Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10216. 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 12-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_TS+pm6_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.17639 -0.97754 -0.91381 C -1.10297 -0.7208 -1.04277 C -0.53407 0.53241 -0.59434 C 0.88294 0.43753 -0.83245 H -0.88304 -1.13148 -2.01793 C 2.02147 1.34148 -0.57211 H 2.57219 1.61076 -1.49202 H 1.68272 2.291 -0.11952 C -1.29592 1.56943 0.14412 H -0.76278 1.82787 1.08263 H -1.33541 2.50589 -0.4485 C 2.95839 0.56245 0.40334 H 3.46153 1.27883 1.07517 H 3.75235 0.07167 -0.18972 C 2.23902 -0.51139 1.25644 H 2.98667 -1.03872 1.87318 H 1.55167 0.00039 1.95593 C 1.41291 -1.5607 0.44422 H 0.47806 -1.7869 0.98794 H 1.96579 -2.51353 0.36803 H 1.73222 -1.38559 -1.74267 C -2.26842 -1.29529 -0.30908 H -3.11254 -1.45609 -1.01199 H -2.00226 -2.30323 0.07313 C -2.72821 -0.40176 0.85789 H -2.05912 -0.55469 1.72671 C -2.72199 1.08378 0.46434 H -3.3728 1.23526 -0.41818 H -3.73895 -0.70364 1.18582 H -3.15353 1.69462 1.27716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4475 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.4967 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4475 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0807 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.4922 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.44 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4836 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.4769 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.1055 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.1051 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.5608 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.1089 calculate D2E/DX2 analytically ! ! R15 R(9,27) 1.5401 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1035 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1059 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.5487 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1034 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.1062 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.5631 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1049 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1043 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.1102 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.1103 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.54 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.1072 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.5368 calculate D2E/DX2 analytically ! ! R29 R(25,29) 1.1046 calculate D2E/DX2 analytically ! ! R30 R(27,28) 1.1069 calculate D2E/DX2 analytically ! ! R31 R(27,30) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(4,1,18) 111.2192 calculate D2E/DX2 analytically ! ! A2 A(4,1,21) 121.179 calculate D2E/DX2 analytically ! ! A3 A(18,1,21) 117.9434 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 121.9078 calculate D2E/DX2 analytically ! ! A5 A(3,2,22) 119.2071 calculate D2E/DX2 analytically ! ! A6 A(5,2,22) 117.1482 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 106.1688 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 123.8849 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 129.3216 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 105.8556 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 116.8713 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 133.5598 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 112.7339 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 111.2105 calculate D2E/DX2 analytically ! ! A15 A(4,6,12) 105.511 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.5126 calculate D2E/DX2 analytically ! ! A17 A(7,6,12) 110.035 calculate D2E/DX2 analytically ! ! A18 A(8,6,12) 110.9108 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 109.6927 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 110.0326 calculate D2E/DX2 analytically ! ! A21 A(3,9,27) 111.0118 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.8041 calculate D2E/DX2 analytically ! ! A23 A(10,9,27) 110.0229 calculate D2E/DX2 analytically ! ! A24 A(11,9,27) 110.1469 calculate D2E/DX2 analytically ! ! A25 A(6,12,13) 109.2783 calculate D2E/DX2 analytically ! ! A26 A(6,12,14) 108.5005 calculate D2E/DX2 analytically ! ! A27 A(6,12,15) 114.3 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 106.6933 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0607 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.7342 calculate D2E/DX2 analytically ! ! A31 A(12,15,16) 108.9377 calculate D2E/DX2 analytically ! ! A32 A(12,15,17) 108.4305 calculate D2E/DX2 analytically ! ! A33 A(12,15,18) 115.1341 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 106.7809 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.1315 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.1054 calculate D2E/DX2 analytically ! ! A37 A(1,18,15) 107.0637 calculate D2E/DX2 analytically ! ! A38 A(1,18,19) 113.1141 calculate D2E/DX2 analytically ! ! A39 A(1,18,20) 110.6527 calculate D2E/DX2 analytically ! ! A40 A(15,18,19) 109.2026 calculate D2E/DX2 analytically ! ! A41 A(15,18,20) 110.5179 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.3155 calculate D2E/DX2 analytically ! ! A43 A(2,22,23) 109.774 calculate D2E/DX2 analytically ! ! A44 A(2,22,24) 109.3613 calculate D2E/DX2 analytically ! ! A45 A(2,22,25) 112.4819 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 105.5884 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 109.6825 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 109.7205 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 109.5148 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 111.4445 calculate D2E/DX2 analytically ! ! A51 A(22,25,29) 109.8508 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 109.3911 calculate D2E/DX2 analytically ! ! A53 A(26,25,29) 106.3936 calculate D2E/DX2 analytically ! ! A54 A(27,25,29) 110.1142 calculate D2E/DX2 analytically ! ! A55 A(9,27,25) 111.2108 calculate D2E/DX2 analytically ! ! A56 A(9,27,28) 109.6009 calculate D2E/DX2 analytically ! ! A57 A(9,27,30) 109.8999 calculate D2E/DX2 analytically ! ! A58 A(25,27,28) 109.5158 calculate D2E/DX2 analytically ! ! A59 A(25,27,30) 110.1542 calculate D2E/DX2 analytically ! ! A60 A(28,27,30) 106.3378 calculate D2E/DX2 analytically ! ! D1 D(18,1,4,3) -85.6675 calculate D2E/DX2 analytically ! ! D2 D(18,1,4,6) 75.5938 calculate D2E/DX2 analytically ! ! D3 D(21,1,4,3) 128.9975 calculate D2E/DX2 analytically ! ! D4 D(21,1,4,6) -69.7413 calculate D2E/DX2 analytically ! ! D5 D(4,1,18,15) -39.8122 calculate D2E/DX2 analytically ! ! D6 D(4,1,18,19) 80.5257 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,20) -160.3107 calculate D2E/DX2 analytically ! ! D8 D(21,1,18,15) 106.763 calculate D2E/DX2 analytically ! ! D9 D(21,1,18,19) -132.8991 calculate D2E/DX2 analytically ! ! D10 D(21,1,18,20) -13.7355 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) -50.2199 calculate D2E/DX2 analytically ! ! D12 D(5,2,3,9) 138.1024 calculate D2E/DX2 analytically ! ! D13 D(22,2,3,4) 145.2255 calculate D2E/DX2 analytically ! ! D14 D(22,2,3,9) -26.4521 calculate D2E/DX2 analytically ! ! D15 D(3,2,22,23) 123.6623 calculate D2E/DX2 analytically ! ! D16 D(3,2,22,24) -120.9329 calculate D2E/DX2 analytically ! ! D17 D(3,2,22,25) 1.2417 calculate D2E/DX2 analytically ! ! D18 D(5,2,22,23) -41.6191 calculate D2E/DX2 analytically ! ! D19 D(5,2,22,24) 73.7857 calculate D2E/DX2 analytically ! ! D20 D(5,2,22,25) -164.0398 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) -21.3994 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,6) -178.1053 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,1) 149.665 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,6) -7.0409 calculate D2E/DX2 analytically ! ! D25 D(2,3,9,10) 126.4602 calculate D2E/DX2 analytically ! ! D26 D(2,3,9,11) -117.5384 calculate D2E/DX2 analytically ! ! D27 D(2,3,9,27) 4.6544 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,10) -43.1875 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,11) 72.8139 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,27) -164.9933 calculate D2E/DX2 analytically ! ! D31 D(1,4,6,7) 84.1186 calculate D2E/DX2 analytically ! ! D32 D(1,4,6,8) -156.3322 calculate D2E/DX2 analytically ! ! D33 D(1,4,6,12) -35.9992 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,7) -121.124 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,8) -1.5749 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,12) 118.7582 calculate D2E/DX2 analytically ! ! D37 D(4,6,12,13) -147.5912 calculate D2E/DX2 analytically ! ! D38 D(4,6,12,14) 96.4368 calculate D2E/DX2 analytically ! ! D39 D(4,6,12,15) -25.0757 calculate D2E/DX2 analytically ! ! D40 D(7,6,12,13) 90.5317 calculate D2E/DX2 analytically ! ! D41 D(7,6,12,14) -25.4402 calculate D2E/DX2 analytically ! ! D42 D(7,6,12,15) -146.9527 calculate D2E/DX2 analytically ! ! D43 D(8,6,12,13) -27.0618 calculate D2E/DX2 analytically ! ! D44 D(8,6,12,14) -143.0337 calculate D2E/DX2 analytically ! ! D45 D(8,6,12,15) 95.4538 calculate D2E/DX2 analytically ! ! D46 D(3,9,27,25) 39.0505 calculate D2E/DX2 analytically ! ! D47 D(3,9,27,28) -82.1869 calculate D2E/DX2 analytically ! ! D48 D(3,9,27,30) 161.2955 calculate D2E/DX2 analytically ! ! D49 D(10,9,27,25) -82.5622 calculate D2E/DX2 analytically ! ! D50 D(10,9,27,28) 156.2004 calculate D2E/DX2 analytically ! ! D51 D(10,9,27,30) 39.6828 calculate D2E/DX2 analytically ! ! D52 D(11,9,27,25) 161.1768 calculate D2E/DX2 analytically ! ! D53 D(11,9,27,28) 39.9395 calculate D2E/DX2 analytically ! ! D54 D(11,9,27,30) -76.5781 calculate D2E/DX2 analytically ! ! D55 D(6,12,15,16) 177.2162 calculate D2E/DX2 analytically ! ! D56 D(6,12,15,17) -66.9299 calculate D2E/DX2 analytically ! ! D57 D(6,12,15,18) 54.2799 calculate D2E/DX2 analytically ! ! D58 D(13,12,15,16) -60.1499 calculate D2E/DX2 analytically ! ! D59 D(13,12,15,17) 55.7041 calculate D2E/DX2 analytically ! ! D60 D(13,12,15,18) 176.9139 calculate D2E/DX2 analytically ! ! D61 D(14,12,15,16) 55.8325 calculate D2E/DX2 analytically ! ! D62 D(14,12,15,17) 171.6864 calculate D2E/DX2 analytically ! ! D63 D(14,12,15,18) -67.1038 calculate D2E/DX2 analytically ! ! D64 D(12,15,18,1) -18.406 calculate D2E/DX2 analytically ! ! D65 D(12,15,18,19) -141.2081 calculate D2E/DX2 analytically ! ! D66 D(12,15,18,20) 102.1784 calculate D2E/DX2 analytically ! ! D67 D(16,15,18,1) -141.2388 calculate D2E/DX2 analytically ! ! D68 D(16,15,18,19) 95.9591 calculate D2E/DX2 analytically ! ! D69 D(16,15,18,20) -20.6545 calculate D2E/DX2 analytically ! ! D70 D(17,15,18,1) 102.9803 calculate D2E/DX2 analytically ! ! D71 D(17,15,18,19) -19.8218 calculate D2E/DX2 analytically ! ! D72 D(17,15,18,20) -136.4353 calculate D2E/DX2 analytically ! ! D73 D(2,22,25,26) -79.3659 calculate D2E/DX2 analytically ! ! D74 D(2,22,25,27) 41.8094 calculate D2E/DX2 analytically ! ! D75 D(2,22,25,29) 164.1275 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) 158.1618 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) -80.6629 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,29) 41.6552 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) 42.6052 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) 163.7805 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,29) -73.9015 calculate D2E/DX2 analytically ! ! D82 D(22,25,27,9) -63.7838 calculate D2E/DX2 analytically ! ! D83 D(22,25,27,28) 57.5033 calculate D2E/DX2 analytically ! ! D84 D(22,25,27,30) 174.1185 calculate D2E/DX2 analytically ! ! D85 D(26,25,27,9) 57.4636 calculate D2E/DX2 analytically ! ! D86 D(26,25,27,28) 178.7507 calculate D2E/DX2 analytically ! ! D87 D(26,25,27,30) -64.6341 calculate D2E/DX2 analytically ! ! D88 D(29,25,27,9) 174.05 calculate D2E/DX2 analytically ! ! D89 D(29,25,27,28) -64.6629 calculate D2E/DX2 analytically ! ! D90 D(29,25,27,30) 51.9523 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176392 -0.977542 -0.913807 2 6 0 -1.102965 -0.720795 -1.042766 3 6 0 -0.534067 0.532414 -0.594342 4 6 0 0.882936 0.437525 -0.832454 5 1 0 -0.883039 -1.131483 -2.017933 6 6 0 2.021472 1.341482 -0.572105 7 1 0 2.572193 1.610761 -1.492016 8 1 0 1.682717 2.291000 -0.119519 9 6 0 -1.295924 1.569425 0.144119 10 1 0 -0.762777 1.827869 1.082626 11 1 0 -1.335408 2.505888 -0.448495 12 6 0 2.958385 0.562452 0.403343 13 1 0 3.461531 1.278829 1.075165 14 1 0 3.752351 0.071667 -0.189720 15 6 0 2.239016 -0.511391 1.256441 16 1 0 2.986674 -1.038723 1.873175 17 1 0 1.551665 0.000394 1.955929 18 6 0 1.412913 -1.560697 0.444224 19 1 0 0.478060 -1.786904 0.987944 20 1 0 1.965789 -2.513534 0.368030 21 1 0 1.732218 -1.385587 -1.742671 22 6 0 -2.268417 -1.295293 -0.309076 23 1 0 -3.112544 -1.456094 -1.011994 24 1 0 -2.002258 -2.303234 0.073128 25 6 0 -2.728213 -0.401759 0.857890 26 1 0 -2.059124 -0.554688 1.726713 27 6 0 -2.721990 1.083779 0.464341 28 1 0 -3.372795 1.235263 -0.418175 29 1 0 -3.738945 -0.703639 1.185815 30 1 0 -3.153534 1.694618 1.277155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.297394 0.000000 3 C 2.303844 1.447502 0.000000 4 C 1.447463 2.308623 1.440000 0.000000 5 H 2.341804 1.080733 2.217419 2.643069 0.000000 6 C 2.491745 3.773144 2.680646 1.476883 4.079480 7 H 2.996982 4.375473 3.408446 2.159883 4.442423 8 H 3.401562 4.205154 2.869183 2.140863 4.679794 9 C 3.703862 2.586704 1.483625 2.642409 3.484228 10 H 3.951766 3.335972 2.131369 2.882527 4.287854 11 H 4.319715 3.289175 2.134952 3.057221 3.987260 12 C 2.698512 4.498057 3.632286 2.418737 4.846497 13 H 3.777444 5.414679 4.394223 3.316015 5.852533 14 H 2.874144 4.992973 4.330056 2.963191 5.126088 15 C 2.460984 4.061901 3.493553 2.665122 4.566538 16 H 3.323873 5.032786 4.577415 3.731682 5.488534 17 H 3.054926 4.069318 3.337245 2.900580 4.795885 18 C 1.496750 3.040759 3.041458 2.429748 3.393794 19 H 2.181603 2.785680 2.984504 2.902733 3.364144 20 H 2.150703 3.823808 4.056259 3.364890 3.964682 21 H 1.078174 2.995009 3.183306 2.207603 2.641951 22 C 3.511890 1.492189 2.535717 3.634227 2.205969 23 H 4.316668 2.140098 3.282856 4.425143 2.467383 24 H 3.582641 2.134961 3.262208 4.081199 2.645409 25 C 4.326243 2.521053 2.792120 4.074562 3.493926 26 H 4.197584 2.934595 2.982430 4.023623 3.967145 27 C 4.620143 2.854663 2.492352 3.885204 3.801422 28 H 5.083036 3.060785 2.929745 4.349627 3.789406 29 H 5.352006 3.451849 3.868854 5.170827 4.313149 30 H 5.539766 3.926969 3.422693 4.724809 4.898939 6 7 8 9 10 6 C 0.000000 7 H 1.105460 0.000000 8 H 1.105067 1.771339 0.000000 9 C 3.401478 4.200116 3.076114 0.000000 10 H 3.275172 4.218761 2.764070 1.109880 0.000000 11 H 3.555245 4.142407 3.043597 1.108924 1.769731 12 C 1.560831 2.200109 2.211016 4.379536 3.988703 13 H 2.188880 2.737064 2.369797 4.856405 4.259845 14 H 2.180502 2.336142 3.035416 5.276344 5.008941 15 C 2.612287 3.488345 3.171140 4.250042 3.809608 16 H 3.546320 4.303030 4.093677 5.304028 4.785468 17 H 2.900033 3.939935 3.093790 3.721999 3.075543 18 C 3.134631 3.892442 3.902073 4.150364 4.077200 19 H 3.821344 4.698906 4.393970 3.888959 3.822986 20 H 3.968388 4.564790 4.837497 5.230627 5.177210 21 H 2.981744 3.121936 4.019249 4.632679 4.953141 22 C 5.042312 5.768536 5.339372 3.059042 3.736031 23 H 5.863280 6.477056 6.150752 3.713552 4.548984 24 H 5.467237 6.220501 5.892634 3.937186 4.429606 25 C 5.257688 6.137312 5.259523 2.538993 2.980719 26 H 5.052850 6.041397 5.050533 2.756616 2.787820 27 C 4.862208 5.668634 4.604315 1.540149 2.185054 28 H 5.397508 6.052852 5.173198 2.177437 3.068514 29 H 6.360441 7.235861 6.329785 3.495755 3.908549 30 H 5.506828 6.360762 5.069092 2.179486 2.402356 11 12 13 14 15 11 H 0.000000 12 C 4.789492 0.000000 13 H 5.180525 1.103493 0.000000 14 H 5.646033 1.105882 1.772498 0.000000 15 C 4.978683 1.548679 2.175383 2.172906 0.000000 16 H 6.052670 2.173699 2.496669 2.464703 1.103373 17 H 4.515966 2.169169 2.461245 3.074396 1.106191 18 C 4.988720 2.626389 3.557784 2.922237 1.563069 19 H 4.876483 3.466013 4.278718 3.944890 2.190888 20 H 6.062938 3.232365 4.137548 3.191575 2.207375 21 H 5.121406 3.147017 4.246155 2.935334 3.164765 22 C 3.916493 5.592693 6.432304 6.175150 4.835525 23 H 4.378704 6.552395 7.419872 7.080747 5.888757 24 H 4.883076 5.738395 6.609708 6.230952 4.753876 25 C 3.478643 5.785647 6.417516 6.581742 4.984398 26 H 3.823927 5.307985 5.853540 6.151283 4.324007 27 C 2.185926 5.704574 6.216678 6.585534 5.271012 28 H 2.401323 6.419611 6.995711 7.223147 6.111265 29 H 4.330014 6.860720 7.469222 7.655894 5.981468 30 H 2.634693 6.277014 6.631196 7.244097 5.826363 16 17 18 19 20 16 H 0.000000 17 H 1.773658 0.000000 18 C 2.188854 2.177501 0.000000 19 H 2.763431 2.298708 1.104876 0.000000 20 H 2.341524 3.002125 1.104253 1.767943 0.000000 21 H 3.842957 3.953882 2.217009 3.031539 2.404554 22 C 5.695966 4.626238 3.766974 3.076862 4.457699 23 H 6.760093 5.717060 4.755131 4.123303 5.367691 24 H 5.452394 4.634869 3.514608 2.693597 3.984544 25 C 5.839217 4.436752 4.320090 3.495100 5.170417 26 H 5.071077 3.660390 3.835606 2.915723 4.677929 27 C 6.251294 4.654319 4.908267 4.330739 5.909755 28 H 7.131910 5.604603 5.609289 5.093108 6.570546 29 H 6.768951 5.392522 5.275049 4.358411 6.040570 30 H 6.747485 5.046784 5.669505 5.039158 6.688985 21 22 23 24 25 21 H 0.000000 22 C 4.250697 0.000000 23 H 4.900059 1.110181 0.000000 24 H 4.252707 1.110345 1.768579 0.000000 25 C 5.256071 1.540008 2.180779 2.181392 0.000000 26 H 5.205890 2.176404 3.069649 2.407279 1.107213 27 C 5.550553 2.542417 2.963621 3.484669 1.536796 28 H 5.889338 2.763199 2.768349 3.826318 2.173400 29 H 6.242973 2.178808 2.406020 2.610145 1.104647 30 H 6.517483 3.498447 3.894723 4.331044 2.179788 26 27 28 29 30 26 H 0.000000 27 C 2.171992 0.000000 28 H 3.087102 1.106946 0.000000 29 H 1.771032 2.179354 2.542871 0.000000 30 H 2.541498 1.104546 1.770092 2.470361 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 6 0 1.176392 -0.977542 -0.913807 2 6 0 -1.102965 -0.720795 -1.042766 3 6 0 -0.534067 0.532414 -0.594342 4 6 0 0.882936 0.437525 -0.832454 5 1 0 -0.883039 -1.131483 -2.017933 6 6 0 2.021472 1.341482 -0.572105 7 1 0 2.572193 1.610761 -1.492016 8 1 0 1.682717 2.291000 -0.119519 9 6 0 -1.295924 1.569425 0.144119 10 1 0 -0.762777 1.827869 1.082626 11 1 0 -1.335408 2.505888 -0.448495 12 6 0 2.958385 0.562452 0.403343 13 1 0 3.461531 1.278829 1.075165 14 1 0 3.752351 0.071667 -0.189720 15 6 0 2.239016 -0.511391 1.256441 16 1 0 2.986674 -1.038723 1.873175 17 1 0 1.551665 0.000394 1.955929 18 6 0 1.412913 -1.560697 0.444224 19 1 0 0.478060 -1.786904 0.987944 20 1 0 1.965789 -2.513534 0.368030 21 1 0 1.732218 -1.385587 -1.742671 22 6 0 -2.268417 -1.295293 -0.309076 23 1 0 -3.112544 -1.456094 -1.011994 24 1 0 -2.002258 -2.303234 0.073128 25 6 0 -2.728213 -0.401759 0.857890 26 1 0 -2.059124 -0.554688 1.726713 27 6 0 -2.721990 1.083779 0.464341 28 1 0 -3.372795 1.235263 -0.418175 29 1 0 -3.738945 -0.703639 1.185815 30 1 0 -3.153534 1.694618 1.277155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7069120 0.6677980 0.5972144 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.223058718902 -1.847286659019 -1.726845073299 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 C2 Shell 2 SP 6 bf 5 - 8 -2.084301784876 -1.362105274105 -1.970542265669 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 C3 Shell 3 SP 6 bf 9 - 12 -1.009240439094 1.006116555740 -1.123143714256 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 C4 Shell 4 SP 6 bf 13 - 16 1.668507165817 0.826802413861 -1.573110183210 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 H5 Shell 5 S 6 bf 17 - 17 -1.668701851858 -2.138193107573 -3.813340829497 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 C6 Shell 6 SP 6 bf 18 - 21 3.820028346484 2.535033644963 -1.081121874239 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 H7 Shell 7 S 6 bf 22 - 22 4.860740196693 3.043897239837 -2.819501730868 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 H8 Shell 8 S 6 bf 23 - 23 3.179874115965 4.329362603810 -0.225858282661 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 C9 Shell 9 SP 6 bf 24 - 27 -2.448941580900 2.965783298903 0.272345335561 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 28 - 28 -1.441439777130 3.454171710121 2.045866539357 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 29 - 29 -2.523555581156 4.735441900223 -0.847532826953 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 C12 Shell 12 SP 6 bf 30 - 33 5.590537371435 1.062880349313 0.762207702632 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 H13 Shell 13 S 6 bf 34 - 34 6.541345475269 2.416636716023 2.031767292679 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 H14 Shell 14 S 6 bf 35 - 35 7.090915698362 0.135431154650 -0.358518946916 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 C15 Shell 15 SP 6 bf 36 - 39 4.231127034440 -0.966388871598 2.374329287144 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 H16 Shell 16 S 6 bf 40 - 40 5.643995925698 -1.962901889891 3.539787643983 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 41 - 41 2.932221857968 0.000744577960 3.696170040384 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 C18 Shell 18 SP 6 bf 42 - 45 2.670018666972 -2.949289888498 0.839461596670 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 H19 Shell 19 S 6 bf 46 - 46 0.903402535419 -3.376759221373 1.866943489643 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 H20 Shell 20 S 6 bf 47 - 47 3.714802946981 -4.749890836118 0.695475803701 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 H21 Shell 21 S 6 bf 48 - 48 3.273417659806 -2.618379927083 -3.293171034707 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 C22 Shell 22 SP 6 bf 49 - 52 -4.286686853002 -2.447749224734 -0.584069099233 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 H23 Shell 23 S 6 bf 53 - 53 -5.881855695168 -2.751619124966 -1.912391613108 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 H24 Shell 24 S 6 bf 54 - 54 -3.783719177480 -4.352481657599 0.138191787661 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 C25 Shell 25 SP 6 bf 55 - 58 -5.155575421166 -0.759214700642 1.621177047156 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 H26 Shell 26 S 6 bf 59 - 59 -3.891180443882 -1.048208590103 3.263014575109 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 C27 Shell 27 SP 6 bf 60 - 63 -5.143815740509 2.048045279709 0.877477217285 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 H28 Shell 28 S 6 bf 64 - 64 -6.373658965096 2.334308515955 -0.790236330604 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 H29 Shell 29 S 6 bf 65 - 65 -7.065582077623 -1.329685283516 2.240865489283 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 H30 Shell 30 S 6 bf 66 - 66 -5.959315749778 3.202363676283 2.413473074261 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 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.8479780049 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.940660732474E-01 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 90 RMS=8.54D-03 Max=9.55D-02 NDo= 90 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 90 RMS=1.62D-03 Max=3.58D-02 NDo= 93 LinEq1: Iter= 2 NonCon= 90 RMS=3.42D-04 Max=6.16D-03 NDo= 93 LinEq1: Iter= 3 NonCon= 90 RMS=9.26D-05 Max=1.47D-03 NDo= 93 LinEq1: Iter= 4 NonCon= 90 RMS=1.98D-05 Max=2.30D-04 NDo= 93 LinEq1: Iter= 5 NonCon= 90 RMS=4.09D-06 Max=6.27D-05 NDo= 93 LinEq1: Iter= 6 NonCon= 90 RMS=1.11D-06 Max=2.27D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 88 RMS=2.22D-07 Max=4.22D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 30 RMS=3.52D-08 Max=4.97D-07 NDo= 93 LinEq1: Iter= 9 NonCon= 0 RMS=5.75D-09 Max=4.20D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 9 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08626 -1.05847 -0.96830 -0.95902 -0.93646 Alpha occ. eigenvalues -- -0.87628 -0.80508 -0.78474 -0.74718 -0.72660 Alpha occ. eigenvalues -- -0.65340 -0.61695 -0.59974 -0.58260 -0.56659 Alpha occ. eigenvalues -- -0.55116 -0.52717 -0.52437 -0.50342 -0.48927 Alpha occ. eigenvalues -- -0.48220 -0.46654 -0.46270 -0.45873 -0.44447 Alpha occ. eigenvalues -- -0.43296 -0.42916 -0.41862 -0.41797 -0.40290 Alpha occ. eigenvalues -- -0.39243 -0.31940 -0.27313 Alpha virt. eigenvalues -- 0.00863 0.05707 0.14962 0.15287 0.15521 Alpha virt. eigenvalues -- 0.15840 0.16139 0.16694 0.17583 0.17808 Alpha virt. eigenvalues -- 0.18268 0.18928 0.20243 0.20871 0.21066 Alpha virt. eigenvalues -- 0.21241 0.21339 0.21454 0.22088 0.22430 Alpha virt. eigenvalues -- 0.22497 0.23002 0.23130 0.23693 0.23783 Alpha virt. eigenvalues -- 0.24096 0.24137 0.24220 0.24390 0.24499 Alpha virt. eigenvalues -- 0.24550 0.25028 0.25292 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08626 -1.05847 -0.96830 -0.95902 -0.93646 1 1 C 1S 0.29254 -0.17550 -0.23437 -0.09245 0.12640 2 1PX -0.01255 -0.04213 0.08920 -0.02092 0.02618 3 1PY 0.07972 -0.03508 -0.06916 0.09217 -0.09981 4 1PZ 0.07386 -0.05704 0.01253 -0.06500 0.10065 5 2 C 1S 0.25568 0.18539 -0.30894 -0.14736 -0.15755 6 1PX 0.02182 -0.08084 -0.10399 0.09882 0.07290 7 1PY 0.05503 0.02131 -0.06910 0.11415 0.05288 8 1PZ 0.05234 0.05918 0.00917 -0.02566 -0.01292 9 3 C 1S 0.32139 0.14169 -0.32683 0.23937 0.03124 10 1PX 0.02804 -0.13110 -0.09359 0.02820 -0.05124 11 1PY -0.04951 0.00769 0.13202 0.13840 0.07329 12 1PZ 0.00873 0.03344 0.07906 0.04718 0.05554 13 4 C 1S 0.34580 -0.16038 -0.25904 0.20377 -0.14407 14 1PX -0.00842 -0.10728 0.17289 -0.02184 -0.08845 15 1PY -0.05662 0.02105 0.11926 0.10849 -0.10087 16 1PZ 0.04794 -0.02414 0.02209 0.01751 0.01037 17 5 H 1S 0.09641 0.05047 -0.15049 -0.06979 -0.07050 18 6 C 1S 0.24431 -0.22832 0.16766 0.24799 -0.38252 19 1PX -0.02842 -0.00863 0.09873 -0.04370 -0.01644 20 1PY -0.07624 0.06358 0.00490 0.00224 0.00504 21 1PZ 0.02642 -0.02826 0.06191 -0.00970 -0.00139 22 7 H 1S 0.08804 -0.08794 0.07465 0.10572 -0.17642 23 8 H 1S 0.09429 -0.08071 0.07507 0.12305 -0.16635 24 9 C 1S 0.21719 0.26427 0.07674 0.38387 0.25836 25 1PX 0.00098 -0.06428 -0.10405 0.02545 -0.04108 26 1PY -0.06384 -0.06109 0.03378 -0.00132 0.00976 27 1PZ -0.01594 0.00126 0.05957 -0.01913 0.01443 28 10 H 1S 0.09048 0.09725 0.03954 0.17165 0.11153 29 11 H 1S 0.07991 0.09627 0.03431 0.17839 0.11639 30 12 C 1S 0.23971 -0.25891 0.33764 0.04001 -0.18829 31 1PX -0.06527 0.05419 -0.00947 -0.01539 0.01349 32 1PY -0.02447 0.02133 -0.00242 0.07754 -0.11266 33 1PZ -0.01444 0.01135 0.02072 -0.06243 0.09121 34 13 H 1S 0.08673 -0.09862 0.15878 0.02118 -0.09213 35 14 H 1S 0.09937 -0.10937 0.14476 0.01110 -0.07872 36 15 C 1S 0.24873 -0.24545 0.24353 -0.19217 0.21517 37 1PX -0.02175 0.00321 0.05842 0.02965 -0.06666 38 1PY 0.00918 -0.01550 0.05887 0.06987 -0.12169 39 1PZ -0.06673 0.05806 -0.00935 0.00708 0.00361 40 16 H 1S 0.08986 -0.09437 0.11564 -0.09333 0.10671 41 17 H 1S 0.10670 -0.09950 0.10301 -0.07556 0.09114 42 18 C 1S 0.26273 -0.20616 -0.01702 -0.27877 0.38260 43 1PX 0.00533 -0.03193 0.07008 -0.01522 0.01911 44 1PY 0.07681 -0.05906 0.00853 -0.00355 0.00292 45 1PZ -0.03199 0.01159 0.08310 -0.01334 0.01752 46 19 H 1S 0.11016 -0.06770 -0.02013 -0.12767 0.16531 47 20 H 1S 0.09322 -0.07920 0.00353 -0.12919 0.17786 48 21 H 1S 0.09796 -0.06687 -0.07967 -0.04145 0.04654 49 22 C 1S 0.20253 0.29342 -0.00020 -0.37124 -0.29468 50 1PX 0.03131 0.00407 -0.08742 -0.00221 -0.00692 51 1PY 0.05351 0.07300 0.01266 0.00746 0.00787 52 1PZ 0.01064 0.03226 0.07744 -0.00973 0.00907 53 23 H 1S 0.07602 0.11823 0.00752 -0.16372 -0.13361 54 24 H 1S 0.07753 0.10727 -0.00393 -0.17455 -0.13384 55 25 C 1S 0.20106 0.34135 0.23302 -0.19690 -0.10173 56 1PX 0.03062 0.03008 -0.02485 -0.00515 -0.00843 57 1PY 0.01988 0.03730 0.05962 0.11416 0.10975 58 1PZ -0.04338 -0.06242 0.00766 0.04930 0.04418 59 26 H 1S 0.08716 0.13979 0.09594 -0.07808 -0.03590 60 27 C 1S 0.19758 0.33738 0.27425 0.14650 0.18765 61 1PX 0.04492 0.05028 -0.01054 0.08532 0.05366 62 1PY -0.03643 -0.05890 -0.02527 0.10340 0.07549 63 1PZ -0.00975 -0.00693 0.02648 -0.02187 -0.00679 64 28 H 1S 0.08156 0.14083 0.11400 0.05539 0.07470 65 29 H 1S 0.07195 0.13130 0.11092 -0.09610 -0.05147 66 30 H 1S 0.07131 0.12867 0.13008 0.07133 0.09362 6 7 8 9 10 O O O O O Eigenvalues -- -0.87628 -0.80508 -0.78474 -0.74718 -0.72660 1 1 C 1S 0.31429 -0.01492 0.23244 0.30804 0.11074 2 1PX 0.04645 0.07782 0.03456 0.07058 0.02398 3 1PY 0.03728 -0.13001 -0.08145 -0.00249 0.19477 4 1PZ 0.01328 0.08420 -0.05207 -0.06100 -0.10108 5 2 C 1S -0.27740 -0.06699 0.25960 -0.23170 -0.11768 6 1PX 0.05335 -0.16051 -0.03199 -0.00232 -0.08866 7 1PY -0.03347 -0.13300 -0.09081 -0.02452 -0.15618 8 1PZ -0.01253 0.04236 -0.08185 0.05786 -0.02556 9 3 C 1S -0.21317 -0.12965 -0.20715 -0.01388 -0.19420 10 1PX 0.13515 -0.09496 -0.13688 0.00293 0.13703 11 1PY 0.00076 0.17211 -0.13396 0.13123 0.06749 12 1PZ -0.01157 0.10750 -0.05857 0.09640 0.00086 13 4 C 1S 0.21552 -0.10458 -0.17963 -0.00807 0.25191 14 1PX 0.13884 0.15273 0.11377 -0.00781 0.11713 15 1PY -0.06505 0.13552 -0.15199 -0.18743 -0.05898 16 1PZ -0.02085 0.02886 -0.06307 -0.00902 -0.02775 17 5 H 1S -0.10832 -0.04255 0.18566 -0.12929 -0.01801 18 6 C 1S 0.15112 0.25310 -0.01862 -0.25384 -0.06940 19 1PX -0.07753 -0.01677 0.16037 0.08423 -0.18199 20 1PY -0.02988 0.08028 -0.02548 -0.12669 -0.11387 21 1PZ -0.08090 -0.04879 0.02631 0.06786 -0.06282 22 7 H 1S 0.07853 0.14220 0.02220 -0.14140 -0.07248 23 8 H 1S 0.04551 0.14789 -0.04489 -0.17346 -0.07219 24 9 C 1S -0.18356 0.27479 -0.02046 0.22014 0.04691 25 1PX -0.08416 0.05615 -0.20978 0.12051 -0.08516 26 1PY 0.02192 0.08657 0.04037 0.06015 0.12497 27 1PZ 0.06245 0.00186 0.04603 0.00717 0.05571 28 10 H 1S -0.07117 0.15012 -0.04115 0.14125 0.04299 29 11 H 1S -0.08718 0.16280 0.00084 0.12308 0.06870 30 12 C 1S -0.23872 -0.17331 0.19836 0.24850 -0.18197 31 1PX -0.04574 -0.05605 0.08304 0.12059 -0.12364 32 1PY 0.05331 0.08156 0.04550 -0.03937 -0.13602 33 1PZ -0.12072 -0.11675 -0.06268 0.01745 0.09168 34 13 H 1S -0.14209 -0.10412 0.10728 0.13747 -0.13777 35 14 H 1S -0.10198 -0.08494 0.13370 0.17011 -0.13031 36 15 C 1S -0.28883 -0.15251 -0.19569 -0.14203 0.25523 37 1PX -0.08249 -0.10336 0.05871 0.10929 0.00206 38 1PY -0.06597 -0.11716 0.05072 0.11598 0.04677 39 1PZ -0.05641 -0.04030 -0.09101 -0.10405 0.10393 40 16 H 1S -0.16273 -0.09033 -0.10996 -0.08906 0.13927 41 17 H 1S -0.13938 -0.07560 -0.13210 -0.11219 0.16570 42 18 C 1S 0.12152 0.27518 -0.00457 -0.11404 -0.25078 43 1PX -0.05358 -0.02370 -0.02506 -0.00736 0.06711 44 1PY -0.01559 -0.09257 -0.03126 0.03785 0.17837 45 1PZ -0.13477 -0.00853 -0.15782 -0.20543 0.02507 46 19 H 1S 0.04155 0.14498 -0.03273 -0.11043 -0.16275 47 20 H 1S 0.05266 0.16354 0.01271 -0.06459 -0.18770 48 21 H 1S 0.14821 0.00844 0.16281 0.19771 0.06091 49 22 C 1S -0.11717 0.27011 -0.00664 0.09682 0.20996 50 1PX -0.10199 0.00308 0.11529 -0.09318 -0.06010 51 1PY 0.01310 -0.09616 -0.00434 -0.05853 -0.13128 52 1PZ 0.11842 -0.05884 -0.18644 0.11649 -0.08818 53 23 H 1S -0.05088 0.14721 0.01550 0.04592 0.16793 54 24 H 1S -0.04831 0.16086 -0.02226 0.08401 0.13710 55 25 C 1S 0.27991 -0.18677 -0.27619 0.09973 -0.18135 56 1PX -0.06278 0.05933 0.00777 0.02438 -0.01901 57 1PY 0.06080 -0.11943 0.14534 -0.15671 -0.01316 58 1PZ 0.05902 -0.08317 -0.07142 0.02382 -0.10357 59 26 H 1S 0.12488 -0.08870 -0.16703 0.07805 -0.13717 60 27 C 1S 0.20079 -0.15637 0.28192 -0.23115 0.12387 61 1PX -0.09875 0.12163 -0.03490 0.12320 -0.03434 62 1PY -0.07311 0.09732 0.14133 -0.02031 0.14207 63 1PZ 0.06832 -0.06185 -0.04307 0.00326 -0.03661 64 28 H 1S 0.08575 -0.07376 0.17024 -0.15038 0.09972 65 29 H 1S 0.15887 -0.11138 -0.16487 0.06197 -0.08882 66 30 H 1S 0.11777 -0.09354 0.16268 -0.13951 0.09654 11 12 13 14 15 O O O O O Eigenvalues -- -0.65340 -0.61695 -0.59974 -0.58260 -0.56659 1 1 C 1S 0.17770 -0.12333 -0.04280 0.18568 0.03697 2 1PX 0.08082 -0.16876 -0.03738 -0.05008 -0.00435 3 1PY -0.07033 0.08040 0.14707 -0.15960 -0.03981 4 1PZ -0.18140 0.10233 0.21307 -0.01040 -0.16157 5 2 C 1S 0.23105 0.11662 0.01358 -0.08103 -0.09603 6 1PX 0.01582 0.09521 -0.08511 0.07539 0.04012 7 1PY -0.04641 -0.23343 0.00669 0.01869 0.00138 8 1PZ -0.11142 -0.19763 0.25416 0.06324 0.21792 9 3 C 1S -0.15231 -0.17351 -0.07524 0.04669 0.06101 10 1PX -0.21436 0.24319 -0.10671 0.02811 0.11060 11 1PY -0.05306 -0.04254 -0.12663 -0.02195 -0.07804 12 1PZ -0.00098 -0.03747 0.16262 0.03984 0.03756 13 4 C 1S -0.17133 0.09011 0.00577 -0.15355 0.04635 14 1PX 0.19658 -0.07910 0.17072 -0.16569 -0.12882 15 1PY -0.05278 -0.01028 -0.10622 -0.07566 0.01300 16 1PZ -0.09248 0.03996 0.14042 0.06324 -0.07531 17 5 H 1S 0.20055 0.23956 -0.16352 -0.06836 -0.17404 18 6 C 1S 0.12595 -0.05638 -0.01117 0.03638 0.00971 19 1PX 0.03516 -0.03199 -0.00346 0.03601 0.01839 20 1PY 0.08824 -0.02490 -0.18231 0.31582 0.15562 21 1PZ -0.09257 0.09054 0.11566 0.24897 -0.15409 22 7 H 1S 0.13235 -0.09129 -0.10189 -0.05776 0.12725 23 8 H 1S 0.07851 -0.00624 -0.08163 0.26390 0.04918 24 9 C 1S 0.12970 0.06767 -0.01071 -0.03297 -0.06364 25 1PX 0.01481 0.03190 -0.08626 0.02097 -0.05351 26 1PY 0.05175 0.27413 -0.17300 -0.02444 -0.13029 27 1PZ 0.08060 0.24075 0.15612 -0.00443 0.20463 28 10 H 1S 0.11743 0.21952 0.02771 -0.00899 0.04851 29 11 H 1S 0.06108 0.09959 -0.15712 -0.02746 -0.17985 30 12 C 1S -0.16306 0.07410 0.02190 -0.02333 -0.03681 31 1PX -0.10912 0.03139 -0.17580 -0.11402 0.21171 32 1PY -0.02494 0.06994 0.00192 0.31168 0.00470 33 1PZ 0.00942 0.03389 -0.05719 0.26342 0.04035 34 13 H 1S -0.11489 0.08853 -0.06699 0.20417 0.06882 35 14 H 1S -0.11841 0.01355 -0.05841 -0.25491 0.07340 36 15 C 1S 0.16504 -0.07401 -0.02297 0.01342 0.00546 37 1PX 0.00162 -0.06145 -0.19035 -0.16191 0.19803 38 1PY -0.00462 0.04886 0.12462 0.24112 -0.13379 39 1PZ 0.12425 -0.01279 -0.12014 0.19939 0.16754 40 16 H 1S 0.12368 -0.08336 -0.18511 -0.07275 0.20730 41 17 H 1S 0.12341 0.00366 0.05631 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-0.03417 0.02316 9 3 C 1S 0.27012 -0.18135 0.04527 0.03111 0.09868 10 1PX -0.07979 -0.26643 0.08199 0.17649 0.09713 11 1PY -0.18771 0.13895 0.09327 -0.03892 -0.01514 12 1PZ -0.08794 0.06863 -0.04480 0.01231 -0.00885 13 4 C 1S 0.14845 0.37635 -0.07488 -0.16602 0.01421 14 1PX 0.31434 -0.13724 0.04788 0.04897 0.18757 15 1PY 0.05350 -0.21022 -0.01257 0.06035 -0.04723 16 1PZ 0.10282 0.05823 0.00473 -0.03978 -0.06997 17 5 H 1S 0.07603 0.02859 0.05002 -0.11288 0.04377 18 6 C 1S -0.10166 -0.17248 0.01546 0.08013 -0.05581 19 1PX 0.19025 0.08038 -0.00492 -0.03252 -0.16126 20 1PY 0.26292 -0.10200 -0.02242 0.01631 0.22076 21 1PZ -0.16186 -0.04016 -0.02296 -0.01407 0.35581 22 7 H 1S -0.20841 0.06873 -0.02300 -0.05402 0.34153 23 8 H 1S -0.01135 0.24755 0.01517 -0.07340 -0.32470 24 9 C 1S -0.12805 0.04476 -0.08254 0.05158 -0.01328 25 1PX -0.01667 0.00621 -0.05246 -0.15792 -0.03446 26 1PY 0.03703 0.14959 -0.16731 0.03955 -0.00093 27 1PZ -0.03876 -0.00471 0.23440 -0.31774 -0.01898 28 10 H 1S 0.12947 -0.05906 -0.08399 0.28838 0.04257 29 11 H 1S 0.03866 -0.15325 0.29826 -0.24134 0.00128 30 12 C 1S 0.12118 -0.01698 -0.01410 0.01585 -0.09942 31 1PX -0.15105 -0.03434 -0.00588 0.01210 -0.01899 32 1PY -0.03332 -0.07630 0.04157 0.06456 -0.29245 33 1PZ -0.02325 -0.07368 0.04439 0.06342 -0.30707 34 13 H 1S 0.00405 0.10774 -0.03871 -0.08771 0.41358 35 14 H 1S -0.00770 -0.04472 0.05684 0.04546 -0.20914 36 15 C 1S -0.07458 -0.05979 0.00905 0.02876 -0.11722 37 1PX 0.11867 -0.09002 -0.04316 0.05224 0.00083 38 1PY -0.11842 0.10927 0.02435 -0.05859 0.08904 39 1PZ 0.13620 0.04211 -0.00824 -0.01457 -0.01993 40 16 H 1S -0.14887 0.13476 0.03667 -0.07339 0.12112 41 17 H 1S 0.10711 -0.09449 -0.04002 0.04746 0.04917 42 18 C 1S 0.10110 0.07354 -0.02249 -0.01357 -0.01380 43 1PX 0.22471 0.06922 0.04120 -0.05116 0.00093 44 1PY 0.02958 0.07353 -0.01984 -0.02004 0.10677 45 1PZ -0.16517 -0.07569 -0.01621 0.02305 0.05775 46 19 H 1S 0.20846 0.04915 0.05230 -0.04132 -0.00027 47 20 H 1S -0.18627 -0.04523 -0.02194 0.02496 0.09189 48 21 H 1S -0.09222 0.06426 -0.05230 -0.02140 -0.06458 49 22 C 1S 0.09512 -0.10213 -0.13266 -0.00390 0.04294 50 1PX -0.03317 -0.10039 -0.19413 -0.19432 -0.04586 51 1PY 0.11256 0.13937 0.09603 0.01329 -0.02038 52 1PZ -0.05402 -0.14749 -0.01653 -0.13174 -0.01875 53 23 H 1S -0.11873 -0.07903 -0.05215 -0.20796 -0.07135 54 24 H 1S 0.04718 0.25624 0.21312 0.11135 -0.02617 55 25 C 1S -0.05477 -0.01957 -0.13244 0.04820 -0.01314 56 1PX -0.04004 0.13785 0.36070 0.34348 0.05659 57 1PY -0.00861 -0.04523 0.10133 -0.00112 0.01095 58 1PZ 0.05824 -0.00402 0.03076 0.07914 0.01860 59 26 H 1S 0.01287 -0.07837 -0.14449 -0.29816 -0.03522 60 27 C 1S 0.02841 -0.01930 -0.14975 -0.00705 0.00823 61 1PX 0.07115 0.04309 -0.05479 -0.07129 -0.02318 62 1PY -0.03554 -0.01643 -0.13495 0.06317 -0.00481 63 1PZ -0.00599 0.14992 -0.29419 0.27412 -0.01081 64 28 H 1S 0.01667 0.15981 -0.14809 0.17971 -0.02384 65 29 H 1S -0.00883 0.12152 0.40376 0.24230 0.05445 66 30 H 1S 0.02042 -0.07192 0.34942 -0.24146 -0.00450 56 57 58 59 60 V V V V V Eigenvalues -- 0.23130 0.23693 0.23783 0.24096 0.24137 1 1 C 1S 0.25596 0.02062 -0.01607 -0.01634 -0.01516 2 1PX 0.01858 -0.01576 -0.00741 0.02256 -0.00223 3 1PY 0.07253 -0.00691 0.03597 -0.02367 -0.03961 4 1PZ -0.01390 0.05002 -0.00460 0.00387 0.03085 5 2 C 1S 0.00026 -0.11208 -0.06640 -0.11549 0.12669 6 1PX -0.03007 -0.06632 0.10819 -0.07132 0.00818 7 1PY -0.02339 0.11292 0.13548 0.06479 -0.15758 8 1PZ -0.05443 0.23617 0.04844 0.19158 -0.23039 9 3 C 1S 0.00512 -0.02325 -0.08792 -0.06846 0.05566 10 1PX 0.01118 0.04214 -0.02801 0.02719 -0.07474 11 1PY -0.06358 0.05843 0.03309 -0.04626 -0.03911 12 1PZ 0.00406 0.00086 0.00912 -0.06277 0.01887 13 4 C 1S -0.10554 -0.01480 0.02161 -0.01533 0.04775 14 1PX -0.05732 0.03347 -0.05182 -0.08517 0.00851 15 1PY 0.17550 0.02822 0.02793 -0.08904 -0.00267 16 1PZ 0.00419 -0.01371 0.02278 0.00784 -0.01029 17 5 H 1S -0.04822 0.31889 0.12307 0.26532 -0.32284 18 6 C 1S 0.04081 -0.17195 -0.07506 0.34943 -0.00912 19 1PX 0.08287 -0.00747 0.00992 0.00336 0.03598 20 1PY -0.07802 -0.10886 -0.07273 0.15867 0.00590 21 1PZ -0.00642 0.02850 -0.01229 -0.06631 0.00430 22 7 H 1S -0.05593 0.15020 0.04735 -0.29102 -0.01100 23 8 H 1S 0.05088 0.16254 0.10704 -0.29624 0.00745 24 9 C 1S -0.03900 -0.30577 0.02910 0.22279 -0.01231 25 1PX -0.01510 -0.08151 0.05950 0.04991 0.09111 26 1PY -0.02808 -0.18088 -0.00303 0.08606 0.06244 27 1PZ -0.08247 -0.13380 0.03342 -0.02635 0.03675 28 10 H 1S 0.10108 0.34319 -0.06640 -0.14457 -0.05761 29 11 H 1S 0.00319 0.24499 0.00669 -0.19891 -0.00180 30 12 C 1S -0.11362 -0.00353 0.02415 -0.07310 -0.09809 31 1PX 0.01207 -0.04029 0.01643 0.01239 -0.07679 32 1PY -0.08202 0.06087 0.01754 -0.06006 0.00635 33 1PZ 0.02082 0.03887 0.00199 -0.00389 0.01506 34 13 H 1S 0.10354 -0.04403 -0.03468 0.08776 0.07491 35 14 H 1S 0.04423 0.06185 -0.01933 0.02672 0.11543 36 15 C 1S -0.08199 -0.07353 -0.02295 0.16288 0.02391 37 1PX -0.35475 0.05257 -0.01785 -0.05005 0.03302 38 1PY 0.25344 -0.05470 0.03237 0.01835 -0.03160 39 1PZ -0.07419 -0.07545 -0.01064 0.10417 -0.00335 40 16 H 1S 0.41643 0.02226 0.04757 -0.11288 -0.05095 41 17 H 1S -0.23548 0.12779 -0.00010 -0.19196 0.01154 42 18 C 1S -0.08817 -0.10648 0.11177 -0.07422 -0.12664 43 1PX 0.33107 -0.02630 0.02655 0.00524 -0.00183 44 1PY -0.17990 0.07368 -0.08875 0.01808 0.08491 45 1PZ -0.03468 0.03260 -0.00176 -0.04252 -0.01263 46 19 H 1S 0.31829 0.02899 -0.05172 0.06755 0.09165 47 20 H 1S -0.24245 0.13433 -0.14815 0.05702 0.13752 48 21 H 1S -0.19570 0.01270 0.02546 -0.00793 0.02190 49 22 C 1S -0.02424 -0.11339 0.48071 -0.04896 -0.10389 50 1PX 0.03662 0.03190 -0.13244 -0.00409 0.01801 51 1PY -0.00778 0.00831 -0.20274 0.00175 0.12183 52 1PZ 0.03288 0.02111 -0.09332 0.03284 0.08315 53 23 H 1S 0.05571 0.09199 -0.44316 0.03305 0.13323 54 24 H 1S -0.01789 0.05357 -0.38166 0.01160 0.11159 55 25 C 1S 0.00146 -0.20184 -0.18326 -0.26655 -0.20107 56 1PX -0.02398 -0.05083 0.07858 