Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6808. 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 03-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\chelat_ts_01_opt _pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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; ---------------- chelat_ts_01_pm6 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.29517 0.33095 0. O 1.01405 0.33319 -0.56179 O -0.69986 0.32437 1.36393 C -4.94525 1.05315 0.07308 C -3.90379 1.74675 -0.44083 C -2.75683 1.0695 -1.04118 C -2.75425 -0.39763 -1.0466 C -3.89809 -1.08373 -0.4507 C -4.94216 -0.39794 0.06841 H -1.52625 2.81683 -1.19148 H -5.80958 1.55541 0.50658 H -3.88898 2.83666 -0.43888 C -1.63341 1.75863 -1.40179 C -1.62786 -1.07962 -1.41217 H -3.8787 -2.17354 -0.45626 H -5.80401 -0.90662 0.49931 H -0.91108 1.42136 -2.1385 H -0.90819 -0.73393 -2.14813 H -1.51674 -2.13907 -1.21094 Add virtual bond connecting atoms C13 and S1 Dist= 4.55D+00. Add virtual bond connecting atoms C14 and S1 Dist= 4.54D+00. Add virtual bond connecting atoms H17 and S1 Dist= 4.68D+00. Add virtual bond connecting atoms H18 and S1 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4247 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4227 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.4071 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.4 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.4782 calculate D2E/DX2 analytically ! ! R6 R(1,18) 2.4747 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3527 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.4511 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.461 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4671 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.3664 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4609 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.3666 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3527 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.09 calculate D2E/DX2 analytically ! ! R18 R(9,16) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(10,13) 1.0842 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0855 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.0858 calculate D2E/DX2 analytically ! ! R22 R(14,19) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.7503 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 106.28 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 106.2122 calculate D2E/DX2 analytically ! ! A4 A(2,1,17) 83.5362 calculate D2E/DX2 analytically ! ! A5 A(2,1,18) 83.4557 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 113.7589 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 113.7922 calculate D2E/DX2 analytically ! ! A8 A(3,1,17) 139.3413 calculate D2E/DX2 analytically ! ! A9 A(3,1,18) 139.4388 calculate D2E/DX2 analytically ! ! A10 A(13,1,14) 72.3753 calculate D2E/DX2 analytically ! ! A11 A(13,1,18) 67.17 calculate D2E/DX2 analytically ! ! A12 A(14,1,17) 67.2229 calculate D2E/DX2 analytically ! ! A13 A(17,1,18) 51.5909 calculate D2E/DX2 analytically ! ! A14 A(5,4,9) 120.6558 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.7037 calculate D2E/DX2 analytically ! ! A16 A(9,4,11) 117.64 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 121.5225 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 121.4986 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 116.973 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 117.8035 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.3391 calculate D2E/DX2 analytically ! ! A22 A(7,6,13) 120.127 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 117.8237 calculate D2E/DX2 analytically ! ! A24 A(6,7,14) 120.0984 calculate D2E/DX2 analytically ! ! A25 A(8,7,14) 121.3396 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 121.5177 calculate D2E/DX2 analytically ! ! A27 A(7,8,15) 116.9713 calculate D2E/DX2 analytically ! ! A28 A(9,8,15) 121.5053 calculate D2E/DX2 analytically ! ! A29 A(4,9,8) 120.6535 calculate D2E/DX2 analytically ! ! A30 A(4,9,16) 117.6386 calculate D2E/DX2 analytically ! ! A31 A(8,9,16) 121.7075 calculate D2E/DX2 analytically ! ! A32 A(1,13,6) 90.2449 calculate D2E/DX2 analytically ! ! A33 A(1,13,10) 114.266 calculate D2E/DX2 analytically ! ! A34 A(6,13,10) 121.4879 calculate D2E/DX2 analytically ! ! A35 A(6,13,17) 124.7179 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 111.6624 calculate D2E/DX2 analytically ! ! A37 A(1,14,7) 90.4001 calculate D2E/DX2 analytically ! ! A38 A(1,14,19) 114.0943 calculate D2E/DX2 analytically ! ! A39 A(7,14,18) 124.6614 calculate D2E/DX2 analytically ! ! A40 A(7,14,19) 121.5025 calculate D2E/DX2 analytically ! ! A41 A(18,14,19) 111.6533 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,6) 153.5246 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,10) -81.3848 calculate D2E/DX2 analytically ! ! D3 D(3,1,13,6) -57.5612 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,10) 67.5294 calculate D2E/DX2 analytically ! ! D5 D(14,1,13,6) 51.2614 calculate D2E/DX2 analytically ! ! D6 D(14,1,13,10) 176.352 calculate D2E/DX2 analytically ! ! D7 D(18,1,13,6) 78.1067 calculate D2E/DX2 analytically ! ! D8 D(18,1,13,10) -156.8027 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,7) -153.6183 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,19) 81.2439 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,7) 57.5151 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,19) -67.6227 calculate D2E/DX2 analytically ! ! D13 D(13,1,14,7) -51.2644 calculate D2E/DX2 analytically ! ! D14 D(13,1,14,19) -176.4022 calculate D2E/DX2 analytically ! ! D15 D(17,1,14,7) -78.0509 calculate D2E/DX2 analytically ! ! D16 D(17,1,14,19) 156.8114 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 1.2894 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,12) -179.618 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) -178.9693 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,12) 0.1233 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) -0.041 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,16) 179.709 calculate D2E/DX2 analytically ! ! D23 D(11,4,9,8) -179.7925 calculate D2E/DX2 analytically ! ! D24 D(11,4,9,16) -0.0425 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) -1.2152 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,13) -171.4328 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,7) 179.6529 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,13) 9.4353 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) -0.0384 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,14) -170.3273 calculate D2E/DX2 analytically ! ! D31 D(13,6,7,8) 170.3027 calculate D2E/DX2 analytically ! ! D32 D(13,6,7,14) 0.0137 calculate D2E/DX2 analytically ! ! D33 D(5,6,13,1) 123.3756 calculate D2E/DX2 analytically ! ! D34 D(5,6,13,10) 4.3919 calculate D2E/DX2 analytically ! ! D35 D(5,6,13,17) -157.6056 calculate D2E/DX2 analytically ! ! D36 D(7,6,13,1) -46.6176 calculate D2E/DX2 analytically ! ! D37 D(7,6,13,10) -165.6013 calculate D2E/DX2 analytically ! ! D38 D(7,6,13,17) 32.4012 calculate D2E/DX2 analytically ! ! D39 D(6,7,8,9) 1.2537 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,15) -179.6024 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,9) 171.4155 calculate D2E/DX2 analytically ! ! D42 D(14,7,8,15) -9.4405 calculate D2E/DX2 analytically ! ! D43 D(6,7,14,1) 46.7816 calculate D2E/DX2 analytically ! ! D44 D(6,7,14,18) -32.5427 calculate D2E/DX2 analytically ! ! D45 D(6,7,14,19) 165.6696 calculate D2E/DX2 analytically ! ! D46 D(8,7,14,1) -123.1595 calculate D2E/DX2 analytically ! ! D47 D(8,7,14,18) 157.5162 calculate D2E/DX2 analytically ! ! D48 D(8,7,14,19) -4.2714 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,4) -1.2489 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,16) 179.0114 calculate D2E/DX2 analytically ! ! D51 D(15,8,9,4) 179.6459 calculate D2E/DX2 analytically ! ! D52 D(15,8,9,16) -0.0938 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 -0.295170 0.330948 0.000000 2 8 0 1.014051 0.333193 -0.561785 3 8 0 -0.699864 0.324372 1.363933 4 6 0 -4.945253 1.053152 0.073081 5 6 0 -3.903788 1.746749 -0.440828 6 6 0 -2.756834 1.069500 -1.041176 7 6 0 -2.754255 -0.397635 -1.046603 8 6 0 -3.898095 -1.083729 -0.450695 9 6 0 -4.942162 -0.397939 0.068414 10 1 0 -1.526253 2.816827 -1.191479 11 1 0 -5.809582 1.555406 0.506584 12 1 0 -3.888983 2.836660 -0.438884 13 6 0 -1.633414 1.758629 -1.401786 14 6 0 -1.627864 -1.079622 -1.412168 15 1 0 -3.878696 -2.173543 -0.456257 16 1 0 -5.804015 -0.906618 0.499305 17 1 0 -0.911080 1.421358 -2.138498 18 1 0 -0.908187 -0.733933 -2.148126 19 1 0 -1.516745 -2.139067 -1.210943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424664 0.000000 3 O 1.422721 2.577978 0.000000 4 C 4.706399 6.036116 4.496748 0.000000 5 C 3.901403 5.118390 3.942772 1.352712 0.000000 6 C 2.772958 3.871891 3.251291 2.455812 1.461023 7 C 2.770074 3.869016 3.248461 2.856387 2.507344 8 C 3.896858 5.113628 3.937551 2.436625 2.830501 9 C 4.704306 6.033919 4.494129 1.451102 2.436644 10 H 3.019070 3.608060 3.664066 4.049595 2.713156 11 H 5.671390 7.014070 5.325384 1.089609 2.136879 12 H 4.403033 5.506559 4.442096 2.135115 1.090013 13 C 2.407109 3.121945 3.252355 3.693401 2.465396 14 C 2.400000 3.114308 3.246401 4.214233 3.756555 15 H 4.395714 5.498530 4.433694 3.439375 3.920403 16 H 5.668179 7.010640 5.321210 2.181705 3.396332 17 H 2.478208 2.715926 3.676277 4.615323 3.456047 18 H 2.474713 2.711132 3.673958 4.942199 4.247620 19 H 3.009917 3.596999 3.655928 4.857329 4.624999 6 7 8 9 10 6 C 0.000000 7 C 1.467147 0.000000 8 C 2.507497 1.460891 0.000000 9 C 2.856611 2.455647 1.352722 0.000000 10 H 2.142445 3.444088 4.624795 4.857004 0.000000 11 H 3.457013 3.944842 3.396351 2.181735 4.777186 12 H 2.183431 3.481033 3.920417 3.439356 2.479775 13 C 1.366386 2.455996 3.756641 4.214272 1.084203 14 C 2.455796 1.366565 2.465440 3.693425 3.904016 15 H 3.481096 2.183283 1.090001 2.135184 5.565818 16 H 3.945052 3.456867 2.136914 1.089593 5.917942 17 H 2.175943 2.810385 4.248105 4.942664 1.795165 18 H 2.809841 2.175871 3.455890 4.615073 3.728951 19 H 3.444059 2.142668 2.713401 4.049909 4.955941 11 12 13 14 15 11 H 0.000000 12 H 2.494839 0.000000 13 C 4.596037 2.678978 0.000000 14 C 5.302051 4.625711 2.838275 0.000000 15 H 4.308183 5.010244 4.625721 2.678931 0.000000 16 H 2.462041 4.308094 5.302037 4.596074 2.495005 17 H 5.568640 3.709403 1.085478 2.701154 4.955804 18 H 6.025963 4.955380 2.701082 1.085850 3.709289 19 H 5.918402 5.566098 3.904109 1.084095 2.479829 16 17 18 19 16 H 0.000000 17 H 6.026466 0.000000 18 H 5.568469 2.155314 0.000000 19 H 4.777506 3.728782 1.795287 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 1.809634 -0.001409 0.387178 2 8 0 3.118855 0.000836 -0.174607 3 8 0 1.404940 -0.007985 1.751111 4 6 0 -2.840449 0.720795 0.460259 5 6 0 -1.798984 1.414392 -0.053650 6 6 0 -0.652030 0.737143 -0.653998 7 6 0 -0.649451 -0.729992 -0.659425 8 6 0 -1.793291 -1.416086 -0.063517 9 6 0 -2.837358 -0.730296 0.455592 10 1 0 0.578551 2.484470 -0.804301 11 1 0 -3.704778 1.223049 0.893762 12 1 0 -1.784179 2.504303 -0.051706 13 6 0 0.471390 1.426272 -1.014608 14 6 0 0.476940 -1.411979 -1.024990 15 1 0 -1.773892 -2.505900 -0.069079 16 1 0 -3.699211 -1.238975 0.886483 17 1 0 1.193724 1.089001 -1.751320 18 1 0 1.196617 -1.066290 -1.760948 19 1 0 0.588059 -2.471424 -0.823765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743651 0.7025348 0.6579176 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.419712725251 -0.002662362440 0.731660728265 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 5.893781862562 0.001580137759 -0.329959067298 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 2.654951897955 -0.015089221592 3.309120561870 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 -5.367670675810 1.362105178657 0.869763803782 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 -3.399587083276 2.672813606979 -0.101383463443 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 -1.232158102618 1.392998530180 -1.235876767868 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 -1.227284426046 -1.379484819664 -1.246132311592 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 -3.388828731807 -2.676014637896 -0.120029391196 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 -5.361829460255 -1.380059405085 0.860944451920 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 1.093302884922 4.694968085901 -1.519908274819 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 -7.001015799468 2.311227644870 1.688965751567 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 -3.371609742016 4.732446906934 -0.097709835840 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 C13 Shell 13 SP 6 bf 45 - 48 0.890797995358 2.695263666211 -1.917330908648 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 C14 Shell 14 SP 6 bf 49 - 52 0.901286116376 -2.668253419902 -1.936950045360 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 53 - 53 -3.352169880422 -4.735464632717 -0.130540047947 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 54 - 54 -6.990495571794 -2.341323447445 1.675210435045 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 H17 Shell 17 S 6 bf 55 - 55 2.255811448583 2.057913879526 -3.309514827459 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 H18 Shell 18 S 6 bf 56 - 56 2.261278533342 -2.014995847003 -3.327709110666 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 1.111270647161 -4.670314317238 -1.556689904270 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 337.5251688319 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) = 0.361790671394E-02 A.U. after 21 cycles NFock= 20 Conv=0.57D-08 -V/T= 1.0001 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=1.45D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=2.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.84D-04 Max=4.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.94D-05 Max=6.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.93D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.72D-08 Max=7.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.40D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=2.89D-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 -- -1.17780 -1.10886 -1.09285 -1.03210 -0.99883 Alpha occ. eigenvalues -- -0.91176 -0.85760 -0.78176 -0.73634 -0.73064 Alpha occ. eigenvalues -- -0.64129 -0.62064 -0.60256 -0.55263 -0.55233 Alpha occ. eigenvalues -- -0.54175 -0.53774 -0.53233 -0.52066 -0.51060 Alpha occ. eigenvalues -- -0.48248 -0.46643 -0.44269 -0.43346 -0.43035 Alpha occ. eigenvalues -- -0.41480 -0.40156 -0.33029 -0.32974 Alpha virt. eigenvalues -- -0.05260 -0.01503 0.01765 0.02743 0.04315 Alpha virt. eigenvalues -- 0.08163 0.10367 0.12917 0.13314 0.14622 Alpha virt. eigenvalues -- 0.15845 0.17100 0.17730 0.18396 0.19707 Alpha virt. eigenvalues -- 0.19768 0.20261 0.20414 0.20837 0.21371 Alpha virt. eigenvalues -- 0.21488 0.21493 0.22091 0.29301 0.29768 Alpha virt. eigenvalues -- 0.30430 0.30770 0.34148 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17780 -1.10886 -1.09285 -1.03210 -0.99883 1 1 S 1S 0.63465 -0.02813 -0.00722 -0.01944 0.00007 2 1PX 0.15106 -0.11785 -0.30464 0.09371 -0.00031 3 1PY -0.00098 -0.00013 -0.00163 -0.00004 -0.04614 4 1PZ 0.14312 0.00134 0.36791 0.06962 -0.00049 5 1D 0 0.04205 0.00534 0.07534 0.00323 0.00000 6 1D+1 -0.07587 0.01498 0.00877 -0.01555 0.00008 7 1D-1 -0.00057 0.00003 -0.00045 -0.00010 0.00345 8 1D+2 0.05267 -0.01223 -0.04283 0.00718 -0.00001 9 1D-2 0.00035 -0.00004 -0.00001 0.00003 0.00409 10 2 O 1S 0.42929 -0.15465 -0.57030 0.08805 -0.00031 11 1PX -0.22577 0.04673 0.17762 -0.00899 0.00002 12 1PY -0.00058 0.00011 0.00018 -0.00006 -0.01107 13 1PZ 0.12547 -0.03181 -0.04540 0.03013 -0.00015 14 3 O 1S 0.44629 0.02142 0.58757 0.05891 -0.00031 15 1PX 0.09987 -0.01853 0.03143 0.02516 -0.00010 16 1PY 0.00111 0.00002 0.00088 0.00009 -0.01096 17 1PZ -0.24379 -0.00865 -0.18039 -0.00458 -0.00003 18 4 C 1S 0.00842 0.29666 -0.04445 0.38852 -0.17118 19 1PX 0.00559 0.09844 -0.01336 0.03836 -0.07526 20 1PY -0.00155 -0.04364 0.00652 -0.06344 -0.11905 21 1PZ -0.00230 -0.04905 0.00720 -0.02074 0.03696 22 5 C 1S 0.01775 0.32694 -0.04654 0.17605 -0.37940 23 1PX 0.00937 0.01694 -0.00052 -0.15169 -0.03780 24 1PY -0.00692 -0.11551 0.01560 -0.06491 0.00312 25 1PZ -0.00279 -0.00831 0.00203 0.07123 0.01815 26 6 C 1S 0.05927 0.41241 -0.05954 -0.25033 -0.30342 27 1PX 0.02469 -0.02766 0.00152 -0.18451 -0.00172 28 1PY -0.00958 -0.05803 0.00530 0.02422 -0.20443 29 1PZ 0.00318 0.03182 0.00486 0.06863 -0.01782 30 7 C 1S 0.05953 0.41258 -0.05951 -0.25080 0.30258 31 1PX 0.02485 -0.02782 0.00151 -0.18458 0.00224 32 1PY 0.00947 0.05759 -0.00534 -0.02509 -0.20465 33 1PZ 0.00329 0.03232 0.00486 0.06845 0.01653 34 8 C 1S 0.01786 0.32708 -0.04649 0.17562 0.37950 35 1PX 0.00942 0.01652 -0.00044 -0.15205 0.03747 36 1PY 0.00697 0.11565 -0.01561 0.06380 0.00345 37 1PZ -0.00276 -0.00752 0.00193 0.07176 -0.01798 38 9 C 1S 0.00843 0.29670 -0.04443 0.38837 0.17177 39 1PX 0.00560 0.09826 -0.01331 0.03799 0.07573 40 1PY 0.00158 0.04435 -0.00664 0.06385 -0.11837 41 1PZ -0.00230 -0.04881 0.00716 -0.02032 -0.03779 42 10 H 1S 0.02169 0.06585 -0.01745 -0.10583 -0.14136 43 11 H 1S 0.00150 0.08420 -0.01310 0.14444 -0.06877 44 12 H 1S 0.00599 0.10012 -0.01475 0.04608 -0.17345 45 13 C 1S 0.06441 0.20215 -0.05203 -0.31598 -0.30610 46 1PX 0.00734 -0.08837 0.00008 0.05427 0.10102 47 1PY -0.02598 -0.06630 0.01399 0.08025 0.00023 48 1PZ 0.01727 0.03091 0.00557 -0.01031 -0.03662 49 14 C 1S 0.06513 0.20233 -0.05229 -0.31677 0.30544 50 1PX 0.00749 -0.08871 -0.00007 0.05473 -0.10078 51 1PY 0.02598 0.06573 -0.01405 -0.07997 -0.00066 52 1PZ 0.01775 0.03141 0.00556 -0.01095 0.03656 53 15 H 1S 0.00605 0.10017 -0.01473 0.04586 0.17347 54 16 H 1S 0.00151 0.08421 -0.01310 0.14438 0.06901 55 17 H 1S 0.03794 0.07058 -0.03713 -0.14275 -0.09353 56 18 H 1S 0.03825 0.07062 -0.03737 -0.14301 0.09326 57 19 H 1S 0.02202 0.06592 -0.01756 -0.10618 0.14116 6 7 8 9 10 O O O O O Eigenvalues -- -0.91176 -0.85760 -0.78176 -0.73634 -0.73064 1 1 S 1S 0.00039 0.08761 -0.00275 -0.00913 0.50651 2 1PX -0.00053 -0.07526 -0.00566 0.00150 -0.06582 3 1PY -0.06462 0.00001 0.00038 0.08578 0.00177 4 1PZ -0.00074 -0.06791 0.00251 0.00182 -0.05645 5 1D 0 0.00004 0.00210 -0.00236 0.00003 -0.00668 6 1D+1 0.00012 0.01146 -0.00034 -0.00023 0.00988 7 1D-1 0.00542 0.00008 -0.00003 -0.00637 -0.00001 8 1D+2 -0.00003 -0.01029 0.00608 0.00021 -0.00923 9 1D-2 0.00481 -0.00003 -0.00001 -0.00100 -0.00005 10 2 O 1S -0.00067 -0.11525 0.02423 0.00917 -0.49952 11 1PX -0.00008 -0.02710 0.00466 0.00481 -0.26837 12 1PY -0.01924 -0.00001 0.00016 0.04305 0.00039 13 1PZ -0.00026 -0.02622 0.00353 -0.00121 0.09611 14 3 O 1S -0.00040 -0.05502 -0.00894 0.00877 -0.50009 15 1PX -0.00013 -0.01597 -0.00469 -0.00093 0.06188 16 1PY -0.01688 0.00001 0.00017 0.03298 0.00193 17 1PZ -0.00016 -0.02178 -0.00362 0.00500 -0.28140 18 4 C 1S 0.28324 0.29385 0.10055 0.24361 -0.02830 19 1PX 0.06405 -0.15425 -0.10593 -0.06952 0.05339 20 1PY 0.18703 -0.11788 -0.20287 0.14829 0.03467 21 1PZ -0.03235 0.07863 0.05025 0.03584 -0.02174 22 5 C 1S 0.28502 -0.19050 -0.28781 -0.12900 0.03731 23 1PX -0.16714 -0.14870 0.02003 -0.25895 -0.01556 24 1PY -0.01408 0.01563 -0.19896 -0.01339 -0.01001 25 1PZ 0.07935 0.08107 -0.01476 0.13279 0.01816 26 6 C 1S -0.13259 -0.19571 0.20843 -0.20908 -0.03345 27 1PX -0.15786 0.21435 0.03950 0.13643 -0.02686 28 1PY -0.08731 0.07052 -0.31046 -0.12224 -0.04663 29 1PZ 0.06083 -0.08581 -0.03302 -0.06629 0.05654 30 7 C 1S 0.13180 -0.19635 0.20855 0.21011 -0.02644 31 1PX 0.15835 0.21437 0.03841 -0.13454 -0.03208 32 1PY -0.08631 -0.06867 0.31078 -0.12501 0.04203 33 1PZ -0.06152 -0.08626 -0.03079 0.06323 0.05957 34 8 C 1S -0.28524 -0.19023 -0.28782 0.12744 0.04213 35 1PX 0.16675 -0.14916 0.01925 0.25925 -0.00652 36 1PY -0.01288 -0.01678 0.19915 -0.01184 0.00941 37 1PZ -0.07930 0.08126 -0.01340 -0.13353 0.01364 38 9 C 1S -0.28258 0.29448 0.10053 -0.24228 -0.03683 39 1PX -0.06501 -0.15467 -0.10676 0.06675 0.05611 40 1PY 0.18671 0.11630 0.20210 0.15000 -0.02907 41 1PZ 0.03373 0.07941 0.05164 -0.03406 -0.02327 42 10 H 1S -0.16138 0.13453 -0.18291 0.16090 -0.05578 43 11 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51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PY 1.13264 52 1PZ 0.00000 1.08148 53 15 H 1S 0.00000 0.00000 0.84415 54 16 H 1S 0.00000 0.00000 0.00000 0.84962 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.82381 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 0.82358 57 19 H 1S 0.00000 0.83427 Gross orbital populations: 1 1 1 S 1S 1.83239 2 1PX 0.82225 3 1PY 0.75687 4 1PZ 0.81360 5 1D 0 0.10821 6 1D+1 0.21043 7 1D-1 0.05375 8 1D+2 0.07034 9 1D-2 0.04509 10 2 O 1S 1.87411 11 1PX 1.52465 12 1PY 1.63112 13 1PZ 1.62983 14 3 O 1S 1.87458 15 1PX 1.65666 16 1PY 1.62231 17 1PZ 1.47730 18 4 C 1S 1.10836 19 1PX 1.03424 20 1PY 0.99031 21 1PZ 0.99138 22 5 C 1S 1.11113 23 1PX 0.98488 24 1PY 1.07233 25 1PZ 1.00522 26 6 C 1S 1.09059 27 1PX 0.94240 28 1PY 0.95227 29 1PZ 0.95815 30 7 C 1S 1.09061 31 1PX 0.94230 32 1PY 0.95234 33 1PZ 0.95824 34 8 C 1S 1.11109 35 1PX 0.98495 36 1PY 1.07222 37 1PZ 1.00533 38 9 C 1S 1.10836 39 1PX 1.03392 40 1PY 0.99080 41 1PZ 0.99109 42 10 H 1S 0.83433 43 11 H 1S 0.84961 44 12 H 1S 0.84417 45 13 C 1S 1.13233 46 1PX 1.05918 47 1PY 1.13170 48 1PZ 1.08180 49 14 C 1S 1.13238 50 1PX 1.05894 51 1PY 1.13264 52 1PZ 1.08148 53 15 H 1S 0.84415 54 16 H 1S 0.84962 55 17 H 1S 0.82381 56 18 H 1S 0.82358 57 19 H 1S 0.83427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.712934 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.659716 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.630849 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124290 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173557 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.943400 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 C 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 H 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 3.943487 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.173600 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.124170 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834326 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849611 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844167 13 C 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 H 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 C 4.405009 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.405454 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844153 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849616 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823807 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823582 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 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834273 Mulliken charges: 1 1 S 1.287066 2 O -0.659716 3 O -0.630849 4 C -0.124290 5 C -0.173557 6 C 0.056600 7 C 0.056513 8 C -0.173600 9 C -0.124170 10 H 0.165674 11 H 0.150389 12 H 0.155833 13 C -0.405009 14 C -0.405454 15 H 0.155847 16 H 0.150384 17 H 0.176193 18 H 0.176418 19 H 0.165727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.287066 2 O -0.659716 3 O -0.630849 4 C 0.026099 5 C -0.017724 6 C 0.056600 7 C 0.056513 8 C -0.017753 9 C 0.026215 13 C -0.063141 14 C -0.063309 APT charges: 1 1 S 1.287066 2 O -0.659716 3 O -0.630849 4 C -0.124290 5 C -0.173557 6 C 0.056600 7 C 0.056513 8 C -0.173600 9 C -0.124170 10 H 0.165674 11 H 0.150389 12 H 0.155833 13 C -0.405009 14 C -0.405454 15 H 0.155847 16 H 0.150384 17 H 0.176193 18 H 0.176418 19 H 0.165727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.287066 2 O -0.659716 3 O -0.630849 4 C 0.026099 5 C -0.017724 6 C 0.056600 7 C 0.056513 8 C -0.017753 9 C 0.026215 13 C -0.063141 14 C -0.063309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2706 Y= 0.0103 Z= -1.9206 Tot= 3.7928 N-N= 3.375251688319D+02 E-N=-6.031611284188D+02 KE=-3.433624821165D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177800 -0.910381 2 O -1.108865 -1.100546 3 O -1.092846 -0.872811 4 O -1.032099 -1.025080 5 O -0.998828 -1.003585 6 O -0.911757 -0.910745 7 O -0.857600 -0.858708 8 O -0.781759 -0.776724 9 O -0.736344 -0.735677 10 O -0.730641 -0.606439 11 O -0.641295 -0.624150 12 O -0.620635 -0.576948 13 O -0.602563 -0.608088 14 O -0.552633 -0.464541 15 O -0.552325 -0.408273 16 O -0.541755 -0.436280 17 O -0.537736 -0.519563 18 O -0.532326 -0.418835 19 O -0.520656 -0.531129 20 O -0.510602 -0.481307 21 O -0.482479 -0.441341 22 O -0.466430 -0.448589 23 O -0.442686 -0.438168 24 O -0.433463 -0.269467 25 O -0.430348 -0.269631 26 O -0.414800 -0.386506 27 O -0.401556 -0.407022 28 O -0.330295 -0.334208 29 O -0.329740 -0.303382 30 V -0.052600 -0.298582 31 V -0.015033 -0.166926 32 V 0.017652 -0.260404 33 V 0.027431 -0.237690 34 V 0.043150 -0.100329 35 V 0.081634 -0.238697 36 V 0.103670 -0.033895 37 V 0.129167 -0.216069 38 V 0.133139 -0.208844 39 V 0.146223 -0.230069 40 V 0.158449 -0.196543 41 V 0.170997 -0.215552 42 V 0.177305 -0.197549 43 V 0.183962 -0.208629 44 V 0.197070 -0.235264 45 V 0.197682 -0.221204 46 V 0.202607 -0.239874 47 V 0.204143 -0.242355 48 V 0.208373 -0.268367 49 V 0.213708 -0.225456 50 V 0.214882 -0.230039 51 V 0.214927 -0.231254 52 V 0.220914 -0.231165 53 V 0.293009 -0.070431 54 V 0.297683 -0.123976 55 V 0.304303 -0.090818 56 V 0.307695 -0.106286 57 V 0.341485 -0.038271 Total kinetic energy from orbitals=-3.433624821165D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.428 0.153 80.080 -31.348 -0.018 56.412 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 0.005846324 0.000134434 0.006127898 2 8 -0.000153449 0.000000725 0.000045959 3 8 0.000047243 -0.000018691 -0.000157279 4 6 0.000032396 0.000011253 0.000004071 5 6 -0.000011385 -0.000004645 0.000008895 6 6 0.000007774 -0.000011303 -0.000007404 7 6 -0.000012803 0.000018081 -0.000020623 8 6 -0.000017841 0.000011634 0.000010852 9 6 0.000011983 -0.000001233 -0.000009226 10 1 0.000007627 -0.000032964 -0.000011156 11 1 0.000007327 -0.000007971 0.000002811 12 1 0.000001835 -0.000009327 -0.000005865 13 6 -0.002906898 0.003037061 -0.002926199 14 6 -0.002875103 -0.003025234 -0.003158311 15 1 -0.000007798 0.000001755 0.000004718 16 1 -0.000003814 0.000000051 -0.000009968 17 1 0.000053320 -0.000042149 0.000046077 18 1 -0.000031359 -0.000032115 0.000029228 19 1 0.000004621 -0.000029363 0.000025524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006127898 RMS 0.001483521 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003844827 RMS 0.000583396 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02280 0.00515 0.00588 0.00691 0.00821 Eigenvalues --- 0.00859 0.01055 0.01372 0.01493 0.01602 Eigenvalues --- 0.01725 0.01964 0.02017 0.02226 0.02302 Eigenvalues --- 0.02550 0.02864 0.03012 0.03188 0.03502 Eigenvalues --- 0.03564 0.04264 0.06521 0.07907 0.10201 Eigenvalues --- 0.10355 0.10915 0.11042 0.11054 0.11451 Eigenvalues --- 0.14749 0.14848 0.15961 0.22837 0.23466 Eigenvalues --- 0.25896 0.26181 0.26986 0.27103 0.27500 Eigenvalues --- 0.27974 0.30234 0.36711 0.38635 0.42299 Eigenvalues --- 0.49897 0.52519 0.57370 0.61495 0.64414 Eigenvalues --- 0.70788 Eigenvectors required to have negative eigenvalues: R3 R4 D44 D38 D47 1 -0.51614 -0.51578 -0.30531 0.30453 -0.24371 D35 R5 R6 A10 A1 1 0.24322 -0.12899 -0.12793 0.10364 -0.08432 RFO step: Lambda0=1.190915899D-03 Lambda=-2.79723531D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02344290 RMS(Int)= 0.00065435 Iteration 2 RMS(Cart)= 0.00058310 RMS(Int)= 0.00021510 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00021510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69222 -0.00016 0.00000 0.00296 0.00296 2.69518 R2 2.68855 -0.00016 0.00000 0.00346 0.00346 2.69202 R3 4.54878 0.00371 0.00000 -0.09418 -0.09438 4.45440 R4 4.53534 0.00384 0.00000 -0.08176 -0.08192 4.45342 R5 4.68313 0.00090 0.00000 -0.00605 -0.00585 4.67728 R6 4.67653 0.00099 0.00000 0.00031 0.00049 4.67702 R7 2.55625 -0.00001 0.00000 0.00435 0.00439 2.56065 R8 2.74218 0.00004 0.00000 -0.00615 -0.00607 2.73611 R9 2.05906 -0.00001 0.00000 -0.00013 -0.00013 2.05893 R10 2.76093 -0.00004 0.00000 -0.00750 -0.00754 2.75340 R11 2.05983 -0.00001 0.00000 -0.00025 -0.00025 2.05957 R12 2.77251 0.00064 0.00000 -0.01518 -0.01541 2.75710 R13 2.58210 0.00032 0.00000 0.01595 0.01589 2.59798 R14 2.76068 -0.00001 0.00000 -0.00731 -0.00735 2.75334 R15 2.58243 0.00037 0.00000 0.01574 0.01565 2.59809 R16 2.55627 0.00000 0.00000 0.00434 0.00438 2.56066 R17 2.05980 0.00000 0.00000 -0.00023 -0.00023 2.05958 R18 2.05903 0.00000 0.00000 -0.00011 -0.00011 2.05892 R19 2.04885 -0.00003 0.00000 -0.00013 -0.00013 2.04872 R20 2.05126 -0.00003 0.00000 0.00077 0.00095 2.05221 R21 2.05196 -0.00011 0.00000 0.00015 0.00030 2.05226 R22 2.04864 0.00003 0.00000 0.00012 0.00012 2.04876 A1 2.26457 -0.00003 0.00000 -0.02604 -0.02608 2.23849 A2 1.85494 0.00021 0.00000 0.02046 0.02022 1.87516 A3 1.85375 0.00020 0.00000 0.02175 0.02153 1.87528 A4 1.45798 0.00025 0.00000 0.02110 0.02106 1.47904 A5 1.45658 0.00026 0.00000 0.02259 0.02254 1.47912 A6 1.98547 0.00005 0.00000 -0.00565 -0.00553 1.97993 A7 1.98605 0.00005 0.00000 -0.00614 -0.00602 1.98002 A8 2.43196 -0.00015 0.00000 -0.00181 -0.00205 2.42991 A9 2.43367 -0.00019 0.00000 -0.00338 -0.00360 2.43007 A10 1.26319 -0.00085 0.00000 0.02022 0.01983 1.28302 A11 1.17234 -0.00046 0.00000 0.01839 0.01852 1.19086 A12 1.17326 -0.00047 0.00000 0.01749 0.01770 1.19096 A13 0.90043 -0.00007 0.00000 0.01500 0.01578 0.91621 A14 2.10584 0.00007 0.00000 -0.00112 -0.00112 2.10473 A15 2.12413 -0.00003 0.00000 -0.00148 -0.00149 2.12264 A16 2.05321 -0.00004 0.00000 0.00260 0.00260 2.05580 A17 2.12097 -0.00001 0.00000 -0.00218 -0.00229 2.11868 A18 2.12055 0.00001 0.00000 -0.00104 -0.00099 2.11956 A19 2.04156 0.00000 0.00000 0.00319 0.00324 2.04480 A20 2.05606 -0.00005 0.00000 0.00332 0.00340 2.05946 A21 2.11777 -0.00001 0.00000 0.00122 0.00163 2.11939 A22 2.09661 0.00009 0.00000 -0.00701 -0.00761 2.08900 A23 2.05641 -0.00007 0.00000 0.00302 0.00313 2.05954 A24 2.09611 0.00007 0.00000 -0.00663 -0.00726 2.08886 A25 2.11777 0.00003 0.00000 0.00124 0.00167 2.11945 A26 2.12088 -0.00001 0.00000 -0.00210 -0.00222 2.11867 A27 2.04153 0.00001 0.00000 0.00323 0.00329 2.04482 A28 2.12067 -0.00001 0.00000 -0.00117 -0.00111 2.11956 A29 2.10580 0.00007 0.00000 -0.00110 -0.00109 2.10471 A30 2.05318 -0.00003 0.00000 0.00264 0.00263 2.05581 A31 2.12420 -0.00003 0.00000 -0.00154 -0.00154 2.12265 A32 1.57507 0.00073 0.00000 0.02406 0.02433 1.59940 A33 1.99432 -0.00023 0.00000 -0.02076 -0.02088 1.97343 A34 2.12036 0.00010 0.00000 -0.00608 -0.00606 2.11430 A35 2.17674 0.00010 0.00000 -0.00925 -0.01010 2.16664 A36 1.94888 -0.00002 0.00000 0.00154 0.00106 1.94994 A37 1.57778 0.00070 0.00000 0.02168 0.02190 1.59968 A38 1.99132 -0.00021 0.00000 -0.01756 -0.01769 1.97363 A39 2.17575 0.00011 0.00000 -0.00853 -0.00932 2.16643 A40 2.12062 0.00010 0.00000 -0.00642 -0.00639 2.11422 A41 1.94872 -0.00002 0.00000 0.00166 0.00121 1.94993 D1 2.67951 -0.00056 0.00000 0.00449 0.00471 2.68422 D2 -1.42043 -0.00012 0.00000 0.00418 0.00426 -1.41617 D3 -1.00463 -0.00027 0.00000 -0.01963 -0.01960 -1.02423 D4 1.17861 0.00018 0.00000 -0.01994 -0.02005 1.15856 D5 0.89468 -0.00053 0.00000 -0.01817 -0.01821 0.87647 D6 3.07792 -0.00008 0.00000 -0.01848 -0.01866 3.05926 D7 1.36322 -0.00057 0.00000 -0.01884 -0.01898 1.34424 D8 -2.73672 -0.00013 0.00000 -0.01914 -0.01943 -2.75615 D9 -2.68114 0.00055 0.00000 -0.00268 -0.00288 -2.68403 D10 1.41797 0.00012 0.00000 -0.00163 -0.00174 1.41623 D11 1.00383 0.00027 0.00000 0.02032 0.02032 1.02415 D12 -1.18024 -0.00016 0.00000 0.02137 0.02146 -1.15878 D13 -0.89473 0.00053 0.00000 0.01821 0.01830 -0.87643 D14 -3.07880 0.00010 0.00000 0.01926 0.01944 -3.05936 D15 -1.36224 0.00054 0.00000 0.01786 0.01809 -1.34416 D16 2.73687 0.00011 0.00000 0.01892 0.01923 2.75610 D17 0.02250 -0.00007 0.00000 0.00413 0.00413 0.02663 D18 -3.13492 -0.00007 0.00000 0.00149 0.00149 -3.13343 D19 -3.12360 -0.00002 0.00000 0.00354 0.00354 -3.12006 D20 0.00215 -0.00002 0.00000 0.00090 0.00091 0.00306 D21 -0.00072 0.00001 0.00000 0.00077 0.00077 0.00006 D22 3.13651 0.00005 0.00000 0.00022 0.00022 3.13673 D23 -3.13797 -0.00004 0.00000 0.00134 0.00134 -3.13663 D24 -0.00074 0.00000 0.00000 0.00079 0.00079 0.00005 D25 -0.02121 0.00007 0.00000 -0.00484 -0.00485 -0.02606 D26 -2.99207 -0.00014 0.00000 0.01228 0.01230 -2.97977 D27 3.13554 0.00006 0.00000 -0.00228 -0.00229 3.13324 D28 0.16468 -0.00015 0.00000 0.01484 0.01486 0.17954 D29 -0.00067 0.00000 0.00000 0.00081 0.00081 0.00014 D30 -2.97277 -0.00020 0.00000 0.01607 0.01591 -2.95686 D31 2.97234 0.00020 0.00000 -0.01527 -0.01511 2.95723 D32 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00023 D33 2.15331 0.00025 0.00000 0.00956 0.00957 2.16288 D34 0.07665 -0.00001 0.00000 0.02012 0.02014 0.09679 D35 -2.75074 -0.00076 0.00000 0.07665 0.07643 -2.67431 D36 -0.81363 0.00005 0.00000 0.02605 0.02592 -0.78771 D37 -2.89029 -0.00021 0.00000 0.03661 0.03649 -2.85380 D38 0.56551 -0.00096 0.00000 0.09314 0.09278 0.65829 D39 0.02188 -0.00006 0.00000 0.00398 0.00399 0.02587 D40 -3.13465 -0.00006 0.00000 0.00122 0.00122 -3.13343 D41 2.99177 0.00014 0.00000 -0.01228 -0.01229 2.97947 D42 -0.16477 0.00014 0.00000 -0.01505 -0.01506 -0.17983 D43 0.81649 -0.00009 0.00000 -0.02901 -0.02884 0.78765 D44 -0.56798 0.00096 0.00000 -0.09127 -0.09094 -0.65892 D45 2.89148 0.00019 0.00000 -0.03745 -0.03733 2.85415 D46 -2.14954 -0.00028 0.00000 -0.01334 -0.01331 -2.16285 D47 2.74918 0.00076 0.00000 -0.07560 -0.07542 2.67376 D48 -0.07455 -0.00001 0.00000 -0.02178 -0.02180 -0.09635 D49 -0.02180 0.00006 0.00000 -0.00484 -0.00484 -0.02664 D50 3.12434 0.00002 0.00000 -0.00427 -0.00427 3.12006 D51 3.13541 0.00006 0.00000 -0.00199 -0.00199 3.13342 D52 -0.00164 0.00002 0.00000 -0.00142 -0.00142 -0.00306 Item Value Threshold Converged? Maximum Force 0.003845 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.110743 0.001800 NO RMS Displacement 0.023450 0.001200 NO Predicted change in Energy= 4.833448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.291743 0.334234 -0.036978 2 8 0 1.024704 0.338380 -0.585680 3 8 0 -0.675522 0.328214 1.334893 4 6 0 -4.954865 1.051474 0.064768 5 6 0 -3.906092 1.744597 -0.440979 6 6 0 -2.762254 1.064560 -1.034387 7 6 0 -2.760258 -0.394420 -1.040308 8 6 0 -3.902237 -1.082458 -0.452648 9 6 0 -4.952913 -0.396401 0.058764 10 1 0 -1.500743 2.798299 -1.132876 11 1 0 -5.820899 1.556502 0.491414 12 1 0 -3.889687 2.834344 -0.436691 13 6 0 -1.619611 1.748479 -1.375973 14 6 0 -1.615535 -1.072273 -1.387203 15 1 0 -3.882877 -2.172156 -0.457391 16 1 0 -5.817589 -0.907290 0.481156 17 1 0 -0.933547 1.436794 -2.157974 18 1 0 -0.930607 -0.752367 -2.166915 19 1 0 -1.493913 -2.123800 -1.152901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426228 0.000000 3 O 1.424554 2.565049 0.000000 4 C 4.719056 6.056966 4.522068 0.000000 5 C 3.900751 5.129439 3.949234 1.355036 0.000000 6 C 2.762539 3.881975 3.241936 2.452724 1.457035 7 C 2.762458 3.881961 3.241898 2.850983 2.499505 8 C 3.900700 5.129447 3.949302 2.435038 2.827081 9 C 4.719056 6.056989 4.522128 1.447888 2.435045 10 H 2.955383 3.567704 3.587785 4.051753 2.715643 11 H 5.687240 7.036067 5.356776 1.089539 2.138041 12 H 4.399491 5.513917 4.444104 2.136514 1.089879 13 C 2.357165 3.099249 3.202695 3.699388 2.470269 14 C 2.356648 3.098910 3.202310 4.215406 3.751899 15 H 4.399429 5.513946 4.444239 3.437092 3.916856 16 H 5.687250 7.036108 5.356883 2.180465 