.49772 0.63729 0.64941 0.69437 0.71437 Eigenvalues --- 0.88975 Eigenvectors required to have negative eigenvalues: R3 D22 D27 D19 D29 1 -0.71926 0.32310 -0.30522 0.26466 -0.24073 R4 A1 D14 D21 R2 1 -0.18655 -0.11471 0.11233 0.10450 0.10351 RFO step: Lambda0=7.455856570D-05 Lambda=-1.09535561D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01414901 RMS(Int)= 0.00011804 Iteration 2 RMS(Cart)= 0.00020171 RMS(Int)= 0.00001486 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69921 0.00051 0.00000 -0.00169 -0.00169 2.69752 R2 2.74833 0.00178 0.00000 -0.00218 -0.00218 2.74615 R3 3.89712 -0.00048 0.00000 0.04280 0.04281 3.93993 R4 4.16959 -0.00027 0.00000 -0.00158 -0.00160 4.16799 R5 2.75611 -0.00027 0.00000 0.00099 0.00099 2.75710 R6 2.55909 0.00027 0.00000 -0.00032 -0.00032 2.55878 R7 2.06100 0.00001 0.00000 0.00003 0.00003 2.06102 R8 2.75739 -0.00086 0.00000 0.00116 0.00116 2.75855 R9 2.59047 0.00164 0.00000 -0.00132 -0.00132 2.58914 R10 2.76129 -0.00034 0.00000 0.00019 0.00019 2.76147 R11 2.59223 0.00106 0.00000 -0.00067 -0.00067 2.59156 R12 2.55914 0.00021 0.00000 -0.00021 -0.00021 2.55894 R13 2.05840 0.00000 0.00000 0.00001 0.00001 2.05840 R14 2.73625 -0.00044 0.00000 0.00035 0.00036 2.73660 R15 2.06012 0.00001 0.00000 -0.00004 -0.00004 2.06008 R16 2.05533 0.00000 0.00000 0.00009 0.00009 2.05542 R17 2.04812 0.00012 0.00000 0.00000 0.00000 2.04812 R18 2.04803 0.00055 0.00000 0.00010 0.00012 2.04815 R19 2.05032 0.00021 0.00000 -0.00001 -0.00001 2.05031 R20 2.04581 0.00013 0.00000 -0.00010 -0.00010 2.04570 A1 2.24304 -0.00017 0.00000 0.00664 0.00664 2.24968 A2 2.12950 0.00062 0.00000 -0.00011 -0.00018 2.12931 A3 1.88042 0.00010 0.00000 -0.00099 -0.00090 1.87952 A4 2.12379 0.00010 0.00000 0.00038 0.00037 2.12416 A5 2.04211 -0.00005 0.00000 -0.00030 -0.00030 2.04181 A6 2.11721 -0.00005 0.00000 -0.00005 -0.00005 2.11717 A7 2.06266 -0.00010 0.00000 -0.00086 -0.00088 2.06178 A8 2.10320 -0.00039 0.00000 -0.00080 -0.00081 2.10239 A9 2.10860 0.00050 0.00000 0.00276 0.00275 2.11135 A10 2.05053 0.00027 0.00000 0.00051 0.00049 2.05103 A11 2.12254 -0.00027 0.00000 0.00050 0.00050 2.12305 A12 2.10296 0.00000 0.00000 -0.00026 -0.00026 2.10270 A13 2.12262 -0.00002 0.00000 0.00001 0.00001 2.12263 A14 2.04190 0.00001 0.00000 0.00001 0.00001 2.04192 A15 2.11849 0.00001 0.00000 -0.00002 -0.00002 2.11847 A16 2.10881 -0.00015 0.00000 -0.00009 -0.00009 2.10872 A17 2.12102 0.00008 0.00000 0.00020 0.00020 2.12123 A18 2.05335 0.00007 0.00000 -0.00011 -0.00011 2.05324 A19 2.09739 -0.00010 0.00000 0.00030 0.00029 2.09768 A20 2.12722 0.00005 0.00000 -0.00001 -0.00001 2.12721 A21 2.05858 0.00004 0.00000 -0.00029 -0.00029 2.05829 A22 1.67897 0.00011 0.00000 -0.00454 -0.00455 1.67442 A23 1.71536 0.00026 0.00000 0.01895 0.01895 1.73431 A24 2.13217 -0.00061 0.00000 -0.00156 -0.00157 2.13060 A25 2.16285 0.00033 0.00000 0.00204 0.00201 2.16487 A26 1.97798 0.00024 0.00000 0.00055 0.00056 1.97854 A27 2.14729 -0.00013 0.00000 -0.00051 -0.00051 2.14678 A28 2.12615 -0.00004 0.00000 0.00061 0.00061 2.12676 A29 1.94698 0.00001 0.00000 0.00180 0.00180 1.94877 D1 1.80222 0.00070 0.00000 0.03446 0.03444 1.83667 D2 1.30988 0.00070 0.00000 0.03667 0.03668 1.34657 D3 0.97769 0.00120 0.00000 0.00541 0.00542 0.98311 D4 3.13918 0.00065 0.00000 0.00699 0.00701 -3.13699 D5 -0.03644 0.00003 0.00000 0.00890 0.00890 -0.02755 D6 -3.03763 -0.00006 0.00000 -0.00008 -0.00007 -3.03771 D7 3.11778 0.00003 0.00000 0.00705 0.00704 3.12482 D8 0.11659 -0.00006 0.00000 -0.00194 -0.00193 0.11466 D9 0.02092 -0.00002 0.00000 -0.00090 -0.00090 0.02002 D10 -3.12209 -0.00002 0.00000 -0.00155 -0.00156 -3.12364 D11 -3.13384 -0.00001 0.00000 0.00103 0.00103 -3.13281 D12 0.00633 -0.00001 0.00000 0.00038 0.00038 0.00671 D13 0.02389 -0.00003 0.00000 -0.01226 -0.01226 0.01163 D14 -2.99008 -0.00004 0.00000 -0.01891 -0.01891 -3.00898 D15 3.02463 -0.00002 0.00000 -0.00354 -0.00354 3.02109 D16 0.01066 -0.00003 0.00000 -0.01019 -0.01019 0.00047 D17 1.91834 0.00016 0.00000 0.01310 0.01308 1.93142 D18 0.10572 -0.00007 0.00000 -0.00638 -0.00638 0.09935 D19 -2.87270 0.00022 0.00000 -0.01458 -0.01456 -2.88727 D20 -1.07913 0.00012 0.00000 0.00418 0.00416 -1.07497 D21 -2.89174 -0.00011 0.00000 -0.01530 -0.01530 -2.90704 D22 0.41301 0.00017 0.00000 -0.02350 -0.02349 0.38953 D23 0.00313 0.00002 0.00000 0.00837 0.00837 0.01150 D24 3.12474 0.00003 0.00000 0.00850 0.00850 3.13324 D25 3.01860 0.00000 0.00000 0.01500 0.01500 3.03360 D26 -0.14297 0.00002 0.00000 0.01513 0.01513 -0.12785 D27 -0.50743 -0.00025 0.00000 0.01669 0.01669 -0.49074 D28 3.03913 0.00025 0.00000 0.01039 0.01039 3.04952 D29 2.76558 -0.00028 0.00000 0.00978 0.00979 2.77536 D30 0.02895 0.00022 0.00000 0.00349 0.00349 0.03244 D31 -0.01956 0.00000 0.00000 -0.00045 -0.00045 -0.02001 D32 3.12235 0.00001 0.00000 -0.00010 -0.00010 3.12225 D33 -3.14030 -0.00002 0.00000 -0.00058 -0.00058 -3.14088 D34 0.00161 0.00000 0.00000 -0.00023 -0.00023 0.00138 D35 0.00766 0.00000 0.00000 -0.00349 -0.00350 0.00416 D36 -3.13257 0.00000 0.00000 -0.00287 -0.00287 -3.13544 D37 -3.13424 -0.00001 0.00000 -0.00383 -0.00383 -3.13807 D38 0.00872 -0.00001 0.00000 -0.00321 -0.00321 0.00551 Item Value Threshold Converged? Maximum Force 0.001779 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.052653 0.001800 NO RMS Displacement 0.014110 0.001200 NO Predicted change in Energy=-1.762198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 3.880808 0.289556 0.025083 2 8 0 2.600918 -0.152248 0.477135 3 8 0 4.434551 1.633116 0.024562 4 6 0 8.038165 1.575633 0.399484 5 6 0 6.790556 1.245722 1.080140 6 6 0 6.458270 -0.163890 1.263149 7 6 0 7.410711 -1.152548 0.762319 8 6 0 8.567039 -0.783692 0.161884 9 6 0 8.891105 0.614877 -0.028165 10 1 0 8.260135 2.634107 0.258516 11 1 0 7.158124 -2.201704 0.910504 12 1 0 9.284908 -1.522272 -0.195305 13 1 0 9.829646 0.857954 -0.521217 14 6 0 5.889487 2.229022 1.393850 15 1 0 6.023265 3.255742 1.073517 16 1 0 5.065719 2.098632 2.086021 17 6 0 5.239278 -0.558048 1.752460 18 1 0 4.644413 0.055482 2.420961 19 1 0 4.957501 -1.601625 1.811094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427466 0.000000 3 O 1.453199 2.598953 0.000000 4 C 4.367813 5.705721 3.623521 0.000000 5 C 3.239450 4.457690 2.610571 1.458993 0.000000 6 C 2.895123 3.936638 2.976369 2.503582 1.459764 7 C 3.883735 4.920979 4.142673 2.822821 2.497459 8 C 4.809506 6.007720 4.789289 2.429522 2.849142 9 C 5.021131 6.356907 4.571703 1.354047 2.457359 10 H 4.972919 6.311759 3.961289 1.090647 2.182278 11 H 4.210837 5.015595 4.786292 3.912018 3.471113 12 H 5.703998 6.856009 5.790577 3.391925 3.938317 13 H 6.000850 7.366934 5.477756 2.138261 3.456990 14 C 3.109638 4.162391 2.084921 2.456114 1.370116 15 H 3.806258 4.866470 2.501447 2.708673 2.151502 16 H 2.987346 3.705431 2.205604 3.457364 2.171247 17 C 2.355356 2.958389 2.904207 3.770531 2.472259 18 H 2.525494 2.827983 2.876752 4.232585 2.796498 19 H 2.815257 3.071420 3.732121 4.645224 3.464358 6 7 8 9 10 6 C 0.000000 7 C 1.461307 0.000000 8 C 2.458424 1.354131 0.000000 9 C 2.862282 2.437257 1.448148 0.000000 10 H 3.476318 3.913322 3.432911 2.134853 0.000000 11 H 2.183309 1.089260 2.134533 3.437652 5.002457 12 H 3.458637 2.136903 1.090146 2.179546 4.304834 13 H 3.948962 3.397179 2.180781 1.087679 2.495209 14 C 2.463052 3.761379 4.214674 3.692872 2.659520 15 H 3.452401 4.631941 4.859927 4.051220 2.460537 16 H 2.781244 4.221533 4.926392 4.615722 3.718978 17 C 1.371396 2.459458 3.695246 4.228738 4.641906 18 H 2.163037 3.444247 4.603763 4.934120 4.939526 19 H 2.149334 2.705521 4.051873 4.875347 5.591003 11 12 13 14 15 11 H 0.000000 12 H 2.491516 0.000000 13 H 4.306781 2.463419 0.000000 14 C 4.634047 5.303443 4.590443 0.000000 15 H 5.576576 5.922638 4.772956 1.083819 0.000000 16 H 4.924721 6.009737 5.570635 1.083834 1.811343 17 C 2.663168 4.592455 5.314711 2.884291 3.952290 18 H 3.700690 5.555929 6.015564 2.707295 3.736108 19 H 2.452325 4.770575 5.935234 3.964411 5.027315 16 17 18 19 16 H 0.000000 17 C 2.683157 0.000000 18 H 2.112852 1.084978 0.000000 19 H 3.712034 1.082539 1.793312 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.988970 -0.168982 -0.599610 2 8 0 -3.262554 -0.652828 -0.173543 3 8 0 -1.465276 1.185768 -0.552893 4 6 0 2.135366 1.195679 -0.146454 5 6 0 0.889595 0.817146 0.511900 6 6 0 0.587194 -0.604494 0.647565 7 6 0 1.565673 -1.555710 0.124891 8 6 0 2.718632 -1.142795 -0.452914 9 6 0 3.013122 0.267852 -0.596037 10 1 0 2.334933 2.262692 -0.252125 11 1 0 1.335227 -2.614311 0.237783 12 1 0 3.455804 -1.853798 -0.826372 13 1 0 3.950230 0.546911 -1.072482 14 6 0 -0.035797 1.770035 0.847863 15 1 0 0.077854 2.809034 0.561108 16 1 0 -0.862386 1.599823 1.527918 17 6 0 -0.626892 -1.040566 1.112928 18 1 0 -1.240992 -0.461632 1.794759 19 1 0 -0.885873 -2.091412 1.136221 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0093597 0.6887000 0.5903171 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1290259899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_afterfreeze_TSopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002743 -0.001116 0.001227 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372817560043E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001877 0.000585826 -0.000370463 2 8 0.000298552 -0.000026439 0.000166765 3 8 -0.000444408 -0.000586776 -0.000289485 4 6 0.000164783 -0.000030455 -0.000148343 5 6 -0.000443358 0.000568654 -0.000022819 6 6 -0.000578609 -0.000254460 0.000247153 7 6 0.000154153 -0.000051778 -0.000106012 8 6 -0.000105866 -0.000144437 0.000060425 9 6 -0.000044367 0.000187098 0.000010067 10 1 -0.000000032 0.000001388 0.000003925 11 1 -0.000004961 -0.000002456 -0.000007974 12 1 0.000000803 0.000000602 -0.000000416 13 1 0.000005732 -0.000000583 0.000004275 14 6 0.000846817 -0.000193925 0.000492330 15 1 -0.000140593 -0.000065602 -0.000031591 16 1 -0.000016345 0.000010573 -0.000086750 17 6 0.000382074 -0.000044522 0.000257546 18 1 -0.000060184 0.000025237 -0.000155191 19 1 -0.000012316 0.000022055 -0.000023442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846817 RMS 0.000252683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630305 RMS 0.000154689 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03338 0.00408 0.00756 0.00824 0.01027 Eigenvalues --- 0.01268 0.01809 0.01993 0.02253 0.02312 Eigenvalues --- 0.02459 0.02620 0.02864 0.03054 0.03100 Eigenvalues --- 0.03610 0.05930 0.07463 0.08179 0.08603 Eigenvalues --- 0.09314 0.10365 0.10715 0.10939 0.11144 Eigenvalues --- 0.11212 0.13046 0.14714 0.14866 0.16353 Eigenvalues --- 0.17705 0.21224 0.25656 0.26220 0.26403 Eigenvalues --- 0.26568 0.27314 0.27433 0.27676 0.28015 Eigenvalues --- 0.34728 0.39650 0.40326 0.44089 0.45928 Eigenvalues --- 0.49771 0.63728 0.64942 0.69451 0.71438 Eigenvalues --- 0.88963 Eigenvectors required to have negative eigenvalues: R3 D22 D27 D19 D29 1 0.71054 -0.32285 0.30742 -0.25377 0.24432 R4 A1 D14 R2 D21 1 0.15472 0.12537 -0.11928 -0.11274 -0.10780 RFO step: Lambda0=1.582903144D-05 Lambda=-1.38492297D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493624 RMS(Int)= 0.00001240 Iteration 2 RMS(Cart)= 0.00001784 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69752 -0.00021 0.00000 0.00067 0.00067 2.69819 R2 2.74615 -0.00063 0.00000 0.00129 0.00129 2.74744 R3 3.93993 0.00028 0.00000 -0.01583 -0.01583 3.92410 R4 4.16799 0.00021 0.00000 0.00380 0.00379 4.17178 R5 2.75710 0.00011 0.00000 -0.00056 -0.00056 2.75654 R6 2.55878 -0.00009 0.00000 0.00023 0.00023 2.55901 R7 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R8 2.75855 0.00036 0.00000 -0.00071 -0.00071 2.75785 R9 2.58914 -0.00058 0.00000 0.00081 0.00081 2.58995 R10 2.76147 0.00012 0.00000 -0.00033 -0.00033 2.76114 R11 2.59156 -0.00025 0.00000 0.00076 0.00076 2.59232 R12 2.55894 -0.00006 0.00000 0.00022 0.00022 2.55915 R13 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R14 2.73660 0.00016 0.00000 -0.00027 -0.00027 2.73634 R15 2.06008 0.00000 0.00000 0.00003 0.00003 2.06010 R16 2.05542 0.00000 0.00000 -0.00003 -0.00003 2.05539 R17 2.04812 -0.00007 0.00000 -0.00003 -0.00003 2.04809 R18 2.04815 -0.00017 0.00000 0.00013 0.00013 2.04828 R19 2.05031 -0.00005 0.00000 0.00013 0.00013 2.05044 R20 2.04570 -0.00002 0.00000 0.00009 0.00009 2.04579 A1 2.24968 0.00014 0.00000 -0.00238 -0.00238 2.24730 A2 2.12931 -0.00019 0.00000 -0.00054 -0.00055 2.12877 A3 1.87952 0.00000 0.00000 -0.00226 -0.00225 1.87728 A4 2.12416 -0.00004 0.00000 -0.00027 -0.00028 2.12389 A5 2.04181 0.00002 0.00000 0.00021 0.00021 2.04201 A6 2.11717 0.00002 0.00000 0.00006 0.00006 2.11723 A7 2.06178 0.00005 0.00000 0.00047 0.00047 2.06224 A8 2.10239 0.00013 0.00000 0.00064 0.00064 2.10303 A9 2.11135 -0.00018 0.00000 -0.00126 -0.00126 2.11009 A10 2.05103 -0.00012 0.00000 -0.00008 -0.00008 2.05095 A11 2.12305 0.00012 0.00000 -0.00047 -0.00047 2.12258 A12 2.10270 0.00000 0.00000 0.00029 0.00029 2.10298 A13 2.12263 0.00001 0.00000 -0.00012 -0.00013 2.12250 A14 2.04192 -0.00001 0.00000 0.00013 0.00013 2.04205 A15 2.11847 -0.00001 0.00000 0.00000 0.00000 2.11847 A16 2.10872 0.00006 0.00000 0.00006 0.00006 2.10878 A17 2.12123 -0.00003 0.00000 -0.00013 -0.00013 2.12110 A18 2.05324 -0.00003 0.00000 0.00007 0.00007 2.05331 A19 2.09768 0.00003 0.00000 -0.00010 -0.00010 2.09758 A20 2.12721 -0.00002 0.00000 -0.00004 -0.00004 2.12717 A21 2.05829 -0.00002 0.00000 0.00014 0.00014 2.05844 A22 1.67442 -0.00008 0.00000 -0.00115 -0.00115 1.67327 A23 1.73431 -0.00018 0.00000 -0.00610 -0.00610 1.72821 A24 2.13060 0.00025 0.00000 0.00053 0.00052 2.13112 A25 2.16487 -0.00012 0.00000 -0.00056 -0.00056 2.16430 A26 1.97854 -0.00011 0.00000 -0.00023 -0.00023 1.97831 A27 2.14678 0.00004 0.00000 -0.00004 -0.00004 2.14674 A28 2.12676 0.00001 0.00000 -0.00040 -0.00041 2.12635 A29 1.94877 0.00000 0.00000 -0.00076 -0.00076 1.94801 D1 1.83667 -0.00028 0.00000 -0.01365 -0.01366 1.82301 D2 1.34657 -0.00028 0.00000 -0.01262 -0.01261 1.33396 D3 0.98311 -0.00042 0.00000 0.00388 0.00387 0.98698 D4 -3.13699 -0.00022 0.00000 0.00268 0.00269 -3.13431 D5 -0.02755 0.00003 0.00000 -0.00286 -0.00286 -0.03041 D6 -3.03771 0.00000 0.00000 -0.00144 -0.00144 -3.03915 D7 3.12482 0.00002 0.00000 -0.00237 -0.00237 3.12245 D8 0.11466 -0.00001 0.00000 -0.00096 -0.00095 0.11371 D9 0.02002 -0.00001 0.00000 0.00046 0.00046 0.02049 D10 -3.12364 -0.00001 0.00000 0.00054 0.00054 -3.12311 D11 -3.13281 0.00000 0.00000 -0.00004 -0.00004 -3.13285 D12 0.00671 0.00000 0.00000 0.00003 0.00003 0.00674 D13 0.01163 -0.00003 0.00000 0.00368 0.00368 0.01532 D14 -3.00898 -0.00007 0.00000 0.00606 0.00606 -3.00293 D15 3.02109 0.00003 0.00000 0.00241 0.00241 3.02350 D16 0.00047 -0.00002 0.00000 0.00478 0.00478 0.00526 D17 1.93142 -0.00016 0.00000 -0.00573 -0.00574 1.92569 D18 0.09935 0.00003 0.00000 0.00229 0.00229 0.10164 D19 -2.88727 -0.00020 0.00000 0.00457 0.00457 -2.88270 D20 -1.07497 -0.00021 0.00000 -0.00441 -0.00441 -1.07938 D21 -2.90704 -0.00002 0.00000 0.00361 0.00361 -2.90343 D22 0.38953 -0.00024 0.00000 0.00589 0.00589 0.39542 D23 0.01150 0.00001 0.00000 -0.00233 -0.00233 0.00917 D24 3.13324 0.00000 0.00000 -0.00206 -0.00206 3.13119 D25 3.03360 0.00006 0.00000 -0.00473 -0.00473 3.02887 D26 -0.12785 0.00005 0.00000 -0.00446 -0.00446 -0.13230 D27 -0.49074 0.00016 0.00000 -0.00582 -0.00582 -0.49656 D28 3.04952 -0.00001 0.00000 -0.00188 -0.00188 3.04764 D29 2.77536 0.00012 0.00000 -0.00335 -0.00335 2.77202 D30 0.03244 -0.00004 0.00000 0.00059 0.00059 0.03303 D31 -0.02001 0.00001 0.00000 -0.00005 -0.00005 -0.02006 D32 3.12225 0.00000 0.00000 0.00010 0.00010 3.12235 D33 -3.14088 0.00002 0.00000 -0.00034 -0.00034 -3.14122 D34 0.00138 0.00001 0.00000 -0.00019 -0.00019 0.00119 D35 0.00416 -0.00001 0.00000 0.00105 0.00105 0.00521 D36 -3.13544 -0.00001 0.00000 0.00097 0.00097 -3.13446 D37 -3.13807 0.00000 0.00000 0.00090 0.00090 -3.13717 D38 0.00551 0.00000 0.00000 0.00082 0.00082 0.00634 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.016986 0.001800 NO RMS Displacement 0.004941 0.001200 NO Predicted change in Energy= 9.937417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 3.887527 0.292505 0.023353 2 8 0 2.609907 -0.146991 0.485094 3 8 0 4.443114 1.636045 0.024794 4 6 0 8.035602 1.575345 0.397303 5 6 0 6.789630 1.244783 1.080002 6 6 0 6.457640 -0.164482 1.263230 7 6 0 7.411238 -1.152881 0.764603 8 6 0 8.567230 -0.783649 0.163496 9 6 0 8.889452 0.614809 -0.029412 10 1 0 8.256068 2.633853 0.254293 11 1 0 7.159927 -2.202075 0.914631 12 1 0 9.286011 -1.522093 -0.192177 13 1 0 9.827257 0.858220 -0.523669 14 6 0 5.887275 2.227137 1.394848 15 1 0 6.017388 3.253628 1.072339 16 1 0 5.067379 2.096427 2.091648 17 6 0 5.236436 -0.558408 1.748325 18 1 0 4.641138 0.053685 2.417867 19 1 0 4.954381 -1.602042 1.805424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427822 0.000000 3 O 1.453884 2.598412 0.000000 4 C 4.357985 5.693181 3.612259 0.000000 5 C 3.231956 4.445338 2.602438 1.458696 0.000000 6 C 2.889915 3.925665 2.972193 2.503356 1.459389 7 C 3.880094 4.913524 4.139467 2.822757 2.496931 8 C 4.803891 5.999872 4.783564 2.429433 2.848575 9 C 5.012576 6.346475 4.562432 1.354170 2.457014 10 H 4.961793 6.298055 3.948025 1.090640 2.182144 11 H 4.210214 5.011043 4.785817 3.911948 3.470633 12 H 5.699372 6.849815 5.785720 3.391922 3.937761 13 H 5.991633 7.356507 5.467616 2.138337 3.456641 14 C 3.102063 4.147925 2.076545 2.456671 1.370544 15 H 3.795382 4.849741 2.488426 2.710257 2.152179 16 H 2.987312 3.695012 2.207611 3.457265 2.171376 17 C 2.349284 2.943412 2.900955 3.770078 2.471955 18 H 2.521639 2.811010 2.875739 4.233263 2.797252 19 H 2.811275 3.058922 3.730583 4.644622 3.463927 6 7 8 9 10 6 C 0.000000 7 C 1.461134 0.000000 8 C 2.458283 1.354245 0.000000 9 C 2.862155 2.437275 1.448007 0.000000 10 H 3.476058 3.913248 3.432839 2.134995 0.000000 11 H 2.183235 1.089253 2.134629 3.437632 5.002377 12 H 3.458468 2.136942 1.090160 2.179473 4.304882 13 H 3.948829 3.397253 2.180733 1.087666 2.495342 14 C 2.462210 3.760877 4.214643 3.693397 2.660349 15 H 3.451628 4.631937 4.860791 4.052897 2.462723 16 H 2.780434 4.220513 4.925603 4.615445 3.719198 17 C 1.371799 2.459852 3.695484 4.228630 4.641211 18 H 2.163438 3.444203 4.604076 4.934796 4.940247 19 H 2.149498 2.705772 4.051960 4.875022 5.590166 11 12 13 14 15 11 H 0.000000 12 H 2.491513 0.000000 13 H 4.306828 2.463479 0.000000 14 C 4.633375 5.303468 4.591089 0.000000 15 H 5.576285 5.923715 4.774968 1.083800 0.000000 16 H 4.923540 6.008860 5.570411 1.083903 1.811248 17 C 2.663926 4.592743 5.314549 2.882325 3.949488 18 H 3.700333 5.556100 6.016290 2.706164 3.734186 19 H 2.453158 4.770725 5.934854 3.962509 5.024433 16 17 18 19 16 H 0.000000 17 C 2.682275 0.000000 18 H 2.112084 1.085045 0.000000 19 H 3.711249 1.082584 1.792942 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.983446 -0.168243 -0.603662 2 8 0 -3.254679 -0.652544 -0.169962 3 8 0 -1.459761 1.187062 -0.551885 4 6 0 2.129447 1.197555 -0.144588 5 6 0 0.885177 0.815446 0.513879 6 6 0 0.584808 -0.606500 0.646783 7 6 0 1.566174 -1.555217 0.125468 8 6 0 2.718804 -1.139292 -0.451101 9 6 0 3.009755 0.271953 -0.594138 10 1 0 2.326222 2.265096 -0.250093 11 1 0 1.338277 -2.614404 0.237978 12 1 0 3.458168 -1.848505 -0.823669 13 1 0 3.946220 0.553511 -1.070347 14 6 0 -0.043069 1.765460 0.851852 15 1 0 0.065848 2.804910 0.564962 16 1 0 -0.866253 1.592482 1.535440 17 6 0 -0.631324 -1.044736 1.105918 18 1 0 -1.247254 -0.469391 1.789242 19 1 0 -0.889201 -2.095977 1.125423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0107005 0.6909810 0.5920338 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3190792044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_afterfreeze_TSopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001012 0.000470 -0.000399 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372765054550E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020361 -0.000064099 -0.000000176 2 8 0.000004043 -0.000006923 0.000023769 3 8 0.000044647 0.000071853 0.000004117 4 6 -0.000014732 0.000012706 0.000019478 5 6 0.000037364 -0.000084220 -0.000017782 6 6 0.000098895 0.000026807 -0.000028103 7 6 -0.000024352 0.000008066 0.000009322 8 6 0.000017849 0.000017459 -0.000004823 9 6 0.000003282 -0.000025314 -0.000005552 10 1 0.000000178 0.000000349 0.000001205 11 1 -0.000002286 -0.000000270 -0.000005064 12 1 -0.000000303 0.000000279 -0.000001352 13 1 0.000000433 -0.000000425 0.000000022 14 6 -0.000039256 0.000053751 -0.000003174 15 1 -0.000001097 0.000002225 0.000009097 16 1 -0.000020657 -0.000009491 -0.000011190 17 6 -0.000084766 -0.000001110 -0.000009684 18 1 -0.000000950 0.000003876 0.000008837 19 1 0.000002069 -0.000005520 0.000011053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098895 RMS 0.000029016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078864 RMS 0.000021317 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03288 0.00356 0.00722 0.00823 0.01033 Eigenvalues --- 0.01266 0.01806 0.01990 0.02253 0.02308 Eigenvalues --- 0.02538 0.02633 0.02875 0.03055 0.03153 Eigenvalues --- 0.03722 0.05931 0.07503 0.08214 0.08615 Eigenvalues --- 0.09325 0.10365 0.10716 0.10939 0.11144 Eigenvalues --- 0.11213 0.13051 0.14714 0.14868 0.16359 Eigenvalues --- 0.17754 0.21248 0.25672 0.26220 0.26402 Eigenvalues --- 0.26569 0.27312 0.27433 0.27675 0.28015 Eigenvalues --- 0.34759 0.39654 0.40329 0.44110 0.45929 Eigenvalues --- 0.49770 0.63706 0.64942 0.69463 0.71434 Eigenvalues --- 0.89024 Eigenvectors required to have negative eigenvalues: R3 D22 D27 D19 D29 1 0.70464 -0.31874 0.30879 -0.24893 0.24197 R4 D14 A1 R2 D21 1 0.15383 -0.13173 0.12933 -0.11520 -0.11260 RFO step: Lambda0=7.066193147D-08 Lambda=-5.77457009D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219017 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69819 0.00001 0.00000 0.00016 0.00016 2.69836 R2 2.74744 0.00007 0.00000 0.00017 0.00017 2.74761 R3 3.92410 -0.00001 0.00000 0.00150 0.00150 3.92560 R4 4.17178 -0.00002 0.00000 -0.00096 -0.00096 4.17082 R5 2.75654 -0.00001 0.00000 0.00000 0.00000 2.75653 R6 2.55901 0.00002 0.00000 0.00002 0.00002 2.55903 R7 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06101 R8 2.75785 -0.00004 0.00000 -0.00004 -0.00004 2.75780 R9 2.58995 0.00006 0.00000 0.00003 0.00003 2.58998 R10 2.76114 -0.00002 0.00000 -0.00007 -0.00007 2.76107 R11 2.59232 0.00008 0.00000 0.00011 0.00011 2.59244 R12 2.55915 0.00002 0.00000 0.00003 0.00003 2.55918 R13 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R14 2.73634 -0.00001 0.00000 -0.00002 -0.00002 2.73632 R15 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R17 2.04809 0.00000 0.00000 -0.00003 -0.00003 2.04806 R18 2.04828 0.00001 0.00000 0.00001 0.00001 2.04829 R19 2.05044 0.00001 0.00000 0.00005 0.00005 2.05049 R20 2.04579 0.00001 0.00000 0.00002 0.00002 2.04581 A1 2.24730 0.00000 0.00000 -0.00065 -0.00065 2.24665 A2 2.12877 -0.00007 0.00000 -0.00081 -0.00081 2.12796 A3 1.87728 -0.00005 0.00000 -0.00181 -0.00181 1.87546 A4 2.12389 -0.00001 0.00000 -0.00005 -0.00005 2.12384 A5 2.04201 0.00000 0.00000 0.00002 0.00002 2.04204 A6 2.11723 0.00000 0.00000 0.00002 0.00002 2.11725 A7 2.06224 0.00001 0.00000 0.00004 0.00004 2.06228 A8 2.10303 0.00002 0.00000 0.00001 0.00001 2.10305 A9 2.11009 -0.00003 0.00000 -0.00004 -0.00004 2.11004 A10 2.05095 0.00001 0.00000 0.00004 0.00004 2.05099 A11 2.12258 -0.00003 0.00000 -0.00013 -0.00013 2.12245 A12 2.10298 0.00002 0.00000 0.00010 0.00010 2.10308 A13 2.12250 -0.00001 0.00000 -0.00004 -0.00004 2.12246 A14 2.04205 0.00000 0.00000 0.00004 0.00004 2.04209 A15 2.11847 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00002 0.00002 2.10879 A17 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12108 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.09758 0.00000 0.00000 0.00002 0.00002 2.09759 A20 2.12717 0.00000 0.00000 -0.00001 -0.00001 2.12716 A21 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A22 1.67327 -0.00005 0.00000 -0.00017 -0.00017 1.67310 A23 1.72821 0.00004 0.00000 0.00105 0.00105 1.72926 A24 2.13112 0.00001 0.00000 0.00012 0.00012 2.13124 A25 2.16430 0.00000 0.00000 0.00002 0.00002 2.16432 A26 1.97831 -0.00001 0.00000 -0.00010 -0.00009 1.97821 A27 2.14674 0.00000 0.00000 -0.00010 -0.00010 2.14664 A28 2.12635 0.00000 0.00000 0.00002 0.00002 2.12637 A29 1.94801 0.00000 0.00000 -0.00010 -0.00010 1.94791 D1 1.82301 -0.00003 0.00000 -0.00560 -0.00560 1.81741 D2 1.33396 -0.00003 0.00000 -0.00473 -0.00473 1.32923 D3 0.98698 -0.00002 0.00000 0.00270 0.00270 0.98969 D4 -3.13431 0.00000 0.00000 0.00302 0.00302 -3.13128 D5 -0.03041 0.00000 0.00000 0.00138 0.00138 -0.02903 D6 -3.03915 0.00000 0.00000 0.00131 0.00131 -3.03784 D7 3.12245 0.00000 0.00000 0.00126 0.00126 3.12371 D8 0.11371 0.00001 0.00000 0.00119 0.00119 0.11489 D9 0.02049 0.00000 0.00000 0.00000 0.00000 0.02049 D10 -3.12311 0.00000 0.00000 -0.00004 -0.00004 -3.12315 D11 -3.13285 0.00000 0.00000 0.00013 0.00013 -3.13272 D12 0.00674 0.00000 0.00000 0.00009 0.00009 0.00683 D13 0.01532 0.00000 0.00000 -0.00209 -0.00209 0.01323 D14 -3.00293 0.00001 0.00000 -0.00215 -0.00215 -3.00507 D15 3.02350 0.00000 0.00000 -0.00201 -0.00201 3.02149 D16 0.00526 0.00000 0.00000 -0.00207 -0.00207 0.00318 D17 1.92569 0.00004 0.00000 0.00098 0.00098 1.92667 D18 0.10164 0.00001 0.00000 -0.00021 -0.00021 0.10143 D19 -2.88270 0.00000 0.00000 -0.00057 -0.00057 -2.88327 D20 -1.07938 0.00004 0.00000 0.00090 0.00090 -1.07848 D21 -2.90343 0.00001 0.00000 -0.00029 -0.00029 -2.90372 D22 0.39542 0.00000 0.00000 -0.00066 -0.00066 0.39476 D23 0.00917 0.00000 0.00000 0.00154 0.00154 0.01071 D24 3.13119 0.00001 0.00000 0.00156 0.00156 3.13275 D25 3.02887 -0.00001 0.00000 0.00158 0.00158 3.03045 D26 -0.13230 0.00000 0.00000 0.00161 0.00161 -0.13070 D27 -0.49656 -0.00001 0.00000 0.00015 0.00015 -0.49640 D28 3.04764 0.00001 0.00000 0.00072 0.00072 3.04836 D29 2.77202 0.00000 0.00000 0.00010 0.00010 2.77211 D30 0.03303 0.00001 0.00000 0.00066 0.00066 0.03369 D31 -0.02006 0.00000 0.00000 -0.00016 -0.00016 -0.02023 D32 3.12235 0.00000 0.00000 -0.00007 -0.00007 3.12229 D33 -3.14122 -0.00001 0.00000 -0.00019 -0.00019 -3.14142 D34 0.00119 0.00000 0.00000 -0.00010 -0.00010 0.00109 D35 0.00521 0.00000 0.00000 -0.00065 -0.00065 0.00456 D36 -3.13446 0.00000 0.00000 -0.00060 -0.00060 -3.13507 D37 -3.13717 0.00000 0.00000 -0.00074 -0.00074 -3.13791 D38 0.00634 0.00000 0.00000 -0.00070 -0.00070 0.00564 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011943 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-2.533897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 3.886656 0.290991 0.024039 2 8 0 2.610171 -0.146125 0.491415 3 8 0 4.443374 1.634158 0.021925 4 6 0 8.036524 1.575561 0.398726 5 6 0 6.789628 1.244889 1.079678 6 6 0 6.457532 -0.164369 1.262588 7 6 0 7.410624 -1.152750 0.763068 8 6 0 8.567149 -0.783476 0.162978 9 6 0 8.890331 0.615006 -0.028064 10 1 0 8.257649 2.634100 0.256997 11 1 0 7.158525 -2.201978 0.911523 12 1 0 9.285609 -1.521933 -0.193324 13 1 0 9.828802 0.858441 -0.521049 14 6 0 5.886706 2.227157 1.393231 15 1 0 6.017139 3.253712 1.071106 16 1 0 5.065530 2.096234 2.088492 17 6 0 5.236477 -0.558125 1.748360 18 1 0 4.641781 0.054062 2.418391 19 1 0 4.954392 -1.601737 1.805915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427909 0.000000 3 O 1.453972 2.598165 0.000000 4 C 4.360266 5.693689 3.613329 0.000000 5 C 3.232885 4.443966 2.602937 1.458694 0.000000 6 C 2.889768 3.923929 2.971662 2.503363 1.459367 7 C 3.879292 4.912376 4.137720 2.822796 2.496909 8 C 4.804249 5.999972 4.782298 2.429443 2.848541 9 C 5.014426 6.347407 4.562521 1.354179 2.456989 10 H 4.964878 6.299096 3.950170 1.090637 2.182154 11 H 4.208046 5.009046 4.783239 3.911987 3.470628 12 H 5.699355 6.850050 5.783986 3.391932 3.937736 13 H 5.994016 7.358184 5.468034 2.138342 3.456624 14 C 3.102197 4.145047 2.077338 2.456692 1.370560 15 H 3.796449 4.847924 2.490075 2.710388 2.152250 16 H 2.985065 3.688851 2.207100 3.457342 2.171407 17 C 2.348680 2.940601 2.900981 3.770198 2.471897 18 H 2.521760 2.807268 2.877345 4.232999 2.797046 19 H 2.810261 3.056483 3.730252 4.644884 3.463928 6 7 8 9 10 6 C 0.000000 7 C 1.461096 0.000000 8 C 2.458235 1.354261 0.000000 9 C 2.862118 2.437291 1.447998 0.000000 10 H 3.476070 3.913285 3.432850 2.135014 0.000000 11 H 2.183229 1.089253 2.134641 3.437641 5.002413 12 H 3.458422 2.136949 1.090163 2.179465 4.304893 13 H 3.948793 3.397269 2.180724 1.087669 2.495364 14 C 2.462175 3.760745 4.214524 3.693355 2.660452 15 H 3.451650 4.631803 4.860672 4.052921 2.463042 16 H 2.780308 4.220440 4.925614 4.615511 3.719314 17 C 1.371858 2.459938 3.695619 4.228778 4.641330 18 H 2.163456 3.444268 4.604006 4.934569 4.939911 19 H 2.149573 2.705955 4.052260 4.875351 5.590436 11 12 13 14 15 11 H 0.000000 12 H 2.491513 0.000000 13 H 4.306834 2.463462 0.000000 14 C 4.633228 5.303336 4.591076 0.000000 15 H 5.576090 5.923552 4.775045 1.083786 0.000000 16 H 4.923465 6.008900 5.570511 1.083909 1.811184 17 C 2.663985 4.592879 5.314728 2.882136 3.949457 18 H 3.700590 5.556074 6.016022 2.706128 3.734239 19 H 2.453248 4.771035 5.935244 3.962316 5.024417 16 17 18 19 16 H 0.000000 17 C 2.681517 0.000000 18 H 2.111602 1.085070 0.000000 19 H 3.710417 1.082595 1.792909 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.984022 -0.168712 -0.604161 2 8 0 -3.254570 -0.650469 -0.165367 3 8 0 -1.458727 1.186177 -0.555415 4 6 0 2.130889 1.197338 -0.142285 5 6 0 0.885318 0.815429 0.513828 6 6 0 0.584312 -0.606432 0.645966 7 6 0 1.565074 -1.555325 0.123939 8 6 0 2.718601 -1.139639 -0.451041 9 6 0 3.011026 0.271525 -0.591762 10 1 0 2.328713 2.264841 -0.246179 11 1 0 1.336002 -2.614460 0.234535 12 1 0 3.457563 -1.849015 -0.824101 13 1 0 3.948433 0.552871 -1.066247 14 6 0 -0.043298 1.765622 0.850337 15 1 0 0.066402 2.805159 0.564117 16 1 0 -0.868077 1.592576 1.531991 17 6 0 -0.632017 -1.044212 1.105189 18 1 0 -1.247435 -0.468722 1.788892 19 1 0 -0.890291 -2.095364 1.124807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119387 0.6909088 0.5919787 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3267601737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_afterfreeze_TSopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 0.000050 0.000118 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372768058338E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016244 -0.000039622 0.000042372 2 8 -0.000036385 0.000003636 -0.000026704 3 8 0.000027278 0.000044599 0.000015714 4 6 -0.000009721 0.000001478 0.000000009 5 6 0.000009079 -0.000023722 -0.000015257 6 6 0.000035175 0.000019636 -0.000008294 7 6 -0.000008896 0.000005171 0.000012565 8 6 0.000006433 0.000008758 -0.000007037 9 6 0.000003845 -0.000010342 0.000000817 10 1 -0.000000302 0.000000423 -0.000000744 11 1 0.000001572 -0.000000274 0.000002916 12 1 0.000000654 -0.000000242 0.000000420 13 1 -0.000000072 0.000000033 -0.000000982 14 6 -0.000016171 0.000011846 -0.000005354 15 1 -0.000000811 -0.000004989 -0.000007408 16 1 -0.000006190 0.000004835 0.000008607 17 6 -0.000025622 -0.000018683 -0.000028894 18 1 0.000001010 0.000002821 0.000009902 19 1 0.000002880 -0.000005362 0.000007352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044599 