0.01342 0.07269 57 1PY -0.00534 -0.00188 0.07001 0.02967 -0.05676 58 1PZ -0.01968 -0.22019 0.01312 -0.20039 -0.04153 59 26 H 1S 0.01782 0.29178 0.09103 0.29444 0.11225 60 27 C 1S 0.02104 0.07758 0.18274 -0.02337 0.43178 61 1PX 0.00845 0.04224 -0.11259 -0.01457 -0.20648 62 1PY 0.03126 0.05745 0.02704 -0.06484 0.07702 63 1PZ 0.06268 0.17075 -0.06523 0.10576 -0.05637 64 28 H 1S 0.03153 0.07021 -0.21223 0.08492 -0.42025 65 29 H 1S -0.01707 0.13102 0.19971 0.21545 0.17770 66 30 H 1S -0.06812 -0.18120 -0.12033 -0.02779 -0.32140 61 62 63 64 65 V V V V V Eigenvalues -- 0.24220 0.24390 0.24499 0.24550 0.25028 1 1 C 1S -0.00090 0.04881 -0.16383 -0.11145 0.08028 2 1PX -0.03294 0.02343 -0.11439 -0.06636 -0.07032 3 1PY 0.01113 -0.07267 0.07567 0.09813 0.13889 4 1PZ 0.06720 0.02617 0.11732 0.00379 -0.00251 5 2 C 1S -0.01601 0.08958 -0.04440 0.16493 -0.14386 6 1PX 0.02423 0.03278 -0.03511 0.04700 -0.13801 7 1PY 0.03314 -0.07786 0.02543 -0.09487 -0.07343 8 1PZ -0.00403 -0.18551 0.09383 -0.21233 0.08711 9 3 C 1S -0.01221 0.04333 -0.01638 0.06465 0.10052 10 1PX 0.00015 -0.00085 0.01664 -0.00677 0.14982 11 1PY 0.00397 -0.02355 0.00241 0.06131 -0.22502 12 1PZ 0.01129 0.01801 -0.02391 0.07347 -0.13994 13 4 C 1S 0.00498 0.01604 -0.02501 -0.01833 -0.12734 14 1PX 0.00386 0.03633 -0.02354 0.02929 0.17911 15 1PY 0.05207 0.00959 -0.05833 -0.00768 0.19983 16 1PZ -0.01228 -0.01857 -0.01650 -0.01598 0.01512 17 5 H 1S 0.01635 -0.23225 0.11245 -0.31488 0.15848 18 6 C 1S -0.03823 -0.05014 0.21504 -0.00752 -0.32293 19 1PX 0.10931 0.02346 0.04471 -0.01441 0.00766 20 1PY -0.08583 -0.01483 0.07646 0.00575 -0.13435 21 1PZ 0.00852 -0.01838 -0.05621 0.03848 0.06190 22 7 H 1S -0.01714 0.01280 -0.20219 0.03199 0.24707 23 8 H 1S 0.09734 0.05927 -0.15409 -0.02163 0.26725 24 9 C 1S 0.01138 0.14256 0.02879 -0.14290 0.35780 25 1PX -0.01905 -0.03799 0.03731 -0.10514 0.08136 26 1PY -0.00315 0.11285 -0.00449 0.00031 0.10183 27 1PZ 0.00546 0.01893 0.01752 -0.04133 0.01741 28 10 H 1S -0.00762 -0.12072 -0.04204 0.14775 -0.27432 29 11 H 1S -0.00639 -0.15750 -0.00025 0.05795 -0.26175 30 12 C 1S -0.49485 0.09489 -0.09661 -0.09526 -0.01822 31 1PX -0.32958 -0.00199 -0.08571 -0.02980 -0.04393 32 1PY 0.03512 0.01579 -0.05264 -0.01631 0.05345 33 1PZ 0.03725 0.09695 0.10934 -0.06790 -0.04498 34 13 H 1S 0.37287 -0.12048 0.05490 0.10982 0.01156 35 14 H 1S 0.53249 -0.01630 0.13551 0.04199 0.02830 36 15 C 1S 0.09238 -0.28447 -0.39693 0.09310 0.00935 37 1PX 0.13142 0.01388 0.04004 0.02465 0.04500 38 1PY -0.00800 -0.09217 0.00688 0.08804 0.02197 39 1PZ -0.02094 -0.19042 -0.24570 0.07483 -0.00248 40 16 H 1S -0.13991 0.20264 0.32345 -0.05830 -0.01602 41 17 H 1S 0.01171 0.31637 0.39832 -0.11323 0.01626 42 18 C 1S -0.12120 -0.21972 0.20684 0.34011 0.13714 43 1PX 0.00548 0.02514 0.02196 -0.05085 -0.01616 44 1PY 0.05796 0.16431 -0.07624 -0.18981 -0.09885 45 1PZ 0.00063 0.02704 0.06137 0.01710 0.03853 46 19 H 1S 0.09729 0.16000 -0.16547 -0.28423 -0.12995 47 20 H 1S 0.11221 0.23231 -0.19808 -0.31192 -0.13394 48 21 H 1S 0.05377 -0.05452 0.27958 0.16055 0.01334 49 22 C 1S 0.10849 0.12461 -0.09020 0.01343 -0.14226 50 1PX -0.01473 -0.01192 0.00761 0.01377 0.01919 51 1PY -0.06187 -0.03699 0.03361 0.02592 0.06601 52 1PZ -0.03049 0.08792 -0.02231 0.11580 0.02570 53 23 H 1S -0.09469 -0.04697 0.05103 0.05519 0.10527 54 24 H 1S -0.09650 -0.13035 0.08626 -0.02084 0.11536 55 25 C 1S 0.07942 -0.21456 0.05128 -0.24506 -0.06132 56 1PX -0.01329 -0.01398 0.01550 -0.04609 0.03173 57 1PY 0.02524 0.10820 -0.04395 0.08484 -0.01972 58 1PZ 0.05471 -0.10097 0.01508 -0.14561 -0.05923 59 26 H 1S -0.07683 0.21114 -0.05188 0.27697 0.06129 60 27 C 1S -0.11413 -0.21937 0.07957 -0.12750 -0.00359 61 1PX 0.05064 0.09286 -0.04947 0.11197 -0.08342 62 1PY -0.01979 -0.13136 0.03207 -0.08078 -0.04198 63 1PZ -0.01300 0.04669 -0.01477 0.06906 0.02813 64 28 H 1S 0.09233 0.22566 -0.08529 0.17662 -0.00992 65 29 H 1S -0.06302 0.15677 -0.03110 0.15396 0.06110 66 30 H 1S 0.10085 0.18239 -0.06334 0.09052 -0.01302 66 V Eigenvalues -- 0.25292 1 1 C 1S -0.28667 2 1PX -0.26040 3 1PY 0.15113 4 1PZ 0.37103 5 2 C 1S -0.00973 6 1PX -0.02112 7 1PY -0.00188 8 1PZ -0.01699 9 3 C 1S 0.06486 10 1PX 0.08767 11 1PY 0.00177 12 1PZ -0.00522 13 4 C 1S -0.06881 14 1PX 0.11670 15 1PY -0.02092 16 1PZ -0.06779 17 5 H 1S -0.00737 18 6 C 1S -0.05349 19 1PX -0.04821 20 1PY 0.00247 21 1PZ 0.04404 22 7 H 1S 0.07749 23 8 H 1S 0.00805 24 9 C 1S 0.00656 25 1PX -0.02397 26 1PY 0.00055 27 1PZ -0.00249 28 10 H 1S 0.00686 29 11 H 1S -0.00700 30 12 C 1S 0.08938 31 1PX 0.06334 32 1PY -0.00260 33 1PZ -0.02292 34 13 H 1S -0.05564 35 14 H 1S -0.10405 36 15 C 1S 0.09329 37 1PX -0.09725 38 1PY -0.01289 39 1PZ 0.05909 40 16 H 1S -0.03004 41 17 H 1S -0.13432 42 18 C 1S -0.20741 43 1PX 0.19424 44 1PY -0.00531 45 1PZ -0.15114 46 19 H 1S 0.31947 47 20 H 1S 0.01993 48 21 H 1S 0.59953 49 22 C 1S 0.02585 50 1PX -0.00644 51 1PY -0.02197 52 1PZ 0.00100 53 23 H 1S -0.01976 54 24 H 1S -0.03777 55 25 C 1S 0.02119 56 1PX 0.00835 57 1PY 0.00755 58 1PZ 0.01879 59 26 H 1S -0.03316 60 27 C 1S -0.02720 61 1PX 0.00113 62 1PY -0.00780 63 1PZ -0.00580 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0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 H 0.859202 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863292 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271246 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857592 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858061 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.242150 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.879015 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870764 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.249710 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.879686 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.869260 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.242647 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859432 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873457 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.875779 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.279199 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861392 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858603 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.242011 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.866887 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.242915 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867111 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.878313 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877306 Mulliken charges: 1 1 C -0.176263 2 C -0.119509 3 C -0.005153 4 C -0.062241 5 H 0.142594 6 C -0.254398 7 H 0.140798 8 H 0.136708 9 C -0.271246 10 H 0.142408 11 H 0.141939 12 C -0.242150 13 H 0.120985 14 H 0.129236 15 C -0.249710 16 H 0.120314 17 H 0.130740 18 C -0.242647 19 H 0.140568 20 H 0.126543 21 H 0.124221 22 C -0.279199 23 H 0.138608 24 H 0.141397 25 C -0.242011 26 H 0.133113 27 C -0.242915 28 H 0.132889 29 H 0.121687 30 H 0.122694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052042 2 C 0.023085 3 C -0.005153 4 C -0.062241 6 C 0.023108 9 C 0.013102 12 C 0.008070 15 C 0.001344 18 C 0.024464 22 C 0.000805 25 C 0.012789 27 C 0.012667 APT charges: 1 1 C -0.176263 2 C -0.119509 3 C -0.005153 4 C -0.062241 5 H 0.142594 6 C -0.254398 7 H 0.140798 8 H 0.136708 9 C -0.271246 10 H 0.142408 11 H 0.141939 12 C -0.242150 13 H 0.120985 14 H 0.129236 15 C -0.249710 16 H 0.120314 17 H 0.130740 18 C -0.242647 19 H 0.140568 20 H 0.126543 21 H 0.124221 22 C -0.279199 23 H 0.138608 24 H 0.141397 25 C -0.242011 26 H 0.133113 27 C -0.242915 28 H 0.132889 29 H 0.121687 30 H 0.122694 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052042 2 C 0.023085 3 C -0.005153 4 C -0.062241 6 C 0.023108 9 C 0.013102 12 C 0.008070 15 C 0.001344 18 C 0.024464 22 C 0.000805 25 C 0.012789 27 C 0.012667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2418 Y= 0.0066 Z= 0.9580 Tot= 0.9881 N-N= 4.158479780049D+02 E-N=-7.480855829482D+02 KE=-4.349369178102D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086256 -1.157664 2 O -1.058469 -1.126722 3 O -0.968302 -1.028319 4 O -0.959015 -1.026897 5 O -0.936456 -1.005388 6 O -0.876279 -0.940175 7 O -0.805083 -0.859585 8 O -0.784735 -0.839597 9 O -0.747180 -0.811754 10 O -0.726595 -0.784177 11 O -0.653405 -0.722282 12 O -0.616946 -0.663809 13 O -0.599737 -0.639342 14 O -0.582597 -0.631228 15 O -0.566592 -0.616205 16 O -0.551155 -0.580572 17 O -0.527174 -0.573294 18 O -0.524373 -0.568460 19 O -0.503425 -0.542466 20 O -0.489273 -0.517414 21 O -0.482200 -0.523320 22 O -0.466541 -0.495670 23 O -0.462704 -0.508974 24 O -0.458728 -0.507194 25 O -0.444474 -0.508894 26 O -0.432962 -0.481658 27 O -0.429160 -0.467552 28 O -0.418624 -0.464843 29 O -0.417975 -0.472783 30 O -0.402905 -0.447225 31 O -0.392431 -0.456221 32 O -0.319396 -0.407301 33 O -0.273128 -0.369862 34 V 0.008631 -0.331718 35 V 0.057068 -0.305363 36 V 0.149623 -0.219046 37 V 0.152870 -0.219782 38 V 0.155206 -0.222409 39 V 0.158401 -0.214544 40 V 0.161389 -0.229740 41 V 0.166945 -0.229770 42 V 0.175828 -0.226630 43 V 0.178084 -0.216592 44 V 0.182683 -0.249987 45 V 0.189278 -0.223034 46 V 0.202432 -0.248574 47 V 0.208711 -0.254595 48 V 0.210659 -0.266731 49 V 0.212412 -0.259613 50 V 0.213385 -0.253708 51 V 0.214539 -0.235388 52 V 0.220883 -0.249728 53 V 0.224296 -0.250919 54 V 0.224969 -0.251009 55 V 0.230023 -0.244094 56 V 0.231298 -0.253976 57 V 0.236927 -0.268383 58 V 0.237833 -0.272659 59 V 0.240963 -0.271557 60 V 0.241365 -0.266889 61 V 0.242201 -0.268236 62 V 0.243898 -0.266223 63 V 0.244990 -0.273925 64 V 0.245499 -0.265638 65 V 0.250283 -0.244243 66 V 0.252920 -0.254546 Total kinetic energy from orbitals=-4.349369178102D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.505 -1.075 69.131 -1.470 3.983 47.962 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 6 -0.015255190 0.006682552 -0.000498240 2 6 0.025775149 0.023947386 0.009958495 3 6 0.042755628 -0.029134774 -0.018256308 4 6 -0.053290936 -0.001469872 0.008809573 5 1 -0.000004568 -0.000018529 -0.000008297 6 6 -0.000010054 0.000010781 0.000026582 7 1 0.000012752 0.000004721 -0.000005626 8 1 0.000007518 0.000001702 -0.000003596 9 6 -0.000013444 -0.000003412 -0.000017855 10 1 0.000008832 0.000008933 0.000007881 11 1 0.000007930 0.000000323 0.000005312 12 6 0.000008232 0.000001610 0.000014550 13 1 -0.000004946 -0.000003795 -0.000010514 14 1 0.000002113 0.000000629 -0.000008011 15 6 0.000011759 0.000003807 0.000003409 16 1 -0.000006329 0.000002823 -0.000000108 17 1 -0.000007437 0.000005421 0.000008504 18 6 0.000049717 -0.000025748 -0.000032145 19 1 -0.000028731 -0.000002414 0.000017200 20 1 -0.000013182 0.000013079 -0.000000011 21 1 0.000007221 0.000000893 -0.000005852 22 6 0.000004672 -0.000008687 -0.000000631 23 1 0.000000820 -0.000002235 0.000000000 24 1 -0.000008834 -0.000003412 -0.000000413 25 6 -0.000000158 -0.000008778 0.000004843 26 1 0.000000923 -0.000003049 -0.000005242 27 6 0.000006526 -0.000002612 -0.000017193 28 1 -0.000002624 0.000000605 -0.000000859 29 1 -0.000007418 -0.000002408 0.000001820 30 1 -0.000005942 0.000004457 0.000012731 ------------------------------------------------------------------- Cartesian Forces: Max 0.053290936 RMS 0.009155756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069142710 RMS 0.006466136 Search for a saddle point. Step number 1 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.32942 0.00116 0.00119 0.00208 0.00293 Eigenvalues --- 0.00687 0.00822 0.01228 0.01387 0.01938 Eigenvalues --- 0.02066 0.02598 0.02875 0.03039 0.03043 Eigenvalues --- 0.03066 0.03106 0.03196 0.03333 0.03372 Eigenvalues --- 0.03416 0.03473 0.03908 0.04071 0.04370 Eigenvalues --- 0.04562 0.04695 0.05697 0.05974 0.06440 Eigenvalues --- 0.06566 0.06665 0.06824 0.06868 0.07072 Eigenvalues --- 0.07117 0.07361 0.07467 0.07599 0.07834 Eigenvalues --- 0.08335 0.09211 0.09514 0.09615 0.09835 Eigenvalues --- 0.10192 0.11653 0.13191 0.14553 0.15521 Eigenvalues --- 0.15874 0.16639 0.17554 0.24069 0.24409 Eigenvalues --- 0.24511 0.24745 0.25266 0.25374 0.25382 Eigenvalues --- 0.25399 0.25442 0.25448 0.25472 0.25543 Eigenvalues --- 0.26107 0.26270 0.26879 0.27044 0.27399 Eigenvalues --- 0.27570 0.30168 0.30995 0.32197 0.33012 Eigenvalues --- 0.34038 0.35745 0.36065 0.38628 0.40674 Eigenvalues --- 0.42303 0.43463 0.49732 0.56163 Eigenvectors required to have negative eigenvalues: A10 A7 A12 R7 A9 1 0.44663 0.41354 -0.33134 0.31819 -0.30515 R4 D1 R1 D11 A11 1 -0.22332 0.20497 -0.15844 0.13015 -0.12568 RFO step: Lambda0=5.866171060D-03 Lambda=-1.30584911D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04546962 RMS(Int)= 0.00084488 Iteration 2 RMS(Cart)= 0.00190205 RMS(Int)= 0.00016665 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00016665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73531 -0.01009 0.00000 -0.03004 -0.03003 2.70527 R2 2.82845 -0.00091 0.00000 -0.00199 -0.00190 2.82654 R3 2.03745 0.00001 0.00000 0.00298 0.00298 2.04043 R4 2.73538 -0.03300 0.00000 -0.09386 -0.09386 2.64152 R5 2.04229 0.00001 0.00000 0.00799 0.00799 2.05028 R6 2.81983 0.00078 0.00000 0.00774 0.00777 2.82760 R7 2.72120 -0.06914 0.00000 -0.09531 -0.09531 2.62590 R8 2.80364 -0.00011 0.00000 0.02086 0.02077 2.82441 R9 2.79090 -0.00095 0.00000 0.01194 0.01187 2.80278 R10 2.08902 0.00001 0.00000 -0.00190 -0.00190 2.08711 R11 2.08827 0.00000 0.00000 -0.00054 -0.00054 2.08774 R12 2.94954 0.00037 0.00000 0.00293 0.00284 2.95238 R13 2.09737 0.00001 0.00000 -0.00200 -0.00200 2.09537 R14 2.09556 0.00000 0.00000 -0.00023 -0.00023 2.09533 R15 2.91046 -0.00107 0.00000 -0.00281 -0.00289 2.90757 R16 2.08530 -0.00001 0.00000 -0.00054 -0.00054 2.08476 R17 2.08981 0.00001 0.00000 -0.00002 -0.00002 2.08980 R18 2.92658 0.00137 0.00000 0.00334 0.00333 2.92990 R19 2.08507 -0.00001 0.00000 -0.00063 -0.00063 2.08445 R20 2.09040 0.00001 0.00000 -0.00066 -0.00066 2.08974 R21 2.95377 0.00053 0.00000 0.00491 0.00499 2.95876 R22 2.08791 0.00003 0.00000 -0.00163 -0.00163 2.08628 R23 2.08674 -0.00002 0.00000 -0.00057 -0.00057 2.08616 R24 2.09794 0.00000 0.00000 -0.00133 -0.00133 2.09661 R25 2.09825 0.00000 0.00000 0.00022 0.00022 2.09847 R26 2.91019 -0.00026 0.00000 -0.00205 -0.00203 2.90817 R27 2.09233 0.00000 0.00000 0.00046 0.00046 2.09279 R28 2.90412 -0.00015 0.00000 -0.00283 -0.00270 2.90143 R29 2.08748 0.00001 0.00000 -0.00062 -0.00062 2.08686 R30 2.09182 0.00000 0.00000 0.00066 0.00066 2.09248 R31 2.08729 0.00001 0.00000 -0.00029 -0.00029 2.08700 A1 1.94114 -0.00097 0.00000 0.01007 0.00968 1.95082 A2 2.11497 0.00009 0.00000 0.00238 0.00255 2.11752 A3 2.05850 -0.00006 0.00000 -0.00668 -0.00651 2.05199 A4 2.12769 0.00009 0.00000 0.01522 0.01486 2.14255 A5 2.08056 -0.00023 0.00000 0.02273 0.02251 2.10306 A6 2.04462 0.00006 0.00000 -0.02582 -0.02651 2.01812 A7 1.85299 -0.02274 0.00000 0.04394 0.04388 1.89687 A8 2.16220 0.00969 0.00000 -0.00583 -0.00589 2.15631 A9 2.25709 0.01299 0.00000 -0.03393 -0.03419 2.22290 A10 1.84753 -0.01999 0.00000 0.03366 0.03363 1.88116 A11 2.03979 0.00787 0.00000 -0.02492 -0.02499 2.01480 A12 2.33106 0.01278 0.00000 -0.00668 -0.00660 2.32446 A13 1.96758 0.00014 0.00000 0.00664 0.00677 1.97435 A14 1.94099 0.00209 0.00000 -0.00316 -0.00317 1.93781 A15 1.84152 -0.00370 0.00000 -0.00604 -0.00628 1.83524 A16 1.85900 -0.00055 0.00000 0.00107 0.00104 1.86003 A17 1.92047 0.00180 0.00000 0.00306 0.00298 1.92346 A18 1.93576 0.00030 0.00000 -0.00152 -0.00133 1.93442 A19 1.91450 0.00189 0.00000 -0.00029 -0.00031 1.91419 A20 1.92043 0.00069 0.00000 -0.01001 -0.00998 1.91045 A21 1.93752 -0.00412 0.00000 0.00907 0.00895 1.94647 A22 1.84663 -0.00056 0.00000 0.00201 0.00200 1.84863 A23 1.92026 0.00072 0.00000 0.00407 0.00388 1.92414 A24 1.92243 0.00160 0.00000 -0.00526 -0.00502 1.91741 A25 1.90727 0.00090 0.00000 -0.00024 -0.00021 1.90706 A26 1.89369 -0.00001 0.00000 -0.00098 -0.00106 1.89263 A27 1.99491 -0.00150 0.00000 0.00214 0.00220 1.99711 A28 1.86215 -0.00022 0.00000 0.00041 0.00042 1.86257 A29 1.90347 -0.00042 0.00000 0.00064 0.00067 1.90414 A30 1.89777 0.00133 0.00000 -0.00209 -0.00215 1.89562 A31 1.90132 -0.00034 0.00000 -0.00006 -0.00013 1.90119 A32 1.89247 -0.00095 0.00000 0.00125 0.00138 1.89385 A33 2.00947 0.00215 0.00000 -0.00228 -0.00238 2.00709 A34 1.86368 0.00032 0.00000 0.00133 0.00131 1.86499 A35 1.90470 -0.00025 0.00000 0.00006 0.00015 1.90485 A36 1.88680 -0.00104 0.00000 -0.00003 -0.00006 1.88673 A37 1.86861 -0.00123 0.00000 -0.02007 -0.02007 1.84854 A38 1.97421 0.00074 0.00000 0.01108 0.01098 1.98519 A39 1.93125 -0.00001 0.00000 0.00260 0.00262 1.93388 A40 1.90595 -0.00029 0.00000 0.00538 0.00545 1.91139 A41 1.92890 0.00101 0.00000 0.00064 0.00058 1.92948 A42 1.85556 -0.00017 0.00000 0.00080 0.00076 1.85632 A43 1.91592 0.00056 0.00000 0.00173 0.00163 1.91755 A44 1.90871 0.00032 0.00000 -0.00511 -0.00518 1.90354 A45 1.96318 -0.00139 0.00000 -0.00049 -0.00026 1.96292 A46 1.84286 -0.00019 0.00000 0.00078 0.00082 1.84369 A47 1.91432 0.00057 0.00000 0.00618 0.00595 1.92027 A48 1.91498 0.00022 0.00000 -0.00306 -0.00298 1.91200 A49 1.91139 -0.00071 0.00000 -0.00158 -0.00150 1.90989 A50 1.94507 -0.00053 0.00000 -0.00701 -0.00706 1.93801 A51 1.91726 0.00102 0.00000 0.00510 0.00505 1.92230 A52 1.90923 0.00032 0.00000 0.00017 0.00013 1.90937 A53 1.85692 -0.00008 0.00000 -0.00039 -0.00040 1.85652 A54 1.92186 0.00000 0.00000 0.00401 0.00405 1.92591 A55 1.94099 -0.00327 0.00000 -0.00376 -0.00403 1.93697 A56 1.91290 0.00009 0.00000 -0.00181 -0.00167 1.91123 A57 1.91812 0.00188 0.00000 0.00384 0.00385 1.92196 A58 1.91141 0.00159 0.00000 -0.00027 -0.00020 1.91121 A59 1.92255 0.00037 0.00000 0.00274 0.00282 1.92538 A60 1.85595 -0.00051 0.00000 -0.00061 -0.00065 1.85530 D1 -1.49518 -0.00366 0.00000 0.04163 0.04180 -1.45338 D2 1.31936 0.00038 0.00000 0.04608 0.04613 1.36549 D3 2.25143 -0.00211 0.00000 0.03456 0.03465 2.28608 D4 -1.21722 0.00192 0.00000 0.03901 0.03898 -1.17824 D5 -0.69485 0.00174 0.00000 -0.03080 -0.03078 -0.72564 D6 1.40544 0.00100 0.00000 -0.03094 -0.03101 1.37442 D7 -2.79795 0.00128 0.00000 -0.02067 -0.02071 -2.81866 D8 1.86337 0.00033 0.00000 -0.02077 -0.02073 1.84264 D9 -2.31953 -0.00041 0.00000 -0.02090 -0.02096 -2.34049 D10 -0.23973 -0.00013 0.00000 -0.01063 -0.01065 -0.25038 D11 -0.87650 0.00017 0.00000 0.10114 0.10221 -0.77430 D12 2.41034 -0.00018 0.00000 0.07614 0.07642 2.48676 D13 2.53466 0.00050 0.00000 0.05216 0.05260 2.58726 D14 -0.46168 0.00015 0.00000 0.02716 0.02681 -0.43486 D15 2.15831 -0.00035 0.00000 -0.00340 -0.00359 2.15472 D16 -2.11068 -0.00008 0.00000 -0.00438 -0.00462 -2.11530 D17 0.02167 -0.00051 0.00000 -0.01223 -0.01224 0.00944 D18 -0.72639 -0.00004 0.00000 -0.05593 -0.05553 -0.78192 D19 1.28780 0.00023 0.00000 -0.05691 -0.05656 1.23125 D20 -2.86303 -0.00020 0.00000 -0.06476 -0.06417 -2.92721 D21 -0.37349 0.00302 0.00000 -0.00758 -0.00761 -0.38110 D22 -3.10852 0.00142 0.00000 -0.01053 -0.01053 -3.11906 D23 2.61215 0.00275 0.00000 0.02304 0.02305 2.63519 D24 -0.12289 0.00114 0.00000 0.02010 0.02012 -0.10276 D25 2.20715 -0.00134 0.00000 -0.00934 -0.00948 2.19767 D26 -2.05143 -0.00053 0.00000 -0.01284 -0.01295 -2.06438 D27 0.08124 -0.00081 0.00000 -0.02024 -0.02014 0.06110 D28 -0.75376 0.00137 0.00000 -0.04796 -0.04763 -0.80140 D29 1.27084 0.00219 0.00000 -0.05147 -0.05110 1.21974 D30 -2.87968 0.00191 0.00000 -0.05887 -0.05829 -2.93796 D31 1.46815 0.00035 0.00000 -0.02008 -0.01995 1.44819 D32 -2.72851 0.00120 0.00000 -0.01640 -0.01622 -2.74473 D33 -0.62830 0.00045 0.00000 -0.02366 -0.02334 -0.65165 D34 -2.11401 -0.00245 0.00000 -0.00640 -0.00640 -2.12041 D35 -0.02749 -0.00160 0.00000 -0.00271 -0.00267 -0.03016 D36 2.07272 -0.00235 0.00000 -0.00998 -0.00979 2.06293 D37 -2.57595 -0.00083 0.00000 0.01157 0.01156 -2.56439 D38 1.68314 -0.00105 0.00000 0.01175 0.01175 1.69489 D39 -0.43765 -0.00175 0.00000 0.01373 0.01383 -0.42383 D40 1.58008 0.00023 0.00000 0.00555 0.00558 1.58565 D41 -0.44402 0.00001 0.00000 0.00573 0.00577 -0.43825 D42 -2.56481 -0.00069 0.00000 0.00771 0.00784 -2.55697 D43 -0.47232 -0.00040 0.00000 0.00327 0.00326 -0.46906 D44 -2.49641 -0.00062 0.00000 0.00345 0.00345 -2.49296 D45 1.66598 -0.00132 0.00000 0.00542 0.00552 1.67151 D46 0.68156 0.00091 0.00000 0.00322 0.00319 0.68475 D47 -1.43443 0.00098 0.00000 0.00723 0.00716 -1.42727 D48 2.81514 0.00047 0.00000 0.00679 0.00669 2.82183 D49 -1.44098 0.00078 0.00000 -0.00518 -0.00511 -1.44609 D50 2.72621 0.00085 0.00000 -0.00118 -0.00114 2.72507 D51 0.69260 0.00033 0.00000 -0.00161 -0.00161 0.69099 D52 2.81307 0.00009 0.00000 -0.00694 -0.00687 2.80620 D53 0.69708 0.00016 0.00000 -0.00293 -0.00290 0.69418 D54 -1.33654 -0.00035 0.00000 -0.00337 -0.00337 -1.33991 D55 3.09301 0.00013 0.00000 -0.00194 -0.00208 3.09093 D56 -1.16815 -0.00019 0.00000 0.00028 0.00016 -1.16798 D57 0.94736 -0.00080 0.00000 -0.00035 -0.00049 0.94688 D58 -1.04981 -0.00007 0.00000 -0.00028 -0.00029 -1.05011 D59 0.97222 -0.00039 0.00000 0.00194 0.00195 0.97417 D60 3.08773 -0.00100 0.00000 0.00131 0.00130 3.08903 D61 0.97446 0.00017 0.00000 -0.00059 -0.00061 0.97385 D62 2.99649 -0.00016 0.00000 0.00164 0.00163 2.99813 D63 -1.17118 -0.00076 0.00000 0.00101 0.00098 -1.17020 D64 -0.32125 0.00081 0.00000 0.00223 0.00201 -0.31924 D65 -2.46455 0.00083 0.00000 -0.00208 -0.00217 -2.46672 D66 1.78335 0.00062 0.00000 -0.00662 -0.00669 1.77666 D67 -2.46508 -0.00008 0.00000 0.00389 0.00376 -2.46133 D68 1.67480 -0.00005 0.00000 -0.00042 -0.00043 1.67437 D69 -0.36049 -0.00026 0.00000 -0.00495 -0.00494 -0.36543 D70 1.79735 0.00024 0.00000 0.00230 0.00215 1.79950 D71 -0.34596 0.00027 0.00000 -0.00201 -0.00203 -0.34799 D72 -2.38125 0.00006 0.00000 -0.00654 -0.00655 -2.38779 D73 -1.38520 0.00045 0.00000 0.00455 0.00444 -1.38076 D74 0.72971 0.00002 0.00000 -0.00088 -0.00096 0.72875 D75 2.86456 0.00038 0.00000 0.00300 0.00289 2.86745 D76 2.76044 0.00029 0.00000 -0.00177 -0.00178 2.75867 D77 -1.40783 -0.00014 0.00000 -0.00720 -0.00717 -1.41501 D78 0.72702 0.00021 0.00000 -0.00332 -0.00333 0.72369 D79 0.74360 0.00007 0.00000 -0.00449 -0.00445 0.73915 D80 2.85851 -0.00036 0.00000 -0.00992 -0.00984 2.84866 D81 -1.28982 -0.00001 0.00000 -0.00604 -0.00600 -1.29582 D82 -1.11324 0.00180 0.00000 0.01832 0.01814 -1.09510 D83 1.00362 0.00085 0.00000 0.01341 0.01331 1.01693 D84 3.03894 0.00137 0.00000 0.01411 0.01405 3.05299 D85 1.00293 0.00077 0.00000 0.01189 0.01179 1.01472 D86 3.11979 -0.00018 0.00000 0.00699 0.00696 3.12675 D87 -1.12808 0.00034 0.00000 0.00768 0.00770 -1.12038 D88 3.03775 0.00085 0.00000 0.01382 0.01373 3.05147 D89 -1.12858 -0.00009 0.00000 0.00892 0.00890 -1.11968 D90 0.90674 0.00043 0.00000 0.00961 0.00964 0.91638 Item Value Threshold Converged? Maximum Force 0.069143 0.000450 NO RMS Force 0.006466 0.000300 NO Maximum Displacement 0.153703 0.001800 NO RMS Displacement 0.045739 0.001200 NO Predicted change in Energy=-3.962364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217686 -0.976785 -0.924428 2 6 0 -1.098950 -0.730560 -1.005891 3 6 0 -0.513317 0.466487 -0.583938 4 6 0 0.853013 0.404280 -0.829225 5 1 0 -0.852964 -1.203330 -1.950939 6 6 0 1.973218 1.343102 -0.577161 7 1 0 2.516495 1.626732 -1.495975 8 1 0 1.608876 2.282419 -0.123857 9 6 0 -1.254223 1.532297 0.156995 10 1 0 -0.717759 1.775700 1.096379 11 1 0 -1.256715 2.465204 -0.442275 12 6 0 2.927209 0.586975 0.402152 13 1 0 3.406036 1.315105 1.078625 14 1 0 3.737575 0.121176 -0.188859 15 6 0 2.236479 -0.513456 1.248205 16 1 0 2.997230 -1.020981 1.864952 17 1 0 1.529658 -0.027697 1.946295 18 6 0 1.446672 -1.584332 0.423049 19 1 0 0.516289 -1.847842 0.955774 20 1 0 2.031319 -2.516926 0.338424 21 1 0 1.813554 -1.344671 -1.746293 22 6 0 -2.301029 -1.277213 -0.302267 23 1 0 -3.129726 -1.418849 -1.026240 24 1 0 -2.065045 -2.291001 0.084602 25 6 0 -2.762906 -0.377891 0.857997 26 1 0 -2.115769 -0.552528 1.739573 27 6 0 -2.699887 1.104955 0.464860 28 1 0 -3.334384 1.278565 -0.425856 29 1 0 -3.787956 -0.650374 1.165473 30 1 0 -3.118367 1.733440 1.270815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.331108 0.000000 3 C 2.279329 1.397831 0.000000 4 C 1.431569 2.264780 1.389566 0.000000 5 H 2.322205 1.084959 2.184569 2.598655 0.000000 6 C 2.464406 3.731232 2.636542 1.483166 4.044611 7 H 2.965109 4.343783 3.370125 2.169359 4.423742 8 H 3.378810 4.145883 2.830722 2.143894 4.642126 9 C 3.684468 2.548908 1.494614 2.585632 3.476787 10 H 3.925021 3.293355 2.139930 2.838322 4.263689 11 H 4.266430 3.248917 2.137189 2.974574 3.987132 12 C 2.669762 4.464127 3.581077 2.419081 4.799159 13 H 3.748847 5.368878 4.341152 3.314728 5.801711 14 H 2.845421 4.978450 4.283155 2.968318 5.092375 15 C 2.443961 4.031521 3.446507 2.659310 4.500566 16 H 3.308983 5.010466 4.531398 3.726610 5.423861 17 H 3.039597 4.014847 3.289384 2.889284 4.716718 18 C 1.495742 3.041543 3.010223 2.423881 3.327057 19 H 2.187661 2.775868 2.964275 2.893382 3.277077 20 H 2.151471 3.846669 4.028235 3.359353 3.909706 21 H 1.079750 3.067247 3.169494 2.196015 2.678091 22 C 3.585903 1.496299 2.513114 3.612905 2.195558 23 H 4.371016 2.144344 3.255107 4.384612 2.466813 24 H 3.677177 2.134828 3.233968 4.076111 2.606837 25 C 4.402366 2.523332 2.802285 4.066125 3.495619 26 H 4.288219 2.933119 3.000825 4.040776 3.954504 27 C 4.648779 2.845211 2.507729 3.845608 3.817773 28 H 5.104559 3.061077 2.939877 4.296670 3.826634 29 H 5.434214 3.457167 3.876993 5.160397 4.316476 30 H 5.564690 3.915704 3.439704 4.684944 4.912878 6 7 8 9 10 6 C 0.000000 7 H 1.104453 0.000000 8 H 1.104783 1.770990 0.000000 9 C 3.315290 4.118196 2.973028 0.000000 10 H 3.198318 4.147637 2.675626 1.108820 0.000000 11 H 3.421954 4.006299 2.889016 1.108803 1.770126 12 C 1.562332 2.202877 2.211158 4.293962 3.896256 13 H 2.189836 2.741708 2.368849 4.755480 4.149476 14 H 2.181017 2.338009 3.034230 5.198935 4.923342 15 C 2.616882 3.491323 3.177004 4.190565 3.740429 16 H 3.549845 4.305499 4.098211 5.245112 4.713096 17 H 2.905799 3.944643 3.102973 3.658575 3.004244 18 C 3.138078 3.890772 3.908603 4.132673 4.053140 19 H 3.828139 4.699421 4.406632 3.898474 3.830496 20 H 3.967554 4.557446 4.840028 5.217653 5.153500 21 H 2.935384 3.063661 3.978690 4.616351 4.921895 22 C 5.021036 5.750337 5.290574 3.033162 3.712577 23 H 5.819800 6.432420 6.080134 3.691452 4.530810 24 H 5.472860 6.231963 5.870036 3.909000 4.401924 25 C 5.239500 6.118151 5.210927 2.533051 2.979497 26 H 5.067591 6.056056 5.038083 2.755597 2.790838 27 C 4.793790 5.597121 4.505380 1.538618 2.185759 28 H 5.310150 5.958117 5.053192 2.175125 3.067747 29 H 6.340492 7.212116 6.276101 3.492976 3.913657 30 H 5.430618 6.278391 4.959165 2.180846 2.407308 11 12 13 14 15 11 H 0.000000 12 C 4.663263 0.000000 13 H 5.037570 1.103206 0.000000 14 H 5.522827 1.105874 1.772540 0.000000 15 C 4.892089 1.550439 2.177213 2.172833 0.000000 16 H 5.964296 2.174904 2.498545 2.463894 1.103042 17 H 4.436631 2.171485 2.465109 3.075052 1.105842 18 C 4.945283 2.628117 3.560284 2.920861 1.565711 19 H 4.868311 3.470931 4.286019 3.945111 2.196623 20 H 6.020155 3.231235 4.137898 3.185737 2.209906 21 H 5.063809 3.096336 4.194111 2.876833 3.136367 22 C 3.887914 5.595165 6.418533 6.199443 4.855539 23 H 4.351443 6.538356 7.390612 7.087504 5.898219 24 H 4.853090 5.771151 6.627580 6.289975 4.797577 25 C 3.470231 5.789315 6.400840 6.603123 5.016421 26 H 3.821667 5.340298 5.866450 6.199546 4.380072 27 C 2.180806 5.651234 6.140290 6.544928 5.253626 28 H 2.392716 6.353853 6.906379 7.169960 6.086734 29 H 4.324217 6.870744 7.458161 7.685253 6.026558 30 H 2.633611 6.214334 6.540625 7.192635 5.807188 16 17 18 19 20 16 H 0.000000 17 H 1.773978 0.000000 18 C 2.191045 2.179513 0.000000 19 H 2.768641 2.306724 1.104013 0.000000 20 H 2.345447 3.005524 1.103950 1.767515 0.000000 21 H 3.814047 3.930678 2.213163 3.039284 2.401593 22 C 5.730100 4.614270 3.829578 3.137765 4.551551 23 H 6.786522 5.699222 4.803253 4.172032 5.450181 24 H 5.514456 4.637924 3.598067 2.760185 4.110434 25 C 5.882745 4.442199 4.400593 3.594918 5.275416 26 H 5.135945 3.688810 3.935586 3.036430 4.797960 27 C 6.239952 4.622402 4.942465 4.393609 5.959725 28 H 7.115129 5.567076 5.636960 5.148885 6.616695 29 H 6.831205 5.410584 5.368873 4.472631 6.167008 30 H 6.733526 5.016175 5.706654 5.112295 6.741976 21 22 23 24 25 21 H 0.000000 22 C 4.361142 0.000000 23 H 4.995998 1.109476 0.000000 24 H 4.392181 1.110461 1.768662 0.000000 25 C 5.353595 1.538935 2.183690 2.178335 0.000000 26 H 5.312093 2.174534 3.070561 2.400790 1.107457 27 C 5.591155 2.534225 2.962723 3.475650 1.535370 28 H 5.926735 2.759547 2.770991 3.822773 2.172260 29 H 6.351169 2.181316 2.414007 2.613114 1.104317 30 H 6.549928 3.493803 3.900451 4.325820 2.180479 26 27 28 29 30 26 H 0.000000 27 C 2.171023 0.000000 28 H 3.086586 1.107295 0.000000 29 H 1.770698 2.180810 2.541429 0.000000 30 H 2.539801 1.104393 1.769822 2.478309 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 6 0 1.225118 -0.982691 -0.905882 2 6 0 -1.091893 -0.744750 -1.000286 3 6 0 -0.511499 0.460414 -0.594508 4 6 0 0.855979 0.398568 -0.833404 5 1 0 -0.840730 -1.231263 -1.936960 6 6 0 1.972383 1.344538 -0.591403 7 1 0 2.518489 1.615634 -1.512322 8 1 0 1.603452 2.289616 -0.154065 9 6 0 -1.258514 1.535257 0.126985 10 1 0 -0.726535 1.794709 1.064623 11 1 0 -1.261371 2.458819 -0.486587 12 6 0 2.924684 0.606459 0.403204 13 1 0 3.398644 1.346357 1.070270 14 1 0 3.738783 0.134070 -0.177354 15 6 0 2.233835 -0.482902 1.263368 16 1 0 2.993613 -0.978574 1.890862 17 1 0 1.522793 0.011405 1.951094 18 6 0 1.450509 -1.568733 0.451688 19 1 0 0.518787 -1.826823 0.984726 20 1 0 2.038248 -2.500748 0.383749 21 1 0 1.825354 -1.361379 -1.719621 22 6 0 -2.295154 -1.284138 -0.293084 23 1 0 -3.120525 -1.439403 -1.018061 24 1 0 -2.057719 -2.291135 0.110283 25 6 0 -2.764328 -0.368465 0.851355 26 1 0 -2.120208 -0.527558 1.738069 27 6 0 -2.704127 1.108338 0.435678 28 1 0 -3.335567 1.266301 -0.460108 29 1 0 -3.789788 -0.639280 1.158937 30 1 0 -3.127686 1.747885 1.230197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7239339 0.6711837 0.5996834 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8673604317 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_TS+pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008506 0.001173 -0.001355 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.906199270225E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0021 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 6 -0.001784942 -0.001670481 -0.001325633 2 6 -0.001462629 -0.004377896 -0.001804214 3 6 -0.002280321 0.005009919 0.003246578 4 6 0.003896519 0.002046139 -0.001233641 5 1 0.000904490 -0.001377394 0.000463725 6 6 0.000573215 0.000168269 -0.000225512 7 1 0.000031120 -0.000245116 -0.000021888 8 1 0.000089526 0.000097551 -0.000130970 9 6 -0.000387988 0.000579572 0.000271772 10 1 -0.000175014 -0.000254085 0.000165444 11 1 0.000282231 0.000083696 0.000082339 12 6 -0.000017190 0.000110336 0.000173514 13 1 -0.000082067 -0.000034293 0.000086967 14 1 0.000074729 0.000103657 0.000012544 15 6 0.000246438 -0.000161673 -0.000096718 16 1 -0.000004858 -0.000009592 -0.000011735 17 1 -0.000027232 0.000022188 -0.000046069 18 6 0.000015939 -0.000308912 0.000237870 19 1 0.000030716 0.000265861 0.000103870 20 1 -0.000110899 -0.000071435 -0.000023507 21 1 0.000664899 0.000232978 0.000279364 22 6 -0.000243700 -0.000369205 -0.000024643 23 1 -0.000097331 0.000299369 0.000088785 24 1 -0.000046337 -0.000111781 -0.000265227 25 6 0.000117878 -0.000185039 0.000148959 26 1 -0.000141230 0.000019908 0.000103768 27 6 -0.000048780 0.000129049 -0.000220710 28 1 -0.000135520 0.000012273 0.000101365 29 1 -0.000044251 -0.000011952 -0.000201696 30 1 0.000162590 0.000008092 0.000065299 ------------------------------------------------------------------- Cartesian Forces: Max 0.005009919 RMS 0.001053549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005366554 RMS 0.000644186 Search for a saddle point. Step number 2 out of a maximum of 180 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 --- -0.32436 0.00116 0.00116 0.00198 0.00285 Eigenvalues --- 0.00619 0.00813 0.01141 0.01382 0.01815 Eigenvalues --- 0.02008 0.02577 0.02782 0.03028 0.03039 Eigenvalues --- 0.03066 0.03083 0.03185 0.03330 0.03372 Eigenvalues --- 0.03412 0.03469 0.03908 0.04043 0.04369 Eigenvalues --- 0.04559 0.04692 0.05684 0.05973 0.06417 Eigenvalues --- 0.06563 0.06664 0.06809 0.06868 0.06996 Eigenvalues --- 0.07073 0.07358 0.07459 0.07599 0.07827 Eigenvalues --- 0.08330 0.09207 0.09514 0.09614 0.09832 Eigenvalues --- 0.10182 0.11660 0.13168 0.14612 0.15512 Eigenvalues --- 0.15872 0.16636 0.17552 0.24077 0.24410 Eigenvalues --- 0.24516 0.24745 0.25267 0.25374 0.25383 Eigenvalues --- 0.25399 0.25442 0.25448 0.25472 0.25543 Eigenvalues --- 0.26115 0.26275 0.26882 0.27046 0.27405 Eigenvalues --- 0.27572 0.30287 0.31352 0.32264 0.33068 Eigenvalues --- 0.34037 0.35743 0.36070 0.38629 0.40897 Eigenvalues --- 0.42299 0.43624 0.49858 0.58434 Eigenvectors required to have negative eigenvalues: A10 A7 R7 A12 A9 1 0.44572 0.41071 0.33354 -0.33115 -0.30315 R4 D1 R1 D11 A11 1 -0.21245 0.20671 -0.15836 0.13676 -0.12428 RFO step: Lambda0=3.873606221D-05 Lambda=-8.41456300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04371930 RMS(Int)= 0.00066208 Iteration 2 RMS(Cart)= 0.00095494 RMS(Int)= 0.00008131 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00008131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70527 0.00103 0.00000 0.00669 0.00672 2.71200 R2 2.82654 0.00016 0.00000 0.00325 0.00330 2.82985 R3 2.04043 0.00007 0.00000 0.00161 0.00161 2.04204 R4 2.64152 0.00537 0.00000 0.01630 0.01619 2.65771 R5 2.05028 0.00040 0.00000 0.00320 0.00320 2.05347 R6 2.82760 0.00009 0.00000 0.00080 0.00077 2.82836 R7 2.62590 0.00390 0.00000 0.01174 0.01174 2.63764 R8 2.82441 0.00034 0.00000 -0.00291 -0.00301 2.82141 R9 2.80278 0.00034 0.00000 -0.00300 -0.00294 2.79984 R10 2.08711 -0.00003 0.00000 0.00106 0.00106 2.08817 R11 2.08774 0.00000 0.00000 -0.00112 -0.00112 2.08662 R12 2.95238 0.00025 0.00000 0.00156 0.00154 2.95392 R13 2.09537 0.00000 0.00000 0.00196 0.00196 2.09732 R14 2.09533 0.00003 0.00000 -0.00123 -0.00123 2.09411 R15 2.90757 0.00037 0.00000 -0.00063 -0.00061 2.90696 R16 2.08476 0.00000 0.00000 0.00043 0.00043 2.08518 R17 2.08980 0.00000 0.00000 -0.00014 -0.00014 2.08965 R18 2.92990 0.00026 0.00000 0.00002 -0.00006 2.92985 R19 2.08445 -0.00001 0.00000 -0.00005 -0.00005 2.08440 R20 2.08974 0.00000 0.00000 0.00063 0.00063 2.09037 R21 2.95876 0.00025 0.00000 0.00082 0.00079 2.95956 R22 2.08628 -0.00004 0.00000 0.00000 0.00000 2.08628 R23 2.08616 0.00000 0.00000 -0.00112 -0.00112 2.08504 R24 2.09661 -0.00002 0.00000 0.00192 0.00192 2.09853 R25 2.09847 0.00000 0.00000 -0.00191 -0.00191 2.09656 R26 2.90817 0.00044 0.00000 -0.00043 -0.00035 2.90782 R27 2.09279 0.00000 0.00000 -0.00109 -0.00109 2.09170 R28 2.90143 0.00054 0.00000 0.00224 0.00236 2.90379 R29 2.08686 -0.00001 0.00000 0.00094 0.00094 2.08779 R30 2.09248 0.00000 0.00000 -0.00080 -0.00080 2.09169 R31 2.08700 -0.00001 0.00000 0.00077 0.00077 2.08777 A1 1.95082 -0.00033 0.00000 -0.00672 -0.00687 1.94395 A2 2.11752 0.00020 0.00000 -0.00427 -0.00459 2.11293 A3 2.05199 -0.00013 0.00000 -0.00907 -0.00928 2.04271 A4 2.14255 0.00078 0.00000 0.01286 0.01306 2.15561 A5 2.10306 -0.00077 0.00000 0.00030 -0.00010 2.10296 A6 2.01812 0.00001 0.00000 -0.01115 -0.01100 2.00711 A7 1.89687 -0.00232 0.00000 -0.01832 -0.01812 1.87875 A8 2.15631 0.00012 0.00000 0.00813 0.00771 2.16402 A9 2.22290 0.00220 0.00000 0.00886 0.00903 2.23192 A10 1.88116 -0.00230 0.00000 -0.02146 -0.02148 1.85968 A11 2.01480 0.00045 0.00000 -0.00157 -0.00163 2.01317 A12 2.32446 0.00195 0.00000 0.02661 0.02666 2.35112 A13 1.97435 0.00009 0.00000 -0.00712 -0.00710 1.96725 A14 1.93781 0.00012 0.00000 0.00582 0.00583 1.94365 A15 1.83524 -0.00034 0.00000 0.00113 0.00103 1.83627 A16 1.86003 -0.00003 0.00000 0.00136 0.00137 1.86140 A17 1.92346 0.00014 0.00000 -0.00451 -0.00451 1.91895 A18 1.93442 0.00003 0.00000 0.00334 0.00336 1.93778 A19 1.91419 0.00001 0.00000 -0.00650 -0.00646 1.90773 A20 1.91045 0.00014 0.00000 0.00506 0.00515 1.91561 A21 1.94647 -0.00028 0.00000 0.00038 0.00003 1.94650 A22 1.84863 -0.00002 0.00000 0.00047 0.00046 1.84909 A23 1.92414 0.00006 0.00000 -0.00740 -0.00733 1.91681 A24 1.91741 0.00011 0.00000 0.00807 0.00813 1.92554 A25 1.90706 -0.00002 0.00000 -0.00121 -0.00113 1.90593 A26 1.89263 0.00004 0.00000 -0.00203 -0.00199 1.89064 A27 1.99711 -0.00001 0.00000 0.00685 0.00664 2.00375 A28 1.86257 -0.00001 0.00000 -0.00039 -0.00043 1.86215 A29 1.90414 -0.00001 0.00000 -0.00419 -0.00412 1.90001 A30 1.89562 0.00001 0.00000 0.00056 0.00062 1.89624 A31 1.90119 -0.00002 0.00000 -0.00127 -0.00121 1.89998 A32 1.89385 -0.00024 0.00000 -0.00386 -0.00384 1.89001 A33 2.00709 0.00043 0.00000 0.00904 0.00889 2.01598 A34 1.86499 0.00008 0.00000 0.00037 0.00034 1.86533 A35 1.90485 -0.00018 0.00000 -0.00038 -0.00035 1.90451 A36 1.88673 -0.00009 0.00000 -0.00446 -0.00442 1.88232 A37 1.84854 -0.00012 0.00000 0.00053 0.00048 1.84902 A38 1.98519 0.00016 0.00000 -0.00210 -0.00207 1.98312 A39 1.93388 -0.00006 0.00000 0.00198 0.00195 1.93583 A40 1.91139 -0.00010 0.00000 -0.00642 -0.00645 1.90494 A41 1.92948 0.00010 0.00000 0.00388 0.00394 1.93342 A42 1.85632 0.00003 0.00000 0.00215 0.00216 1.85848 A43 1.91755 -0.00015 0.00000 -0.00864 -0.00857 1.90897 A44 1.90354 0.00007 0.00000 0.00612 0.00611 1.90965 A45 1.96292 0.00011 0.00000 0.00377 0.00352 1.96645 A46 1.84369 0.00003 0.00000 0.00100 0.00101 1.84470 A47 1.92027 -0.00002 0.00000 -0.00877 -0.00877 1.91150 A48 1.91200 -0.00005 0.00000 0.00654 0.00659 1.91860 A49 1.90989 -0.00003 0.00000 0.00439 0.00438 1.91427 A50 1.93801 0.00075 0.00000 0.00276 0.00269 1.94071 A51 1.92230 -0.00042 0.00000 -0.00520 -0.00517 1.91714 A52 1.90937 -0.00035 0.00000 0.00162 0.00164 1.91101 A53 1.85652 0.00013 0.00000 0.00045 0.00045 1.85696 A54 1.92591 -0.00011 0.00000 -0.00401 -0.00402 1.92189 A55 1.93697 0.00048 0.00000 0.00174 0.00173 1.93869 A56 1.91123 0.00005 0.00000 0.00429 0.00427 1.91550 A57 1.92196 -0.00034 0.00000 -0.00448 -0.00447 1.91749 A58 1.91121 -0.00025 0.00000 0.00107 0.00103 1.91224 A59 1.92538 -0.00005 0.00000 -0.00292 -0.00290 1.92248 A60 1.85530 0.00008 0.00000 0.00033 0.00034 1.85564 D1 -1.45338 -0.00056 0.00000 -0.00243 -0.00235 -1.45573 D2 1.36549 0.00011 0.00000 0.01214 0.01212 1.37761 D3 2.28608 -0.00006 0.00000 0.03362 0.03370 2.31978 D4 -1.17824 0.00062 0.00000 0.04819 0.04817 -1.13007 D5 -0.72564 0.00011 0.00000 -0.01392 -0.01389 -0.73952 D6 1.37442 0.00000 0.00000 -0.02276 -0.02276 1.35166 D7 -2.81866 0.00010 0.00000 -0.02000 -0.01999 -2.83865 D8 1.84264 -0.00025 0.00000 -0.04673 -0.04663 1.79601 D9 -2.34049 -0.00036 0.00000 -0.05556 -0.05550 -2.39599 D10 -0.25038 -0.00026 0.00000 -0.05280 -0.05273 -0.30312 D11 -0.77430 0.00079 0.00000 0.06314 0.06326 -0.71104 D12 2.48676 0.00068 0.00000 0.07382 0.07389 2.56066 D13 2.58726 0.00068 0.00000 0.05331 0.05336 2.64063 D14 -0.43486 0.00057 0.00000 0.06399 0.06400 -0.37087 D15 2.15472 -0.00026 0.00000 -0.05284 -0.05285 2.10187 D16 -2.11530 -0.00027 0.00000 -0.05298 -0.05298 -2.16827 D17 0.00944 -0.00021 0.00000 -0.03790 -0.03785 -0.02842 D18 -0.78192 -0.00047 0.00000 -0.06482 -0.06476 -0.84668 D19 1.23125 -0.00048 0.00000 -0.06495 -0.06488 1.16636 D20 -2.92721 -0.00042 0.00000 -0.04987 -0.04976 -2.97696 D21 -0.38110 0.00053 0.00000 -0.01123 -0.01125 -0.39235 D22 -3.11906 0.00036 0.00000 -0.01885 -0.01880 -3.13786 D23 2.63519 0.00044 0.00000 -0.02262 -0.02266 2.61253 D24 -0.10276 0.00027 0.00000 -0.03024 -0.03021 -0.13298 D25 2.19767 -0.00048 0.00000 -0.06323 -0.06331 2.13435 D26 -2.06438 -0.00042 0.00000 -0.06346 -0.06351 -2.12789 D27 0.06110 -0.00038 0.00000 -0.04958 -0.04964 0.01146 D28 -0.80140 -0.00026 0.00000 -0.04859 -0.04856 -0.84996 D29 1.21974 -0.00019 0.00000 -0.04882 -0.04876 