3.396565 17 H 2.475110 2.741052 3.673642 4.610862 3.446570 18 H 2.474970 2.741035 3.673606 4.942561 4.250553 19 H 2.955068 3.567563 3.587653 4.852141 4.614102 6 7 8 9 10 6 C 0.000000 7 C 1.458993 0.000000 8 C 2.499533 1.457002 0.000000 9 C 2.851030 2.452692 1.355041 0.000000 10 H 2.146383 3.433424 4.614125 4.852173 0.000000 11 H 3.453315 3.939517 3.396561 2.180462 4.779553 12 H 2.181853 3.473454 3.916855 3.437097 2.488579 13 C 1.374794 2.450666 3.751948 4.215433 1.084134 14 C 2.450611 1.374849 2.470324 3.699421 3.880616 15 H 3.473478 2.181836 1.089880 2.136516 5.553041 16 H 3.939560 3.453283 2.138048 1.089536 5.913683 17 H 2.178342 2.817693 4.250633 4.942654 1.796171 18 H 2.817583 2.178300 3.446485 4.610781 3.741860 19 H 3.433420 2.146406 2.715653 4.051755 4.922144 11 12 13 14 15 11 H 0.000000 12 H 2.494763 0.000000 13 C 4.601610 2.686001 0.000000 14 C 5.303277 4.619188 2.820776 0.000000 15 H 4.308021 5.006548 4.619258 2.686100 0.000000 16 H 2.463815 4.308025 5.303306 4.601657 2.494768 17 H 5.560557 3.695230 1.085981 2.711938 4.961355 18 H 6.025989 4.961283 2.711926 1.086010 3.695156 19 H 5.913645 5.553007 3.880735 1.084158 2.488618 16 17 18 19 16 H 0.000000 17 H 6.026077 0.000000 18 H 5.560475 2.189180 0.000000 19 H 4.779562 3.741926 1.796209 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 1.808758 -0.000104 0.366332 2 8 0 3.127654 0.000059 -0.176474 3 8 0 1.418831 -0.000106 1.736483 4 6 0 -2.853784 0.723857 0.444299 5 6 0 -1.801806 1.413526 -0.059509 6 6 0 -0.656257 0.729566 -0.645058 7 6 0 -0.656237 -0.729427 -0.645132 8 6 0 -1.801780 -1.413556 -0.059849 9 6 0 -2.853793 -0.724031 0.444098 10 1 0 0.608062 2.461185 -0.744827 11 1 0 -3.721025 1.231764 0.865034 12 1 0 -1.783924 2.503258 -0.059509 13 6 0 0.488843 1.410562 -0.984251 14 6 0 0.489096 -1.410215 -0.984175 15 1 0 -1.783896 -2.503289 -0.060145 16 1 0 -3.721053 -1.232051 0.864649 17 1 0 1.177973 1.094816 -1.761914 18 1 0 1.177947 -1.094365 -1.762082 19 1 0 0.608223 -2.460959 -0.745125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132560 0.7017586 0.6547613 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 337.8388873923 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\gcw114\Desktop\2017comlab\chelat_ts_01_opt _pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002167 0.000120 0.000424 Ang= 0.25 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) = 0.397339777993E-02 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0001 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 -0.001363995 0.000011098 -0.001000809 2 8 -0.000179947 -0.000003477 0.000023487 3 8 0.000106657 -0.000002312 -0.000181075 4 6 -0.000288800 -0.000612552 0.000117021 5 6 0.000536127 -0.000018502 -0.000459093 6 6 -0.001571108 -0.001212008 0.000668576 7 6 -0.001527606 0.001200164 0.000671040 8 6 0.000528822 0.000021066 -0.000452029 9 6 -0.000287530 0.000611085 0.000121246 10 1 -0.000069400 0.000054668 -0.000056360 11 1 0.000015617 -0.000008800 0.000009530 12 1 0.000006503 -0.000010847 0.000008901 13 6 0.002287474 0.000137697 0.000610443 14 6 0.002238254 -0.000146908 0.000570327 15 1 0.000007281 0.000011084 0.000009427 16 1 0.000014937 0.000008547 0.000009594 17 1 -0.000201323 0.000075757 -0.000319420 18 1 -0.000193860 -0.000077029 -0.000306995 19 1 -0.000058101 -0.000038732 -0.000043812 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287474 RMS 0.000659079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466734 RMS 0.000272555 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.03265 0.00514 0.00588 0.00694 0.00820 Eigenvalues --- 0.00859 0.01055 0.01372 0.01590 0.01607 Eigenvalues --- 0.01726 0.01964 0.02037 0.02226 0.02302 Eigenvalues --- 0.02549 0.02864 0.03013 0.03181 0.03501 Eigenvalues --- 0.03586 0.04308 0.06513 0.07893 0.10187 Eigenvalues --- 0.10355 0.10915 0.11042 0.11053 0.11446 Eigenvalues --- 0.14748 0.14846 0.15956 0.22829 0.23458 Eigenvalues --- 0.25894 0.26181 0.26979 0.27101 0.27500 Eigenvalues --- 0.27974 0.30220 0.36595 0.38634 0.42296 Eigenvalues --- 0.49897 0.52514 0.57366 0.61361 0.64414 Eigenvalues --- 0.70783 Eigenvectors required to have negative eigenvalues: R3 R4 D38 D44 D35 1 -0.52342 -0.52023 0.30055 -0.30037 0.24720 D47 R5 R6 A10 R15 1 -0.24702 -0.11578 -0.11407 0.10691 0.08441 RFO step: Lambda0=1.000770091D-04 Lambda=-3.02779246D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00504128 RMS(Int)= 0.00002795 Iteration 2 RMS(Cart)= 0.00002905 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69518 -0.00018 0.00000 -0.00116 -0.00116 2.69402 R2 2.69202 -0.00020 0.00000 -0.00142 -0.00142 2.69059 R3 4.45440 -0.00088 0.00000 0.02508 0.02508 4.47948 R4 4.45342 -0.00087 0.00000 0.02561 0.02561 4.47903 R5 4.67728 -0.00004 0.00000 0.00993 0.00993 4.68721 R6 4.67702 -0.00004 0.00000 0.01008 0.01008 4.68710 R7 2.56065 0.00031 0.00000 -0.00032 -0.00032 2.56032 R8 2.73611 -0.00052 0.00000 0.00026 0.00026 2.73637 R9 2.05893 -0.00001 0.00000 -0.00001 -0.00001 2.05892 R10 2.75340 -0.00040 0.00000 0.00067 0.00067 2.75407 R11 2.05957 -0.00001 0.00000 0.00003 0.00003 2.05961 R12 2.75710 -0.00073 0.00000 0.00199 0.00198 2.75908 R13 2.59798 0.00147 0.00000 -0.00131 -0.00131 2.59667 R14 2.75334 -0.00039 0.00000 0.00073 0.00073 2.75406 R15 2.59809 0.00144 0.00000 -0.00139 -0.00139 2.59670 R16 2.56066 0.00031 0.00000 -0.00033 -0.00033 2.56033 R17 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05961 R18 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R19 2.04872 0.00003 0.00000 -0.00028 -0.00028 2.04843 R20 2.05221 0.00004 0.00000 -0.00022 -0.00022 2.05199 R21 2.05226 0.00004 0.00000 -0.00026 -0.00026 2.05200 R22 2.04876 0.00002 0.00000 -0.00032 -0.00032 2.04844 A1 2.23849 0.00002 0.00000 0.00694 0.00694 2.24542 A2 1.87516 -0.00014 0.00000 -0.00741 -0.00743 1.86773 A3 1.87528 -0.00015 0.00000 -0.00753 -0.00755 1.86773 A4 1.47904 -0.00010 0.00000 -0.00702 -0.00703 1.47200 A5 1.47912 -0.00010 0.00000 -0.00711 -0.00712 1.47200 A6 1.97993 0.00001 0.00000 0.00347 0.00347 1.98340 A7 1.98002 0.00001 0.00000 0.00326 0.00326 1.98328 A8 2.42991 0.00006 0.00000 0.00205 0.00204 2.43195 A9 2.43007 0.00005 0.00000 0.00179 0.00179 2.43186 A10 1.28302 0.00041 0.00000 -0.00487 -0.00489 1.27814 A11 1.19086 0.00019 0.00000 -0.00516 -0.00514 1.18571 A12 1.19096 0.00019 0.00000 -0.00523 -0.00522 1.18574 A13 0.91621 0.00003 0.00000 -0.00458 -0.00454 0.91167 A14 2.10473 -0.00010 0.00000 0.00005 0.00005 2.10477 A15 2.12264 0.00006 0.00000 0.00012 0.00012 2.12276 A16 2.05580 0.00005 0.00000 -0.00016 -0.00016 2.05564 A17 2.11868 0.00001 0.00000 0.00047 0.00046 2.11914 A18 2.11956 0.00000 0.00000 -0.00009 -0.00009 2.11947 A19 2.04480 -0.00001 0.00000 -0.00036 -0.00036 2.04444 A20 2.05946 0.00010 0.00000 -0.00048 -0.00047 2.05899 A21 2.11939 -0.00002 0.00000 -0.00109 -0.00108 2.11831 A22 2.08900 -0.00008 0.00000 0.00266 0.00263 2.09163 A23 2.05954 0.00009 0.00000 -0.00054 -0.00054 2.05900 A24 2.08886 -0.00006 0.00000 0.00279 0.00276 2.09161 A25 2.11945 -0.00003 0.00000 -0.00113 -0.00113 2.11832 A26 2.11867 0.00001 0.00000 0.00048 0.00047 2.11914 A27 2.04482 -0.00001 0.00000 -0.00038 -0.00038 2.04445 A28 2.11956 0.00000 0.00000 -0.00009 -0.00009 2.11947 A29 2.10471 -0.00010 0.00000 0.00006 0.00006 2.10477 A30 2.05581 0.00005 0.00000 -0.00017 -0.00017 2.05564 A31 2.12265 0.00005 0.00000 0.00011 0.00011 2.12276 A32 1.59940 -0.00021 0.00000 -0.00611 -0.00610 1.59330 A33 1.97343 0.00017 0.00000 0.00547 0.00546 1.97890 A34 2.11430 -0.00003 0.00000 0.00110 0.00110 2.11540 A35 2.16664 -0.00023 0.00000 0.00039 0.00036 2.16700 A36 1.94994 0.00013 0.00000 0.00114 0.00113 1.95107 A37 1.59968 -0.00021 0.00000 -0.00631 -0.00630 1.59338 A38 1.97363 0.00016 0.00000 0.00515 0.00514 1.97877 A39 2.16643 -0.00022 0.00000 0.00056 0.00053 2.16696 A40 2.11422 -0.00002 0.00000 0.00117 0.00118 2.11540 A41 1.94993 0.00013 0.00000 0.00115 0.00114 1.95107 D1 2.68422 0.00015 0.00000 -0.00369 -0.00367 2.68056 D2 -1.41617 0.00007 0.00000 -0.00392 -0.00390 -1.42007 D3 -1.02423 0.00002 0.00000 0.00264 0.00264 -1.02159 D4 1.15856 -0.00007 0.00000 0.00241 0.00241 1.16097 D5 0.87647 0.00018 0.00000 0.00392 0.00391 0.88038 D6 3.05926 0.00009 0.00000 0.00369 0.00368 3.06294 D7 1.34424 0.00012 0.00000 0.00307 0.00307 1.34731 D8 -2.75615 0.00003 0.00000 0.00285 0.00283 -2.75332 D9 -2.68403 -0.00016 0.00000 0.00350 0.00347 -2.68056 D10 1.41623 -0.00007 0.00000 0.00386 0.00384 1.42007 D11 1.02415 -0.00002 0.00000 -0.00242 -0.00242 1.02173 D12 -1.15878 0.00007 0.00000 -0.00205 -0.00205 -1.16082 D13 -0.87643 -0.00018 0.00000 -0.00396 -0.00395 -0.88039 D14 -3.05936 -0.00009 0.00000 -0.00360 -0.00358 -3.06294 D15 -1.34416 -0.00012 0.00000 -0.00314 -0.00313 -1.34729 D16 2.75610 -0.00003 0.00000 -0.00278 -0.00277 2.75334 D17 0.02663 0.00000 0.00000 -0.00070 -0.00070 0.02593 D18 -3.13343 0.00001 0.00000 -0.00005 -0.00005 -3.13348 D19 -3.12006 -0.00001 0.00000 -0.00070 -0.00070 -3.12076 D20 0.00306 0.00000 0.00000 -0.00005 -0.00005 0.00301 D21 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D22 3.13673 -0.00001 0.00000 -0.00004 -0.00004 3.13669 D23 -3.13663 0.00001 0.00000 -0.00006 -0.00006 -3.13669 D24 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D25 -0.02606 0.00000 0.00000 0.00080 0.00080 -0.02527 D26 -2.97977 0.00002 0.00000 -0.00614 -0.00614 -2.98591 D27 3.13324 -0.00001 0.00000 0.00017 0.00017 3.13341 D28 0.17954 0.00001 0.00000 -0.00677 -0.00677 0.17277 D29 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D30 -2.95686 0.00001 0.00000 -0.00664 -0.00665 -2.96351 D31 2.95723 -0.00002 0.00000 0.00625 0.00627 2.96350 D32 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D33 2.16288 0.00004 0.00000 0.00011 0.00011 2.16299 D34 0.09679 -0.00001 0.00000 -0.00268 -0.00268 0.09411 D35 -2.67431 0.00037 0.00000 -0.01190 -0.01190 -2.68621 D36 -0.78771 0.00004 0.00000 -0.00660 -0.00662 -0.79432 D37 -2.85380 -0.00001 0.00000 -0.00940 -0.00941 -2.86320 D38 0.65829 0.00037 0.00000 -0.01861 -0.01862 0.63966 D39 0.02587 0.00001 0.00000 -0.00059 -0.00059 0.02529 D40 -3.13343 0.00002 0.00000 0.00004 0.00004 -3.13339 D41 2.97947 -0.00001 0.00000 0.00645 0.00644 2.98592 D42 -0.17983 0.00000 0.00000 0.00707 0.00707 -0.17276 D43 0.78765 -0.00004 0.00000 0.00677 0.00678 0.79443 D44 -0.65892 -0.00037 0.00000 0.01912 0.01913 -0.63979 D45 2.85415 0.00000 0.00000 0.00905 0.00906 2.86321 D46 -2.16285 -0.00004 0.00000 -0.00003 -0.00003 -2.16288 D47 2.67376 -0.00036 0.00000 0.01232 0.01233 2.68609 D48 -0.09635 0.00000 0.00000 0.00226 0.00226 -0.09409 D49 -0.02664 0.00000 0.00000 0.00071 0.00070 -0.02594 D50 3.12006 0.00001 0.00000 0.00069 0.00069 3.12075 D51 3.13342 -0.00001 0.00000 0.00005 0.00005 3.13347 D52 -0.00306 0.00000 0.00000 0.00004 0.00004 -0.00302 Item Value Threshold Converged? Maximum Force 0.001467 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.024051 0.001800 NO RMS Displacement 0.005043 0.001200 NO Predicted change in Energy= 3.504027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.289411 0.334225 -0.026623 2 8 0 1.022822 0.338302 -0.583767 3 8 0 -0.673445 0.327913 1.344394 4 6 0 -4.953957 1.051558 0.065335 5 6 0 -3.905371 1.744663 -0.440365 6 6 0 -2.760503 1.065108 -1.033214 7 6 0 -2.758472 -0.394920 -1.039172 8 6 0 -3.901422 -1.082482 -0.451891 9 6 0 -4.951935 -0.396454 0.059432 10 1 0 -1.507149 2.803798 -1.145480 11 1 0 -5.820093 1.556414 0.491963 12 1 0 -3.889174 2.834431 -0.436127 13 6 0 -1.622140 1.751872 -1.380537 14 6 0 -1.618185 -1.075644 -1.392084 15 1 0 -3.882179 -2.172198 -0.456531 16 1 0 -5.816652 -0.907189 0.481920 17 1 0 -0.930821 1.434089 -2.155262 18 1 0 -0.927845 -0.749642 -2.164272 19 1 0 -1.500256 -2.129133 -1.165629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425616 0.000000 3 O 1.423800 2.568118 0.000000 4 C 4.720276 6.054085 4.525753 0.000000 5 C 3.903292 5.126939 3.954478 1.354865 0.000000 6 C 2.766534 3.878633 3.248429 2.453209 1.457391 7 C 2.766436 3.878554 3.248263 2.851734 2.500353 8 C 3.903144 5.126811 3.954199 2.435052 2.827171 9 C 4.720214 6.054030 4.525628 1.448026 2.435052 10 H 2.972123 3.577002 3.608953 4.051777 2.714852 11 H 5.687805 7.033241 5.359463 1.089534 2.137951 12 H 4.401934 5.511820 4.449023 2.136319 1.089896 13 C 2.370437 3.103038 3.217597 3.698917 2.469235 14 C 2.370201 3.102827 3.217269 4.216211 3.753814 15 H 4.401699 5.511609 4.448580 3.437100 3.916964 16 H 5.687717 7.033160 5.359284 2.180477 3.396458 17 H 2.480366 2.736250 3.679329 4.611183 3.447503 18 H 2.480305 2.736187 3.679209 4.942170 4.249597 19 H 2.971803 3.576691 3.608449 4.853876 4.617021 6 7 8 9 10 6 C 0.000000 7 C 1.460041 0.000000 8 C 2.500355 1.457386 0.000000 9 C 2.851738 2.453205 1.354866 0.000000 10 H 2.146286 3.436409 4.617009 4.853862 0.000000 11 H 3.453786 3.940255 3.396459 2.180477 4.778982 12 H 2.181953 3.474314 3.916964 3.437100 2.485592 13 C 1.374099 2.452854 3.753807 4.216201 1.083985 14 C 2.452855 1.374113 2.469247 3.698930 3.888857 15 H 3.474316 2.181950 1.089897 2.136320 5.556614 16 H 3.940259 3.453782 2.137952 1.089534 5.915376 17 H 2.177815 2.816246 4.249597 4.942177 1.796640 18 H 2.816246 2.177813 3.447490 4.611171 3.741719 19 H 3.436412 2.146297 2.714866 4.051794 4.932976 11 12 13 14 15 11 H 0.000000 12 H 2.494619 0.000000 13 C 4.600791 2.683895 0.000000 14 C 5.304092 4.621681 2.827542 0.000000 15 H 4.307866 5.006676 4.621676 2.683908 0.000000 16 H 2.463627 4.307866 5.304082 4.600804 2.494619 17 H 5.561273 3.697058 1.085867 2.711765 4.959991 18 H 6.025576 4.959993 2.711799 1.085873 3.697044 19 H 5.915392 5.556624 3.888861 1.083987 2.485604 16 17 18 19 16 H 0.000000 17 H 6.025585 0.000000 18 H 5.561258 2.183752 0.000000 19 H 4.779000 3.741682 1.796647 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 1.811130 -0.000049 0.371417 2 8 0 3.124975 0.000104 -0.181929 3 8 0 1.423118 -0.000487 1.741327 4 6 0 -2.852697 0.723841 0.447033 5 6 0 -1.801722 1.413567 -0.058327 6 6 0 -0.656053 0.730176 -0.645191 7 6 0 -0.655963 -0.729865 -0.645436 8 6 0 -1.801530 -1.413604 -0.058792 9 6 0 -2.852599 -0.724185 0.446795 10 1 0 0.599951 2.466745 -0.760613 11 1 0 -3.719387 1.231513 0.869170 12 1 0 -1.784076 2.503321 -0.058301 13 6 0 0.484231 1.414061 -0.991890 14 6 0 0.484427 -1.413480 -0.992375 15 1 0 -1.783735 -2.503355 -0.059117 16 1 0 -3.719221 -1.232114 0.868765 17 1 0 1.177365 1.092332 -1.763358 18 1 0 1.177437 -1.091420 -1.763824 19 1 0 0.600287 -2.466231 -0.761462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034855 0.7009830 0.6546233 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 337.6845619850 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\gcw114\Desktop\2017comlab\chelat_ts_01_opt _pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000401 -0.000008 Ang= -0.05 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) = 0.400048488501E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0001 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 0.000295996 0.000001453 0.000198248 2 8 0.000039091 0.000000338 0.000002784 3 8 -0.000028535 0.000000823 0.000028499 4 6 0.000047770 0.000106883 -0.000017676 5 6 -0.000095318 0.000009069 0.000080631 6 6 0.000254341 0.000212001 -0.000106260 7 6 0.000257284 -0.000213155 -0.000110354 8 6 -0.000095176 -0.000009892 0.000080448 9 6 0.000048391 -0.000106636 -0.000018536 10 1 0.000016527 -0.000010414 0.000011777 11 1 -0.000002947 0.000001168 -0.000001587 12 1 -0.000000922 0.000001770 -0.000001712 13 6 -0.000419971 0.000013503 -0.000144808 14 6 -0.000424547 -0.000013455 -0.000146078 15 1 -0.000000899 -0.000001762 -0.000001791 16 1 -0.000002916 -0.000001187 -0.000001485 17 1 0.000048387 -0.000020020 0.000068352 18 1 0.000047772 0.000019041 0.000068071 19 1 0.000015671 0.000010475 0.000011477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424547 RMS 0.000122059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232125 RMS 0.000049634 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.04081 0.00515 0.00588 0.00698 0.00828 Eigenvalues --- 0.00859 0.01055 0.01372 0.01580 0.01604 Eigenvalues --- 0.01734 0.01964 0.02120 0.02226 0.02303 Eigenvalues --- 0.02549 0.02864 0.03021 0.03198 0.03502 Eigenvalues --- 0.03603 0.04346 0.06516 0.07898 0.10225 Eigenvalues --- 0.10355 0.10915 0.11042 0.11054 0.11448 Eigenvalues --- 0.14748 0.14847 0.15959 0.22832 0.23460 Eigenvalues --- 0.25894 0.26181 0.26980 0.27102 0.27500 Eigenvalues --- 0.27974 0.30220 0.36585 0.38635 0.42296 Eigenvalues --- 0.49897 0.52513 0.57368 0.61341 0.64414 Eigenvalues --- 0.70782 Eigenvectors required to have negative eigenvalues: R3 R4 D44 D38 D47 1 -0.52565 -0.52524 -0.29795 0.29735 -0.24580 D35 R5 R6 A10 R15 1 0.24526 -0.11142 -0.11088 0.11003 0.09145 RFO step: Lambda0=3.451883215D-06 Lambda=-1.04849129D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087798 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69402 0.00003 0.00000 0.00018 0.00018 2.69421 R2 2.69059 0.00004 0.00000 0.00024 0.00024 2.69084 R3 4.47948 0.00019 0.00000 -0.00445 -0.00445 4.47503 R4 4.47903 0.00019 0.00000 -0.00406 -0.00406 4.47497 R5 4.68721 0.00000 0.00000 -0.00189 -0.00189 4.68532 R6 4.68710 0.00000 0.00000 -0.00179 -0.00179 4.68531 R7 2.56032 -0.00005 0.00000 0.00009 0.00009 2.56041 R8 2.73637 0.00009 0.00000 -0.00008 -0.00008 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.75407 0.00008 0.00000 -0.00016 -0.00016 2.75391 R11 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.75908 0.00014 0.00000 -0.00036 -0.00036 2.75871 R13 2.59667 -0.00023 0.00000 0.00034 0.00034 2.59701 R14 2.75406 0.00008 0.00000 -0.00015 -0.00015 2.75391 R15 2.59670 -0.00023 0.00000 0.00032 0.00032 2.59702 R16 2.56033 -0.00005 0.00000 0.00008 0.00008 2.56041 R17 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.04843 -0.00001 0.00000 0.00004 0.00004 2.04847 R20 2.05199 0.00000 0.00000 0.00004 0.00004 2.05203 R21 2.05200 0.00000 0.00000 0.00003 0.00003 2.05204 R22 2.04844 -0.00001 