RMS 0.000015992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000045746 RMS 0.000014845 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03110 0.00528 0.00737 0.00817 0.01042 Eigenvalues --- 0.01274 0.01802 0.01983 0.02254 0.02304 Eigenvalues --- 0.02569 0.02654 0.02881 0.03055 0.03167 Eigenvalues --- 0.03771 0.05976 0.07558 0.08238 0.08658 Eigenvalues --- 0.09359 0.10366 0.10719 0.10939 0.11144 Eigenvalues --- 0.11213 0.13063 0.14714 0.14870 0.16365 Eigenvalues --- 0.17796 0.21291 0.25701 0.26220 0.26402 Eigenvalues --- 0.26574 0.27312 0.27433 0.27676 0.28015 Eigenvalues --- 0.34839 0.39656 0.40339 0.44146 0.45948 Eigenvalues --- 0.49767 0.63715 0.64942 0.69462 0.71432 Eigenvalues --- 0.89167 Eigenvectors required to have negative eigenvalues: R3 D22 D27 D19 D29 1 -0.70028 0.31198 -0.30441 0.24539 -0.23486 R4 A1 D2 D14 D1 1 -0.14162 -0.13395 -0.12551 0.12159 -0.12049 RFO step: Lambda0=4.812461120D-08 Lambda=-2.53011912D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100403 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69836 0.00002 0.00000 -0.00008 -0.00008 2.69828 R2 2.74761 0.00004 0.00000 -0.00007 -0.00007 2.74754 R3 3.92560 -0.00003 0.00000 0.00033 0.00033 3.92593 R4 4.17082 -0.00001 0.00000 0.00029 0.00029 4.17111 R5 2.75653 0.00000 0.00000 0.00003 0.00003 2.75656 R6 2.55903 0.00000 0.00000 -0.00001 -0.00001 2.55902 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75780 0.00000 0.00000 0.00004 0.00004 2.75784 R9 2.58998 0.00003 0.00000 -0.00004 -0.00004 2.58994 R10 2.76107 -0.00001 0.00000 0.00002 0.00002 2.76109 R11 2.59244 0.00002 0.00000 -0.00003 -0.00003 2.59241 R12 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R13 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R14 2.73632 -0.00001 0.00000 0.00001 0.00001 2.73633 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R18 2.04829 0.00002 0.00000 0.00002 0.00002 2.04831 R19 2.05049 0.00001 0.00000 0.00000 0.00000 2.05049 R20 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.24665 -0.00001 0.00000 0.00032 0.00032 2.24697 A2 2.12796 0.00003 0.00000 0.00024 0.00024 2.12820 A3 1.87546 0.00002 0.00000 0.00076 0.00076 1.87622 A4 2.12384 0.00001 0.00000 0.00002 0.00002 2.12386 A5 2.04204 0.00000 0.00000 -0.00002 -0.00002 2.04202 A6 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A7 2.06228 -0.00001 0.00000 -0.00003 -0.00003 2.06225 A8 2.10305 -0.00003 0.00000 -0.00004 -0.00004 2.10301 A9 2.11004 0.00004 0.00000 0.00009 0.00009 2.11013 A10 2.05099 0.00000 0.00000 -0.00001 -0.00001 2.05097 A11 2.12245 0.00002 0.00000 0.00007 0.00007 2.12252 A12 2.10308 -0.00002 0.00000 -0.00005 -0.00005 2.10303 A13 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A14 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A15 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A16 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A17 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A20 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A21 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A22 1.67310 0.00001 0.00000 -0.00004 -0.00004 1.67306 A23 1.72926 -0.00001 0.00000 -0.00025 -0.00025 1.72901 A24 2.13124 -0.00003 0.00000 -0.00001 -0.00001 2.13123 A25 2.16432 0.00002 0.00000 0.00003 0.00003 2.16436 A26 1.97821 0.00000 0.00000 0.00001 0.00001 1.97823 A27 2.14664 0.00000 0.00000 0.00001 0.00001 2.14665 A28 2.12637 0.00000 0.00000 0.00000 0.00000 2.12638 A29 1.94791 0.00000 0.00000 0.00006 0.00006 1.94797 D1 1.81741 0.00004 0.00000 0.00307 0.00307 1.82047 D2 1.32923 0.00004 0.00000 0.00268 0.00268 1.33191 D3 0.98969 0.00005 0.00000 -0.00128 -0.00128 0.98841 D4 -3.13128 0.00002 0.00000 -0.00135 -0.00135 -3.13263 D5 -0.02903 0.00000 0.00000 -0.00052 -0.00052 -0.02955 D6 -3.03784 -0.00001 0.00000 -0.00072 -0.00072 -3.03856 D7 3.12371 0.00000 0.00000 -0.00051 -0.00051 3.12320 D8 0.11489 -0.00001 0.00000 -0.00070 -0.00070 0.11419 D9 0.02049 0.00000 0.00000 -0.00005 -0.00005 0.02044 D10 -3.12315 0.00000 0.00000 -0.00003 -0.00003 -3.12318 D11 -3.13272 0.00000 0.00000 -0.00007 -0.00007 -3.13279 D12 0.00683 0.00000 0.00000 -0.00005 -0.00005 0.00678 D13 0.01323 0.00001 0.00000 0.00085 0.00085 0.01408 D14 -3.00507 0.00001 0.00000 0.00082 0.00082 -3.00425 D15 3.02149 0.00001 0.00000 0.00104 0.00104 3.02252 D16 0.00318 0.00001 0.00000 0.00101 0.00101 0.00419 D17 1.92667 0.00000 0.00000 -0.00025 -0.00025 1.92642 D18 0.10143 0.00001 0.00000 0.00008 0.00008 0.10151 D19 -2.88327 0.00001 0.00000 -0.00027 -0.00027 -2.88355 D20 -1.07848 0.00000 0.00000 -0.00044 -0.00044 -1.07892 D21 -2.90372 0.00000 0.00000 -0.00011 -0.00011 -2.90383 D22 0.39476 0.00001 0.00000 -0.00046 -0.00046 0.39430 D23 0.01071 -0.00001 0.00000 -0.00066 -0.00066 0.01005 D24 3.13275 0.00000 0.00000 -0.00063 -0.00063 3.13212 D25 3.03045 0.00000 0.00000 -0.00062 -0.00062 3.02983 D26 -0.13070 0.00000 0.00000 -0.00059 -0.00059 -0.13129 D27 -0.49640 -0.00001 0.00000 0.00017 0.00017 -0.49623 D28 3.04836 0.00001 0.00000 -0.00006 -0.00006 3.04830 D29 2.77211 -0.00001 0.00000 0.00013 0.00013 2.77225 D30 0.03369 0.00001 0.00000 -0.00009 -0.00009 0.03360 D31 -0.02023 0.00000 0.00000 0.00009 0.00009 -0.02014 D32 3.12229 0.00000 0.00000 0.00005 0.00005 3.12234 D33 -3.14142 0.00000 0.00000 0.00006 0.00006 -3.14135 D34 0.00109 0.00000 0.00000 0.00002 0.00002 0.00112 D35 0.00456 0.00000 0.00000 0.00028 0.00028 0.00484 D36 -3.13507 0.00000 0.00000 0.00026 0.00026 -3.13480 D37 -3.13791 0.00000 0.00000 0.00032 0.00032 -3.13759 D38 0.00564 0.00000 0.00000 0.00030 0.00030 0.00594 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006009 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in Energy=-1.024434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 3.886881 0.291545 0.023771 2 8 0 2.609763 -0.146687 0.488235 3 8 0 4.442951 1.634939 0.023097 4 6 0 8.036179 1.575472 0.398108 5 6 0 6.789653 1.244867 1.079801 6 6 0 6.457604 -0.164402 1.262871 7 6 0 7.410897 -1.152796 0.763724 8 6 0 8.567185 -0.783557 0.163166 9 6 0 8.889971 0.614912 -0.028679 10 1 0 8.257038 2.633996 0.255840 11 1 0 7.159121 -2.202010 0.912838 12 1 0 9.285761 -1.522018 -0.192891 13 1 0 9.828148 0.858320 -0.522240 14 6 0 5.887131 2.227239 1.394079 15 1 0 6.017521 3.253798 1.071974 16 1 0 5.066208 2.096318 2.089652 17 6 0 5.236518 -0.558247 1.748448 18 1 0 4.641537 0.054014 2.418159 19 1 0 4.954535 -1.601883 1.806038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427867 0.000000 3 O 1.453933 2.598293 0.000000 4 C 4.359503 5.693851 3.613233 0.000000 5 C 3.232662 4.444981 2.603034 1.458709 0.000000 6 C 2.889961 3.925080 2.972119 2.503373 1.459387 7 C 3.879734 4.913149 4.138683 2.822782 2.496926 8 C 4.804219 6.000179 4.783100 2.429441 2.848569 9 C 5.013804 6.347303 4.562797 1.354173 2.457013 10 H 4.963790 6.299042 3.949625 1.090639 2.182157 11 H 4.209015 5.010120 4.784495 3.911975 3.470640 12 H 5.699461 6.850140 5.784966 3.391928 3.937760 13 H 5.993164 7.357730 5.468169 2.138341 3.456647 14 C 3.102524 4.146953 2.077514 2.456657 1.370536 15 H 3.796485 4.849420 2.490003 2.710323 2.152220 16 H 2.985948 3.691847 2.207254 3.457358 2.171412 17 C 2.349080 2.942339 2.901146 3.770183 2.471950 18 H 2.521710 2.809447 2.876644 4.233088 2.797094 19 H 2.810948 3.058130 3.730631 4.644823 3.463966 6 7 8 9 10 6 C 0.000000 7 C 1.461108 0.000000 8 C 2.458258 1.354256 0.000000 9 C 2.862139 2.437285 1.448003 0.000000 10 H 3.476077 3.913272 3.432849 2.135008 0.000000 11 H 2.183230 1.089255 2.134634 3.437637 5.002402 12 H 3.458444 2.136949 1.090162 2.179469 4.304891 13 H 3.948816 3.397263 2.180727 1.087670 2.495360 14 C 2.462235 3.760830 4.214585 3.693358 2.660357 15 H 3.451697 4.631910 4.860756 4.052916 2.462857 16 H 2.780361 4.220473 4.925634 4.615524 3.719322 17 C 1.371842 2.459897 3.695569 4.228736 4.641319 18 H 2.163446 3.444256 4.604045 4.934655 4.940018 19 H 2.149558 2.705884 4.052150 4.875246 5.590377 11 12 13 14 15 11 H 0.000000 12 H 2.491511 0.000000 13 H 4.306829 2.463466 0.000000 14 C 4.633335 5.303403 4.591060 0.000000 15 H 5.576237 5.923655 4.775009 1.083779 0.000000 16 H 4.923495 6.008909 5.570520 1.083917 1.811195 17 C 2.663945 4.592823 5.314674 2.882327 3.949592 18 H 3.700522 5.556103 6.016127 2.706132 3.734189 19 H 2.453193 4.770913 5.935114 3.962527 5.024583 16 17 18 19 16 H 0.000000 17 C 2.681817 0.000000 18 H 2.111698 1.085071 0.000000 19 H 3.710741 1.082592 1.792946 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.983904 -0.168552 -0.603791 2 8 0 -3.254884 -0.651400 -0.167587 3 8 0 -1.459409 1.186565 -0.553953 4 6 0 2.130412 1.197371 -0.143438 5 6 0 0.885388 0.815491 0.513764 6 6 0 0.584609 -0.606394 0.646371 7 6 0 1.565553 -1.555292 0.124663 8 6 0 2.718676 -1.139607 -0.451115 9 6 0 3.010533 0.271568 -0.592950 10 1 0 2.327839 2.264873 -0.248100 11 1 0 1.336934 -2.614433 0.236152 12 1 0 3.457745 -1.848977 -0.823972 13 1 0 3.947517 0.552919 -1.068269 14 6 0 -0.042864 1.765733 0.851048 15 1 0 0.066619 2.805235 0.564646 16 1 0 -0.867224 1.592713 1.533229 17 6 0 -0.631599 -1.044308 1.105741 18 1 0 -1.247211 -0.468689 1.789161 19 1 0 -0.889655 -2.095506 1.125630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112710 0.6908676 0.5919501 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3158204344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_afterfreeze_TSopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000038 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778103167E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002009 -0.000003646 -0.000001602 2 8 -0.000002385 -0.000000047 0.000000390 3 8 0.000004806 0.000002827 0.000002837 4 6 -0.000000773 0.000000829 0.000000105 5 6 -0.000000384 -0.000001569 0.000002410 6 6 0.000006092 0.000000780 -0.000001895 7 6 -0.000001070 0.000000216 0.000000449 8 6 0.000000544 0.000000710 -0.000000649 9 6 0.000000108 -0.000000810 -0.000000059 10 1 0.000000059 0.000000046 0.000000118 11 1 0.000000229 -0.000000035 0.000000325 12 1 0.000000059 -0.000000028 0.000000056 13 1 0.000000005 0.000000014 -0.000000070 14 6 -0.000002608 0.000000960 -0.000001951 15 1 0.000000778 -0.000000740 -0.000000999 16 1 -0.000000397 0.000000924 0.000000425 17 6 -0.000003088 0.000000094 -0.000002228 18 1 0.000000408 -0.000000092 0.000002231 19 1 -0.000000373 -0.000000433 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005503 RMS 0.000001489 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02784 0.00533 0.00749 0.00814 0.01050 Eigenvalues --- 0.01269 0.01800 0.01986 0.02255 0.02304 Eigenvalues --- 0.02588 0.02659 0.02892 0.03055 0.03184 Eigenvalues --- 0.03790 0.06022 0.07601 0.08252 0.08686 Eigenvalues --- 0.09380 0.10367 0.10721 0.10939 0.11144 Eigenvalues --- 0.11213 0.13076 0.14714 0.14870 0.16371 Eigenvalues --- 0.17845 0.21342 0.25735 0.26220 0.26402 Eigenvalues --- 0.26579 0.27312 0.27432 0.27675 0.28015 Eigenvalues --- 0.34832 0.39659 0.40343 0.44155 0.45942 Eigenvalues --- 0.49765 0.63679 0.64942 0.69467 0.71425 Eigenvalues --- 0.89265 Eigenvectors required to have negative eigenvalues: R3 D22 D27 D19 D29 1 -0.70238 0.31107 -0.30524 0.24977 -0.23281 R4 D2 A1 D14 D1 1 -0.14231 -0.13330 -0.13318 0.12554 -0.12211 RFO step: Lambda0=4.926870908D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R2 2.74754 0.00001 0.00000 -0.00001 -0.00001 2.74753 R3 3.92593 0.00000 0.00000 0.00012 0.00012 3.92606 R4 4.17111 0.00000 0.00000 -0.00002 -0.00002 4.17109 R5 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R6 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R9 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R10 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R11 2.59241 0.00000 0.00000 0.00000 0.00000 2.59240 R12 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R13 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R14 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R20 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 A2 2.12820 0.00001 0.00000 0.00004 0.00004 2.12824 A3 1.87622 0.00000 0.00000 0.00004 0.00004 1.87626 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A6 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A7 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10301 0.00000 0.00000 -0.00002 -0.00002 2.10299 A9 2.11013 0.00000 0.00000 0.00003 0.00003 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A12 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A20 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A21 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A22 1.67306 0.00000 0.00000 -0.00001 -0.00001 1.67305 A23 1.72901 0.00000 0.00000 0.00004 0.00004 1.72905 A24 2.13123 0.00000 0.00000 -0.00002 -0.00002 2.13122 A25 2.16436 0.00000 0.00000 0.00002 0.00002 2.16438 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.12638 0.00000 0.00000 0.00001 0.00001 2.12638 A29 1.94797 0.00000 0.00000 0.00000 0.00000 1.94798 D1 1.82047 0.00000 0.00000 -0.00002 -0.00002 1.82045 D2 1.33191 0.00000 0.00000 -0.00003 -0.00003 1.33188 D3 0.98841 0.00000 0.00000 0.00002 0.00002 0.98843 D4 -3.13263 0.00000 0.00000 0.00001 0.00001 -3.13262 D5 -0.02955 0.00000 0.00000 0.00003 0.00003 -0.02952 D6 -3.03856 0.00000 0.00000 0.00005 0.00005 -3.03851 D7 3.12320 0.00000 0.00000 0.00003 0.00003 3.12323 D8 0.11419 0.00000 0.00000 0.00004 0.00004 0.11424 D9 0.02044 0.00000 0.00000 -0.00002 -0.00002 0.02042 D10 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D11 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D12 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D13 0.01408 0.00000 0.00000 -0.00003 -0.00003 0.01405 D14 -3.00425 0.00000 0.00000 -0.00004 -0.00004 -3.00429 D15 3.02252 0.00000 0.00000 -0.00005 -0.00005 3.02248 D16 0.00419 0.00000 0.00000 -0.00006 -0.00006 0.00413 D17 1.92642 0.00000 0.00000 0.00004 0.00004 1.92645 D18 0.10151 0.00000 0.00000 -0.00001 -0.00001 0.10150 D19 -2.88355 0.00000 0.00000 -0.00005 -0.00005 -2.88360 D20 -1.07892 0.00000 0.00000 0.00005 0.00005 -1.07887 D21 -2.90383 0.00000 0.00000 0.00001 0.00001 -2.90382 D22 0.39430 0.00000 0.00000 -0.00003 -0.00003 0.39427 D23 0.01005 0.00000 0.00000 0.00001 0.00001 0.01005 D24 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D25 3.02983 0.00000 0.00000 0.00002 0.00002 3.02984 D26 -0.13129 0.00000 0.00000 0.00001 0.00001 -0.13128 D27 -0.49623 0.00000 0.00000 0.00003 0.00003 -0.49621 D28 3.04830 0.00000 0.00000 0.00001 0.00001 3.04831 D29 2.77225 0.00000 0.00000 0.00002 0.00002 2.77226 D30 0.03360 0.00000 0.00000 0.00000 0.00000 0.03359 D31 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D32 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D33 -3.14135 0.00000 0.00000 0.00002 0.00002 -3.14134 D34 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D35 0.00484 0.00000 0.00000 -0.00001 -0.00001 0.00484 D36 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D37 -3.13759 0.00000 0.00000 0.00000 0.00000 -3.13759 D38 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-2.478410D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4279 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4539 -DE/DX = 0.0 ! ! R3 R(3,14) 2.0775 -DE/DX = 0.0 ! ! R4 R(3,16) 2.2073 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3542 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0906 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4594 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4611 -DE/DX = 0.0 ! ! R11 R(6,17) 1.3718 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3543 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0893 -DE/DX = 0.0 ! ! R14 R(8,9) 1.448 