1.17099 D30 -2.93796 -0.00015 0.00000 -0.03494 -0.03489 -2.97285 D31 1.44819 -0.00007 0.00000 -0.02700 -0.02704 1.42116 D32 -2.74473 0.00003 0.00000 -0.02599 -0.02603 -2.77077 D33 -0.65165 -0.00007 0.00000 -0.01821 -0.01823 -0.66988 D34 -2.12041 -0.00032 0.00000 -0.02167 -0.02161 -2.14203 D35 -0.03016 -0.00021 0.00000 -0.02066 -0.02061 -0.05077 D36 2.06293 -0.00032 0.00000 -0.01288 -0.01281 2.05012 D37 -2.56439 0.00010 0.00000 0.02782 0.02784 -2.53656 D38 1.69489 0.00010 0.00000 0.03007 0.03005 1.72494 D39 -0.42383 0.00006 0.00000 0.02626 0.02627 -0.39756 D40 1.58565 0.00013 0.00000 0.03817 0.03819 1.62384 D41 -0.43825 0.00012 0.00000 0.04042 0.04040 -0.39785 D42 -2.55697 0.00009 0.00000 0.03661 0.03663 -2.52034 D43 -0.46906 0.00005 0.00000 0.03724 0.03725 -0.43181 D44 -2.49296 0.00005 0.00000 0.03948 0.03946 -2.45350 D45 1.67151 0.00002 0.00000 0.03568 0.03569 1.70719 D46 0.68475 -0.00013 0.00000 0.01598 0.01591 0.70066 D47 -1.42727 -0.00017 0.00000 0.01069 0.01066 -1.41661 D48 2.82183 -0.00010 0.00000 0.01037 0.01034 2.83217 D49 -1.44609 0.00001 0.00000 0.02915 0.02913 -1.41696 D50 2.72507 -0.00003 0.00000 0.02387 0.02388 2.74895 D51 0.69099 0.00004 0.00000 0.02354 0.02356 0.71455 D52 2.80620 -0.00007 0.00000 0.02815 0.02811 2.83430 D53 0.69418 -0.00011 0.00000 0.02287 0.02285 0.71703 D54 -1.33991 -0.00004 0.00000 0.02254 0.02254 -1.31737 D55 3.09093 0.00010 0.00000 -0.02793 -0.02794 3.06298 D56 -1.16798 0.00006 0.00000 -0.03029 -0.03027 -1.19826 D57 0.94688 0.00005 0.00000 -0.03286 -0.03289 0.91399 D58 -1.05011 0.00006 0.00000 -0.02789 -0.02791 -1.07801 D59 0.97417 0.00001 0.00000 -0.03024 -0.03024 0.94393 D60 3.08903 0.00001 0.00000 -0.03281 -0.03285 3.05617 D61 0.97385 0.00005 0.00000 -0.03032 -0.03031 0.94354 D62 2.99813 0.00000 0.00000 -0.03268 -0.03264 2.96548 D63 -1.17020 0.00000 0.00000 -0.03524 -0.03526 -1.20546 D64 -0.31924 0.00020 0.00000 0.02541 0.02548 -0.29376 D65 -2.46672 0.00014 0.00000 0.03128 0.03133 -2.43539 D66 1.77666 0.00011 0.00000 0.03022 0.03028 1.80693 D67 -2.46133 0.00007 0.00000 0.02094 0.02096 -2.44036 D68 1.67437 0.00000 0.00000 0.02681 0.02682 1.70119 D69 -0.36543 -0.00003 0.00000 0.02575 0.02576 -0.33967 D70 1.79950 0.00012 0.00000 0.02313 0.02314 1.82264 D71 -0.34799 0.00005 0.00000 0.02901 0.02899 -0.31899 D72 -2.38779 0.00002 0.00000 0.02795 0.02794 -2.35985 D73 -1.38076 -0.00024 0.00000 -0.00131 -0.00131 -1.38207 D74 0.72875 -0.00022 0.00000 0.00538 0.00540 0.73416 D75 2.86745 -0.00014 0.00000 -0.00142 -0.00142 2.86604 D76 2.75867 -0.00012 0.00000 0.01357 0.01359 2.77226 D77 -1.41501 -0.00010 0.00000 0.02026 0.02030 -1.39470 D78 0.72369 -0.00001 0.00000 0.01346 0.01348 0.73717 D79 0.73915 -0.00011 0.00000 0.01360 0.01361 0.75276 D80 2.84866 -0.00009 0.00000 0.02029 0.02032 2.86898 D81 -1.29582 -0.00001 0.00000 0.01349 0.01350 -1.28232 D82 -1.09510 -0.00025 0.00000 0.00326 0.00329 -1.09181 D83 1.01693 -0.00004 0.00000 0.01044 0.01044 1.02737 D84 3.05299 -0.00012 0.00000 0.00978 0.00977 3.06276 D85 1.01472 -0.00004 0.00000 0.01157 0.01160 1.02632 D86 3.12675 0.00017 0.00000 0.01875 0.01875 -3.13768 D87 -1.12038 0.00009 0.00000 0.01809 0.01809 -1.10229 D88 3.05147 -0.00016 0.00000 0.01074 0.01078 3.06225 D89 -1.11968 0.00006 0.00000 0.01793 0.01793 -1.10175 D90 0.91638 -0.00002 0.00000 0.01726 0.01727 0.93364 Item Value Threshold Converged? Maximum Force 0.005367 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.172313 0.001800 NO RMS Displacement 0.043707 0.001200 NO Predicted change in Energy=-4.457792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196091 -0.972791 -0.905859 2 6 0 -1.083434 -0.737723 -0.989007 3 6 0 -0.516254 0.475005 -0.558239 4 6 0 0.853472 0.418227 -0.820593 5 1 0 -0.799302 -1.239044 -1.910286 6 6 0 1.993898 1.340673 -0.611570 7 1 0 2.529132 1.576737 -1.549040 8 1 0 1.659741 2.303619 -0.186940 9 6 0 -1.260999 1.520349 0.204473 10 1 0 -0.742269 1.711836 1.166778 11 1 0 -1.235532 2.478840 -0.351091 12 6 0 2.949663 0.594269 0.374747 13 1 0 3.430057 1.330554 1.041581 14 1 0 3.758708 0.123810 -0.214238 15 6 0 2.268199 -0.496468 1.240579 16 1 0 3.039785 -1.012221 1.836645 17 1 0 1.589435 0.002981 1.957141 18 6 0 1.433657 -1.560662 0.450771 19 1 0 0.505390 -1.778573 1.007258 20 1 0 1.984903 -2.513526 0.376103 21 1 0 1.802586 -1.348898 -1.717280 22 6 0 -2.312270 -1.278659 -0.327584 23 1 0 -3.122066 -1.379393 -1.080763 24 1 0 -2.112273 -2.307090 0.037400 25 6 0 -2.798066 -0.394898 0.834624 26 1 0 -2.183122 -0.590510 1.733935 27 6 0 -2.715303 1.095826 0.471180 28 1 0 -3.333121 1.293509 -0.425697 29 1 0 -3.835793 -0.663799 1.101881 30 1 0 -3.142602 1.710023 1.284052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293122 0.000000 3 C 2.269158 1.406401 0.000000 4 C 1.435127 2.261899 1.395780 0.000000 5 H 2.249746 1.086651 2.201389 2.581790 0.000000 6 C 2.464796 3.732581 2.655765 1.481610 4.017906 7 H 2.948012 4.326777 3.386721 2.163474 4.374654 8 H 3.386248 4.173497 2.866469 2.146226 4.644058 9 C 3.672312 2.560236 1.493023 2.595462 3.507081 10 H 3.906442 3.280875 2.134600 2.858226 4.263716 11 H 4.258440 3.282734 2.139071 2.971615 4.055126 12 C 2.677806 4.460930 3.591277 2.419472 4.757852 13 H 3.753468 5.364015 4.343357 3.307389 5.762276 14 H 2.871912 4.978840 4.303135 2.982406 5.050683 15 C 2.446118 4.032704 3.454371 2.662057 4.459701 16 H 3.304859 5.006056 4.537921 3.726534 5.369314 17 H 3.050183 4.046314 3.314192 2.903424 4.712290 18 C 1.497490 3.014289 2.994026 2.422598 3.265599 19 H 2.187777 2.755505 2.927995 2.878911 3.241200 20 H 2.153953 3.798907 4.007505 3.362646 3.821475 21 H 1.080600 3.038590 3.169702 2.197179 2.611348 22 C 3.568831 1.496706 2.520756 3.625520 2.189883 23 H 4.340782 2.139200 3.240691 4.370815 2.470433 24 H 3.689900 2.138910 3.262226 4.118148 2.580329 25 C 4.395057 2.526483 2.811310 4.090800 3.498881 26 H 4.305081 2.940305 3.027842 4.094393 3.951696 27 C 4.634050 2.856054 2.506180 3.855382 3.846305 28 H 5.087282 3.082906 2.936368 4.295303 3.877895 29 H 5.426449 3.457276 3.882295 5.182267 4.315592 30 H 5.551347 3.924082 3.437587 4.697539 4.938810 6 7 8 9 10 6 C 0.000000 7 H 1.105012 0.000000 8 H 1.104190 1.771867 0.000000 9 C 3.360441 4.176492 3.049170 0.000000 10 H 3.284340 4.253937 2.820002 1.109856 0.000000 11 H 3.434019 4.052353 2.905211 1.108154 1.770742 12 C 1.563147 2.200692 2.213881 4.314661 3.937846 13 H 2.189877 2.753831 2.364347 4.768939 4.191580 14 H 2.180179 2.324769 3.026214 5.227150 4.968684 15 C 2.623124 3.485432 3.201330 4.194794 3.734296 16 H 3.552991 4.292590 4.122403 5.251156 4.708836 17 H 2.924257 3.956392 3.145625 3.674129 2.996949 18 C 3.140093 3.878477 3.923067 4.100544 3.994567 19 H 3.816537 4.678493 4.407145 3.827202 3.710129 20 H 3.978747 4.553308 4.860826 5.180490 5.090807 21 H 2.914273 3.019191 3.962729 4.616412 4.915503 22 C 5.048230 5.751905 5.350641 3.036889 3.693384 23 H 5.813087 6.394844 6.101571 3.677486 4.502285 24 H 5.530640 6.256481 5.961296 3.924521 4.393652 25 C 5.297792 6.160214 5.310144 2.535317 2.962256 26 H 5.165109 6.138421 5.180090 2.765011 2.774621 27 C 4.838271 5.640626 4.586163 1.538295 2.180869 28 H 5.330470 5.975629 5.099608 2.177674 3.069771 29 H 6.398368 7.249804 6.377109 3.493623 3.900993 30 H 5.487570 6.341351 5.057536 2.177589 2.403197 11 12 13 14 15 11 H 0.000000 12 C 4.646967 0.000000 13 H 5.002580 1.103432 0.000000 14 H 5.523344 1.105798 1.772379 0.000000 15 C 4.864359 1.550408 2.174286 2.173213 0.000000 16 H 5.937342 2.173954 2.504602 2.452252 1.103015 17 H 4.408883 2.168827 2.447158 3.071682 1.106178 18 C 4.907660 2.635864 3.562835 2.947125 1.566131 19 H 4.795986 3.464812 4.268668 3.961716 2.192197 20 H 5.985292 3.254098 4.160322 3.232712 2.212713 21 H 5.074269 3.077054 4.176055 2.873050 3.113256 22 C 3.908800 5.629304 6.454217 6.231897 4.904248 23 H 4.356305 6.548262 7.401247 7.096163 5.934908 24 H 4.881058 5.844218 6.705091 6.359325 4.890248 25 C 3.479339 5.850327 6.466028 6.660364 5.083518 26 H 3.829643 5.440273 5.973073 6.293724 4.479564 27 C 2.185996 5.687944 6.176237 6.582358 5.287973 28 H 2.410490 6.372051 6.920611 7.190755 6.111897 29 H 4.329973 6.939299 7.534829 7.747834 6.107859 30 H 2.627106 6.259987 6.588067 7.238026 5.843565 16 17 18 19 20 16 H 0.000000 17 H 1.774449 0.000000 18 C 2.191137 2.176785 0.000000 19 H 2.774588 2.291586 1.104012 0.000000 20 H 2.345182 2.998146 1.103357 1.768465 0.000000 21 H 3.778147 3.921017 2.209389 3.048023 2.402468 22 C 5.779219 4.699561 3.836317 3.157677 4.526120 23 H 6.827480 5.773912 4.809684 4.204475 5.430455 24 H 5.608714 4.767020 3.647142 2.841146 4.116331 25 C 5.955303 4.546264 4.406112 3.585691 5.251249 26 H 5.240911 3.825472 3.958382 3.027812 4.786870 27 C 6.279283 4.683285 4.926582 4.349990 5.926921 28 H 7.144825 5.619159 5.624648 5.121056 6.589217 29 H 6.923500 5.532555 5.384738 4.483028 6.150507 30 H 6.777749 5.075353 5.686288 5.055171 6.704777 21 22 23 24 25 21 H 0.000000 22 C 4.343757 0.000000 23 H 4.965710 1.110493 0.000000 24 H 4.395811 1.109452 1.769348 0.000000 25 C 5.346805 1.538752 2.177823 2.182282 0.000000 26 H 5.326527 2.177174 3.070256 2.414518 1.106878 27 C 5.583668 2.537447 2.949694 3.483052 1.536620 28 H 5.918275 2.769081 2.760083 3.830045 2.173801 29 H 6.341005 2.177739 2.405289 2.608457 1.104813 30 H 6.543689 3.495574 3.890663 4.330463 2.179767 26 27 28 29 30 26 H 0.000000 27 C 2.172900 0.000000 28 H 3.088047 1.106873 0.000000 29 H 1.770928 2.179349 2.533225 0.000000 30 H 2.532873 1.104800 1.770035 2.479663 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 6 0 1.198712 -0.992581 -0.882749 2 6 0 -1.079084 -0.748356 -0.984764 3 6 0 -0.508709 0.469713 -0.573737 4 6 0 0.862329 0.401424 -0.826308 5 1 0 -0.791668 -1.268601 -1.894460 6 6 0 2.005900 1.322299 -0.627803 7 1 0 2.548092 1.537796 -1.566228 8 1 0 1.673790 2.294786 -0.223814 9 6 0 -1.253096 1.533013 0.164097 10 1 0 -0.739435 1.740470 1.125811 11 1 0 -1.219521 2.480538 -0.409554 12 6 0 2.951879 0.590437 0.378641 13 1 0 3.431687 1.337097 1.034266 14 1 0 3.762275 0.104938 -0.196108 15 6 0 2.259755 -0.480246 1.260892 16 1 0 3.025107 -0.988117 1.871585 17 1 0 1.578984 0.036068 1.963458 18 6 0 1.424981 -1.555433 0.486365 19 1 0 0.492225 -1.758228 1.041057 20 1 0 1.972046 -2.512155 0.433443 21 1 0 1.808405 -1.387054 -1.682974 22 6 0 -2.314620 -1.270676 -0.320866 23 1 0 -3.120198 -1.382006 -1.077071 24 1 0 -2.121894 -2.292851 0.065006 25 6 0 -2.803335 -0.362489 0.821111 26 1 0 -2.194950 -0.543720 1.727865 27 6 0 -2.711075 1.120579 0.429707 28 1 0 -3.322338 1.303942 -0.474673 29 1 0 -3.843997 -0.621294 1.086918 30 1 0 -3.140431 1.752276 1.227952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7400163 0.6644948 0.5947559 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.4677212041 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_TS+pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001867 0.000700 0.003171 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.904595565514E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0021 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 6 0.000924142 0.000556237 0.001058084 2 6 0.000923294 0.001673779 0.001130391 3 6 0.001099464 -0.001927675 -0.002000756 4 6 -0.001739067 -0.000961547 0.000324838 5 1 -0.000778716 0.000985940 -0.000531639 6 6 -0.000449446 -0.000185943 0.000492076 7 1 -0.000051835 0.000101305 -0.000023457 8 1 -0.000021407 -0.000037796 0.000076309 9 6 0.000176658 -0.000354218 -0.000207150 10 1 0.000136436 0.000086112 -0.000110281 11 1 -0.000194391 -0.000009485 0.000005349 12 6 0.000042025 0.000018554 -0.000059489 13 1 -0.000012450 0.000037067 -0.000026877 14 1 0.000007196 -0.000021386 0.000027797 15 6 -0.000196856 0.000025373 0.000001399 16 1 0.000024648 -0.000017766 -0.000041919 17 1 0.000060708 -0.000035780 0.000088653 18 6 0.000417688 0.000283116 -0.000163079 19 1 -0.000064681 -0.000147509 -0.000084824 20 1 0.000053498 0.000023771 0.000076537 21 1 -0.000542386 -0.000202972 -0.000239322 22 6 0.000131155 0.000219505 0.000165970 23 1 0.000070275 -0.000133330 -0.000070717 24 1 -0.000048598 0.000047647 0.000170180 25 6 -0.000081722 0.000128669 -0.000105725 26 1 0.000089955 -0.000019913 -0.000073554 27 6 -0.000013963 -0.000111967 0.000111952 28 1 0.000111134 -0.000024581 -0.000063813 29 1 0.000029212 0.000012251 0.000126594 30 1 -0.000101970 -0.000007454 -0.000053526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000756 RMS 0.000515205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002428399 RMS 0.000347583 Search for a saddle point. Step number 3 out of a maximum of 180 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 --- -0.32647 0.00073 0.00117 0.00167 0.00279 Eigenvalues --- 0.00686 0.00808 0.01232 0.01398 0.01942 Eigenvalues --- 0.02067 0.02606 0.02867 0.03039 0.03041 Eigenvalues --- 0.03066 0.03101 0.03192 0.03332 0.03372 Eigenvalues --- 0.03417 0.03473 0.03908 0.04069 0.04370 Eigenvalues --- 0.04561 0.04698 0.05697 0.05973 0.06437 Eigenvalues --- 0.06565 0.06665 0.06821 0.06868 0.07071 Eigenvalues --- 0.07098 0.07360 0.07465 0.07599 0.07834 Eigenvalues --- 0.08332 0.09208 0.09514 0.09615 0.09835 Eigenvalues --- 0.10175 0.11660 0.13177 0.14621 0.15514 Eigenvalues --- 0.15878 0.16635 0.17545 0.24078 0.24410 Eigenvalues --- 0.24515 0.24744 0.25267 0.25374 0.25383 Eigenvalues --- 0.25399 0.25442 0.25448 0.25472 0.25543 Eigenvalues --- 0.26113 0.26275 0.26882 0.27045 0.27405 Eigenvalues --- 0.27571 0.30281 0.31329 0.32259 0.33065 Eigenvalues --- 0.34037 0.35738 0.36067 0.38631 0.40884 Eigenvalues --- 0.42309 0.43609 0.49860 0.58309 Eigenvectors required to have negative eigenvalues: A10 A7 R7 A12 A9 1 0.44502 0.41009 0.33070 -0.32999 -0.30228 R4 D1 R1 D11 A11 1 -0.21328 0.20500 -0.15781 0.13790 -0.12487 RFO step: Lambda0=1.191505995D-05 Lambda=-2.05122763D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01469919 RMS(Int)= 0.00007320 Iteration 2 RMS(Cart)= 0.00012387 RMS(Int)= 0.00000969 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71200 -0.00019 0.00000 -0.00232 -0.00232 2.70968 R2 2.82985 0.00000 0.00000 -0.00213 -0.00212 2.82772 R3 2.04204 -0.00005 0.00000 -0.00067 -0.00067 2.04137 R4 2.65771 -0.00243 0.00000 -0.00597 -0.00597 2.65174 R5 2.05347 -0.00021 0.00000 -0.00117 -0.00117 2.05230 R6 2.82836 0.00003 0.00000 0.00004 0.00005 2.82841 R7 2.63764 -0.00178 0.00000 -0.00425 -0.00425 2.63339 R8 2.82141 -0.00023 0.00000 0.00121 0.00121 2.82261 R9 2.79984 -0.00021 0.00000 0.00034 0.00034 2.80018 R10 2.08817 0.00002 0.00000 0.00009 0.00009 2.08826 R11 2.08662 0.00000 0.00000 0.00040 0.00040 2.08701 R12 2.95392 -0.00012 0.00000 -0.00106 -0.00106 2.95286 R13 2.09732 -0.00002 0.00000 -0.00041 -0.00041 2.09691 R14 2.09411 -0.00002 0.00000 0.00013 0.00013 2.09424 R15 2.90696 -0.00020 0.00000 0.00009 0.00008 2.90704 R16 2.08518 0.00000 0.00000 0.00029 0.00029 2.08548 R17 2.08965 0.00000 0.00000 -0.00001 -0.00001 2.08965 R18 2.92985 -0.00019 0.00000 -0.00006 -0.00007 2.92977 R19 2.08440 0.00000 0.00000 0.00048 0.00048 2.08488 R20 2.09037 0.00000 0.00000 -0.00035 -0.00035 2.09003 R21 2.95956 -0.00018 0.00000 -0.00072 -0.00072 2.95884 R22 2.08628 0.00004 0.00000 0.00056 0.00056 2.08684 R23 2.08504 0.00000 0.00000 0.00036 0.00036 2.08540 R24 2.09853 0.00001 0.00000 -0.00041 -0.00041 2.09812 R25 2.09656 0.00000 0.00000 0.00042 0.00042 2.09698 R26 2.90782 -0.00031 0.00000 -0.00003 -0.00003 2.90779 R27 2.09170 -0.00001 0.00000 0.00033 0.00033 2.09203 R28 2.90379 -0.00032 0.00000 -0.00104 -0.00103 2.90276 R29 2.08779 0.00000 0.00000 -0.00039 -0.00039 2.08740 R30 2.09169 -0.00001 0.00000 0.00026 0.00026 2.09195 R31 2.08777 0.00000 0.00000 -0.00040 -0.00040 2.08737 A1 1.94395 0.00019 0.00000 0.00282 0.00279 1.94674 A2 2.11293 -0.00010 0.00000 0.00204 0.00198 2.11491 A3 2.04271 0.00003 0.00000 0.00454 0.00450 2.04721 A4 2.15561 -0.00040 0.00000 -0.00616 -0.00617 2.14944 A5 2.10296 0.00036 0.00000 0.00069 0.00066 2.10362 A6 2.00711 -0.00001 0.00000 0.00344 0.00342 2.01053 A7 1.87875 0.00146 0.00000 0.00680 0.00680 1.88555 A8 2.16402 -0.00017 0.00000 -0.00267 -0.00269 2.16134 A9 2.23192 -0.00129 0.00000 -0.00448 -0.00448 2.22745 A10 1.85968 0.00153 0.00000 0.00874 0.00873 1.86840 A11 2.01317 -0.00029 0.00000 0.00127 0.00126 2.01443 A12 2.35112 -0.00135 0.00000 -0.01176 -0.01175 2.33936 A13 1.96725 -0.00011 0.00000 0.00081 0.00081 1.96806 A14 1.94365 -0.00013 0.00000 -0.00146 -0.00146 1.94218 A15 1.83627 0.00037 0.00000 0.00208 0.00208 1.83835 A16 1.86140 0.00005 0.00000 -0.00092 -0.00092 1.86048 A17 1.91895 -0.00016 0.00000 0.00069 0.00069 1.91963 A18 1.93778 -0.00003 0.00000 -0.00120 -0.00120 1.93659 A19 1.90773 -0.00007 0.00000 0.00070 0.00070 1.90843 A20 1.91561 -0.00004 0.00000 -0.00008 -0.00007 1.91554 A21 1.94650 0.00022 0.00000 -0.00012 -0.00014 1.94636 A22 1.84909 0.00002 0.00000 -0.00022 -0.00022 1.84887 A23 1.91681 -0.00003 0.00000 0.00222 0.00223 1.91904 A24 1.92554 -0.00010 0.00000 -0.00247 -0.00247 1.92307 A25 1.90593 0.00003 0.00000 -0.00122 -0.00121 1.90472 A26 1.89064 -0.00004 0.00000 0.00067 0.00068 1.89132 A27 2.00375 0.00000 0.00000 0.00133 0.00132 2.00507 A28 1.86215 0.00000 0.00000 -0.00011 -0.00011 1.86204 A29 1.90001 0.00002 0.00000 -0.00049 -0.00049 1.89953 A30 1.89624 -0.00001 0.00000 -0.00027 -0.00027 1.89597 A31 1.89998 0.00000 0.00000 -0.00159 -0.00159 1.89839 A32 1.89001 0.00013 0.00000 0.00154 0.00154 1.89155 A33 2.01598 -0.00021 0.00000 0.00035 0.00035 2.01633 A34 1.86533 -0.00005 0.00000 -0.00056 -0.00056 1.86477 A35 1.90451 0.00011 0.00000 -0.00145 -0.00145 1.90306 A36 1.88232 0.00003 0.00000 0.00170 0.00170 1.88402 A37 1.84902 0.00020 0.00000 0.00181 0.00182 1.85084 A38 1.98312 -0.00015 0.00000 -0.00110 -0.00110 1.98202 A39 1.93583 0.00002 0.00000 0.00056 0.00055 1.93638 A40 1.90494 -0.00002 0.00000 0.00153 0.00152 1.90646 A41 1.93342 -0.00005 0.00000 -0.00137 -0.00136 1.93205 A42 1.85848 0.00000 0.00000 -0.00144 -0.00144 1.85704 A43 1.90897 0.00004 0.00000 0.00178 0.00178 1.91076 A44 1.90965 0.00000 0.00000 -0.00089 -0.00089 1.90875 A45 1.96645 -0.00001 0.00000 -0.00090 -0.00091 1.96554 A46 1.84470 -0.00001 0.00000 -0.00049 -0.00049 1.84421 A47 1.91150 -0.00003 0.00000 0.00249 0.00249 1.91398 A48 1.91860 0.00001 0.00000 -0.00194 -0.00194 1.91666 A49 1.91427 0.00001 0.00000 -0.00132 -0.00132 1.91295 A50 1.94071 -0.00040 0.00000 -0.00211 -0.00212 1.93859 A51 1.91714 0.00023 0.00000 0.00209 0.00209 1.91923 A52 1.91101 0.00021 0.00000 -0.00027 -0.00026 1.91075 A53 1.85696 -0.00007 0.00000 -0.00022 -0.00022 1.85675 A54 1.92189 0.00004 0.00000 0.00190 0.00190 1.92379 A55 1.93869 -0.00020 0.00000 -0.00200 -0.00200 1.93669 A56 1.91550 -0.00005 0.00000 -0.00145 -0.00146 1.91404 A57 1.91749 0.00017 0.00000 0.00200 0.00200 1.91949 A58 1.91224 0.00013 0.00000 -0.00021 -0.00022 1.91202 A59 1.92248 -0.00001 0.00000 0.00174 0.00174 1.92422 A60 1.85564 -0.00003 0.00000 0.00001 0.00001 1.85565 D1 -1.45573 0.00014 0.00000 0.00051 0.00053 -1.45519 D2 1.37761 -0.00040 0.00000 -0.00636 -0.00636 1.37125 D3 2.31978 -0.00005 0.00000 -0.01544 -0.01542 2.30436 D4 -1.13007 -0.00059 0.00000 -0.02231 -0.02231 -1.15238 D5 -0.73952 0.00008 0.00000 -0.00023 -0.00023 -0.73975 D6 1.35166 0.00010 0.00000 0.00223 0.00223 1.35389 D7 -2.83865 0.00000 0.00000 0.00001 0.00000 -2.83865 D8 1.79601 0.00020 0.00000 0.01406 0.01408 1.81008 D9 -2.39599 0.00022 0.00000 0.01651 0.01653 -2.37946 D10 -0.30312 0.00013 0.00000 0.01429 0.01430 -0.28881 D11 -0.71104 -0.00068 0.00000 -0.02925 -0.02922 -0.74026 D12 2.56066 -0.00055 0.00000 -0.02628 -0.02624 2.53441 D13 2.64063 -0.00042 0.00000 -0.01763 -0.01764 2.62298 D14 -0.37087 -0.00028 0.00000 -0.01466 -0.01466 -0.38553 D15 2.10187 0.00007 0.00000 0.01389 0.01388 2.11575 D16 -2.16827 0.00008 0.00000 0.01379 0.01379 -2.15449 D17 -0.02842 0.00009 0.00000 0.01004 0.01005 -0.01837 D18 -0.84668 0.00037 0.00000 0.02565 0.02567 -0.82101 D19 1.16636 0.00038 0.00000 0.02556 0.02558 1.19194 D20 -2.97696 0.00038 0.00000 0.02181 0.02184 -2.95513 D21 -0.39235 -0.00040 0.00000 0.00367 0.00367 -0.38868 D22 -3.13786 -0.00019 0.00000 0.00757 0.00758 -3.13028 D23 2.61253 -0.00042 0.00000 0.00078 0.00077 2.61330 D24 -0.13298 -0.00021 0.00000 0.00468 0.00468 -0.12829 D25 2.13435 0.00026 0.00000 0.01120 0.01120 2.14555 D26 -2.12789 0.00022 0.00000 0.01129 0.01129 -2.11660 D27 0.01146 0.00021 0.00000 0.00801 0.00801 0.01947 D28 -0.84996 0.00019 0.00000 0.01390 0.01390 -0.83606 D29 1.17099 0.00014 0.00000 0.01399 0.01399 1.18497 D30 -2.97285 0.00013 0.00000 0.01071 0.01071 -2.96214 D31 1.42116 0.00015 0.00000 0.00764 0.00764 1.42879 D32 -2.77077 0.00005 0.00000 0.00599 0.00598 -2.76479 D33 -0.66988 0.00017 0.00000 0.00502 0.00502 -0.66486 D34 -2.14203 0.00019 0.00000 0.00435 0.00436 -2.13766 D35 -0.05077 0.00009 0.00000 0.00270 0.00271 -0.04806 D36 2.05012 0.00021 0.00000 0.00173 0.00175 2.05187 D37 -2.53656 -0.00005 0.00000 0.00087 0.00087 -2.53569 D38 1.72494 -0.00004 0.00000 0.00128 0.00128 1.72622 D39 -0.39756 0.00000 0.00000 0.00023 0.00023 -0.39732 D40 1.62384 -0.00005 0.00000 -0.00171 -0.00171 1.62213 D41 -0.39785 -0.00005 0.00000 -0.00130 -0.00130 -0.39915 D42 -2.52034 0.00000 0.00000 -0.00235 -0.00235 -2.52269 D43 -0.43181 0.00001 0.00000 -0.00028 -0.00028 -0.43208 D44 -2.45350 0.00001 0.00000 0.00013 0.00013 -2.45336 D45 1.70719 0.00006 0.00000 -0.00091 -0.00091 1.70628 D46 0.70066 0.00007 0.00000 0.00156 0.00156 0.70222 D47 -1.41661 0.00007 0.00000 0.00411 0.00410 -1.41251 D48 2.83217 0.00004 0.00000 0.00378 0.00378 2.83595 D49 -1.41696 0.00004 0.00000 -0.00075 -0.00076 -1.41772 D50 2.74895 0.00003 0.00000 0.00179 0.00179 2.75074 D51 0.71455 0.00000 0.00000 0.00146 0.00147 0.71601 D52 2.83430 0.00009 0.00000 -0.00035 -0.00035 2.83395 D53 0.71703 0.00009 0.00000 0.00220 0.00220 0.71923 D54 -1.31737 0.00006 0.00000 0.00187 0.00187 -1.31550 D55 3.06298 -0.00011 0.00000 -0.00872 -0.00872 3.05426 D56 -1.19826 -0.00009 0.00000 -0.00940 -0.00940 -1.20766 D57 0.91399 -0.00010 0.00000 -0.00580 -0.00580 0.90819 D58 -1.07801 -0.00005 0.00000 -0.00975 -0.00975 -1.08777 D59 0.94393 -0.00004 0.00000 -0.01043 -0.01043 0.93349 D60 3.05617 -0.00004 0.00000 -0.00683 -0.00683 3.04934 D61 0.94354 -0.00005 0.00000 -0.01029 -0.01029 0.93325 D62 2.96548 -0.00003 0.00000 -0.01097 -0.01097 2.95451 D63 -1.20546 -0.00004 0.00000 -0.00737 -0.00737 -1.21282 D64 -0.29376 -0.00012 0.00000 0.00409 0.00409 -0.28967 D65 -2.43539 -0.00005 0.00000 0.00347 0.00347 -2.43192 D66 1.80693 0.00000 0.00000 0.00510 0.00511 1.81204 D67 -2.44036 -0.00006 0.00000 0.00709 0.00709 -2.43327 D68 1.70119 0.00001 0.00000 0.00647 0.00647 1.70767 D69 -0.33967 0.00006 0.00000 0.00811 0.00811 -0.33156 D70 1.82264 -0.00008 0.00000 0.00760 0.00760 1.83024 D71 -0.31899 0.00000 0.00000 0.00698 0.00698 -0.31201 D72 -2.35985 0.00005 0.00000 0.00861 0.00861 -2.35124 D73 -1.38207 0.00010 0.00000 0.00207 0.00207 -1.38000 D74 0.73416 0.00011 0.00000 -0.00053 -0.00052 0.73363 D75 2.86604 0.00004 0.00000 0.00189 0.00189 2.86792 D76 2.77226 0.00007 0.00000 -0.00138 -0.00137 2.77088 D77 -1.39470 0.00009 0.00000 -0.00398 -0.00397 -1.39867 D78 0.73717 0.00002 0.00000 -0.00156 -0.00156 0.73562 D79 0.75276 0.00010 0.00000 -0.00110 -0.00110 0.75166 D80 2.86898 0.00011 0.00000 -0.00370 -0.00369 2.86529 D81 -1.28232 0.00004 0.00000 -0.00128 -0.00128 -1.28361 D82 -1.09181 0.00011 0.00000 -0.00445 -0.00445 -1.09626 D83 1.02737 0.00000 0.00000 -0.00772 -0.00772 1.01965 D84 3.06276 0.00004 0.00000 -0.00682 -0.00682 3.05594 D85 1.02632 0.00001 0.00000 -0.00766 -0.00766 1.01866 D86 -3.13768 -0.00010 0.00000 -0.01093 -0.01093 3.13457 D87 -1.10229 -0.00006 0.00000 -0.01003 -0.01003 -1.11232 D88 3.06225 0.00007 0.00000 -0.00698 -0.00697 3.05528 D89 -1.10175 -0.00004 0.00000 -0.01025 -0.01025 -1.11199 D90 0.93364 0.00000 0.00000 -0.00935 -0.00935 0.92430 Item Value Threshold Converged? Maximum Force 0.002428 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.045368 0.001800 NO RMS Displacement 0.014699 0.001200 NO Predicted change in Energy=-9.754755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204175 -0.977034 -0.911733 2 6 0 -1.090419 -0.737315 -0.995259 3 6 0 -0.515832 0.470384 -0.570525 4 6 0 0.852710 0.410499 -0.826316 5 1 0 -0.823310 -1.226742 -1.927234 6 6 0 1.984198 1.340550 -0.601708 7 1 0 2.524195 1.589701 -1.533096 8 1 0 1.637500 2.297249 -0.172492 9 6 0 -1.256311 1.521854 0.189163 10 1 0 -0.731133 1.722688 1.145795 11 1 0 -1.236261 2.475561 -0.374928 12 6 0 2.939372 0.597866 0.387100 13 1 0 3.406531 1.335829 1.061694 14 1 0 3.758193 0.139302 -0.197735 15 6 0 2.263811 -0.504785 1.242332 16 1 0 3.039492 -1.020763 1.833342 17 1 0 1.582114 -0.017524 1.964197 18 6 0 1.439152 -1.568628 0.442488 19 1 0 0.508849 -1.796199 0.992253 20 1 0 1.996609 -2.518021 0.366938 21 1 0 1.804656 -1.352604 -1.727391 22 6 0 -2.311492 -1.277577 -0.319021 23 1 0 -3.128031 -1.389006 -1.063039 24 1 0 -2.103185 -2.302091 0.052936 25 6 0 -2.787320 -0.387601 0.842547 26 1 0 -2.160738 -0.575942 1.735570 27 6 0 -2.709351 1.099710 0.466571 28 1 0 -3.329789 1.288019 -0.430686 29 1 0 -3.820862 -0.656469 1.124767 30 1 0 -3.135209 1.721094 1.274433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308593 0.000000 3 C 2.273734 1.403241 0.000000 4 C 1.433901 2.263133 1.393529 0.000000 5 H 2.281291 1.086032 2.194411 2.588749 0.000000 6 C 2.464903 3.731712 2.647322 1.481793 4.028661 7 H 2.952402 4.332402 3.379524 2.164236 4.392435 8 H 3.384550 4.162579 2.851790 2.145508 4.642544 9 C 3.675650 2.556211 1.493661 2.591193 3.495913 10 H 3.907345 3.280978 2.135504 2.849495 4.260416 11 H 4.261960 3.275462 2.139629 2.971874 4.035745 12 C 2.679214 4.464621 3.587720 2.421083 4.779447 13 H 3.754214 5.362046 4.335674 3.307993 5.778582 14 H 2.877326 4.991346 4.303008 2.985045 5.084035 15 C 2.446599 4.038780 3.458876 2.666131 4.483044 16 H 3.302384 5.013730 4.543393 3.728847 5.394960 17 H 3.055237 4.052025 3.326296 2.915852 4.731966 18 C 1.496366 3.026041 3.000954 2.422956 3.294116 19 H 2.186247 2.762082 2.937626 2.880095 3.259192 20 H 2.153507 3.815263 4.015191 3.362824 3.857793 21 H 1.080244 3.048944 3.169588 2.196968 2.638557 22 C 3.577925 1.496730 2.518535 3.622033 2.191717 23 H 4.354380 2.140364 3.243992 4.374992 2.466760 24 H 3.691204 2.138441 3.254997 4.107133 2.591434 25 C 4.399654 2.525728 2.809371 4.083122 3.497597 26 H 4.300200 2.937524 3.019700 4.076419 3.953276 27 C 4.639857 2.851762 2.506620 3.851604 3.834036 28 H 5.091042 3.071726 2.933673 4.291837 3.853067 29 H 5.431491 3.457798 3.881628 5.175657 4.315698 30 H 5.557830 3.921281 3.439372 4.694071 4.928011 6 7 8 9 10 6 C 0.000000 7 H 1.105060 0.000000 8 H 1.104400 1.771467 0.000000 9 C 3.340547 4.154878 3.017644 0.000000 10 H 3.251588 4.217974 2.770997 1.109636 0.000000 11 H 3.422140 4.033254 2.886395 1.108223 1.770472 12 C 1.562586 2.200741 2.212672 4.300778 3.913240 13 H 2.188597 2.752435 2.361571 4.747422 4.156560 14 H 2.180194 2.325854 3.025676 5.215975 4.946335 15 C 2.623724 3.486785 3.200842 4.196152 3.733718 16 H 3.552310 4.291032 4.122882 5.255678 4.713476 17 H 2.930853 3.962543 3.150663 3.684709 3.008193 18 C 3.138588 3.880115 3.919508 4.108621 4.004689 19 H 3.815306 4.680099 4.403044 3.843204 3.734126 20 H 3.978316 4.556518 4.858680 5.189767 5.102040 21 H 2.924462 3.035235 3.970778 4.615756 4.913537 22 C 5.038597 5.751447 5.328733 3.034546 3.693889 23 H 5.813622 6.406350 6.090307 3.680278 4.506297 24 H 5.513990 6.250935 5.932745 3.918967 4.390412 25 C 5.276340 6.145372 5.274253 2.533163 2.961956 26 H 5.129942 6.109238 5.130549 2.758643 2.770434 27 C 4.819609 5.623946 4.553857 1.538338 2.182383 28 H 5.316999 5.964517 5.075349 2.176741 3.070382 29 H 6.377110 7.236662 6.340430 3.492473 3.899648 30 H 5.465624 6.318888 5.020388 2.178936 2.407515 11 12 13 14 15 11 H 0.000000 12 C 4.641372 0.000000 13 H 4.991832 1.103587 0.000000 14 H 5.516709 1.105794 1.772429 0.000000 15 C 4.873243 1.550369 2.174005 2.172974 0.000000 16 H 5.948344 2.172924 2.506728 2.446948 1.103271 17 H 4.430599 2.169813 2.444294 3.071459 1.105995 18 C 4.917465 2.635796 3.562284 2.950400 1.565751 19 H 4.812747 3.464852 4.267432 3.964905 2.193212 20 H 5.994804 3.255451 4.162058 3.237808 2.211522 21 H 5.072592 3.092408 4.191977 2.895157 3.122318 22 C 3.904523 5.620273 6.436773 6.234046 4.895756 23 H 4.357427 6.547056 7.391868 7.106656 5.930307 24 H 4.874483 5.826559 6.678998 6.354446 4.869869 25 C 3.476453 5.828685 6.432886 6.648575 5.068282 26 H 3.823680 5.404379 5.924817 6.267613 4.452525 27 C 2.184281 5.671528 6.149304 6.572124 5.282855 28 H 2.407535 6.359832 6.899818 7.184240 6.107496 29 H 4.328841 6.915076 7.497229 7.734620 6.087699 30 H 2.625950 6.240956 6.556527 7.224149 5.839947 16 17 18 19 20 16 H 0.000000 17 H 1.774137 0.000000 18 C 2.189913 2.177604 0.000000 19 H 2.777208 2.293525 1.104307 0.000000 20 H 2.340881 2.995918 1.103546 1.767901 0.000000 21 H 3.783352 3.931893 2.211025 3.045054 2.404424 22 C 5.773356 4.686255 3.838220 3.153210 4.535303 23 H 6.823706 5.764597 4.812279 4.197253 5.438883 24 H 5.590954 4.738522 3.638388 2.821518 4.117466 25 C 5.944266 4.526257 4.406578 3.587658 5.258409 26 H 5.220135 3.791179 3.951795 3.027910 4.788356 27 C 6.278030 4.680573 4.932614 4.361128 5.936662 28 H 7.143111 5.618424 5.627225 5.125651 6.594897 29 H 6.906464 5.505002 5.381941 4.479168 6.154888 30 H 6.779166 5.074613 5.695540 5.072488 6.717827 21 22 23 24 25 21 H 0.000000 22 C 4.351070 0.000000 23 H 4.977358 1.110277 0.000000 24 H 4.397989 1.109672 1.769021 0.000000 25 C 5.349958 1.538737 2.179485 2.181009 0.000000 26 H 5.321620 2.176318 3.070658 2.411257 1.107053 27 C 5.586016 2.535141 2.951052 3.480055 1.536076 28 H 5.917505 2.762550 2.758087 3.824571 2.173269 29 H 6.345539 2.179105 2.408967 2.609083 1.104604 30 H 6.546818 3.494229 3.890572 4.329336 2.180400 26 27 28 29 30 26 H 0.000000 27 C 2.172359 0.000000 28 H 3.087669 1.107011 0.000000 29 H 1.770757 2.180102 2.538035 0.000000 30 H 2.537443 1.104588 1.769985 2.478977 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 6 0 1.207643 -0.992188 -0.890460 2 6 0 -1.085947 -0.748706 -0.989266 3 6 0 -0.510482 0.465133 -0.583659 4 6 0 0.859110 0.397471 -0.831783 5 1 0 -0.815601 -1.255503 -1.910969 6 6 0 1.991750 1.328806 -0.618592 7 1 0 2.536750 1.559844 -1.551734 8 1 0 1.645320 2.293901 -0.208377 9 6 0 -1.252025 1.531864 0.153378 10 1 0 -0.730904 1.748727 1.108729 11 1 0 -1.227014 2.475179 -0.427732 12 6 0 2.940443 0.601893 0.388014 13 1 0 3.406171 1.350836 1.051404 14 1 0 3.760922 0.130947 -0.184528 15 6 0 2.258193 -0.483566 1.259770 16 1 0 3.029824 -0.990579 1.863698 17 1 0 1.574255 0.018231 1.969456 18 6 0 1.434781 -1.559769 0.475326 19 1 0 0.501341 -1.775220 1.024656 20 1 0 1.990309 -2.511659 0.419591 21 1 0 1.811079 -1.383817 -1.696326 22 6 0 -2.311504 -1.273839 -0.309231 23 1 0 -3.124774 -1.396798 -1.055012 24 1 0 -2.107420 -2.291947 0.082148 25 6 0 -2.790691 -0.361930 0.833796 26 1 0 -2.168800 -0.535562 1.733057 27 6 0 -2.707372 1.118163 0.431412 28 1 0 -3.323099 1.291672 -0.472053 29 1 0 -3.826201 -0.623264 1.115879 30 1 0 -3.135559 1.755021 1.225882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335193 0.6663808 0.5961859 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5459356680 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_TS+pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000344 -0.000604 -0.000992 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903694826616E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0021 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 6 -0.000153982 -0.000013358 -0.000100893 2 6 -0.000033422 -0.000279423 -0.000183059 3 6 -0.000158563 0.000215408 0.000369793 4 6 0.000340012 0.000039254 0.000040726 5 1 0.000021723 -0.000001827 0.000016291 6 6 0.000062031 0.000027091 -0.000107811 7 1 0.000002712 0.000031420 0.000014212 8 1 -0.000024724 -0.000020439 0.000024633 9 6 -0.000017012 0.000073756 -0.000003079 10 1 -0.000002722 0.000038427 -0.000011147 11 1 -0.000012599 -0.000019190 -0.000040948 12 6 0.000025173 0.000015415 0.000051079 13 1 0.000043743 -0.000012827 -0.000019272 14 1 -0.000037904 -0.000029493 -0.000029691 15 6 -0.000006603 0.000009523 -0.000022986 16 1 -0.000021557 0.000012188 0.000034014 17 1 -0.000026426 0.000013877 -0.000037177 18 6 -0.000069500 -0.000046126 0.000034058 19 1 0.000019955 -0.000024919 0.000006886 20 1 0.000027515 0.000020106 -0.000025693 21 1 0.000000982 -0.000005306 0.000012570 22 6 -0.000016847 -0.000018053 -0.000036472 23 1 -0.000003310 -0.000034089 0.000014925 24 1 0.000037795 0.000011942 0.000016250 25 6 -0.000020788 -0.000020554 -0.000017057 26 1 0.000002282 -0.000010439 0.000001164 27 6 0.000021937 0.000015952 -0.000008653 28 1 -0.000000621 0.000015777 0.000000864 29 1 -0.000001886 0.000006171 -0.000001922 30 1 0.000002608 -0.000010264 0.000008396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369793 RMS 0.000077168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337122 RMS 0.000055849 Search for a saddle point. Step number 4 out of a maximum of 180 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 --- -0.32365 0.00107 0.00116 0.00191 0.00270 Eigenvalues --- 0.00589 0.00816 0.01232 0.01390 0.01947 Eigenvalues --- 0.02087 0.02624 0.02886 0.03039 0.03046 Eigenvalues --- 0.03066 0.03112 0.03200 0.03332 0.03372 Eigenvalues --- 0.03420 0.03476 0.03908 0.04088 0.04371 Eigenvalues --- 0.04561 0.04705 0.05700 0.05973 0.06440 Eigenvalues --- 0.06566 0.06666 0.06824 0.06868 0.07072 Eigenvalues --- 0.07142 0.07361 0.07467 0.07599 0.07835 Eigenvalues --- 0.08334 0.09209 0.09514 0.09615 0.09836 Eigenvalues --- 0.10184 0.11667 0.13185 0.14664 0.15540 Eigenvalues --- 0.15887 0.16641 0.17545 0.24084 0.24410 Eigenvalues --- 0.24515 0.24746 0.25267 0.25374 0.25383 Eigenvalues --- 0.25399 0.25442 0.25448 0.25472 0.25543 Eigenvalues --- 0.26115 0.26278 0.26885 0.27046 0.27405 Eigenvalues --- 0.27571 0.30297 0.31423 0.32287 0.33089 Eigenvalues --- 0.34037 0.35741 0.36070 0.38636 0.40930 Eigenvalues --- 0.42330 0.43624 0.49893 0.58581 Eigenvectors required to have negative eigenvalues: A10 A7 R7 A12 A9 1 0.44254 0.40758 0.33470 -0.32768 -0.30028 R4 D1 R1 D11 A11 1 -0.21031 0.20587 -0.15784 0.14190 -0.12426 RFO step: Lambda0=6.704936184D-07 Lambda=-1.03894135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00544480 RMS(Int)= 0.00001521 Iteration 2 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70968 -0.00002 0.00000 -0.00039 -0.00039 2.70929 R2 2.82772 -0.00002 0.00000 0.00040 0.00040 2.82813 R3 2.04137 -0.00001 0.00000 -0.00005 -0.00005 2.04132 R4 2.65174 0.00026 0.00000 0.00056 0.00056 2.65230 R5 2.05230 -0.00001 0.00000 -0.00016 -0.00016 2.05214 R6 2.82841 -0.00003 0.00000 -0.00021 -0.00021 2.82820 R7 2.63339 0.00020 0.00000 0.00151 0.00151 2.63490 R8 2.82261 0.00000 0.00000 -0.00013 -0.00013 2.82248 R9 2.80018 0.00001 0.00000 0.00047 0.00048 2.80066 R10 2.08826 0.00000 0.00000 -0.00035 -0.00035 2.08791 R11 2.08701 0.00000 0.00000 0.00008 0.00008 2.08710 R12 2.95286 0.00002 0.00000 0.00031 0.00031 2.95317 R13 2.09691 0.00000 0.00000 -0.00031 -0.00031 2.09660 R14 2.09424 0.00000 0.00000 0.00026 0.00026 2.09450 R15 2.90704 0.00003 0.00000 0.00005 0.00005 2.90709 R16 2.08548 0.00000 0.00000 -0.00030 -0.00030 2.08518 R17 2.08965 0.00000 0.00000 0.00004 0.00004 2.08969 R18 2.92977 0.00004 0.00000 0.00005 0.00004 2.92982 R19 2.08488 0.00000 0.00000 -0.00023 -0.00023 2.08465 R20 2.09003 0.00000 0.00000 0.00006 0.00006 2.09009 R21 2.95884 0.00001 0.00000 0.00011 0.00011 2.95895 R22 2.08684 -0.00001 0.00000 -0.00034 -0.00034 2.08649 R23 2.08540 0.00000 0.00000 0.00012 0.00012 2.08552 R24 2.09812 0.00000 0.00000 -0.00034 -0.00034 2.09778 R25 2.09698 0.00000 0.00000 0.00034 0.00034 2.09731 R26 2.90779 0.00004 0.00000 0.00012 0.00012 2.90791 R27 2.09203 0.00000 0.00000 0.00009 0.00009 2.09212 R28 2.90276 0.00007 0.00000 0.00006 0.00006 2.90282 R29 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 R30 2.09195 0.00000 0.00000 0.00006 0.00006 2.09201 R31 2.08737 0.00000 0.00000 0.00002 0.00002 2.08739 A1 1.94674 -0.00003 0.00000 0.00063 0.00063 1.94737 A2 2.11491 0.00001 0.00000 0.00010 0.00011 2.11501 A3 2.04721 0.00001 0.00000 -0.00030 -0.00030 2.04691 A4 2.14944 0.00002 0.00000 0.00048 0.00047 2.14992 A5 2.10362 -0.00005 0.00000 -0.00031 -0.00032 2.10330 A6 2.01053 0.00004 0.00000 0.00070 0.00070 2.01123 A7 1.88555 -0.00034 0.00000 0.00028 0.00027 1.88583 A8 2.16134 0.00007 0.00000 -0.00040 -0.00041 2.16093 A9 2.22745 0.00027 0.00000 0.00117 0.00116 2.22861 A10 1.86840 -0.00030 0.00000 0.00028 0.00028 1.86868 A11 2.01443 0.00010 0.00000 -0.00005 -0.00005 2.01437 A12 2.33936 0.00023 0.00000 -0.00087 -0.00087 2.33849 A13 1.96806 0.00003 0.00000 0.00135 0.00135 1.96941 A14 1.94218 0.00002 0.00000 -0.00078 -0.00078 1.94141 A15 1.83835 -0.00008 0.00000 -0.00125 -0.00126 1.83709 A16 1.86048 -0.00001 0.00000 0.00027 0.00027 1.86075 A17 1.91963 0.00004 0.00000 0.00077 0.00077 1.92040 A18 1.93659 0.00001 0.00000 -0.00035 -0.00035 1.93624 A19 1.90843 0.00002 0.00000 0.00141 0.00141 1.90984 A20 1.91554 0.00002 0.00000 -0.00137 -0.00137 1.91417 A21 1.94636 -0.00007 0.00000 -0.00031 -0.00031 1.94605 A22 1.84887 -0.00001 0.00000 0.00015 0.00015 1.84901 A23 1.91904 0.00002 0.00000 0.00076 0.00076 1.91980 A24 1.92307 0.00002 0.00000 -0.00060 -0.00060 1.92247 A25 1.90472 0.00000 0.00000 0.00091 0.00092 1.90563 A26 1.89132 0.00001 0.00000 0.00001 0.00001 1.89133 A27 2.00507 -0.00002 0.00000 -0.00225 -0.00227 2.00280 A28 1.86204 0.00000 0.00000 0.00024 0.00024 1.86228 A29 1.89953 0.00001 0.00000 0.00129 0.00130 1.90083 A30 1.89597 0.00001 0.00000 -0.00004 -0.00004 1.89592 A31 1.89839 -0.00001 0.00000 0.00111 0.00112 1.89951 A32 1.89155 -0.00003 0.00000 0.00001 0.00001 1.89156 A33 2.01633 0.00006 0.00000 -0.00200 -0.00202 2.01431 A34 1.86477 0.00001 0.00000 0.00021 0.00020 1.86498 A35 1.90306 -0.00003 0.00000 0.00070 0.00071 1.90377 A36 1.88402 -0.00001 0.00000 0.00011 0.00011 1.88413 A37 1.85084 -0.00005 0.00000 -0.00096 -0.00097 1.84987 A38 1.98202 0.00003 0.00000 0.00130 0.00131 1.98333 A39 1.93638 0.00000 0.00000 -0.00100 -0.00100 1.93538 A40 1.90646 0.00001 0.00000 0.00072 0.00072 1.90719 A41 1.93205 0.00001 0.00000 -0.00038 -0.00037 1.93168 A42 1.85704 0.00000 0.00000 0.00031 0.00031 1.85735 A43 1.91076 0.00001 0.00000 0.00134 0.00134 1.91210 A44 1.90875 0.00000 0.00000 -0.00138 -0.00138 1.90737 A45 1.96554 -0.00002 0.00000 0.00002 0.00002 1.96556 A46 1.84421 0.00000 0.00000 0.00004 0.00004 1.84424 A47 1.91398 0.00001 0.00000 0.00079 0.00079 1.91477 A48 1.91666 0.00000 0.00000 -0.00081 -0.00081 1.91585 A49 1.91295 0.00000 0.00000 -0.00053 -0.00053 1.91242 A50 1.93859 0.00005 0.00000 0.00109 0.00109 1.93967 A51 1.91923 -0.00003 0.00000 0.00001 0.00001 1.91924 A52 1.91075 -0.00003 0.00000 -0.00029 -0.00029 1.91046 A53 1.85675 0.00001 0.00000 0.00001 0.00001 1.85675 A54 1.92379 0.00000 0.00000 -0.00034 -0.00034 1.92345 A55 1.93669 0.00002 0.00000 0.00086 0.00086 1.93755 A56 1.91404 0.00001 0.00000 -0.00040 -0.00040 1.91364 A57 1.91949 -0.00002 0.00000 0.00004 0.00004 1.91953 A58 1.91202 -0.00002 0.00000 -0.00015 -0.00015 1.91188 A59 1.92422 0.00000 0.00000 -0.00041 -0.00041 1.92381 A60 1.85565 0.00000 0.00000 0.00001 0.00001 1.85566 D1 -1.45519 -0.00004 0.00000 0.00155 0.00154 -1.45365 D2 1.37125 0.00006 0.00000 -0.00022 -0.00022 1.37103 D3 2.30436 -0.00003 0.00000 0.00095 0.00096 2.30531 D4 -1.15238 0.00007 0.00000 -0.00081 -0.00081 -1.15320 D5 -0.73975 0.00002 0.00000 0.00524 0.00524 -0.73451 D6 1.35389 0.00001 0.00000 0.00625 0.00625 1.36014 D7 -2.83865 0.00003 0.00000 0.00683 0.00683 -2.83182 D8 1.81008 0.00001 0.00000 0.00594 0.00594 1.81603 D9 -2.37946 0.00000 0.00000 0.00695 0.00695 -2.37251 D10 -0.28881 0.00002 0.00000 0.00753 0.00754 -0.28128 D11 -0.74026 0.00004 0.00000 0.00448 0.00448 -0.73578 D12 2.53441 0.00000 0.00000 -0.00354 -0.00354 2.53088 D13 2.62298 0.00002 0.00000 -0.00041 -0.00042 2.62257 D14 -0.38553 -0.00002 0.00000 -0.00844 -0.00844 -0.39396 D15 2.11575 0.00002 