0.00000 0.00003 0.00003 2.04847 A1 2.24542 0.00000 0.00000 -0.00119 -0.00119 2.24424 A2 1.86773 0.00003 0.00000 0.00165 0.00165 1.86938 A3 1.86773 0.00003 0.00000 0.00164 0.00164 1.86937 A4 1.47200 0.00002 0.00000 0.00163 0.00163 1.47363 A5 1.47200 0.00002 0.00000 0.00163 0.00163 1.47362 A6 1.98340 -0.00001 0.00000 -0.00100 -0.00100 1.98241 A7 1.98328 -0.00001 0.00000 -0.00086 -0.00086 1.98243 A8 2.43195 -0.00002 0.00000 -0.00072 -0.00072 2.43123 A9 2.43186 -0.00001 0.00000 -0.00060 -0.00060 2.43126 A10 1.27814 -0.00008 0.00000 0.00083 0.00083 1.27897 A11 1.18571 -0.00003 0.00000 0.00087 0.00087 1.18659 A12 1.18574 -0.00003 0.00000 0.00085 0.00085 1.18659 A13 0.91167 0.00000 0.00000 0.00073 0.00073 0.91241 A14 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A15 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A16 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A17 2.11914 0.00000 0.00000 -0.00009 -0.00009 2.11905 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.04444 0.00000 0.00000 0.00008 0.00008 2.04452 A20 2.05899 -0.00002 0.00000 0.00010 0.00010 2.05909 A21 2.11831 0.00001 0.00000 0.00019 0.00019 2.11850 A22 2.09163 0.00001 0.00000 -0.00046 -0.00046 2.09117 A23 2.05900 -0.00002 0.00000 0.00010 0.00010 2.05909 A24 2.09161 0.00001 0.00000 -0.00045 -0.00045 2.09116 A25 2.11832 0.00001 0.00000 0.00019 0.00019 2.11851 A26 2.11914 0.00000 0.00000 -0.00009 -0.00009 2.11905 A27 2.04445 0.00000 0.00000 0.00008 0.00008 2.04452 A28 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A29 2.10477 0.00002 0.00000 -0.00001 -0.00001 2.10477 A30 2.05564 -0.00001 0.00000 0.00004 0.00004 2.05568 A31 2.12276 -0.00001 0.00000 -0.00003 -0.00003 2.12273 A32 1.59330 0.00005 0.00000 0.00106 0.00106 1.59436 A33 1.97890 -0.00003 0.00000 -0.00096 -0.00096 1.97793 A34 2.11540 0.00000 0.00000 -0.00019 -0.00019 2.11521 A35 2.16700 0.00005 0.00000 -0.00009 -0.00009 2.16690 A36 1.95107 -0.00002 0.00000 -0.00015 -0.00015 1.95092 A37 1.59338 0.00005 0.00000 0.00099 0.00099 1.59438 A38 1.97877 -0.00003 0.00000 -0.00084 -0.00084 1.97793 A39 2.16696 0.00005 0.00000 -0.00007 -0.00007 2.16689 A40 2.11540 0.00000 0.00000 -0.00019 -0.00019 2.11521 A41 1.95107 -0.00002 0.00000 -0.00014 -0.00014 1.95092 D1 2.68056 -0.00003 0.00000 0.00093 0.00093 2.68149 D2 -1.42007 -0.00001 0.00000 0.00098 0.00098 -1.41910 D3 -1.02159 0.00000 0.00000 -0.00016 -0.00016 -1.02175 D4 1.16097 0.00002 0.00000 -0.00011 -0.00011 1.16086 D5 0.88038 -0.00004 0.00000 -0.00064 -0.00064 0.87975 D6 3.06294 -0.00002 0.00000 -0.00059 -0.00059 3.06235 D7 1.34731 -0.00002 0.00000 -0.00050 -0.00050 1.34681 D8 -2.75332 -0.00001 0.00000 -0.00046 -0.00046 -2.75377 D9 -2.68056 0.00003 0.00000 -0.00095 -0.00095 -2.68150 D10 1.42007 0.00001 0.00000 -0.00099 -0.00099 1.41908 D11 1.02173 0.00000 0.00000 -0.00002 -0.00002 1.02172 D12 -1.16082 -0.00002 0.00000 -0.00006 -0.00006 -1.16089 D13 -0.88039 0.00003 0.00000 0.00064 0.00064 -0.87975 D14 -3.06294 0.00002 0.00000 0.00059 0.00059 -3.06235 D15 -1.34729 0.00002 0.00000 0.00048 0.00048 -1.34681 D16 2.75334 0.00001 0.00000 0.00043 0.00044 2.75377 D17 0.02593 0.00000 0.00000 0.00007 0.00007 0.02600 D18 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D19 -3.12076 0.00000 0.00000 0.00008 0.00008 -3.12068 D20 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D23 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.02527 0.00000 0.00000 -0.00008 -0.00008 -0.02534 D26 -2.98591 0.00000 0.00000 0.00102 0.00102 -2.98489 D27 3.13341 0.00000 0.00000 -0.00001 -0.00001 3.13340 D28 0.17277 0.00000 0.00000 0.00109 0.00109 0.17386 D29 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D30 -2.96351 0.00000 0.00000 0.00102 0.00102 -2.96249 D31 2.96350 0.00000 0.00000 -0.00100 -0.00100 2.96249 D32 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D33 2.16299 0.00000 0.00000 0.00000 0.00000 2.16300 D34 0.09411 0.00000 0.00000 0.00050 0.00050 0.09462 D35 -2.68621 -0.00008 0.00000 0.00204 0.00204 -2.68416 D36 -0.79432 -0.00001 0.00000 0.00107 0.00107 -0.79325 D37 -2.86320 0.00000 0.00000 0.00157 0.00157 -2.86164 D38 0.63966 -0.00008 0.00000 0.00311 0.00310 0.64277 D39 0.02529 0.00000 0.00000 0.00006 0.00006 0.02534 D40 -3.13339 0.00000 0.00000 -0.00001 -0.00001 -3.13340 D41 2.98592 0.00000 0.00000 -0.00104 -0.00104 2.98488 D42 -0.17276 0.00000 0.00000 -0.00111 -0.00111 -0.17387 D43 0.79443 0.00000 0.00000 -0.00117 -0.00117 0.79326 D44 -0.63979 0.00008 0.00000 -0.00301 -0.00301 -0.64280 D45 2.86321 0.00000 0.00000 -0.00157 -0.00157 2.86165 D46 -2.16288 0.00000 0.00000 -0.00011 -0.00011 -2.16299 D47 2.68609 0.00008 0.00000 -0.00195 -0.00195 2.68414 D48 -0.09409 0.00000 0.00000 -0.00051 -0.00051 -0.09460 D49 -0.02594 0.00000 0.00000 -0.00007 -0.00007 -0.02600 D50 3.12075 0.00000 0.00000 -0.00007 -0.00007 3.12068 D51 3.13347 0.00000 0.00000 0.00001 0.00001 3.13348 D52 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003951 0.001800 NO RMS Displacement 0.000878 0.001200 YES Predicted change in Energy= 1.201840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.289732 0.334310 -0.028508 2 8 0 1.023453 0.338376 -0.583650 3 8 0 -0.674305 0.328179 1.342492 4 6 0 -4.954084 1.051528 0.065318 5 6 0 -3.905467 1.744638 -0.440431 6 6 0 -2.760808 1.064983 -1.033367 7 6 0 -2.758802 -0.394852 -1.039353 8 6 0 -3.901579 -1.082494 -0.452028 9 6 0 -4.952094 -0.396443 0.059378 10 1 0 -1.505985 2.802838 -1.143389 11 1 0 -5.820177 1.556427 0.491984 12 1 0 -3.889225 2.834401 -0.436176 13 6 0 -1.621669 1.751272 -1.379797 14 6 0 -1.617776 -1.075138 -1.391383 15 1 0 -3.882341 -2.172206 -0.456712 16 1 0 -5.816791 -0.907204 0.481877 17 1 0 -0.931299 1.434447 -2.155791 18 1 0 -0.928305 -0.750063 -2.164762 19 1 0 -1.499201 -2.128289 -1.163614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425712 0.000000 3 O 1.423930 2.567589 0.000000 4 C 4.720104 6.054807 4.524479 0.000000 5 C 3.902850 5.127605 3.952920 1.354910 0.000000 6 C 2.765834 3.879540 3.246703 2.453110 1.457309 7 C 2.765825 3.879528 3.246704 2.851592 2.500194 8 C 3.902838 5.127586 3.952923 2.435049 2.827159 9 C 4.720099 6.054799 4.524481 1.447985 2.435050 10 H 2.969152 3.575603 3.604890 4.051844 2.715041 11 H 5.687732 7.033911 5.358353 1.089534 2.137975 12 H 4.401476 5.512376 4.447529 2.136365 1.089892 13 C 2.368083 3.102707 3.214584 3.699052 2.469450 14 C 2.368052 3.102667 3.214578 4.216116 3.753528 15 H 4.401456 5.512345 4.447534 3.437093 3.916947 16 H 5.687726 7.033900 5.358357 2.180463 3.396481 17 H 2.479363 2.737527 3.678024 4.611155 3.447369 18 H 2.479359 2.737512 3.678037 4.942255 4.249746 19 H 2.969120 3.575553 3.604894 4.853630 4.616565 6 7 8 9 10 6 C 0.000000 7 C 1.459849 0.000000 8 C 2.500195 1.457307 0.000000 9 C 2.851594 2.453109 1.354910 0.000000 10 H 2.146352 3.435927 4.616564 4.853629 0.000000 11 H 3.453687 3.940115 3.396481 2.180463 4.779146 12 H 2.181926 3.474155 3.916947 3.437094 2.486157 13 C 1.374280 2.452513 3.753529 4.216116 1.084004 14 C 2.452512 1.374283 2.469454 3.699055 3.887505 15 H 3.474156 2.181925 1.089892 2.136365 5.556047 16 H 3.940117 3.453686 2.137975 1.089534 5.915146 17 H 2.177944 2.816475 4.249749 4.942258 1.796585 18 H 2.816472 2.177943 3.447365 4.611151 3.741661 19 H 3.435928 2.146354 2.715043 4.051847 4.931173 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 C 4.600978 2.684288 0.000000 14 C 5.303997 4.621298 2.826436 0.000000 15 H 4.307892 5.006654 4.621299 2.684292 0.000000 16 H 2.463654 4.307893 5.303996 4.600981 2.494649 17 H 5.561180 3.696792 1.085889 2.711749 4.960188 18 H 6.025662 4.960185 2.711752 1.085891 3.696790 19 H 5.915147 5.556048 3.887509 1.084005 2.486160 16 17 18 19 16 H 0.000000 17 H 6.025666 0.000000 18 H 5.561176 2.184530 0.000000 19 H 4.779149 3.741659 1.796587 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 1.810793 -0.000002 0.370481 2 8 0 3.125748 -0.000011 -0.180471 3 8 0 1.421838 0.000014 1.740258 4 6 0 -2.852838 0.723981 0.446453 5 6 0 -1.801655 1.413575 -0.058774 6 6 0 -0.656050 0.729928 -0.645258 7 6 0 -0.656042 -0.729921 -0.645260 8 6 0 -1.801639 -1.413584 -0.058780 9 6 0 -2.852831 -0.724004 0.446449 10 1 0 0.601519 2.465598 -0.758383 11 1 0 -3.719590 1.231810 0.868277 12 1 0 -1.783920 2.503322 -0.058929 13 6 0 0.485137 1.413230 -0.990852 14 6 0 0.485160 -1.413206 -0.990850 15 1 0 -1.783892 -2.503331 -0.058940 16 1 0 -3.719577 -1.231845 0.868270 17 1 0 1.177542 1.092282 -1.763330 18 1 0 1.177544 -1.092249 -1.763345 19 1 0 0.601550 -2.465576 -0.758392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052600 0.7011174 0.6546348 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 337.7112748848 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\gcw114\Desktop\2017comlab\chelat_ts_01_opt _pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000090 0.000013 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) = 0.400173605448E-02 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0001 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 0.000009139 0.000000608 0.000008568 2 8 0.000001374 0.000000010 -0.000000282 3 8 -0.000000209 -0.000000338 0.000001707 4 6 0.000001554 0.000003985 -0.000000517 5 6 -0.000003375 0.000000594 0.000003165 6 6 0.000008058 0.000007592 -0.000003786 7 6 0.000010174 -0.000008111 -0.000004409 8 6 -0.000003539 -0.000000687 0.000003435 9 6 0.000001715 -0.000003982 -0.000000591 10 1 0.000000715 -0.000000303 0.000000564 11 1 -0.000000112 0.000000046 -0.000000064 12 1 -0.000000073 0.000000091 -0.000000109 13 6 -0.000013253 0.000000499 -0.000006318 14 6 -0.000015910 -0.000000601 -0.000007232 15 1 -0.000000063 -0.000000076 -0.000000140 16 1 -0.000000137 -0.000000054 -0.000000065 17 1 0.000001332 -0.000000479 0.000002266 18 1 0.000001607 0.000000355 0.000002909 19 1 0.000001001 0.000000852 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015910 RMS 0.000004424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008744 RMS 0.000001797 Search for a saddle point. Step number 4 out of a maximum of 114 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 --- -0.03886 0.00515 0.00588 0.00692 0.00829 Eigenvalues --- 0.00857 0.01055 0.01371 0.01503 0.01602 Eigenvalues --- 0.01735 0.01964 0.02143 0.02226 0.02304 Eigenvalues --- 0.02549 0.02864 0.03024 0.03207 0.03502 Eigenvalues --- 0.03598 0.04326 0.06514 0.07897 0.10239 Eigenvalues --- 0.10355 0.10915 0.11042 0.11055 0.11448 Eigenvalues --- 0.14748 0.14847 0.15958 0.22831 0.23462 Eigenvalues --- 0.25895 0.26181 0.26982 0.27101 0.27500 Eigenvalues --- 0.27974 0.30225 0.36627 0.38635 0.42297 Eigenvalues --- 0.49897 0.52514 0.57367 0.61372 0.64414 Eigenvalues --- 0.70783 Eigenvectors required to have negative eigenvalues: R4 R3 D44 D38 D47 1 -0.52751 -0.52518 -0.29665 0.29544 -0.24162 D35 R6 R5 A10 R15 1 0.24078 -0.11774 -0.11674 0.10933 0.08938 RFO step: Lambda0=4.735366734D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003361 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 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R2 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R3 4.47503 0.00001 0.00000 -0.00019 -0.00019 4.47484 R4 4.47497 0.00001 0.00000 -0.00014 -0.00014 4.47483 R5 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68527 R6 4.68531 0.00000 0.00000 -0.00004 -0.00004 4.68527 R7 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R13 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R14 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R15 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R16 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R17 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R21 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R22 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 A2 1.86938 0.00000 0.00000 0.00002 0.00002 1.86940 A3 1.86937 0.00000 0.00000 0.00004 0.00004 1.86940 A4 1.47363 0.00000 0.00000 0.00002 0.00002 1.47365 A5 1.47362 0.00000 0.00000 0.00003 0.00003 1.47365 A6 1.98241 0.00000 0.00000 0.00002 0.00002 1.98242 A7 1.98243 0.00000 0.00000 -0.00001 -0.00001 1.98242 A8 2.43123 0.00000 0.00000 0.00003 0.00003 2.43126 A9 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A10 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A11 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A12 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A13 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A14 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A17 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A20 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A21 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A22 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A23 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A24 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A25 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A26 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A27 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A28 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A29 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A30 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A31 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A32 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A33 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97788 A34 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A35 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16690 A36 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A37 1.59438 0.00000 0.00000 0.00003 0.00003 1.59441 A38 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97788 A39 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A40 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A41 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 D1 2.68149 0.00000 0.00000 0.00002 0.00002 2.68151 D2 -1.41910 0.00000 0.00000 0.00002 0.00002 -1.41907 D3 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02175 D4 1.16086 0.00000 0.00000 -0.00001 -0.00001 1.16084 D5 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D6 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D7 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D8 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D9 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D10 1.41908 0.00000 0.00000 0.00000 0.00000 1.41908 D11 1.02172 0.00000 0.00000 0.00005 0.00005 1.02177 D12 -1.16089 0.00000 0.00000 0.00005 0.00005 -1.16083 D13 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D14 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D15 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D16 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D17 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D18 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D19 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D20 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D23 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D26 -2.98489 0.00000 0.00000 0.00006 0.00006 -2.98483 D27 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D28 0.17386 0.00000 0.00000 0.00006 0.00006 0.17392 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.96249 0.00000 0.00000 0.00005 0.00005 -2.96244 D31 2.96249 0.00000 0.00000 -0.00005 -0.00005 2.96244 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.16300 0.00000 0.00000 -0.00002 -0.00002 2.16298 D34 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D35 -2.68416 0.00000 0.00000 0.00008 0.00008 -2.68408 D36 -0.79325 0.00000 0.00000 0.00003 0.00003 -0.79322 D37 -2.86164 0.00000 0.00000 0.00007 0.00007 -2.86157 D38 0.64277 0.00000 0.00000 0.00013 0.00013 0.64290 D39 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D40 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D41 2.98488 0.00000 0.00000 -0.00005 -0.00005 2.98483 D42 -0.17387 0.00000 0.00000 -0.00006 -0.00006 -0.17392 D43 0.79326 0.00000 0.00000 -0.00004 -0.00004 0.79322 D44 -0.64280 0.00000 0.00000 -0.00011 -0.00011 -0.64291 D45 2.86165 0.00000 0.00000 -0.00008 -0.00008 2.86157 D46 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16297 D47 2.68414 0.00000 0.00000 -0.00006 -0.00006 2.68408 D48 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D49 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D50 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D51 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D52 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy= 1.699697D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4257 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4239 -DE/DX = 0.0 ! ! R3 R(1,13) 2.3681 -DE/DX = 0.0 ! ! R4 R(1,14) 2.3681 -DE/DX = 0.0 ! ! R5 R(1,17) 2.4794 -DE/DX = 0.0 ! ! R6 R(1,18) 2.4794 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R8 R(4,9) 1.448 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4573 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4598 -DE/DX = 0.0 ! ! R13 R(6,13) 1.3743 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4573 -DE/DX = 0.0 ! ! R15 R(7,14) 1.3743 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3549 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0899 -DE/DX = 0.0 ! ! R18 R(9,16) 1.0895 -DE/DX = 0.0 ! ! R19 R(10,13) 1.084 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0859 -DE/DX = 0.0 ! ! R21 R(14,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(14,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.5854 -DE/DX = 0.0 ! ! A2 A(2,1,13) 107.1074 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.1068 -DE/DX = 0.0 ! ! A4 A(2,1,17) 84.4329 -DE/DX = 0.0 ! ! A5 A(2,1,18) 84.4324 -DE/DX = 0.0 ! ! A6 A(3,1,13) 113.5835 -DE/DX = 0.0 ! ! A7 A(3,1,14) 113.5848 -DE/DX = 0.0 ! ! A8 A(3,1,17) 139.2994 -DE/DX = 0.0 ! ! A9 A(3,1,18) 139.3009 -DE/DX = 0.0 ! ! A10 A(13,1,14) 73.2794 -DE/DX = 0.0 ! ! A11 A(13,1,18) 67.9865 -DE/DX = 0.0 ! ! A12 A(14,1,17) 67.9868 -DE/DX = 0.0 ! ! A13 A(17,1,18) 