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0902 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.7418 -DE/DX = 0.0 ! ! A2 A(1,3,14) 121.9369 -DE/DX = 0.0 ! ! A3 A(1,3,16) 107.4995 -DE/DX = 0.0 ! ! A4 A(5,4,9) 121.6884 -DE/DX = 0.0 ! ! A5 A(5,4,10) 116.9991 -DE/DX = 0.0 ! ! A6 A(9,4,10) 121.3093 -DE/DX = 0.0 ! ! A7 A(4,5,6) 118.1585 -DE/DX = 0.0 ! ! A8 A(4,5,14) 120.4935 -DE/DX = 0.0 ! ! A9 A(6,5,14) 120.9018 -DE/DX = 0.0 ! ! A10 A(5,6,7) 117.5121 -DE/DX = 0.0 ! ! A11 A(5,6,17) 121.6115 -DE/DX = 0.0 ! ! A12 A(7,6,17) 120.4946 -DE/DX = 0.0 ! ! A13 A(6,7,8) 121.6094 -DE/DX = 0.0 ! ! A14 A(6,7,11) 117.0023 -DE/DX = 0.0 ! ! A15 A(8,7,11) 121.3787 -DE/DX = 0.0 ! ! A16 A(7,8,9) 120.8245 -DE/DX = 0.0 ! ! A17 A(7,8,12) 121.5296 -DE/DX = 0.0 ! ! A18 A(9,8,12) 117.6459 -DE/DX = 0.0 ! ! A19 A(4,9,8) 120.1831 -DE/DX = 0.0 ! ! A20 A(4,9,13) 121.8777 -DE/DX = 0.0 ! ! A21 A(8,9,13) 117.9392 -DE/DX = 0.0 ! ! A22 A(3,14,5) 95.8594 -DE/DX = 0.0 ! ! A23 A(3,14,15) 99.0648 -DE/DX = 0.0 ! ! A24 A(5,14,15) 122.1107 -DE/DX = 0.0 ! ! A25 A(5,14,16) 124.0085 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.344 -DE/DX = 0.0 ! ! A27 A(6,17,18) 122.9937 -DE/DX = 0.0 ! ! A28 A(6,17,19) 121.8324 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6106 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) 104.3055 -DE/DX = 0.0 ! ! D2 D(2,1,3,16) 76.3126 -DE/DX = 0.0 ! ! D3 D(1,3,14,5) 56.6317 -DE/DX = 0.0 ! ! D4 D(1,3,14,15) -179.4866 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) -1.6931 -DE/DX = 0.0 ! ! D6 D(9,4,5,14) -174.0966 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) 178.9463 -DE/DX = 0.0 ! ! D8 D(10,4,5,14) 6.5428 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) 1.1711 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) -178.9448 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) -179.4957 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) 0.3883 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) 0.8068 -DE/DX = 0.0 ! ! D14 D(4,5,6,17) -172.131 -DE/DX = 0.0 ! ! D15 D(14,5,6,7) 173.1778 -DE/DX = 0.0 ! ! D16 D(14,5,6,17) 0.24 -DE/DX = 0.0 ! ! D17 D(4,5,14,3) 110.3756 -DE/DX = 0.0 ! ! D18 D(4,5,14,15) 5.8161 -DE/DX = 0.0 ! ! D19 D(4,5,14,16) -165.2151 -DE/DX = 0.0 ! ! D20 D(6,5,14,3) -61.8176 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -166.3772 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 22.5916 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.5758 -DE/DX = 0.0 ! ! D24 D(5,6,7,11) 179.4571 -DE/DX = 0.0 ! ! D25 D(17,6,7,8) 173.5964 -DE/DX = 0.0 ! ! D26 D(17,6,7,11) -7.5223 -DE/DX = 0.0 ! ! D27 D(5,6,17,18) -28.4321 -DE/DX = 0.0 ! ! D28 D(5,6,17,19) 174.6548 -DE/DX = 0.0 ! ! D29 D(7,6,17,18) 158.8381 -DE/DX = 0.0 ! ! D30 D(7,6,17,19) 1.9249 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -1.1538 -DE/DX = 0.0 ! ! D32 D(6,7,8,12) 178.8967 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) -179.9863 -DE/DX = 0.0 ! ! D34 D(11,7,8,12) 0.0641 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.2776 -DE/DX = 0.0 ! ! D36 D(7,8,9,13) -179.611 -DE/DX = 0.0 ! ! D37 D(12,8,9,4) -179.7709 -DE/DX = 0.0 ! ! D38 D(12,8,9,13) 0.3405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 3.886881 0.291545 0.023771 2 8 0 2.609763 -0.146687 0.488235 3 8 0 4.442951 1.634939 0.023097 4 6 0 8.036179 1.575472 0.398108 5 6 0 6.789653 1.244867 1.079801 6 6 0 6.457604 -0.164402 1.262871 7 6 0 7.410897 -1.152796 0.763724 8 6 0 8.567185 -0.783557 0.163166 9 6 0 8.889971 0.614912 -0.028679 10 1 0 8.257038 2.633996 0.255840 11 1 0 7.159121 -2.202010 0.912838 12 1 0 9.285761 -1.522018 -0.192891 13 1 0 9.828148 0.858320 -0.522240 14 6 0 5.887131 2.227239 1.394079 15 1 0 6.017521 3.253798 1.071974 16 1 0 5.066208 2.096318 2.089652 17 6 0 5.236518 -0.558247 1.748448 18 1 0 4.641537 0.054014 2.418159 19 1 0 4.954535 -1.601883 1.806038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427867 0.000000 3 O 1.453933 2.598293 0.000000 4 C 4.359503 5.693851 3.613233 0.000000 5 C 3.232662 4.444981 2.603034 1.458709 0.000000 6 C 2.889961 3.925080 2.972119 2.503373 1.459387 7 C 3.879734 4.913149 4.138683 2.822782 2.496926 8 C 4.804219 6.000179 4.783100 2.429441 2.848569 9 C 5.013804 6.347303 4.562797 1.354173 2.457013 10 H 4.963790 6.299042 3.949625 1.090639 2.182157 11 H 4.209015 5.010120 4.784495 3.911975 3.470640 12 H 5.699461 6.850140 5.784966 3.391928 3.937760 13 H 5.993164 7.357730 5.468169 2.138341 3.456647 14 C 3.102524 4.146953 2.077514 2.456657 1.370536 15 H 3.796485 4.849420 2.490003 2.710323 2.152220 16 H 2.985948 3.691847 2.207254 3.457358 2.171412 17 C 2.349080 2.942339 2.901146 3.770183 2.471950 18 H 2.521710 2.809447 2.876644 4.233088 2.797094 19 H 2.810948 3.058130 3.730631 4.644823 3.463966 6 7 8 9 10 6 C 0.000000 7 C 1.461108 0.000000 8 C 2.458258 1.354256 0.000000 9 C 2.862139 2.437285 1.448003 0.000000 10 H 3.476077 3.913272 3.432849 2.135008 0.000000 11 H 2.183230 1.089255 2.134634 3.437637 5.002402 12 H 3.458444 2.136949 1.090162 2.179469 4.304891 13 H 3.948816 3.397263 2.180727 1.087670 2.495360 14 C 2.462235 3.760830 4.214585 3.693358 2.660357 15 H 3.451697 4.631910 4.860756 4.052916 2.462857 16 H 2.780361 4.220473 4.925634 4.615524 3.719322 17 C 1.371842 2.459897 3.695569 4.228736 4.641319 18 H 2.163446 3.444256 4.604045 4.934655 4.940018 19 H 2.149558 2.705884 4.052150 4.875246 5.590377 11 12 13 14 15 11 H 0.000000 12 H 2.491511 0.000000 13 H 4.306829 2.463466 0.000000 14 C 4.633335 5.303403 4.591060 0.000000 15 H 5.576237 5.923655 4.775009 1.083779 0.000000 16 H 4.923495 6.008909 5.570520 1.083917 1.811195 17 C 2.663945 4.592823 5.314674 2.882327 3.949592 18 H 3.700522 5.556103 6.016127 2.706132 3.734189 19 H 2.453193 4.770913 5.935114 3.962527 5.024583 16 17 18 19 16 H 0.000000 17 C 2.681817 0.000000 18 H 2.111698 1.085071 0.000000 19 H 3.710741 1.082592 1.792946 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.983904 -0.168552 -0.603791 2 8 0 -3.254884 -0.651400 -0.167587 3 8 0 -1.459409 1.186565 -0.553953 4 6 0 2.130412 1.197371 -0.143438 5 6 0 0.885388 0.815491 0.513764 6 6 0 0.584609 -0.606394 0.646371 7 6 0 1.565553 -1.555292 0.124663 8 6 0 2.718676 -1.139607 -0.451115 9 6 0 3.010533 0.271568 -0.592950 10 1 0 2.327839 2.264873 -0.248100 11 1 0 1.336934 -2.614433 0.236152 12 1 0 3.457745 -1.848977 -0.823972 13 1 0 3.947517 0.552919 -1.068269 14 6 0 -0.042864 1.765733 0.851048 15 1 0 0.066619 2.805235 0.564646 16 1 0 -0.867224 1.592713 1.533229 17 6 0 -0.631599 -1.044308 1.105741 18 1 0 -1.247211 -0.468689 1.789161 19 1 0 -0.889655 -2.095506 1.125630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112710 0.6908676 0.5919501 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 S 1S 0.62413 -0.03483 0.04121 0.03670 -0.00784 2 1PX -0.15324 0.15558 0.28711 -0.00748 -0.03910 3 1PY 0.12466 0.09541 0.32016 0.08975 0.01914 4 1PZ 0.11731 -0.01004 -0.05769 -0.04703 -0.01498 5 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 6 1D+1 -0.02965 0.01633 0.02716 -0.00320 -0.00484 7 1D-1 -0.01114 0.00665 0.01362 0.00006 0.00207 8 1D+2 0.00544 -0.02479 -0.07262 -0.01774 0.00298 9 1D-2 0.07480 -0.00617 0.00816 0.01074 0.00621 10 2 O 1S 0.47653 -0.24406 -0.49698 -0.03437 0.04954 11 1PX 0.23621 -0.07413 -0.13656 -0.01028 0.00386 12 1PY 0.11712 -0.02570 -0.02516 0.01212 0.00986 13 1PZ -0.06830 0.03243 0.05103 -0.00947 -0.00913 14 3 O 1S 0.40300 0.17229 0.59207 0.15134 0.03337 15 1PX -0.10519 0.01916 -0.04833 -0.06494 0.01665 16 1PY -0.21447 -0.04577 -0.17579 -0.05216 0.01446 17 1PZ 0.01633 0.01603 -0.00723 -0.04665 0.01550 18 4 C 1S 0.01235 0.31332 -0.14637 0.12577 0.39193 19 1PX -0.00714 -0.03505 -0.00818 0.14047 -0.02508 20 1PY -0.00487 -0.10196 0.05335 -0.09072 0.00508 21 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 22 5 C 1S 0.04703 0.38665 -0.09381 -0.29619 0.27746 23 1PX -0.02075 0.01402 -0.05370 0.17129 0.05059 24 1PY -0.01161 -0.05883 0.02785 -0.02851 0.20612 25 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 26 6 C 1S 0.06749 0.38694 -0.10603 -0.27093 -0.31980 27 1PX -0.02935 0.04238 -0.05034 0.15111 0.04395 28 1PY 0.00787 0.04435 0.00588 -0.07190 0.19086 29 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00617 30 7 C 1S 0.02044 0.31353 -0.15231 0.15300 -0.36896 31 1PX -0.01011 0.00934 -0.02580 0.16206 0.04616 32 1PY 0.00878 0.11233 -0.04611 0.01500 -0.01341 33 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02224 34 8 C 1S 0.00815 0.29040 -0.16790 0.37550 -0.14892 35 1PX -0.00532 -0.08267 0.03733 -0.01594 0.09562 36 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 37 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 38 9 C 1S 0.00692 0.28448 -0.16340 0.35599 0.19452 39 1PX -0.00475 -0.10053 0.04688 -0.03778 -0.05233 40 1PY -0.00079 -0.01982 0.01452 -0.06049 0.13277 41 1PZ 0.00206 0.05062 -0.02434 0.01931 0.02718 42 10 H 1S 0.00348 0.09744 -0.04401 0.02716 0.18068 43 11 H 1S 0.00777 0.09560 -0.04690 0.04018 -0.16973 44 12 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 45 13 H 1S 0.00115 0.08086 -0.05037 0.13529 0.07827 46 14 C 1S 0.03903 0.20251 0.00421 -0.35195 0.29783 47 1PX -0.00704 0.05692 -0.03669 -0.04905 0.08986 48 1PY -0.02376 -0.08028 0.00043 0.08843 -0.01652 49 1PZ -0.00396 -0.02787 -0.00590 0.00472 -0.03659 50 15 H 1S 0.00919 0.06775 0.00091 -0.12344 0.14049 51 16 H 1S 0.03051 0.07831 0.01718 -0.15476 0.09022 52 17 C 1S 0.09248 0.17711 -0.02938 -0.29953 -0.30793 53 1PX -0.01508 0.09345 -0.01914 -0.07319 -0.10421 54 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 55 1PZ -0.02721 -0.03525 0.00459 0.01836 0.03989 56 18 H 1S 0.05520 0.06382 -0.00561 -0.13607 -0.09488 57 19 H 1S 0.03373 0.05443 -0.01883 -0.10069 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 1 1 S 1S -0.03711 0.01418 0.00794 0.41392 0.31698 2 1PX -0.04397 0.04526 -0.00498 0.07479 0.00702 3 1PY 0.01865 -0.04691 0.01637 -0.03752 -0.00532 4 1PZ -0.01789 0.06677 -0.02189 0.00017 -0.04348 5 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 6 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00163 7 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 8 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 9 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 10 2 O 1S 0.06762 -0.04544 0.00982 -0.41213 -0.29642 11 1PX -0.00663 0.01564 -0.00520 0.19167 0.15646 12 1PY 0.00847 -0.01254 0.00732 0.05162 0.06853 13 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 14 3 O 1S 0.05049 -0.04618 -0.03669 -0.41145 -0.30345 15 1PX 0.03124 0.04679 -0.00922 -0.08623 -0.05597 16 1PY 0.03599 0.02006 -0.03589 -0.24659 -0.16210 17 1PZ 0.03222 0.06666 -0.02040 -0.03960 0.01663 18 4 C 1S -0.29639 -0.17198 -0.28256 0.08110 -0.10916 19 1PX -0.14321 0.15735 -0.06829 -0.15534 0.19428 20 1PY 0.05004 -0.02313 -0.18796 0.05888 -0.06537 21 1PZ 0.07048 -0.08486 0.03767 0.08280 -0.10094 22 5 C 1S 0.10519 -0.20155 0.22712 0.13987 -0.15583 23 1PX -0.14443 -0.18321 -0.10339 0.08941 -0.12489 24 1PY 0.13547 0.11251 -0.28260 0.08295 -0.06002 25 1PZ 0.06294 0.08343 0.06119 -0.03757 0.06835 26 6 C 1S -0.15307 -0.16657 0.20027 -0.16261 0.13015 27 1PX 0.14890 -0.23832 0.02316 -0.05170 0.10685 28 1PY 0.04240 -0.03092 0.31806 0.09736 -0.10793 29 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07646 30 7 C 1S 0.26833 -0.20911 -0.29715 -0.04865 0.12729 31 1PX 0.17806 0.11896 0.02563 0.16422 -0.19338 32 1PY -0.03352 -0.05228 0.20079 -0.04618 0.03842 33 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 34 8 C 1S 0.30816 0.26575 0.10560 0.14540 -0.19176 35 1PX -0.08557 0.18384 0.14761 0.00134 -0.05210 36 1PY -0.16064 0.08742 0.17028 -0.11661 0.12763 37 1PZ 0.04254 -0.09418 -0.07208 -0.00368 0.02522 38 9 C 1S -0.25338 0.30968 0.09792 -0.16778 0.18873 39 1PX 0.03508 0.12679 0.06212 -0.05787 0.07495 40 1PY -0.20858 -0.13698 -0.22855 -0.06904 0.10495 41 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03904 42 10 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06184 43 11 H 1S 0.11189 -0.08052 -0.25494 -0.02145 0.06552 44 12 H 1S 0.15552 0.17755 0.05645 0.11268 -0.16631 45 13 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 46 14 C 1S 0.37824 0.26299 -0.15398 -0.11641 0.20960 47 1PX 0.01655 -0.09878 0.03093 0.14312 -0.11431 48 1PY 0.00057 0.04045 -0.18317 -0.06416 0.09306 49 1PZ -0.00078 0.05377 0.00328 -0.01971 0.09785 50 15 H 1S 0.17367 0.12867 -0.17568 -0.08341 0.13065 51 16 H 1S 0.16104 0.18874 -0.07485 -0.11663 0.17106 52 17 C 1S -0.32729 0.32717 -0.16772 0.10095 -0.24095 53 1PX -0.03949 -0.09166 0.07833 -0.16432 0.11443 54 1PY 0.00042 0.01058 0.15467 0.00906 0.03071 55 1PZ 0.01143 0.05288 -0.03181 0.01547 -0.11701 56 18 H 1S -0.12880 0.21034 -0.07593 0.10791 -0.17717 57 19 H 1S -0.14469 0.15787 -0.17706 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 S 1S 0.00361 -0.03348 0.02013 0.07738 -0.01230 2 1PX -0.01563 0.05018 -0.02915 0.20613 -0.31402 3 1PY 0.03577 0.00323 0.01829 -0.30810 -0.12392 4 1PZ -0.10652 0.12518 -0.02459 0.27357 0.02476 5 1D 0 -0.01297 0.00984 -0.00221 0.01956 0.00901 6 1D+1 -0.00109 0.00386 0.00299 -0.01030 -0.02040 7 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00240 8 1D+2 -0.00130 0.00340 0.00631 0.03314 0.04816 9 1D-2 0.00734 0.00049 -0.00742 0.03787 -0.02840 10 2 O 1S 0.03600 0.03204 -0.02087 -0.06366 -0.31546 11 1PX -0.04660 -0.01051 0.00253 0.27861 0.38453 12 1PY 0.00606 -0.00707 0.03694 -0.20123 0.17813 13 1PZ -0.05934 0.09075 -0.04090 0.17366 -0.19010 14 3 O 1S -0.01704 -0.02839 -0.01984 0.12513 0.22132 15 1PX -0.02628 0.04995 -0.03851 0.42061 -0.07965 16 1PY -0.04987 -0.03385 0.02351 0.08980 0.47027 17 1PZ -0.11509 0.14720 0.01703 0.27907 0.06454 18 4 C 1S 0.00206 0.07564 0.17456 0.00558 0.01403 19 1PX -0.00478 0.25132 0.03363 -0.08449 -0.05740 20 1PY 0.27970 0.06210 0.22374 0.04683 0.00833 21 1PZ 0.00071 -0.12404 -0.01628 -0.08628 0.08612 22 5 C 1S 0.09592 -0.01551 -0.21244 -0.01718 0.06750 23 1PX -0.11849 -0.18831 0.11581 -0.07687 0.14037 24 1PY 0.14141 -0.20249 -0.13188 -0.00398 -0.14859 25 1PZ 0.05575 0.10835 -0.04903 -0.23940 0.02313 26 6 C 1S 0.10299 -0.02735 0.21073 0.00370 0.03514 27 1PX -0.15025 -0.07586 -0.14925 -0.06066 0.17249 28 1PY -0.07303 0.27014 -0.03600 -0.01856 0.08692 29 1PZ 0.06407 0.05654 0.06073 -0.23565 0.05454 30 7 C 1S 0.00751 0.07971 -0.17719 -0.00424 0.00149 31 1PX -0.12528 0.20475 0.06595 -0.09699 -0.06565 32 1PY -0.25009 -0.18301 0.20865 0.02375 -0.07552 33 1PZ 0.05740 -0.09876 -0.03372 -0.08257 0.11039 34 8 C 1S 0.03270 -0.03113 0.18268 0.00426 -0.02844 35 1PX 0.27513 -0.12697 0.10996 0.00958 0.16909 36 1PY -0.18981 -0.27659 -0.12774 0.00343 -0.10031 37 1PZ -0.14156 0.06506 -0.05646 -0.09732 -0.02894 38 9 C 1S 0.04182 -0.02305 -0.19246 -0.01159 -0.01725 39 1PX 0.32492 -0.00224 -0.13981 0.00301 0.14045 40 1PY 0.04231 0.31659 -0.03663 -0.02908 0.02779 41 1PZ -0.16629 0.00450 0.07113 -0.09383 -0.02217 42 10 H 1S 0.17838 0.10808 0.25044 0.03102 0.00010 43 11 H 1S 0.17875 0.11331 -0.24418 -0.01021 0.07233 44 12 H 1S 0.25362 0.03097 0.21560 0.02955 0.12424 45 13 H 1S 0.25656 0.03840 -0.20746 0.01931 0.09043 46 14 C 1S -0.05903 -0.05716 0.02329 -0.05252 -0.03551 47 1PX 0.23428 -0.18033 -0.20858 -0.08215 -0.13004 48 1PY -0.11899 -0.26778 0.27718 -0.01641 0.03434 49 1PZ -0.09853 0.13155 0.08000 -0.24772 0.06107 50 15 H 1S -0.06891 -0.22919 0.17240 0.00516 -0.01022 51 16 H 1S -0.18784 0.15699 0.12322 -0.08730 0.08500 52 17 C 1S -0.07089 -0.06154 -0.02578 -0.06329 -0.01151 53 1PX 0.25879 -0.06939 0.28164 -0.06734 -0.09027 54 1PY 0.00762 0.30594 0.17537 -0.00301 -0.04045 55 1PZ -0.12399 0.06829 -0.11835 -0.26250 0.15583 56 18 H 1S -0.18726 0.13681 -0.10475 -0.11335 0.08602 