0.00000 0.00952 0.00952 2.12528 D16 -2.15449 0.00002 0.00000 0.00954 0.00954 -2.14494 D17 -0.01837 0.00002 0.00000 0.00754 0.00753 -0.01083 D18 -0.82101 0.00000 0.00000 0.00501 0.00501 -0.81600 D19 1.19194 0.00000 0.00000 0.00503 0.00503 1.19697 D20 -2.95513 0.00000 0.00000 0.00303 0.00302 -2.95211 D21 -0.38868 0.00009 0.00000 -0.00030 -0.00030 -0.38898 D22 -3.13028 0.00003 0.00000 0.00164 0.00164 -3.12863 D23 2.61330 0.00011 0.00000 0.00796 0.00796 2.62126 D24 -0.12829 0.00005 0.00000 0.00990 0.00990 -0.11839 D25 2.14555 0.00001 0.00000 0.00715 0.00715 2.15271 D26 -2.11660 0.00002 0.00000 0.00736 0.00736 -2.10924 D27 0.01947 0.00001 0.00000 0.00544 0.00544 0.02491 D28 -0.83606 0.00001 0.00000 -0.00238 -0.00238 -0.83844 D29 1.18497 0.00002 0.00000 -0.00218 -0.00218 1.18280 D30 -2.96214 0.00001 0.00000 -0.00410 -0.00410 -2.96624 D31 1.42879 -0.00001 0.00000 0.00169 0.00169 1.43048 D32 -2.76479 0.00001 0.00000 0.00241 0.00242 -2.76237 D33 -0.66486 -0.00002 0.00000 0.00080 0.00081 -0.66406 D34 -2.13766 -0.00001 0.00000 -0.00034 -0.00034 -2.13801 D35 -0.04806 0.00001 0.00000 0.00038 0.00038 -0.04767 D36 2.05187 -0.00002 0.00000 -0.00123 -0.00123 2.05064 D37 -2.53569 -0.00001 0.00000 -0.00597 -0.00597 -2.54166 D38 1.72622 -0.00001 0.00000 -0.00676 -0.00675 1.71946 D39 -0.39732 -0.00001 0.00000 -0.00518 -0.00517 -0.40250 D40 1.62213 -0.00001 0.00000 -0.00726 -0.00726 1.61487 D41 -0.39915 -0.00002 0.00000 -0.00804 -0.00804 -0.40719 D42 -2.52269 -0.00002 0.00000 -0.00646 -0.00646 -2.52915 D43 -0.43208 -0.00003 0.00000 -0.00786 -0.00786 -0.43994 D44 -2.45336 -0.00003 0.00000 -0.00864 -0.00864 -2.46200 D45 1.70628 -0.00003 0.00000 -0.00706 -0.00706 1.69922 D46 0.70222 -0.00002 0.00000 -0.00245 -0.00245 0.69976 D47 -1.41251 -0.00002 0.00000 -0.00256 -0.00256 -1.41507 D48 2.83595 -0.00001 0.00000 -0.00236 -0.00236 2.83358 D49 -1.41772 -0.00002 0.00000 -0.00455 -0.00455 -1.42227 D50 2.75074 -0.00002 0.00000 -0.00466 -0.00466 2.74608 D51 0.71601 -0.00001 0.00000 -0.00446 -0.00446 0.71155 D52 2.83395 -0.00003 0.00000 -0.00483 -0.00483 2.82912 D53 0.71923 -0.00003 0.00000 -0.00494 -0.00494 0.71429 D54 -1.31550 -0.00002 0.00000 -0.00474 -0.00474 -1.32024 D55 3.05426 0.00002 0.00000 0.01123 0.01123 3.06549 D56 -1.20766 0.00002 0.00000 0.01207 0.01208 -1.19558 D57 0.90819 0.00002 0.00000 0.01086 0.01086 0.91905 D58 -1.08777 0.00002 0.00000 0.01183 0.01183 -1.07594 D59 0.93349 0.00001 0.00000 0.01267 0.01267 0.94617 D60 3.04934 0.00002 0.00000 0.01146 0.01146 3.06081 D61 0.93325 0.00003 0.00000 0.01279 0.01279 0.94604 D62 2.95451 0.00002 0.00000 0.01363 0.01364 2.96815 D63 -1.21282 0.00003 0.00000 0.01242 0.01242 -1.20040 D64 -0.28967 0.00001 0.00000 -0.00974 -0.00974 -0.29941 D65 -2.43192 0.00000 0.00000 -0.01114 -0.01114 -2.44306 D66 1.81204 -0.00001 0.00000 -0.01173 -0.01173 1.80031 D67 -2.43327 -0.00001 0.00000 -0.01032 -0.01032 -2.44359 D68 1.70767 -0.00002 0.00000 -0.01172 -0.01172 1.69595 D69 -0.33156 -0.00003 0.00000 -0.01231 -0.01231 -0.34387 D70 1.83024 0.00000 0.00000 -0.01099 -0.01099 1.81924 D71 -0.31201 -0.00001 0.00000 -0.01239 -0.01239 -0.32440 D72 -2.35124 -0.00002 0.00000 -0.01298 -0.01299 -2.36423 D73 -1.38000 -0.00002 0.00000 -0.00469 -0.00469 -1.38469 D74 0.73363 -0.00002 0.00000 -0.00471 -0.00471 0.72892 D75 2.86792 -0.00001 0.00000 -0.00440 -0.00440 2.86352 D76 2.77088 -0.00002 0.00000 -0.00699 -0.00699 2.76389 D77 -1.39867 -0.00002 0.00000 -0.00701 -0.00701 -1.40568 D78 0.73562 -0.00001 0.00000 -0.00670 -0.00670 0.72892 D79 0.75166 -0.00002 0.00000 -0.00703 -0.00703 0.74463 D80 2.86529 -0.00003 0.00000 -0.00704 -0.00704 2.85825 D81 -1.28361 -0.00002 0.00000 -0.00673 -0.00673 -1.29034 D82 -1.09626 -0.00003 0.00000 0.00206 0.00206 -1.09421 D83 1.01965 -0.00001 0.00000 0.00202 0.00202 1.02166 D84 3.05594 -0.00002 0.00000 0.00170 0.00170 3.05764 D85 1.01866 -0.00002 0.00000 0.00190 0.00190 1.02056 D86 3.13457 0.00000 0.00000 0.00186 0.00186 3.13643 D87 -1.11232 -0.00001 0.00000 0.00155 0.00155 -1.11078 D88 3.05528 -0.00002 0.00000 0.00154 0.00154 3.05682 D89 -1.11199 -0.00001 0.00000 0.00150 0.00150 -1.11049 D90 0.92430 -0.00001 0.00000 0.00118 0.00119 0.92548 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.020912 0.001800 NO RMS Displacement 0.005445 0.001200 NO Predicted change in Energy=-4.883272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205829 -0.975527 -0.914538 2 6 0 -1.090664 -0.736726 -0.993056 3 6 0 -0.515134 0.470281 -0.566662 4 6 0 0.853695 0.411398 -0.825498 5 1 0 -0.822929 -1.226392 -1.924625 6 6 0 1.984994 1.341584 -0.598840 7 1 0 2.524364 1.595542 -1.529074 8 1 0 1.637446 2.295839 -0.164783 9 6 0 -1.257211 1.523847 0.188411 10 1 0 -0.733439 1.730789 1.144321 11 1 0 -1.238120 2.474479 -0.381153 12 6 0 2.940308 0.594744 0.386959 13 1 0 3.413083 1.329829 1.060526 14 1 0 3.754945 0.132177 -0.200604 15 6 0 2.260031 -0.505292 1.241862 16 1 0 3.031253 -1.018926 1.840476 17 1 0 1.572352 -0.015984 1.956681 18 6 0 1.442073 -1.571270 0.437878 19 1 0 0.513148 -1.807265 0.986054 20 1 0 2.006087 -2.516534 0.358418 21 1 0 1.805615 -1.348929 -1.731670 22 6 0 -2.309862 -1.278492 -0.314890 23 1 0 -3.126080 -1.397988 -1.057740 24 1 0 -2.095995 -2.300116 0.062352 25 6 0 -2.788851 -0.385659 0.843264 26 1 0 -2.164464 -0.572360 1.738227 27 6 0 -2.710197 1.101190 0.465476 28 1 0 -3.329911 1.288376 -0.432554 29 1 0 -3.823111 -0.653921 1.123431 30 1 0 -3.136946 1.723309 1.272315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310210 0.000000 3 C 2.274443 1.403535 0.000000 4 C 1.433697 2.264243 1.394330 0.000000 5 H 2.280147 1.085944 2.194880 2.588727 0.000000 6 C 2.464907 3.732888 2.647800 1.482045 4.029472 7 H 2.954079 4.335345 3.380976 2.165260 4.395923 8 H 3.383823 4.162339 2.850925 2.145210 4.642909 9 C 3.678306 2.556129 1.493592 2.592582 3.495331 10 H 3.914563 3.283994 2.136352 2.853064 4.262787 11 H 4.261447 3.272309 2.138676 2.971437 4.031270 12 C 2.677324 4.463853 3.586776 2.420252 4.777229 13 H 3.753334 5.363915 4.337909 3.309240 5.778339 14 H 2.869617 4.986271 4.299057 2.980890 5.076898 15 C 2.445920 4.034300 3.453121 2.663096 4.477864 16 H 3.305172 5.009865 4.537501 3.727600 5.392008 17 H 3.049420 4.038820 3.310787 2.905106 4.718792 18 C 1.496580 3.026350 3.001281 2.423485 3.290987 19 H 2.187201 2.763176 2.942024 2.884469 3.254930 20 H 2.153028 3.818909 4.016639 3.361911 3.857471 21 H 1.080220 3.051028 3.170590 2.196827 2.638464 22 C 3.579308 1.496617 2.518460 3.622781 2.192015 23 H 4.354816 2.141115 3.247865 4.377948 2.466868 24 H 3.689294 2.137467 3.251135 4.103810 2.592616 25 C 4.404008 2.525700 2.808970 4.085121 3.497555 26 H 4.307968 2.939383 3.019918 4.080411 3.955245 27 C 4.642462 2.850989 2.506323 3.852759 3.833014 28 H 5.092200 3.070737 2.934320 4.292558 3.851661 29 H 5.435714 3.457259 3.881102 5.177426 4.315027 30 H 5.561091 3.920580 3.438868 4.695439 4.927051 6 7 8 9 10 6 C 0.000000 7 H 1.104876 0.000000 8 H 1.104444 1.771533 0.000000 9 C 3.341389 4.153938 3.016580 0.000000 10 H 3.252686 4.216469 2.766610 1.109470 0.000000 11 H 3.423347 4.030699 2.889223 1.108363 1.770550 12 C 1.562752 2.201315 2.212598 4.303698 3.919261 13 H 2.189309 2.750719 2.363777 4.754984 4.166706 14 H 2.180363 2.328219 3.027625 5.216300 4.950755 15 C 2.621980 3.487329 3.195715 4.195016 3.737705 16 H 3.552032 4.294910 4.117211 5.252232 4.713647 17 H 2.923004 3.956492 3.138371 3.674817 3.004632 18 C 3.139151 3.881875 3.918661 4.114379 4.016902 19 H 3.820141 4.685078 4.407259 3.855738 3.754577 20 H 3.975155 4.554163 4.854746 5.196412 5.114919 21 H 2.924780 3.037689 3.970862 4.617408 4.919632 22 C 5.038969 5.753612 5.327252 3.035538 3.697320 23 H 5.817124 6.411778 6.093679 3.685470 4.512544 24 H 5.509413 6.249520 5.925620 3.916905 4.390377 25 C 5.277559 6.146820 5.272447 2.533963 2.965587 26 H 5.132550 6.112296 5.128599 2.760276 2.775797 27 C 4.820309 5.623455 4.552627 1.538367 2.182841 28 H 5.317772 5.963995 5.075561 2.176495 3.069842 29 H 6.378271 7.237838 6.338632 3.492961 3.902992 30 H 5.466370 6.317795 5.018751 2.178999 2.406924 11 12 13 14 15 11 H 0.000000 12 C 4.645714 0.000000 13 H 5.002235 1.103431 0.000000 14 H 5.518122 1.105817 1.772481 0.000000 15 C 4.873426 1.550392 2.174875 2.172979 0.000000 16 H 5.947021 2.173687 2.504150 2.452504 1.103151 17 H 4.423418 2.169866 2.450020 3.072383 1.106025 18 C 4.921619 2.634183 3.562155 2.942578 1.565808 19 H 4.823850 3.466940 4.272766 3.959652 2.193667 20 H 5.998504 3.248636 4.155370 3.222836 2.211346 21 H 5.070174 3.090952 4.189995 2.887512 3.124117 22 C 3.903564 5.618352 6.437950 6.227754 4.889298 23 H 4.360983 6.546694 7.395181 7.101028 5.924127 24 H 4.871284 5.818070 6.672541 6.341821 4.856707 25 C 3.476256 5.830323 6.438485 6.646735 5.066005 26 H 3.825325 5.408027 5.931832 6.268559 4.452756 27 C 2.183968 5.673699 6.156372 6.571203 5.280789 28 H 2.405218 6.361475 6.906445 7.182324 6.104782 29 H 4.328145 6.917036 7.503447 7.732913 6.086110 30 H 2.627499 6.244239 6.565254 7.224912 5.839088 16 17 18 19 20 16 H 0.000000 17 H 1.774201 0.000000 18 C 2.190402 2.177762 0.000000 19 H 2.773513 2.296240 1.104125 0.000000 20 H 2.343137 2.999220 1.103608 1.768010 0.000000 21 H 3.790952 3.928751 2.211004 3.044104 2.402490 22 C 5.765456 4.671781 3.837889 3.153005 4.540210 23 H 6.815872 5.750821 4.809878 4.193875 5.440202 24 H 5.576007 4.718317 3.631826 2.811361 4.118443 25 C 5.938777 4.516243 4.412565 3.597853 5.269453 26 H 5.215875 3.784319 3.961797 3.043084 4.803872 27 C 6.272939 4.670331 4.938031 4.372649 5.944974 28 H 7.138257 5.607315 5.630902 5.134641 6.601201 29 H 6.901427 5.496570 5.388290 4.489122 6.167181 30 H 6.774167 5.066654 5.702451 5.086264 6.727724 21 22 23 24 25 21 H 0.000000 22 C 4.353088 0.000000 23 H 4.977771 1.110099 0.000000 24 H 4.398389 1.109850 1.769044 0.000000 25 C 5.354184 1.538799 2.179989 2.180601 0.000000 26 H 5.329612 2.176017 3.069821 2.407984 1.107102 27 C 5.587762 2.536163 2.956187 3.479746 1.536109 28 H 5.917491 2.764625 2.765675 3.826847 2.173212 29 H 6.349582 2.179169 2.407696 2.611279 1.104604 30 H 6.549158 3.494867 3.895097 4.328457 2.180138 26 27 28 29 30 26 H 0.000000 27 C 2.172208 0.000000 28 H 3.087538 1.107042 0.000000 29 H 1.770800 2.179884 2.537095 0.000000 30 H 2.536314 1.104598 1.770023 2.478752 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 6 0 1.210633 -0.990098 -0.892430 2 6 0 -1.085029 -0.749450 -0.987819 3 6 0 -0.509947 0.464350 -0.580537 4 6 0 0.860171 0.398737 -0.830794 5 1 0 -0.813013 -1.256537 -1.908767 6 6 0 1.991667 1.331290 -0.615103 7 1 0 2.536458 1.567331 -1.546895 8 1 0 1.643253 2.293861 -0.200542 9 6 0 -1.254468 1.532687 0.151010 10 1 0 -0.735560 1.756397 1.105794 11 1 0 -1.230820 2.472665 -0.435804 12 6 0 2.940469 0.601304 0.389430 13 1 0 3.410729 1.347954 1.051947 14 1 0 3.757558 0.126838 -0.185095 15 6 0 2.253869 -0.481852 1.260676 16 1 0 3.021042 -0.985518 1.872811 17 1 0 1.563088 0.021504 1.962635 18 6 0 1.438626 -1.561235 0.471965 19 1 0 0.506381 -1.785771 1.019318 20 1 0 2.001597 -2.508615 0.412948 21 1 0 1.814255 -1.379320 -1.699290 22 6 0 -2.308719 -1.276897 -0.306463 23 1 0 -3.121087 -1.408838 -1.051425 24 1 0 -2.098482 -2.291727 0.090635 25 6 0 -2.792589 -0.362242 0.832475 26 1 0 -2.173348 -0.533373 1.734100 27 6 0 -2.709586 1.117299 0.427878 28 1 0 -3.324137 1.288852 -0.476798 29 1 0 -3.828765 -0.623811 1.111888 30 1 0 -3.139733 1.754756 1.220821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335709 0.6664514 0.5959114 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5352561067 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_TS+pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000284 -0.000359 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903665170447E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0021 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 6 -0.000073283 -0.000016010 -0.000016622 2 6 0.000130277 0.000188627 0.000142961 3 6 0.000157906 -0.000123000 -0.000326913 4 6 -0.000293816 -0.000036881 0.000163404 5 1 0.000014893 0.000004651 0.000014011 6 6 -0.000039439 0.000010164 0.000011763 7 1 0.000001134 -0.000015566 -0.000005301 8 1 0.000004931 0.000006843 -0.000009400 9 6 0.000040473 -0.000048282 0.000011943 10 1 0.000002880 -0.000017536 0.000003452 11 1 0.000004255 0.000010305 0.000019066 12 6 -0.000008488 -0.000015391 -0.000015151 13 1 -0.000004384 -0.000001991 0.000006083 14 1 0.000002348 0.000005247 -0.000000036 15 6 0.000007957 -0.000004830 -0.000000589 16 1 -0.000000298 0.000004081 0.000004460 17 1 -0.000002627 0.000001361 -0.000002253 18 6 0.000048004 0.000020456 -0.000011380 19 1 -0.000002257 0.000009272 0.000000711 20 1 -0.000009496 -0.000005911 0.000002391 21 1 0.000021416 0.000021593 0.000008475 22 6 0.000020792 -0.000011180 0.000025710 23 1 -0.000001760 0.000026957 -0.000006664 24 1 -0.000022322 -0.000008664 -0.000016392 25 6 0.000023839 0.000012145 0.000008328 26 1 -0.000007754 0.000007735 0.000005184 27 6 -0.000013700 -0.000019215 -0.000020369 28 1 -0.000008075 -0.000001929 0.000006522 29 1 -0.000001606 -0.000005687 -0.000006850 30 1 0.000008202 0.000002637 0.000003456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326913 RMS 0.000063041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366537 RMS 0.000035023 Search for a saddle point. Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.32071 0.00080 0.00113 0.00183 0.00298 Eigenvalues --- 0.00701 0.00820 0.01236 0.01390 0.01946 Eigenvalues --- 0.02086 0.02624 0.02882 0.03039 0.03044 Eigenvalues --- 0.03066 0.03108 0.03197 0.03332 0.03372 Eigenvalues --- 0.03419 0.03475 0.03908 0.04081 0.04371 Eigenvalues --- 0.04560 0.04703 0.05698 0.05973 0.06436 Eigenvalues --- 0.06566 0.06666 0.06821 0.06868 0.07072 Eigenvalues --- 0.07125 0.07360 0.07466 0.07599 0.07834 Eigenvalues --- 0.08333 0.09209 0.09514 0.09615 0.09836 Eigenvalues --- 0.10182 0.11670 0.13183 0.14675 0.15548 Eigenvalues --- 0.15890 0.16641 0.17548 0.24087 0.24410 Eigenvalues --- 0.24515 0.24747 0.25267 0.25374 0.25383 Eigenvalues --- 0.25399 0.25442 0.25448 0.25472 0.25543 Eigenvalues --- 0.26116 0.26279 0.26885 0.27047 0.27406 Eigenvalues --- 0.27572 0.30303 0.31462 0.32300 0.33101 Eigenvalues --- 0.34037 0.35741 0.36070 0.38637 0.40950 Eigenvalues --- 0.42338 0.43626 0.49907 0.58665 Eigenvectors required to have negative eigenvalues: A10 A7 R7 A12 A9 1 0.44184 0.40631 0.33755 -0.32690 -0.29974 R4 D1 R1 D11 A11 1 -0.20875 0.20661 -0.15843 0.14375 -0.12415 RFO step: Lambda0=1.293227489D-08 Lambda=-2.03584070D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259435 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70929 -0.00002 0.00000 0.00007 0.00007 2.70936 R2 2.82813 0.00000 0.00000 0.00008 0.00008 2.82820 R3 2.04132 0.00000 0.00000 0.00006 0.00006 2.04138 R4 2.65230 -0.00026 0.00000 -0.00060 -0.00060 2.65170 R5 2.05214 -0.00001 0.00000 0.00011 0.00011 2.05225 R6 2.82820 0.00001 0.00000 0.00005 0.00005 2.82825 R7 2.63490 -0.00037 0.00000 -0.00066 -0.00066 2.63424 R8 2.82248 -0.00003 0.00000 0.00006 0.00006 2.82254 R9 2.80066 -0.00003 0.00000 -0.00003 -0.00003 2.80063 R10 2.08791 0.00000 0.00000 0.00006 0.00006 2.08797 R11 2.08710 0.00000 0.00000 -0.00007 -0.00007 2.08703 R12 2.95317 -0.00001 0.00000 0.00002 0.00002 2.95319 R13 2.09660 0.00000 0.00000 0.00013 0.00013 2.09672 R14 2.09450 0.00000 0.00000 -0.00008 -0.00008 2.09442 R15 2.90709 -0.00001 0.00000 -0.00001 -0.00001 2.90709 R16 2.08518 0.00000 0.00000 -0.00001 -0.00001 2.08517 R17 2.08969 0.00000 0.00000 -0.00002 -0.00002 2.08968 R18 2.92982 -0.00002 0.00000 -0.00005 -0.00005 2.92977 R19 2.08465 0.00000 0.00000 -0.00005 -0.00005 2.08460 R20 2.09009 0.00000 0.00000 0.00007 0.00007 2.09015 R21 2.95895 -0.00001 0.00000 -0.00011 -0.00011 2.95884 R22 2.08649 0.00000 0.00000 0.00003 0.00003 2.08652 R23 2.08552 0.00000 0.00000 0.00000 0.00000 2.08552 R24 2.09778 0.00000 0.00000 0.00018 0.00018 2.09796 R25 2.09731 0.00000 0.00000 -0.00015 -0.00015 2.09716 R26 2.90791 -0.00002 0.00000 -0.00010 -0.00010 2.90781 R27 2.09212 0.00000 0.00000 -0.00005 -0.00005 2.09207 R28 2.90282 -0.00003 0.00000 -0.00007 -0.00007 2.90275 R29 2.08740 0.00000 0.00000 0.00004 0.00004 2.08744 R30 2.09201 0.00000 0.00000 -0.00005 -0.00005 2.09196 R31 2.08739 0.00000 0.00000 0.00005 0.00005 2.08744 A1 1.94737 -0.00001 0.00000 -0.00008 -0.00008 1.94728 A2 2.11501 -0.00001 0.00000 -0.00035 -0.00035 2.11466 A3 2.04691 0.00000 0.00000 -0.00024 -0.00024 2.04667 A4 2.14992 -0.00003 0.00000 -0.00019 -0.00019 2.14973 A5 2.10330 0.00002 0.00000 0.00031 0.00031 2.10361 A6 2.01123 0.00000 0.00000 -0.00031 -0.00031 2.01092 A7 1.88583 -0.00001 0.00000 0.00010 0.00009 1.88592 A8 2.16093 0.00004 0.00000 0.00028 0.00027 2.16120 A9 2.22861 -0.00003 0.00000 -0.00094 -0.00095 2.22766 A10 1.86868 0.00001 0.00000 0.00014 0.00014 1.86882 A11 2.01437 0.00001 0.00000 0.00004 0.00004 2.01441 A12 2.33849 -0.00001 0.00000 0.00024 0.00024 2.33873 A13 1.96941 -0.00001 0.00000 -0.00027 -0.00027 1.96914 A14 1.94141 0.00000 0.00000 0.00030 0.00030 1.94170 A15 1.83709 0.00000 0.00000 -0.00013 -0.00013 1.83695 A16 1.86075 0.00000 0.00000 0.00003 0.00003 1.86078 A17 1.92040 -0.00001 0.00000 -0.00013 -0.00013 1.92027 A18 1.93624 0.00001 0.00000 0.00021 0.00021 1.93645 A19 1.90984 0.00000 0.00000 -0.00061 -0.00061 1.90924 A20 1.91417 0.00001 0.00000 0.00050 0.00050 1.91467 A21 1.94605 -0.00001 0.00000 0.00038 0.00038 1.94643 A22 1.84901 0.00000 0.00000 -0.00009 -0.00009 1.84893 A23 1.91980 0.00000 0.00000 -0.00032 -0.00032 1.91948 A24 1.92247 0.00000 0.00000 0.00011 0.00011 1.92258 A25 1.90563 0.00000 0.00000 0.00014 0.00014 1.90577 A26 1.89133 0.00000 0.00000 0.00003 0.00003 1.89136 A27 2.00280 0.00000 0.00000 -0.00034 -0.00034 2.00246 A28 1.86228 0.00000 0.00000 0.00002 0.00002 1.86230 A29 1.90083 0.00000 0.00000 0.00004 0.00004 1.90087 A30 1.89592 0.00000 0.00000 0.00013 0.00013 1.89605 A31 1.89951 0.00000 0.00000 0.00028 0.00028 1.89978 A32 1.89156 0.00000 0.00000 -0.00014 -0.00014 1.89143 A33 2.01431 -0.00001 0.00000 -0.00027 -0.00027 2.01403 A34 1.86498 0.00000 0.00000 -0.00002 -0.00002 1.86496 A35 1.90377 0.00001 0.00000 0.00027 0.00027 1.90404 A36 1.88413 0.00000 0.00000 -0.00011 -0.00011 1.88402 A37 1.84987 0.00001 0.00000 0.00016 0.00016 1.85003 A38 1.98333 -0.00001 0.00000 -0.00009 -0.00009 1.98324 A39 1.93538 0.00000 0.00000 -0.00012 -0.00012 1.93527 A40 1.90719 -0.00001 0.00000 -0.00005 -0.00005 1.90714 A41 1.93168 0.00000 0.00000 0.00013 0.00013 1.93181 A42 1.85735 0.00000 0.00000 -0.00003 -0.00003 1.85732 A43 1.91210 0.00000 0.00000 -0.00063 -0.00063 1.91147 A44 1.90737 0.00001 0.00000 0.00060 0.00060 1.90797 A45 1.96556 -0.00001 0.00000 0.00002 0.00002 1.96557 A46 1.84424 0.00000 0.00000 0.00000 0.00000 1.84424 A47 1.91477 0.00000 0.00000 -0.00037 -0.00037 1.91440 A48 1.91585 0.00000 0.00000 0.00039 0.00039 1.91624 A49 1.91242 0.00000 0.00000 0.00032 0.00032 1.91274 A50 1.93967 -0.00002 0.00000 -0.00033 -0.00033 1.93934 A51 1.91924 0.00001 0.00000 -0.00014 -0.00014 1.91910 A52 1.91046 0.00001 0.00000 0.00014 0.00014 1.91060 A53 1.85675 0.00000 0.00000 0.00000 0.00000 1.85675 A54 1.92345 0.00000 0.00000 0.00003 0.00003 1.92348 A55 1.93755 -0.00002 0.00000 -0.00008 -0.00008 1.93747 A56 1.91364 0.00000 0.00000 0.00027 0.00027 1.91391 A57 1.91953 0.00001 0.00000 -0.00023 -0.00023 1.91930 A58 1.91188 0.00002 0.00000 0.00011 0.00011 1.91199 A59 1.92381 0.00000 0.00000 -0.00003 -0.00003 1.92378 A60 1.85566 0.00000 0.00000 -0.00003 -0.00003 1.85563 D1 -1.45365 -0.00002 0.00000 -0.00122 -0.00122 -1.45486 D2 1.37103 -0.00001 0.00000 -0.00014 -0.00014 1.37089 D3 2.30531 0.00000 0.00000 -0.00008 -0.00008 2.30524 D4 -1.15320 0.00001 0.00000 0.00100 0.00100 -1.15219 D5 -0.73451 0.00001 0.00000 0.00164 0.00164 -0.73287 D6 1.36014 0.00001 0.00000 0.00163 0.00163 1.36177 D7 -2.83182 0.00000 0.00000 0.00145 0.00145 -2.83036 D8 1.81603 -0.00001 0.00000 0.00051 0.00051 1.81653 D9 -2.37251 -0.00002 0.00000 0.00050 0.00050 -2.37202 D10 -0.28128 -0.00002 0.00000 0.00032 0.00032 -0.28096 D11 -0.73578 -0.00002 0.00000 -0.00107 -0.00107 -0.73685 D12 2.53088 0.00002 0.00000 0.00352 0.00352 2.53440 D13 2.62257 -0.00001 0.00000 0.00009 0.00008 2.62265 D14 -0.39396 0.00002 0.00000 0.00467 0.00467 -0.38929 D15 2.12528 -0.00002 0.00000 -0.00551 -0.00552 2.11976 D16 -2.14494 -0.00002 0.00000 -0.00553 -0.00553 -2.15048 D17 -0.01083 -0.00001 0.00000 -0.00460 -0.00460 -0.01543 D18 -0.81600 -0.00001 0.00000 -0.00446 -0.00446 -0.82045 D19 1.19697 -0.00001 0.00000 -0.00448 -0.00448 1.19249 D20 -2.95211 -0.00001 0.00000 -0.00354 -0.00354 -2.95565 D21 -0.38898 0.00001 0.00000 0.00071 0.00071 -0.38827 D22 -3.12863 0.00000 0.00000 -0.00059 -0.00060 -3.12923 D23 2.62126 -0.00002 0.00000 -0.00399 -0.00399 2.61727 D24 -0.11839 -0.00003 0.00000 -0.00529 -0.00529 -0.12368 D25 2.15271 -0.00002 0.00000 -0.00259 -0.00259 2.15011 D26 -2.10924 -0.00002 0.00000 -0.00276 -0.00276 -2.11200 D27 0.02491 -0.00002 0.00000 -0.00202 -0.00202 0.02288 D28 -0.83844 0.00001 0.00000 0.00282 0.00282 -0.83562 D29 1.18280 0.00001 0.00000 0.00265 0.00265 1.18545 D30 -2.96624 0.00002 0.00000 0.00339 0.00339 -2.96285 D31 1.43048 -0.00001 0.00000 -0.00123 -0.00123 1.42925 D32 -2.76237 -0.00001 0.00000 -0.00118 -0.00118 -2.76354 D33 -0.66406 0.00000 0.00000 -0.00084 -0.00084 -0.66490 D34 -2.13801 0.00000 0.00000 0.00018 0.00018 -2.13783 D35 -0.04767 0.00000 0.00000 0.00023 0.00023 -0.04744 D36 2.05064 0.00001 0.00000 0.00057 0.00057 2.05121 D37 -2.54166 0.00000 0.00000 0.00023 0.00023 -2.54143 D38 1.71946 0.00000 0.00000 0.00012 0.00012 1.71958 D39 -0.40250 -0.00001 0.00000 0.00015 0.00015 -0.40234 D40 1.61487 0.00001 0.00000 0.00070 0.00070 1.61558 D41 -0.40719 0.00001 0.00000 0.00059 0.00059 -0.40660 D42 -2.52915 0.00000 0.00000 0.00063 0.00063 -2.52852 D43 -0.43994 0.00001 0.00000 0.00062 0.00062 -0.43932 D44 -2.46200 0.00001 0.00000 0.00050 0.00050 -2.46150 D45 1.69922 0.00000 0.00000 0.00054 0.00054 1.69976 D46 0.69976 0.00001 0.00000 -0.00011 -0.00011 0.69965 D47 -1.41507 0.00001 0.00000 -0.00038 -0.00038 -1.41545 D48 2.83358 0.00000 0.00000 -0.00036 -0.00036 2.83322 D49 -1.42227 0.00002 0.00000 0.00063 0.00063 -1.42165 D50 2.74608 0.00001 0.00000 0.00036 0.00036 2.74644 D51 0.71155 0.00001 0.00000 0.00038 0.00038 0.71192 D52 2.82912 0.00002 0.00000 0.00086 0.00086 2.82998 D53 0.71429 0.00001 0.00000 0.00059 0.00059 0.71488 D54 -1.32024 0.00001 0.00000 0.00061 0.00061 -1.31963 D55 3.06549 0.00000 0.00000 0.00174 0.00174 3.06723 D56 -1.19558 0.00000 0.00000 0.00179 0.00179 -1.19380 D57 0.91905 0.00000 0.00000 0.00136 0.00136 0.92041 D58 -1.07594 0.00000 0.00000 0.00171 0.00171 -1.07423 D59 0.94617 0.00000 0.00000 0.00176 0.00176 0.94793 D60 3.06081 0.00000 0.00000 0.00133 0.00133 3.06214 D61 0.94604 0.00000 0.00000 0.00183 0.00183 0.94787 D62 2.96815 0.00000 0.00000 0.00188 0.00188 2.97003 D63 -1.20040 0.00000 0.00000 0.00145 0.00145 -1.19895 D64 -0.29941 0.00000 0.00000 -0.00205 -0.00205 -0.30146 D65 -2.44306 0.00000 0.00000 -0.00201 -0.00201 -2.44507 D66 1.80031 0.00000 0.00000 -0.00203 -0.00203 1.79828 D67 -2.44359 0.00000 0.00000 -0.00244 -0.00244 -2.44602 D68 1.69595 0.00000 0.00000 -0.00240 -0.00240 1.69355 D69 -0.34387 0.00000 0.00000 -0.00241 -0.00241 -0.34628 D70 1.81924 -0.00001 0.00000 -0.00250 -0.00250 1.81675 D71 -0.32440 0.00000 0.00000 -0.00246 -0.00246 -0.32686 D72 -2.36423 0.00000 0.00000 -0.00247 -0.00247 -2.36670 D73 -1.38469 0.00000 0.00000 0.00231 0.00231 -1.38238 D74 0.72892 0.00000 0.00000 0.00249 0.00249 0.73142 D75 2.86352 0.00000 0.00000 0.00221 0.00221 2.86574 D76 2.76389 0.00001 0.00000 0.00338 0.00338 2.76727 D77 -1.40568 0.00001 0.00000 0.00356 0.00356 -1.40212 D78 0.72892 0.00001 0.00000 0.00328 0.00328 0.73220 D79 0.74463 0.00001 0.00000 0.00337 0.00337 0.74800 D80 2.85825 0.00001 0.00000 0.00355 0.00355 2.86180 D81 -1.29034 0.00001 0.00000 0.00327 0.00327 -1.28707 D82 -1.09421 0.00002 0.00000 -0.00001 -0.00001 -1.09422 D83 1.02166 0.00001 0.00000 0.00034 0.00035 1.02201 D84 3.05764 0.00002 0.00000 0.00036 0.00036 3.05800 D85 1.02056 0.00001 0.00000 0.00027 0.00027 1.02083 D86 3.13643 0.00001 0.00000 0.00063 0.00063 3.13706 D87 -1.11078 0.00001 0.00000 0.00064 0.00064 -1.11014 D88 3.05682 0.00001 0.00000 0.00037 0.00037 3.05719 D89 -1.11049 0.00001 0.00000 0.00073 0.00073 -1.10977 D90 0.92548 0.00001 0.00000 0.00074 0.00074 0.92622 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010245 0.001800 NO RMS Displacement 0.002595 0.001200 NO Predicted change in Energy=-1.011458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205562 -0.976376 -0.914054 2 6 0 -1.090471 -0.737008 -0.994309 3 6 0 -0.515195 0.470183 -0.569146 4 6 0 0.853558 0.410706 -0.826365 5 1 0 -0.822449 -1.227461 -1.925451 6 6 0 1.984897 1.341022 -0.600531 7 1 0 2.524942 1.592901 -1.530977 8 1 0 1.637558 2.296250 -0.168541 9 6 0 -1.255937 1.522828 0.188585 10 1 0 -0.730433 1.727512 1.144108 11 1 0 -1.237273 2.474653 -0.378917 12 6 0 2.939353 0.595413 0.387042 13 1 0 3.411806 1.331249 1.060002 14 1 0 3.754304 0.131787 -0.199234 15 6 0 2.257790 -0.503123 1.242801 16 1 0 3.027736 -1.015242 1.844301 17 1 0 1.568280 -0.012494 1.955001 18 6 0 1.441825 -1.570704 0.439028 19 1 0 0.512835 -1.807505 0.986773 20 1 0 2.007039 -2.515332 0.360534 21 1 0 1.806162 -1.350122 -1.730468 22 6 0 -2.310594 -1.277798 -0.316973 23 1 0 -3.127306 -1.392567 -1.060166 24 1 0 -2.099739 -2.301150 0.057031 25 6 0 -2.787185 -0.386821 0.843530 26 1 0 -2.161530 -0.575106 1.737241 27 6 0 -2.708623 1.100482 0.467669 28 1 0 -3.330135 1.289347 -0.428734 29 1 0 -3.821131 -0.655183 1.124846 30 1 0 -3.133333 1.721665 1.276339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309871 0.000000 3 C 2.274313 1.403217 0.000000 4 C 1.433733 2.263781 1.393982 0.000000 5 H 2.280086 1.086004 2.194530 2.588548 0.000000 6 C 2.464954 3.732447 2.647605 1.482032 4.029108 7 H 2.953396 4.334478 3.380540 2.165084 4.394892 8 H 3.384153 4.162294 2.851202 2.145382 4.642726 9 C 3.677065 2.556067 1.493625 2.591700 3.495876 10 H 3.910897 3.282730 2.135988 2.850574 4.261751 11 H 4.261855 3.273381 2.139037 2.971811 4.033546 12 C 2.677574 4.463514 3.586625 2.420126 4.777200 13 H 3.753604 5.363616 4.337845 3.309140 5.778308 14 H 2.869683 4.985859 4.298833 2.980841 5.076814 15 C 2.446053 4.033636 3.452524 2.662404 4.477763 16 H 3.306107 5.009465 4.536912 3.727308 5.392586 17 H 3.048296 4.036373 3.308348 2.902743 4.716952 18 C 1.496621 3.026884 3.001926 2.423480 3.291734 19 H 2.187188 2.764280 2.943738 2.885138 3.255839 20 H 2.152981 3.820027 4.017371 3.361688 3.858800 21 H 1.080250 3.050954 3.170312 2.196673 2.638685 22 C 3.579206 1.496643 2.518430 3.622484 2.191874 23 H 4.355262 2.140746 3.245622 4.376498 2.467457 24 H 3.690941 2.137868 3.253178 4.105669 2.591238 25 C 4.402124 2.525692 2.809278 4.084067 3.497730 26 H 4.304380 2.938494 3.020343 4.078561 3.953988 27 C 4.641480 2.851695 2.506669 3.852201 3.834579 28 H 5.093288 3.072798 2.935069 4.293415 3.855253 29 H 5.433959 3.457458 3.881400 5.176491 4.315542 30 H 5.559069 3.920995 3.438992 4.694175 4.928386 6 7 8 9 10 6 C 0.000000 7 H 1.104908 0.000000 8 H 1.104409 1.771548 0.000000 9 C 3.340473 4.154136 3.016294 0.000000 10 H 3.250563 4.215646 2.766566 1.109538 0.000000 11 H 3.422954 4.032244 2.888034 1.108321 1.770512 12 C 1.562760 2.201254 2.212734 4.301155 3.914348 13 H 2.189414 2.751029 2.364001 4.752251 4.162000 14 H 2.180387 2.328030 3.027615 5.214202 4.946086 15 C 2.621682 3.486909 3.195788 4.190719 3.730275 16 H 3.551999 4.295080 4.117050 5.247194 4.704976 17 H 2.921699 3.955318 3.137599 3.667921 2.994871 18 C 3.139070 3.881038 3.919283 4.112247 4.011741 19 H 3.820960 4.685126 4.409145 3.854449 3.750576 20 H 3.974369 4.552320 4.854664 5.194546 5.109742 21 H 2.924203 3.036088 3.970400 4.616606 4.916231 22 C 5.038837 5.753011 5.327641 3.035029 3.696425 23 H 5.815359 6.409571 6.091494 3.682517 4.509847 24 H 5.511993 6.250847 5.929111 3.918178 4.391681 25 C 5.276696 6.146241 5.272713 2.533858 2.964959 26 H 5.131237 6.111017 5.129304 2.760392 2.775229 27 C 4.819548 5.623813 4.552352 1.538364 2.182653 28 H 5.318059 5.965653 5.075384 2.176670 3.069897 29 H 6.377438 7.237397 6.338855 3.492926 3.902566 30 H 5.464779 6.317728 5.017890 2.178844 2.406543 11 12 13 14 15 11 H 0.000000 12 C 4.643537 0.000000 13 H 4.999180 1.103423 0.000000 14 H 5.516987 1.105809 1.772481 0.000000 15 C 4.869557 1.550365 2.174877 2.173046 0.000000 16 H 5.942420 2.173850 2.503728 2.453489 1.103125 17 H 4.416356 2.169767 2.450563 3.072498 1.106060 18 C 4.920519 2.633885 3.561989 2.941668 1.565752 19 H 4.823367 3.467230 4.273310 3.959115 2.193589 20 H 5.997691 3.247560 4.154373 3.220794 2.211393 21 H 5.071300 3.090805 4.189817 2.887212 3.124373 22 C 3.903427 5.618407 6.438094 6.227663 4.889085 23 H 4.357948 6.546054 7.394205 7.100804 5.924021 24 H 4.872596 5.821635 6.676631 6.344657 4.860763 25 C 3.476296 5.828070 6.436312 6.644350 5.062086 26 H 3.825364 5.404828 5.929159 6.264721 4.447476 27 C 2.184016 5.671087 6.153354 6.569060 5.276139 28 H 2.405723 6.360307 6.904481 7.182053 6.101793 29 H 4.328220 6.914657 7.501032 7.730441 6.081966 30 H 2.627148 6.239936 6.560341 7.221119 5.832239 16 17 18 19 20 16 H 0.000000 17 H 1.774195 0.000000 18 C 2.190535 2.177655 0.000000 19 H 2.772681 2.296409 1.104139 0.000000 20 H 2.343855 2.999838 1.103608 1.768004 0.000000 21 H 3.792540 3.927915 2.210907 3.043894 2.402157 22 C 5.765224 4.669960 3.839008 3.154694 4.542297 23 H 6.816365 5.748422 4.812096 4.196756 5.444307 24 H 5.580223 4.721716 3.636227 2.816674 4.123544 25 C 5.933781 4.510605 4.410184 3.595691 5.267677 26 H 5.208998 3.778285 3.957365 3.038789 4.799663 27 C 6.267154 4.662915 4.935815 4.370773 5.943320 28 H 7.134447 5.601022 5.630675 5.134449 6.601814 29 H 6.895957 5.490715 5.385836 4.486666 6.165378 30 H 6.765501 5.056980 5.698495 5.082660 6.724155 21 22 23 24 25 21 H 0.000000 22 C 4.353261 0.000000 23 H 4.978977 1.110192 0.000000 24 H 4.399508 1.109769 1.769052 0.000000 25 C 5.352779 1.538748 2.179740 2.180783 0.000000 26 H 5.326184 2.176187 3.070253 2.409596 1.107075 27 C 5.587535 2.535805 2.953789 3.480009 1.536071 28 H 5.919700 2.764451 2.762700 3.826422 2.173244 29 H 6.348399 2.179039 2.408195 2.610101 1.104627 30 H 6.547929 3.494613 3.893294 4.328749 2.180105 26 27 28 29 30 26 H 0.000000 27 C 2.172262 0.000000 28 H 3.087599 1.107016 0.000000 29 H 1.770795 2.179888 2.536904 0.000000 30 H 2.536136 1.104624 1.770001 2.478996 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 6 0 1.209912 -0.992057 -0.891046 2 6 0 -1.085163 -0.749860 -0.988394 3 6 0 -0.509763 0.464115 -0.583183 4 6 0 0.860243 0.397118 -0.831738 5 1 0 -0.813084 -1.258496 -1.908539 6 6 0 1.992219 1.329401 -0.617502 7 1 0 2.537812 1.562451 -1.549616 8 1 0 1.644472 2.293359 -0.205703 9 6 0 -1.252475 1.532440 0.150286 10 1 0 -0.731751 1.754303 1.104591 11 1 0 -1.228808 2.473230 -0.435146 12 6 0 2.939792 0.600934 0.389304 13 1 0 3.410074 1.348564 1.050687 14 1 0 3.756973 0.124648 -0.183566 15 6 0 2.251376 -0.479771 1.262112 16 1 0 3.017010 -0.981801 1.877462 17 1 0 1.559005 0.025673 1.961052 18 6 0 1.437628 -1.560921 0.474389 19 1 0 0.505203 -1.785450 1.021465 20 1 0 2.001348 -2.507957 0.417006 21 1 0 1.814176 -1.382458 -1.696894 22 6 0 -2.310034 -1.275292 -0.307548 23 1 0 -3.122932 -1.402648 -1.052869 24 1 0 -2.103281 -2.291727 0.087041 25 6 0 -2.791112 -0.361430 0.833139 26 1 0 -2.170698 -0.533835 1.733682 27 6 0 -2.707506 1.118280 0.429430 28 1 0 -3.323761 1.291206 -0.473792 29 1 0 -3.827110 -0.622394 1.113866 30 1 0 -3.135340 1.755587 1.223780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7331553 0.6667133 0.5963577 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5690424432 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_TS+pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000402 0.000017 0.000209 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903658623409E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0021 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 6 0.000008919 0.000005471 -0.000014975 2 6 -0.000017140 -0.000058688 -0.000033385 3 6 -0.000022789 0.000028216 0.000120844 4 6 0.000053297 -0.000000842 -0.000035017 5 1 0.000004596 -0.000000047 0.000004740 6 6 0.000009428 -0.000000251 -0.000009404 7 1 -0.000000208 0.000000171 0.000000583 8 1 0.000000676 0.000000550 0.000000202 9 6 -0.000013493 0.000025771 -0.000018350 10 1 -0.000001979 0.000000548 -0.000001165 11 1 0.000000230 -0.000001412 -0.000003355 12 6 -0.000006651 -0.000004125 -0.000003112 13 1 -0.000006725 0.000003160 0.000001188 14 1 0.000004652 0.000002421 0.000005278 15 6 -0.000003870 0.000005301 0.000000241 16 1 0.000005623 -0.000003800 -0.000010140 17 1 0.000006843 -0.000004366 0.000008871 18 6 -0.000016879 -0.000000022 -0.000003284 19 1 -0.000001837 0.000005714 -0.000002097 20 1 -0.000003260 -0.000002058 0.000004234 21 1 0.000000621 -0.000000189 0.000000198 22 6 -0.000007982 0.000001065 -0.000012029 23 1 -0.000000710 -0.000001472 0.000003180 24 1 0.000003236 0.000000529 0.000000447 25 6 -0.000007959 -0.000009405 -0.000000835 26 1 0.000004933 -0.000002068 -0.000002821 27 6 0.000005203 0.000010121 0.000001977 28 1 0.000004684 -0.000000798 -0.000003491 29 1 0.000001640 0.000000075 0.000004245 30 1 -0.000003099 0.000000430 -0.000002770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120844 RMS 0.000017674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059967 RMS 0.000008807 Search for a saddle point. Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.31843 0.00050 0.00124 0.00193 0.00288 Eigenvalues --- 0.00773 0.00858 0.01240 0.01390 0.01948 Eigenvalues --- 0.02095 0.02627 0.02883 0.03039 0.03047 Eigenvalues --- 0.03066 0.03113 0.03205 0.03333 0.03373 Eigenvalues --- 0.03421 0.03476 0.03908 0.04091 0.04371 Eigenvalues --- 0.04561 0.04709 0.05697 0.05974 0.06437 Eigenvalues --- 0.06567 0.06666 0.06823 0.06868 0.07072 Eigenvalues --- 0.07123 0.07360 0.07464 0.07599 0.07833 Eigenvalues --- 0.08333 0.09207 0.09514 0.09615 0.09835 Eigenvalues --- 0.10184 0.11673 0.13189 0.14695 0.15552 Eigenvalues --- 0.15892 0.16638 0.17548 0.24088 0.24409 Eigenvalues --- 0.24515 0.24747 0.25267 0.25374 0.25383 Eigenvalues --- 0.25399 0.25442 0.25448 0.25472 0.25543 Eigenvalues --- 0.26116 0.26281 0.26886 0.27048 0.27406 Eigenvalues --- 0.27572 0.30307 0.31476 0.32312 0.33110 Eigenvalues --- 0.34037 0.35742 0.36071 0.38639 0.40958 Eigenvalues --- 0.42344 0.43615 0.49925 0.58606 Eigenvectors required to have negative eigenvalues: A10 A7 R7 A12 A9 1 0.44221 0.40587 0.33834 -0.32724 -0.29921 R4 D1 R1 D11 A11 1 -0.20868 0.20660 -0.15890 0.14252 -0.12399 RFO step: Lambda0=2.061964460D-09 Lambda=-3.78550114D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138014 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70936 -0.00001 0.00000 -0.00002 -0.00002 2.70935 R2 2.82820 -0.00001 0.00000 -0.00009 -0.00009 2.82811 R3 2.04138 0.00000 0.00000 -0.00001 -0.00001 2.04137 R4 2.65170 0.00006 0.00000 0.00017 0.00017 2.65186 R5 2.05225 0.00000 0.00000 -0.00003 -0.00003 2.05222 R6 2.82825 0.00000 0.00000 0.00000 0.00000 2.82825 R7 2.63424 0.00006 0.00000 0.00005 0.00005 2.63430 R8 2.82254 0.00000 0.00000 -0.00003 -0.00003 2.82251 R9 2.80063 0.00000 0.00000 -0.00006 -0.00006 2.80058 R10 2.08797 0.00000 0.00000 0.00001 0.00001 2.08798 R11 2.08703 0.00000 0.00000 0.00002 0.00002 2.08705 R12 2.95319 0.00000 0.00000 -0.00003 -0.00003 2.95316 R13 2.09672 0.00000 0.00000 -0.00002 -0.00002 2.09670 R14 2.09442 0.00000 0.00000 0.00000 0.00000 2.09443 R15 2.90709 0.00000 0.00000 0.00001 0.00001 2.90709 R16 2.08517 0.00000 0.00000 0.00004 0.00004 2.08521 R17 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 R18 2.92977 0.00000 0.00000 0.00003 0.00003 2.92979 R19 2.08460 0.00000 0.00000 0.00005 0.00005 2.08465 R20 2.09015 0.00000 0.00000 -0.00004 -0.00004 2.09011 R21 2.95884 0.00000 0.00000 0.00007 0.00007 2.95891 R22 2.08652 0.00000 0.00000 0.00003 0.00003 2.08655 R23 2.08552 0.00000 0.00000 -0.00003 -0.00003 2.08548 R24 2.09796 0.00000 0.00000 -0.00003 -0.00003 2.09793 R25 2.09716 0.00000 0.00000 0.00001 0.00001 2.09717 R26 2.90781 0.00001 0.00000 0.00002 0.00002 2.90783 R27 2.09207 0.00000 0.00000 0.00001 0.00001 2.09208 R28 2.90275 0.00002 0.00000 0.00005 0.00005 2.90280 R29 2.08744 0.00000 0.00000 -0.00002 -0.00002 2.08742 R30 2.09196 0.00000 0.00000 0.00001 0.00001 2.09197 R31 2.08744 0.00000 0.00000 -0.00002 -0.00002 2.08742 A1 1.94728 0.00000 0.00000 -0.00014 -0.00014 1.94714 A2 2.11466 0.00000 0.00000 0.00007 0.00007 2.11474 A3 2.04667 0.00000 0.00000 0.00008 0.00008 2.04675 A4 2.14973 0.00000 0.00000 0.00003 0.00003 2.14976 A5 2.10361 -0.00001 0.00000 -0.00008 -0.00008 2.10352 A6 2.01092 0.00000 0.00000 0.00005 0.00005 2.01096 A7 1.88592 -0.00004 0.00000 -0.00013 -0.00013 1.88579 A8 2.16120 0.00000 0.00000 -0.00002 -0.00002 2.16118 A9 2.22766 0.00004 0.00000 0.00032 0.00031 2.22798 A10 1.86882 -0.00002 0.00000 -0.00005 -0.00005 1.86878 A11 2.01441 0.00001 0.00000 -0.00007 -0.00007 2.01434 A12 2.33873 0.00001 0.00000 0.00021 0.00021 2.33894 A13 1.96914 0.00000 0.00000 -0.00004 -0.00004 1.96910 A14 1.94170 0.00000 0.00000 -0.00002 -0.00002 1.94168 A15 1.83695 -0.00001 0.00000 0.00015 0.00015 1.83710 A16 1.86078 0.00000 0.00000 -0.00002 -0.00002 1.86076 A17 1.92027 0.00000 0.00000 -0.00004 -0.00004 1.92024 A18 1.93645 0.00000 0.00000 -0.00003 -0.00003 1.93642 A19 1.90924 0.00000 0.00000 0.00010 0.00010 1.90934 A20 1.91467 0.00000 0.00000 -0.00006 -0.00006 1.91461 A21 1.94643 -0.00001 0.00000 -0.00015 -0.00015 1.94628 A22 1.84893 0.00000 0.00000 0.00003 0.00003 1.84896 A23 1.91948 0.00000 0.00000 0.00004 0.00004 1.91952 A24 1.92258 0.00000 0.00000 0.00003 0.00003 1.92261 A25 1.90577 0.00000 0.00000 -0.00017 -0.00017 1.90560 A26 1.89136 0.00000 0.00000 -0.00004 -0.00004 1.89132 A27 2.00246 0.00000 0.00000 0.00046 0.00046 2.00293 A28 1.86230 0.00000 0.00000 -0.00003 -0.00003 1.86227 A29 1.90087 0.00000 0.00000 -0.00019 -0.00019 1.90068 A30 1.89605 0.00000 0.00000 -0.00006 -0.00006 1.89599 A31 1.89978 0.00000 0.00000 -0.00028 -0.00028 1.89950 A32 1.89143 0.00000 0.00000 0.00005 0.00005 1.89148 A33 2.01403 0.00000 0.00000 0.00041 0.00041 2.01444 A34 1.86496 0.00000 0.00000 -0.00001 -0.00001 1.86494 A35 1.90404 0.00000 0.00000 -0.00020 -0.00020 1.90384 A36 1.88402 0.00000 0.00000 0.00001 0.00001 1.88403 A37 1.85003 0.00000 0.00000 -0.00005 -0.00005 1.84998 A38 1.98324 0.00000 0.00000 -0.00014 -0.00014 1.98310 A39 1.93527 0.00000 0.00000 0.00025 0.00025 1.93552 A40 1.90714 0.00000 0.00000 -0.00009 -0.00009 1.90704 A41 1.93181 0.00000 0.00000 0.00003 0.00003 1.93185 A42 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 A43 1.91147 0.00000 0.00000 0.00009 0.00009 1.91156 A44 1.90797 0.00000 0.00000 -0.00004 -0.00004 1.90793 A45 1.96557 0.00000 0.00000 -0.00007 -0.00007 1.96550 A46 1.84424 0.00000 0.00000 0.00001 0.00001 1.84425 A47 1.91440 0.00000 0.00000 0.00003 0.00003 1.91443 A48 1.91624 0.00000 0.00000 -0.00001 -0.00001 1.91623 A49 1.91274 0.00000 0.00000 -0.00006 -0.00006 1.91267 A50 1.93934 0.00000 0.00000 -0.00001 -0.00001 1.93933 A51 1.91910 0.00000 0.00000 0.00006 0.00006 1.91916 A52 1.91060 0.00000 0.00000 -0.00002 -0.00002 1.91058 A53 1.85675 0.00000 0.00000 0.00001 0.00001 1.85676 A54 1.92348 0.00000 0.00000 0.00003 0.00003 1.92351 A55 1.93747 0.00001 0.00000 -0.00004 -0.00004 1.93743 A56 1.91391 0.00000 0.00000 -0.00006 -0.00006 1.91385 A57 1.91930 -0.00001 0.00000 0.00008 0.00008 1.91938 A58 1.91199 -0.00001 0.00000 -0.00003 -0.00003 1.91197 A59 1.92378 0.00000 0.00000 0.00004 0.00004 1.92382 A60 1.85563 0.00000 0.00000 0.00002 0.00002 1.85565 D1 -1.45486 0.00000 0.00000 0.00015 0.00015 -1.45471 D2 1.37089 0.00001 0.00000 0.00043 0.00043 1.37132 D3 2.30524 0.00000 0.00000 0.00011 0.00011 2.30534 D4 -1.15219 0.00001 0.00000 0.00039 0.00039 -1.15181 D5 -0.73287 0.00000 0.00000 -0.00185 -0.00185 -0.73472 D6 1.36177 0.00000 0.00000 -0.00208 -0.00208 