52.2771 -DE/DX = 0.0 ! ! A14 A(5,4,9) 120.5942 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(9,4,11) 117.7816 -DE/DX = 0.0 ! ! A17 A(4,5,6) 121.4124 -DE/DX = 0.0 ! ! A18 A(4,5,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(6,5,12) 117.1425 -DE/DX = 0.0 ! ! A20 A(5,6,7) 117.9772 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.3814 -DE/DX = 0.0 ! ! A22 A(7,6,13) 119.8151 -DE/DX = 0.0 ! ! A23 A(6,7,8) 117.9774 -DE/DX = 0.0 ! ! A24 A(6,7,14) 119.8148 -DE/DX = 0.0 ! ! A25 A(8,7,14) 121.3815 -DE/DX = 0.0 ! ! A26 A(7,8,9) 121.4124 -DE/DX = 0.0 ! ! A27 A(7,8,15) 117.1426 -DE/DX = 0.0 ! ! A28 A(9,8,15) 121.4376 -DE/DX = 0.0 ! ! A29 A(4,9,8) 120.5942 -DE/DX = 0.0 ! ! A30 A(4,9,16) 117.7816 -DE/DX = 0.0 ! ! A31 A(8,9,16) 121.6236 -DE/DX = 0.0 ! ! A32 A(1,13,6) 91.3503 -DE/DX = 0.0 ! ! A33 A(1,13,10) 113.3272 -DE/DX = 0.0 ! ! A34 A(6,13,10) 121.1929 -DE/DX = 0.0 ! ! A35 A(6,13,17) 124.1543 -DE/DX = 0.0 ! ! A36 A(10,13,17) 111.7795 -DE/DX = 0.0 ! ! A37 A(1,14,7) 91.3511 -DE/DX = 0.0 ! ! A38 A(1,14,19) 113.327 -DE/DX = 0.0 ! ! A39 A(7,14,18) 124.1538 -DE/DX = 0.0 ! ! A40 A(7,14,19) 121.1927 -DE/DX = 0.0 ! ! A41 A(18,14,19) 111.7796 -DE/DX = 0.0 ! ! D1 D(2,1,13,6) 153.6379 -DE/DX = 0.0 ! ! D2 D(2,1,13,10) -81.3082 -DE/DX = 0.0 ! ! D3 D(3,1,13,6) -58.5417 -DE/DX = 0.0 ! ! D4 D(3,1,13,10) 66.5122 -DE/DX = 0.0 ! ! D5 D(14,1,13,6) 50.4057 -DE/DX = 0.0 ! ! D6 D(14,1,13,10) 175.4596 -DE/DX = 0.0 ! ! D7 D(18,1,13,6) 77.1665 -DE/DX = 0.0 ! ! D8 D(18,1,13,10) -157.7796 -DE/DX = 0.0 ! ! D9 D(2,1,14,7) -153.6388 -DE/DX = 0.0 ! ! D10 D(2,1,14,19) 81.3071 -DE/DX = 0.0 ! ! D11 D(3,1,14,7) 58.5401 -DE/DX = 0.0 ! ! D12 D(3,1,14,19) -66.514 -DE/DX = 0.0 ! ! D13 D(13,1,14,7) -50.4057 -DE/DX = 0.0 ! ! D14 D(13,1,14,19) -175.4598 -DE/DX = 0.0 ! ! D15 D(17,1,14,7) -77.1664 -DE/DX = 0.0 ! ! D16 D(17,1,14,19) 157.7795 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 1.4898 -DE/DX = 0.0 ! ! D18 D(9,4,5,12) -179.5353 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -178.8019 -DE/DX = 0.0 ! ! D20 D(11,4,5,12) 0.1731 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0001 -DE/DX = 0.0 ! ! D22 D(5,4,9,16) 179.7194 -DE/DX = 0.0 ! ! D23 D(11,4,9,8) -179.7193 -DE/DX = 0.0 ! ! D24 D(11,4,9,16) 0.0001 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -1.4522 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) -171.0214 -DE/DX = 0.0 ! ! D27 D(12,5,6,7) 179.5306 -DE/DX = 0.0 ! ! D28 D(12,5,6,13) 9.9614 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0001 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -169.738 -DE/DX = 0.0 ! ! D31 D(13,6,7,8) 169.7384 -DE/DX = 0.0 ! ! D32 D(13,6,7,14) 0.0003 -DE/DX = 0.0 ! ! D33 D(5,6,13,1) 123.9306 -DE/DX = 0.0 ! ! D34 D(5,6,13,10) 5.4211 -DE/DX = 0.0 ! ! D35 D(5,6,13,17) -153.7913 -DE/DX = 0.0 ! ! D36 D(7,6,13,1) -45.4501 -DE/DX = 0.0 ! ! D37 D(7,6,13,10) -163.9597 -DE/DX = 0.0 ! ! D38 D(7,6,13,17) 36.828 -DE/DX = 0.0 ! ! D39 D(6,7,8,9) 1.452 -DE/DX = 0.0 ! ! D40 D(6,7,8,15) -179.5307 -DE/DX = 0.0 ! ! D41 D(14,7,8,9) 171.021 -DE/DX = 0.0 ! ! D42 D(14,7,8,15) -9.9618 -DE/DX = 0.0 ! ! D43 D(6,7,14,1) 45.4506 -DE/DX = 0.0 ! ! D44 D(6,7,14,18) -36.8297 -DE/DX = 0.0 ! ! D45 D(6,7,14,19) 163.9603 -DE/DX = 0.0 ! ! D46 D(8,7,14,1) -123.93 -DE/DX = 0.0 ! ! D47 D(8,7,14,18) 153.7898 -DE/DX = 0.0 ! ! D48 D(8,7,14,19) -5.4202 -DE/DX = 0.0 ! ! D49 D(7,8,9,4) -1.4898 -DE/DX = 0.0 ! ! D50 D(7,8,9,16) 178.8018 -DE/DX = 0.0 ! ! D51 D(15,8,9,4) 179.5352 -DE/DX = 0.0 ! ! D52 D(15,8,9,16) -0.1732 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.289732 0.334310 -0.028508 2 8 0 1.023453 0.338376 -0.583650 3 8 0 -0.674305 0.328179 1.342492 4 6 0 -4.954084 1.051528 0.065318 5 6 0 -3.905467 1.744638 -0.440431 6 6 0 -2.760808 1.064983 -1.033367 7 6 0 -2.758802 -0.394852 -1.039353 8 6 0 -3.901579 -1.082494 -0.452028 9 6 0 -4.952094 -0.396443 0.059378 10 1 0 -1.505985 2.802838 -1.143389 11 1 0 -5.820177 1.556427 0.491984 12 1 0 -3.889225 2.834401 -0.436176 13 6 0 -1.621669 1.751272 -1.379797 14 6 0 -1.617776 -1.075138 -1.391383 15 1 0 -3.882341 -2.172206 -0.456712 16 1 0 -5.816791 -0.907204 0.481877 17 1 0 -0.931299 1.434447 -2.155791 18 1 0 -0.928305 -0.750063 -2.164762 19 1 0 -1.499201 -2.128289 -1.163614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425712 0.000000 3 O 1.423930 2.567589 0.000000 4 C 4.720104 6.054807 4.524479 0.000000 5 C 3.902850 5.127605 3.952920 1.354910 0.000000 6 C 2.765834 3.879540 3.246703 2.453110 1.457309 7 C 2.765825 3.879528 3.246704 2.851592 2.500194 8 C 3.902838 5.127586 3.952923 2.435049 2.827159 9 C 4.720099 6.054799 4.524481 1.447985 2.435050 10 H 2.969152 3.575603 3.604890 4.051844 2.715041 11 H 5.687732 7.033911 5.358353 1.089534 2.137975 12 H 4.401476 5.512376 4.447529 2.136365 1.089892 13 C 2.368083 3.102707 3.214584 3.699052 2.469450 14 C 2.368052 3.102667 3.214578 4.216116 3.753528 15 H 4.401456 5.512345 4.447534 3.437093 3.916947 16 H 5.687726 7.033900 5.358357 2.180463 3.396481 17 H 2.479363 2.737527 3.678024 4.611155 3.447369 18 H 2.479359 2.737512 3.678037 4.942255 4.249746 19 H 2.969120 3.575553 3.604894 4.853630 4.616565 6 7 8 9 10 6 C 0.000000 7 C 1.459849 0.000000 8 C 2.500195 1.457307 0.000000 9 C 2.851594 2.453109 1.354910 0.000000 10 H 2.146352 3.435927 4.616564 4.853629 0.000000 11 H 3.453687 3.940115 3.396481 2.180463 4.779146 12 H 2.181926 3.474155 3.916947 3.437094 2.486157 13 C 1.374280 2.452513 3.753529 4.216116 1.084004 14 C 2.452512 1.374283 2.469454 3.699055 3.887505 15 H 3.474156 2.181925 1.089892 2.136365 5.556047 16 H 3.940117 3.453686 2.137975 1.089534 5.915146 17 H 2.177944 2.816475 4.249749 4.942258 1.796585 18 H 2.816472 2.177943 3.447365 4.611151 3.741661 19 H 3.435928 2.146354 2.715043 4.051847 4.931173 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 C 4.600978 2.684288 0.000000 14 C 5.303997 4.621298 2.826436 0.000000 15 H 4.307892 5.006654 4.621299 2.684292 0.000000 16 H 2.463654 4.307893 5.303996 4.600981 2.494649 17 H 5.561180 3.696792 1.085889 2.711749 4.960188 18 H 6.025662 4.960185 2.711752 1.085891 3.696790 19 H 5.915147 5.556048 3.887509 1.084005 2.486160 16 17 18 19 16 H 0.000000 17 H 6.025666 0.000000 18 H 5.561176 2.184530 0.000000 19 H 4.779149 3.741659 1.796587 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 1.810793 -0.000002 0.370481 2 8 0 3.125748 -0.000011 -0.180471 3 8 0 1.421838 0.000014 1.740258 4 6 0 -2.852838 0.723981 0.446453 5 6 0 -1.801655 1.413575 -0.058774 6 6 0 -0.656050 0.729928 -0.645258 7 6 0 -0.656042 -0.729921 -0.645260 8 6 0 -1.801639 -1.413584 -0.058780 9 6 0 -2.852831 -0.724004 0.446449 10 1 0 0.601519 2.465598 -0.758383 11 1 0 -3.719590 1.231810 0.868277 12 1 0 -1.783920 2.503322 -0.058929 13 6 0 0.485137 1.413230 -0.990852 14 6 0 0.485160 -1.413206 -0.990850 15 1 0 -1.783892 -2.503331 -0.058940 16 1 0 -3.719577 -1.231845 0.868270 17 1 0 1.177542 1.092282 -1.763330 18 1 0 1.177544 -1.092249 -1.763345 19 1 0 0.601550 -2.465576 -0.758392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052600 0.7011174 0.6546348 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 S 1S 0.63389 -0.02777 -0.00743 -0.02250 0.00000 2 1PX 0.15142 -0.12077 -0.30235 0.09624 0.00000 3 1PY 0.00000 0.00000 0.00000 0.00000 0.04853 4 1PZ 0.14321 0.00140 0.36665 0.07498 0.00000 5 1D 0 0.04154 0.00558 0.07699 0.00422 0.00000 6 1D+1 -0.07306 0.01519 0.00930 -0.01605 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00366 8 1D+2 0.05204 -0.01259 -0.04377 0.00717 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00447 10 2 O 1S 0.42851 -0.15836 -0.57015 0.08781 0.00000 11 1PX -0.22783 0.04864 0.17943 -0.00867 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.01146 13 1PZ 0.12375 -0.03187 -0.04357 0.03046 0.00000 14 3 O 1S 0.44563 0.02141 0.58785 0.06688 0.00000 15 1PX 0.09695 -0.01912 0.02875 0.02637 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 17 1PZ -0.24612 -0.00877 -0.18223 -0.00623 0.00000 18 4 C 1S 0.00847 0.29618 -0.04784 0.38777 0.17280 19 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 20 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 21 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 22 5 C 1S 0.01806 0.32674 -0.04902 0.17464 0.38234 23 1PX 0.00965 0.01727 0.00023 -0.15220 0.03734 24 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 25 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 26 6 C 1S 0.06066 0.41303 -0.05960 -0.25027 0.30073 27 1PX 0.02543 -0.02945 0.00347 -0.18556 -0.00027 28 1PY -0.01004 -0.06034 0.00581 0.02707 0.20439 29 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 30 7 C 1S 0.06066 0.41303 -0.05960 -0.25026 -0.30073 31 1PX 0.02543 -0.02946 0.00347 -0.18556 0.00027 32 1PY 0.01004 0.06034 -0.00581 -0.02707 0.20439 33 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 34 8 C 1S 0.01806 0.32674 -0.04902 0.17464 -0.38234 35 1PX 0.00965 0.01727 0.00023 -0.15220 -0.03734 36 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 37 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 38 9 C 1S 0.00847 0.29618 -0.04784 0.38777 -0.17280 39 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 40 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 41 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 42 10 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 43 11 H 1S 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0.98471 36 1PY 1.07192 37 1PZ 1.00485 38 9 C 1S 1.10810 39 1PX 1.03477 40 1PY 0.99098 41 1PZ 0.99167 42 10 H 1S 0.83412 43 11 H 1S 0.84977 44 12 H 1S 0.84451 45 13 C 1S 1.13338 46 1PX 1.05872 47 1PY 1.13172 48 1PZ 1.08880 49 14 C 1S 1.13338 50 1PX 1.05872 51 1PY 1.13172 52 1PZ 1.08880 53 15 H 1S 0.84451 54 16 H 1S 0.84977 55 17 H 1S 0.82430 56 18 H 1S 0.82430 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.659679 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.672854 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.643889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172172 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.948785 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 C 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 H 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 3.948790 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.172172 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.125511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 C 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 H 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 C 4.412619 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412618 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 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 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834117 Mulliken charges: 1 1 S 1.340321 2 O -0.672854 3 O -0.643889 4 C -0.125511 5 C -0.172172 6 C 0.051215 7 C 0.051210 8 C -0.172172 9 C -0.125511 10 H 0.165884 11 H 0.150227 12 H 0.155486 13 C -0.412619 14 C -0.412618 15 H 0.155486 16 H 0.150227 17 H 0.175703 18 H 0.175703 19 H 0.165883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.340321 2 O -0.672854 3 O -0.643889 4 C 0.024716 5 C -0.016685 6 C 0.051215 7 C 0.051210 8 C -0.016685 9 C 0.024716 13 C -0.071033 14 C -0.071032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2224 Y= 0.0000 Z= -1.9529 Tot= 3.7680 N-N= 3.377112748848D+02 E-N=-6.035214917712D+02 KE=-3.434124182662D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109518 -1.101019 3 O -1.091791 -0.871275 4 O -1.031673 -1.024893 5 O -0.997331 -1.002863 6 O -0.910145 -0.910249 7 O -0.858970 -0.859475 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731249 -0.607861 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554953 -0.472069 15 O -0.552544 -0.403008 16 O -0.541594 -0.426813 17 O -0.537175 -0.519992 18 O -0.532716 -0.426750 19 O -0.521923 -0.533826 20 O -0.512252 -0.481293 21 O -0.481916 -0.442143 22 O -0.466790 -0.448289 23 O -0.443617 -0.438849 24 O -0.435138 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381824 27 O -0.398904 -0.404882 28 O -0.329451 -0.289449 29 O -0.329426 -0.354808 30 V -0.054838 -0.293518 31 V -0.015583 -0.176820 32 V 0.016252 -0.263520 33 V 0.027783 -0.230594 34 V 0.046737 -0.097467 35 V 0.082052 -0.238586 36 V 0.102046 -0.037327 37 V 0.130767 -0.214236 38 V 0.134064 -0.206935 39 V 0.148556 -0.229274 40 V 0.159655 -0.195997 41 V 0.169938 -0.217923 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196617 -0.235348 45 V 0.197517 -0.222738 46 V 0.201914 -0.240599 47 V 0.204241 -0.244153 48 V 0.208172 -0.268417 49 V 0.213879 -0.230407 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220598 -0.224944 53 V 0.289543 -0.077367 54 V 0.292951 -0.123734 55 V 0.301234 -0.085612 56 V 0.302125 -0.106762 57 V 0.337431 -0.036239 Total kinetic energy from orbitals=-3.434124182662D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RPM6|ZDO|C8H8O2S1|GCW114|03-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||chelat_ts_01_pm6||0,1|S,-0.2897324796,0. 3343100648,-0.0285077096|O,1.0234525304,0.338375956,-0.5836500508|O,-0 .6743054585,0.3281794879,1.3424923913|C,-4.9540839764,1.0515283057,0.0 653175204|C,-3.9054667792,1.7446384122,-0.4404312043|C,-2.7608079833,1 .0649829672,-1.0333670583|C,-2.7588015826,-0.3948521293,-1.0393531313| C,-3.9015793604,-1.0824944177,-0.4520276839|C,-4.9520935852,-0.3964429 756,0.0593777049|H,-1.5059852817,2.802838457,-1.1433887735|H,-5.820177 1789,1.5564268623,0.4919840843|H,-3.8892250047,2.834400646,-0.43617550 75|C,-1.6216687601,1.7512717953,-1.3797970413|C,-1.6177758685,-1.07513 7603,-1.3913829168|H,-3.8823408218,-2.1722061363,-0.4567117372|H,-5.81 67907474,-0.9072044298,0.4818769696|H,-0.9312990048,1.4344467685,-2.15 57909571|H,-0.9283052475,-0.7500629497,-2.1647619089|H,-1.4992014597,- 2.1282888015,-1.16361399||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040 017|RMSD=8.149e-009|RMSF=4.424e-006|Dipole=-1.2702438,0.0013808,-0.764 2663|PG=C01 [X(C8H8O2S1)]||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 03 15:26:04 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\chelat_ts_01_opt _pm6.chk" ---------------- chelat_ts_01_pm6 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.2897324796,0.3343100648,-0.0285077096 O,0,1.0234525304,0.338375956,-0.5836500508 O,0,-0.6743054585,0.3281794879,1.3424923913 C,0,-4.9540839764,1.0515283057,0.0653175204 C,0,-3.9054667792,1.7446384122,-0.4404312043 C,0,-2.7608079833,1.0649829672,-1.0333670583 C,0,-2.7588015826,-0.3948521293,-1.0393531313 C,0,-3.9015793604,-1.0824944177,-0.4520276839 C,0,-4.9520935852,-0.3964429756,0.0593777049 H,0,-1.5059852817,2.802838457,-1.1433887735 H,0,-5.8201771789,1.5564268623,0.4919840843 H,0,-3.8892250047,2.834400646,-0.4361755075 C,0,-1.6216687601,1.7512717953,-1.3797970413 C,0,-1.6177758685,-1.075137603,-1.3913829168 H,0,-3.8823408218,-2.1722061363,-0.4567117372 H,0,-5.8167907474,-0.9072044298,0.4818769696 H,0,-0.9312990048,1.4344467685,-2.1557909571 H,0,-0.9283052475,-0.7500629497,-2.1647619089 H,0,-1.4992014597,-2.1282888015,-1.16361399 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4257 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4239 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.3681 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.3681 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.4794 calculate D2E/DX2 analytically ! ! R6 R(1,18) 2.4794 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3549 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4573 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4598 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.3743 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4573 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.3743 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3549 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(9,16) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(10,13) 1.084 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.0859 calculate D2E/DX2 analytically ! ! R22 R(14,19) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.5854 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 107.1074 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 107.1068 calculate D2E/DX2 analytically ! ! A4 A(2,1,17) 84.4329 calculate D2E/DX2 analytically ! ! A5 A(2,1,18) 84.4324 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 113.5835 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 113.5848 calculate D2E/DX2 analytically ! ! A8 A(3,1,17) 139.2994 calculate D2E/DX2 analytically ! ! A9 A(3,1,18) 139.3009 calculate D2E/DX2 analytically ! ! A10 A(13,1,14) 73.2794 calculate D2E/DX2 analytically ! ! A11 A(13,1,18) 67.9865 calculate D2E/DX2 analytically ! ! A12 A(14,1,17) 67.9868 calculate D2E/DX2 analytically ! ! A13 A(17,1,18) 52.2771 calculate D2E/DX2 analytically ! ! A14 A(5,4,9) 120.5942 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(9,4,11) 117.7816 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 121.4124 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 117.1425 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 117.9772 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.3814 calculate D2E/DX2 analytically ! ! A22 A(7,6,13) 119.8151 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 117.9774 calculate D2E/DX2 analytically ! ! A24 A(6,7,14) 119.8148 calculate D2E/DX2 analytically ! ! A25 A(8,7,14) 121.3815 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 121.4124 calculate D2E/DX2 analytically ! ! A27 A(7,8,15) 117.1426 calculate D2E/DX2 analytically ! ! A28 A(9,8,15) 121.4376 calculate D2E/DX2 analytically ! ! A29 A(4,9,8) 120.5942 calculate D2E/DX2 analytically ! ! A30 A(4,9,16) 117.7816 calculate D2E/DX2 analytically ! ! A31 A(8,9,16) 121.6236 calculate D2E/DX2 analytically ! ! A32 A(1,13,6) 91.3503 calculate D2E/DX2 analytically ! ! A33 A(1,13,10) 113.3272 