57 19 H 1S -0.07757 -0.20235 -0.17717 -0.01969 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 S 1S -0.08460 -0.01278 -0.09968 -0.00941 0.04064 2 1PX 0.06166 -0.02730 -0.21436 -0.00942 0.10210 3 1PY 0.22072 -0.00732 0.14112 0.03332 -0.15831 4 1PZ 0.34472 0.01218 0.26334 0.04899 -0.03998 5 1D 0 0.02519 0.00338 0.01996 0.01325 -0.00744 6 1D+1 -0.00740 -0.00589 -0.02288 -0.00838 0.00145 7 1D-1 0.03561 -0.00643 0.02980 -0.00829 -0.01527 8 1D+2 -0.04120 0.00034 0.02529 0.00631 -0.00607 9 1D-2 -0.03920 -0.00125 -0.06339 -0.01591 0.05732 10 2 O 1S 0.08899 -0.02426 -0.14030 -0.00535 0.01100 11 1PX -0.13384 0.03736 0.13283 0.00414 0.10336 12 1PY 0.13581 0.01141 0.36542 0.06514 -0.26200 13 1PZ 0.40533 0.00888 0.15478 0.07317 -0.04537 14 3 O 1S -0.16462 0.02513 0.01462 -0.00381 0.05782 15 1PX -0.19827 -0.01106 -0.20884 -0.02433 0.17639 16 1PY -0.20199 0.03694 0.17311 0.03485 -0.02623 17 1PZ 0.33164 -0.03086 0.28038 -0.05410 -0.05889 18 4 C 1S 0.02202 -0.06570 -0.00337 -0.07176 0.04170 19 1PX -0.15982 0.05985 0.04454 -0.07654 -0.06097 20 1PY 0.09070 0.44764 -0.00644 -0.10642 0.13167 21 1PZ 0.11882 -0.02131 -0.03987 -0.00669 0.19121 22 5 C 1S 0.02506 -0.03890 -0.03185 -0.00670 -0.05852 23 1PX 0.20673 -0.13898 -0.14172 0.08174 0.13450 24 1PY -0.06150 0.03760 0.26098 -0.05180 0.17107 25 1PZ -0.04434 0.09127 0.04451 -0.11530 0.11265 26 6 C 1S 0.02191 0.05036 -0.03270 0.02936 -0.03621 27 1PX 0.19948 0.19945 -0.21619 -0.09595 0.00940 28 1PY -0.03162 -0.01131 -0.16550 0.11224 -0.15910 29 1PZ -0.06475 -0.05142 0.09516 0.05434 0.16813 30 7 C 1S 0.02207 0.06662 0.00117 0.05272 0.06196 31 1PX -0.19070 0.11512 0.05729 0.08160 -0.08318 32 1PY -0.00739 0.43538 -0.00571 -0.11332 -0.10033 33 1PZ 0.12514 -0.02583 -0.03864 -0.04609 0.21005 34 8 C 1S -0.02331 0.02696 0.03763 -0.05881 0.00801 35 1PX 0.20297 -0.22863 -0.12250 -0.10161 0.11271 36 1PY 0.01518 0.07473 0.17682 -0.02856 0.30333 37 1PZ -0.07566 0.13370 0.05222 0.03698 0.10509 38 9 C 1S -0.02296 -0.03169 0.03747 0.05231 0.02150 39 1PX 0.17134 0.28855 -0.16328 0.09458 0.01680 40 1PY -0.10718 -0.03476 -0.10612 0.05678 -0.30626 41 1PZ -0.05840 -0.13634 0.06926 -0.07942 0.14960 42 10 H 1S 0.04871 0.29749 -0.00165 -0.11611 0.09892 43 11 H 1S 0.05576 -0.28769 -0.01040 0.08338 0.13060 44 12 H 1S 0.10237 -0.16876 -0.14374 -0.08176 -0.11743 45 13 H 1S 0.09389 0.19809 -0.12680 0.12681 -0.08606 46 14 C 1S -0.02897 -0.02076 -0.01276 -0.02966 -0.03303 47 1PX -0.12099 0.11884 0.16007 0.17491 -0.02600 48 1PY 0.07115 -0.04016 -0.19328 0.42928 -0.11918 49 1PZ 0.10512 -0.05701 -0.09979 -0.26522 0.13858 50 15 H 1S 0.00426 -0.01016 -0.11657 0.35520 -0.13451 51 16 H 1S 0.11012 -0.09509 -0.11405 -0.27054 0.09134 52 17 C 1S -0.04930 0.01753 0.00553 0.03641 -0.03573 53 1PX -0.14353 -0.15049 0.23127 -0.02178 0.04188 54 1PY 0.00277 0.00556 0.08242 0.42865 0.35501 55 1PZ 0.06611 0.12162 -0.08427 0.12038 0.14598 56 18 H 1S 0.08132 0.12167 -0.09432 0.22141 0.17232 57 19 H 1S -0.00236 0.02404 -0.09944 -0.26705 -0.26892 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 1 1 S 1S 0.00297 0.01126 -0.01793 0.00771 0.00309 2 1PX 0.09536 0.01159 0.00028 0.00711 0.04668 3 1PY -0.09188 -0.04026 -0.07109 0.02439 0.05023 4 1PZ 0.17108 0.00185 0.05478 0.00541 -0.01194 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0.821419 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823306 Mulliken charges: 1 1 S 1.198139 2 O -0.633172 3 O -0.638803 4 C -0.069780 5 C -0.142545 6 C 0.204497 7 C -0.259791 8 C -0.055105 9 C -0.221138 10 H 0.143323 11 H 0.160587 12 H 0.141273 13 H 0.154486 14 C -0.089172 15 H 0.147765 16 H 0.147596 17 C -0.543437 18 H 0.178581 19 H 0.176694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.198139 2 O -0.633172 3 O -0.638803 4 C 0.073543 5 C -0.142545 6 C 0.204497 7 C -0.099205 8 C 0.086169 9 C -0.066652 14 C 0.206189 17 C -0.188161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5585 Z= -0.3803 Tot= 2.9002 N-N= 3.373158204344D+02 E-N=-6.031483785855D+02 KE=-3.430472104363D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903633 2 O -1.101677 -1.079836 3 O -1.080567 -0.893075 4 O -1.018453 -1.014053 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775895 -0.777237 9 O -0.747674 -0.660446 10 O -0.716778 -0.679375 11 O -0.636859 -0.621374 12 O -0.613535 -0.578999 13 O -0.593758 -0.609628 14 O -0.561409 -0.453682 15 O -0.544896 -0.420812 16 O -0.540173 -0.425695 17 O -0.531519 -0.525533 18 O -0.518626 -0.427111 19 O -0.513117 -0.530802 20 O -0.496814 -0.469518 21 O -0.481659 -0.445770 22 O -0.457806 -0.442641 23 O -0.443670 -0.332507 24 O -0.436215 -0.436621 25 O -0.427616 -0.277551 26 O -0.401414 -0.384036 27 O -0.380392 -0.366197 28 O -0.343877 -0.288704 29 O -0.312837 -0.335547 30 V -0.038824 -0.289055 31 V -0.013120 -0.177988 32 V 0.022818 -0.163604 33 V 0.030636 -0.238932 34 V 0.040732 -0.195672 35 V 0.088662 -0.205879 36 V 0.100920 -0.068872 37 V 0.138641 -0.214490 38 V 0.140113 -0.210253 39 V 0.156063 -0.225794 40 V 0.165489 -0.197082 41 V 0.179585 -0.216210 42 V 0.185503 -0.207824 43 V 0.189862 -0.214368 44 V 0.203148 -0.217395 45 V 0.205690 -0.239004 46 V 0.209842 -0.244569 47 V 0.210877 -0.255895 48 V 0.212360 -0.238423 49 V 0.219695 -0.221976 50 V 0.221228 -0.212582 51 V 0.222685 -0.224491 52 V 0.234454 -0.256054 53 V 0.279221 -0.063809 54 V 0.288623 -0.119638 55 V 0.294518 -0.095716 56 V 0.299862 -0.102750 57 V 0.331068 -0.035812 Total kinetic energy from orbitals=-3.430472104363D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|LH3115|20-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|S,3.8868807529,0.291544 7523,0.0237714025|O,2.6097627442,-0.1466873203,0.4882348107|O,4.442951 4614,1.6349386714,0.0230973825|C,8.0361786468,1.5754718397,0.398108385 2|C,6.789652643,1.2448670174,1.0798011075|C,6.457603882,-0.1644024893, 1.2628705386|C,7.4108967278,-1.1527962894,0.763723925|C,8.5671847523,- 0.7835572488,0.1631663705|C,8.8899711087,0.6149117654,-0.0286794655|H, 8.257037878,2.6339963437,0.2558402449|H,7.1591207093,-2.2020101345,0.9 128382362|H,9.2857609252,-1.5220177951,-0.192890981|H,9.8281480327,0.8 583200436,-0.5222395055|C,5.8871306679,2.2272385385,1.3940789559|H,6.0 175212031,3.2537980838,1.071973708|H,5.0662081041,2.0963181263,2.08965 2427|C,5.23651751,-0.5582474017,1.7484479674|H,4.64153677,0.0540135693 ,2.41815919|H,4.9545351105,-1.6018831021,1.8060382999||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0037278|RMSD=5.821e-009|RMSF=1.645e-006|Dipo le=1.1127786,0.1886539,-0.167666|PG=C01 [X(C8H8O2S1)]||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:19:14 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_afterfreeze_TSopt_test1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,3.8868807529,0.2915447523,0.0237714025 O,0,2.6097627442,-0.1466873203,0.4882348107 O,0,4.4429514614,1.6349386714,0.0230973825 C,0,8.0361786468,1.5754718397,0.3981083852 C,0,6.789652643,1.2448670174,1.0798011075 C,0,6.457603882,-0.1644024893,1.2628705386 C,0,7.4108967278,-1.1527962894,0.763723925 C,0,8.5671847523,-0.7835572488,0.1631663705 C,0,8.8899711087,0.6149117654,-0.0286794655 H,0,8.257037878,2.6339963437,0.2558402449 H,0,7.1591207093,-2.2020101345,0.9128382362 H,0,9.2857609252,-1.5220177951,-0.192890981 H,0,9.8281480327,0.8583200436,-0.5222395055 C,0,5.8871306679,2.2272385385,1.3940789559 H,0,6.0175212031,3.2537980838,1.071973708 H,0,5.0662081041,2.0963181263,2.089652427 C,0,5.23651751,-0.5582474017,1.7484479674 H,0,4.64153677,0.0540135693,2.41815919 H,0,4.9545351105,-1.6018831021,1.8060382999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4279 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4539 calculate D2E/DX2 analytically ! ! R3 R(3,14) 2.0775 calculate D2E/DX2 analytically ! ! R4 R(3,16) 2.2073 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3542 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4594 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4611 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.3718 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0893 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.448 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.7418 calculate D2E/DX2 analytically ! ! A2 A(1,3,14) 121.9369 calculate D2E/DX2 analytically ! ! A3 A(1,3,16) 107.4995 calculate D2E/DX2 analytically ! ! A4 A(5,4,9) 121.6884 calculate D2E/DX2 analytically ! ! A5 A(5,4,10) 116.9991 calculate D2E/DX2 analytically ! ! A6 A(9,4,10) 121.3093 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 118.1585 calculate D2E/DX2 analytically ! ! A8 A(4,5,14) 120.4935 calculate D2E/DX2 analytically ! ! A9 A(6,5,14) 120.9018 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 117.5121 calculate D2E/DX2 analytically ! ! A11 A(5,6,17) 121.6115 calculate D2E/DX2 analytically ! ! A12 A(7,6,17) 120.4946 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(6,7,11) 117.0023 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 121.3787 calculate D2E/DX2 analytically ! ! A16 A(7,8,9) 120.8245 calculate D2E/DX2 analytically ! ! A17 A(7,8,12) 121.5296 calculate D2E/DX2 analytically ! ! A18 A(9,8,12) 117.6459 calculate D2E/DX2 analytically ! ! A19 A(4,9,8) 120.1831 calculate D2E/DX2 analytically ! ! A20 A(4,9,13) 121.8777 calculate D2E/DX2 analytically ! ! A21 A(8,9,13) 117.9392 calculate D2E/DX2 analytically ! ! A22 A(3,14,5) 95.8594 calculate D2E/DX2 analytically ! ! A23 A(3,14,15) 99.0648 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 122.1107 calculate D2E/DX2 analytically ! ! A25 A(5,14,16) 124.0085 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.344 calculate D2E/DX2 analytically ! ! A27 A(6,17,18) 122.9937 calculate D2E/DX2 analytically ! ! A28 A(6,17,19) 121.8324 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6106 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) 104.3055 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,16) 76.3126 calculate D2E/DX2 analytically ! ! D3 D(1,3,14,5) 56.6317 calculate D2E/DX2 analytically ! ! D4 D(1,3,14,15) -179.4866 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) -1.6931 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,14) -174.0966 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) 178.9463 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,14) 6.5428 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) 1.1711 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) -178.9448 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) -179.4957 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) 0.3883 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) 0.8068 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,17) -172.131 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,7) 173.1778 calculate D2E/DX2 analytically ! ! D16 D(14,5,6,17) 0.24 calculate D2E/DX2 analytically ! ! D17 D(4,5,14,3) 110.3756 calculate D2E/DX2 analytically ! ! D18 D(4,5,14,15) 5.8161 calculate D2E/DX2 analytically ! ! D19 D(4,5,14,16) -165.2151 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,3) -61.8176 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -166.3772 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 22.5916 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) 0.5758 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,11) 179.4571 calculate D2E/DX2 analytically ! ! D25 D(17,6,7,8) 173.5964 calculate D2E/DX2 analytically ! ! D26 D(17,6,7,11) -7.5223 calculate D2E/DX2 analytically ! ! D27 D(5,6,17,18) -28.4321 calculate D2E/DX2 analytically ! ! D28 D(5,6,17,19) 174.6548 calculate D2E/DX2 analytically ! ! D29 D(7,6,17,18) 158.8381 calculate D2E/DX2 analytically ! ! D30 D(7,6,17,19) 1.9249 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) -1.1538 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,12) 178.8967 calculate D2E/DX2 analytically ! ! D33 D(11,7,8,9) -179.9863 calculate D2E/DX2 analytically ! ! D34 D(11,7,8,12) 0.0641 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.2776 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,13) -179.611 calculate D2E/DX2 analytically ! ! D37 D(12,8,9,4) -179.7709 calculate D2E/DX2 analytically ! ! D38 D(12,8,9,13) 0.3405 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 3.886881 0.291545 0.023771 2 8 0 2.609763 -0.146687 0.488235 3 8 0 4.442951 1.634939 0.023097 4 6 0 8.036179 1.575472 0.398108 5 6 0 6.789653 1.244867 1.079801 6 6 0 6.457604 -0.164402 1.262871 7 6 0 7.410897 -1.152796 0.763724 8 6 0 8.567185 -0.783557 0.163166 9 6 0 8.889971 0.614912 -0.028679 10 1 0 8.257038 2.633996 0.255840 11 1 0 7.159121 -2.202010 0.912838 12 1 0 9.285761 -1.522018 -0.192891 13 1 0 9.828148 0.858320 -0.522240 14 6 0 5.887131 2.227239 1.394079 15 1 0 6.017521 3.253798 1.071974 16 1 0 5.066208 2.096318 2.089652 17 6 0 5.236518 -0.558247 1.748448 18 1 0 4.641537 0.054014 2.418159 19 1 0 4.954535 -1.601883 1.806038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427867 0.000000 3 O 1.453933 2.598293 0.000000 4 C 4.359503 5.693851 3.613233 0.000000 5 C 3.232662 4.444981 2.603034 1.458709 0.000000 6 C 2.889961 3.925080 2.972119 2.503373 1.459387 7 C 3.879734 4.913149 4.138683 2.822782 2.496926 8 C 4.804219 6.000179 4.783100 2.429441 2.848569 9 C 5.013804 6.347303 4.562797 1.354173 2.457013 10 H 4.963790 6.299042 3.949625 1.090639 2.182157 11 H 4.209015 5.010120 4.784495 3.911975 3.470640 12 H 5.699461 6.850140 5.784966 3.391928 3.937760 13 H 5.993164 7.357730 5.468169 2.138341 3.456647 14 C 3.102524 4.146953 2.077514 2.456657 1.370536 15 H 3.796485 4.849420 2.490003 2.710323 2.152220 16 H 2.985948 3.691847 2.207254 3.457358 2.171412 17 C 2.349080 2.942339 2.901146 3.770183 2.471950 18 H 2.521710 2.809447 2.876644 4.233088 2.797094 19 H 2.810948 3.058130 3.730631 4.644823 3.463966 6 7 8 9 10 6 C 0.000000 7 C 1.461108 0.000000 8 C 2.458258 1.354256 0.000000 9 C 2.862139 2.437285 1.448003 0.000000 10 H 3.476077 3.913272 3.432849 2.135008 0.000000 11 H 2.183230 1.089255 2.134634 3.437637 5.002402 12 H 3.458444 2.136949 1.090162 2.179469 4.304891 13 H 3.948816 3.397263 2.180727 1.087670 2.495360 14 C 2.462235 3.760830 4.214585 3.693358 2.660357 15 H 3.451697 4.631910 4.860756 4.052916 2.462857 16 H 2.780361 4.220473 4.925634 4.615524 3.719322 17 C 1.371842 2.459897 3.695569 4.228736 4.641319 18 H 2.163446 3.444256 4.604045 4.934655 4.940018 19 H 2.149558 2.705884 4.052150 4.875246 5.590377 11 12 13 14 15 11 H 0.000000 12 H 2.491511 0.000000 13 H 4.306829 2.463466 0.000000 14 C 4.633335 5.303403 4.591060 0.000000 15 H 5.576237 5.923655 4.775009 1.083779 0.000000 16 H 4.923495 6.008909 5.570520 1.083917 1.811195 17 C 2.663945 4.592823 5.314674 2.882327 3.949592 18 H 3.700522 5.556103 6.016127 2.706132 3.734189 19 H 2.453193 4.770913 5.935114 3.962527 5.024583 16 17 18 19 16 H 0.000000 17 C 2.681817 0.000000 18 H 2.111698 1.085071 0.000000 19 H 3.710741 1.082592 1.792946 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.983904 -0.168552 -0.603791 2 8 0 -3.254884 -0.651400 -0.167587 3 8 0 -1.459409 1.186565 -0.553953 4 6 0 2.130412 1.197371 -0.143438 5 6 0 0.885388 0.815491 0.513764 6 6 0 0.584609 -0.606394 0.646371 7 6 0 1.565553 -1.555292 0.124663 8 6 0 2.718676 -1.139607 -0.451115 9 6 0 3.010533 0.271568 -0.592950 10 1 0 2.327839 2.264873 -0.248100 11 1 0 1.336934 -2.614433 0.236152 12 1 0 3.457745 -1.848977 -0.823972 13 1 0 3.947517 0.552919 -1.068269 14 6 0 -0.042864 1.765733 0.851048 15 1 0 0.066619 2.805235 0.564646 16 1 0 -0.867224 1.592713 1.533229 17 6 0 -0.631599 -1.044308 1.105741 18 1 0 -1.247211 -0.468689 1.789161 19 1 0 -0.889655 -2.095506 