1.35969 D7 -2.83036 0.00000 0.00000 -0.00200 -0.00200 -2.83236 D8 1.81653 0.00000 0.00000 -0.00181 -0.00181 1.81473 D9 -2.37202 0.00000 0.00000 -0.00204 -0.00204 -2.37405 D10 -0.28096 0.00000 0.00000 -0.00195 -0.00195 -0.28291 D11 -0.73685 0.00001 0.00000 0.00030 0.00030 -0.73655 D12 2.53440 0.00000 0.00000 -0.00097 -0.00097 2.53342 D13 2.62265 0.00001 0.00000 0.00032 0.00032 2.62297 D14 -0.38929 0.00000 0.00000 -0.00095 -0.00095 -0.39024 D15 2.11976 0.00000 0.00000 0.00084 0.00084 2.12060 D16 -2.15048 0.00000 0.00000 0.00088 0.00088 -2.14959 D17 -0.01543 0.00000 0.00000 0.00079 0.00079 -0.01464 D18 -0.82045 0.00000 0.00000 0.00087 0.00087 -0.81959 D19 1.19249 0.00000 0.00000 0.00091 0.00091 1.19340 D20 -2.95565 0.00000 0.00000 0.00081 0.00081 -2.95483 D21 -0.38827 0.00001 0.00000 -0.00011 -0.00011 -0.38838 D22 -3.12923 0.00000 0.00000 -0.00037 -0.00037 -3.12960 D23 2.61727 0.00002 0.00000 0.00119 0.00119 2.61847 D24 -0.12368 0.00002 0.00000 0.00093 0.00093 -0.12275 D25 2.15011 0.00001 0.00000 0.00044 0.00044 2.15055 D26 -2.11200 0.00001 0.00000 0.00051 0.00051 -2.11150 D27 0.02288 0.00000 0.00000 0.00041 0.00041 0.02329 D28 -0.83562 -0.00001 0.00000 -0.00105 -0.00105 -0.83668 D29 1.18545 -0.00001 0.00000 -0.00098 -0.00098 1.18446 D30 -2.96285 -0.00001 0.00000 -0.00108 -0.00108 -2.96393 D31 1.42925 0.00000 0.00000 0.00031 0.00031 1.42955 D32 -2.76354 0.00000 0.00000 0.00024 0.00024 -2.76331 D33 -0.66490 0.00000 0.00000 0.00028 0.00028 -0.66462 D34 -2.13783 0.00000 0.00000 0.00060 0.00060 -2.13724 D35 -0.04744 0.00000 0.00000 0.00053 0.00053 -0.04691 D36 2.05121 0.00000 0.00000 0.00057 0.00057 2.05177 D37 -2.54143 0.00000 0.00000 0.00056 0.00056 -2.54086 D38 1.71958 0.00000 0.00000 0.00071 0.00071 1.72029 D39 -0.40234 0.00000 0.00000 0.00051 0.00051 -0.40183 D40 1.61558 0.00000 0.00000 0.00054 0.00054 1.61612 D41 -0.40660 0.00000 0.00000 0.00069 0.00069 -0.40591 D42 -2.52852 0.00000 0.00000 0.00049 0.00049 -2.52803 D43 -0.43932 0.00000 0.00000 0.00061 0.00061 -0.43871 D44 -2.46150 0.00000 0.00000 0.00076 0.00076 -2.46074 D45 1.69976 0.00000 0.00000 0.00056 0.00056 1.70032 D46 0.69965 0.00000 0.00000 0.00015 0.00015 0.69980 D47 -1.41545 0.00000 0.00000 0.00025 0.00025 -1.41520 D48 2.83322 0.00000 0.00000 0.00022 0.00022 2.83345 D49 -1.42165 0.00000 0.00000 0.00009 0.00009 -1.42156 D50 2.74644 0.00000 0.00000 0.00019 0.00019 2.74662 D51 0.71192 0.00000 0.00000 0.00016 0.00016 0.71208 D52 2.82998 -0.00001 0.00000 0.00000 0.00000 2.82998 D53 0.71488 0.00000 0.00000 0.00010 0.00010 0.71498 D54 -1.31963 0.00000 0.00000 0.00008 0.00008 -1.31956 D55 3.06723 0.00000 0.00000 -0.00228 -0.00228 3.06495 D56 -1.19380 0.00000 0.00000 -0.00242 -0.00242 -1.19622 D57 0.92041 0.00000 0.00000 -0.00209 -0.00209 0.91832 D58 -1.07423 0.00000 0.00000 -0.00232 -0.00232 -1.07655 D59 0.94793 0.00000 0.00000 -0.00246 -0.00246 0.94547 D60 3.06214 0.00000 0.00000 -0.00213 -0.00213 3.06001 D61 0.94787 0.00000 0.00000 -0.00250 -0.00250 0.94537 D62 2.97003 0.00000 0.00000 -0.00264 -0.00264 2.96739 D63 -1.19895 0.00000 0.00000 -0.00230 -0.00230 -1.20125 D64 -0.30146 0.00001 0.00000 0.00252 0.00252 -0.29894 D65 -2.44507 0.00000 0.00000 0.00278 0.00278 -2.44229 D66 1.79828 0.00000 0.00000 0.00281 0.00281 1.80109 D67 -2.44602 0.00001 0.00000 0.00276 0.00276 -2.44326 D68 1.69355 0.00000 0.00000 0.00301 0.00301 1.69657 D69 -0.34628 0.00000 0.00000 0.00305 0.00305 -0.34323 D70 1.81675 0.00001 0.00000 0.00288 0.00288 1.81963 D71 -0.32686 0.00000 0.00000 0.00313 0.00313 -0.32373 D72 -2.36670 0.00000 0.00000 0.00317 0.00317 -2.36353 D73 -1.38238 0.00000 0.00000 -0.00017 -0.00017 -1.38255 D74 0.73142 0.00000 0.00000 -0.00025 -0.00025 0.73116 D75 2.86574 0.00000 0.00000 -0.00018 -0.00018 2.86556 D76 2.76727 0.00000 0.00000 -0.00026 -0.00026 2.76700 D77 -1.40212 0.00000 0.00000 -0.00034 -0.00034 -1.40246 D78 0.73220 0.00000 0.00000 -0.00027 -0.00027 0.73193 D79 0.74800 0.00000 0.00000 -0.00028 -0.00028 0.74772 D80 2.86180 0.00000 0.00000 -0.00036 -0.00036 2.86144 D81 -1.28707 0.00000 0.00000 -0.00029 -0.00029 -1.28736 D82 -1.09422 -0.00001 0.00000 -0.00028 -0.00028 -1.09450 D83 1.02201 -0.00001 0.00000 -0.00041 -0.00041 1.02160 D84 3.05800 -0.00001 0.00000 -0.00038 -0.00038 3.05762 D85 1.02083 0.00000 0.00000 -0.00039 -0.00039 1.02044 D86 3.13706 0.00000 0.00000 -0.00051 -0.00051 3.13655 D87 -1.11014 0.00000 0.00000 -0.00048 -0.00048 -1.11062 D88 3.05719 0.00000 0.00000 -0.00037 -0.00037 3.05681 D89 -1.10977 0.00000 0.00000 -0.00050 -0.00050 -1.11027 D90 0.92622 0.00000 0.00000 -0.00047 -0.00047 0.92575 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007761 0.001800 NO RMS Displacement 0.001380 0.001200 NO Predicted change in Energy=-1.882441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205458 -0.976118 -0.913612 2 6 0 -1.090459 -0.737006 -0.993756 3 6 0 -0.515350 0.470211 -0.568150 4 6 0 0.853406 0.410919 -0.825551 5 1 0 -0.822233 -1.227218 -1.924946 6 6 0 1.984817 1.341170 -0.600007 7 1 0 2.524281 1.593430 -1.530694 8 1 0 1.637658 2.296231 -0.167482 9 6 0 -1.256685 1.523087 0.188651 10 1 0 -0.731976 1.728215 1.144501 11 1 0 -1.237674 2.474663 -0.379258 12 6 0 2.940001 0.595401 0.386719 13 1 0 3.412240 1.331184 1.059922 14 1 0 3.755044 0.132723 -0.200179 15 6 0 2.259915 -0.504152 1.242374 16 1 0 3.031255 -1.017374 1.841188 17 1 0 1.572387 -0.014361 1.957030 18 6 0 1.441656 -1.570599 0.439360 19 1 0 0.512555 -1.805540 0.987748 20 1 0 2.005130 -2.516249 0.360899 21 1 0 1.806052 -1.349699 -1.730102 22 6 0 -2.310682 -1.277972 -0.316736 23 1 0 -3.127038 -1.393485 -1.060182 24 1 0 -2.099522 -2.301035 0.057898 25 6 0 -2.788081 -0.386583 0.843133 26 1 0 -2.162814 -0.574387 1.737224 27 6 0 -2.709536 1.100597 0.466679 28 1 0 -3.330240 1.288877 -0.430412 29 1 0 -3.822107 -0.654994 1.124064 30 1 0 -3.135145 1.722064 1.274643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309726 0.000000 3 C 2.274289 1.403305 0.000000 4 C 1.433725 2.263766 1.394009 0.000000 5 H 2.279776 1.085987 2.194616 2.588422 0.000000 6 C 2.464868 3.732450 2.647720 1.482002 4.028848 7 H 2.953415 4.334234 3.380454 2.165036 4.394388 8 H 3.384046 4.162437 2.851372 2.145345 4.642676 9 C 3.677384 2.556117 1.493610 2.591911 3.495743 10 H 3.911892 3.282982 2.136042 2.851282 4.261953 11 H 4.261727 3.273240 2.138985 2.971671 4.033072 12 C 2.677530 4.463813 3.587045 2.420230 4.777043 13 H 3.753447 5.363703 4.337955 3.309008 5.778030 14 H 2.870349 4.986492 4.299485 2.981273 5.076980 15 C 2.445998 4.034787 3.453908 2.663070 4.478212 16 H 3.305171 5.010393 4.538306 3.727539 5.392325 17 H 3.049622 4.039814 3.312097 2.905263 4.719636 18 C 1.496573 3.026600 3.001642 2.423315 3.291360 19 H 2.187058 2.763653 2.942185 2.883908 3.255749 20 H 2.153104 3.818831 4.016827 3.361911 3.857548 21 H 1.080246 3.050799 3.170349 2.196707 2.638342 22 C 3.579192 1.496644 2.518446 3.622526 2.191893 23 H 4.355020 2.140801 3.245978 4.376626 2.467304 24 H 3.690817 2.137843 3.252898 4.105479 2.591568 25 C 4.402506 2.525644 2.809114 4.084231 3.497641 26 H 4.305064 2.938476 3.019946 4.078753 3.954091 27 C 4.641673 2.851502 2.506534 3.852281 3.834124 28 H 5.092763 3.072161 2.934756 4.292998 3.854149 29 H 5.434303 3.457425 3.881278 5.176639 4.315454 30 H 5.559629 3.920892 3.438945 4.694513 4.928001 6 7 8 9 10 6 C 0.000000 7 H 1.104913 0.000000 8 H 1.104418 1.771547 0.000000 9 C 3.341020 4.154130 3.016919 0.000000 10 H 3.251781 4.216402 2.767509 1.109525 0.000000 11 H 3.423155 4.031710 2.888637 1.108323 1.770524 12 C 1.562746 2.201217 2.212703 4.302557 3.916748 13 H 2.189293 2.751098 2.363679 4.753399 4.164051 14 H 2.180346 2.327813 3.027401 5.215528 4.948446 15 C 2.622072 3.487068 3.196410 4.193627 3.734228 16 H 3.552069 4.294521 4.117868 5.250833 4.710153 17 H 2.923355 3.956679 3.139529 3.673494 3.001144 18 C 3.139062 3.881272 3.919062 4.112759 4.012989 19 H 3.819726 4.684292 4.407373 3.853378 3.749781 20 H 3.975354 4.553801 4.855325 5.194741 5.110896 21 H 2.924012 3.036054 3.970257 4.616803 4.917162 22 C 5.038994 5.752869 5.327906 3.035169 3.696578 23 H 5.815597 6.409403 6.092064 3.682960 4.510206 24 H 5.511835 6.250603 5.928926 3.918083 4.391554 25 C 5.277153 6.146275 5.273139 2.533842 2.964922 26 H 5.131750 6.111267 5.129516 2.760171 2.774994 27 C 4.820026 5.623631 4.552999 1.538367 2.182680 28 H 5.318019 5.964796 5.075815 2.176631 3.069909 29 H 6.377889 7.237389 6.339310 3.492911 3.902437 30 H 5.465657 6.317876 5.018868 2.178895 2.406698 11 12 13 14 15 11 H 0.000000 12 C 4.644493 0.000000 13 H 5.000049 1.103445 0.000000 14 H 5.517607 1.105810 1.772478 0.000000 15 C 4.871977 1.550380 2.174764 2.173012 0.000000 16 H 5.945457 2.173672 2.504246 2.452300 1.103150 17 H 4.421530 2.169805 2.449562 3.072325 1.106039 18 C 4.920680 2.634267 3.562113 2.943142 1.565787 19 H 4.822048 3.466734 4.272285 3.960022 2.193562 20 H 5.997734 3.249156 4.155879 3.223982 2.211436 21 H 5.070976 3.090337 4.189416 2.887353 3.123548 22 C 3.903526 5.619078 6.438534 6.228698 4.890805 23 H 4.358431 6.546613 7.394648 7.101547 5.925533 24 H 4.872492 5.821877 6.676570 6.345528 4.861735 25 C 3.476309 5.829539 6.437523 6.646102 5.065124 26 H 3.825190 5.406569 5.930529 6.266944 4.450882 27 C 2.184043 5.672643 6.154775 6.570562 5.279429 28 H 2.405730 6.361173 6.905355 7.182684 6.104343 29 H 4.328282 6.916160 7.502320 7.732228 6.085043 30 H 2.627201 6.242209 6.562556 7.223283 5.836416 16 17 18 19 20 16 H 0.000000 17 H 1.774189 0.000000 18 C 2.190435 2.177680 0.000000 19 H 2.773700 2.295882 1.104153 0.000000 20 H 2.343248 2.999057 1.103591 1.768001 0.000000 21 H 3.790207 3.928443 2.210915 3.044279 2.402656 22 C 5.767220 4.673857 3.838925 3.154468 4.540787 23 H 6.817916 5.752403 4.811752 4.196480 5.442354 24 H 5.581467 4.724245 3.635793 2.816572 4.121443 25 C 5.937902 4.515860 4.410851 3.595630 5.267153 26 H 5.213962 3.783341 3.958421 3.038923 4.799673 27 C 6.271503 4.668955 4.936439 4.370242 5.943134 28 H 7.137757 5.606608 5.630639 5.133582 6.600858 29 H 6.900301 5.495890 5.386497 4.486829 6.164689 30 H 6.771261 5.063762 5.699687 5.082521 6.724630 21 22 23 24 25 21 H 0.000000 22 C 4.353188 0.000000 23 H 4.978563 1.110177 0.000000 24 H 4.399488 1.109774 1.769051 0.000000 25 C 5.353054 1.538760 2.179759 2.180788 0.000000 26 H 5.326852 2.176154 3.070200 2.409451 1.107080 27 C 5.587516 2.535826 2.953990 3.479989 1.536096 28 H 5.918849 2.764260 2.762782 3.826301 2.173250 29 H 6.348626 2.179085 2.408198 2.610260 1.104616 30 H 6.548255 3.494631 3.893343 4.328777 2.180148 26 27 28 29 30 26 H 0.000000 27 C 2.172271 0.000000 28 H 3.087600 1.107020 0.000000 29 H 1.770795 2.179925 2.537117 0.000000 30 H 2.536355 1.104613 1.770007 2.478911 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 6 0 1.209851 -0.991220 -0.891335 2 6 0 -1.085156 -0.749552 -0.988139 3 6 0 -0.510038 0.464351 -0.582005 4 6 0 0.859947 0.397840 -0.830966 5 1 0 -0.812928 -1.257486 -1.908609 6 6 0 1.991896 1.330110 -0.616741 7 1 0 2.536751 1.564044 -1.549073 8 1 0 1.644249 2.293672 -0.203910 9 6 0 -1.253386 1.532447 0.151122 10 1 0 -0.733358 1.754393 1.105773 11 1 0 -1.229582 2.473254 -0.434279 12 6 0 2.940441 0.601133 0.388759 13 1 0 3.410494 1.348474 1.050665 14 1 0 3.757707 0.126162 -0.185083 15 6 0 2.253771 -0.481092 1.261084 16 1 0 3.020964 -0.984455 1.873440 17 1 0 1.563393 0.023137 1.962834 18 6 0 1.437768 -1.560840 0.473699 19 1 0 0.505338 -1.783879 1.021406 20 1 0 1.999871 -2.508788 0.415843 21 1 0 1.814054 -1.381001 -1.697525 22 6 0 -2.309959 -1.275650 -0.307682 23 1 0 -3.122586 -1.403524 -1.053188 24 1 0 -2.102709 -2.291938 0.087036 25 6 0 -2.791812 -0.361980 0.832847 26 1 0 -2.171640 -0.534226 1.733593 27 6 0 -2.708480 1.117794 0.429220 28 1 0 -3.324073 1.290451 -0.474511 29 1 0 -3.827813 -0.623275 1.113211 30 1 0 -3.137189 1.754947 1.223205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335716 0.6664930 0.5960907 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5494211010 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_TS+pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000237 -0.000063 -0.000069 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903656765183E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0021 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 6 -0.000005579 -0.000001724 -0.000001943 2 6 0.000002061 -0.000008969 0.000001323 3 6 -0.000003646 0.000010873 0.000003798 4 6 0.000007039 -0.000000814 -0.000005041 5 1 0.000000644 -0.000000345 0.000000655 6 6 -0.000001148 0.000001031 0.000003998 7 1 0.000000040 0.000000250 0.000000121 8 1 -0.000000239 -0.000000179 0.000000127 9 6 -0.000000310 0.000000494 -0.000000350 10 1 0.000000184 0.000000288 -0.000000211 11 1 -0.000000277 -0.000000073 -0.000000292 12 6 0.000000229 -0.000000892 -0.000000362 13 1 0.000000098 0.000000036 -0.000000039 14 1 -0.000000010 -0.000000203 0.000000124 15 6 -0.000000902 0.000001329 -0.000000121 16 1 0.000000104 -0.000000038 -0.000000129 17 1 0.000000084 0.000000127 -0.000000094 18 6 0.000001053 -0.000000837 -0.000000335 19 1 -0.000000100 0.000000179 -0.000000158 20 1 0.000000070 -0.000000081 0.000000202 21 1 0.000000313 -0.000000101 0.000000096 22 6 -0.000000783 -0.000000111 -0.000001456 23 1 -0.000000111 0.000000368 0.000000100 24 1 -0.000000271 -0.000000210 -0.000000281 25 6 -0.000000146 -0.000000373 0.000000298 26 1 0.000000479 0.000000139 -0.000000237 27 6 0.000000768 -0.000000067 -0.000000071 28 1 0.000000272 0.000000070 -0.000000141 29 1 0.000000143 -0.000000150 0.000000452 30 1 -0.000000057 -0.000000016 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010873 RMS 0.000002046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006974 RMS 0.000001128 Search for a saddle point. Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.31698 0.00034 0.00121 0.00197 0.00281 Eigenvalues --- 0.00771 0.00864 0.01244 0.01386 0.01948 Eigenvalues --- 0.02100 0.02629 0.02881 0.03039 0.03047 Eigenvalues --- 0.03066 0.03115 0.03209 0.03333 0.03373 Eigenvalues --- 0.03421 0.03477 0.03909 0.04094 0.04372 Eigenvalues --- 0.04561 0.04710 0.05697 0.05974 0.06437 Eigenvalues --- 0.06567 0.06666 0.06824 0.06868 0.07072 Eigenvalues --- 0.07127 0.07360 0.07464 0.07599 0.07832 Eigenvalues --- 0.08333 0.09207 0.09514 0.09615 0.09835 Eigenvalues --- 0.10185 0.11674 0.13191 0.14703 0.15556 Eigenvalues --- 0.15893 0.16638 0.17548 0.24089 0.24409 Eigenvalues --- 0.24515 0.24748 0.25267 0.25374 0.25383 Eigenvalues --- 0.25399 0.25442 0.25449 0.25472 0.25543 Eigenvalues --- 0.26117 0.26281 0.26886 0.27048 0.27405 Eigenvalues --- 0.27572 0.30308 0.31482 0.32315 0.33113 Eigenvalues --- 0.34037 0.35742 0.36071 0.38640 0.40960 Eigenvalues --- 0.42347 0.43612 0.49930 0.58581 Eigenvectors required to have negative eigenvalues: A10 A7 R7 A12 A9 1 0.44216 0.40560 0.33867 -0.32722 -0.29910 R4 D1 R1 D11 A11 1 -0.20865 0.20684 -0.15914 0.14279 -0.12388 RFO step: Lambda0=2.500553931D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051510 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70935 0.00000 0.00000 -0.00001 -0.00001 2.70934 R2 2.82811 0.00000 0.00000 0.00001 0.00001 2.82812 R3 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R4 2.65186 0.00001 0.00000 0.00004 0.00004 2.65190 R5 2.05222 0.00000 0.00000 0.00000 0.00000 2.05221 R6 2.82825 0.00000 0.00000 0.00000 0.00000 2.82825 R7 2.63430 0.00000 0.00000 0.00006 0.00006 2.63436 R8 2.82251 0.00000 0.00000 0.00000 0.00000 2.82252 R9 2.80058 0.00000 0.00000 0.00000 0.00000 2.80058 R10 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 R11 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R12 2.95316 0.00000 0.00000 0.00000 0.00000 2.95316 R13 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 R14 2.09443 0.00000 0.00000 0.00001 0.00001 2.09443 R15 2.90709 0.00000 0.00000 0.00002 0.00002 2.90711 R16 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 R17 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 R18 2.92979 0.00000 0.00000 -0.00001 -0.00001 2.92979 R19 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R20 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R21 2.95891 0.00000 0.00000 0.00000 0.00000 2.95891 R22 2.08655 0.00000 0.00000 0.00000 0.00000 2.08654 R23 2.08548 0.00000 0.00000 0.00000 0.00000 2.08549 R24 2.09793 0.00000 0.00000 0.00001 0.00001 2.09794 R25 2.09717 0.00000 0.00000 -0.00002 -0.00002 2.09715 R26 2.90783 0.00000 0.00000 -0.00002 -0.00002 2.90782 R27 2.09208 0.00000 0.00000 0.00001 0.00001 2.09208 R28 2.90280 0.00000 0.00000 0.00001 0.00001 2.90281 R29 2.08742 0.00000 0.00000 -0.00001 -0.00001 2.08741 R30 2.09197 0.00000 0.00000 0.00000 0.00000 2.09196 R31 2.08742 0.00000 0.00000 0.00000 0.00000 2.08741 A1 1.94714 0.00000 0.00000 0.00002 0.00002 1.94716 A2 2.11474 0.00000 0.00000 0.00001 0.00001 2.11475 A3 2.04675 0.00000 0.00000 0.00000 0.00000 2.04676 A4 2.14976 0.00000 0.00000 0.00003 0.00003 2.14979 A5 2.10352 0.00000 0.00000 -0.00005 -0.00005 2.10348 A6 2.01096 0.00000 0.00000 0.00001 0.00001 2.01098 A7 1.88579 -0.00001 0.00000 -0.00004 -0.00004 1.88575 A8 2.16118 0.00000 0.00000 0.00004 0.00004 2.16122 A9 2.22798 0.00001 0.00000 0.00000 0.00000 2.22798 A10 1.86878 0.00000 0.00000 -0.00001 -0.00001 1.86877 A11 2.01434 0.00000 0.00000 0.00004 0.00004 2.01438 A12 2.33894 0.00000 0.00000 -0.00009 -0.00009 2.33886 A13 1.96910 0.00000 0.00000 0.00002 0.00002 1.96912 A14 1.94168 0.00000 0.00000 -0.00001 -0.00001 1.94167 A15 1.83710 0.00000 0.00000 0.00000 0.00000 1.83710 A16 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A17 1.92024 0.00000 0.00000 0.00000 0.00000 1.92024 A18 1.93642 0.00000 0.00000 0.00000 0.00000 1.93641 A19 1.90934 0.00000 0.00000 0.00001 0.00001 1.90935 A20 1.91461 0.00000 0.00000 -0.00004 -0.00004 1.91457 A21 1.94628 0.00000 0.00000 0.00006 0.00006 1.94634 A22 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A23 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A24 1.92261 0.00000 0.00000 -0.00003 -0.00003 1.92258 A25 1.90560 0.00000 0.00000 0.00000 0.00000 1.90560 A26 1.89132 0.00000 0.00000 0.00001 0.00001 1.89133 A27 2.00293 0.00000 0.00000 -0.00002 -0.00002 2.00291 A28 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 A29 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A30 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A31 1.89950 0.00000 0.00000 0.00000 0.00000 1.89951 A32 1.89148 0.00000 0.00000 0.00000 0.00000 1.89148 A33 2.01444 0.00000 0.00000 -0.00002 -0.00002 2.01443 A34 1.86494 0.00000 0.00000 0.00000 0.00000 1.86495 A35 1.90384 0.00000 0.00000 0.00000 0.00000 1.90384 A36 1.88403 0.00000 0.00000 0.00001 0.00001 1.88404 A37 1.84998 0.00000 0.00000 0.00001 0.00001 1.84999 A38 1.98310 0.00000 0.00000 0.00001 0.00001 1.98311 A39 1.93552 0.00000 0.00000 -0.00001 -0.00001 1.93550 A40 1.90704 0.00000 0.00000 0.00000 0.00000 1.90705 A41 1.93185 0.00000 0.00000 -0.00001 -0.00001 1.93184 A42 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 A43 1.91156 0.00000 0.00000 -0.00004 -0.00004 1.91152 A44 1.90793 0.00000 0.00000 0.00009 0.00009 1.90802 A45 1.96550 0.00000 0.00000 -0.00010 -0.00010 1.96540 A46 1.84425 0.00000 0.00000 0.00001 0.00001 1.84426 A47 1.91443 0.00000 0.00000 0.00000 0.00000 1.91442 A48 1.91623 0.00000 0.00000 0.00005 0.00005 1.91628 A49 1.91267 0.00000 0.00000 -0.00001 -0.00001 1.91267 A50 1.93933 0.00000 0.00000 -0.00009 -0.00009 1.93924 A51 1.91916 0.00000 0.00000 0.00005 0.00005 1.91921 A52 1.91058 0.00000 0.00000 -0.00001 -0.00001 1.91057 A53 1.85676 0.00000 0.00000 0.00001 0.00001 1.85677 A54 1.92351 0.00000 0.00000 0.00005 0.00005 1.92356 A55 1.93743 0.00000 0.00000 0.00001 0.00001 1.93744 A56 1.91385 0.00000 0.00000 -0.00001 -0.00001 1.91384 A57 1.91938 0.00000 0.00000 0.00000 0.00000 1.91937 A58 1.91197 0.00000 0.00000 0.00000 0.00000 1.91196 A59 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A60 1.85565 0.00000 0.00000 -0.00001 -0.00001 1.85564 D1 -1.45471 0.00000 0.00000 0.00009 0.00009 -1.45462 D2 1.37132 0.00000 0.00000 -0.00009 -0.00009 1.37123 D3 2.30534 0.00000 0.00000 0.00003 0.00003 2.30537 D4 -1.15181 0.00000 0.00000 -0.00016 -0.00016 -1.15196 D5 -0.73472 0.00000 0.00000 0.00009 0.00009 -0.73463 D6 1.35969 0.00000 0.00000 0.00011 0.00011 1.35980 D7 -2.83236 0.00000 0.00000 0.00011 0.00011 -2.83226 D8 1.81473 0.00000 0.00000 0.00016 0.00016 1.81489 D9 -2.37405 0.00000 0.00000 0.00018 0.00018 -2.37387 D10 -0.28291 0.00000 0.00000 0.00017 0.00017 -0.28274 D11 -0.73655 0.00000 0.00000 0.00007 0.00007 -0.73648 D12 2.53342 0.00000 0.00000 0.00006 0.00006 2.53348 D13 2.62297 0.00000 0.00000 0.00011 0.00011 2.62308 D14 -0.39024 0.00000 0.00000 0.00010 0.00010 -0.39014 D15 2.12060 0.00000 0.00000 -0.00098 -0.00098 2.11963 D16 -2.14959 0.00000 0.00000 -0.00094 -0.00094 -2.15053 D17 -0.01464 0.00000 0.00000 -0.00088 -0.00088 -0.01552 D18 -0.81959 0.00000 0.00000 -0.00095 -0.00095 -0.82054 D19 1.19340 0.00000 0.00000 -0.00091 -0.00091 1.19249 D20 -2.95483 0.00000 0.00000 -0.00085 -0.00085 -2.95568 D21 -0.38838 0.00000 0.00000 -0.00002 -0.00002 -0.38840 D22 -3.12960 0.00000 0.00000 0.00018 0.00018 -3.12943 D23 2.61847 0.00000 0.00000 0.00000 0.00000 2.61847 D24 -0.12275 0.00000 0.00000 0.00019 0.00019 -0.12256 D25 2.15055 0.00000 0.00000 0.00072 0.00072 2.15127 D26 -2.11150 0.00000 0.00000 0.00070 0.00070 -2.11080 D27 0.02329 0.00000 0.00000 0.00067 0.00067 0.02397 D28 -0.83668 0.00000 0.00000 0.00071 0.00071 -0.83597 D29 1.18446 0.00000 0.00000 0.00069 0.00069 1.18515 D30 -2.96393 0.00000 0.00000 0.00066 0.00066 -2.96327 D31 1.42955 0.00000 0.00000 0.00008 0.00008 1.42963 D32 -2.76331 0.00000 0.00000 0.00008 0.00008 -2.76323 D33 -0.66462 0.00000 0.00000 0.00007 0.00007 -0.66456 D34 -2.13724 0.00000 0.00000 -0.00014 -0.00014 -2.13737 D35 -0.04691 0.00000 0.00000 -0.00014 -0.00014 -0.04705 D36 2.05177 0.00000 0.00000 -0.00015 -0.00015 2.05162 D37 -2.54086 0.00000 0.00000 -0.00007 -0.00007 -2.54093 D38 1.72029 0.00000 0.00000 -0.00007 -0.00007 1.72022 D39 -0.40183 0.00000 0.00000 -0.00007 -0.00007 -0.40190 D40 1.61612 0.00000 0.00000 -0.00009 -0.00009 1.61603 D41 -0.40591 0.00000 0.00000 -0.00009 -0.00009 -0.40600 D42 -2.52803 0.00000 0.00000 -0.00009 -0.00009 -2.52813 D43 -0.43871 0.00000 0.00000 -0.00008 -0.00008 -0.43879 D44 -2.46074 0.00000 0.00000 -0.00009 -0.00009 -2.46082 D45 1.70032 0.00000 0.00000 -0.00009 -0.00009 1.70023 D46 0.69980 0.00000 0.00000 -0.00062 -0.00062 0.69918 D47 -1.41520 0.00000 0.00000 -0.00062 -0.00062 -1.41582 D48 2.83345 0.00000 0.00000 -0.00061 -0.00061 2.83284 D49 -1.42156 0.00000 0.00000 -0.00067 -0.00067 -1.42224 D50 2.74662 0.00000 0.00000 -0.00067 -0.00067 2.74595 D51 0.71208 0.00000 0.00000 -0.00066 -0.00066 0.71142 D52 2.82998 0.00000 0.00000 -0.00065 -0.00065 2.82933 D53 0.71498 0.00000 0.00000 -0.00065 -0.00065 0.71433 D54 -1.31956 0.00000 0.00000 -0.00064 -0.00064 -1.32020 D55 3.06495 0.00000 0.00000 0.00008 0.00008 3.06503 D56 -1.19622 0.00000 0.00000 0.00009 0.00009 -1.19613 D57 0.91832 0.00000 0.00000 0.00009 0.00009 0.91841 D58 -1.07655 0.00000 0.00000 0.00007 0.00007 -1.07648 D59 0.94547 0.00000 0.00000 0.00008 0.00008 0.94555 D60 3.06001 0.00000 0.00000 0.00008 0.00008 3.06009 D61 0.94537 0.00000 0.00000 0.00007 0.00007 0.94545 D62 2.96739 0.00000 0.00000 0.00008 0.00008 2.96747 D63 -1.20125 0.00000 0.00000 0.00009 0.00009 -1.20117 D64 -0.29894 0.00000 0.00000 -0.00009 -0.00009 -0.29903 D65 -2.44229 0.00000 0.00000 -0.00011 -0.00011 -2.44241 D66 1.80109 0.00000 0.00000 -0.00011 -0.00011 1.80098 D67 -2.44326 0.00000 0.00000 -0.00009 -0.00009 -2.44335 D68 1.69657 0.00000 0.00000 -0.00011 -0.00011 1.69646 D69 -0.34323 0.00000 0.00000 -0.00010 -0.00010 -0.34333 D70 1.81963 0.00000 0.00000 -0.00009 -0.00009 1.81953 D71 -0.32373 0.00000 0.00000 -0.00011 -0.00011 -0.32384 D72 -2.36353 0.00000 0.00000 -0.00011 -0.00011 -2.36364 D73 -1.38255 0.00000 0.00000 0.00094 0.00094 -1.38161 D74 0.73116 0.00000 0.00000 0.00087 0.00087 0.73203 D75 2.86556 0.00000 0.00000 0.00090 0.00090 2.86646 D76 2.76700 0.00000 0.00000 0.00106 0.00106 2.76806 D77 -1.40246 0.00000 0.00000 0.00099 0.00099 -1.40148 D78 0.73193 0.00000 0.00000 0.00102 0.00102 0.73295 D79 0.74772 0.00000 0.00000 0.00102 0.00102 0.74874 D80 2.86144 0.00000 0.00000 0.00095 0.00095 2.86238 D81 -1.28736 0.00000 0.00000 0.00098 0.00098 -1.28638 D82 -1.09450 0.00000 0.00000 -0.00013 -0.00013 -1.09463 D83 1.02160 0.00000 0.00000 -0.00013 -0.00013 1.02147 D84 3.05762 0.00000 0.00000 -0.00014 -0.00014 3.05748 D85 1.02044 0.00000 0.00000 -0.00020 -0.00020 1.02024 D86 3.13655 0.00000 0.00000 -0.00021 -0.00021 3.13634 D87 -1.11062 0.00000 0.00000 -0.00021 -0.00021 -1.11083 D88 3.05681 0.00000 0.00000 -0.00016 -0.00016 3.05665 D89 -1.11027 0.00000 0.00000 -0.00017 -0.00017 -1.11043 D90 0.92575 0.00000 0.00000 -0.00017 -0.00017 0.92558 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002593 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-4.394973D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205473 -0.976181 -0.913623 2 6 0 -1.090411 -0.737060 -0.993974 3 6 0 -0.515340 0.470224 -0.568431 4 6 0 0.853461 0.410875 -0.825749 5 1 0 -0.822083 -1.227411 -1.925059 6 6 0 1.984827 1.341137 -0.600006 7 1 0 2.524476 1.593393 -1.530585 8 1 0 1.637568 2.296201 -0.167566 9 6 0 -1.256702 1.523204 0.188204 10 1 0 -0.731653 1.728962 1.143728 11 1 0 -1.238221 2.474511 -0.380180 12 6 0 2.939815 0.595400 0.386930 13 1 0 3.411970 1.331214 1.060162 14 1 0 3.754941 0.132644 -0.199790 15 6 0 2.259522 -0.504054 1.242542 16 1 0 3.030715 -1.017223 1.841590 17 1 0 1.571826 -0.014186 1.956983 18 6 0 1.441457 -1.570574 0.439430 19 1 0 0.512275 -1.805546 0.987664 20 1 0 2.005000 -2.516196 0.361110 21 1 0 1.806124 -1.349888 -1.730013 22 6 0 -2.310759 -1.277852 -0.317042 23 1 0 -3.127308 -1.392480 -1.060422 24 1 0 -2.100104 -2.301236 0.056971 25 6 0 -2.787439 -0.386791 0.843364 26 1 0 -2.161442 -0.574654 1.736935 27 6 0 -2.709329 1.100452 0.467051 28 1 0 -3.330593 1.288754 -0.429647 29 1 0 -3.821204 -0.655397 1.125047 30 1 0 -3.134550 1.721759 1.275339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309702 0.000000 3 C 2.274301 1.403327 0.000000 4 C 1.433722 2.263778 1.394041 0.000000 5 H 2.279716 1.085985 2.194651 2.588418 0.000000 6 C 2.464896 3.732453 2.647701 1.482004 4.028889 7 H 2.953493 4.334324 3.380492 2.165048 4.394542 8 H 3.384050 4.162390 2.851298 2.145340 4.642683 9 C 3.677397 2.556166 1.493612 2.591942 3.495805 10 H 3.911899 3.283252 2.136048 2.851101 4.262132 11 H 4.261864 3.273038 2.138962 2.971912 4.032871 12 C 2.677546 4.463751 3.586988 2.420230 4.777009 13 H 3.753468 5.363642 4.337901 3.309025 5.778001 14 H 2.870337 4.986437 4.299437 2.981245 5.076953 15 C 2.446011 4.034644 3.453796 2.663067 4.478083 16 H 3.305207 5.010249 4.538195 3.727545 5.392205 17 H 3.049595 4.039580 3.311893 2.905223 4.719424 18 C 1.496577 3.026508 3.001616 2.423335 3.291228 19 H 2.187066 2.763540 2.942202 2.883989 3.255565 20 H 2.153098 3.818789 4.016823 3.361907 3.857452 21 H 1.080246 3.050775 3.170375 2.196713 2.638279 22 C 3.579219 1.496644 2.518432 3.622550 2.191899 23 H 4.355209 2.140780 3.245627 4.376491 2.467571 24 H 3.691160 2.137899 3.253244 4.105884 2.591309 25 C 4.402015 2.525550 2.808928 4.083915 3.497632 26 H 4.303812 2.937915 3.019294 4.077776 3.953501 27 C 4.641588 2.851655 2.506591 3.852314 3.834427 28 H 5.093138 3.072588 2.935114 4.293469 3.854862 29 H 5.433835 3.457477 3.881188 5.176391 4.315677 30 H 5.559338 3.920979 3.438908 4.694382 4.928251 6 7 8 9 10 6 C 0.000000 7 H 1.104912 0.000000 8 H 1.104418 1.771544 0.000000 9 C 3.340947 4.154090 3.016769 0.000000 10 H 3.251196 4.215768 2.766669 1.109523 0.000000 11 H 3.423579 4.032082 2.889145 1.108327 1.770523 12 C 1.562744 2.201218 2.212699 4.302449 3.916297 13 H 2.189290 2.751064 2.363687 4.753279 4.163507 14 H 2.180352 2.327842 3.027423 5.215435 4.948010 15 C 2.622055 3.487079 3.196351 4.193475 3.734066 16 H 3.552061 4.294550 4.117808 5.250657 4.709985 17 H 2.923296 3.956637 3.139413 3.673243 3.000994 18 C 3.139067 3.881311 3.919037 4.112740 4.013151 19 H 3.819780 4.684369 4.407399 3.853438 3.750261 20 H 3.975320 4.553799 4.855272 5.194742 5.111079 21 H 2.924119 3.036232 3.970343 4.616829 4.917115 22 C 5.038972 5.752933 5.327803 3.035165 3.697074 23 H 5.815373 6.409301 6.091601 3.682315 4.510082 24 H 5.512273 6.251016 5.929337 3.918531 4.392743 25 C 5.276701 6.145991 5.272676 2.533865 2.965280 26 H 5.130604 6.110232 5.128490 2.760096 2.775399 27 C 4.819921 5.623722 4.552809 1.538376 2.182687 28 H 5.318407 5.965458 5.076047 2.176633 3.069818 29 H 6.377456 7.237201 6.338846 3.492942 3.902671 30 H 5.465329 6.317774 5.018473 2.178900 2.406510 11 12 13 14 15 11 H 0.000000 12 C 4.644944 0.000000 13 H 5.000598 1.103445 0.000000 14 H 5.518021 1.105810 1.772478 0.000000 15 C 4.872297 1.550377 2.174765 2.173013 0.000000 16 H 5.945779 2.173673 2.504224 2.452332 1.103150 17 H 4.421799 2.169805 2.449595 3.072331 1.106039 18 C 4.920889 2.634251 3.562106 2.943087 1.565786 19 H 4.822252 3.466753 4.272323 3.959989 2.193563 20 H 5.997929 3.249089 4.155815 3.223857 2.211430 21 H 5.071106 3.090446 4.189525 2.887451 3.123634 22 C 3.903147 5.619002 6.438442 6.228641 4.890658 23 H 4.357178 6.546486 7.394425 7.101552 5.925443 24 H 4.872546 5.822384 6.677128 6.345963 4.862281 25 C 3.476232 5.828763 6.436708 6.645354 5.064081 26 H 3.825170 5.405031 5.929019 6.265362 4.449082 27 C 2.184033 5.672242 6.154294 6.570245 5.278760 28 H 2.405512 6.361254 6.905322 7.182911 6.104077 29 H 4.328260 6.915250 7.501308 7.731376 6.083744 30 H 2.627441 6.241464 6.561688 7.222630 5.835352 16 17 18 19 20 16 H 0.000000 17 H 1.774191 0.000000 18 C 2.190432 2.177684 0.000000 19 H 2.773659 2.295909 1.104152 0.000000 20 H 2.343253 2.999084 1.103592 1.767999 0.000000 21 H 3.790335 3.928478 2.210920 3.044247 2.402628 22 C 5.767059 4.673597 3.838888 3.154400 4.540833 23 H 6.817898 5.752068 4.811952 4.196646 5.442800 24 H 5.582012 4.724798 3.636316 2.817165 4.121964 25 C 5.936735 4.514663 4.409996 3.594690 5.266347 26 H 5.212036 3.781513 3.956799 3.037312 4.798095 27 C 6.270727 4.668041 4.936007 4.369736 5.942749 28 H 7.137386 5.606012 5.630587 5.133331 6.600870 29 H 6.898778 5.494365 5.385463 4.485616 6.163669 30 H 6.770019 5.062423 5.698951 5.081729 6.723916 21 22 23 24 25 21 H 0.000000 22 C 4.353206 0.000000 23 H 4.978846 1.110182 0.000000 24 H 4.399658 1.109764 1.769054 0.000000 25 C 5.352630 1.538752 2.179753 2.180813 0.000000 26 H 5.325627 2.176144 3.070333 2.409798 1.107084 27 C 5.587537 2.535742 2.953403 3.480057 1.536100 28 H 5.919395 2.764093 2.761923 3.826085 2.173252 29 H 6.348268 2.179108 2.408539 2.609934 1.104610 30 H 6.548085 3.494564 3.892855 4.328855 2.180154 26 27 28 29 30 26 H 0.000000 27 C 2.172272 0.000000 28 H 3.087601 1.107020 0.000000 29 H 1.770801 2.179960 2.537222 0.000000 30 H 2.536439 1.104611 1.770001 2.478901 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 6 0 1.209809 -0.991318 -0.891343 2 6 0 -1.085159 -0.749569 -0.988307 3 6 0 -0.510031 0.464382 -0.582255 4 6 0 0.859992 0.397770 -0.831160 5 1 0 -0.812866 -1.257654 -1.908670 6 6 0 1.991929 1.330019 -0.616766 7 1 0 2.536956 1.563929 -1.549002 8 1 0 1.644224 2.293596 -0.204019 9 6 0 -1.253354 1.532607 0.150714 10 1 0 -0.732955 1.755165 1.105016 11 1 0 -1.230058 2.473134 -0.435165 12 6 0 2.940276 0.601053 0.388926 13 1 0 3.410282 1.348413 1.050845 14 1 0 3.757596 0.125976 -0.184751 15 6 0 2.253382 -0.481047 1.261225 16 1 0 3.020424 -0.984374 1.873800 17 1 0 1.562869 0.023283 1.962770 18 6 0 1.437522 -1.560847 0.473767 19 1 0 0.505016 -1.783886 1.021342 20 1 0 1.999660 -2.508784 0.416045 21 1 0 1.814038 -1.381247 -1.697442 22 6 0 -2.310089 -1.275452 -0.307912 23 1 0 -3.122926 -1.402417 -1.053352 24 1 0 -2.103365 -2.292076 0.086189 25 6 0 -2.791173 -0.362080 0.833169 26 1 0 -2.170253 -0.534412 1.733389 27 6 0 -2.708236 1.117755 0.429669 28 1 0 -3.324404 1.290459 -0.473660 29 1 0 -3.826919 -0.623520 1.114313 30 1 0 -3.136522 1.754772 1.223991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7333910 0.6665602 0.5961695 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5540723077 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_TS+pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000005 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903656818356E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0021 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 6 -0.000004562 -0.000001222 -0.000002741 2 6 0.000007418 0.000012733 0.000004764 3 6 0.000012582 -0.000013798 -0.000012665 4 6 -0.000019499 0.000002133 0.000012429 5 1 -0.000000369 0.000001892 -0.000000459 6 6 -0.000000652 -0.000000293 -0.000001775 7 1 0.000000147 -0.000000349 -0.000000051 8 1 -0.000000205 0.000000029 -0.000000189 9 6 0.000000909 -0.000001479 -0.000002663 10 1 -0.000000073 -0.000000821 0.000000404 11 1 0.000000457 0.000000377 0.000000786 12 6 -0.000000166 0.000000060 0.000000394 13 1 0.000000222 -0.000000086 -0.000000070 14 1 -0.000000241 -0.000000138 -0.000000242 15 6 -0.000000048 -0.000000142 -0.000000770 16 1 -0.000000070 0.000000118 0.000000135 17 1 -0.000000147 -0.000000029 -0.000000044 18 6 0.000001615 0.000000308 0.000000101 19 1 -0.000000147 0.000000433 0.000000091 20 1 -0.000000248 -0.000000137 0.000000149 21 1 0.000000945 0.000001081 0.000000600 22 6 0.000000233 0.000000328 -0.000000853 23 1 -0.000000342 -0.000002389 0.000000435 24 1 0.000001620 0.000000740 0.000001283 25 6 0.000001273 0.000001555 0.000001213 26 1 -0.000001618 -0.000001048 0.000000797 27 6 0.000001802 -0.000001165 -0.000000077 28 1 -0.000000416 -0.000000052 0.000000392 29 1 -0.000000855 0.000001229 -0.000001569 30 1 0.000000433 0.000000132 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019499 RMS 0.000003910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024193 RMS 0.000002286 Search for a saddle point. Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31664 0.00088 0.00114 0.00192 0.00294 Eigenvalues --- 0.00774 0.00876 0.01244 0.01385 0.01952 Eigenvalues --- 0.02103 0.02630 0.02881 0.03039 0.03048 Eigenvalues --- 0.03066 0.03116 0.03211 0.03333 0.03373 Eigenvalues --- 0.03422 0.03477 0.03909 0.04094 0.04371 Eigenvalues --- 0.04561 0.04710 0.05697 0.05973 0.06436 Eigenvalues --- 0.06567 0.06666 0.06822 0.06868 0.07072 Eigenvalues --- 0.07131 0.07360 0.07464 0.07599 0.07832 Eigenvalues --- 0.08334 0.09206 0.09514 0.09615 0.09835 Eigenvalues --- 0.10185 0.11674 0.13192 0.14708 0.15557 Eigenvalues --- 0.15894 0.16638 0.17548 0.24090 0.24409 Eigenvalues --- 0.24515 0.24748 0.25267 0.25374 0.25383 Eigenvalues --- 0.25399 0.25442 0.25449 0.25472 0.25543 Eigenvalues --- 0.26117 0.26281 0.26886 0.27048 0.27405 Eigenvalues --- 0.27572 0.30309 0.31488 0.32318 0.33116 Eigenvalues --- 0.34037 0.35742 0.36071 0.38640 0.40963 Eigenvalues --- 0.42350 0.43611 0.49934 0.58579 Eigenvectors required to have negative eigenvalues: A10 A7 R7 A12 A9 1 0.44187 0.40548 0.33894 -0.32666 -0.29893 R4 D1 R1 D11 A11 1 -0.20846 0.20691 -0.15916 0.14311 -0.12405 RFO step: Lambda0=2.697902179D-10 Lambda=-1.42247474D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036988 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R2 2.82812 0.00000 0.00000 0.00000 0.00000 2.82812 R3 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R4 2.65190 -0.00002 0.00000 -0.00003 -0.00003 2.65187 R5 2.05221 0.00000 0.00000 0.00000 0.00000 2.05222 R6 2.82825 0.00000 0.00000 0.00000 0.00000 2.82825 R7 2.63436 -0.00002 0.00000 -0.00004 -0.00004 2.63432 R8 2.82252 0.00000 0.00000 -0.00001 -0.00001 2.82251 R9 2.80058 0.00000 0.00000 0.00000 0.00000 2.80058 R10 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 R11 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R12 2.95316 0.00000 0.00000 0.00000 0.00000 2.95316 R13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 R14 2.09443 0.00000 0.00000 -0.00001 -0.00001 2.09443 R15 2.90711 0.00000 0.00000 -0.00002 -0.00002 2.90709 R16 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 R17 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 R18 2.92979 0.00000 0.00000 0.00000 0.00000 2.92979 R19 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R20 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R21 2.95891 0.00000 0.00000 0.00000 0.00000 2.95891 R22 2.08654 0.00000 0.00000 0.00000 0.00000 2.08655 R23 2.08549 0.00000 0.00000 0.00000 0.00000 2.08548 R24 2.09794 0.00000 0.00000 -0.00001 -0.00001 2.09793 R25 2.09715 0.00000 0.00000 0.00002 0.00002 2.09716 R26 2.90782 0.00000 0.00000 0.00001 0.00001 2.90783 R27 2.09208 0.00000 0.00000 -0.00001 -0.00001 2.09208 R28 2.90281 0.00000 0.00000 -0.00001 -0.00001 2.90280 R29 2.08741 0.00000 0.00000 0.00001 0.00001 2.08742 R30 2.09196 0.00000 0.00000 0.00000 0.00000 2.09197 R31 2.08741 0.00000 0.00000 0.00000 0.00000 2.08742 A1 1.94716 0.00000 0.00000 -0.00001 -0.00001 1.94715 A2 2.11475 0.00000 0.00000 -0.00002 -0.00002 2.11474 A3 2.04676 0.00000 0.00000 -0.00001 -0.00001 2.04675 A4 2.14979 0.00000 0.00000 -0.00002 -0.00002 2.14977 A5 2.10348 0.00000 0.00000 0.00004 0.00004 2.10351 A6 2.01098 0.00000 0.00000 -0.00001 -0.00001 2.01097 A7 1.88575 0.00000 0.00000 0.00003 0.00003 1.88578 A8 2.16122 0.00000 0.00000 -0.00003 -0.00003 2.16120 A9 2.22798 0.00000 0.00000 -0.00001 -0.00001 2.22797 A10 1.86877 0.00000 0.00000 0.00002 0.00002 1.86878 A11 2.01438 0.00000 0.00000 -0.00001 -0.00001 2.01436 A12 2.33886 0.00000 0.00000 0.00003 0.00003 2.33888 A13 1.96912 0.00000 0.00000 0.00000 0.00000 1.96911 A14 1.94167 0.00000 0.00000 0.00000 0.00000 1.94167 A15 1.83710 0.00000 0.00000 0.00000 0.00000 1.83710 A16 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A17 1.92024 0.00000 0.00000 0.00000 0.00000 1.92024 A18 1.93641 0.00000 0.00000 0.00000 0.00000 1.93642 A19 1.90935 0.00000 0.00000 -0.00001 -0.00001 1.90934 A20 1.91457 0.00000 0.00000 0.00003 0.00003 1.91460 A21 1.94634 0.00000 0.00000 -0.00004 -0.00004 1.94630 A22 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A23 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A24 1.92258 0.00000 0.00000 0.00002 0.00002 1.92260 A25 1.90560 0.00000 0.00000 0.00000 0.00000 1.90561 A26 1.89133 0.00000 0.00000 0.00000 0.00000 1.89132 A27 2.00291 0.00000 0.00000 0.00000 0.00000 2.00291 A28 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 A29 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A30 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A31 1.89951 0.00000 0.00000 0.00000 0.00000 1.89950 A32 1.89148 0.00000 0.00000 0.00000 0.00000 1.89148 A33 2.01443 0.00000 0.00000 0.00000 0.00000 2.01443 A34 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495 A35 1.90384 0.00000 0.00000 0.00000 0.00000 1.90384 A36 1.88404 0.00000 0.00000 0.00000 0.00000 1.88403 A37 1.84999 0.00000 0.00000 -0.00001 -0.00001 1.84998 A38 1.98311 0.00000 0.00000 -0.00001 -0.00001 1.98310 A39 1.93550 0.00000 0.00000 0.00001 0.00001 1.93551 A40 1.90705 0.00000 0.00000 -0.00001 -0.00001 1.90704 A41 1.93184 0.00000 0.00000 0.00001 0.00001 1.93185 A42 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 A43 1.91152 0.00000 0.00000 0.00003 0.00003 1.91156 A44 1.90802 0.00000 0.00000 -0.00007 -0.00007 1.90795 A45 1.96540 0.00000 0.00000 0.00007 0.00007 1.96547 A46 1.84426 0.00000 0.00000 -0.00001 -0.00001 1.84425 A47 1.91442 0.00000 0.00000 0.00001 0.00001 1.91443 A48 1.91628 0.00000 0.00000 -0.00004 -0.00004 1.91624 A49 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A50 1.93924 0.00000 0.00000 0.00007 0.00007 1.93931 A51 1.91921 0.00000 0.00000 -0.00004 -0.00004 1.91917 A52 1.91057 0.00000 0.00000 0.00001 0.00001 1.91058 A53 1.85677 0.00000 0.00000 -0.00001 -0.00001 1.85676 A54 1.92356 0.00000 0.00000 -0.00004 -0.00004 1.92352 A55 1.93744 0.00000 0.00000 0.00000 0.00000 1.93744 A56 1.91384 0.00000 0.00000 0.00000 0.00000 1.91384 A57 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A58 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A59 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A60 