calculate D2E/DX2 analytically ! ! A34 A(6,13,10) 121.1929 calculate D2E/DX2 analytically ! ! A35 A(6,13,17) 124.1543 calculate D2E/DX2 analytically ! ! A36 A(10,13,17) 111.7795 calculate D2E/DX2 analytically ! ! A37 A(1,14,7) 91.3511 calculate D2E/DX2 analytically ! ! A38 A(1,14,19) 113.327 calculate D2E/DX2 analytically ! ! A39 A(7,14,18) 124.1538 calculate D2E/DX2 analytically ! ! A40 A(7,14,19) 121.1927 calculate D2E/DX2 analytically ! ! A41 A(18,14,19) 111.7796 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,6) 153.6379 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,10) -81.3082 calculate D2E/DX2 analytically ! ! D3 D(3,1,13,6) -58.5417 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,10) 66.5122 calculate D2E/DX2 analytically ! ! D5 D(14,1,13,6) 50.4057 calculate D2E/DX2 analytically ! ! D6 D(14,1,13,10) 175.4596 calculate D2E/DX2 analytically ! ! D7 D(18,1,13,6) 77.1665 calculate D2E/DX2 analytically ! ! D8 D(18,1,13,10) -157.7796 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,7) -153.6388 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,19) 81.3071 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,7) 58.5401 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,19) -66.514 calculate D2E/DX2 analytically ! ! D13 D(13,1,14,7) -50.4057 calculate D2E/DX2 analytically ! ! D14 D(13,1,14,19) -175.4598 calculate D2E/DX2 analytically ! ! D15 D(17,1,14,7) -77.1664 calculate D2E/DX2 analytically ! ! D16 D(17,1,14,19) 157.7795 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 1.4898 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,12) -179.5353 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) -178.8019 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,12) 0.1731 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,16) 179.7194 calculate D2E/DX2 analytically ! ! D23 D(11,4,9,8) -179.7193 calculate D2E/DX2 analytically ! ! D24 D(11,4,9,16) 0.0001 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) -1.4522 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,13) -171.0214 calculate D2E/DX2 analytically ! ! D27 D(12,5,6,7) 179.5306 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,13) 9.9614 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 0.0001 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,14) -169.738 calculate D2E/DX2 analytically ! ! D31 D(13,6,7,8) 169.7384 calculate D2E/DX2 analytically ! ! D32 D(13,6,7,14) 0.0003 calculate D2E/DX2 analytically ! ! D33 D(5,6,13,1) 123.9306 calculate D2E/DX2 analytically ! ! D34 D(5,6,13,10) 5.4211 calculate D2E/DX2 analytically ! ! D35 D(5,6,13,17) -153.7913 calculate D2E/DX2 analytically ! ! D36 D(7,6,13,1) -45.4501 calculate D2E/DX2 analytically ! ! D37 D(7,6,13,10) -163.9597 calculate D2E/DX2 analytically ! ! D38 D(7,6,13,17) 36.828 calculate D2E/DX2 analytically ! ! D39 D(6,7,8,9) 1.452 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,15) -179.5307 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,9) 171.021 calculate D2E/DX2 analytically ! ! D42 D(14,7,8,15) -9.9618 calculate D2E/DX2 analytically ! ! D43 D(6,7,14,1) 45.4506 calculate D2E/DX2 analytically ! ! D44 D(6,7,14,18) -36.8297 calculate D2E/DX2 analytically ! ! D45 D(6,7,14,19) 163.9603 calculate D2E/DX2 analytically ! ! D46 D(8,7,14,1) -123.93 calculate D2E/DX2 analytically ! ! D47 D(8,7,14,18) 153.7898 calculate D2E/DX2 analytically ! ! D48 D(8,7,14,19) -5.4202 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,4) -1.4898 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,16) 178.8018 calculate D2E/DX2 analytically ! ! D51 D(15,8,9,4) 179.5352 calculate D2E/DX2 analytically ! ! D52 D(15,8,9,16) -0.1732 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 -0.289732 0.334310 -0.028508 2 8 0 1.023453 0.338376 -0.583650 3 8 0 -0.674305 0.328179 1.342492 4 6 0 -4.954084 1.051528 0.065318 5 6 0 -3.905467 1.744638 -0.440431 6 6 0 -2.760808 1.064983 -1.033367 7 6 0 -2.758802 -0.394852 -1.039353 8 6 0 -3.901579 -1.082494 -0.452028 9 6 0 -4.952094 -0.396443 0.059378 10 1 0 -1.505985 2.802838 -1.143389 11 1 0 -5.820177 1.556427 0.491984 12 1 0 -3.889225 2.834401 -0.436176 13 6 0 -1.621669 1.751272 -1.379797 14 6 0 -1.617776 -1.075138 -1.391383 15 1 0 -3.882341 -2.172206 -0.456712 16 1 0 -5.816791 -0.907204 0.481877 17 1 0 -0.931299 1.434447 -2.155791 18 1 0 -0.928305 -0.750063 -2.164762 19 1 0 -1.499201 -2.128289 -1.163614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425712 0.000000 3 O 1.423930 2.567589 0.000000 4 C 4.720104 6.054807 4.524479 0.000000 5 C 3.902850 5.127605 3.952920 1.354910 0.000000 6 C 2.765834 3.879540 3.246703 2.453110 1.457309 7 C 2.765825 3.879528 3.246704 2.851592 2.500194 8 C 3.902838 5.127586 3.952923 2.435049 2.827159 9 C 4.720099 6.054799 4.524481 1.447985 2.435050 10 H 2.969152 3.575603 3.604890 4.051844 2.715041 11 H 5.687732 7.033911 5.358353 1.089534 2.137975 12 H 4.401476 5.512376 4.447529 2.136365 1.089892 13 C 2.368083 3.102707 3.214584 3.699052 2.469450 14 C 2.368052 3.102667 3.214578 4.216116 3.753528 15 H 4.401456 5.512345 4.447534 3.437093 3.916947 16 H 5.687726 7.033900 5.358357 2.180463 3.396481 17 H 2.479363 2.737527 3.678024 4.611155 3.447369 18 H 2.479359 2.737512 3.678037 4.942255 4.249746 19 H 2.969120 3.575553 3.604894 4.853630 4.616565 6 7 8 9 10 6 C 0.000000 7 C 1.459849 0.000000 8 C 2.500195 1.457307 0.000000 9 C 2.851594 2.453109 1.354910 0.000000 10 H 2.146352 3.435927 4.616564 4.853629 0.000000 11 H 3.453687 3.940115 3.396481 2.180463 4.779146 12 H 2.181926 3.474155 3.916947 3.437094 2.486157 13 C 1.374280 2.452513 3.753529 4.216116 1.084004 14 C 2.452512 1.374283 2.469454 3.699055 3.887505 15 H 3.474156 2.181925 1.089892 2.136365 5.556047 16 H 3.940117 3.453686 2.137975 1.089534 5.915146 17 H 2.177944 2.816475 4.249749 4.942258 1.796585 18 H 2.816472 2.177943 3.447365 4.611151 3.741661 19 H 3.435928 2.146354 2.715043 4.051847 4.931173 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 C 4.600978 2.684288 0.000000 14 C 5.303997 4.621298 2.826436 0.000000 15 H 4.307892 5.006654 4.621299 2.684292 0.000000 16 H 2.463654 4.307893 5.303996 4.600981 2.494649 17 H 5.561180 3.696792 1.085889 2.711749 4.960188 18 H 6.025662 4.960185 2.711752 1.085891 3.696790 19 H 5.915147 5.556048 3.887509 1.084005 2.486160 16 17 18 19 16 H 0.000000 17 H 6.025666 0.000000 18 H 5.561176 2.184530 0.000000 19 H 4.779149 3.741659 1.796587 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 1.810793 -0.000002 0.370481 2 8 0 3.125748 -0.000011 -0.180471 3 8 0 1.421838 0.000014 1.740258 4 6 0 -2.852838 0.723981 0.446453 5 6 0 -1.801655 1.413575 -0.058774 6 6 0 -0.656050 0.729928 -0.645258 7 6 0 -0.656042 -0.729921 -0.645260 8 6 0 -1.801639 -1.413584 -0.058780 9 6 0 -2.852831 -0.724004 0.446449 10 1 0 0.601519 2.465598 -0.758383 11 1 0 -3.719590 1.231810 0.868277 12 1 0 -1.783920 2.503322 -0.058929 13 6 0 0.485137 1.413230 -0.990852 14 6 0 0.485160 -1.413206 -0.990850 15 1 0 -1.783892 -2.503331 -0.058940 16 1 0 -3.719577 -1.231845 0.868270 17 1 0 1.177542 1.092282 -1.763330 18 1 0 1.177544 -1.092249 -1.763345 19 1 0 0.601550 -2.465576 -0.758392 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052600 0.7011174 0.6546348 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 3.421902937928 -0.000004542393 0.700108480928 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 5.906807273379 -0.000020018924 -0.341040506091 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 2.686883644709 0.000026872832 3.288611776588 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 -5.391082953341 1.368125505386 0.843673956381 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 -3.404634190457 2.671269996496 -0.111066980752 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 -1.239754499388 1.379363811538 -1.219361585388 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 -1.239740543990 -1.379350518084 -1.219363988237 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 -3.404603738357 -2.671286787859 -0.111078774469 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 -5.391068537498 -1.368169272191 0.843667058057 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 1.136706051756 4.659304659100 -1.433135953907 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 -7.029006723509 2.327783177156 1.640805101186 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 -3.371120642660 4.730593873232 -0.111360284443 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 C13 Shell 13 SP 6 bf 45 - 48 0.916776213590 2.670618092103 -1.872438002253 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 C14 Shell 14 SP 6 bf 49 - 52 0.916818833768 -2.670571549450 -1.872435322802 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 53 - 53 -3.371066901174 -4.730610335343 -0.111380927146 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 54 - 54 -7.028982365819 -2.327848833695 1.640791671399 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 H17 Shell 17 S 6 bf 55 - 55 2.225231318534 2.064113005104 -3.332210584668 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 H18 Shell 18 S 6 bf 56 - 56 2.225235958734 -2.064050782237 -3.332239443010 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 1.136765446629 -4.659262583929 -1.433153601455 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 337.7112748848 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\gcw114\Desktop\2017comlab\chelat_ts_01_opt _pm6.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) = 0.400173605505E-02 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 1.0001 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=3.33D-01 Max=5.96D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 S 1S 0.63389 -0.02777 -0.00743 -0.02250 0.00000 2 1PX 0.15142 -0.12077 -0.30235 0.09624 0.00000 3 1PY 0.00000 0.00000 0.00000 0.00000 0.04853 4 1PZ 0.14321 0.00140 0.36665 0.07498 0.00000 5 1D 0 0.04154 0.00558 0.07699 0.00422 0.00000 6 1D+1 -0.07306 0.01519 0.00930 -0.01605 0.00000 7 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00366 8 1D+2 0.05204 -0.01259 -0.04377 0.00717 0.00000 9 1D-2 0.00000 0.00000 0.00000 0.00000 -0.00447 10 2 O 1S 0.42851 -0.15836 -0.57015 0.08781 0.00000 11 1PX -0.22783 0.04864 0.17943 -0.00867 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.01146 13 1PZ 0.12375 -0.03187 -0.04357 0.03046 0.00000 14 3 O 1S 0.44563 0.02141 0.58785 0.06688 0.00000 15 1PX 0.09695 -0.01912 0.02875 0.02637 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 17 1PZ -0.24612 -0.00877 -0.18223 -0.00623 0.00000 18 4 C 1S 0.00847 0.29618 -0.04784 0.38777 0.17280 19 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 20 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 21 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 22 5 C 1S 0.01806 0.32674 -0.04902 0.17464 0.38234 23 1PX 0.00965 0.01727 0.00023 -0.15220 0.03734 24 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 25 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 26 6 C 1S 0.06066 0.41303 -0.05960 -0.25027 0.30073 27 1PX 0.02543 -0.02945 0.00347 -0.18556 -0.00027 28 1PY -0.01004 -0.06034 0.00581 0.02707 0.20439 29 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 30 7 C 1S 0.06066 0.41303 -0.05960 -0.25026 -0.30073 31 1PX 0.02543 -0.02946 0.00347 -0.18556 0.00027 32 1PY 0.01004 0.06034 -0.00581 -0.02707 0.20439 33 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 34 8 C 1S 0.01806 0.32674 -0.04902 0.17464 -0.38234 35 1PX 0.00965 0.01727 0.00023 -0.15220 -0.03734 36 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 37 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 38 9 C 1S 0.00847 0.29618 -0.04784 0.38777 -0.17280 39 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 40 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 41 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 42 10 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 43 11 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 44 12 H 1S 0.00608 0.09960 -0.01539 0.04584 0.17473 45 13 C 1S 0.06748 0.19936 -0.05041 -0.31641 0.30272 46 1PX 0.00850 -0.08852 -0.00021 0.05477 -0.09979 47 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 48 1PZ 0.01848 0.02934 0.00667 -0.00869 0.03428 49 14 C 1S 0.06748 0.19936 -0.05041 -0.31641 -0.30272 50 1PX 0.00850 -0.08853 -0.00021 0.05477 0.09979 51 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 52 1PZ 0.01848 0.02934 0.00667 -0.00869 -0.03428 53 15 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17473 54 16 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 55 17 H 1S 0.03844 0.06965 -0.03630 -0.14306 0.09384 56 18 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 57 19 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 1 1 S 1S 0.00000 0.09478 -0.00698 -0.00004 0.50448 2 1PX 0.00000 -0.08007 -0.00409 0.00001 -0.06770 3 1PY 0.06996 0.00000 0.00000 0.09161 0.00001 4 1PZ 0.00000 -0.07203 0.00409 0.00001 -0.05751 5 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 6 1D+1 0.00000 0.01224 -0.00061 0.00000 0.00939 7 1D-1 -0.00591 0.00000 0.00000 -0.00685 0.00000 8 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00919 9 1D-2 -0.00545 0.00000 0.00000 -0.00140 0.00000 10 2 O 1S 0.00000 -0.12084 0.02813 0.00004 -0.49637 11 1PX 0.00000 -0.02792 0.00614 0.00002 -0.26851 12 1PY 0.02048 0.00000 0.00000 0.04505 0.00000 13 1PZ 0.00000 -0.02671 0.00337 -0.00001 0.09322 14 3 O 1S 0.00000 -0.06138 -0.00524 0.00003 -0.49785 15 1PX 0.00000 -0.01718 -0.00462 0.00000 0.05776 16 1PY 0.01825 0.00000 0.00000 0.03524 0.00000 17 1PZ 0.00000 -0.02297 -0.00206 0.00002 -0.28197 18 4 C 1S -0.28037 0.29489 0.10219 0.24444 -0.03382 19 1PX -0.06408 -0.15314 -0.10913 -0.06757 0.05675 20 1PY -0.18573 -0.11617 -0.20262 0.15084 0.03127 21 1PZ 0.03184 0.07639 0.05055 0.03386 -0.02281 22 5 C 1S -0.28201 -0.18682 -0.29077 -0.12659 0.03963 23 1PX 0.16703 -0.14968 0.01808 -0.26165 -0.01089 24 1PY 0.01299 0.01753 -0.19787 -0.01173 -0.01227 25 1PZ -0.07694 0.07986 -0.01354 0.13105 0.01557 26 6 C 1S 0.13120 -0.19805 0.20640 -0.21133 -0.02957 27 1PX 0.15857 0.21370 0.04183 0.13358 -0.03352 28 1PY 0.08667 0.07073 -0.31044 -0.12603 -0.04754 29 1PZ -0.05866 -0.08262 -0.03364 -0.06276 0.05927 30 7 C 1S -0.13120 -0.19805 0.20640 0.21134 -0.02954 31 1PX -0.15858 0.21370 0.04183 -0.13357 -0.03354 32 1PY 0.08666 -0.07073 0.31044 -0.12604 0.04752 33 1PZ 0.05866 -0.08262 -0.03364 0.06275 0.05928 34 8 C 1S 0.28201 -0.18682 -0.29077 0.12658 0.03965 35 1PX -0.16703 -0.14968 0.01807 0.26165 -0.01085 36 1PY 0.01298 -0.01754 0.19787 -0.01173 0.01227 37 1PZ 0.07694 0.07986 -0.01354 -0.13105 0.01556 38 9 C 1S 0.28037 0.29489 0.10219 -0.24443 -0.03385 39 1PX 0.06408 -0.15314 -0.10913 0.06756 0.05676 40 1PY -0.18573 0.11616 0.20262 0.15085 -0.03124 41 1PZ -0.03184 0.07639 0.05055 -0.03385 -0.02281 42 10 H 1S 0.16441 0.13489 -0.18090 0.15850 -0.06268 43 11 H 1S -0.13797 0.18816 0.05354 0.19401 -0.03996 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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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.99167 42 10 H 1S 0.00000 0.83412 43 11 H 1S 0.00000 0.00000 0.84977 44 12 H 1S 0.00000 0.00000 0.00000 0.84451 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.13338 46 1PX 0.00000 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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 1PY 1.13172 52 1PZ 0.00000 1.08880 53 15 H 1S 0.00000 0.00000 0.84451 54 16 H 1S 0.00000 0.00000 0.00000 0.84977 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.82430 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 0.82430 57 19 H 1S 0.00000 0.83412 Gross orbital populations: 1 1 1 S 1S 1.80182 2 1PX 0.81611 3 1PY 0.75529 4 1PZ 0.80753 5 1D 0 0.10735 6 1D+1 0.20230 7 1D-1 0.05505 8 1D+2 0.06771 9 1D-2 0.04650 10 2 O 1S 1.87419 11 1PX 1.51519 12 1PY 1.64439 13 1PZ 1.63909 14 3 O 1S 1.87481 15 1PX 1.66809 16 1PY 1.63615 17 1PZ 1.46484 18 4 C 1S 1.10810 19 1PX 1.03477 20 1PY 0.99097 21 1PZ 0.99167 22 5 C 1S 1.11069 23 1PX 0.98471 24 1PY 1.07192 25 1PZ 1.00485 26 6 C 1S 1.08973 27 1PX 0.94268 28 1PY 0.95305 29 1PZ 0.96332 30 7 C 1S 1.08973 31 1PX 0.94268 32 1PY 0.95305 33 1PZ 0.96332 34 8 C 1S 1.11069 35 1PX 0.98471 36 1PY 1.07192 37 1PZ 1.00485 38 9 C 1S 1.10810 39 1PX 1.03477 40 1PY 0.99098 41 1PZ 0.99167 42 10 H 1S 0.83412 43 11 H 1S 0.84977 44 12 H 1S 0.84451 45 13 C 1S 1.13338 46 1PX 1.05872 47 1PY 1.13172 48 1PZ 1.08880 49 14 C 1S 1.13338 50 1PX 1.05872 51 1PY 1.13172 52 1PZ 1.08880 53 15 H 1S 0.84451 54 16 H 1S 0.84977 55 17 H 1S 0.82430 56 18 H 1S 0.82430 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.659679 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.672854 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.643889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125511 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172172 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.948785 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 C 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 H 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 3.948790 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.172172 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.125511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 C 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 H 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 C 4.412619 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412618 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 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 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834117 Mulliken charges: 1 1 S 1.340321 2 O -0.672854 3 O -0.643889 4 C -0.125511 5 C -0.172172 6 C 0.051215 7 C 0.051210 8 C -0.172172 9 C -0.125511 10 H 0.165884 11 H 0.150227 12 H 0.155486 13 C -0.412619 14 C -0.412618 15 H 0.155486 16 H 0.150227 