1.125630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112710 0.6908676 0.5919501 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.749036135481 -0.318517035596 -1.140999444188 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 -6.150838634013 -1.230966981784 -0.316692933853 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.757882511393 2.242283316342 -1.046820253206 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 4.025895172157 2.262703150768 -0.271058556096 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 22 - 25 1.673140238576 1.541055145722 0.970872604638 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 26 - 29 1.104750815433 -1.145919318912 1.221464133386 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 30 - 33 2.958465646709 -2.939076510332 0.235578934064 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 5.137553240076 -2.153544221964 -0.852483933921 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C9 Shell 9 SP 6 bf 38 - 41 5.689083173318 0.513189321560 -1.120512815287 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 42 - 42 4.398978609410 4.279990446741 -0.468841007257 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 43 - 43 2.526439632610 -4.940563036164 0.446262872466 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 44 - 44 6.534191141486 -3.494060846690 -1.557082276122 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 7.459725760365 1.044865098615 -2.018735981042 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -0.081000599106 3.336751509143 1.608247386795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 0.125891851076 5.301126426411 1.067025755943 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.638815220718 3.009791257946 2.897383008291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -1.193549760478 -1.973455846495 2.089546784038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -2.356887441102 -0.885694135560 3.381024851016 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.681204562290 -3.959932695175 2.127132154503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3158204344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endo_afterfreeze_TSopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778103309E-02 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 S 1S 0.62413 -0.03483 0.04121 0.03670 -0.00784 2 1PX -0.15324 0.15558 0.28711 -0.00748 -0.03910 3 1PY 0.12466 0.09541 0.32016 0.08975 0.01914 4 1PZ 0.11731 -0.01004 -0.05769 -0.04703 -0.01498 5 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 6 1D+1 -0.02965 0.01633 0.02716 -0.00320 -0.00484 7 1D-1 -0.01114 0.00665 0.01362 0.00006 0.00207 8 1D+2 0.00544 -0.02479 -0.07262 -0.01774 0.00298 9 1D-2 0.07480 -0.00617 0.00816 0.01074 0.00621 10 2 O 1S 0.47653 -0.24406 -0.49698 -0.03437 0.04954 11 1PX 0.23621 -0.07413 -0.13656 -0.01028 0.00386 12 1PY 0.11712 -0.02570 -0.02516 0.01212 0.00986 13 1PZ -0.06830 0.03243 0.05103 -0.00947 -0.00913 14 3 O 1S 0.40300 0.17229 0.59207 0.15134 0.03337 15 1PX -0.10519 0.01916 -0.04833 -0.06494 0.01665 16 1PY -0.21447 -0.04577 -0.17579 -0.05216 0.01446 17 1PZ 0.01633 0.01603 -0.00723 -0.04665 0.01550 18 4 C 1S 0.01235 0.31332 -0.14637 0.12577 0.39193 19 1PX -0.00714 -0.03505 -0.00818 0.14047 -0.02508 20 1PY -0.00487 -0.10196 0.05335 -0.09072 0.00508 21 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 22 5 C 1S 0.04703 0.38665 -0.09381 -0.29619 0.27746 23 1PX -0.02075 0.01402 -0.05370 0.17129 0.05059 24 1PY -0.01161 -0.05883 0.02785 -0.02851 0.20612 25 1PZ 0.00198 -0.02346 0.01597 -0.07352 -0.03552 26 6 C 1S 0.06749 0.38694 -0.10603 -0.27093 -0.31980 27 1PX -0.02935 0.04238 -0.05034 0.15111 0.04395 28 1PY 0.00787 0.04435 0.00588 -0.07190 0.19086 29 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00617 30 7 C 1S 0.02044 0.31353 -0.15231 0.15300 -0.36896 31 1PX -0.01011 0.00934 -0.02580 0.16206 0.04616 32 1PY 0.00878 0.11233 -0.04611 0.01500 -0.01341 33 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02224 34 8 C 1S 0.00815 0.29040 -0.16790 0.37550 -0.14892 35 1PX -0.00532 -0.08267 0.03733 -0.01594 0.09562 36 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 37 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 38 9 C 1S 0.00692 0.28448 -0.16340 0.35599 0.19452 39 1PX -0.00475 -0.10053 0.04688 -0.03778 -0.05233 40 1PY -0.00079 -0.01982 0.01452 -0.06049 0.13277 41 1PZ 0.00206 0.05062 -0.02434 0.01931 0.02718 42 10 H 1S 0.00348 0.09744 -0.04401 0.02716 0.18068 43 11 H 1S 0.00777 0.09560 -0.04690 0.04018 -0.16973 44 12 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 45 13 H 1S 0.00115 0.08086 -0.05037 0.13529 0.07827 46 14 C 1S 0.03903 0.20251 0.00421 -0.35195 0.29783 47 1PX -0.00704 0.05692 -0.03669 -0.04905 0.08986 48 1PY -0.02376 -0.08028 0.00043 0.08843 -0.01652 49 1PZ -0.00396 -0.02787 -0.00590 0.00472 -0.03659 50 15 H 1S 0.00919 0.06775 0.00091 -0.12344 0.14049 51 16 H 1S 0.03051 0.07831 0.01718 -0.15476 0.09022 52 17 C 1S 0.09248 0.17711 -0.02938 -0.29953 -0.30793 53 1PX -0.01508 0.09345 -0.01914 -0.07319 -0.10421 54 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 55 1PZ -0.02721 -0.03525 0.00459 0.01836 0.03989 56 18 H 1S 0.05520 0.06382 -0.00561 -0.13607 -0.09488 57 19 H 1S 0.03373 0.05443 -0.01883 -0.10069 -0.13832 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 1 1 S 1S -0.03711 0.01418 0.00794 0.41392 0.31698 2 1PX -0.04397 0.04526 -0.00498 0.07479 0.00702 3 1PY 0.01865 -0.04691 0.01637 -0.03752 -0.00532 4 1PZ -0.01789 0.06677 -0.02189 0.00017 -0.04348 5 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 6 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00163 7 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 8 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 9 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 10 2 O 1S 0.06762 -0.04544 0.00982 -0.41213 -0.29642 11 1PX -0.00663 0.01564 -0.00520 0.19167 0.15646 12 1PY 0.00847 -0.01254 0.00732 0.05162 0.06853 13 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 14 3 O 1S 0.05049 -0.04618 -0.03669 -0.41145 -0.30345 15 1PX 0.03124 0.04679 -0.00922 -0.08623 -0.05597 16 1PY 0.03599 0.02006 -0.03589 -0.24659 -0.16210 17 1PZ 0.03222 0.06666 -0.02040 -0.03960 0.01663 18 4 C 1S -0.29639 -0.17198 -0.28256 0.08110 -0.10916 19 1PX -0.14321 0.15735 -0.06829 -0.15534 0.19428 20 1PY 0.05004 -0.02313 -0.18796 0.05888 -0.06537 21 1PZ 0.07048 -0.08486 0.03767 0.08280 -0.10094 22 5 C 1S 0.10519 -0.20155 0.22712 0.13987 -0.15583 23 1PX -0.14443 -0.18321 -0.10339 0.08941 -0.12489 24 1PY 0.13547 0.11251 -0.28260 0.08295 -0.06002 25 1PZ 0.06294 0.08343 0.06119 -0.03757 0.06835 26 6 C 1S -0.15307 -0.16657 0.20027 -0.16261 0.13015 27 1PX 0.14890 -0.23832 0.02316 -0.05170 0.10685 28 1PY 0.04240 -0.03092 0.31806 0.09736 -0.10793 29 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07646 30 7 C 1S 0.26833 -0.20911 -0.29715 -0.04865 0.12729 31 1PX 0.17806 0.11896 0.02563 0.16422 -0.19338 32 1PY -0.03352 -0.05228 0.20079 -0.04618 0.03842 33 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 34 8 C 1S 0.30816 0.26575 0.10560 0.14540 -0.19176 35 1PX -0.08557 0.18384 0.14761 0.00134 -0.05210 36 1PY -0.16064 0.08742 0.17028 -0.11661 0.12763 37 1PZ 0.04254 -0.09418 -0.07208 -0.00368 0.02522 38 9 C 1S -0.25338 0.30968 0.09792 -0.16778 0.18873 39 1PX 0.03508 0.12679 0.06212 -0.05787 0.07495 40 1PY -0.20858 -0.13698 -0.22855 -0.06904 0.10495 41 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03904 42 10 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06184 43 11 H 1S 0.11189 -0.08052 -0.25494 -0.02145 0.06552 44 12 H 1S 0.15552 0.17755 0.05645 0.11268 -0.16631 45 13 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 46 14 C 1S 0.37824 0.26299 -0.15398 -0.11641 0.20960 47 1PX 0.01655 -0.09878 0.03093 0.14312 -0.11431 48 1PY 0.00057 0.04045 -0.18317 -0.06416 0.09306 49 1PZ -0.00078 0.05377 0.00328 -0.01971 0.09785 50 15 H 1S 0.17367 0.12867 -0.17568 -0.08341 0.13065 51 16 H 1S 0.16104 0.18874 -0.07485 -0.11663 0.17106 52 17 C 1S -0.32729 0.32717 -0.16772 0.10095 -0.24095 53 1PX -0.03949 -0.09166 0.07833 -0.16432 0.11443 54 1PY 0.00042 0.01058 0.15467 0.00906 0.03071 55 1PZ 0.01143 0.05288 -0.03181 0.01547 -0.11701 56 18 H 1S -0.12880 0.21034 -0.07593 0.10791 -0.17717 57 19 H 1S -0.14469 0.15787 -0.17706 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 S 1S 0.00361 -0.03348 0.02013 0.07738 -0.01230 2 1PX -0.01563 0.05018 -0.02915 0.20613 -0.31402 3 1PY 0.03577 0.00323 0.01829 -0.30810 -0.12392 4 1PZ -0.10652 0.12518 -0.02459 0.27357 0.02476 5 1D 0 -0.01297 0.00984 -0.00221 0.01956 0.00901 6 1D+1 -0.00109 0.00386 0.00299 -0.01030 -0.02040 7 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00240 8 1D+2 -0.00130 0.00340 0.00631 0.03314 0.04816 9 1D-2 0.00734 0.00049 -0.00742 0.03787 -0.02840 10 2 O 1S 0.03600 0.03204 -0.02087 -0.06366 -0.31546 11 1PX -0.04660 -0.01051 0.00253 0.27861 0.38453 12 1PY 0.00606 -0.00707 0.03694 -0.20123 0.17813 13 1PZ -0.05934 0.09075 -0.04090 0.17366 -0.19010 14 3 O 1S -0.01704 -0.02839 -0.01984 0.12513 0.22132 15 1PX -0.02628 0.04995 -0.03851 0.42061 -0.07965 16 1PY -0.04987 -0.03385 0.02351 0.08980 0.47027 17 1PZ -0.11509 0.14720 0.01703 0.27907 0.06454 18 4 C 1S 0.00206 0.07564 0.17456 0.00558 0.01403 19 1PX -0.00478 0.25132 0.03363 -0.08449 -0.05740 20 1PY 0.27970 0.06210 0.22374 0.04683 0.00833 21 1PZ 0.00071 -0.12404 -0.01628 -0.08628 0.08612 22 5 C 1S 0.09592 -0.01551 -0.21244 -0.01718 0.06750 23 1PX -0.11849 -0.18831 0.11581 -0.07687 0.14037 24 1PY 0.14141 -0.20249 -0.13188 -0.00398 -0.14859 25 1PZ 0.05575 0.10835 -0.04903 -0.23940 0.02313 26 6 C 1S 0.10299 -0.02735 0.21073 0.00370 0.03514 27 1PX -0.15025 -0.07586 -0.14925 -0.06066 0.17249 28 1PY -0.07303 0.27014 -0.03600 -0.01856 0.08692 29 1PZ 0.06407 0.05654 0.06073 -0.23565 0.05454 30 7 C 1S 0.00751 0.07971 -0.17719 -0.00424 0.00149 31 1PX -0.12528 0.20475 0.06595 -0.09699 -0.06565 32 1PY -0.25009 -0.18301 0.20865 0.02375 -0.07552 33 1PZ 0.05740 -0.09876 -0.03372 -0.08257 0.11039 34 8 C 1S 0.03270 -0.03113 0.18268 0.00426 -0.02844 35 1PX 0.27513 -0.12697 0.10996 0.00958 0.16909 36 1PY -0.18981 -0.27659 -0.12774 0.00343 -0.10031 37 1PZ -0.14156 0.06506 -0.05646 -0.09732 -0.02894 38 9 C 1S 0.04182 -0.02305 -0.19246 -0.01159 -0.01725 39 1PX 0.32492 -0.00224 -0.13981 0.00301 0.14045 40 1PY 0.04231 0.31659 -0.03663 -0.02908 0.02779 41 1PZ -0.16629 0.00450 0.07113 -0.09383 -0.02217 42 10 H 1S 0.17838 0.10808 0.25044 0.03102 0.00010 43 11 H 1S 0.17875 0.11332 -0.24418 -0.01021 0.07233 44 12 H 1S 0.25362 0.03097 0.21560 0.02955 0.12424 45 13 H 1S 0.25656 0.03840 -0.20746 0.01931 0.09043 46 14 C 1S -0.05903 -0.05716 0.02329 -0.05252 -0.03551 47 1PX 0.23428 -0.18033 -0.20858 -0.08215 -0.13004 48 1PY -0.11899 -0.26778 0.27718 -0.01641 0.03434 49 1PZ -0.09853 0.13155 0.08000 -0.24772 0.06107 50 15 H 1S -0.06891 -0.22919 0.17240 0.00516 -0.01022 51 16 H 1S -0.18784 0.15699 0.12322 -0.08730 0.08500 52 17 C 1S -0.07089 -0.06154 -0.02578 -0.06329 -0.01151 53 1PX 0.25879 -0.06939 0.28164 -0.06734 -0.09027 54 1PY 0.00762 0.30594 0.17537 -0.00301 -0.04045 55 1PZ -0.12399 0.06829 -0.11835 -0.26250 0.15583 56 18 H 1S -0.18726 0.13681 -0.10475 -0.11335 0.08602 57 19 H 1S -0.07757 -0.20235 -0.17717 -0.01969 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 S 1S -0.08460 -0.01278 -0.09968 -0.00941 0.04064 2 1PX 0.06166 -0.02730 -0.21436 -0.00942 0.10210 3 1PY 0.22072 -0.00732 0.14112 0.03332 -0.15831 4 1PZ 0.34472 0.01218 0.26334 0.04899 -0.03998 5 1D 0 0.02519 0.00338 0.01996 0.01325 -0.00744 6 1D+1 -0.00740 -0.00589 -0.02288 -0.00838 0.00145 7 1D-1 0.03561 -0.00643 0.02980 -0.00829 -0.01527 8 1D+2 -0.04120 0.00034 0.02529 0.00631 -0.00607 9 1D-2 -0.03920 -0.00125 -0.06339 -0.01591 0.05732 10 2 O 1S 0.08899 -0.02426 -0.14030 -0.00535 0.01100 11 1PX -0.13384 0.03736 0.13283 0.00414 0.10336 12 1PY 0.13581 0.01141 0.36542 0.06514 -0.26200 13 1PZ 0.40533 0.00888 0.15478 0.07317 -0.04537 14 3 O 1S -0.16462 0.02513 0.01462 -0.00381 0.05782 15 1PX -0.19827 -0.01106 -0.20884 -0.02433 0.17639 16 1PY -0.20199 0.03694 0.17311 0.03485 -0.02623 17 1PZ 0.33164 -0.03086 0.28038 -0.05410 -0.05889 18 4 C 1S 0.02202 -0.06570 -0.00337 -0.07176 0.04170 19 1PX -0.15982 0.05985 0.04454 -0.07654 -0.06097 20 1PY 0.09070 0.44764 -0.00644 -0.10642 0.13167 21 1PZ 0.11882 -0.02131 -0.03987 -0.00669 0.19121 22 5 C 1S 0.02506 -0.03890 -0.03185 -0.00670 -0.05852 23 1PX 0.20673 -0.13898 -0.14172 0.08174 0.13450 24 1PY -0.06150 0.03760 0.26098 -0.05180 0.17107 25 1PZ -0.04434 0.09127 0.04451 -0.11530 0.11265 26 6 C 1S 0.02191 0.05036 -0.03270 0.02936 -0.03621 27 1PX 0.19948 0.19945 -0.21619 -0.09595 0.00940 28 1PY -0.03162 -0.01131 -0.16550 0.11224 -0.15910 29 1PZ -0.06475 -0.05142 0.09516 0.05434 0.16813 30 7 C 1S 0.02207 0.06662 0.00117 0.05272 0.06196 31 1PX -0.19070 0.11512 0.05729 0.08160 -0.08318 32 1PY -0.00739 0.43538 -0.00571 -0.11332 -0.10033 33 1PZ 0.12514 -0.02583 -0.03864 -0.04609 0.21005 34 8 C 1S -0.02331 0.02696 0.03763 -0.05881 0.00801 35 1PX 0.20297 -0.22863 -0.12250 -0.10161 0.11271 36 1PY 0.01518 0.07473 0.17682 -0.02856 0.30333 37 1PZ -0.07566 0.13370 0.05222 0.03698 0.10509 38 9 C 1S -0.02296 -0.03169 0.03747 0.05231 0.02150 39 1PX 0.17134 0.28855 -0.16328 0.09458 0.01680 40 1PY -0.10718 -0.03476 -0.10612 0.05678 -0.30626 41 1PZ -0.05840 -0.13634 0.06926 -0.07942 0.14960 42 10 H 1S 0.04871 0.29749 -0.00165 -0.11611 0.09892 43 11 H 1S 0.05576 -0.28769 -0.01040 0.08338 0.13060 44 12 H 1S 0.10237 -0.16876 -0.14374 -0.08176 -0.11743 45 13 H 1S 0.09389 0.19809 -0.12680 0.12681 -0.08606 46 14 C 1S -0.02897 -0.02076 -0.01276 -0.02966 -0.03303 47 1PX -0.12099 0.11884 0.16007 0.17491 -0.02600 48 1PY 0.07115 -0.04016 -0.19328 0.42928 -0.11918 49 1PZ 0.10512 -0.05701 -0.09979 -0.26522 0.13858 50 15 H 1S 0.00426 -0.01016 -0.11657 0.35520 -0.13451 51 16 H 1S 0.11012 -0.09509 -0.11405 -0.27054 0.09134 52 17 C 1S -0.04930 0.01753 0.00553 0.03641 -0.03573 53 1PX -0.14353 -0.15049 0.23127 -0.02178 0.04188 54 1PY 0.00277 0.00556 0.08242 0.42865 0.35501 55 1PZ 0.06611 0.12162 -0.08427 0.12038 0.14598 56 18 H 1S 0.08132 0.12167 -0.09432 0.22141 0.17232 57 19 H 1S -0.00236 0.02404 -0.09944 -0.26705 -0.26892 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43621 -0.42762 1 1 S 1S 0.00297 0.01126 -0.01793 0.00771 0.00309 2 1PX 0.09536 0.01159 0.00028 0.00711 0.04668 3 1PY -0.09188 -0.04026 -0.07109 0.02439 0.05023 4 1PZ 0.17108 0.00185 0.05478 0.00541 -0.01194 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0.821419 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823306 Mulliken charges: 1 1 S 1.198139 2 O -0.633172 3 O -0.638803 4 C -0.069780 5 C -0.142545 6 C 0.204497 7 C -0.259791 8 C -0.055105 9 C -0.221138 10 H 0.143323 11 H 0.160587 12 H 0.141273 13 H 0.154486 14 C -0.089172 15 H 0.147765 16 H 0.147596 17 C -0.543437 18 H 0.178581 19 H 0.176694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.198139 2 O -0.633172 3 O -0.638803 4 C 0.073543 5 C -0.142545 6 C 0.204497 7 C -0.099205 8 C 0.086169 9 C -0.066652 14 C 0.206189 17 C -0.188161 APT charges: 1 1 S 1.399831 2 O -0.835871 3 O -0.536336 4 C 0.039172 5 C -0.430110 6 C 0.488877 7 C -0.407787 8 C 0.118576 9 C -0.438972 10 H 0.161258 11 H 0.183925 12 H 0.172898 13 H 0.201003 14 C 0.039343 15 H 0.185745 16 H 0.129421 17 C -0.885535 18 H 0.186818 19 H 0.227725 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.399831 2 O -0.835871 3 O -0.536336 4 C 0.200430 5 C -0.430110 6 C 0.488877 7 C -0.223862 8 C 0.291475 9 C -0.237968 14 C 0.354509 17 C -0.470992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5585 Z= -0.3803 Tot= 2.9002 N-N= 3.373158204344D+02 E-N=-6.031483785840D+02 KE=-3.430472104574D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903633 2 O -1.101677 -1.079836 3 O -1.080567 -0.893075 4 O -1.018453 -1.014053 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848908 -0.859794 8 O -0.775895 -0.777237 9 O -0.747674 -0.660446 10 O -0.716778 -0.679375 11 O -0.636859 -0.621374 12 O -0.613535 -0.578999 13 O -0.593758 -0.609628 14 O -0.561409 -0.453682 15 O -0.544896 -0.420812 16 O -0.540173 -0.425695 17 O -0.531519 -0.525533 18 O -0.518626 -0.427111 19 O -0.513117 -0.530802 20 O -0.496814 -0.469518 21 O -0.481659 -0.445770 22 O -0.457806 -0.442641 23 O -0.443670 -0.332507 24 O -0.436215 -0.436621 25 O -0.427616 -0.277551 26 O -0.401414 -0.384036 27 O -0.380392 -0.366197 28 O -0.343877 -0.288704 29 O -0.312837 -0.335547 30 V -0.038824 -0.289055 31 V -0.013120 -0.177988 32 V 0.022818 -0.163604 33 V 0.030636 -0.238932 34 V 0.040732 -0.195672 35 V 0.088662 -0.205879 36 V 0.100920 -0.068872 37 V 0.138641 -0.214490 38 V 0.140113 -0.210253 39 V 0.156063 -0.225794 40 V 0.165489 -0.197082 41 V 0.179585 -0.216210 42 V 0.185503 -0.207824 43 V 0.189862 -0.214368 44 V 0.203148 -0.217395 45 V 0.205690 -0.239004 46 V 0.209842 -0.244569 47 V 0.210877 -0.255895 48 V 0.212360 -0.238423 49 V 0.219695 -0.221976 50 V 0.221228 -0.212582 51 V 0.222685 -0.224491 52 V 0.234454 -0.256054 53 V 0.279221 -0.063809 54 V 0.288623 -0.119638 55 V 0.294518 -0.095716 56 V 0.299862 -0.102750 57 V 0.331068 -0.035812 Total kinetic energy from orbitals=-3.430472104574D+01 Exact polarizability: 159.962 11.122 117.258 -17.458 0.060 47.189 Approx polarizability: 127.254 14.940 106.602 -18.814 -1.835 37.