1.85564 0.00000 0.00000 0.00000 0.00000 1.85564 D1 -1.45462 0.00000 0.00000 -0.00005 -0.00005 -1.45467 D2 1.37123 0.00000 0.00000 0.00004 0.00004 1.37127 D3 2.30537 0.00000 0.00000 0.00001 0.00001 2.30538 D4 -1.15196 0.00000 0.00000 0.00010 0.00010 -1.15186 D5 -0.73463 0.00000 0.00000 -0.00006 -0.00006 -0.73468 D6 1.35980 0.00000 0.00000 -0.00007 -0.00007 1.35973 D7 -2.83226 0.00000 0.00000 -0.00007 -0.00007 -2.83232 D8 1.81489 0.00000 0.00000 -0.00012 -0.00012 1.81477 D9 -2.37387 0.00000 0.00000 -0.00013 -0.00013 -2.37401 D10 -0.28274 0.00000 0.00000 -0.00013 -0.00013 -0.28287 D11 -0.73648 0.00000 0.00000 -0.00002 -0.00002 -0.73650 D12 2.53348 0.00000 0.00000 -0.00001 -0.00001 2.53348 D13 2.62308 0.00000 0.00000 -0.00007 -0.00007 2.62301 D14 -0.39014 0.00000 0.00000 -0.00006 -0.00006 -0.39020 D15 2.11963 0.00000 0.00000 0.00071 0.00071 2.12034 D16 -2.15053 0.00000 0.00000 0.00068 0.00068 -2.14985 D17 -0.01552 0.00000 0.00000 0.00063 0.00063 -0.01489 D18 -0.82054 0.00000 0.00000 0.00066 0.00066 -0.81987 D19 1.19249 0.00000 0.00000 0.00063 0.00063 1.19313 D20 -2.95568 0.00000 0.00000 0.00058 0.00058 -2.95510 D21 -0.38840 0.00000 0.00000 0.00004 0.00004 -0.38836 D22 -3.12943 0.00000 0.00000 -0.00006 -0.00006 -3.12948 D23 2.61847 0.00000 0.00000 0.00002 0.00002 2.61849 D24 -0.12256 0.00000 0.00000 -0.00008 -0.00008 -0.12264 D25 2.15127 0.00000 0.00000 -0.00052 -0.00052 2.15075 D26 -2.11080 0.00000 0.00000 -0.00050 -0.00050 -2.11130 D27 0.02397 0.00000 0.00000 -0.00049 -0.00049 0.02348 D28 -0.83597 0.00000 0.00000 -0.00050 -0.00050 -0.83647 D29 1.18515 0.00000 0.00000 -0.00049 -0.00049 1.18466 D30 -2.96327 0.00000 0.00000 -0.00047 -0.00047 -2.96375 D31 1.42963 0.00000 0.00000 -0.00001 -0.00001 1.42963 D32 -2.76323 0.00000 0.00000 -0.00001 -0.00001 -2.76324 D33 -0.66456 0.00000 0.00000 0.00000 0.00000 -0.66456 D34 -2.13737 0.00000 0.00000 0.00010 0.00010 -2.13727 D35 -0.04705 0.00000 0.00000 0.00010 0.00010 -0.04695 D36 2.05162 0.00000 0.00000 0.00011 0.00011 2.05173 D37 -2.54093 0.00000 0.00000 -0.00001 -0.00001 -2.54094 D38 1.72022 0.00000 0.00000 -0.00001 -0.00001 1.72022 D39 -0.40190 0.00000 0.00000 0.00000 0.00000 -0.40190 D40 1.61603 0.00000 0.00000 0.00000 0.00000 1.61603 D41 -0.40600 0.00000 0.00000 0.00000 0.00000 -0.40600 D42 -2.52813 0.00000 0.00000 0.00000 0.00000 -2.52812 D43 -0.43879 0.00000 0.00000 -0.00001 -0.00001 -0.43880 D44 -2.46082 0.00000 0.00000 -0.00001 -0.00001 -2.46083 D45 1.70023 0.00000 0.00000 0.00000 0.00000 1.70023 D46 0.69918 0.00000 0.00000 0.00044 0.00044 0.69962 D47 -1.41582 0.00000 0.00000 0.00044 0.00044 -1.41538 D48 2.83284 0.00000 0.00000 0.00043 0.00043 2.83327 D49 -1.42224 0.00000 0.00000 0.00048 0.00048 -1.42176 D50 2.74595 0.00000 0.00000 0.00048 0.00048 2.74642 D51 0.71142 0.00000 0.00000 0.00047 0.00047 0.71189 D52 2.82933 0.00000 0.00000 0.00046 0.00046 2.82979 D53 0.71433 0.00000 0.00000 0.00046 0.00046 0.71479 D54 -1.32020 0.00000 0.00000 0.00046 0.00046 -1.31974 D55 3.06503 0.00000 0.00000 -0.00001 -0.00001 3.06501 D56 -1.19613 0.00000 0.00000 -0.00002 -0.00002 -1.19615 D57 0.91841 0.00000 0.00000 -0.00002 -0.00002 0.91839 D58 -1.07648 0.00000 0.00000 -0.00001 -0.00001 -1.07649 D59 0.94555 0.00000 0.00000 -0.00001 -0.00001 0.94554 D60 3.06009 0.00000 0.00000 -0.00001 -0.00001 3.06008 D61 0.94545 0.00000 0.00000 -0.00001 -0.00001 0.94544 D62 2.96747 0.00000 0.00000 -0.00001 -0.00001 2.96747 D63 -1.20117 0.00000 0.00000 -0.00001 -0.00001 -1.20118 D64 -0.29903 0.00000 0.00000 0.00005 0.00005 -0.29899 D65 -2.44241 0.00000 0.00000 0.00006 0.00006 -2.44235 D66 1.80098 0.00000 0.00000 0.00006 0.00006 1.80104 D67 -2.44335 0.00000 0.00000 0.00004 0.00004 -2.44331 D68 1.69646 0.00000 0.00000 0.00006 0.00006 1.69652 D69 -0.34333 0.00000 0.00000 0.00005 0.00005 -0.34328 D70 1.81953 0.00000 0.00000 0.00004 0.00004 1.81958 D71 -0.32384 0.00000 0.00000 0.00006 0.00006 -0.32378 D72 -2.36364 0.00000 0.00000 0.00006 0.00006 -2.36358 D73 -1.38161 0.00000 0.00000 -0.00069 -0.00069 -1.38231 D74 0.73203 0.00000 0.00000 -0.00063 -0.00063 0.73140 D75 2.86646 0.00000 0.00000 -0.00066 -0.00066 2.86579 D76 2.76806 0.00000 0.00000 -0.00079 -0.00079 2.76727 D77 -1.40148 0.00000 0.00000 -0.00073 -0.00073 -1.40221 D78 0.73295 0.00000 0.00000 -0.00076 -0.00076 0.73219 D79 0.74874 0.00000 0.00000 -0.00076 -0.00076 0.74798 D80 2.86238 0.00000 0.00000 -0.00070 -0.00070 2.86168 D81 -1.28638 0.00000 0.00000 -0.00073 -0.00073 -1.28711 D82 -1.09463 0.00000 0.00000 0.00011 0.00011 -1.09453 D83 1.02147 0.00000 0.00000 0.00011 0.00011 1.02158 D84 3.05748 0.00000 0.00000 0.00011 0.00011 3.05759 D85 1.02024 0.00000 0.00000 0.00016 0.00016 1.02041 D86 3.13634 0.00000 0.00000 0.00017 0.00017 3.13651 D87 -1.11083 0.00000 0.00000 0.00017 0.00017 -1.11066 D88 3.05665 0.00000 0.00000 0.00014 0.00014 3.05678 D89 -1.11043 0.00000 0.00000 0.00014 0.00014 -1.11029 D90 0.92558 0.00000 0.00000 0.00014 0.00014 0.92572 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001860 0.001800 NO RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-6.977481D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205479 -0.976134 -0.913648 2 6 0 -1.090442 -0.737038 -0.993802 3 6 0 -0.515345 0.470208 -0.568247 4 6 0 0.853425 0.410902 -0.825632 5 1 0 -0.822173 -1.227325 -1.924940 6 6 0 1.984798 1.341177 -0.599974 7 1 0 2.524321 1.593502 -1.530608 8 1 0 1.637573 2.296204 -0.167427 9 6 0 -1.256678 1.523127 0.188493 10 1 0 -0.731862 1.728453 1.144241 11 1 0 -1.237823 2.474616 -0.379570 12 6 0 2.939932 0.595392 0.386786 13 1 0 3.412166 1.331167 1.060003 14 1 0 3.754986 0.132689 -0.200079 15 6 0 2.259777 -0.504135 1.242413 16 1 0 3.031062 -1.017337 1.841313 17 1 0 1.572177 -0.014330 1.956989 18 6 0 1.441606 -1.570608 0.439343 19 1 0 0.512478 -1.805580 0.987670 20 1 0 2.005117 -2.516239 0.360917 21 1 0 1.806115 -1.349730 -1.730101 22 6 0 -2.310695 -1.277943 -0.316791 23 1 0 -3.127109 -1.393238 -1.060209 24 1 0 -2.099664 -2.301085 0.057696 25 6 0 -2.787891 -0.386622 0.843212 26 1 0 -2.162426 -0.574434 1.737163 27 6 0 -2.709461 1.100569 0.466775 28 1 0 -3.330333 1.288845 -0.430200 29 1 0 -3.821848 -0.655075 1.124352 30 1 0 -3.134949 1.722005 1.274827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309728 0.000000 3 C 2.274300 1.403309 0.000000 4 C 1.433722 2.263772 1.394021 0.000000 5 H 2.279733 1.085987 2.194624 2.588415 0.000000 6 C 2.464885 3.732449 2.647698 1.482005 4.028873 7 H 2.953475 4.334292 3.380458 2.165047 4.394495 8 H 3.384043 4.162393 2.851310 2.145340 4.642678 9 C 3.677395 2.556130 1.493609 2.591916 3.495765 10 H 3.911904 3.283055 2.136043 2.851224 4.262001 11 H 4.261765 3.273183 2.138978 2.971735 4.033026 12 C 2.677527 4.463777 3.587018 2.420229 4.777009 13 H 3.753452 5.363680 4.337948 3.309028 5.778009 14 H 2.870306 4.986441 4.299440 2.981237 5.076925 15 C 2.446002 4.034707 3.453858 2.663068 4.478118 16 H 3.305187 5.010314 4.538257 3.727542 5.392233 17 H 3.049605 4.039679 3.311999 2.905238 4.719495 18 C 1.496576 3.026550 3.001637 2.423324 3.291257 19 H 2.187062 2.763578 2.942195 2.883939 3.255605 20 H 2.153104 3.818809 4.016832 3.361911 3.857462 21 H 1.080247 3.050831 3.170371 2.196704 2.638341 22 C 3.579219 1.496643 2.518441 3.622537 2.191895 23 H 4.355086 2.140799 3.245885 4.376596 2.467391 24 H 3.690931 2.137854 3.252989 4.105591 2.591484 25 C 4.402396 2.525618 2.809065 4.084149 3.497641 26 H 4.304759 2.938326 3.019781 4.078501 3.953928 27 C 4.641662 2.851545 2.506546 3.852287 3.834221 28 H 5.092881 3.072289 2.934856 4.293132 3.854377 29 H 5.434201 3.457438 3.881253 5.176575 4.315519 30 H 5.559559 3.920915 3.438931 4.694470 4.928081 6 7 8 9 10 6 C 0.000000 7 H 1.104913 0.000000 8 H 1.104418 1.771546 0.000000 9 C 3.340951 4.154060 3.016788 0.000000 10 H 3.251540 4.216131 2.767135 1.109525 0.000000 11 H 3.423237 4.031747 2.888726 1.108324 1.770524 12 C 1.562745 2.201217 2.212702 4.302504 3.916585 13 H 2.189293 2.751064 2.363696 4.753365 4.163880 14 H 2.180349 2.327835 3.027424 5.215465 4.948279 15 C 2.622057 3.487078 3.196355 4.193565 3.734165 16 H 3.552062 4.294545 4.117815 5.250761 4.710082 17 H 2.923305 3.956644 3.139424 3.673386 3.001074 18 C 3.139065 3.881310 3.919031 4.112767 4.013060 19 H 3.819741 4.684335 4.407348 3.853425 3.749972 20 H 3.975346 4.553834 4.855290 5.194758 5.110975 21 H 2.924054 3.036154 3.970288 4.616818 4.917152 22 C 5.038973 5.752907 5.327819 3.035170 3.696721 23 H 5.815534 6.409411 6.091899 3.682791 4.510184 24 H 5.511935 6.250741 5.928970 3.918205 4.391883 25 C 5.276991 6.146179 5.272919 2.533854 2.965032 26 H 5.131398 6.110964 5.129134 2.760167 2.775133 27 C 4.819950 5.623611 4.552852 1.538368 2.182681 28 H 5.318099 5.964955 5.075816 2.176629 3.069881 29 H 6.377732 7.237318 6.339087 3.492921 3.902514 30 H 5.465503 6.317778 5.018642 2.178894 2.406641 11 12 13 14 15 11 H 0.000000 12 C 4.644612 0.000000 13 H 5.000224 1.103445 0.000000 14 H 5.517697 1.105810 1.772478 0.000000 15 C 4.872063 1.550378 2.174767 2.173011 0.000000 16 H 5.945540 2.173672 2.504228 2.452327 1.103150 17 H 4.421590 2.169805 2.449593 3.072330 1.106039 18 C 4.920752 2.634255 3.562110 2.943095 1.565787 19 H 4.822135 3.466737 4.272307 3.959987 2.193560 20 H 5.997801 3.249122 4.155844 3.223907 2.211435 21 H 5.071008 3.090349 4.189426 2.887323 3.123568 22 C 3.903421 5.619030 6.438490 6.228643 4.890716 23 H 4.358092 6.546559 7.394579 7.101514 5.925463 24 H 4.872504 5.821977 6.676687 6.345599 4.861821 25 C 3.476290 5.829291 6.437275 6.645854 5.064792 26 H 3.825200 5.406115 5.930088 6.266474 4.450348 27 C 2.184038 5.672499 6.154625 6.570431 5.279206 28 H 2.405663 6.361176 6.905345 7.182715 6.104239 29 H 4.328271 6.915877 7.502017 7.731953 6.084643 30 H 2.627268 6.241959 6.562288 7.223051 5.836079 16 17 18 19 20 16 H 0.000000 17 H 1.774191 0.000000 18 C 2.190434 2.177682 0.000000 19 H 2.773680 2.295892 1.104153 0.000000 20 H 2.343255 2.999072 1.103591 1.768001 0.000000 21 H 3.790248 3.928441 2.210914 3.044269 2.402644 22 C 5.767123 4.673702 3.838900 3.154413 4.540804 23 H 6.817859 5.752230 4.811785 4.196478 5.442470 24 H 5.581546 4.724296 3.635910 2.816675 4.121585 25 C 5.937527 4.515450 4.410621 3.595378 5.266954 26 H 5.213381 3.782764 3.957998 3.038515 4.799279 27 C 6.271243 4.668636 4.936324 4.370118 5.943043 28 H 7.137619 5.606383 5.630628 5.133519 6.600875 29 H 6.899830 5.495393 5.386222 4.486505 6.164438 30 H 6.770864 5.063323 5.699490 5.082326 6.724449 21 22 23 24 25 21 H 0.000000 22 C 4.353243 0.000000 23 H 4.978689 1.110178 0.000000 24 H 4.399592 1.109772 1.769051 0.000000 25 C 5.352981 1.538758 2.179760 2.180793 0.000000 26 H 5.326568 2.176152 3.070235 2.409538 1.107081 27 C 5.587545 2.535806 2.953842 3.480007 1.536097 28 H 5.919030 2.764222 2.762567 3.826249 2.173249 29 H 6.348576 2.179092 2.408288 2.610176 1.104615 30 H 6.548226 3.494614 3.893223 4.328796 2.180148 26 27 28 29 30 26 H 0.000000 27 C 2.172273 0.000000 28 H 3.087601 1.107021 0.000000 29 H 1.770797 2.179931 2.537133 0.000000 30 H 2.536373 1.104613 1.770005 2.478907 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 6 0 1.209863 -0.991244 -0.891360 2 6 0 -1.085147 -0.749580 -0.988169 3 6 0 -0.510034 0.464349 -0.582093 4 6 0 0.859964 0.397818 -0.831040 5 1 0 -0.812882 -1.257593 -1.908583 6 6 0 1.991879 1.330109 -0.616709 7 1 0 2.536791 1.564103 -1.548991 8 1 0 1.644172 2.293641 -0.203859 9 6 0 -1.253373 1.532494 0.150970 10 1 0 -0.733233 1.754638 1.105513 11 1 0 -1.229721 2.473210 -0.434588 12 6 0 2.940373 0.601117 0.388825 13 1 0 3.410426 1.348451 1.050741 14 1 0 3.757646 0.126115 -0.184982 15 6 0 2.253630 -0.481077 1.261128 16 1 0 3.020769 -0.984419 1.873570 17 1 0 1.563185 0.023173 1.962797 18 6 0 1.437710 -1.560850 0.473694 19 1 0 0.505253 -1.783915 1.021344 20 1 0 1.999844 -2.508782 0.415875 21 1 0 1.814103 -1.381044 -1.697513 22 6 0 -2.309981 -1.275609 -0.307717 23 1 0 -3.122668 -1.403263 -1.053196 24 1 0 -2.102863 -2.291978 0.086859 25 6 0 -2.791625 -0.361998 0.832946 26 1 0 -2.171252 -0.534254 1.733554 27 6 0 -2.708402 1.117785 0.429329 28 1 0 -3.324165 1.290441 -0.474287 29 1 0 -3.827559 -0.623324 1.113524 30 1 0 -3.136985 1.754914 1.223402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335106 0.6665184 0.5961159 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5511382278 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_TS+pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000005 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.903656748748E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0021 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 6 -0.000000347 0.000000062 -0.000000826 2 6 0.000000532 -0.000000596 0.000000653 3 6 0.000000514 0.000000533 -0.000000811 4 6 -0.000000494 -0.000000035 0.000001723 5 1 -0.000000022 0.000000135 -0.000000059 6 6 0.000000049 -0.000000018 -0.000000243 7 1 0.000000009 -0.000000012 0.000000005 8 1 0.000000005 0.000000010 -0.000000025 9 6 -0.000000045 0.000000046 -0.000000179 10 1 0.000000003 0.000000000 -0.000000010 11 1 -0.000000045 0.000000005 -0.000000008 12 6 -0.000000037 -0.000000114 -0.000000072 13 1 0.000000001 0.000000009 -0.000000004 14 1 0.000000003 0.000000000 0.000000009 15 6 -0.000000062 0.000000104 -0.000000072 16 1 -0.000000005 -0.000000008 0.000000006 17 1 0.000000005 0.000000010 0.000000009 18 6 -0.000000047 -0.000000034 0.000000034 19 1 -0.000000017 -0.000000054 -0.000000026 20 1 0.000000038 0.000000011 0.000000006 21 1 0.000000026 -0.000000014 -0.000000023 22 6 -0.000000109 -0.000000033 -0.000000068 23 1 -0.000000005 0.000000002 0.000000007 24 1 -0.000000018 0.000000020 0.000000012 25 6 -0.000000013 -0.000000012 -0.000000037 26 1 0.000000026 -0.000000010 -0.000000024 27 6 0.000000024 -0.000000003 0.000000016 28 1 0.000000034 0.000000004 -0.000000017 29 1 0.000000010 0.000000003 0.000000031 30 1 -0.000000014 -0.000000010 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001723 RMS 0.000000269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000946 RMS 0.000000150 Search for a saddle point. Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31646 0.00090 0.00116 0.00190 0.00279 Eigenvalues --- 0.00766 0.00910 0.01247 0.01384 0.01952 Eigenvalues --- 0.02103 0.02632 0.02881 0.03039 0.03048 Eigenvalues --- 0.03066 0.03116 0.03210 0.03333 0.03373 Eigenvalues --- 0.03422 0.03477 0.03908 0.04094 0.04371 Eigenvalues --- 0.04560 0.04707 0.05698 0.05973 0.06437 Eigenvalues --- 0.06566 0.06666 0.06822 0.06868 0.07072 Eigenvalues --- 0.07127 0.07360 0.07464 0.07599 0.07832 Eigenvalues --- 0.08333 0.09206 0.09514 0.09615 0.09836 Eigenvalues --- 0.10185 0.11673 0.13192 0.14711 0.15556 Eigenvalues --- 0.15895 0.16638 0.17548 0.24090 0.24409 Eigenvalues --- 0.24515 0.24748 0.25267 0.25374 0.25383 Eigenvalues --- 0.25399 0.25442 0.25449 0.25472 0.25543 Eigenvalues --- 0.26117 0.26282 0.26886 0.27049 0.27406 Eigenvalues --- 0.27572 0.30311 0.31498 0.32324 0.33121 Eigenvalues --- 0.34037 0.35742 0.36071 0.38641 0.40971 Eigenvalues --- 0.42352 0.43612 0.49942 0.58619 Eigenvectors required to have negative eigenvalues: A10 A7 R7 A12 A9 1 0.44160 0.40515 0.33951 -0.32614 -0.29876 R4 D1 R1 D11 A11 1 -0.20792 0.20679 -0.15913 0.14329 -0.12412 RFO step: Lambda0=5.292016825D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000896 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 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R2 2.82812 0.00000 0.00000 0.00000 0.00000 2.82812 R3 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R4 2.65187 0.00000 0.00000 0.00000 0.00000 2.65187 R5 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R6 2.82825 0.00000 0.00000 0.00000 0.00000 2.82825 R7 2.63432 0.00000 0.00000 0.00000 0.00000 2.63432 R8 2.82251 0.00000 0.00000 0.00000 0.00000 2.82251 R9 2.80058 0.00000 0.00000 0.00000 0.00000 2.80058 R10 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 R11 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R12 2.95316 0.00000 0.00000 0.00000 0.00000 2.95316 R13 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 R14 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 R15 2.90709 0.00000 0.00000 0.00000 0.00000 2.90709 R16 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 R17 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 R18 2.92979 0.00000 0.00000 0.00000 0.00000 2.92979 R19 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R20 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R21 2.95891 0.00000 0.00000 0.00000 0.00000 2.95891 R22 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 R23 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 R24 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 R25 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 R26 2.90783 0.00000 0.00000 0.00000 0.00000 2.90783 R27 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R28 2.90280 0.00000 0.00000 0.00000 0.00000 2.90280 R29 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R30 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 R31 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A1 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A2 2.11474 0.00000 0.00000 0.00000 0.00000 2.11474 A3 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 A4 2.14977 0.00000 0.00000 0.00000 0.00000 2.14977 A5 2.10351 0.00000 0.00000 0.00000 0.00000 2.10351 A6 2.01097 0.00000 0.00000 0.00000 0.00000 2.01097 A7 1.88578 0.00000 0.00000 0.00000 0.00000 1.88578 A8 2.16120 0.00000 0.00000 0.00000 0.00000 2.16120 A9 2.22797 0.00000 0.00000 0.00000 0.00000 2.22797 A10 1.86878 0.00000 0.00000 0.00001 0.00001 1.86879 A11 2.01436 0.00000 0.00000 0.00000 0.00000 2.01436 A12 2.33888 0.00000 0.00000 0.00001 0.00001 2.33889 A13 1.96911 0.00000 0.00000 0.00000 0.00000 1.96911 A14 1.94167 0.00000 0.00000 0.00000 0.00000 1.94167 A15 1.83710 0.00000 0.00000 0.00000 0.00000 1.83710 A16 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A17 1.92024 0.00000 0.00000 0.00000 0.00000 1.92024 A18 1.93642 0.00000 0.00000 0.00000 0.00000 1.93642 A19 1.90934 0.00000 0.00000 0.00000 0.00000 1.90934 A20 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A21 1.94630 0.00000 0.00000 0.00000 0.00000 1.94630 A22 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A23 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A24 1.92260 0.00000 0.00000 0.00000 0.00000 1.92260 A25 1.90561 0.00000 0.00000 0.00000 0.00000 1.90561 A26 1.89132 0.00000 0.00000 0.00000 0.00000 1.89132 A27 2.00291 0.00000 0.00000 0.00000 0.00000 2.00291 A28 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 A29 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A30 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A31 1.89950 0.00000 0.00000 0.00000 0.00000 1.89951 A32 1.89148 0.00000 0.00000 0.00000 0.00000 1.89148 A33 2.01443 0.00000 0.00000 0.00000 0.00000 2.01443 A34 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495 A35 1.90384 0.00000 0.00000 0.00000 0.00000 1.90384 A36 1.88403 0.00000 0.00000 0.00000 0.00000 1.88403 A37 1.84998 0.00000 0.00000 0.00000 0.00000 1.84998 A38 1.98310 0.00000 0.00000 0.00000 0.00000 1.98310 A39 1.93551 0.00000 0.00000 0.00000 0.00000 1.93551 A40 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A41 1.93185 0.00000 0.00000 0.00000 0.00000 1.93184 A42 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 A43 1.91156 0.00000 0.00000 0.00000 0.00000 1.91156 A44 1.90795 0.00000 0.00000 0.00000 0.00000 1.90795 A45 1.96547 0.00000 0.00000 0.00000 0.00000 1.96547 A46 1.84425 0.00000 0.00000 0.00000 0.00000 1.84425 A47 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A48 1.91624 0.00000 0.00000 0.00000 0.00000 1.91624 A49 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A50 1.93931 0.00000 0.00000 0.00000 0.00000 1.93931 A51 1.91917 0.00000 0.00000 0.00000 0.00000 1.91918 A52 1.91058 0.00000 0.00000 0.00000 0.00000 1.91058 A53 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A54 1.92352 0.00000 0.00000 0.00000 0.00000 1.92352 A55 1.93744 0.00000 0.00000 0.00000 0.00000 1.93744 A56 1.91384 0.00000 0.00000 0.00000 0.00000 1.91384 A57 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A58 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A59 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A60 1.85564 0.00000 0.00000 0.00000 0.00000 1.85564 D1 -1.45467 0.00000 0.00000 -0.00001 -0.00001 -1.45468 D2 1.37127 0.00000 0.00000 0.00001 0.00001 1.37128 D3 2.30538 0.00000 0.00000 -0.00001 -0.00001 2.30538 D4 -1.15186 0.00000 0.00000 0.00001 0.00001 -1.15185 D5 -0.73468 0.00000 0.00000 0.00000 0.00000 -0.73468 D6 1.35973 0.00000 0.00000 0.00000 0.00000 1.35973 D7 -2.83232 0.00000 0.00000 0.00000 0.00000 -2.83232 D8 1.81477 0.00000 0.00000 0.00000 0.00000 1.81477 D9 -2.37401 0.00000 0.00000 0.00000 0.00000 -2.37401 D10 -0.28287 0.00000 0.00000 0.00000 0.00000 -0.28287 D11 -0.73650 0.00000 0.00000 0.00000 0.00000 -0.73650 D12 2.53348 0.00000 0.00000 0.00000 0.00000 2.53347 D13 2.62301 0.00000 0.00000 0.00000 0.00000 2.62301 D14 -0.39020 0.00000 0.00000 0.00000 0.00000 -0.39021 D15 2.12034 0.00000 0.00000 0.00000 0.00000 2.12033 D16 -2.14985 0.00000 0.00000 0.00000 0.00000 -2.14985 D17 -0.01489 0.00000 0.00000 0.00000 0.00000 -0.01489 D18 -0.81987 0.00000 0.00000 0.00000 0.00000 -0.81988 D19 1.19313 0.00000 0.00000 0.00000 0.00000 1.19312 D20 -2.95510 0.00000 0.00000 0.00000 0.00000 -2.95510 D21 -0.38836 0.00000 0.00000 0.00002 0.00002 -0.38834 D22 -3.12948 0.00000 0.00000 -0.00001 -0.00001 -3.12949 D23 2.61849 0.00000 0.00000 0.00002 0.00002 2.61851 D24 -0.12264 0.00000 0.00000 0.00000 0.00000 -0.12264 D25 2.15075 0.00000 0.00000 0.00001 0.00001 2.15076 D26 -2.11130 0.00000 0.00000 0.00001 0.00001 -2.11129 D27 0.02348 0.00000 0.00000 0.00001 0.00001 0.02349 D28 -0.83647 0.00000 0.00000 0.00001 0.00001 -0.83647 D29 1.18466 0.00000 0.00000 0.00001 0.00001 1.18466 D30 -2.96375 0.00000 0.00000 0.00000 0.00000 -2.96374 D31 1.42963 0.00000 0.00000 -0.00001 -0.00001 1.42961 D32 -2.76324 0.00000 0.00000 -0.00001 -0.00001 -2.76325 D33 -0.66456 0.00000 0.00000 -0.00001 -0.00001 -0.66457 D34 -2.13727 0.00000 0.00000 0.00001 0.00001 -2.13726 D35 -0.04695 0.00000 0.00000 0.00001 0.00001 -0.04693 D36 2.05173 0.00000 0.00000 0.00001 0.00001 2.05174 D37 -2.54094 0.00000 0.00000 0.00001 0.00001 -2.54093 D38 1.72022 0.00000 0.00000 0.00001 0.00001 1.72022 D39 -0.40190 0.00000 0.00000 0.00001 0.00001 -0.40190 D40 1.61603 0.00000 0.00000 0.00001 0.00001 1.61604 D41 -0.40600 0.00000 0.00000 0.00001 0.00001 -0.40600 D42 -2.52812 0.00000 0.00000 0.00001 0.00001 -2.52812 D43 -0.43880 0.00000 0.00000 0.00001 0.00001 -0.43879 D44 -2.46083 0.00000 0.00000 0.00001 0.00001 -2.46082 D45 1.70023 0.00000 0.00000 0.00001 0.00001 1.70024 D46 0.69962 0.00000 0.00000 0.00000 0.00000 0.69961 D47 -1.41538 0.00000 0.00000 0.00000 0.00000 -1.41539 D48 2.83327 0.00000 0.00000 0.00000 0.00000 2.83327 D49 -1.42176 0.00000 0.00000 -0.00001 -0.00001 -1.42177 D50 2.74642 0.00000 0.00000 -0.00001 -0.00001 2.74642 D51 0.71189 0.00000 0.00000 -0.00001 -0.00001 0.71189 D52 2.82979 0.00000 0.00000 -0.00001 -0.00001 2.82978 D53 0.71479 0.00000 0.00000 -0.00001 -0.00001 0.71478 D54 -1.31974 0.00000 0.00000 -0.00001 -0.00001 -1.31975 D55 3.06501 0.00000 0.00000 0.00000 0.00000 3.06502 D56 -1.19615 0.00000 0.00000 0.00000 0.00000 -1.19614 D57 0.91839 0.00000 0.00000 0.00000 0.00000 0.91840 D58 -1.07649 0.00000 0.00000 0.00000 0.00000 -1.07648 D59 0.94554 0.00000 0.00000 0.00000 0.00000 0.94554 D60 3.06008 0.00000 0.00000 0.00000 0.00000 3.06008 D61 0.94544 0.00000 0.00000 0.00000 0.00000 0.94544 D62 2.96747 0.00000 0.00000 0.00000 0.00000 2.96747 D63 -1.20118 0.00000 0.00000 0.00000 0.00000 -1.20118 D64 -0.29899 0.00000 0.00000 -0.00001 -0.00001 -0.29899 D65 -2.44235 0.00000 0.00000 -0.00001 -0.00001 -2.44235 D66 1.80104 0.00000 0.00000 -0.00001 -0.00001 1.80103 D67 -2.44331 0.00000 0.00000 -0.00001 -0.00001 -2.44331 D68 1.69652 0.00000 0.00000 -0.00001 -0.00001 1.69651 D69 -0.34328 0.00000 0.00000 -0.00001 -0.00001 -0.34329 D70 1.81958 0.00000 0.00000 -0.00001 -0.00001 1.81957 D71 -0.32378 0.00000 0.00000 -0.00001 -0.00001 -0.32379 D72 -2.36358 0.00000 0.00000 -0.00001 -0.00001 -2.36359 D73 -1.38231 0.00000 0.00000 0.00001 0.00001 -1.38230 D74 0.73140 0.00000 0.00000 0.00001 0.00001 0.73140 D75 2.86579 0.00000 0.00000 0.00001 0.00001 2.86580 D76 2.76727 0.00000 0.00000 0.00001 0.00001 2.76728 D77 -1.40221 0.00000 0.00000 0.00001 0.00001 -1.40220 D78 0.73219 0.00000 0.00000 0.00001 0.00001 0.73219 D79 0.74798 0.00000 0.00000 0.00001 0.00001 0.74799 D80 2.86168 0.00000 0.00000 0.00001 0.00001 2.86169 D81 -1.28711 0.00000 0.00000 0.00001 0.00001 -1.28710 D82 -1.09453 0.00000 0.00000 0.00000 0.00000 -1.09453 D83 1.02158 0.00000 0.00000 0.00000 0.00000 1.02158 D84 3.05759 0.00000 0.00000 0.00000 0.00000 3.05759 D85 1.02041 0.00000 0.00000 0.00000 0.00000 1.02040 D86 3.13651 0.00000 0.00000 0.00000 0.00000 3.13651 D87 -1.11066 0.00000 0.00000 0.00000 0.00000 -1.11066 D88 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D89 -1.11029 0.00000 0.00000 0.00000 0.00000 -1.11030 D90 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-2.093352D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,18) 1.4966 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0802 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R5 R(2,5) 1.086 -DE/DX = 0.0 ! ! R6 R(2,22) 1.4966 -DE/DX = 0.0 ! ! R7 R(3,4) 1.394 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4936 -DE/DX = 0.0 ! ! R9 R(4,6) 1.482 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1049 -DE/DX = 0.0 ! ! R11 R(6,8) 1.1044 -DE/DX = 0.0 ! ! R12 R(6,12) 1.5627 -DE/DX = 0.0 ! ! R13 R(9,10) 1.1095 -DE/DX = 0.0 ! ! R14 R(9,11) 1.1083 -DE/DX = 0.0 ! ! R15 R(9,27) 1.5384 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1034 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1058 -DE/DX = 0.0 ! ! R18 R(12,15) 1.5504 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1031 -DE/DX = 0.0 ! ! R20 R(15,17) 1.106 -DE/DX = 0.0 ! ! R21 R(15,18) 1.5658 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1042 -DE/DX = 0.0 ! ! R23 R(18,20) 1.1036 -DE/DX = 0.0 ! ! R24 R(22,23) 1.1102 -DE/DX = 0.0 ! ! R25 R(22,24) 1.1098 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5388 -DE/DX = 0.0 ! ! R27 R(25,26) 1.1071 -DE/DX = 0.0 ! ! R28 R(25,27) 1.5361 -DE/DX = 0.0 ! ! R29 R(25,29) 1.1046 -DE/DX = 0.0 ! ! R30 R(27,28) 1.107 -DE/DX = 0.0 ! ! R31 R(27,30) 1.1046 -DE/DX = 0.0 ! ! A1 A(4,1,18) 111.5634 -DE/DX = 0.0 ! ! A2 A(4,1,21) 121.1655 -DE/DX = 0.0 ! ! A3 A(18,1,21) 117.27 -DE/DX = 0.0 ! ! A4 A(3,2,5) 123.1728 -DE/DX = 0.0 ! ! A5 A(3,2,22) 120.5224 -DE/DX = 0.0 ! ! A6 A(5,2,22) 115.22 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0473 -DE/DX = 0.0 ! ! A8 A(2,3,9) 123.8275 -DE/DX = 0.0 ! ! A9 A(4,3,9) 127.6533 -DE/DX = 0.0 ! ! A10 A(1,4,3) 107.0734 -DE/DX = 0.0 ! ! A11 A(1,4,6) 115.4146 -DE/DX = 0.0 ! ! A12 A(3,4,6) 134.0081 -DE/DX = 0.0 ! ! A13 A(4,6,7) 112.8219 -DE/DX = 0.0 ! ! A14 A(4,6,8) 111.2493 -DE/DX = 0.0 ! ! A15 A(4,6,12) 105.2582 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6137 -DE/DX = 0.0 ! ! A17 A(7,6,12) 110.0216 -DE/DX = 0.0 ! ! A18 A(8,6,12) 110.9486 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.3973 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.6985 -DE/DX = 0.0 ! ! A21 A(3,9,27) 111.5147 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.9374 -DE/DX = 0.0 ! ! A23 A(10,9,27) 109.9806 -DE/DX = 0.0 ! ! A24 A(11,9,27) 110.1569 -DE/DX = 0.0 ! ! A25 A(6,12,13) 109.1832 -DE/DX = 0.0 ! ! A26 A(6,12,14) 108.3649 -DE/DX = 0.0 ! ! A27 A(6,12,15) 114.7584 -DE/DX = 0.0 ! ! A28 A(13,12,14) 106.7 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.9011 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.6322 -DE/DX = 0.0 ! ! A31 A(12,15,16) 108.8336 -DE/DX = 0.0 ! ! A32 A(12,15,17) 108.374 -DE/DX = 0.0 ! ! A33 A(12,15,18) 115.4184 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.8535 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.0819 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9472 -DE/DX = 0.0 ! ! A37 A(1,18,15) 105.996 -DE/DX = 0.0 ! ! A38 A(1,18,19) 113.6234 -DE/DX = 0.0 ! ! A39 A(1,18,20) 110.8967 -DE/DX = 0.0 ! ! A40 A(15,18,19) 109.2654 -DE/DX = 0.0 ! ! A41 A(15,18,20) 110.6866 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.4166 -DE/DX = 0.0 ! ! A43 A(2,22,23) 109.5241 -DE/DX = 0.0 ! ! A44 A(2,22,24) 109.3176 -DE/DX = 0.0 ! ! A45 A(2,22,25) 112.6133 -DE/DX = 0.0 ! ! A46 A(23,22,24) 105.6679 -DE/DX = 0.0 ! ! A47 A(23,22,25) 109.6887 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.7926 -DE/DX = 0.0 ! ! A49 A(22,25,26) 109.588 -DE/DX = 0.0 ! ! A50 A(22,25,27) 111.1144 -DE/DX = 0.0 ! ! A51 A(22,25,29) 109.9606 -DE/DX = 0.0 ! ! A52 A(26,25,27) 109.4681 -DE/DX = 0.0 ! ! A53 A(26,25,29) 106.3846 -DE/DX = 0.0 ! ! A54 A(27,25,29) 110.2095 -DE/DX = 0.0 ! ! A55 A(9,27,25) 111.007 -DE/DX = 0.0 ! ! A56 A(9,27,28) 109.6552 -DE/DX = 0.0 ! ! A57 A(9,27,30) 109.972 -DE/DX = 0.0 ! ! A58 A(25,27,28) 109.5474 -DE/DX = 0.0 ! ! A59 A(25,27,30) 110.2267 -DE/DX = 0.0 ! ! A60 A(28,27,30) 106.3205 -DE/DX = 0.0 ! ! D1 D(18,1,4,3) -83.3464 -DE/DX = 0.0 ! ! D2 D(18,1,4,6) 78.5679 -DE/DX = 0.0 ! ! D3 D(21,1,4,3) 132.0887 -DE/DX = 0.0 ! ! D4 D(21,1,4,6) -65.9969 -DE/DX = 0.0 ! ! D5 D(4,1,18,15) -42.0942 -DE/DX = 0.0 ! ! D6 D(4,1,18,19) 77.9066 -DE/DX = 0.0 ! ! D7 D(4,1,18,20) -162.2801 -DE/DX = 0.0 ! ! D8 D(21,1,18,15) 103.9787 -DE/DX = 0.0 ! ! D9 D(21,1,18,19) -136.0206 -DE/DX = 0.0 ! ! D10 D(21,1,18,20) -16.2072 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) -42.1983 -DE/DX = 0.0 ! ! D12 D(5,2,3,9) 145.1575 -DE/DX = 0.0 ! ! D13 D(22,2,3,4) 150.2873 -DE/DX = 0.0 ! ! D14 D(22,2,3,9) -22.357 -DE/DX = 0.0 ! ! D15 D(3,2,22,23) 121.4863 -DE/DX = 0.0 ! ! D16 D(3,2,22,24) -123.1774 -DE/DX = 0.0 ! ! D17 D(3,2,22,25) -0.8531 -DE/DX = 0.0 ! ! D18 D(5,2,22,23) -46.9752 -DE/DX = 0.0 ! ! D19 D(5,2,22,24) 68.3611 -DE/DX = 0.0 ! ! D20 D(5,2,22,25) -169.3145 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -22.2514 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -179.3062 -DE/DX = 0.0 ! ! D23 D(9,3,4,1) 150.0284 -DE/DX = 0.0 ! ! D24 D(9,3,4,6) -7.0265 -DE/DX = 0.0 ! ! D25 D(2,3,9,10) 123.229 -DE/DX = 0.0 ! ! D26 D(2,3,9,11) -120.9687 -DE/DX = 0.0 ! ! D27 D(2,3,9,27) 1.3452 -DE/DX = 0.0 ! ! D28 D(4,3,9,10) -47.9264 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) 67.8759 -DE/DX = 0.0 ! ! D30 D(4,3,9,27) -169.8102 -DE/DX = 0.0 ! ! D31 D(1,4,6,7) 81.9115 -DE/DX = 0.0 ! ! D32 D(1,4,6,8) -158.3218 -DE/DX = 0.0 ! ! D33 D(1,4,6,12) -38.0764 -DE/DX = 0.0 ! ! D34 D(3,4,6,7) -122.4566 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) -2.6899 -DE/DX = 0.0 ! ! D36 D(3,4,6,12) 117.5556 -DE/DX = 0.0 ! ! D37 D(4,6,12,13) -145.585 -DE/DX = 0.0 ! ! D38 D(4,6,12,14) 98.5611 -DE/DX = 0.0 ! ! D39 D(4,6,12,15) -23.0274 -DE/DX = 0.0 ! ! D40 D(7,6,12,13) 92.5916 -DE/DX = 0.0 ! ! D41 D(7,6,12,14) -23.2623 -DE/DX = 0.0 ! ! D42 D(7,6,12,15) -144.8508 -DE/DX = 0.0 ! ! D43 D(8,6,12,13) -25.1413 -DE/DX = 0.0 ! ! D44 D(8,6,12,14) -140.9953 -DE/DX = 0.0 ! ! D45 D(8,6,12,15) 97.4163 -DE/DX = 0.0 ! ! D46 D(3,9,27,25) 40.0852 -DE/DX = 0.0 ! ! D47 D(3,9,27,28) -81.0955 -DE/DX = 0.0 ! ! D48 D(3,9,27,30) 162.3344 -DE/DX = 0.0 ! ! D49 D(10,9,27,25) -81.4608 -DE/DX = 0.0 ! ! D50 D(10,9,27,28) 157.3585 -DE/DX = 0.0 ! ! D51 D(10,9,27,30) 40.7884 -DE/DX = 0.0 ! ! D52 D(11,9,27,25) 162.135 -DE/DX = 0.0 ! ! D53 D(11,9,27,28) 40.9544 -DE/DX = 0.0 ! ! D54 D(11,9,27,30) -75.6157 -DE/DX = 0.0 ! ! D55 D(6,12,15,16) 175.6123 -DE/DX = 0.0 ! ! D56 D(6,12,15,17) -68.5341 -DE/DX = 0.0 ! ! D57 D(6,12,15,18) 52.62 -DE/DX = 0.0 ! ! D58 D(13,12,15,16) -61.6781 -DE/DX = 0.0 ! ! D59 D(13,12,15,17) 54.1755 -DE/DX = 0.0 ! ! D60 D(13,12,15,18) 175.3297 -DE/DX = 0.0 ! ! D61 D(14,12,15,16) 54.1697 -DE/DX = 0.0 ! ! D62 D(14,12,15,17) 170.0233 -DE/DX = 0.0 ! ! D63 D(14,12,15,18) -68.8226 -DE/DX = 0.0 ! ! D64 D(12,15,18,1) -17.1306 -DE/DX = 0.0 ! ! D65 D(12,15,18,19) -139.9361 -DE/DX = 0.0 ! ! D66 D(12,15,18,20) 103.1921 -DE/DX = 0.0 ! ! D67 D(16,15,18,1) -139.9911 -DE/DX = 0.0 ! ! D68 D(16,15,18,19) 97.2033 -DE/DX = 0.0 ! ! D69 D(16,15,18,20) -19.6684 -DE/DX = 0.0 ! ! D70 D(17,15,18,1) 104.2541 -DE/DX = 0.0 ! ! D71 D(17,15,18,19) -18.5514 -DE/DX = 0.0 ! ! D72 D(17,15,18,20) -135.4232 -DE/DX = 0.0 ! ! D73 D(2,22,25,26) -79.2003 -DE/DX = 0.0 ! ! D74 D(2,22,25,27) 41.906 -DE/DX = 0.0 ! ! D75 D(2,22,25,29) 164.1978 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 158.5531 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) -80.3406 -DE/DX = 0.0 ! ! D78 D(23,22,25,29) 41.9512 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 42.8561 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) 163.9623 -DE/DX = 0.0 ! ! D81 D(24,22,25,29) -73.7458 -DE/DX = 0.0 ! ! D82 D(22,25,27,9) -62.7117 -DE/DX = 0.0 ! ! D83 D(22,25,27,28) 58.5323 -DE/DX = 0.0 ! ! D84 D(22,25,27,30) 175.1872 -DE/DX = 0.0 ! ! D85 D(26,25,27,9) 58.4649 -DE/DX = 0.0 ! ! D86 D(26,25,27,28) 179.7089 -DE/DX = 0.0 ! ! D87 D(26,25,27,30) -63.6362 -DE/DX = 0.0 ! ! D88 D(29,25,27,9) 175.1409 -DE/DX = 0.0 ! ! D89 D(29,25,27,28) -63.6152 -DE/DX = 0.0 ! ! D90 D(29,25,27,30) 53.0398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205479 -0.976134 -0.913648 2 6 0 -1.090442 -0.737038 -0.993802 3 6 0 -0.515345 0.470208 -0.568247 4 6 0 0.853425 0.410902 -0.825632 5 1 0 -0.822173 -1.227325 -1.924940 6 6 0 1.984798 1.341177 -0.599974 7 1 0 2.524321 1.593502 -1.530608 8 1 0 1.637573 2.296204 -0.167427 9 6 0 -1.256678 1.523127 0.188493 10 1 0 -0.731862 1.728453 1.144241 11 1 0 -1.237823 2.474616 -0.379570 12 6 0 2.939932 0.595392 0.386786 13 1 0 3.412166 1.331167 1.060003 14 1 0 3.754986 0.132689 -0.200079 15 6 0 2.259777 -0.504135 1.242413 16 1 0 3.031062 -1.017337 1.841313 17 1 0 1.572177 -0.014330 1.956989 18 6 0 1.441606 -1.570608 0.439343 19 1 0 0.512478 -1.805580 0.987670 20 1 0 2.005117 -2.516239 0.360917 21 1 0 1.806115 -1.349730 -1.730101 22 6 0 -2.310695 -1.277943 -0.316791 23 1 0 -3.127109 -1.393238 -1.060209 24 1 0 -2.099664 -2.301085 0.057696 25 6 0 -2.787891 -0.386622 0.843212 26 1 0 -2.162426 -0.574434 1.737163 27 6 0 -2.709461 1.100569 0.466775 28 1 0 -3.330333 1.288845 -0.430200 29 1 0 -3.821848 -0.655075 1.124352 30 1 0 -3.134949 1.722005 1.274827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309728 0.000000 3 C 2.274300 1.403309 0.000000 4 C 1.433722 2.263772 1.394021 0.000000 5 H 2.279733 1.085987 2.194624 2.588415 0.000000 6 C 2.464885 3.732449 2.647698 1.482005 4.028873 7 H 2.953475 4.334292 3.380458 2.165047 4.394495 8 H 3.384043 4.162393 2.851310 2.145340 4.642678 9 C 3.677395 2.556130 1.493609 2.591916 3.495765 10 H 3.911904 3.283055 2.136043 2.851224 4.262001 11 H 4.261765 3.273183 2.138978 2.971735 4.033026 12 C 2.677527 4.463777 3.587018 2.420229 4.777009 13 H 3.753452 5.363680 4.337948 3.309028 5.778009 14 H 2.870306 4.986441 4.299440 2.981237 5.076925 15 C 2.446002 4.034707 3.453858 2.663068 4.478118 16 H 3.305187 5.010314 4.538257 3.727542 5.392233 17 H 3.049605 4.039679 3.311999 2.905238 4.719495 18 C 1.496576 3.026550 3.001637 2.423324 3.291257 19 H 2.187062 2.763578 2.942195 2.883939 3.255605 20 H 2.153104 3.818809 4.016832 3.361911 3.857462 21 H 1.080247 3.050831 3.170371 2.196704 2.638341 22 C 3.579219 1.496643 2.518441 3.622537 2.191895 23 H 4.355086 2.140799 3.245885 4.376596 2.467391 24 H 3.690931 2.137854 3.252989 4.105591 2.591484 25 C 4.402396 2.525618 2.809065 4.084149 3.497641 26 H 4.304759 2.938326 3.019781 4.078501 3.953928 27 C 4.641662 2.851545 2.506546 3.852287 3.834221 28 H 5.092881 3.072289 2.934856 4.293132 3.854377 29 H 5.434201 3.457438 3.881253 5.176575 4.315519 30 H 5.559559 3.920915 3.438931 4.694470 4.928081 6 7 8 9 10 6 C 0.000000 7 H 1.104913 0.000000 8 H 1.104418 1.771546 0.000000 9 C 3.340951 4.154060 3.016788 0.000000 10 H 3.251540 4.216131 2.767135 1.109525 0.000000 11 H 3.423237 4.031747 2.888726 1.108324 1.770524 12 C 1.562745 2.201217 2.212702 4.302504 3.916585 13 H 2.189293 2.751064 2.363696 4.753365 4.163880 14 H 2.180349 2.327835 3.027424 5.215465 4.948279 15 C 2.622057 3.487078 3.196355 4.193565 3.734165 16 H 3.552062 4.294545 4.117815 5.250761 4.710082 17 H 2.923305 3.956644 3.139424 3.673386 3.001074 18 C 3.139065 3.881310 3.919031 4.112767 4.013060 19 H 3.819741 4.684335 4.407348 3.853425 3.749972 20 H 3.975346 4.553834 4.855290 5.194758 5.110975 21 H 2.924054 3.036154 3.970288 4.616818 4.917152 22 C 5.038973 5.752907 5.327819 3.035170 3.696721 23 H 5.815534 6.409411 6.091899 3.682791 4.510184 24 H 5.511935 6.250741 5.928970 3.918205 4.391883 25 C 5.276991 6.146179 5.272919 2.533854 2.965032 26 H 5.131398 6.110964 5.129134 2.760167 2.775133 27 C 4.819950 5.623611 4.552852 1.538368 2.182681 28 H 5.318099 5.964955 5.075816 2.176629 3.069881 29 H 6.377732 7.237318 6.339087 3.492921 3.902514 30 H 5.465503 6.317778 5.018642 2.178894 2.406641 11 12 13 14 15 11 H 0.000000 12 C 4.644612 0.000000 13 H 5.000224 1.103445 0.000000 14 H 5.517697 1.105810 1.772478 0.000000 15 C 4.872063 1.550378 2.174767 2.173011 0.000000 16 H 5.945540 2.173672 2.504228 2.452327 1.103150 17 H 4.421590 2.169805 2.449593 3.072330 1.106039 18 C 4.920752 2.634255 3.562110 2.943095 1.565787 19 H 4.822135 3.466737 4.272307 3.959987 2.193560 20 H 5.997801 3.249122 4.155844 3.223907 2.211435 21 H 5.071008 3.090349 4.189426 2.887323 3.123568 22 C 3.903421 5.619030 6.438490 6.228643 4.890716 23 H 4.358092 6.546559 7.394579 7.101514 5.925463 24 H 4.872504 5.821977 6.676687 6.345599 4.861821 25 C 3.476290 5.829291 6.437275 6.645854 5.064792 26 H 3.825200 5.406115 5.930088 6.266474 4.450348 27 C 2.184038 5.672499 6.154625 6.570431 5.279206 28 H 2.405663 6.361176 6.905345 7.182715 6.104239 29 H 4.328271 6.915877 7.502017 7.731953 6.084643 30 H 2.627268 6.241959 6.562288 7.223051 5.836079 16 17 18 19 20 16 H 0.000000 17 H 1.774191 0.000000 18 C 2.190434 2.177682 0.000000 19 H 2.773680 2.295892 1.104153 0.000000 20 H 2.343255 2.999072 1.103591 1.768001 0.000000 21 H 3.790248 3.928441 2.210914 3.044269 2.402644 22 C 5.767123 4.673702 3.838900 3.154413 4.540804 23 H 6.817859 5.752230 4.811785 4.196478 5.442470 24 H 5.581546 4.724296 3.635910 2.816675 4.121585 25 C 5.937527 4.515450 4.410621 3.595378 5.266954 26 H 5.213381 3.782764 3.957998 3.038515 4.799279 27 C 6.271243 4.668636 4.936324 4.370118 5.943043 28 H 7.137619 5.606383 5.630628 5.133519 6.600875 29 H 6.899830 5.495393 5.386222 4.486505 6.164438 30 H 6.770864 5.063323 5.699490 5.082326 6.724449 21 22 23 24 25 21 H 0.000000 22 C 4.353243 0.000000 23 H 4.978689 1.110178 0.000000 24 H 4.399592 1.109772 1.769051 0.000000 25 C 5.352981 1.538758 2.179760 2.180793 0.000000 26 H 5.326568 2.176152 3.070235 2.409538 1.107081 27 C 5.587545 2.535806 2.953842 3.480007 1.536097 28 H 5.919030 2.764222 2.762567 3.826249 2.173249 29 H 6.348576 2.179092 2.408288 2.610176 1.104615 30 H 6.548226 3.494614 3.893223 4.328796 2.180148 26 27 28 29 30 26 H 0.000000 27 C 2.172273 0.000000 28 H 3.087601 1.107021 0.000000 29 H 1.770797 2.179931 2.537133 0.000000 30 H 2.536373 1.104613 1.770005 2.478907 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 6 0 1.209863 -0.991244 -0.891360 2 6 0 -1.085147 -0.749580 -0.988169 3 6 0 -0.510034 0.464349 -0.582093 4 6 0 0.859964 0.397818 -0.831040 5 1 0 -0.812882 -1.257593 -1.908583 6 6 0 1.991879 1.330109 -0.616709 7 1 0 2.536791 1.564103 -1.548991 8 1 0 1.644172 2.293641 -0.203859 9 6 0 -1.253373 1.532494 0.150970 10 1 0 -0.733233 1.754638 1.105513 11 1 0 -1.229721 2.473210 -0.434588 12 6 0 2.940373 0.601117 0.388825 13 1 0 3.410426 1.348451 1.050741 14 1 0 3.757646 0.126115 -0.184982 15 6 0 2.253630 -0.481077 1.261128 16 1 0 3.020769 -0.984419 1.873570 17 1 0 1.563185 0.023173 1.962797 18 6 0 1.437710 -1.560850 0.473694 19 1 0 0.505253 -1.783915 1.021344 20 1 0 1.999844 -2.508782 0.415875 21 1 0 1.814103 -1.381044 -1.697513 22 6 0 -2.309981 -1.275609 -0.307717 23 1 0 -3.122668 -1.403263 -1.053196 24 1 0 -2.102863 -2.291978 0.086859 25 6 0 -2.791625 -0.361998 0.832946 26 1 0 -2.171252 -0.534254 1.733554 27 6 0 -2.708402 1.117785 0.429329 28 1 0 -3.324165 1.290441 -0.474287 29 1 0 -3.827559 -0.623324 1.113524 30 1 0 -3.136985 1.754914 1.223402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335106 0.6665184 0.5961159 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09677 -1.06029 -0.97995 -0.96040 -0.93603 Alpha occ. eigenvalues -- -0.87949 -0.80814 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58098 -0.56436 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46029 -0.44501 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32974 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06469 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15941 0.16769 0.17401 0.17879 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22492 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23684 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09677 -1.06029 -0.97995 -0.96040 -0.93603 1 1 C 1S 0.30414 -0.17937 0.16211 -0.14596 -0.12273 2 1PX -0.02602 -0.04137 -0.09917 -0.00624 -0.02328 3 1PY 0.09178 -0.03801 0.07813 0.08129 0.09531 4 1PZ 0.06979 -0.05616 -0.03426 -0.06781 -0.10104 5 2 C 1S 0.27680 0.19769 0.25832 -0.20613 0.15639 6 1PX 0.04003 -0.08246 0.12813 0.07653 -0.08054 7 1PY 0.07070 0.02885 0.08909 0.09649 -0.05878 8 1PZ 0.04777 0.05766 -0.01757 -0.01898 0.00992 9 3 C 1S 0.36350 0.14844 0.34918 0.16524 -0.04460 10 1PX 0.04514 -0.13661 0.09932 0.02350 0.04488 11 1PY -0.06001 0.00329 -0.10941 0.16704 -0.07657 12 1PZ -0.00101 0.03091 -0.07524 0.05575 -0.05690 13 4 C 1S 0.37939 -0.15803 0.26375 0.15768 0.12730 14 1PX -0.02868 -0.11356 -0.18334 0.00609 0.09160 15 1PY -0.06338 0.02075 -0.09177 0.13997 0.09664 16 1PZ 0.04879 -0.02196 -0.01795 0.01876 -0.01755 17 5 H 1S 0.10611 0.05257 0.12555 -0.10256 0.07124 18 6 C 1S 0.23465 -0.22488 -0.14107 0.28474 0.37256 19 1PX -0.03553 -0.00937 -0.09866 -0.02709 0.02222 20 1PY -0.07633 0.06265 -0.00045 0.00473 -0.00481 21 1PZ 0.02503 -0.02899 -0.06073 0.00248 0.00397 22 7 H 1S 0.08395 -0.08716 -0.06228 0.12155 0.17250 23 8 H 1S 0.09034 -0.07845 -0.05919 0.14101 0.16105 24 9 C 1S 0.21098 0.26229 -0.04045 0.37541 -0.27363 25 1PX 0.00972 -0.06684 0.10799 0.00830 0.04042 26 1PY -0.06555 -0.06001 -0.03347 0.00796 -0.01114 27 1PZ -0.02173 -0.00096 -0.05911 -0.00874 -0.01330 28 10 H 1S 0.08821 0.09633 -0.02315 0.16905 -0.11881 29 11 H 1S 0.07829 0.09443 -0.01551 0.17680 -0.12283 30 12 C 1S 0.21690 -0.25331 -0.33130 0.10211 0.19584 31 1PX -0.06267 0.05248 0.01339 -0.01824 -0.01422 32 1PY -0.02471 0.02298 0.01911 0.07841 0.10592 33 1PZ -0.01589 0.01190 -0.02659 -0.06188 -0.09025 34 13 H 1S 0.07709 -0.09624 -0.15138 0.05123 0.09565 35 14 H 1S 0.08937 -0.10713 -0.14346 0.03770 0.08317 36 15 C 1S 0.22597 -0.24016 -0.28927 -0.15635 -0.20085 37 1PX -0.02443 0.00453 -0.04300 0.04067 0.06525 38 1PY 0.00660 -0.01370 -0.04046 0.08408 0.12088 39 1PZ -0.06429 0.05770 0.02021 0.00567 -0.00675 40 16 H 1S 0.07985 -0.09224 -0.13396 -0.07557 -0.09935 41 17 H 1S 0.09738 -0.09702 -0.12081 -0.06020 -0.08635 42 18 C 1S 0.24957 -0.20411 -0.07592 -0.29621 -0.37111 43 1PX -0.00062 -0.03046 -0.06990 -0.00396 -0.01679 44 1PY 0.07649 -0.05906 -0.01769 -0.00458 -0.00349 45 1PZ -0.03820 0.01397 -0.07234 0.00420 -0.01559 46 19 H 1S 0.10512 -0.06734 -0.01975 -0.13554 -0.16120 47 20 H 1S 0.08614 -0.07813 -0.04349 -0.13451 -0.17212 48 21 H 1S 0.09997 -0.06973 0.04673 -0.05964 -0.04353 49 22 C 1S 0.18349 0.29851 -0.09044 -0.35216 0.30882 50 1PX 0.03714 0.00804 0.08241 -0.02124 0.00596 51 1PY 0.05039 0.07415 -0.01924 0.01030 -0.01096 52 1PZ 0.00631 0.03109 -0.07293 0.00664 -0.00704 53 23 H 1S 0.06808 0.11994 -0.04532 -0.15354 0.13992 54 24 H 1S 0.06907 0.10937 -0.03705 -0.16612 0.14249 55 25 C 1S 0.17324 0.34086 -0.27874 -0.14038 0.10972 56 1PX 0.03247 0.03576 0.01543 -0.00827 0.00618 57 1PY 0.01643 0.03456 -0.04088 0.11810 -0.11572 58 1PZ -0.03935 -0.06272 0.00894 0.04752 -0.04418 59 26 H 1S 0.07512 0.13960 -0.11471 -0.05479 0.03980 60 27 C 1S 0.17302 0.33459 -0.26449 0.18695 -0.19519 61 1PX 0.04347 0.04855 0.01879 0.08144 -0.06080 62 1PY -0.03398 -0.06213 0.04304 0.08861 -0.07698 63 1PZ -0.00956 -0.00536 -0.02683 -0.01332 0.00650 64 28 H 1S 0.07135 0.13945 -0.11037 0.07267 -0.07775 65 29 H 1S 0.06022 0.13042 -0.12890 -0.06837 0.05571 66 30 H 1S 0.06091 0.12682 -0.12177 0.09090 -0.09726 6 7 8 9 10 O O O O O Eigenvalues -- -0.87949 -0.80814 -0.78743 -0.74678 -0.72954 1 1 C 1S 0.32585 0.00718 0.23505 0.31715 0.06757 2 1PX 0.04173 0.07993 0.03233 0.07001 0.00546 3 1PY 0.04408 -0.12273 -0.07120 0.02440 0.19540 4 1PZ 0.00951 0.07881 -0.05567 -0.07175 -0.09741 5 2 C 1S -0.27050 -0.03572 0.26863 -0.23146 -0.07502 6 1PX 0.04692 -0.16762 -0.01903 -0.01987 -0.09170 7 1PY -0.04310 -0.12944 -0.08270 -0.03985 -0.15556 8 1PZ -0.01382 0.03648 -0.07971 0.04932 -0.04239 9 3 C 1S -0.21017 -0.11967 -0.18801 -0.03424 -0.18298 10 1PX 0.14233 -0.09977 -0.14596 0.02463 0.13962 11 1PY 0.00672 0.16629 -0.15350 0.13901 0.05149 12 1PZ -0.01210 0.10479 -0.06058 0.09582 -0.01818 13 4 C 1S 0.22136 -0.09843 -0.17404 0.02633 0.24648 14 1PX 0.14573 0.14941 0.11619 0.00813 0.11635 15 1PY -0.07024 0.12901 -0.16245 -0.19351 -0.03370 16 1PZ -0.02449 0.02258 -0.06606 -0.00391 -0.03067 17 5 H 1S -0.09763 -0.02173 0.18940 -0.11745 0.01455 18 6 C 1S 0.14419 0.24739 -0.02106 -0.27366 -0.04460 19 1PX -0.08015 -0.01806 0.16090 0.05928 -0.18697 20 1PY -0.03687 0.07410 -0.02526 -0.14033 -0.10112 21 1PZ -0.08236 -0.04985 0.02516 0.06612 -0.06738 22 7 H 1S 0.07574 0.13823 0.02194 -0.15714 -0.05578 23 8 H 1S 0.04082 0.14483 -0.04758 -0.18786 -0.05363 24 9 C 1S -0.17259 0.28474 -0.02217 0.23039 0.01881 25 1PX -0.08093 0.05811 -0.20954 0.11111 -0.09538 26 1PY 0.02771 0.08144 0.04042 0.06785 0.11614 27 1PZ 0.05774 0.00093 0.04188 0.01771 0.04654 28 10 H 1S -0.06658 0.15212 -0.04268 0.14808 0.02103 29 11 H 1S -0.08038 0.16793 -0.00530 0.13205 0.05207 30 12 C 1S -0.25162 -0.17015 0.20067 0.22266 -0.20838 31 1PX -0.04741 -0.05616 0.08133 0.10689 -0.13048 32 1PY 0.04845 0.07603 0.04384 -0.05589 -0.13280 33 1PZ -0.12280 -0.11867 -0.06097 0.03521 0.09473 34 13 H 1S -0.14879 -0.10254 0.10746 0.11886 -0.14968 35 14 H 1S -0.10821 -0.08277 0.13462 0.15236 -0.14905 36 15 C 1S -0.29779 -0.15774 -0.19099 -0.10571 0.27516 37 1PX -0.08248 -0.09866 0.05931 0.10636 -0.00793 38 1PY -0.07077 -0.11621 0.05514 0.12300 0.03347 39 1PZ -0.05523 -0.04024 -0.08972 -0.09339 0.11838 40 16 H 1S -0.16687 -0.09351 -0.10692 -0.06926 0.15311 41 17 H 1S -0.14428 -0.07870 -0.12898 -0.08958 0.18027 42 18 C 1S 0.11805 0.26869 -0.02001 -0.14871 -0.24012 43 1PX -0.05360 -0.02209 -0.02442 0.00196 0.06550 44 1PY -0.01720 -0.08851 -0.02781 0.05849 0.17202 45 1PZ -0.13692 -0.01553 -0.15602 -0.20029 0.05176 46 19 H 1S 0.03913 0.13847 -0.03952 -0.13298 -0.14834 47 20 H 1S 0.05042 0.15907 0.00229 -0.09031 -0.17984 48 21 H 1S 0.15317 0.02244 0.16163 0.20109 0.03263 49 22 C 1S -0.09796 0.27352 -0.03033 0.12191 0.19520 50 1PX -0.10602 0.01659 0.12881 -0.10066 -0.03948 51 1PY 0.01476 -0.09429 -0.00237 -0.06672 -0.11991 52 1PZ 0.10940 -0.07166 -0.17612 0.09521 -0.10804 53 23 H 1S -0.04113 0.14759 0.00083 0.06442 0.15817 54 24 H 1S -0.03927 0.15976 -0.03518 0.09863 0.12523 55 25 C 1S 0.27603 -0.21006 -0.27017 0.06988 -0.19509 56 1PX -0.05980 0.06364 0.01706 0.01931 -0.01393 57 1PY 0.05721 -0.11742 0.15162 -0.15534 0.01062 58 1PZ 0.05089 -0.08532 -0.06366 0.01129 -0.10589 59 26 H 1S 0.12280 -0.10082 -0.16084 0.05844 -0.14585 60 27 C 1S 0.19331 -0.15404 0.28564 -0.21275 0.15317 61 1PX -0.09910 0.13302 -0.02552 0.12228 -0.04095 62 1PY -0.06639 0.09795 0.13746 -0.00682 0.14333 63 1PZ 0.06251 -0.06343 -0.04132 0.00093 -0.04028 64 28 H 1S 0.08274 -0.07150 0.16871 -0.13692 0.11835 65 29 H 1S 0.15555 -0.12591 -0.16202 0.04478 -0.09896 66 30 H 1S 0.11256 -0.09319 0.16391 -0.12728 0.11264 11 12 13 14 15 O O O O O Eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58098 -0.56436 1 1 C 1S -0.17494 -0.11158 -0.05282 0.19073 0.05405 2 1PX -0.08840 -0.17436 -0.05325 -0.03415 -0.00050 3 1PY 0.05437 0.06178 0.16173 -0.16442 -0.05442 4 1PZ 0.17323 0.08528 0.22449 -0.00007 -0.14915 5 2 C 1S -0.22421 0.12088 0.00762 -0.07260 -0.11188 6 1PX -0.01739 0.10572 -0.08762 0.06830 0.03549 7 1PY 0.02865 -0.26270 0.01650 0.02696 0.01707 8 1PZ 0.07623 -0.19676 0.24594 0.04001 0.22489 9 3 C 1S 0.12884 -0.17749 -0.06708 0.03984 0.06514 10 1PX 0.23434 0.23949 -0.09445 0.00853 0.11054 11 1PY 0.06913 -0.04621 -0.12287 -0.01296 -0.07733 12 1PZ -0.00828 -0.03769 0.17350 0.03787 0.04881 13 4 C 1S 0.16508 0.07068 0.01561 -0.15812 0.03248 14 1PX -0.20649 -0.07882 0.17242 -0.14499 -0.14152 15 1PY 0.05702 -0.01656 -0.10184 -0.07939 -0.00413 16 1PZ 0.09438 0.03443 0.15464 0.06900 -0.05898 17 5 H 1S -0.17176 0.25938 -0.16016 -0.04881 -0.18130 18 6 C 1S -0.12805 -0.04667 -0.01348 0.03695 0.01171 19 1PX -0.02983 -0.02271 -0.00469 0.02684 0.01874 20 1PY -0.07518 0.00274 -0.18224 0.31536 0.17563 21 1PZ 0.10317 0.08976 0.13530 0.24202 -0.12661 22 7 H 1S -0.13451 -0.07954 -0.11171 -0.06581 0.11352 23 8 H 1S -0.07360 0.01021 -0.08238 0.26141 0.07334 24 9 C 1S -0.12898 0.07486 -0.01479 -0.02650 -0.07080 25 1PX -0.01633 0.03762 -0.08395 0.02740 -0.06579 26 1PY -0.02758 0.27157 -0.16724 -0.01463 -0.14091 27 1PZ -0.07911 0.23593 0.15474 -0.02979 0.20330 28 10 H 1S -0.11332 0.21792 0.03305 -0.01668 0.04461 29 11 H 1S -0.04973 0.10624 -0.15875 -0.00831 -0.19117 30 12 C 1S 0.16977 0.06613 0.02755 -0.02571 -0.03890 31 1PX 0.11213 0.02639 -0.18072 -0.14109 0.18963 32 1PY 0.03752 0.08214 0.00665 0.30869 0.04360 33 1PZ -0.00392 0.04110 -0.05299 0.25483 0.06422 34 13 H 1S 0.12461 0.09205 -0.05787 0.19758 0.08548 35 14 H 1S 0.11913 0.00319 -0.06458 -0.26192 0.04502 36 15 C 1S -0.17016 -0.06560 -0.02978 0.01648 0.00395 37 1PX -0.00090 -0.06076 -0.20620 -0.17858 0.17653 38 1PY 0.00622 0.05024 0.12521 0.24641 -0.09760 39 1PZ -0.12006 0.00523 -0.12400 0.18266 0.17862 40 16 H 1S -0.12415 -0.07267 -0.19753 -0.08655 0.18925 41 17 H 1S -0.12392 0.01523 0.05808 0.23991 -0.02424 42 18 C 1S 0.14825 0.05219 0.00714 -0.04397 -0.03990 43 1PX -0.08375 -0.15009 -0.15144 -0.21595 0.04013 44 1PY -0.08705 -0.02882 0.21158 0.07067 -0.16946 45 1PZ 0.04189 0.08458 0.01860 -0.12975 0.00282 46 19 H 1S 0.13394 0.14113 0.07043 0.05123 -0.00703 47 20 H 1S 0.08748 -0.01310 -0.17331 -0.13255 0.09805 48 21 H 1S -0.21099 -0.17409 -0.19901 0.12529 0.11936 49 22 C 1S 0.16843 -0.05305 0.01989 0.02089 0.09542 50 1PX -0.15872 0.08913 0.20990 -0.08578 0.16044 51 1PY -0.12160 -0.19500 0.08690 -0.04229 -0.18813 52 1PZ -0.03497 -0.01861 0.07068 0.02877 0.17242 53 23 H 1S 0.17654 -0.04313 -0.13390 0.04374 -0.10107 54 24 H 1S 0.12410 0.10186 -0.00141 0.03324 0.22836 55 25 C 1S -0.15460 0.04894 -0.03837 -0.02435 -0.09575 56 1PX -0.07824 -0.04780 0.26624 -0.06211 0.29328 57 1PY 0.00356 -0.03332 0.06669 -0.02538 0.00997 58 1PZ -0.17341 0.27403 -0.01566 -0.06063 0.07652 59 26 H 1S -0.18800 0.15886 0.06736 -0.06402 0.10994 60 27 C 1S 0.15568 -0.03189 0.02983 0.01628 0.09490 61 1PX -0.16996 -0.00152 0.17038 -0.06786 0.09473 62 1PY 0.08978 0.14307 -0.05246 0.01601 0.10843 63 1PZ -0.09448 0.25113 0.05690 -0.05254 0.19859 64 28 H 1S 0.19061 -0.13250 -0.08819 0.06360 -0.09328 65 29 H 1S -0.05423 0.10486 -0.20063 0.02165 -0.22812 66 30 H 1S 0.10509 0.15973 -0.02349 0.00630 0.16466 16 17 18 19 20 O O O O O Eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 1 1 C 1S 0.00576 0.03171 0.01006 0.00823 -0.08719 2 1PX -0.16256 -0.00410 -0.07886 0.08775 0.09863 3 1PY 0.19060 -0.00114 0.12741 -0.08080 0.05932 4 1PZ -0.01913 0.08569 -0.15706 -0.19957 -0.23967 5 2 C 1S -0.05906 -0.04328 -0.02796 -0.02404 0.00377 6 1PX 0.15156 0.04236 -0.10685 -0.05552 0.10759 7 1PY 0.14310 0.08013 -0.08148 -0.10998 0.29331 8 1PZ 0.05192 -0.00138 -0.07083 -0.05899 -0.01220 9 3 C 1S -0.03746 0.10239 -0.11800 0.13453 0.05527 10 1PX -0.07603 -0.00953 0.06222 -0.10686 -0.14879 11 1PY -0.15839 -0.04725 0.05623 0.27739 -0.19669 12 1PZ 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0.30276 0.08568 66 30 H 1S -0.08186 0.06551 0.40464 0.04139 0.02068 56 57 58 59 60 V V V V V Eigenvalues -- 0.23141 0.23684 0.23855 0.24060 0.24149 1 1 C 1S 0.28481 0.05298 -0.03404 -0.02074 -0.03278 2 1PX 0.01669 -0.00812 -0.02059 0.02536 -0.02793 3 1PY 0.10104 0.01149 0.04065 0.01062 -0.02970 4 1PZ -0.01322 0.04424 0.00667 -0.01221 0.07173 5 2 C 1S -0.00161 -0.12185 -0.01808 -0.15109 0.03224 6 1PX -0.02614 -0.08005 0.12482 -0.06958 0.00819 7 1PY -0.04159 0.16246 0.11800 0.16395 -0.06553 8 1PZ -0.07246 0.23962 0.00352 0.25735 -0.08941 9 3 C 1S 0.03744 -0.03879 -0.09792 -0.12233 0.01095 10 1PX 0.03871 0.08139 -0.03516 0.03735 -0.05047 11 1PY -0.07737 0.04245 0.04200 -0.02780 -0.02674 12 1PZ 0.00246 -0.01086 0.01974 -0.06521 0.00826 13 4 C 1S -0.15367 -0.05016 0.03737 -0.01906 0.04313 14 1PX -0.04810 0.02888 -0.04729 -0.11211 -0.01169 15 1PY 0.19278 0.04790 0.03671 -0.08235 0.00181 16 1PZ -0.00774 -0.01730 0.02131 0.02604 -0.01353 17 5 H 1S -0.06758 0.35080 0.04667 0.37725 -0.11512 18 6 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0.03751 57 1PY 0.00358 -0.00384 0.06388 0.02557 -0.00340 58 1PZ 0.00409 -0.20760 0.03647 -0.16653 -0.05518 59 26 H 1S -0.00960 0.26414 0.06428 0.23381 0.12407 60 27 C 1S 0.02533 0.07901 0.18535 -0.05152 0.16707 61 1PX -0.00349 0.02909 -0.11450 -0.00794 -0.08223 62 1PY 0.02940 0.07103 0.02959 -0.04729 0.01034 63 1PZ 0.04426 0.17763 -0.08528 0.10432 -0.01174 64 28 H 1S 0.01094 0.06924 -0.22709 0.10814 -0.15310 65 29 H 1S -0.00055 0.10656 0.18583 0.15674 0.14062 66 30 H 1S -0.06187 -0.19494 -0.11148 -0.01237 -0.12411 61 62 63 64 65 V V V V V Eigenvalues -- 0.24201 0.24384 0.24453 0.24518 0.25103 1 1 C 1S -0.01492 0.02657 0.18488 -0.06715 0.19568 2 1PX 0.02499 0.02231 0.12900 -0.04781 0.03610 3 1PY -0.05103 -0.08229 -0.08808 0.07331 0.07563 4 1PZ -0.02322 0.03608 -0.09571 -0.01895 -0.13427 5 2 C 1S 0.09484 0.04563 0.00904 0.15472 -0.14045 6 1PX -0.00795 0.02570 0.02578 0.05162 -0.13693 7 1PY -0.15866 -0.04777 -0.01652 -0.10435 -0.09536 8 1PZ -0.15611 -0.10095 -0.05455 -0.18676 0.05071 9 3 C 1S 0.05898 0.01810 0.00641 0.07503 0.12094 10 1PX -0.06898 -0.00820 -0.01519 0.00875 0.10717 11 1PY -0.02527 -0.01254 -0.02230 0.06487 -0.23375 12 1PZ 0.01124 0.00958 0.00950 0.07243 -0.12857 13 4 C 1S 0.04367 0.02602 0.02363 -0.02622 -0.12102 14 1PX 0.00412 0.01040 0.01272 0.04664 0.12953 15 1PY -0.05001 -0.02070 0.06230 0.00308 0.19744 16 1PZ 0.00149 -0.01580 0.01311 -0.01740 0.02586 17 5 H 1S -0.24250 -0.12546 -0.05358 -0.29047 0.11865 18 6 C 1S 0.04151 0.02987 -0.20589 -0.04696 -0.24998 19 1PX -0.04486 0.02906 -0.03772 -0.02310 0.02222 20 1PY 0.07782 0.01690 -0.07915 -0.00580 -0.11081 21 1PZ -0.00713 -0.03934 0.04731 0.04737 0.04141 22 7 H 1S -0.01525 -0.05708 0.18746 0.06804 0.17841 23 8 H 1S -0.08442 -0.00202 0.15869 0.00652 0.21930 24 9 C 1S -0.03421 0.15651 0.02141 -0.14545 0.33219 25 1PX 0.06548 -0.02745 -0.02195 -0.13106 0.08273 26 1PY 0.05053 0.11198 0.02005 0.00265 0.10831 27 1PZ 0.01549 0.02240 -0.01479 -0.05609 0.02405 28 10 H 1S -0.01532 -0.13344 0.00271 0.16716 -0.26170 29 11 H 1S 0.00426 -0.16294 -0.03818 0.05425 -0.25338 30 12 C 1S 0.25188 0.09143 0.10846 -0.06878 -0.04938 31 1PX 0.16392 0.00033 0.08230 -0.01471 -0.06336 32 1PY -0.01905 0.00308 0.05838 -0.00861 0.04527 33 1PZ -0.01257 0.11377 -0.08353 -0.07679 -0.02683 34 13 H 1S -0.18527 -0.11856 -0.07723 0.08879 0.02813 35 14 H 1S -0.26769 -0.01275 -0.12827 0.01673 0.06625 36 15 C 1S -0.03044 -0.31436 0.35433 0.12886 -0.03905 37 1PX -0.06856 0.00634 -0.03949 0.01640 0.07592 38 1PY -0.01895 -0.09693 -0.02985 0.07937 0.02063 39 1PZ 0.02097 -0.20604 0.21290 0.09401 -0.03705 40 16 H 1S 0.04706 0.22970 -0.29436 -0.08889 0.00644 41 17 H 1S -0.01663 0.34116 -0.34740 -0.14785 0.08166 42 18 C 1S -0.03037 -0.22737 -0.29451 0.27376 0.18495 43 1PX -0.00230 0.03048 -0.00955 -0.04442 -0.08598 44 1PY 0.03325 0.17311 0.12032 -0.15653 -0.08042 45 1PZ -0.01670 0.02015 -0.06265 0.01314 0.09740 46 19 H 1S 0.02049 0.17100 0.23510 -0.22969 -0.22744 47 20 H 1S 0.04201 0.23775 0.27616 -0.24971 -0.11409 48 21 H 1S -0.02398 -0.03597 -0.29612 0.09466 -0.21965 49 22 C 1S -0.15097 0.11614 0.09065 0.03375 -0.14244 50 1PX 0.02317 -0.02301 -0.01284 -0.00162 0.02591 51 1PY 0.13547 -0.04342 -0.03767 0.00833 0.07639 52 1PZ 0.09864 0.06547 0.00579 0.11893 0.03418 53 23 H 1S 0.16881 -0.05824 -0.06242 0.03519 0.11330 54 24 H 1S 0.14505 -0.12224 -0.08498 -0.04713 0.12090 55 25 C 1S -0.26995 -0.19491 -0.02564 -0.26201 -0.07348 56 1PX 0.05709 -0.00610 -0.00778 -0.04069 0.02912 57 1PY -0.04420 0.10249 0.03811 0.10852 -0.01979 58 1PZ -0.11177 -0.10366 -0.00245 -0.16606 -0.06031 59 26 H 1S 0.21278 0.20085 0.02342 0.30125 0.07312 60 27 C 1S 0.36281 -0.23772 -0.08868 -0.20811 0.00434 61 1PX -0.15573 0.09151 0.03991 0.14408 -0.07994 62 1PY 0.05464 -0.13597 -0.03548 -0.11315 -0.03854 63 1PZ -0.01268 0.05608 0.01441 0.09530 0.02414 64 28 H 1S -0.32093 0.24487 0.08836 0.26235 -0.01379 65 29 H 1S 0.22014 0.14365 0.01655 0.16704 0.06555 66 30 H 1S -0.28527 0.19357 0.07045 0.14800 -0.01556 66 V Eigenvalues -- 0.25300 1 1 C 1S -0.23264 2 1PX -0.28675 3 1PY 0.18067 4 1PZ 0.32608 5 2 C 1S -0.07514 6 1PX -0.09177 7 1PY -0.04212 8 1PZ 0.01353 9 3 C 1S 0.14579 10 1PX 0.15704 11 1PY -0.08775 12 1PZ -0.06294 13 4 C 1S -0.13881 14 1PX 0.20534 15 1PY 0.05123 16 1PZ -0.06664 17 5 H 1S 0.05603 18 6 C 1S -0.15238 19 1PX -0.04390 20 1PY -0.03065 21 1PZ 0.06490 22 7 H 1S 0.14985 23 8 H 1S 0.08531 24 9 C 1S 0.12173 25 1PX -0.00215 26 1PY 0.03826 27 1PZ 0.00701 28 10 H 1S -0.08158 29 11 H 1S -0.09302 30 12 C 1S 0.07703 31 1PX 0.04213 32 1PY 0.01162 33 1PZ -0.03623 34 13 H 1S -0.04487 35 14 H 1S -0.08824 36 15 C 1S 0.07257 37 1PX -0.07193 38 1PY -0.00427 39 1PZ 0.04800 40 16 H 1S -0.02133 41 17 H 1S -0.10411 42 18 C 1S -0.14410 43 1PX 0.17739 44 1PY -0.02942 45 1PZ -0.12512 46 19 H 1S 0.25363 47 20 H 1S -0.02203 48 21 H 1S 0.55150 49 22 C 1S -0.04196 50 1PX 0.00134 51 1PY 0.00975 52 1PZ 0.01646 53 23 H 1S 0.03086 54 24 H 1S 0.01784 55 25 C 1S -0.00463 56 1PX 0.01882 57 1PY -0.00070 58 1PZ -0.00649 59 26 H 1S -0.00488 60 27 C 1S -0.03159 61 1PX -0.02710 62 1PY -0.02398 63 1PZ 0.00398 64 28 H 1S 0.01426 65 29 H 1S 0.01542 66 30 H 1S 0.02072 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13357 2 1PX -0.02156 1.03940 3 1PY -0.05372 0.02595 1.01456 4 1PZ -0.05474 -0.04649 0.02497 0.99611 5 2 C 1S -0.00518 -0.07074 -0.04038 -0.00901 1.12885 6 1PX 0.09130 -0.40123 -0.16911 -0.10746 0.01619 7 1PY -0.07677 0.31955 0.11457 0.08845 -0.02440 8 1PZ 0.06027 -0.28409 -0.13971 -0.08211 -0.05095 9 3 C 1S -0.01781 0.02191 -0.00684 0.00322 0.29455 10 1PX -0.00218 -0.00565 -0.00884 -0.00502 -0.22705 11 1PY -0.00690 0.02456 -0.01763 0.00091 -0.44200 12 1PZ 0.00941 -0.01114 0.01304 -0.01367 -0.08704 13 4 C 1S 0.27106 -0.11526 0.46232 0.00131 -0.02569 14 1PX 0.11591 0.12378 0.23848 0.03347 0.01194 15 1PY -0.44691 0.11819 -0.63066 -0.03114 -0.00229 16 1PZ -0.15663 0.56261 0.10723 0.31958 0.03483 17 5 H 1S 0.01843 -0.03898 -0.01041 -0.02445 0.58236 18 6 C 1S -0.00961 0.00123 -0.01122 0.00636 0.02926 19 1PX 0.00439 0.00414 0.02257 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4.249953 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.879449 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.869345 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.239359 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859295 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873587 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.875110 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.277776 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861054 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860013 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.242549 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867445 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.244657 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867014 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.878312 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877388 Mulliken charges: 1 1 C -0.183647 2 C -0.123372 3 C -0.003331 4 C -0.061503 5 H 0.146253 6 C -0.250869 7 H 0.140665 8 H 0.136291 9 C -0.266723 10 H 0.141377 11 H 0.140314 12 C -0.243134 13 H 0.121154 14 H 0.128831 15 C -0.249953 16 H 0.120551 17 H 0.130655 18 C -0.239359 19 H 0.140705 20 H 0.126413 21 H 0.124890 22 C -0.277776 23 H 0.138946 24 H 0.139987 25 C -0.242549 26 H 0.132555 27 C -0.244657 28 H 0.132986 29 H 0.121688 30 H 0.122612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058757 2 C 0.022881 3 C -0.003331 4 C -0.061503 6 C 0.026087 9 C 0.014968 12 C 0.006851 15 C 0.001253 18 C 0.027760 22 C 0.001157 25 C 0.011694 27 C 0.010941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0423 Z= 0.9407 Tot= 0.9533 N-N= 4.165511382278D+02 E-N=-7.493181127030D+02 KE=-4.355703387934D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096772 -1.165219 2 O -1.060288 -1.128003 3 O -0.979946 -1.037338 4 O -0.960403 -1.028353 5 O -0.936034 -1.004577 6 O -0.879493 -0.942627 7 O -0.808136 -0.861924 8 O -0.787430 -0.841110 9 O -0.746780 -0.811140 10 O -0.729537 -0.785841 11 O -0.656261 -0.722225 12 O -0.619995 -0.666319 13 O -0.600923 -0.641295 14 O -0.580975 -0.629586 15 O -0.564361 -0.614931 16 O -0.551969 -0.579112 17 O -0.527370 -0.575234 18 O -0.526712 -0.568740 19 O -0.502931 -0.542383 20 O -0.491363 -0.522675 21 O -0.481915 -0.521016 22 O -0.467570 -0.497505 23 O -0.463378 -0.509547 24 O -0.460293 -0.502374 25 O -0.445006 -0.509671 26 O -0.433191 -0.482500 27 O -0.428839 -0.465091 28 O -0.417727 -0.473948 29 O -0.416592 -0.462658 30 O -0.404729 -0.449169 31 O -0.392966 -0.455803 32 O -0.329744 -0.412674 33 O -0.273569 -0.367928 34 V 0.006232 -0.332379 35 V 0.064692 -0.299456 36 V 0.150792 -0.218381 37 V 0.152221 -0.220564 38 V 0.154122 -0.223037 39 V 0.158272 -0.212575 40 V 0.159407 -0.228686 41 V 0.167694 -0.225254 42 V 0.174008 -0.229651 43 V 0.178794 -0.218924 44 V 0.184148 -0.246989 45 V 0.189281 -0.221035 46 V 0.204826 -0.246550 47 V 0.209604 -0.259336 48 V 0.211067 -0.262564 49 V 0.212297 -0.259899 50 V 0.213263 -0.252360 51 V 0.218268 -0.241082 52 V 0.223591 -0.252334 53 V 0.224925 -0.256948 54 V 0.226430 -0.245539 55 V 0.230234 -0.242784 56 V 0.231407 -0.254298 57 V 0.236835 -0.265444 58 V 0.238555 -0.271452 59 V 0.240598 -0.266716 60 V 0.241490 -0.271311 61 V 0.242008 -0.266863 62 V 0.243841 -0.267485 63 V 0.244527 -0.276814 64 V 0.245179 -0.262221 65 V 0.251028 -0.247079 66 V 0.252999 -0.244060 Total kinetic energy from orbitals=-4.355703387934D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C12H18|JD2615|12-Mar-2018| 0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafin e pop=full gfprint||Title Card Required||0,1|C,1.2054789528,-0.9761343 164,-0.9136479543|C,-1.0904416831,-0.7370379047,-0.9938017536|C,-0.515 344562,0.4702079681,-0.5682474001|C,0.8534249608,0.4109020181,-0.82563 23454|H,-0.8221730665,-1.2273248695,-1.924939803|C,1.9847980839,1.3411 766614,-0.5999743038|H,2.5243212141,1.5935020317,-1.5306078869|H,1.637 5728958,2.2962037284,-0.1674268842|C,-1.2566775734,1.523126917,0.18849 25364|H,-0.7318620749,1.7284532253,1.1442411337|H,-1.2378232618,2.4746 162861,-0.3795696684|C,2.9399321296,0.5953924572,0.3867860779|H,3.4121 659612,1.3311672265,1.0600028574|H,3.7549857464,0.132689438,-0.2000786 277|C,2.2597765974,-0.5041354762,1.2424130051|H,3.0310624531,-1.017337 1469,1.8413133167|H,1.5721766881,-0.0143296417,1.9569886929|C,1.441605 8956,-1.5706080718,0.4393425941|H,0.5124778362,-1.8055804018,0.9876697 162|H,2.0051173434,-2.5162386157,0.3609168667|H,1.8061148497,-1.349729 9605,-1.7301010881|C,-2.3106950822,-1.2779433891,-0.3167908326|H,-3.12 71090259,-1.3932375817,-1.0602086791|H,-2.0996641168,-2.3010849719,0.0 576964798|C,-2.7878911984,-0.3866220529,0.8432122723|H,-2.1624264293,- 0.5744339644,1.7371634263|C,-2.7094612721,1.100569037,0.4667752867|H,- 3.3303327092,1.2888448615,-0.4302003828|H,-3.8218484075,-0.6550751342, 1.1243517356|H,-3.1349491447,1.722004643,1.2748266121||Version=EM64W-G 09RevD.01|State=1-A|HF=0.0903657|RMSD=7.157e-009|RMSF=2.686e-007|Dipol e=-0.0566117,0.0096627,0.370646|PG=C01 [X(C12H18)]||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:43:56 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_TS+pm6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2054789528,-0.9761343164,-0.9136479543 C,0,-1.0904416831,-0.7370379047,-0.9938017536 C,0,-0.515344562,0.4702079681,-0.5682474001 C,0,0.8534249608,0.4109020181,-0.8256323454 H,0,-0.8221730665,-1.2273248695,-1.924939803 C,0,1.9847980839,1.3411766614,-0.5999743038 H,0,2.5243212141,1.5935020317,-1.5306078869 H,0,1.6375728958,2.2962037284,-0.1674268842 C,0,-1.2566775734,1.523126917,0.1884925364 H,0,-0.7318620749,1.7284532253,1.1442411337 H,0,-1.2378232618,2.4746162861,-0.3795696684 C,0,2.9399321296,0.5953924572,0.3867860779 H,0,3.4121659612,1.3311672265,1.0600028574 H,0,3.7549857464,0.132689438,-0.2000786277 C,0,2.2597765974,-0.5041354762,1.2424130051 H,0,3.0310624531,-1.0173371469,1.8413133167 H,0,1.5721766881,-0.0143296417,1.9569886929 C,0,1.4416058956,-1.5706080718,0.4393425941 H,0,0.5124778362,-1.8055804018,0.9876697162 H,0,2.0051173434,-2.5162386157,0.3609168667 H,0,1.8061148497,-1.3497299605,-1.7301010881 C,0,-2.3106950822,-1.2779433891,-0.3167908326 H,0,-3.1271090259,-1.3932375817,-1.0602086791 H,0,-2.0996641168,-2.3010849719,0.0576964798 C,0,-2.7878911984,-0.3866220529,0.8432122723 H,0,-2.1624264293,-0.5744339644,1.7371634263 C,0,-2.7094612721,1.100569037,0.4667752867 H,0,-3.3303327092,1.2888448615,-0.4302003828 H,0,-3.8218484075,-0.6550751342,1.1243517356 H,0,-3.1349491447,1.722004643,1.2748266121 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4337 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.4966 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0802 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4033 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.086 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.4966 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.394 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4936 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.482 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.1049 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.1044 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.5627 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.1095 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.1083 calculate D2E/DX2 analytically ! ! R15 R(9,27) 1.5384 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1034 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1058 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.5504 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1031 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.106 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.5658 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1042 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1036 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.1102 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.1098 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5388 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.1071 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.5361 calculate D2E/DX2 analytically ! ! R29 R(25,29) 1.1046 calculate D2E/DX2 analytically ! ! R30 R(27,28) 1.107 calculate D2E/DX2 analytically ! ! R31 R(27,30) 1.1046 calculate D2E/DX2 analytically ! ! A1 A(4,1,18) 111.5634 calculate D2E/DX2 analytically ! ! A2 A(4,1,21) 121.1655 calculate D2E/DX2 analytically ! ! A3 A(18,1,21) 117.27 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 123.1728 calculate D2E/DX2 analytically ! ! A5 A(3,2,22) 120.5224 calculate D2E/DX2 analytically ! ! A6 A(5,2,22) 115.22 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.0473 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 123.8275 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 127.6533 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 107.0734 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 115.4146 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 134.0081 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 112.8219 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 111.2493 calculate D2E/DX2 analytically ! ! A15 A(4,6,12) 105.2582 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6137 calculate D2E/DX2 analytically ! ! A17 A(7,6,12) 110.0216 calculate D2E/DX2 analytically ! ! A18 A(8,6,12) 110.9486 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 109.3973 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.6985 calculate D2E/DX2 analytically ! ! A21 A(3,9,27) 111.5147 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.9374 calculate D2E/DX2 analytically ! ! A23 A(10,9,27) 109.9806 calculate D2E/DX2 analytically ! ! A24 A(11,9,27) 110.1569 calculate D2E/DX2 analytically ! ! A25 A(6,12,13) 109.1832 calculate D2E/DX2 analytically ! ! A26 A(6,12,14) 108.3649 calculate D2E/DX2 analytically ! ! A27 A(6,12,15) 114.7584 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 106.7 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.9011 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.6322 calculate D2E/DX2 analytically ! ! A31 A(12,15,16) 108.8336 calculate D2E/DX2 analytically ! ! A32 A(12,15,17) 108.374 calculate D2E/DX2 analytically ! ! A33 A(12,15,18) 115.4184 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 106.8535 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.0819 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9472 calculate D2E/DX2 analytically ! ! A37 A(1,18,15) 105.996 calculate D2E/DX2 analytically ! ! A38 A(1,18,19) 113.6234 calculate D2E/DX2 analytically ! ! A39 A(1,18,20) 110.8967 calculate D2E/DX2 analytically ! ! A40 A(15,18,19) 109.2654 calculate D2E/DX2 analytically ! ! A41 A(15,18,20) 110.6866 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.4166 calculate D2E/DX2 analytically ! ! A43 A(2,22,23) 109.5241 calculate D2E/DX2 analytically ! ! A44 A(2,22,24) 109.3176 calculate D2E/DX2 analytically ! ! A45 A(2,22,25) 112.6133 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 105.6679 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 109.6887 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 109.7926 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 109.588 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 111.1144 calculate D2E/DX2 analytically ! ! A51 A(22,25,29) 109.9606 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 109.4681 calculate D2E/DX2 analytically ! ! A53 A(26,25,29) 106.3846 calculate D2E/DX2 analytically ! ! A54 A(27,25,29) 110.2095 calculate D2E/DX2 analytically ! ! A55 A(9,27,25) 111.007 calculate D2E/DX2 analytically ! ! A56 A(9,27,28) 109.6552 calculate D2E/DX2 analytically ! ! A57 A(9,27,30) 109.972 calculate D2E/DX2 analytically ! ! A58 A(25,27,28) 109.5474 calculate D2E/DX2 analytically ! ! A59 A(25,27,30) 110.2267 calculate D2E/DX2 analytically ! ! A60 A(28,27,30) 106.3205 calculate D2E/DX2 analytically ! ! D1 D(18,1,4,3) -83.3464 calculate D2E/DX2 analytically ! ! D2 D(18,1,4,6) 78.5679 calculate D2E/DX2 analytically ! ! D3 D(21,1,4,3) 132.0887 calculate D2E/DX2 analytically ! ! D4 D(21,1,4,6) -65.9969 calculate D2E/DX2 analytically ! ! D5 D(4,1,18,15) -42.0942 calculate D2E/DX2 analytically ! ! D6 D(4,1,18,19) 77.9066 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,20) -162.2801 calculate D2E/DX2 analytically ! ! D8 D(21,1,18,15) 103.9787 calculate D2E/DX2 analytically ! ! D9 D(21,1,18,19) -136.0206 calculate D2E/DX2 analytically ! ! D10 D(21,1,18,20) -16.2072 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) -42.1983 calculate D2E/DX2 analytically ! ! D12 D(5,2,3,9) 145.1575 calculate D2E/DX2 analytically ! ! D13 D(22,2,3,4) 150.2873 calculate D2E/DX2 analytically ! ! D14 D(22,2,3,9) -22.357 calculate D2E/DX2 analytically ! ! D15 D(3,2,22,23) 121.4863 calculate D2E/DX2 analytically ! ! D16 D(3,2,22,24) -123.1774 calculate D2E/DX2 analytically ! ! D17 D(3,2,22,25) -0.8531 calculate D2E/DX2 analytically ! ! D18 D(5,2,22,23) -46.9752 calculate D2E/DX2 analytically ! ! D19 D(5,2,22,24) 68.3611 calculate D2E/DX2 analytically ! ! D20 D(5,2,22,25) -169.3145 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) -22.2514 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,6) -179.3062 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,1) 150.0284 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,6) -7.0265 calculate D2E/DX2 analytically ! ! D25 D(2,3,9,10) 123.229 calculate D2E/DX2 analytically ! ! D26 D(2,3,9,11) -120.9687 calculate D2E/DX2 analytically ! ! D27 D(2,3,9,27) 1.3452 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,10) -47.9264 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,11) 67.8759 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,27) -169.8102 calculate D2E/DX2 analytically ! ! D31 D(1,4,6,7) 81.9115 calculate D2E/DX2 analytically ! ! D32 D(1,4,6,8) -158.3218 calculate D2E/DX2 analytically ! ! D33 D(1,4,6,12) -38.0764 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,7) -122.4566 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,8) -2.6899 calculate D2E/DX2 analytically ! ! D36 D(3,4,6,12) 117.5556 calculate D2E/DX2 analytically ! ! D37 D(4,6,12,13) -145.585 calculate D2E/DX2 analytically ! ! D38 D(4,6,12,14) 98.5611 calculate D2E/DX2 analytically ! ! D39 D(4,6,12,15) -23.0274 calculate D2E/DX2 analytically ! ! D40 D(7,6,12,13) 92.5916 calculate D2E/DX2 analytically ! ! D41 D(7,6,12,14) -23.2623 calculate D2E/DX2 analytically ! ! D42 D(7,6,12,15) -144.8508 calculate D2E/DX2 analytically ! ! D43 D(8,6,12,13) -25.1413 calculate D2E/DX2 analytically ! ! D44 D(8,6,12,14) -140.9953 calculate D2E/DX2 analytically ! ! D45 D(8,6,12,15) 97.4163 calculate D2E/DX2 analytically ! ! D46 D(3,9,27,25) 40.0852 calculate D2E/DX2 analytically ! ! D47 D(3,9,27,28) -81.0955 calculate D2E/DX2 analytically ! ! D48 D(3,9,27,30) 162.3344 calculate D2E/DX2 analytically ! ! D49 D(10,9,27,25) -81.4608 calculate D2E/DX2 analytically ! ! D50 D(10,9,27,28) 157.3585 calculate D2E/DX2 analytically ! ! D51 D(10,9,27,30) 40.7884 calculate D2E/DX2 analytically ! ! D52 D(11,9,27,25) 162.135 calculate D2E/DX2 analytically ! ! D53 D(11,9,27,28) 40.9544 calculate D2E/DX2 analytically ! ! D54 D(11,9,27,30) -75.6157 calculate D2E/DX2 analytically ! ! D55 D(6,12,15,16) 175.6123 calculate D2E/DX2 analytically ! ! D56 D(6,12,15,17) -68.5341 calculate D2E/DX2 analytically ! ! D57 D(6,12,15,18) 52.62 calculate D2E/DX2 analytically ! ! D58 D(13,12,15,16) -61.6781 calculate D2E/DX2 analytically ! ! D59 D(13,12,15,17) 54.1755 calculate D2E/DX2 analytically ! ! D60 D(13,12,15,18) 175.3297 calculate D2E/DX2 analytically ! ! D61 D(14,12,15,16) 54.1697 calculate D2E/DX2 analytically ! ! D62 D(14,12,15,17) 170.0233 calculate D2E/DX2 analytically ! ! D63 D(14,12,15,18) -68.8226 calculate D2E/DX2 analytically ! ! D64 D(12,15,18,1) -17.1306 calculate D2E/DX2 analytically ! ! D65 D(12,15,18,19) -139.9361 calculate D2E/DX2 analytically ! ! D66 D(12,15,18,20) 103.1921 calculate D2E/DX2 analytically ! ! D67 D(16,15,18,1) -139.9911 calculate D2E/DX2 analytically ! ! D68 D(16,15,18,19) 97.2033 calculate D2E/DX2 analytically ! ! D69 D(16,15,18,20) -19.6684 calculate D2E/DX2 analytically ! ! D70 D(17,15,18,1) 104.2541 calculate D2E/DX2 analytically ! ! D71 D(17,15,18,19) -18.5514 calculate D2E/DX2 analytically ! ! D72 D(17,15,18,20) -135.4232 calculate D2E/DX2 analytically ! ! D73 D(2,22,25,26) -79.2003 calculate D2E/DX2 analytically ! ! D74 D(2,22,25,27) 41.906 calculate D2E/DX2 analytically ! ! D75 D(2,22,25,29) 164.1978 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) 158.5531 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) -80.3406 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,29) 41.9512 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) 42.8561 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) 163.9623 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,29) -73.7458 calculate D2E/DX2 analytically ! ! D82 D(22,25,27,9) -62.7117 calculate D2E/DX2 analytically ! ! D83 D(22,25,27,28) 58.5323 calculate D2E/DX2 analytically ! ! D84 D(22,25,27,30) 175.1872 calculate D2E/DX2 analytically ! ! D85 D(26,25,27,9) 58.4649 calculate D2E/DX2 analytically ! ! D86 D(26,25,27,28) 179.7089 calculate D2E/DX2 analytically ! ! D87 D(26,25,27,30) -63.6362 calculate D2E/DX2 analytically ! ! D88 D(29,25,27,9) 175.1409 calculate D2E/DX2 analytically ! ! D89 D(29,25,27,28) -63.6152 calculate D2E/DX2 analytically ! ! D90 D(29,25,27,30) 53.0398 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 6 0 1.205479 -0.976134 -0.913648 2 6 0 -1.090442 -0.737038 -0.993802 3 6 0 -0.515345 0.470208 -0.568247 4 6 0 0.853425 0.410902 -0.825632 5 1 0 -0.822173 -1.227325 -1.924940 6 6 0 1.984798 1.341177 -0.599974 7 1 0 2.524321 1.593502 -1.530608 8 1 0 1.637573 2.296204 -0.167427 9 6 0 -1.256678 1.523127 0.188493 10 1 0 -0.731862 1.728453 1.144241 11 1 0 -1.237823 2.474616 -0.379570 12 6 0 2.939932 0.595392 0.386786 13 1 0 3.412166 1.331167 1.060003 14 1 0 3.754986 0.132689 -0.200079 15 6 0 2.259777 -0.504135 1.242413 16 1 0 3.031062 -1.017337 1.841313 17 1 0 1.572177 -0.014330 1.956989 18 6 0 1.441606 -1.570608 0.439343 19 1 0 0.512478 -1.805580 0.987670 20 1 0 2.005117 -2.516239 0.360917 21 1 0 1.806115 -1.349730 -1.730101 22 6 0 -2.310695 -1.277943 -0.316791 23 1 0 -3.127109 -1.393238 -1.060209 24 1 0 -2.099664 -2.301085 0.057696 25 6 0 -2.787891 -0.386622 0.843212 26 1 0 -2.162426 -0.574434 1.737163 27 6 0 -2.709461 1.100569 0.466775 28 1 0 -3.330333 1.288845 -0.430200 29 1 0 -3.821848 -0.655075 1.124352 30 1 0 -3.134949 1.722005 1.274827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.309728 0.000000 3 C 2.274300 1.403309 0.000000 4 C 1.433722 2.263772 1.394021 0.000000 5 H 2.279733 1.085987 2.194624 2.588415 0.000000 6 C 2.464885 3.732449 2.647698 1.482005 4.028873 7 H 2.953475 4.334292 3.380458 2.165047 4.394495 8 H 3.384043 4.162393 2.851310 2.145340 4.642678 9 C 3.677395 2.556130 1.493609 2.591916 3.495765 10 H 3.911904 3.283055 2.136043 2.851224 4.262001 11 H 4.261765 3.273183 2.138978 2.971735 4.033026 12 C 2.677527 4.463777 3.587018 2.420229 4.777009 13 H 3.753452 5.363680 4.337948 3.309028 5.778009 14 H 2.870306 4.986441 4.299440 2.981237 5.076925 15 C 2.446002 4.034707 3.453858 2.663068 4.478118 16 H 3.305187 5.010314 4.538257 3.727542 5.392233 17 H 3.049605 4.039679 3.311999 2.905238 4.719495 18 C 1.496576 3.026550 3.001637 2.423324 3.291257 19 H 2.187062 2.763578 2.942195 2.883939 3.255605 20 H 2.153104 3.818809 4.016832 3.361911 3.857462 21 H 1.080247 3.050831 3.170371 2.196704 2.638341 22 C 3.579219 1.496643 2.518441 3.622537 2.191895 23 H 4.355086 2.140799 3.245885 4.376596 2.467391 24 H 3.690931 2.137854 3.252989 4.105591 2.591484 25 C 4.402396 2.525618 2.809065 4.084149 3.497641 26 H 4.304759 2.938326 3.019781 4.078501 3.953928 27 C 4.641662 2.851545 2.506546 3.852287 3.834221 28 H 5.092881 3.072289 2.934856 4.293132 3.854377 29 H 5.434201 3.457438 3.881253 5.176575 4.315519 30 H 5.559559 3.920915 3.438931 4.694470 4.928081 6 7 8 9 10 6 C 0.000000 7 H 1.104913 0.000000 8 H 1.104418 1.771546 0.000000 9 C 3.340951 4.154060 3.016788 0.000000 10 H 3.251540 4.216131 2.767135 1.109525 0.000000 11 H 3.423237 4.031747 2.888726 1.108324 1.770524 12 C 1.562745 2.201217 2.212702 4.302504 3.916585 13 H 2.189293 2.751064 2.363696 4.753365 4.163880 14 H 2.180349 2.327835 3.027424 5.215465 4.948279 15 C 2.622057 3.487078 3.196355 4.193565 3.734165 16 H 3.552062 4.294545 4.117815 5.250761 4.710082 17 H 2.923305 3.956644 