17 H 0.175703 18 H 0.175703 19 H 0.165883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.340321 2 O -0.672854 3 O -0.643889 4 C 0.024716 5 C -0.016685 6 C 0.051215 7 C 0.051210 8 C -0.016685 9 C 0.024716 13 C -0.071033 14 C -0.071031 APT charges: 1 1 S 1.671484 2 O -0.955779 3 O -0.792340 4 C -0.161541 5 C -0.166477 6 C -0.081945 7 C -0.081962 8 C -0.166476 9 C -0.161556 10 H 0.220286 11 H 0.190463 12 H 0.179004 13 C -0.264739 14 C -0.264732 15 H 0.179004 16 H 0.190463 17 H 0.123274 18 H 0.123274 19 H 0.220287 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.671484 2 O -0.955779 3 O -0.792340 4 C 0.028922 5 C 0.012527 6 C -0.081945 7 C -0.081962 8 C 0.012528 9 C 0.028907 13 C 0.078821 14 C 0.078829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2224 Y= 0.0000 Z= -1.9529 Tot= 3.7680 N-N= 3.377112748848D+02 E-N=-6.035214917725D+02 KE=-3.434124182599D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911278 2 O -1.109518 -1.101019 3 O -1.091791 -0.871275 4 O -1.031673 -1.024893 5 O -0.997331 -1.002863 6 O -0.910145 -0.910249 7 O -0.858970 -0.859475 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731249 -0.607861 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606868 14 O -0.554953 -0.472069 15 O -0.552544 -0.403008 16 O -0.541594 -0.426813 17 O -0.537175 -0.519992 18 O -0.532716 -0.426750 19 O -0.521923 -0.533826 20 O -0.512252 -0.481293 21 O -0.481916 -0.442143 22 O -0.466790 -0.448289 23 O -0.443617 -0.438849 24 O -0.435138 -0.269253 25 O -0.431656 -0.268672 26 O -0.415214 -0.381824 27 O -0.398904 -0.404882 28 O -0.329451 -0.289449 29 O -0.329426 -0.354808 30 V -0.054838 -0.293518 31 V -0.015583 -0.176820 32 V 0.016252 -0.263520 33 V 0.027783 -0.230594 34 V 0.046737 -0.097467 35 V 0.082052 -0.238586 36 V 0.102046 -0.037327 37 V 0.130767 -0.214236 38 V 0.134064 -0.206935 39 V 0.148556 -0.229274 40 V 0.159655 -0.195997 41 V 0.169938 -0.217923 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196617 -0.235348 45 V 0.197517 -0.222738 46 V 0.201914 -0.240599 47 V 0.204241 -0.244153 48 V 0.208172 -0.268417 49 V 0.213879 -0.230407 50 V 0.215101 -0.230319 51 V 0.215317 -0.232410 52 V 0.220598 -0.224944 53 V 0.289543 -0.077367 54 V 0.292951 -0.123734 55 V 0.301234 -0.085612 56 V 0.302125 -0.106762 57 V 0.337431 -0.036239 Total kinetic energy from orbitals=-3.434124182599D+01 Exact polarizability: 160.776 -0.001 107.373 -19.762 0.000 61.760 Approx polarizability: 131.062 0.000 83.331 -27.285 0.000 56.605 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 --- -486.5026 -1.7872 -1.5567 -0.0623 -0.0181 0.7829 Low frequencies --- 1.5944 73.6272 77.7298 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2122624 77.6826101 29.4636512 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 -- -486.5026 73.6272 77.7298 Red. masses -- 5.9706 7.6310 6.2035 Frc consts -- 0.8326 0.0244 0.0221 IR Inten -- 10.1939 3.4687 1.5966 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 0.00 0.17 0.10 0.00 0.04 0.00 0.03 0.00 2 8 0.04 0.00 -0.03 -0.03 0.00 -0.25 0.00 -0.16 0.00 3 8 -0.02 0.00 0.08 0.40 0.00 0.12 0.00 0.42 0.00 4 6 0.01 0.02 0.01 -0.19 0.00 -0.21 0.07 -0.04 0.13 5 6 -0.02 0.01 0.03 -0.10 0.00 -0.02 0.11 -0.05 0.21 6 6 0.04 0.05 -0.04 -0.03 0.00 0.11 0.03 -0.04 0.06 7 6 0.04 -0.05 -0.04 -0.03 0.00 0.11 -0.03 -0.04 -0.06 8 6 -0.02 -0.01 0.03 -0.10 0.00 -0.02 -0.11 -0.05 -0.21 9 6 0.01 -0.02 0.01 -0.19 0.00 -0.21 -0.07 -0.04 -0.13 10 1 -0.27 0.20 -0.38 -0.04 0.01 0.17 0.10 -0.08 0.10 11 1 -0.01 -0.01 0.01 -0.26 0.00 -0.35 0.12 -0.04 0.24 12 1 -0.02 0.02 0.02 -0.09 0.00 0.01 0.20 -0.05 0.39 13 6 -0.23 0.16 -0.24 -0.03 0.01 0.15 0.05 -0.07 0.05 14 6 -0.23 -0.16 -0.24 -0.03 -0.01 0.15 -0.05 -0.07 -0.05 15 1 -0.02 -0.02 0.02 -0.09 0.00 0.01 -0.20 -0.05 -0.39 16 1 -0.01 0.01 0.01 -0.26 0.00 -0.35 -0.12 -0.04 -0.24 17 1 0.16 -0.06 0.21 -0.01 0.03 0.16 -0.04 -0.04 -0.05 18 1 0.16 0.06 0.21 -0.01 -0.03 0.16 0.04 -0.04 0.05 19 1 -0.27 -0.20 -0.38 -0.04 -0.01 0.17 -0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9539 149.9126 165.3570 Red. masses -- 6.5300 10.1538 4.0967 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4863 4.9897 16.5079 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 0.08 0.00 2 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 -0.11 0.00 3 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 -0.15 0.00 4 6 0.08 0.08 0.06 -0.18 0.00 -0.10 0.04 -0.01 0.10 5 6 0.15 -0.01 0.08 -0.07 0.00 0.12 0.03 0.00 0.11 6 6 0.05 -0.10 0.01 -0.04 0.00 0.17 -0.03 0.02 -0.05 7 6 -0.05 -0.10 -0.01 -0.04 0.00 0.17 0.03 0.02 0.05 8 6 -0.15 -0.01 -0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 9 6 -0.08 0.08 -0.06 -0.18 0.00 -0.10 -0.04 -0.01 -0.10 10 1 0.17 -0.18 -0.07 -0.06 0.00 0.03 -0.14 0.08 -0.40 11 1 0.16 0.14 0.13 -0.25 0.00 -0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 -0.03 0.00 0.21 0.08 0.00 0.23 13 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 -0.12 0.05 -0.25 14 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 0.12 0.05 0.25 15 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 16 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 -0.10 -0.02 -0.25 17 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 -0.11 -0.07 -0.19 18 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 0.11 -0.07 0.19 19 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6144 241.4136 287.6586 Red. masses -- 5.2896 13.2129 3.8464 Frc consts -- 0.1615 0.4537 0.1875 IR Inten -- 5.2496 83.7894 24.9389 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.00 -0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 2 8 0.16 0.00 0.19 0.00 -0.27 0.00 0.01 0.00 0.17 3 8 0.20 0.00 0.04 0.00 -0.28 0.00 0.20 0.00 0.08 4 6 0.01 0.00 0.15 0.01 0.02 -0.06 -0.03 0.00 -0.05 5 6 -0.14 -0.01 -0.18 0.06 -0.04 -0.04 0.04 0.01 0.11 6 6 -0.13 -0.01 -0.15 0.04 -0.11 0.03 -0.03 -0.01 0.01 7 6 -0.13 0.01 -0.15 -0.04 -0.11 -0.03 -0.03 0.01 0.01 8 6 -0.14 0.01 -0.18 -0.06 -0.04 0.04 0.04 -0.01 0.11 9 6 0.01 0.00 0.15 -0.01 0.02 0.06 -0.03 0.00 -0.05 10 1 -0.02 -0.07 0.11 0.17 -0.17 0.30 0.11 -0.11 -0.33 11 1 0.09 0.00 0.32 -0.01 0.07 -0.15 -0.06 0.00 -0.11 12 1 -0.24 0.00 -0.37 0.09 -0.04 -0.10 0.12 0.01 0.26 13 6 -0.04 -0.05 0.03 0.15 -0.15 0.19 -0.01 -0.13 -0.18 14 6 -0.04 0.05 0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 15 1 -0.24 0.00 -0.37 -0.09 -0.04 0.10 0.12 -0.01 0.26 16 1 0.09 0.00 0.32 0.01 0.07 0.15 -0.06 0.00 -0.11 17 1 -0.02 -0.01 0.03 -0.02 -0.05 -0.03 -0.15 -0.28 -0.25 18 1 -0.02 0.01 0.03 0.02 -0.05 0.03 -0.15 0.28 -0.25 19 1 -0.02 0.07 0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.1997 410.2191 442.5024 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4867 0.5065 0.9953 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 2 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 5 6 0.06 -0.02 0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 6 6 0.05 0.00 -0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 7 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 8 6 0.06 0.02 0.03 0.03 0.02 -0.08 0.08 0.01 0.10 9 6 0.03 0.00 -0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 10 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 12 1 0.10 -0.02 0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 13 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 14 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 15 1 0.10 0.02 0.13 0.12 0.02 -0.15 0.20 0.01 0.14 16 1 0.03 0.00 -0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 17 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 18 1 0.05 -0.46 0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2628 486.3327 558.3635 Red. masses -- 2.9829 4.8318 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0976 0.3608 1.1511 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 3 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.04 0.00 0.03 0.14 -0.13 -0.10 0.25 0.02 -0.12 5 6 -0.05 0.03 -0.11 0.16 -0.11 -0.05 0.05 0.35 -0.01 6 6 0.10 0.01 0.23 0.18 0.02 -0.09 -0.16 0.02 0.05 7 6 0.10 -0.01 0.23 -0.18 0.02 0.09 -0.16 -0.02 0.05 8 6 -0.05 -0.03 -0.11 -0.16 -0.11 0.05 0.05 -0.35 -0.01 9 6 0.04 0.00 0.03 -0.14 -0.13 0.10 0.25 -0.02 -0.12 10 1 -0.05 0.09 -0.30 -0.09 0.19 0.00 -0.12 -0.06 0.10 11 1 -0.01 -0.01 -0.06 0.17 0.02 -0.19 0.14 -0.20 -0.05 12 1 -0.24 0.03 -0.49 0.08 -0.10 0.02 0.06 0.33 0.03 13 6 0.00 0.03 -0.04 0.12 0.17 -0.06 -0.14 -0.05 0.08 14 6 0.00 -0.03 -0.04 -0.12 0.17 0.06 -0.14 0.05 0.08 15 1 -0.24 -0.03 -0.49 -0.08 -0.10 -0.02 0.06 -0.33 0.03 16 1 -0.01 0.01 -0.06 -0.17 0.02 0.19 0.14 0.20 -0.05 17 1 -0.02 -0.09 -0.01 0.28 0.35 0.03 -0.15 -0.06 0.08 18 1 -0.02 0.09 -0.01 -0.28 0.35 -0.03 -0.15 0.06 0.08 19 1 -0.05 -0.09 -0.30 0.09 0.19 0.00 -0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2461 729.4084 741.3000 Red. masses -- 3.1352 1.1332 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0285 3.3458 0.0047 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 4 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 5 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 6 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 7 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 8 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 9 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 10 1 0.02 0.06 -0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 11 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 14 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 15 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 16 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 17 1 -0.16 -0.06 -0.12 -0.27 0.15 -0.32 -0.28 0.17 -0.34 18 1 0.16 -0.06 0.12 -0.27 -0.15 -0.32 0.28 0.17 0.34 19 1 -0.02 0.06 0.17 0.19 0.10 0.38 -0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0144 820.6270 859.5231 Red. masses -- 1.2593 5.6166 2.7383 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9768 2.3848 6.3431 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 5 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 6 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 7 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 8 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 9 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 10 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 11 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 12 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 13 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 14 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 15 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 16 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 17 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 18 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 19 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3095 944.5348 955.8834 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6564 7.1859 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 0.02 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 4 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 5 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 6 6 0.03 0.00 0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 7 6 -0.03 0.00 -0.06 0.02 0.01 0.01 0.04 0.02 0.05 8 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 9 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.03 10 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 -0.03 0.14 -0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.11 13 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 14 6 0.01 0.03 -0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 15 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.11 16 1 -0.16 0.03 -0.31 0.04 0.04 0.22 0.03 0.14 0.20 17 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 -0.30 -0.39 -0.01 18 1 0.14 -0.08 0.08 0.30 -0.39 0.01 0.30 -0.39 0.01 19 1 -0.11 0.02 0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.6697 976.2062 985.6467 Red. masses -- 1.6688 2.9054 1.6946 Frc consts -- 0.8999 1.6313 0.9700 IR Inten -- 21.3190 194.9258 0.0189 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 2 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 3 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 4 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.13 5 6 -0.06 0.04 -0.08 0.04 0.00 0.07 0.05 -0.01 0.08 6 6 0.01 0.00 0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.03 7 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.01 0.00 0.03 8 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 -0.05 -0.01 -0.08 9 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 0.06 0.00 0.13 10 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 0.06 0.00 -0.02 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 0.26 0.03 0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 -0.15 -0.01 -0.33 13 6 0.04 0.00 -0.02 0.03 0.05 0.06 -0.01 0.01 0.01 14 6 0.04 0.00 -0.02 0.03 -0.05 0.06 0.01 0.01 -0.01 15 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 0.15 -0.01 0.33 16 1 -0.19 0.03 -0.32 0.08 0.01 0.17 -0.26 0.03 -0.51 17 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 -0.02 -0.07 0.03 18 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 0.02 -0.07 -0.03 19 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 -0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1464 1049.1252 1103.5176 Red. masses -- 1.7307 1.1966 1.8017 Frc consts -- 1.0716 0.7760 1.2927 IR Inten -- 38.3301 2.1929 3.3076 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 0.03 5 6 -0.01 0.03 0.02 0.00 0.01 0.01 0.02 0.06 -0.01 6 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 -0.04 -0.01 7 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 0.04 -0.01 8 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 0.02 -0.06 -0.01 9 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.15 0.03 10 1 -0.25 0.15 -0.35 -0.29 0.11 -0.31 0.04 0.01 -0.03 11 1 -0.02 -0.05 0.03 -0.01 -0.03 0.02 0.02 0.31 -0.01 12 1 -0.09 0.03 -0.05 -0.03 0.01 -0.01 0.53 0.06 -0.27 13 6 0.07 0.02 0.04 0.06 -0.02 0.06 0.00 0.01 0.01 14 6 0.07 -0.02 0.04 -0.06 -0.02 -0.06 0.00 -0.01 0.01 15 1 -0.09 -0.03 -0.05 0.03 0.01 0.01 0.53 -0.06 -0.27 16 1 -0.02 0.05 0.03 0.01 -0.03 -0.02 0.02 -0.31 -0.01 17 1 -0.30 0.19 -0.35 -0.32 0.22 -0.38 -0.05 -0.03 -0.02 18 1 -0.30 -0.19 -0.35 0.32 0.22 0.38 -0.05 0.03 -0.02 19 1 -0.25 -0.15 -0.35 0.29 0.11 0.31 0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0158 1193.3618 1223.2036 Red. masses -- 1.3488 1.0583 17.7483 Frc consts -- 1.0786 0.8880 15.6460 IR Inten -- 11.2422 1.5618 220.8425 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 -0.32 0.00 0.38 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 4 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 7 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 8 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 11 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 13 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 14 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 15 1 0.30 -0.06 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 16 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 17 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 18 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 19 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8151 1304.7079 1314.1257 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4110 56.0159 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 0.01 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 0.00 -0.02 0.00 0.01 -0.05 -0.01 5 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 6 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 7 6 0.05 0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 8 6 0.01 -0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 9 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 10 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 11 1 0.05 0.07 -0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 14 6 0.00 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 15 1 -0.61 -0.04 0.29 0.00 0.02 0.00 0.18 0.02 -0.09 16 1 -0.05 0.07 0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 17 1 0.05 0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 18 1 -0.05 0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 19 1 0.07 -0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7703 1381.9479 1449.3291 Red. masses -- 2.0053 1.9510 6.6482 Frc consts -- 2.1685 2.1952 8.2279 IR Inten -- 0.1101 1.9032 28.9146 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 0.04 0.07 -0.02 -0.02 0.15 0.01 -0.03 0.17 0.02 5 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 0.19 -0.11 -0.10 6 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 -0.17 0.36 0.08 7 6 0.06 0.08 -0.04 0.05 0.07 -0.02 -0.17 -0.36 0.08 8 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 0.19 0.11 -0.10 9 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 -0.03 -0.17 0.02 10 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 -0.26 0.03 0.10 11 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 0.02 -0.04 0.00 13 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 0.04 -0.02 -0.02 14 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 0.04 0.02 -0.02 15 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 0.02 0.04 0.00 16 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 -0.22 0.31 0.11 17 1 0.10 0.31 0.02 0.01 0.21 -0.01 0.02 0.07 -0.02 18 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 0.02 -0.07 -0.02 19 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 -0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.4434 1640.6287 1652.0264 Red. masses -- 7.0161 9.5787 9.8629 Frc consts -- 9.7077 15.1907 15.8594 IR Inten -- 73.3289 3.5653 2.3309 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.01 