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.5904 -1.6070 -0.7747 -0.4298 0.0685 0.4522 Low frequencies --- 1.1494 66.1023 96.0024 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2682434 37.4133818 41.2793018 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.5904 66.1023 96.0024 Red. masses -- 7.2542 7.5120 5.8485 Frc consts -- 0.5283 0.0193 0.0318 IR Inten -- 33.3467 3.0367 0.9181 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.04 0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 2 8 0.02 0.05 0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 3 8 0.23 0.06 0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 4 6 -0.05 -0.01 0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 5 6 -0.02 -0.06 -0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 6 6 0.00 0.02 -0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 7 6 -0.02 0.02 0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 8 6 0.01 0.02 0.01 0.11 0.05 0.03 0.22 -0.02 0.22 9 6 -0.01 -0.01 0.02 0.16 0.06 0.21 0.11 -0.02 0.03 10 1 -0.05 -0.01 0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 11 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 12 1 0.00 0.00 0.03 0.14 0.08 0.04 0.34 -0.01 0.43 13 1 0.00 0.03 0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 6 -0.31 -0.10 -0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 15 1 -0.39 -0.14 -0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 16 1 0.02 -0.04 0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 17 6 -0.20 0.08 -0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 18 1 0.04 -0.06 0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 19 1 -0.14 0.06 -0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7713 158.3408 218.2845 Red. masses -- 4.9991 13.1335 5.5485 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9403 6.9548 38.8115 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 -0.06 0.11 0.14 -0.18 0.01 0.13 0.06 2 8 -0.03 0.25 0.04 0.47 -0.23 0.49 0.04 0.00 -0.08 3 8 0.16 -0.04 -0.10 -0.12 0.22 -0.12 -0.04 0.13 -0.09 4 6 -0.17 0.01 -0.11 -0.11 -0.04 -0.02 -0.06 -0.03 0.03 5 6 -0.06 -0.06 0.06 -0.11 -0.03 -0.01 -0.09 -0.09 -0.07 6 6 0.03 -0.08 0.08 -0.10 -0.04 -0.05 0.05 -0.10 0.06 7 6 0.13 -0.02 0.16 -0.07 -0.05 0.03 0.03 -0.05 -0.09 8 6 0.04 0.05 0.04 -0.05 -0.05 0.08 0.02 0.01 -0.06 9 6 -0.14 0.07 -0.16 -0.09 -0.05 0.04 0.03 0.02 0.10 10 1 -0.29 0.02 -0.22 -0.12 -0.04 -0.06 -0.09 -0.02 0.07 11 1 0.27 -0.04 0.32 -0.07 -0.05 0.05 0.02 -0.06 -0.21 12 1 0.11 0.09 0.08 0.00 -0.05 0.16 0.01 0.05 -0.16 13 1 -0.24 0.12 -0.33 -0.08 -0.04 0.04 0.08 0.08 0.25 14 6 -0.07 -0.10 0.12 -0.07 -0.03 0.05 -0.18 -0.11 -0.22 15 1 -0.11 -0.09 0.17 -0.04 -0.01 0.13 -0.22 -0.13 -0.33 16 1 -0.06 -0.16 0.12 -0.11 -0.06 0.00 -0.12 -0.06 -0.13 17 6 0.03 -0.14 0.02 -0.11 -0.04 -0.13 0.18 -0.13 0.32 18 1 -0.06 -0.17 -0.05 -0.17 -0.08 -0.15 0.15 -0.08 0.22 19 1 0.07 -0.15 -0.02 -0.16 -0.04 -0.20 0.18 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2810 291.7965 303.9875 Red. masses -- 3.7027 10.5502 10.8879 Frc consts -- 0.1249 0.5293 0.5928 IR Inten -- 8.2937 42.1495 109.5606 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 -0.25 0.13 -0.20 2 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 0.01 -0.22 0.09 3 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 0.47 -0.19 0.20 4 6 0.12 -0.01 0.19 -0.03 0.00 0.01 -0.01 0.03 -0.07 5 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 0.04 0.01 -0.02 6 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 0.01 0.03 0.03 7 6 0.12 0.00 0.18 0.00 0.00 0.01 -0.04 0.02 -0.05 8 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 -0.01 0.02 0.01 9 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 0.04 0.02 0.04 10 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 -0.05 0.03 -0.16 11 1 0.22 0.00 0.38 0.04 0.00 0.04 -0.10 0.03 -0.16 12 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 -0.02 0.02 0.00 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 0.08 0.00 0.11 14 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 -0.05 -0.07 0.01 15 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 -0.19 -0.07 -0.04 16 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 0.14 -0.14 0.24 17 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 0.05 0.12 0.18 18 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 0.02 0.30 -0.02 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 -0.03 0.15 0.34 10 11 12 A A A Frequencies -- 348.0489 419.6459 436.5534 Red. masses -- 2.7376 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6026 4.4535 8.3234 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 2 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 3 8 0.05 -0.04 0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 4 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 5 6 -0.06 0.02 0.02 0.00 0.15 -0.06 0.08 0.07 0.14 6 6 -0.05 0.01 0.04 0.06 0.15 0.03 0.03 0.07 -0.01 7 6 -0.03 0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 8 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 9 6 -0.02 0.01 0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 10 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 11 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 12 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 13 1 -0.01 0.01 0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 15 1 0.29 0.14 -0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 16 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 17 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 18 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 19 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2600 489.3942 558.2136 Red. masses -- 2.8238 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6082 0.5119 1.3802 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 2 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 4 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 5 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 6 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 7 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 8 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 9 6 0.07 0.01 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 10 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 11 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 12 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.05 13 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 14 6 0.03 -0.03 -0.02 0.07 -0.20 -0.04 0.12 -0.08 -0.09 15 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 16 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 17 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 0.15 0.00 -0.09 18 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 19 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 16 17 18 A A A Frequencies -- 707.5437 712.6832 747.4889 Red. masses -- 1.4208 1.7281 1.1258 Frc consts -- 0.4191 0.5172 0.3706 IR Inten -- 21.3608 0.7023 7.5414 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 0.01 -0.01 4 6 0.01 0.00 -0.02 0.02 0.00 0.03 0.01 0.00 0.01 5 6 0.05 0.01 0.11 -0.07 0.00 -0.13 0.02 0.01 0.05 6 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 -0.03 0.00 -0.05 7 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 8 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 0.01 9 6 0.03 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.01 10 1 -0.17 0.00 -0.37 0.04 0.00 0.09 -0.05 0.00 -0.10 11 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 -0.04 0.01 -0.08 12 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 -0.05 0.00 -0.09 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 -0.05 -0.01 -0.10 14 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 0.01 15 1 0.31 0.08 0.43 0.23 0.11 0.45 -0.15 -0.05 -0.24 16 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 0.13 0.04 0.18 17 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 -0.29 0.19 -0.47 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 0.28 -0.09 0.62 19 20 21 A A A Frequencies -- 813.7911 822.3770 855.4574 Red. masses -- 1.2854 5.2322 2.8850 Frc consts -- 0.5015 2.0849 1.2439 IR Inten -- 51.7214 5.3783 28.5985 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 3 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 -0.12 0.03 4 6 0.03 0.02 0.06 -0.03 0.22 -0.01 0.11 0.10 -0.05 5 6 -0.01 0.00 -0.05 0.11 -0.02 -0.04 -0.01 0.13 0.02 6 6 -0.03 0.00 -0.05 -0.09 0.04 0.07 -0.07 -0.11 0.04 7 6 0.04 0.01 0.05 0.09 0.19 -0.07 0.06 -0.14 -0.04 8 6 0.04 -0.02 0.03 0.21 -0.22 -0.12 0.04 -0.04 -0.02 9 6 0.00 -0.01 0.07 -0.29 -0.09 0.12 0.05 0.01 -0.02 10 1 -0.14 0.01 -0.29 0.14 0.17 0.01 0.18 0.08 -0.14 11 1 -0.11 0.01 -0.21 0.00 0.21 0.10 0.17 -0.16 -0.04 12 1 -0.21 0.00 -0.47 0.33 -0.12 0.01 0.12 0.05 -0.04 13 1 -0.30 0.00 -0.53 -0.19 0.03 0.31 0.08 -0.11 -0.05 14 6 0.02 0.01 0.01 0.11 -0.10 -0.07 -0.07 0.12 0.01 15 1 -0.09 -0.01 -0.08 0.08 -0.06 0.07 -0.50 0.13 -0.03 16 1 0.15 -0.02 0.17 0.09 -0.25 -0.12 -0.13 -0.14 -0.11 17 6 -0.01 -0.01 0.03 -0.14 -0.01 0.06 -0.11 -0.09 0.04 18 1 0.15 -0.08 0.24 -0.34 -0.16 -0.01 -0.10 0.18 -0.15 19 1 -0.11 0.01 -0.15 0.04 -0.06 0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3677 897.8441 945.4715 Red. masses -- 4.4501 1.6013 1.5383 Frc consts -- 2.0926 0.7605 0.8102 IR Inten -- 84.2648 16.4023 6.3026 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 2 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 0.01 0.01 0.00 3 8 0.10 0.29 -0.03 0.02 0.05 -0.01 -0.01 -0.02 0.00 4 6 0.06 0.09 -0.07 0.04 0.00 0.07 0.03 0.04 -0.05 5 6 0.04 0.06 0.05 -0.03 0.00 -0.06 -0.02 0.00 0.01 6 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 -0.03 0.02 -0.02 7 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 0.02 -0.10 -0.03 8 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 0.03 -0.02 0.01 9 6 0.01 0.00 -0.07 0.04 0.00 0.06 0.04 0.02 0.00 10 1 0.25 0.07 0.09 -0.22 0.00 -0.42 0.10 0.04 0.12 11 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 0.08 -0.09 0.02 12 1 0.08 0.06 -0.08 0.20 0.03 0.33 0.02 0.06 -0.18 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 0.01 -0.03 -0.11 14 6 -0.06 0.11 0.02 0.00 0.03 0.00 -0.06 -0.04 0.06 15 1 0.05 0.17 0.30 -0.03 0.06 0.10 0.23 -0.12 -0.20 16 1 0.05 0.10 0.16 0.08 -0.04 0.08 -0.17 0.38 -0.02 17 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 -0.05 0.11 0.05 18 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 -0.46 -0.40 0.05 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 0.42 -0.05 -0.18 25 26 27 A A A Frequencies -- 955.6378 962.5817 985.6931 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0092 1.4704 3.7755 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 3 8 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 4 6 -0.03 -0.08 0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 5 6 0.03 0.01 0.01 0.03 0.01 0.04 0.01 0.00 0.02 6 6 -0.03 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 7 6 0.04 -0.08 0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 8 6 0.00 0.02 -0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 9 6 -0.03 0.02 -0.05 0.02 0.00 0.07 0.06 0.00 0.12 10 1 -0.21 -0.06 -0.17 0.23 -0.03 0.55 0.13 -0.01 0.28 11 1 -0.04 -0.08 -0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 12 1 0.10 0.11 0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 13 1 0.10 0.15 0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 6 0.06 0.06 -0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 15 1 -0.34 0.14 0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 16 1 0.21 -0.45 0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 17 6 -0.02 0.08 0.03 0.00 0.01 0.00 -0.01 0.01 0.00 18 1 -0.26 -0.27 0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 19 1 0.30 -0.04 -0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5438 1058.0237 1106.3679 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5198 19.8550 4.0107 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 3 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 6 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 7 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 8 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 9 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 10 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 11 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 12 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 15 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 16 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 17 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 18 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9196 1178.5445 1194.4459 Red. masses -- 1.3700 11.5544 1.0587 Frc consts -- 1.0991 9.4556 0.8900 IR Inten -- 11.9768 266.7488 1.8179 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 2 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 3 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 5 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 6 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 7 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 8 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 11 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 12 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 15 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 16 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 17 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 18 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4426 1301.9213 1322.5839 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0047 27.1102 23.0312 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 -0.03 -0.03 0.02 0.04 0.00 -0.02 5 6 0.06 0.07 -0.04 0.03 0.04 -0.02 0.04 -0.03 -0.02 6 6 -0.04 0.10 0.03 0.05 0.03 -0.02 0.03 -0.06 -0.02 7 6 -0.01 -0.03 0.01 0.03 -0.02 -0.01 -0.02 0.04 0.01 8 6 -0.01 -0.03 0.00 0.00 0.04 0.00 -0.02 0.02 0.01 9 6 -0.01 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.06 0.01 10 1 -0.57 0.11 0.29 -0.12 0.00 0.06 -0.21 0.05 0.11 11 1 0.60 -0.19 -0.30 -0.06 0.01 0.03 -0.07 0.05 0.04 12 1 0.05 0.05 -0.03 -0.13 -0.15 0.06 0.08 0.14 -0.04 13 1 -0.03 0.08 0.02 0.02 -0.16 -0.01 -0.08 0.23 0.04 14 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 15 1 0.10 -0.04 -0.03 0.15 -0.04 -0.09 -0.52 0.14 0.33 16 1 -0.01 0.08 0.01 0.01 -0.09 -0.01 -0.12 0.61 -0.01 17 6 -0.01 -0.03 0.00 0.03 0.00 -0.01 0.02 0.02 0.00 18 1 0.11 0.13 -0.01 -0.33 -0.51 0.10 -0.11 -0.16 0.02 19 1 -0.05 -0.01 0.00 -0.57 0.16 0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6761 1382.1744 1448.0955 Red. masses -- 1.9048 1.9547 6.5212 Frc consts -- 2.0748 2.2001 8.0570 IR Inten -- 7.2040 14.5299 16.7505 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 5 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 6 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 7 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 8 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 9 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 10 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 11 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 12 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 15 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 16 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 17 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 18 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7173 1651.0908 1658.8071 Red. masses -- 8.3358 9.6259 9.8552 Frc consts -- 12.1479 15.4609 15.9775 IR Inten -- 140.3352 98.4319 18.0983 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 5 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 6 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 7 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 8 6 -0.10 -0.04 0.05 -0.04 0.00 0.02 -0.35 -0.24 0.17 9 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 10 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 11 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.04 12 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 14 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 15 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 16 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 17 6 0.20 0.14 -0.14 -0.32 -0.12 0.14 -0.18 -0.06 0.08 18 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2729 2707.7533 2709.9328 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6841 34.8122 63.6154 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 11 1 -0.04 0.18 0.02 0.00 -0.01 0.00 0.01 0.05 -0.01 12 1 0.02 0.27 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 -0.01 -0.01 0.01 15 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 0.09 -0.02 16 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 0.08 0.01 -0.07 17 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.07 0.04 18 1 0.02 0.01 0.01 -0.07 0.06 0.07 0.49 -0.40 -0.53 19 1 0.00 0.02 0.00 0.02 0.07 0.00 -0.16 -0.52 0.03 46 47 48 A A A Frequencies -- 2743.8978 2746.8371 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5700 50.2000 71.8388 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 8 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 9 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 10 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 11 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 12 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 16 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2209 2765.5650 2776.0093 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1342 209.4482 112.0087 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 8 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 9 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 10 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 11 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 12 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 14 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 15 1 0.07 0.70 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 16 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 17 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 18 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 19 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.313772612.282193048.80624 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01127 0.69087 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.7 (Joules/Mol) 82.76786 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.13 155.06 227.82 314.06 (Kelvin) 344.27 419.83 437.37 500.76 603.78 628.10 644.95 704.13 803.14 1018.00 1025.39 1075.47 1170.86 1183.22 1230.81 1285.36 1291.80 1360.32 1374.95 1384.94 1418.19 1497.11 1522.26 1591.81 1678.93 1695.66 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.79 2375.55 2386.65 2495.23 3895.85 3898.98 3947.85 3952.08 3965.98 3972.78 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856970D-44 -44.067035 -101.468097 Total V=0 0.400085D+17 16.602152 38.227869 Vib (Bot) 0.104606D-57 -57.980442 -133.504902 Vib (Bot) 1 0.312166D+01 0.494385 1.138365 Vib (Bot) 2 0.213935D+01 0.330283 0.760504 Vib (Bot) 3 0.190132D+01 0.279056 0.642549 Vib (Bot) 4 0.127742D+01 0.106335 0.244845 Vib (Bot) 5 0.906824D+00 -0.042477 -0.097807 Vib (Bot) 6 0.819727D+00 -0.086331 -0.198784 Vib (Bot) 7 0.654722D+00 -0.183943 -0.423545 Vib (Bot) 8 0.624196D+00 -0.204679 -0.471290 Vib (Bot) 9 0.530767D+00 -0.275096 -0.633433 Vib (Bot) 10 0.418536D+00 -0.378267 -0.870992 Vib (Bot) 11 0.397075D+00 -0.401128 -0.923630 Vib (Bot) 12 0.383102D+00 -0.416686 -0.959454 Vib (Bot) 13 0.338978D+00 -0.469829 -1.081821 Vib (Bot) 14 0.278913D+00 -0.554532 -1.276857 Vib (V=0) 0.488365D+03 2.688745 6.191064 Vib (V=0) 1 0.366145D+01 0.563653 1.297859 Vib (V=0) 2 0.269701D+01 0.430882 0.992142 Vib (V=0) 3 0.246597D+01 0.391987 0.902584 Vib (V=0) 4 0.187179D+01 0.272257 0.626896 Vib (V=0) 5 0.153553D+01 0.186259 0.428878 Vib (V=0) 6 0.146018D+01 0.164407 0.378562 Vib (V=0) 7 0.132381D+01 0.121825 0.280513 Vib (V=0) 8 0.129976D+01 0.113864 0.262182 Vib (V=0) 9 0.122919D+01 0.089618 0.206353 Vib (V=0) 10 0.115205D+01 0.061472 0.141545 Vib (V=0) 11 0.113849D+01 0.056329 0.129702 Vib (V=0) 12 0.112989D+01 0.053038 0.122124 Vib (V=0) 13 0.110407D+01 0.042998 0.099007 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956959D+06 5.980894 13.771516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002008 -0.000003647 -0.000001601 2 8 -0.000002386 -0.000000048 0.000000389 3 8 0.000004809 0.000002829 0.000002840 4 6 -0.000000775 0.000000830 0.000000107 5 6 -0.000000381 -0.000001574 0.000002408 6 6 0.000006097 0.000000783 -0.000001897 7 6 -0.000001073 0.000000217 0.000000449 8 6 0.000000546 0.000000712 -0.000000650 9 6 0.000000108 -0.000000813 -0.000000059 10 1 0.000000059 0.000000046 0.000000118 11 1 0.000000228 -0.000000035 0.000000325 12 1 0.000000059 -0.000000028 0.000000056 13 1 0.000000005 0.000000014 -0.000000069 14 6 -0.000002613 0.000000962 -0.000001953 15 1 0.000000778 -0.000000740 -0.000001000 16 1 -0.000000397 0.000000924 0.000000426 17 6 -0.000003092 0.000000095 -0.000002230 18 1 0.000000408 -0.000000093 0.000002232 19 1 -0.000000374 -0.000000433 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001646 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005501 RMS 0.000001489 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04658 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27429 0.27738 0.28040 Eigenvalues --- 0.30880 0.40265 0.41083 0.43440 0.45177 Eigenvalues --- 0.49210 0.62200 0.64062 0.67297 0.70976 Eigenvalues --- 0.92286 Eigenvectors required to have negative eigenvalues: R3 D27 D22 D29 D19 1 -0.69497 -0.31196 0.28436 -0.25505 0.24060 R4 R2 A1 R11 R9 1 -0.16527 0.16032 -0.14720 0.12459 0.11187 Angle between quadratic step and forces= 77.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R2 2.74754 0.00001 0.00000 -0.00001 -0.00001 2.74753 R3 3.92593 0.00000 0.00000 0.00009 0.00009 3.92602 R4 4.17111 0.00000 0.00000 0.00001 0.00001 4.17112 R5 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R6 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R9 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R10 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R11 2.59241 0.00000 0.00000 0.00000 0.00000 2.59240 R12 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R13 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R14 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R20 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 A2 2.12820 0.00001 0.00000 0.00003 0.00003 2.12823 A3 1.87622 0.00000 0.00000 0.00002 0.00002 1.87624 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A6 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A7 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10301 0.00000 0.00000 -0.00002 -0.00002 2.10299 A9 2.11013 0.00000 0.00000 0.00002 0.00002 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A12 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A20 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A21 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A22 1.67306 0.00000 0.00000 -0.00002 -0.00002 1.67305 A23 1.72901 0.00000 0.00000 0.00002 0.00002 1.72903 A24 2.13123 0.00000 0.00000 -0.00002 -0.00002 2.13122 A25 2.16436 0.00000 0.00000 0.00002 0.00002 2.16438 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.12638 0.00000 0.00000 0.00001 0.00001 2.12638 A29 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 D1 1.82047 0.00000 0.00000 -0.00006 -0.00006 1.82041 D2 1.33191 0.00000 0.00000 -0.00005 -0.00005 1.33185 D3 0.98841 0.00000 0.00000 0.00004 0.00004 0.98845 D4 -3.13263 0.00000 0.00000 0.00003 0.00003 -3.13261 D5 -0.02955 0.00000 0.00000 0.00002 0.00002 -0.02953 D6 -3.03856 0.00000 0.00000 0.00004 0.00004 -3.03852 D7 3.12320 0.00000 0.00000 0.00002 0.00002 3.12322 D8 0.11419 0.00000 0.00000 0.00004 0.00004 0.11423 D9 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D10 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D11 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D12 0.00678 0.00000 0.00000 -0.00001 -0.00001 0.00677 D13 0.01408 0.00000 0.00000 -0.00001 -0.00001 0.01407 D14 -3.00425 0.00000 0.00000 -0.00001 -0.00001 -3.00427 D15 3.02252 0.00000 0.00000 -0.00003 -0.00003 3.02249 D16 0.00419 0.00000 0.00000 -0.00004 -0.00004 0.00415 D17 1.92642 0.00000 0.00000 0.00001 0.00001 1.92643 D18 0.10151 0.00000 0.00000 0.00000 0.00000 0.10151 D19 -2.88355 0.00000 0.00000 -0.00004 -0.00004 -2.88359 D20 -1.07892 0.00000 0.00000 0.00003 0.00003 -1.07889 D21 -2.90383 0.00000 0.00000 0.00003 0.00003 -2.90380 D22 0.39430 0.00000 0.00000 -0.00002 -0.00002 0.39428 D23 0.01005 0.00000 0.00000 0.00000 0.00000 0.01004 D24 3.13212 0.00000 0.00000 -0.00001 -0.00001 3.13211 D25 3.02983 0.00000 0.00000 0.00000 0.00000 3.02983 D26 -0.13129 0.00000 0.00000 -0.00001 -0.00001 -0.13130 D27 -0.49623 0.00000 0.00000 0.00001 0.00001 -0.49622 D28 3.04830 0.00000 0.00000 0.00000 0.00000 3.04830 D29 2.77225 0.00000 0.00000 0.00001 0.00001 2.77225 D30 0.03360 0.00000 0.00000 -0.00001 -0.00001 0.03359 D31 -0.02014 0.00000 0.00000 0.00001 0.00001 -0.02013 D32 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D33 -3.14135 0.00000 0.00000 0.00002 0.00002 -3.14134 D34 0.00112 0.00000 0.00000 0.00001 0.00001 0.00113 D35 0.00484 0.00000 0.00000 0.00000 0.00000 0.00484 D36 -3.13480 0.00000 0.00000 0.00000 0.00000 -3.13481 D37 -3.13759 0.00000 0.00000 0.00001 0.00001 -3.13759 D38 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.701682D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4279 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4539 -DE/DX = 0.0 ! ! R3 R(3,14) 2.0775 -DE/DX = 0.0 ! ! R4 R(3,16) 2.2073 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3542 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0906 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4594 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4611 -DE/DX = 0.0 ! ! R11 R(6,17) 1.3718 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3543 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0893 -DE/DX = 0.0 ! ! R14 R(8,9) 1.448 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0902 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.7418 -DE/DX = 0.0 ! ! A2 A(1,3,14) 121.9369 -DE/DX = 0.0 ! ! A3 A(1,3,16) 107.4995 -DE/DX = 0.0 ! ! A4 A(5,4,9) 121.6884 -DE/DX = 0.0 ! ! A5 A(5,4,10) 116.9991 -DE/DX = 0.0 ! ! A6 A(9,4,10) 121.3093 -DE/DX = 0.0 ! ! A7 A(4,5,6) 118.1585 -DE/DX = 0.0 ! ! A8 A(4,5,14) 120.4935 -DE/DX = 0.0 ! ! A9 A(6,5,14) 120.9018 -DE/DX = 0.0 ! ! A10 A(5,6,7) 117.5121 -DE/DX = 0.0 ! ! A11 A(5,6,17) 121.6115 -DE/DX = 0.0 ! ! A12 A(7,6,17) 120.4946 -DE/DX = 0.0 ! ! A13 A(6,7,8) 121.6094 -DE/DX = 0.0 ! ! A14 A(6,7,11) 117.0023 -DE/DX = 0.0 ! ! A15 A(8,7,11) 121.3787 -DE/DX = 0.0 ! ! A16 A(7,8,9) 120.8245 -DE/DX = 0.0 ! ! A17 A(7,8,12) 121.5296 -DE/DX = 0.0 ! ! A18 A(9,8,12) 117.6459 -DE/DX = 0.0 ! ! A19 A(4,9,8) 120.1831 -DE/DX = 0.0 ! ! A20 A(4,9,13) 121.8777 -DE/DX = 0.0 ! ! A21 A(8,9,13) 117.9392 -DE/DX = 0.0 ! ! A22 A(3,14,5) 95.8594 -DE/DX = 0.0 ! ! A23 A(3,14,15) 99.0648 -DE/DX = 0.0 ! ! A24 A(5,14,15) 122.1107 -DE/DX = 0.0 ! ! A25 A(5,14,16) 124.0085 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.344 -DE/DX = 0.0 ! ! A27 A(6,17,18) 122.9937 -DE/DX = 0.0 ! ! A28 A(6,17,19) 121.8324 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6106 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) 104.3055 -DE/DX = 0.0 ! ! D2 D(2,1,3,16) 76.3126 -DE/DX = 0.0 ! ! D3 D(1,3,14,5) 56.6317 -DE/DX = 0.0 ! ! D4 D(1,3,14,15) -179.4866 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) -1.6931 -DE/DX = 0.0 ! ! D6 D(9,4,5,14) -174.0966 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) 178.9463 -DE/DX = 0.0 ! ! D8 D(10,4,5,14) 6.5428 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) 1.1711 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) -178.9448 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) -179.4957 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) 0.3883 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) 0.8068 -DE/DX = 0.0 ! ! D14 D(4,5,6,17) -172.131 -DE/DX = 0.0 ! ! D15 D(14,5,6,7) 173.1778 -DE/DX = 0.0 ! ! D16 D(14,5,6,17) 0.24 -DE/DX = 0.0 ! ! D17 D(4,5,14,3) 110.3756 -DE/DX = 0.0 ! ! D18 D(4,5,14,15) 5.8161 -DE/DX = 0.0 ! ! D19 D(4,5,14,16) -165.2151 -DE/DX = 0.0 ! ! D20 D(6,5,14,3) -61.8176 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -166.3772 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 22.5916 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.5758 -DE/DX = 0.0 ! ! D24 D(5,6,7,11) 179.4571 -DE/DX = 0.0 ! ! D25 D(17,6,7,8) 173.5964 -DE/DX = 0.0 ! ! D26 D(17,6,7,11) -7.5223 -DE/DX = 0.0 ! ! D27 D(5,6,17,18) -28.4321 -DE/DX = 0.0 ! ! D28 D(5,6,17,19) 174.6548 -DE/DX = 0.0 ! ! D29 D(7,6,17,18) 158.8381 -DE/DX = 0.0 ! ! D30 D(7,6,17,19) 1.9249 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) -1.1538 -DE/DX = 0.0 ! ! D32 D(6,7,8,12) 178.8967 -DE/DX = 0.0 ! ! D33 D(11,7,8,9) -179.9863 -DE/DX = 0.0 ! ! D34 D(11,7,8,12) 0.0641 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.2776 -DE/DX = 0.0 ! ! D36 D(7,8,9,13) -179.611 -DE/DX = 0.0 ! ! D37 D(12,8,9,4) -179.7709 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:19:18 2018.