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 0.08 0.02 -0.04 -0.08 -0.05 0.04 -0.28 -0.32 0.14 5 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 0.29 0.21 -0.14 6 6 0.28 0.26 -0.09 0.43 0.17 -0.16 0.14 0.06 -0.05 7 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 0.14 -0.06 -0.05 8 6 -0.16 0.05 0.07 0.00 0.05 0.01 0.29 -0.21 -0.14 9 6 0.08 -0.02 -0.04 0.08 -0.05 -0.04 -0.28 0.32 0.14 10 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 0.01 -0.06 -0.03 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 -0.19 -0.04 0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 0.04 0.18 -0.01 13 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 -0.13 -0.07 0.05 14 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 -0.13 0.07 0.05 15 1 0.24 0.04 -0.09 -0.09 0.03 0.03 0.04 -0.18 -0.01 16 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 -0.19 0.04 0.10 17 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 -0.08 0.04 0.04 18 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 -0.08 -0.04 0.04 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2858 2698.7277 2702.1287 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4877 17.2371 90.0357 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 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 14 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 15 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 16 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 18 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.41 19 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0353 2748.4191 2753.7103 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4878 53.1451 58.9161 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 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 9 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 10 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 11 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 16 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 17 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 18 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0130 2761.6555 2770.5861 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1176 249.4048 21.1311 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 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 9 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 10 1 0.07 0.56 0.12 0.03 0.23 0.05 0.06 0.52 0.12 11 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 14 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 15 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 16 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 17 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 18 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 19 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 0.06 -0.52 0.12 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 900.003612574.092852756.86727 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00526 0.70112 0.65463 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.2 (Joules/Mol) 82.55383 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.84 140.93 215.69 237.91 (Kelvin) 327.49 347.34 413.88 526.88 590.21 636.66 646.39 699.72 803.36 1019.01 1049.45 1066.56 1169.74 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.96 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.84 2360.50 2376.89 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188719D-43 -43.724183 -100.678653 Total V=0 0.613932D+17 16.788121 38.656076 Vib (Bot) 0.243677D-57 -57.613186 -132.659263 Vib (Bot) 1 0.279977D+01 0.447122 1.029536 Vib (Bot) 2 0.265040D+01 0.423312 0.974711 Vib (Bot) 3 0.209597D+01 0.321384 0.740015 Vib (Bot) 4 0.135262D+01 0.131174 0.302040 Vib (Bot) 5 0.122056D+01 0.086558 0.199306 Vib (Bot) 6 0.866215D+00 -0.062374 -0.143622 Vib (Bot) 7 0.811695D+00 -0.090607 -0.208630 Vib (Bot) 8 0.665639D+00 -0.176761 -0.407008 Vib (Bot) 9 0.498443D+00 -0.302384 -0.696266 Vib (Bot) 10 0.431216D+00 -0.365305 -0.841145 Vib (Bot) 11 0.389888D+00 -0.409060 -0.941896 Vib (Bot) 12 0.381936D+00 -0.418009 -0.962501 Vib (Bot) 13 0.342021D+00 -0.465948 -1.072884 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277271 Vib (V=0) 0.792716D+03 2.899118 6.675466 Vib (V=0) 1 0.334406D+01 0.524274 1.207186 Vib (V=0) 2 0.319715D+01 0.504763 1.162260 Vib (V=0) 3 0.265478D+01 0.424029 0.976362 Vib (V=0) 4 0.194207D+01 0.288265 0.663755 Vib (V=0) 5 0.181900D+01 0.259832 0.598286 Vib (V=0) 6 0.150016D+01 0.176139 0.405575 Vib (V=0) 7 0.145334D+01 0.162366 0.373862 Vib (V=0) 8 0.133251D+01 0.124671 0.287065 Vib (V=0) 9 0.120601D+01 0.081350 0.187315 Vib (V=0) 10 0.116026D+01 0.064557 0.148647 Vib (V=0) 11 0.113404D+01 0.054630 0.125791 Vib (V=0) 12 0.112919D+01 0.052766 0.121497 Vib (V=0) 13 0.110579D+01 0.043672 0.100557 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904667D+06 5.956489 13.715322 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009140 0.000000606 0.000008566 2 8 0.000001375 0.000000011 -0.000000280 3 8 -0.000000211 -0.000000337 0.000001708 4 6 0.000001555 0.000003986 -0.000000517 5 6 -0.000003376 0.000000595 0.000003165 6 6 0.000008060 0.000007591 -0.000003784 7 6 0.000010176 -0.000008109 -0.000004407 8 6 -0.000003541 -0.000000687 0.000003435 9 6 0.000001715 -0.000003984 -0.000000591 10 1 0.000000715 -0.000000303 0.000000564 11 1 -0.000000112 0.000000046 -0.000000064 12 1 -0.000000073 0.000000091 -0.000000109 13 6 -0.000013253 0.000000499 -0.000006319 14 6 -0.000015911 -0.000000601 -0.000007234 15 1 -0.000000063 -0.000000076 -0.000000140 16 1 -0.000000137 -0.000000054 -0.000000065 17 1 0.000001331 -0.000000479 0.000002266 18 1 0.000001608 0.000000356 0.000002908 19 1 0.000001001 0.000000852 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015911 RMS 0.000004424 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008745 RMS 0.000001797 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 --- -0.04099 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11050 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35680 0.38931 0.42780 Eigenvalues --- 0.49749 0.52279 0.55780 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R4 R3 D44 D38 D47 1 -0.52912 -0.52911 -0.29146 0.29145 -0.24289 D35 R6 R5 A10 R15 1 0.24289 -0.11452 -0.11452 0.10809 0.09879 Angle between quadratic step and forces= 116.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003284 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 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R2 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R3 4.47503 0.00001 0.00000 -0.00019 -0.00019 4.47484 R4 4.47497 0.00001 0.00000 -0.00013 -0.00013 4.47484 R5 4.68532 0.00000 0.00000 -0.00005 -0.00005 4.68526 R6 4.68531 0.00000 0.00000 -0.00005 -0.00005 4.68526 R7 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.75871 0.00001 0.00000 -0.00001 -0.00001 2.75870 R13 2.59701 -0.00001 0.00000 0.00002 0.00002 2.59703 R14 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R15 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R16 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R17 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R20 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R21 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R22 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 2.24424 0.00000 0.00000 -0.00005 -0.00005 2.24419 A2 1.86938 0.00000 0.00000 0.00003 0.00003 1.86940 A3 1.86937 0.00000 0.00000 0.00004 0.00004 1.86940 A4 1.47363 0.00000 0.00000 0.00003 0.00003 1.47366 A5 1.47362 0.00000 0.00000 0.00003 0.00003 1.47366 A6 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A7 1.98243 0.00000 0.00000 -0.00001 -0.00001 1.98242 A8 2.43123 0.00000 0.00000 0.00002 0.00002 2.43125 A9 2.43126 0.00000 0.00000 -0.00001 -0.00001 2.43125 A10 1.27897 0.00000 0.00000 0.00003 0.00003 1.27900 A11 1.18659 0.00000 0.00000 0.00003 0.00003 1.18662 A12 1.18659 0.00000 0.00000 0.00002 0.00002 1.18662 A13 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 A14 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A17 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A20 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A21 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A22 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A23 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A24 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A25 2.11851 0.00000 0.00000 0.00001 0.00001 2.11851 A26 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A27 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A28 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A29 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A30 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A31 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A32 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A33 1.97793 0.00000 0.00000 -0.00005 -0.00005 1.97789 A34 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A35 2.16690 0.00000 0.00000 -0.00001 -0.00001 2.16689 A36 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A37 1.59438 0.00000 0.00000 0.00003 0.00003 1.59440 A38 1.97793 0.00000 0.00000 -0.00004 -0.00004 1.97789 A39 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A40 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A41 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 D1 2.68149 0.00000 0.00000 0.00003 0.00003 2.68151 D2 -1.41910 0.00000 0.00000 0.00002 0.00002 -1.41907 D3 -1.02175 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D4 1.16086 0.00000 0.00000 -0.00001 -0.00001 1.16084 D5 0.87975 0.00000 0.00000 -0.00002 -0.00002 0.87973 D6 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D7 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D8 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D9 -2.68150 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D10 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D11 1.02172 0.00000 0.00000 0.00004 0.00004 1.02176 D12 -1.16089 0.00000 0.00000 0.00004 0.00004 -1.16084 D13 -0.87975 0.00000 0.00000 0.00001 0.00001 -0.87973 D14 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D15 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D16 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D17 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D18 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D19 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D20 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D23 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D26 -2.98489 0.00000 0.00000 0.00005 0.00005 -2.98483 D27 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D28 0.17386 0.00000 0.00000 0.00006 0.00006 0.17392 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.96249 0.00000 0.00000 0.00004 0.00004 -2.96244 D31 2.96249 0.00000 0.00000 -0.00005 -0.00005 2.96244 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 2.16300 0.00000 0.00000 -0.00002 -0.00002 2.16298 D34 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D35 -2.68416 0.00000 0.00000 0.00008 0.00008 -2.68408 D36 -0.79325 0.00000 0.00000 0.00003 0.00003 -0.79322 D37 -2.86164 0.00000 0.00000 0.00006 0.00006 -2.86157 D38 0.64277 0.00000 0.00000 0.00013 0.00013 0.64290 D39 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D40 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D41 2.98488 0.00000 0.00000 -0.00005 -0.00005 2.98483 D42 -0.17387 0.00000 0.00000 -0.00005 -0.00005 -0.17392 D43 0.79326 0.00000 0.00000 -0.00004 -0.00004 0.79322 D44 -0.64280 0.00000 0.00000 -0.00010 -0.00010 -0.64290 D45 2.86165 0.00000 0.00000 -0.00008 -0.00008 2.86157 D46 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D47 2.68414 0.00000 0.00000 -0.00006 -0.00006 2.68408 D48 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D49 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D50 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D51 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D52 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy= 1.699506D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4257 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4239 -DE/DX = 0.0 ! ! R3 R(1,13) 2.3681 -DE/DX = 0.0 ! ! R4 R(1,14) 2.3681 -DE/DX = 0.0 ! ! R5 R(1,17) 2.4794 -DE/DX = 0.0 ! ! R6 R(1,18) 2.4794 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R8 R(4,9) 1.448 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4573 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4598 -DE/DX = 0.0 ! ! R13 R(6,13) 1.3743 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4573 -DE/DX = 0.0 ! ! R15 R(7,14) 1.3743 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3549 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0899 -DE/DX = 0.0 ! ! R18 R(9,16) 1.0895 -DE/DX = 0.0 ! ! R19 R(10,13) 1.084 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0859 -DE/DX = 0.0 ! ! R21 R(14,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(14,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.5854 -DE/DX = 0.0 ! ! A2 A(2,1,13) 107.1074 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.1068 -DE/DX = 0.0 ! ! A4 A(2,1,17) 84.4329 -DE/DX = 0.0 ! ! A5 A(2,1,18) 84.4324 -DE/DX = 0.0 ! ! A6 A(3,1,13) 113.5835 -DE/DX = 0.0 ! ! A7 A(3,1,14) 113.5848 -DE/DX = 0.0 ! ! A8 A(3,1,17) 139.2994 -DE/DX = 0.0 ! ! A9 A(3,1,18) 139.3009 -DE/DX = 0.0 ! ! A10 A(13,1,14) 73.2794 -DE/DX = 0.0 ! ! A11 A(13,1,18) 67.9865 -DE/DX = 0.0 ! ! A12 A(14,1,17) 67.9868 -DE/DX = 0.0 ! ! A13 A(17,1,18) 52.2771 -DE/DX = 0.0 ! ! A14 A(5,4,9) 120.5942 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(9,4,11) 117.7816 -DE/DX = 0.0 ! ! A17 A(4,5,6) 121.4124 -DE/DX = 0.0 ! ! A18 A(4,5,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(6,5,12) 117.1425 -DE/DX = 0.0 ! ! A20 A(5,6,7) 117.9772 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.3814 -DE/DX = 0.0 ! ! A22 A(7,6,13) 119.8151 -DE/DX = 0.0 ! ! A23 A(6,7,8) 117.9774 -DE/DX = 0.0 ! ! A24 A(6,7,14) 119.8148 -DE/DX = 0.0 ! ! A25 A(8,7,14) 121.3815 -DE/DX = 0.0 ! ! A26 A(7,8,9) 121.4124 -DE/DX = 0.0 ! ! A27 A(7,8,15) 117.1426 -DE/DX = 0.0 ! ! A28 A(9,8,15) 121.4376 -DE/DX = 0.0 ! ! A29 A(4,9,8) 120.5942 -DE/DX = 0.0 ! ! A30 A(4,9,16) 117.7816 -DE/DX = 0.0 ! ! A31 A(8,9,16) 121.6236 -DE/DX = 0.0 ! ! A32 A(1,13,6) 91.3503 -DE/DX = 0.0 ! ! A33 A(1,13,10) 113.3272 -DE/DX = 0.0 ! ! A34 A(6,13,10) 121.1929 -DE/DX = 0.0 ! ! A35 A(6,13,17) 124.1543 -DE/DX = 0.0 ! ! A36 A(10,13,17) 111.7795 -DE/DX = 0.0 ! ! A37 A(1,14,7) 91.3511 -DE/DX = 0.0 ! ! A38 A(1,14,19) 113.327 -DE/DX = 0.0 ! ! A39 A(7,14,18) 124.1538 -DE/DX = 0.0 ! ! A40 A(7,14,19) 121.1927 -DE/DX = 0.0 ! ! A41 A(18,14,19) 111.7796 -DE/DX = 0.0 ! ! D1 D(2,1,13,6) 153.6379 -DE/DX = 0.0 ! ! D2 D(2,1,13,10) -81.3082 -DE/DX = 0.0 ! ! D3 D(3,1,13,6) -58.5417 -DE/DX = 0.0 ! ! D4 D(3,1,13,10) 66.5122 -DE/DX = 0.0 ! ! D5 D(14,1,13,6) 50.4057 -DE/DX = 0.0 ! ! D6 D(14,1,13,10) 175.4596 -DE/DX = 0.0 ! ! D7 D(18,1,13,6) 77.1665 -DE/DX = 0.0 ! ! D8 D(18,1,13,10) -157.7796 -DE/DX = 0.0 ! ! D9 D(2,1,14,7) -153.6388 -DE/DX = 0.0 ! ! D10 D(2,1,14,19) 81.3071 -DE/DX = 0.0 ! ! D11 D(3,1,14,7) 58.5401 -DE/DX = 0.0 ! ! D12 D(3,1,14,19) -66.514 -DE/DX = 0.0 ! ! D13 D(13,1,14,7) -50.4057 -DE/DX = 0.0 ! ! D14 D(13,1,14,19) -175.4598 -DE/DX = 0.0 ! ! D15 D(17,1,14,7) -77.1664 -DE/DX = 0.0 ! ! D16 D(17,1,14,19) 157.7795 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 1.4898 -DE/DX = 0.0 ! ! D18 D(9,4,5,12) -179.5353 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -178.8019 -DE/DX = 0.0 ! ! D20 D(11,4,5,12) 0.1731 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0001 -DE/DX = 0.0 ! ! D22 D(5,4,9,16) 179.7194 -DE/DX = 0.0 ! ! D23 D(11,4,9,8) -179.7193 -DE/DX = 0.0 ! ! D24 D(11,4,9,16) 0.0001 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -1.4522 -DE/DX = 0.0 ! ! D26 D(4,5,6,13) -171.0214 -DE/DX = 0.0 ! ! D27 D(12,5,6,7) 179.5306 -DE/DX = 0.0 ! ! D28 D(12,5,6,13) 9.9614 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 0.0001 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -169.738 -DE/DX = 0.0 ! ! D31 D(13,6,7,8) 169.7384 -DE/DX = 0.0 ! ! D32 D(13,6,7,14) 0.0003 -DE/DX = 0.0 ! ! D33 D(5,6,13,1) 123.9306 -DE/DX = 0.0 ! ! D34 D(5,6,13,10) 5.4211 -DE/DX = 0.0 ! ! D35 D(5,6,13,17) -153.7913 -DE/DX = 0.0 ! ! D36 D(7,6,13,1) -45.4501 -DE/DX = 0.0 ! ! D37 D(7,6,13,10) -163.9597 -DE/DX = 0.0 ! ! D38 D(7,6,13,17) 36.828 -DE/DX = 0.0 ! ! D39 D(6,7,8,9) 1.452 -DE/DX = 0.0 ! ! D40 D(6,7,8,15) -179.5307 -DE/DX = 0.0 ! ! D41 D(14,7,8,9) 171.021 -DE/DX = 0.0 ! ! D42 D(14,7,8,15) -9.9618 -DE/DX = 0.0 ! ! D43 D(6,7,14,1) 45.4506 -DE/DX = 0.0 ! ! D44 D(6,7,14,18) -36.8297 -DE/DX = 0.0 ! ! D45 D(6,7,14,19) 163.9603 -DE/DX = 0.0 ! ! D46 D(8,7,14,1) -123.93 -DE/DX = 0.0 ! ! D47 D(8,7,14,18) 153.7898 -DE/DX = 0.0 ! ! D48 D(8,7,14,19) -5.4202 -DE/DX = 0.0 ! ! D49 D(7,8,9,4) -1.4898 -DE/DX = 0.0 ! ! D50 D(7,8,9,16) 178.8018 -DE/DX = 0.0 ! ! D51 D(15,8,9,4) 179.5352 -DE/DX = 0.0 ! ! D52 D(15,8,9,16) -0.1732 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C8H8O2S1|GCW114|03-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||c helat_ts_01_pm6||0,1|S,-0.2897324796,0.3343100648,-0.0285077096|O,1.02 34525304,0.338375956,-0.5836500508|O,-0.6743054585,0.3281794879,1.3424 923913|C,-4.9540839764,1.0515283057,0.0653175204|C,-3.9054667792,1.744 6384122,-0.4404312043|C,-2.7608079833,1.0649829672,-1.0333670583|C,-2. 7588015826,-0.3948521293,-1.0393531313|C,-3.9015793604,-1.0824944177,- 0.4520276839|C,-4.9520935852,-0.3964429756,0.0593777049|H,-1.505985281 7,2.802838457,-1.1433887735|H,-5.8201771789,1.5564268623,0.4919840843| H,-3.8892250047,2.834400646,-0.4361755075|C,-1.6216687601,1.7512717953 ,-1.3797970413|C,-1.6177758685,-1.075137603,-1.3913829168|H,-3.8823408 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 03 15:26:10 2017.