3.139424 3.673386 3.001074 18 C 3.139065 3.881310 3.919031 4.112767 4.013060 19 H 3.819741 4.684335 4.407348 3.853425 3.749972 20 H 3.975346 4.553834 4.855290 5.194758 5.110975 21 H 2.924054 3.036154 3.970288 4.616818 4.917152 22 C 5.038973 5.752907 5.327819 3.035170 3.696721 23 H 5.815534 6.409411 6.091899 3.682791 4.510184 24 H 5.511935 6.250741 5.928970 3.918205 4.391883 25 C 5.276991 6.146179 5.272919 2.533854 2.965032 26 H 5.131398 6.110964 5.129134 2.760167 2.775133 27 C 4.819950 5.623611 4.552852 1.538368 2.182681 28 H 5.318099 5.964955 5.075816 2.176629 3.069881 29 H 6.377732 7.237318 6.339087 3.492921 3.902514 30 H 5.465503 6.317778 5.018642 2.178894 2.406641 11 12 13 14 15 11 H 0.000000 12 C 4.644612 0.000000 13 H 5.000224 1.103445 0.000000 14 H 5.517697 1.105810 1.772478 0.000000 15 C 4.872063 1.550378 2.174767 2.173011 0.000000 16 H 5.945540 2.173672 2.504228 2.452327 1.103150 17 H 4.421590 2.169805 2.449593 3.072330 1.106039 18 C 4.920752 2.634255 3.562110 2.943095 1.565787 19 H 4.822135 3.466737 4.272307 3.959987 2.193560 20 H 5.997801 3.249122 4.155844 3.223907 2.211435 21 H 5.071008 3.090349 4.189426 2.887323 3.123568 22 C 3.903421 5.619030 6.438490 6.228643 4.890716 23 H 4.358092 6.546559 7.394579 7.101514 5.925463 24 H 4.872504 5.821977 6.676687 6.345599 4.861821 25 C 3.476290 5.829291 6.437275 6.645854 5.064792 26 H 3.825200 5.406115 5.930088 6.266474 4.450348 27 C 2.184038 5.672499 6.154625 6.570431 5.279206 28 H 2.405663 6.361176 6.905345 7.182715 6.104239 29 H 4.328271 6.915877 7.502017 7.731953 6.084643 30 H 2.627268 6.241959 6.562288 7.223051 5.836079 16 17 18 19 20 16 H 0.000000 17 H 1.774191 0.000000 18 C 2.190434 2.177682 0.000000 19 H 2.773680 2.295892 1.104153 0.000000 20 H 2.343255 2.999072 1.103591 1.768001 0.000000 21 H 3.790248 3.928441 2.210914 3.044269 2.402644 22 C 5.767123 4.673702 3.838900 3.154413 4.540804 23 H 6.817859 5.752230 4.811785 4.196478 5.442470 24 H 5.581546 4.724296 3.635910 2.816675 4.121585 25 C 5.937527 4.515450 4.410621 3.595378 5.266954 26 H 5.213381 3.782764 3.957998 3.038515 4.799279 27 C 6.271243 4.668636 4.936324 4.370118 5.943043 28 H 7.137619 5.606383 5.630628 5.133519 6.600875 29 H 6.899830 5.495393 5.386222 4.486505 6.164438 30 H 6.770864 5.063323 5.699490 5.082326 6.724449 21 22 23 24 25 21 H 0.000000 22 C 4.353243 0.000000 23 H 4.978689 1.110178 0.000000 24 H 4.399592 1.109772 1.769051 0.000000 25 C 5.352981 1.538758 2.179760 2.180793 0.000000 26 H 5.326568 2.176152 3.070235 2.409538 1.107081 27 C 5.587545 2.535806 2.953842 3.480007 1.536097 28 H 5.919030 2.764222 2.762567 3.826249 2.173249 29 H 6.348576 2.179092 2.408288 2.610176 1.104615 30 H 6.548226 3.494614 3.893223 4.328796 2.180148 26 27 28 29 30 26 H 0.000000 27 C 2.172273 0.000000 28 H 3.087601 1.107021 0.000000 29 H 1.770797 2.179931 2.537133 0.000000 30 H 2.536373 1.104613 1.770005 2.478907 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 6 0 1.209863 -0.991244 -0.891360 2 6 0 -1.085147 -0.749580 -0.988169 3 6 0 -0.510034 0.464349 -0.582093 4 6 0 0.859964 0.397818 -0.831040 5 1 0 -0.812882 -1.257593 -1.908583 6 6 0 1.991879 1.330109 -0.616709 7 1 0 2.536791 1.564103 -1.548991 8 1 0 1.644172 2.293641 -0.203859 9 6 0 -1.253373 1.532494 0.150970 10 1 0 -0.733233 1.754638 1.105513 11 1 0 -1.229721 2.473210 -0.434588 12 6 0 2.940373 0.601117 0.388825 13 1 0 3.410426 1.348451 1.050741 14 1 0 3.757646 0.126115 -0.184982 15 6 0 2.253630 -0.481077 1.261128 16 1 0 3.020769 -0.984419 1.873570 17 1 0 1.563185 0.023173 1.962797 18 6 0 1.437710 -1.560850 0.473694 19 1 0 0.505253 -1.783915 1.021344 20 1 0 1.999844 -2.508782 0.415875 21 1 0 1.814103 -1.381044 -1.697513 22 6 0 -2.309981 -1.275609 -0.307717 23 1 0 -3.122668 -1.403263 -1.053196 24 1 0 -2.102863 -2.291978 0.086859 25 6 0 -2.791625 -0.361998 0.832946 26 1 0 -2.171252 -0.534254 1.733554 27 6 0 -2.708402 1.117785 0.429329 28 1 0 -3.324165 1.290441 -0.474287 29 1 0 -3.827559 -0.623324 1.113524 30 1 0 -3.136985 1.754914 1.223402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335106 0.6665184 0.5961159 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.286309509418 -1.873178776728 -1.684426766400 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 C2 Shell 2 SP 6 bf 5 - 8 -2.050630503040 -1.416500441123 -1.867368358114 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 C3 Shell 3 SP 6 bf 9 - 12 -0.963824401499 0.877492668599 -1.099996397000 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 C4 Shell 4 SP 6 bf 13 - 16 1.625095581706 0.751766126464 -1.570438558014 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 H5 Shell 5 S 6 bf 17 - 17 -1.536124356563 -2.376505661971 -3.606698967592 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 C6 Shell 6 SP 6 bf 18 - 21 3.764105682556 2.513541704532 -1.165411836572 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 H7 Shell 7 S 6 bf 22 - 22 4.793840783639 2.955727140516 -2.927169058335 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 H8 Shell 8 S 6 bf 23 - 23 3.107034340517 4.334353053187 -0.385237859616 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 C9 Shell 9 SP 6 bf 24 - 27 -2.368531344973 2.895994610920 0.285291884225 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 28 - 28 -1.385610399621 3.315784963911 2.089117288465 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 29 - 29 -2.323835427858 4.673688821085 -0.821251372659 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 C12 Shell 12 SP 6 bf 30 - 33 5.556500014467 1.135946230216 0.734773661636 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 H13 Shell 13 S 6 bf 34 - 34 6.444770953714 2.548202823462 1.985613137885 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 H14 Shell 14 S 6 bf 35 - 35 7.100921136166 0.238322384772 -0.349565975930 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 C15 Shell 15 SP 6 bf 36 - 39 4.258744139209 -0.909103793708 2.383186207014 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 H16 Shell 16 S 6 bf 40 - 40 5.708426259614 -1.860281540505 3.540533260193 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 41 - 41 2.953991938464 0.043790105809 3.709148655952 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 C18 Shell 18 SP 6 bf 42 - 45 2.716877393702 -2.949579410535 0.895151507740 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 H19 Shell 19 S 6 bf 46 - 46 0.954790126023 -3.371110895814 1.930060282129 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 H20 Shell 20 S 6 bf 47 - 47 3.779158230926 -4.740910570502 0.785890557534 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 H21 Shell 21 S 6 bf 48 - 48 3.428158329660 -2.609795712878 -3.207834082517 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 C22 Shell 22 SP 6 bf 49 - 52 -4.365232208934 -2.410551432796 -0.581500652158 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 H23 Shell 23 S 6 bf 53 - 53 -5.900987134887 -2.651782262835 -1.990252777265 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 H24 Shell 24 S 6 bf 54 - 54 -3.973835279741 -4.331210186850 0.164139147035 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 C25 Shell 25 SP 6 bf 55 - 58 -5.275406754846 -0.684077818282 1.574040256118 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 H26 Shell 26 S 6 bf 59 - 59 -4.103072042463 -1.009594656323 3.275941472590 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 C27 Shell 27 SP 6 bf 60 - 63 -5.118137971412 2.112308398528 0.811313759938 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 H28 Shell 28 S 6 bf 64 - 64 -6.281760799555 2.438579856844 -0.896271996804 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 H29 Shell 29 S 6 bf 65 - 65 -7.233038094593 -1.177912384069 2.104254670105 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 H30 Shell 30 S 6 bf 66 - 66 -5.928043381564 3.316306325638 2.311895368356 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 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5511382278 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\E1\E1_TS+pm6_2.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=921157. 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) = 0.903656748698E-01 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 1.0021 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=2.22D-01 Max=4.22D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=4.20D-02 Max=3.66D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=1.26D-02 Max=2.71D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=2.43D-03 Max=3.76D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=3.23D-04 Max=3.19D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=6.39D-05 Max=7.51D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=1.55D-05 Max=1.92D-04 NDo= 93 LinEq1: Iter= 7 NonCon= 89 RMS=2.46D-06 Max=2.41D-05 NDo= 93 LinEq1: Iter= 8 NonCon= 31 RMS=4.54D-07 Max=4.92D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=6.65D-08 Max=9.65D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 3 RMS=1.29D-08 Max=1.75D-07 NDo= 93 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.82D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 99.03 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09677 -1.06029 -0.97995 -0.96040 -0.93603 Alpha occ. eigenvalues -- -0.87949 -0.80814 -0.78743 -0.74678 -0.72954 Alpha occ. eigenvalues -- -0.65626 -0.62000 -0.60092 -0.58098 -0.56436 Alpha occ. eigenvalues -- -0.55197 -0.52737 -0.52671 -0.50293 -0.49136 Alpha occ. eigenvalues -- -0.48192 -0.46757 -0.46338 -0.46029 -0.44501 Alpha occ. eigenvalues -- -0.43319 -0.42884 -0.41773 -0.41659 -0.40473 Alpha occ. eigenvalues -- -0.39297 -0.32974 -0.27357 Alpha virt. eigenvalues -- 0.00623 0.06469 0.15079 0.15222 0.15412 Alpha virt. eigenvalues -- 0.15827 0.15941 0.16769 0.17401 0.17879 Alpha virt. eigenvalues -- 0.18415 0.18928 0.20483 0.20960 0.21107 Alpha virt. eigenvalues -- 0.21230 0.21326 0.21827 0.22359 0.22492 Alpha virt. eigenvalues -- 0.22643 0.23023 0.23141 0.23684 0.23855 Alpha virt. eigenvalues -- 0.24060 0.24149 0.24201 0.24384 0.24453 Alpha virt. eigenvalues -- 0.24518 0.25103 0.25300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09677 -1.06029 -0.97995 -0.96040 -0.93603 1 1 C 1S 0.30414 -0.17937 0.16211 -0.14596 -0.12273 2 1PX -0.02602 -0.04137 -0.09917 -0.00624 -0.02328 3 1PY 0.09178 -0.03801 0.07813 0.08129 0.09531 4 1PZ 0.06979 -0.05616 -0.03426 -0.06781 -0.10104 5 2 C 1S 0.27680 0.19769 0.25832 -0.20613 0.15639 6 1PX 0.04003 -0.08246 0.12813 0.07653 -0.08054 7 1PY 0.07070 0.02885 0.08909 0.09649 -0.05878 8 1PZ 0.04777 0.05766 -0.01757 -0.01898 0.00992 9 3 C 1S 0.36350 0.14844 0.34918 0.16524 -0.04460 10 1PX 0.04514 -0.13661 0.09932 0.02350 0.04488 11 1PY -0.06001 0.00329 -0.10941 0.16704 -0.07657 12 1PZ -0.00101 0.03091 -0.07524 0.05575 -0.05690 13 4 C 1S 0.37939 -0.15803 0.26375 0.15768 0.12730 14 1PX -0.02868 -0.11356 -0.18334 0.00609 0.09160 15 1PY -0.06338 0.02075 -0.09177 0.13997 0.09664 16 1PZ 0.04879 -0.02196 -0.01795 0.01876 -0.01755 17 5 H 1S 0.10611 0.05257 0.12555 -0.10256 0.07124 18 6 C 1S 0.23465 -0.22488 -0.14107 0.28474 0.37256 19 1PX -0.03553 -0.00937 -0.09866 -0.02709 0.02222 20 1PY -0.07633 0.06265 -0.00045 0.00473 -0.00481 21 1PZ 0.02503 -0.02899 -0.06073 0.00248 0.00397 22 7 H 1S 0.08395 -0.08716 -0.06228 0.12155 0.17250 23 8 H 1S 0.09034 -0.07845 -0.05919 0.14101 0.16105 24 9 C 1S 0.21098 0.26229 -0.04045 0.37541 -0.27363 25 1PX 0.00972 -0.06684 0.10799 0.00830 0.04042 26 1PY -0.06555 -0.06001 -0.03347 0.00796 -0.01114 27 1PZ -0.02173 -0.00096 -0.05911 -0.00874 -0.01330 28 10 H 1S 0.08821 0.09633 -0.02315 0.16905 -0.11881 29 11 H 1S 0.07829 0.09443 -0.01551 0.17680 -0.12283 30 12 C 1S 0.21690 -0.25331 -0.33130 0.10211 0.19584 31 1PX -0.06267 0.05248 0.01339 -0.01824 -0.01422 32 1PY -0.02471 0.02298 0.01911 0.07841 0.10592 33 1PZ -0.01589 0.01190 -0.02659 -0.06188 -0.09025 34 13 H 1S 0.07709 -0.09624 -0.15138 0.05123 0.09565 35 14 H 1S 0.08937 -0.10713 -0.14346 0.03770 0.08317 36 15 C 1S 0.22597 -0.24016 -0.28927 -0.15635 -0.20085 37 1PX -0.02443 0.00453 -0.04300 0.04067 0.06525 38 1PY 0.00660 -0.01370 -0.04046 0.08408 0.12088 39 1PZ -0.06429 0.05770 0.02021 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-0.04418 59 26 H 1S 0.07512 0.13960 -0.11471 -0.05479 0.03980 60 27 C 1S 0.17302 0.33459 -0.26449 0.18695 -0.19519 61 1PX 0.04347 0.04855 0.01879 0.08144 -0.06080 62 1PY -0.03398 -0.06213 0.04304 0.08861 -0.07698 63 1PZ -0.00956 -0.00536 -0.02683 -0.01332 0.00650 64 28 H 1S 0.07135 0.13945 -0.11037 0.07267 -0.07775 65 29 H 1S 0.06022 0.13042 -0.12890 -0.06837 0.05571 66 30 H 1S 0.06091 0.12682 -0.12177 0.09090 -0.09726 6 7 8 9 10 O O O O O Eigenvalues -- -0.87949 -0.80814 -0.78743 -0.74678 -0.72954 1 1 C 1S 0.32585 0.00718 0.23505 0.31715 0.06757 2 1PX 0.04173 0.07993 0.03233 0.07001 0.00546 3 1PY 0.04408 -0.12273 -0.07120 0.02440 0.19540 4 1PZ 0.00951 0.07881 -0.05567 -0.07175 -0.09741 5 2 C 1S -0.27050 -0.03572 0.26863 -0.23146 -0.07502 6 1PX 0.04692 -0.16762 -0.01903 -0.01987 -0.09170 7 1PY -0.04310 -0.12944 -0.08270 -0.03985 -0.15556 8 1PZ -0.01382 0.03648 -0.07971 0.04932 -0.04239 9 3 C 1S -0.21017 -0.11967 -0.18801 -0.03424 -0.18298 10 1PX 0.14233 -0.09977 -0.14596 0.02463 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-0.11158 -0.05282 0.19073 0.05405 2 1PX -0.08840 -0.17436 -0.05325 -0.03415 -0.00050 3 1PY 0.05437 0.06178 0.16173 -0.16442 -0.05442 4 1PZ 0.17323 0.08528 0.22449 -0.00007 -0.14915 5 2 C 1S -0.22421 0.12088 0.00762 -0.07260 -0.11188 6 1PX -0.01739 0.10572 -0.08762 0.06830 0.03549 7 1PY 0.02865 -0.26270 0.01650 0.02696 0.01707 8 1PZ 0.07623 -0.19676 0.24594 0.04001 0.22489 9 3 C 1S 0.12884 -0.17749 -0.06708 0.03984 0.06514 10 1PX 0.23434 0.23949 -0.09445 0.00853 0.11054 11 1PY 0.06913 -0.04621 -0.12287 -0.01296 -0.07733 12 1PZ -0.00828 -0.03769 0.17350 0.03787 0.04881 13 4 C 1S 0.16508 0.07068 0.01561 -0.15812 0.03248 14 1PX -0.20649 -0.07882 0.17242 -0.14499 -0.14152 15 1PY 0.05702 -0.01656 -0.10184 -0.07939 -0.00413 16 1PZ 0.09438 0.03443 0.15464 0.06900 -0.05898 17 5 H 1S -0.17176 0.25938 -0.16016 -0.04881 -0.18130 18 6 C 1S -0.12805 -0.04667 -0.01348 0.03695 0.01171 19 1PX -0.02983 -0.02271 -0.00469 0.02684 0.01874 20 1PY -0.07518 0.00274 -0.18224 0.31536 0.17563 21 1PZ 0.10317 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-0.08655 0.18925 41 17 H 1S -0.12392 0.01523 0.05808 0.23991 -0.02424 42 18 C 1S 0.14825 0.05219 0.00714 -0.04397 -0.03990 43 1PX -0.08375 -0.15009 -0.15144 -0.21595 0.04013 44 1PY -0.08705 -0.02882 0.21158 0.07067 -0.16946 45 1PZ 0.04189 0.08458 0.01860 -0.12975 0.00282 46 19 H 1S 0.13394 0.14113 0.07043 0.05123 -0.00703 47 20 H 1S 0.08748 -0.01310 -0.17331 -0.13255 0.09805 48 21 H 1S -0.21099 -0.17409 -0.19901 0.12529 0.11936 49 22 C 1S 0.16843 -0.05305 0.01989 0.02089 0.09542 50 1PX -0.15872 0.08913 0.20990 -0.08578 0.16044 51 1PY -0.12160 -0.19500 0.08690 -0.04229 -0.18813 52 1PZ -0.03497 -0.01861 0.07068 0.02877 0.17242 53 23 H 1S 0.17654 -0.04313 -0.13390 0.04374 -0.10107 54 24 H 1S 0.12410 0.10186 -0.00141 0.03324 0.22836 55 25 C 1S -0.15460 0.04894 -0.03837 -0.02435 -0.09575 56 1PX -0.07824 -0.04780 0.26624 -0.06211 0.29328 57 1PY 0.00356 -0.03332 0.06669 -0.02538 0.00997 58 1PZ -0.17341 0.27403 -0.01566 -0.06063 0.07652 59 26 H 1S -0.18800 0.15886 0.06736 -0.06402 0.10994 60 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-0.11507 0.10698 0.02530 0.09155 -0.12129 13 4 C 1S -0.04510 -0.14364 0.14869 -0.01005 0.01341 14 1PX 0.00361 -0.10592 0.06348 0.06243 0.12718 15 1PY -0.26066 -0.13348 -0.04523 0.11987 0.00898 16 1PZ -0.14428 0.04814 -0.10282 -0.04849 -0.05591 17 5 H 1S -0.07989 -0.04247 0.04087 0.06076 -0.06884 18 6 C 1S 0.02057 0.02722 -0.04881 -0.01979 0.03030 19 1PX 0.30388 0.26436 -0.04330 0.07808 0.01030 20 1PY 0.01785 0.09749 -0.06122 -0.24570 -0.24607 21 1PZ -0.21978 -0.10627 -0.09206 -0.11091 0.20614 22 7 H 1S 0.24619 0.18719 0.00635 0.05023 -0.14965 23 8 H 1S -0.10230 -0.01139 -0.07475 -0.21728 -0.09267 24 9 C 1S 0.05590 0.00083 0.04500 -0.01766 0.00976 25 1PX -0.17430 0.20509 0.01465 0.14657 -0.14097 26 1PY 0.16941 -0.15097 -0.06692 -0.25347 -0.01511 27 1PZ -0.11035 0.28434 0.17899 -0.23040 0.12639 28 10 H 1S -0.07305 0.21843 0.12491 -0.13981 0.03535 29 11 H 1S 0.16498 -0.19756 -0.08658 -0.07764 -0.05905 30 12 C 1S -0.02389 -0.03823 0.01167 0.03235 0.04893 31 1PX 0.11962 0.02152 0.18712 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1S -0.02398 -0.03597 -0.29612 0.09466 -0.21965 49 22 C 1S -0.15097 0.11614 0.09065 0.03375 -0.14244 50 1PX 0.02317 -0.02301 -0.01284 -0.00162 0.02591 51 1PY 0.13547 -0.04342 -0.03767 0.00833 0.07639 52 1PZ 0.09864 0.06547 0.00579 0.11893 0.03418 53 23 H 1S 0.16881 -0.05824 -0.06242 0.03519 0.11330 54 24 H 1S 0.14505 -0.12224 -0.08498 -0.04713 0.12090 55 25 C 1S -0.26995 -0.19491 -0.02564 -0.26201 -0.07348 56 1PX 0.05709 -0.00610 -0.00778 -0.04069 0.02912 57 1PY -0.04420 0.10249 0.03811 0.10852 -0.01979 58 1PZ -0.11177 -0.10366 -0.00245 -0.16606 -0.06031 59 26 H 1S 0.21278 0.20085 0.02342 0.30125 0.07312 60 27 C 1S 0.36281 -0.23772 -0.08868 -0.20811 0.00434 61 1PX -0.15573 0.09151 0.03991 0.14408 -0.07994 62 1PY 0.05464 -0.13597 -0.03548 -0.11315 -0.03854 63 1PZ -0.01268 0.05608 0.01441 0.09530 0.02414 64 28 H 1S -0.32093 0.24487 0.08836 0.26235 -0.01379 65 29 H 1S 0.22014 0.14365 0.01655 0.16704 0.06555 66 30 H 1S -0.28527 0.19357 0.07045 0.14800 -0.01556 66 V Eigenvalues -- 0.25300 1 1 C 1S -0.23264 2 1PX -0.28675 3 1PY 0.18067 4 1PZ 0.32608 5 2 C 1S -0.07514 6 1PX -0.09177 7 1PY -0.04212 8 1PZ 0.01353 9 3 C 1S 0.14579 10 1PX 0.15704 11 1PY -0.08775 12 1PZ -0.06294 13 4 C 1S -0.13881 14 1PX 0.20534 15 1PY 0.05123 16 1PZ -0.06664 17 5 H 1S 0.05603 18 6 C 1S -0.15238 19 1PX -0.04390 20 1PY -0.03065 21 1PZ 0.06490 22 7 H 1S 0.14985 23 8 H 1S 0.08531 24 9 C 1S 0.12173 25 1PX -0.00215 26 1PY 0.03826 27 1PZ 0.00701 28 10 H 1S -0.08158 29 11 H 1S -0.09302 30 12 C 1S 0.07703 31 1PX 0.04213 32 1PY 0.01162 33 1PZ -0.03623 34 13 H 1S -0.04487 35 14 H 1S -0.08824 36 15 C 1S 0.07257 37 1PX -0.07193 38 1PY -0.00427 39 1PZ 0.04800 40 16 H 1S -0.02133 41 17 H 1S -0.10411 42 18 C 1S -0.14410 43 1PX 0.17739 44 1PY -0.02942 45 1PZ -0.12512 46 19 H 1S 0.25363 47 20 H 1S -0.02203 48 21 H 1S 0.55150 49 22 C 1S -0.04196 50 1PX 0.00134 51 1PY 0.00975 52 1PZ 0.01646 53 23 H 1S 0.03086 54 24 H 1S 0.01784 55 25 C 1S -0.00463 56 1PX 0.01882 57 1PY -0.00070 58 1PZ -0.00649 59 26 H 1S -0.00488 60 27 C 1S -0.03159 61 1PX -0.02710 62 1PY -0.02398 63 1PZ 0.00398 64 28 H 1S 0.01426 65 29 H 1S 0.01542 66 30 H 1S 0.02072 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13357 2 1PX -0.02156 1.03940 3 1PY -0.05372 0.02595 1.01456 4 1PZ -0.05474 -0.04649 0.02497 0.99611 5 2 C 1S -0.00518 -0.07074 -0.04038 -0.00901 1.12885 6 1PX 0.09130 -0.40123 -0.16911 -0.10746 0.01619 7 1PY -0.07677 0.31955 0.11457 0.08845 -0.02440 8 1PZ 0.06027 -0.28409 -0.13971 -0.08211 -0.05095 9 3 C 1S -0.01781 0.02191 -0.00684 0.00322 0.29455 10 1PX -0.00218 -0.00565 -0.00884 -0.00502 -0.22705 11 1PY -0.00690 0.02456 -0.01763 0.00091 -0.44200 12 1PZ 0.00941 -0.01114 0.01304 -0.01367 -0.08704 13 4 C 1S 0.27106 -0.11526 0.46232 0.00131 -0.02569 14 1PX 0.11591 0.12378 0.23848 0.03347 0.01194 15 1PY -0.44691 0.11819 -0.63066 -0.03114 -0.00229 16 1PZ -0.15663 0.56261 0.10723 0.31958 0.03483 17 5 H 1S 0.01843 -0.03898 -0.01041 -0.02445 0.58236 18 6 C 1S -0.00961 0.00123 -0.01122 0.00636 0.02926 19 1PX 0.00439 0.00414 0.02257 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1S 0.87117 36 15 C 1S 1.09497 37 1PX 1.08411 38 1PY 1.02493 39 1PZ 1.04594 40 16 H 1S 0.87945 41 17 H 1S 0.86935 42 18 C 1S 1.08655 43 1PX 1.09763 44 1PY 1.04507 45 1PZ 1.01011 46 19 H 1S 0.85929 47 20 H 1S 0.87359 48 21 H 1S 0.87511 49 22 C 1S 1.08423 50 1PX 1.05748 51 1PY 1.07308 52 1PZ 1.06298 53 23 H 1S 0.86105 54 24 H 1S 0.86001 55 25 C 1S 1.08597 56 1PX 1.11753 57 1PY 0.98753 58 1PZ 1.05152 59 26 H 1S 0.86745 60 27 C 1S 1.08600 61 1PX 1.01624 62 1PY 1.01251 63 1PZ 1.12991 64 28 H 1S 0.86701 65 29 H 1S 0.87831 66 30 H 1S 0.87739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.183647 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123372 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.003331 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061503 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853747 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250869 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.242549 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.867445 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 4.244657 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.867014 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.878312 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877388 Mulliken charges: 1 1 C -0.183647 2 C -0.123372 3 C -0.003331 4 C -0.061503 5 H 0.146253 6 C -0.250869 7 H 0.140665 8 H 0.136291 9 C -0.266723 10 H 0.141377 11 H 0.140314 12 C -0.243134 13 H 0.121154 14 H 0.128831 15 C -0.249953 16 H 0.120551 17 H 0.130655 18 C -0.239359 19 H 0.140705 20 H 0.126413 21 H 0.124890 22 C -0.277776 23 H 0.138946 24 H 0.139987 25 C -0.242549 26 H 0.132555 27 C -0.244657 28 H 0.132986 29 H 0.121688 30 H 0.122612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058757 2 C 0.022881 3 C -0.003331 4 C -0.061503 6 C 0.026087 9 C 0.014968 12 C 0.006851 15 C 0.001253 18 C 0.027760 22 C 0.001157 25 C 0.011694 27 C 0.010941 APT charges: 1 1 C -0.085878 2 C 0.033411 3 C 0.037534 4 C -0.173511 5 H 0.091210 6 C -0.232572 7 H 0.144224 8 H 0.119090 9 C -0.288438 10 H 0.122117 11 H 0.134658 12 C -0.215159 13 H 0.115744 14 H 0.119305 15 C -0.233800 16 H 0.113462 17 H 0.097814 18 C -0.198801 19 H 0.107507 20 H 0.117347 21 H 0.121080 22 C -0.348334 23 H 0.132783 24 H 0.134276 25 C -0.215354 26 H 0.111862 27 C -0.218063 28 H 0.125264 29 H 0.115781 30 H 0.115249 Sum of APT charges = -0.00019 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035202 2 C 0.124621 3 C 0.037534 4 C -0.173511 6 C 0.030742 9 C -0.031663 12 C 0.019890 15 C -0.022523 18 C 0.026053 22 C -0.081275 25 C 0.012289 27 C 0.022450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1488 Y= 0.0423 Z= 0.9407 Tot= 0.9533 N-N= 4.165511382278D+02 E-N=-7.493181127065D+02 KE=-4.355703387888D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096772 -1.165219 2 O -1.060288 -1.128003 3 O -0.979946 -1.037338 4 O -0.960403 -1.028353 5 O -0.936034 -1.004577 6 O -0.879493 -0.942627 7 O -0.808136 -0.861924 8 O -0.787430 -0.841110 9 O -0.746780 -0.811140 10 O -0.729537 -0.785841 11 O -0.656261 -0.722225 12 O -0.619995 -0.666319 13 O -0.600923 -0.641295 14 O -0.580975 -0.629586 15 O -0.564361 -0.614931 16 O -0.551969 -0.579112 17 O -0.527370 -0.575234 18 O -0.526712 -0.568740 19 O -0.502931 -0.542383 20 O -0.491363 -0.522675 21 O -0.481915 -0.521016 22 O -0.467570 -0.497505 23 O -0.463378 -0.509547 24 O -0.460293 -0.502374 25 O -0.445006 -0.509671 26 O -0.433191 -0.482500 27 O -0.428839 -0.465091 28 O -0.417727 -0.473948 29 O -0.416592 -0.462658 30 O -0.404729 -0.449169 31 O -0.392966 -0.455803 32 O -0.329744 -0.412674 33 O -0.273569 -0.367928 34 V 0.006232 -0.332379 35 V 0.064692 -0.299456 36 V 0.150792 -0.218381 37 V 0.152221 -0.220564 38 V 0.154122 -0.223037 39 V 0.158272 -0.212575 40 V 0.159407 -0.228686 41 V 0.167694 -0.225254 42 V 0.174008 -0.229651 43 V 0.178794 -0.218924 44 V 0.184148 -0.246989 45 V 0.189281 -0.221035 46 V 0.204826 -0.246550 47 V 0.209604 -0.259336 48 V 0.211067 -0.262564 49 V 0.212297 -0.259899 50 V 0.213263 -0.252360 51 V 0.218268 -0.241082 52 V 0.223591 -0.252334 53 V 0.224925 -0.256948 54 V 0.226430 -0.245539 55 V 0.230234 -0.242784 56 V 0.231407 -0.254298 57 V 0.236835 -0.265444 58 V 0.238555 -0.271452 59 V 0.240598 -0.266716 60 V 0.241490 -0.271311 61 V 0.242008 -0.266863 62 V 0.243841 -0.267485 63 V 0.244527 -0.276814 64 V 0.245179 -0.262221 65 V 0.251028 -0.247079 66 V 0.252999 -0.244060 Total kinetic energy from orbitals=-4.355703387888D+01 Exact polarizability: 136.545 -4.047 94.242 2.576 1.508 66.304 Approx polarizability: 90.914 -0.470 70.982 -1.462 3.975 47.567 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 --- -494.8795 -1.8941 -1.4147 -0.5142 0.1712 1.0385 Low frequencies --- 2.0201 53.2408 84.1938 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.3896568 8.3950934 9.3958887 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 -- -494.8795 53.2408 84.1938 Red. masses -- 3.0777 2.7973 2.3668 Frc consts -- 0.4441 0.0047 0.0099 IR Inten -- 5.9014 0.1349 0.1867 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.08 -0.02 0.00 0.02 0.04 -0.02 -0.01 0.10 2 6 -0.17 0.08 0.01 0.00 -0.01 0.06 -0.01 0.02 -0.06 3 6 -0.05 -0.10 0.01 -0.01 0.00 0.08 -0.02 0.01 -0.03 4 6 0.04 -0.08 -0.05 -0.02 0.01 0.08 -0.01 -0.01 0.03 5 1 0.25 -0.31 0.34 0.01 0.00 0.06 0.04 0.02 -0.05 6 6 -0.01 0.00 -0.04 -0.02 0.02 0.05 0.00 -0.01 -0.01 7 1 0.02 0.03 0.00 -0.11 0.11 0.01 -0.05 0.02 -0.04 8 1 -0.07 -0.02 -0.03 -0.01 -0.02 0.15 0.02 -0.03 0.04 9 6 0.02 -0.04 0.02 -0.04 -0.01 0.06 -0.03 0.00 -0.02 10 1 0.02 -0.03 0.01 -0.14 -0.09 0.13 0.03 0.06 -0.07 11 1 0.05 -0.06 -0.01 0.06 0.02 0.12 -0.11 -0.02 -0.06 12 6 -0.01 0.02 0.00 0.10 -0.02 -0.10 0.07 -0.03 -0.09 13 1 -0.04 0.03 0.01 0.19 -0.05 -0.13 0.18 -0.03 -0.16 14 1 0.00 0.03 0.01 0.03 -0.01 -0.22 -0.01 -0.09 -0.16 15 6 0.00 0.00 0.00 0.20 -0.05 -0.05 0.10 0.03 0.02 16 1 0.01 -0.01 -0.01 0.28 -0.09 -0.18 0.15 -0.01 -0.08 17 1 0.00 -0.02 0.01 0.31 -0.07 0.07 0.23 0.09 0.10 18 6 -0.01 -0.02 -0.01 0.07 0.00 0.02 -0.07 0.07 0.14 19 1 -0.07 0.07 -0.10 0.09 0.06 0.09 -0.10 0.27 0.18 20 1 -0.06 -0.05 0.06 0.00 -0.04 -0.02 -0.22 -0.02 0.22 21 1 0.62 0.22 0.14 -0.02 0.05 0.01 0.01 -0.06 0.15 22 6 -0.12 0.03 -0.02 -0.02 -0.02 0.02 -0.07 0.04 -0.15 23 1 -0.15 0.01 0.02 0.04 -0.13 -0.02 -0.08 0.25 -0.18 24 1 -0.05 0.03 -0.04 0.01 0.03 0.12 -0.19 -0.05 -0.31 25 6 -0.04 0.01 0.02 -0.17 0.04 -0.09 0.04 -0.07 -0.02 26 1 -0.01 -0.01 -0.01 -0.30 0.07 0.01 0.13 -0.16 -0.10 27 6 0.00 0.01 0.02 -0.09 0.03 -0.13 0.00 -0.04 0.10 28 1 0.01 0.02 0.01 0.04 0.00 -0.23 -0.10 0.04 0.19 29 1 -0.04 0.04 0.05 -0.21 0.07 -0.22 0.07 -0.10 0.05 30 1 0.01 0.03 0.01 -0.19 0.07 -0.22 0.09 -0.11 0.21 4 5 6 A A A Frequencies -- 99.6858 160.3848 189.1774 Red. masses -- 2.4167 2.1885 1.6724 Frc consts -- 0.0141 0.0332 0.0353 IR Inten -- 0.1227 1.6976 0.3352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 -0.02 -0.05 0.02 -0.03 -0.03 0.00 2 6 0.01 0.01 0.00 0.00 -0.04 0.03 0.00 -0.01 -0.02 3 6 0.03 -0.01 0.05 0.00 -0.03 0.04 0.00 -0.01 -0.02 4 6 0.02 -0.02 -0.04 -0.02 -0.04 0.06 -0.01 -0.02 -0.02 5 1 -0.02 0.08 -0.05 0.01 -0.04 0.03 -0.04 0.02 -0.04 6 6 0.04 -0.03 -0.13 -0.02 -0.02 -0.01 -0.02 -0.01 -0.05 7 1 0.06 -0.16 -0.15 -0.04 -0.10 -0.04 0.04 -0.15 -0.06 8 1 0.08 0.03 -0.24 -0.02 0.01 -0.09 -0.03 0.05 -0.22 9 6 0.09 -0.08 0.20 -0.02 0.02 -0.05 0.03 -0.01 0.01 10 1 0.06 -0.33 0.28 0.01 0.13 -0.09 0.04 -0.06 0.02 11 1 0.22 0.04 0.40 -0.05 -0.04 -0.15 0.06 0.01 0.05 12 6 -0.01 0.03 -0.03 -0.01 0.07 0.03 -0.07 0.13 0.09 13 1 -0.03 0.08 -0.07 -0.11 0.12 0.05 -0.36 0.21 0.21 14 1 0.01 -0.02 0.04 0.06 0.14 0.08 0.14 0.35 0.21 15 6 -0.07 0.11 0.01 0.04 0.02 0.01 0.11 -0.08 -0.02 16 1 -0.12 0.17 0.12 0.04 0.12 0.08 0.26 -0.18 -0.29 17 1 -0.13 0.18 -0.09 -0.07 -0.03 -0.06 0.25 -0.24 0.23 18 6 0.00 0.04 0.04 0.21 -0.07 -0.03 -0.05 0.01 0.01 19 1 0.01 0.00 0.04 0.30 -0.33 0.02 -0.07 0.16 0.05 20 1 0.05 0.07 0.08 0.42 0.05 -0.15 -0.19 -0.07 0.04 21 1 -0.08 -0.11 0.00 -0.13 -0.03 -0.08 -0.04 -0.06 0.01 22 6 -0.02 0.00 -0.06 -0.11 0.06 -0.08 0.00 0.00 0.00 23 1 0.02 -0.01 -0.10 -0.09 0.28 -0.15 0.00 -0.01 0.01 24 1 -0.02 0.00 -0.06 -0.31 -0.01 -0.18 0.01 0.01 0.01 25 6 -0.10 -0.02 -0.07 -0.03 0.02 -0.02 0.00 0.01 -0.01 26 1 -0.22 -0.11 0.00 0.00 -0.04 -0.06 -0.01 0.00 0.00 27 6 0.04 0.00 0.03 0.00 0.04 0.05 0.03 0.01 0.00 28 1 0.15 0.10 -0.03 -0.08 0.12 0.12 0.03 0.03 0.00 29 1 -0.15 0.03 -0.22 -0.03 0.04 0.01 0.00 0.03 -0.02 30 1 0.00 -0.03 0.02 0.09 0.01 0.13 0.03 0.01 0.00 7 8 9 A A A Frequencies -- 215.7745 250.6760 318.0607 Red. masses -- 2.4130 1.6551 2.8382 Frc consts -- 0.0662 0.0613 0.1692 IR Inten -- 1.2098 0.6042 0.6558 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.02 -0.02 -0.01 0.01 0.00 0.05 -0.08 2 6 0.00 0.09 0.03 -0.02 0.01 -0.01 0.14 -0.14 0.21 3 6 -0.01 0.08 0.06 -0.01 0.00 0.03 0.07 -0.06 0.10 4 6 0.00 0.05 0.05 -0.01 -0.01 0.02 0.05 0.07 -0.05 5 1 0.05 0.09 0.05 -0.03 0.03 -0.02 0.15 -0.21 0.24 6 6 0.16 -0.10 -0.14 -0.02 0.00 0.00 0.06 0.06 -0.01 7 1 0.21 -0.45 -0.21 -0.03 -0.01 -0.01 0.09 0.07 0.02 8 1 0.36 0.08 -0.39 -0.02 0.00 -0.01 0.06 0.06 0.01 9 6 -0.13 0.05 -0.01 0.00 -0.02 0.08 0.00 -0.03 -0.03 10 1 -0.17 0.17 -0.02 -0.09 -0.18 0.16 -0.03 0.10 -0.04 11 1 -0.22 0.01 -0.08 0.12 0.05 0.20 -0.01 -0.10 -0.14 12 6 0.05 -0.04 0.03 -0.01 0.01 -0.01 0.00 0.01 0.01 13 1 -0.07 0.01 0.06 -0.01 0.01 -0.01 -0.01 -0.03 0.05 14 1 0.15 -0.03 0.16 -0.01 0.01 -0.01 0.02 0.01 0.02 15 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.04 -0.01 -0.05 16 1 -0.03 -0.04 0.03 0.01 0.02 0.01 -0.05 -0.08 -0.09 17 1 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.01 18 6 0.00 -0.01 -0.02 0.01 -0.01 0.01 -0.12 0.06 -0.06 19 1 0.00 -0.04 -0.02 0.03 -0.03 0.02 -0.17 0.19 -0.09 20 1 0.01 -0.01 -0.06 0.04 0.01 -0.01 -0.24 -0.01 0.00 21 1 0.06 0.12 0.02 -0.03 -0.01 0.00 -0.10 -0.04 -0.10 22 6 0.02 0.00 0.00 -0.05 0.04 -0.03 -0.07 0.02 -0.01 23 1 0.03 -0.03 0.00 -0.10 0.23 -0.01 0.03 0.41 -0.20 24 1 0.09 0.00 -0.03 -0.17 -0.03 -0.16 -0.46 -0.11 -0.16 25 6 -0.02 -0.05 0.02 0.13 0.01 0.07 -0.04 -0.01 0.02 26 1 0.01 -0.01 0.01 0.38 0.13 -0.08 -0.03 -0.03 0.01 27 6 -0.11 -0.06 -0.01 -0.03 -0.03 -0.14 0.00 -0.02 -0.02 28 1 -0.12 -0.12 -0.01 0.13 -0.25 -0.29 0.00 -0.04 -0.03 29 1 0.00 -0.12 0.04 0.23 -0.05 0.35 -0.04 0.02 0.02 30 1 -0.16 -0.07 -0.02 -0.25 0.06 -0.33 0.00 0.01 -0.04 10 11 12 A A A Frequencies -- 376.8629 416.8679 450.3245 Red. masses -- 3.9697 2.8721 3.5872 Frc consts -- 0.3322 0.2941 0.4286 IR Inten -- 2.5976 8.1504 3.7848 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.06 -0.02 -0.12 -0.13 -0.04 0.12 -0.03 2 6 0.08 0.08 0.07 -0.12 0.12 -0.05 -0.09 -0.12 -0.04 3 6 0.04 0.02 0.25 0.10 -0.05 0.15 -0.11 -0.14 0.10 4 6 0.00 -0.09 0.10 0.07 -0.10 0.01 -0.11 0.08 0.17 5 1 0.18 0.18 0.03 -0.23 0.29 -0.17 -0.06 -0.02 -0.07 6 6 -0.13 0.06 -0.08 0.03 -0.03 0.08 0.03 -0.04 0.03 7 1 -0.20 0.08 -0.11 -0.01 0.10 0.09 -0.04 -0.33 -0.10 8 1 -0.18 0.05 -0.09 -0.10 -0.10 0.15 0.25 0.10 -0.12 9 6 0.02 0.15 0.04 0.01 0.01 -0.03 0.08 0.03 0.01 10 1 -0.05 0.45 -0.01 -0.06 0.33 -0.08 0.11 0.12 -0.03 11 1 -0.04 0.00 -0.21 -0.10 -0.14 -0.29 0.18 -0.05 -0.12 12 6 -0.14 0.02 -0.12 0.10 0.06 0.05 0.07 -0.01 0.02 13 1 -0.12 -0.01 -0.10 0.04 0.09 0.07 0.07 0.00 0.01 14 1 -0.17 0.03 -0.17 0.15 0.11 0.08 0.07 -0.02 0.04 15 6 -0.07 -0.04 -0.07 0.01 0.08 -0.03 0.00 0.03 0.00 16 1 0.00 0.05 -0.11 -0.07 0.04 0.03 -0.07 -0.02 0.04 17 1 -0.07 -0.05 -0.07 -0.01 0.12 -0.08 0.00 0.07 -0.03 18 6 -0.06 -0.14 0.04 -0.02 0.09 -0.04 -0.03 0.09 -0.06 19 1 -0.08 -0.09 0.02 -0.07 0.23 -0.04 -0.04 0.12 -0.06 20 1 -0.09 -0.15 0.09 -0.09 0.04 0.11 -0.07 0.07 -0.08 21 1 0.15 0.00 0.10 -0.18 -0.25 -0.17 -0.01 0.25 -0.07 22 6 0.10 -0.04 -0.07 -0.05 0.01 0.01 -0.07 -0.18 -0.03 23 1 0.14 -0.11 -0.10 -0.10 -0.11 0.08 -0.10 -0.34 0.05 24 1 0.16 -0.02 -0.04 0.12 0.03 -0.01 -0.01 -0.10 0.13 25 6 0.09 -0.01 -0.10 -0.05 -0.04 0.04 0.10 0.03 -0.12 26 1 0.09 -0.01 -0.11 -0.06 -0.05 0.05 0.23 0.04 -0.19 27 6 0.04 0.02 -0.02 0.01 -0.06 -0.02 0.10 0.08 -0.02 28 1 0.06 0.04 -0.03 0.05 -0.14 -0.07 0.08 0.18 0.02 29 1 0.09 -0.03 -0.11 -0.06 0.00 0.03 0.13 0.11 0.05 30 1 -0.03 -0.06 0.01 -0.03 -0.01 -0.09 0.12 -0.01 0.07 13 14 15 A A A Frequencies -- 473.6337 508.2345 546.1444 Red. masses -- 3.3475 3.6790 2.5817 Frc consts -- 0.4424 0.5599 0.4537 IR Inten -- 1.8018 0.3133 10.7510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.07 -0.04 0.02 0.13 0.00 0.06 0.03 2 6 -0.11 0.08 0.10 -0.03 -0.01 -0.08 -0.02 0.00 -0.13 3 6 -0.01 0.09 -0.05 0.02 -0.03 -0.09 0.08 -0.13 0.09 4 6 -0.02 0.07 -0.06 0.07 0.04 0.21 0.05 0.08 0.02 5 1 -0.05 0.02 0.14 -0.06 -0.06 -0.05 -0.21 0.19 -0.27 6 6 0.01 0.03 -0.02 0.07 0.12 0.02 0.02 0.12 -0.07 7 1 0.06 0.04 0.02 -0.06 0.05 -0.07 0.10 -0.04 -0.07 8 1 0.03 0.04 -0.01 0.13 0.15 -0.02 0.12 0.20 -0.19 9 6 0.13 0.13 -0.03 0.04 -0.08 -0.05 0.01 -0.13 -0.03 10 1 0.18 0.24 -0.10 0.07 -0.12 -0.06 -0.01 0.08 -0.07 11 1 -0.03 0.11 -0.08 0.03 -0.06 -0.02 0.02 -0.24 -0.24 12 6 -0.05 -0.03 0.00 0.10 0.10 -0.04 -0.13 -0.04 -0.03 13 1 0.01 -0.04 -0.02 -0.09 0.03 0.17 0.11 -0.12 -0.12 14 1 -0.09 -0.07 -0.03 0.23 0.28 0.03 -0.30 -0.23 -0.15 15 6 0.01 -0.03 0.05 -0.06 0.00 -0.21 -0.01 -0.04 0.10 16 1 0.07 -0.04 -0.02 -0.16 0.11 -0.01 0.15 -0.06 -0.10 17 1 0.05 -0.08 0.11 -0.21 0.12 -0.42 0.12 -0.16 0.29 18 6 0.03 -0.01 0.02 -0.10 -0.18 0.03 0.03 0.01 0.02 19 1 0.10 -0.16 0.06 -0.05 -0.14 0.11 0.03 -0.11 -0.02 20 1 0.13 0.05 -0.12 -0.13 -0.18 0.00 0.09 0.06 -0.07 21 1 -0.10 0.03 0.04 0.08 0.13 0.15 -0.11 -0.01 -0.02 22 6 -0.11 -0.09 0.01 -0.03 0.04 0.03 0.00 0.07 0.01 23 1 -0.09 -0.02 -0.02 -0.07 0.06 0.07 -0.07 0.03 0.09 24 1 -0.10 -0.13 -0.12 0.00 0.04 0.00 0.07 0.09 0.03 25 6 -0.05 -0.12 0.03 -0.05 -0.01 0.07 -0.03 0.03 0.06 26 1 -0.21 -0.25 0.10 -0.14 -0.05 0.12 -0.07 0.03 0.08 27 6 0.21 -0.14 -0.07 0.05 -0.05 -0.01 0.00 -0.01 0.00 28 1 0.34 -0.29 -0.21 0.06 -0.11 -0.04 0.00 -0.05 -0.02 29 1 -0.15 0.11 -0.10 -0.09 0.04 -0.02 -0.04 0.01 0.02 30 1 0.03 -0.08 -0.22 0.06 0.05 -0.08 0.04 0.08 -0.06 16 17 18 A A A Frequencies -- 588.4930 664.6730 728.8898 Red. masses -- 2.3575 2.3279 1.2916 Frc consts -- 0.4810 0.6059 0.4043 IR Inten -- 28.1774 0.6880 14.3842 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.09 0.00 -0.10 -0.08 0.08 0.00 0.00 2 6 0.08 -0.04 -0.06 -0.04 0.05 0.08 0.00 -0.03 0.04 3 6 -0.06 0.02 -0.04 0.05 0.08 -0.10 0.02 0.04 -0.02 4 6 -0.08 -0.06 0.17 0.10 -0.06 0.18 0.00 0.01 -0.01 5 1 0.03 -0.02 -0.07 0.08 -0.15 0.22 -0.47 0.52 -0.39 6 6 -0.09 -0.08 0.02 0.02 0.09 0.01 0.00 0.02 -0.01 7 1 -0.18 -0.32 -0.11 0.02 -0.14 -0.06 0.00 -0.01 -0.01 8 1 0.04 0.03 -0.14 0.10 0.19 -0.21 0.02 0.03 -0.03 9 6 0.02 0.03 -0.01 -0.01 0.00 -0.05 -0.01 0.02 -0.02 10 1 0.08 0.04 -0.04 -0.02 -0.27 0.04 -0.04 -0.07 0.03 11 1 -0.03 0.04 0.00 0.04 0.15 0.22 0.03 0.07 0.08 12 6 -0.02 -0.01 -0.01 -0.05 0.03 0.00 -0.02 -0.01 -0.01 13 1 0.06 0.01 -0.10 0.23 -0.08 -0.09 -0.03 -0.01 0.01 14 1 -0.09 -0.07 -0.06 -0.26 -0.18 -0.15 -0.01 0.01 -0.01 15 6 0.00 0.03 0.03 -0.02 0.02 0.03 0.01 -0.02 0.01 16 1 0.00 0.00 0.01 0.09 -0.03 -0.14 -0.03 0.08 0.13 17 1 0.02 0.01 0.06 0.07 -0.10 0.19 -0.09 0.01 -0.10 18 6 0.01 0.07 -0.05 0.00 0.02 -0.04 0.04 -0.03 0.01 19 1 -0.08 0.20 -0.13 -0.04 0.06 -0.09 -0.07 0.20 -0.07 20 1 -0.08 0.02 0.07 0.00 0.01 0.06 -0.16 -0.14 0.16 21 1 0.20 0.19 -0.07 -0.14 -0.12 -0.16 0.15 0.06 0.01 22 6 0.08 0.10 0.02 -0.06 -0.05 0.01 -0.04 -0.07 0.04 23 1 0.06 0.34 -0.03 -0.03 -0.17 0.00 -0.02 0.13 -0.03 24 1 -0.10 0.01 -0.12 0.04 -0.02 0.05 -0.24 -0.13 -0.05 25 6 -0.03 -0.01 0.09 -0.01 -0.02 -0.03 -0.01 0.00 0.00 26 1 -0.31 -0.10 0.24 0.16 0.03 -0.12 0.01 0.03 -0.01 27 6 0.07 -0.05 0.00 -0.02 -0.01 -0.02 -0.01 0.01 -0.02 28 1 0.16 -0.21 -0.12 -0.14 0.12 0.11 -0.08 0.08 0.05 29 1 -0.14 0.04 -0.23 0.05 -0.02 0.16 -0.01 0.03 0.04 30 1 -0.07 0.06 -0.16 0.14 -0.08 0.14 0.07 -0.03 0.07 19 20 21 A A A Frequencies -- 779.1878 809.5639 826.0531 Red. masses -- 1.2561 1.7331 1.6114 Frc consts -- 0.4493 0.6692 0.6478 IR Inten -- 5.9691 18.3513 8.3615 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 0.05 0.00 0.00 0.00 0.03 2 6 0.00 -0.01 -0.02 -0.03 0.08 0.03 -0.06 0.04 -0.02 3 6 -0.01 0.00 -0.01 0.03 -0.01 0.06 -0.02 -0.03 0.06 4 6 -0.01 0.04 -0.01 -0.01 0.02 0.05 -0.02 0.01 -0.09 5 1 0.14 -0.18 0.12 0.09 -0.04 0.12 0.08 -0.06 0.08 6 6 -0.03 0.04 0.00 -0.04 -0.03 -0.05 -0.03 0.01 0.07 7 1 0.03 -0.08 0.00 -0.16 0.14 -0.06 0.14 -0.31 0.06 8 1 0.05 0.10 -0.10 -0.04 -0.11 0.17 0.03 0.14 -0.25 9 6 0.00 0.01 0.02 0.01 -0.05 -0.10 -0.02 0.01 -0.03 10 1 0.05 0.07 -0.02 -0.13 -0.30 0.07 -0.12 -0.14 0.07 11 1 -0.06 -0.02 -0.03 0.23 0.05 0.10 0.17 0.06 0.07 12 6 -0.03 -0.02 0.01 -0.03 -0.07 -0.05 0.03 0.06 0.06 13 1 -0.03 -0.04 0.03 -0.36 0.08 0.05 0.36 -0.07 -0.05 14 1 -0.04 0.03 -0.05 0.18 0.13 0.12 -0.19 -0.08 -0.17 15 6 0.06 -0.05 0.01 0.03 -0.04 0.04 0.02 0.01 -0.04 16 1 -0.10 0.14 0.33 -0.07 0.04 0.20 -0.01 0.01 -0.02 17 1 -0.20 0.03 -0.26 -0.05 0.07 -0.09 -0.04 -0.01 -0.08 18 6 0.08 -0.02 0.00 0.02 0.05 0.00 -0.01 -0.05 0.00 19 1 -0.06 0.39 0.00 0.01 0.10 0.01 0.02 -0.02 0.07 20 1 -0.30 -0.23 0.16 -0.05 0.02 -0.06 -0.04 -0.06 -0.02 21 1 -0.38 -0.18 -0.19 -0.12 0.06 -0.07 -0.12 -0.11 0.00 22 6 -0.01 0.02 -0.03 0.03 0.04 0.02 0.06 -0.03 0.04 23 1 -0.02 -0.13 0.02 0.01 0.10 0.02 -0.03 0.28 0.04 24 1 0.11 0.07 0.07 0.07 0.01 -0.09 -0.09 -0.13 -0.21 25 6 -0.01 0.01 0.00 0.02 -0.02 0.01 0.08 -0.01 0.01 26 1 0.03 -0.03 -0.03 -0.05 0.02 0.06 -0.21 0.01 0.18 27 6 0.00 0.00 0.03 0.03 -0.04 -0.09 0.00 0.01 -0.05 28 1 0.09 -0.07 -0.06 -0.25 0.15 0.17 -0.17 0.08 0.09 29 1 0.01 0.00 0.03 0.00 0.00 -0.04 -0.04 0.03 -0.30 30 1 -0.10 0.03 -0.06 0.38 -0.10 0.18 0.12 -0.07 0.10 22 23 24 A A A Frequencies -- 841.4297 885.9596 908.6541 Red. masses -- 1.7872 1.8159 1.9386 Frc consts -- 0.7455 0.8398 0.9431 IR Inten -- 5.7860 67.3855 7.5946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 0.15 0.04 0.06 0.04 0.00 0.01 2 6 0.05 0.03 0.07 0.03 -0.03 0.00 -0.06 0.07 0.03 3 6 0.03 0.02 0.01 -0.01 -0.01 0.03 0.01 0.04 -0.08 4 6 -0.04 0.01 -0.06 -0.04 0.04 -0.01 0.01 0.01 0.02 5 1 -0.06 0.13 -0.03 -0.04 0.11 -0.09 -0.03 -0.01 0.08 6 6 -0.09 -0.06 0.08 -0.01 -0.07 0.07 -0.04 -0.01 0.08 7 1 0.00 -0.38 0.01 -0.07 -0.17 -0.02 -0.05 -0.25 -0.02 8 1 0.00 0.08 -0.22 0.12 -0.02 0.07 0.17 0.10 -0.05 9 6 0.05 -0.08 -0.02 -0.01 0.05 -0.04 0.03 -0.12 0.08 10 1 0.04 0.02 -0.04 -0.03 -0.14 0.03 0.14 0.27 -0.10 11 1 -0.01 -0.10 -0.08 0.09 0.13 0.13 -0.23 -0.28 -0.26 12 6 0.00 0.03 0.03 -0.01 -0.01 -0.03 -0.05 -0.07 -0.05 13 1 0.18 -0.02 -0.06 -0.07 -0.03 0.05 -0.24 -0.08 0.14 14 1 -0.12 0.00 -0.14 0.08 0.03 0.05 0.09 0.15 -0.01 15 6 0.03 0.01 -0.03 -0.09 0.05 -0.09 -0.02 0.00 -0.07 16 1 -0.04 0.02 0.06 0.10 -0.06 -0.36 0.00 0.00 -0.06 17 1 -0.05 0.04 -0.13 0.13 -0.03 0.16 0.06 0.09 -0.04 18 6 -0.01 -0.01 -0.01 0.01 0.00 0.03 0.01 0.07 0.04 19 1 0.04 0.01 0.09 -0.06 -0.10 -0.13 0.04 -0.06 0.03 20 1 -0.04 -0.02 -0.09 0.12 0.05 0.18 0.14 0.12 0.02 21 1 0.26 0.18 0.14 -0.51 -0.32 -0.23 -0.15 -0.16 -0.04 22 6 -0.02 0.09 -0.02 -0.02 0.04 -0.03 0.06 -0.05 0.07 23 1 0.10 -0.20 -0.07 -0.01 -0.14 0.01 0.06 0.27 -0.04 24 1 0.19 0.19 0.17 0.12 0.11 0.10 -0.18 -0.15 -0.16 25 6 -0.09 -0.01 -0.01 -0.03 -0.01 0.03 0.02 0.02 -0.06 26 1 0.25 0.05 -0.19 0.03 -0.07 -0.02 0.03 0.21 -0.03 27 6 0.03 -0.06 -0.04 0.02 -0.02 0.00 -0.02 0.01 -0.01 28 1 -0.02 0.09 0.03 -0.04 -0.06 0.03 0.10 0.19 -0.06 29 1 0.06 -0.09 0.36 -0.01 0.01 0.10 0.04 -0.08 -0.05 30 1 0.21 -0.04 0.06 0.08 0.00 0.01 -0.06 -0.05 0.02 25 26 27 A A A Frequencies -- 921.0514 930.2652 935.2385 Red. masses -- 1.9246 1.8642 2.3387 Frc consts -- 0.9620 0.9505 1.2052 IR Inten -- 6.4624 13.9161 3.7691 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.07 0.01 -0.02 0.01 -0.02 -0.02 2 6 -0.01 0.02 0.01 0.01 0.00 0.04 0.02 -0.05 -0.14 3 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 -0.02 -0.03 0.02 4 6 -0.03 0.01 0.03 0.02 -0.02 -0.01 0.01 -0.01 -0.02 5 1 -0.04 0.01 0.01 -0.08 0.15 -0.07 0.12 -0.21 -0.01 6 6 -0.01 -0.05 -0.08 -0.11 0.07 -0.02 0.00 0.07 -0.01 7 1 -0.18 0.20 -0.09 -0.20 -0.16 -0.15 0.02 -0.01 -0.01 8 1 -0.18 -0.18 0.12 -0.03 0.14 -0.20 0.05 0.10 -0.07 9 6 0.03 -0.06 0.05 -0.02 -0.01 -0.03 0.08 0.16 0.03 10 1 0.09 0.17 -0.06 0.02 -0.11 -0.02 0.01 0.17 0.05 11 1 -0.12 -0.14 -0.14 0.01 0.03 0.04 0.18 0.16 0.07 12 6 0.09 0.10 0.03 0.12 0.01 -0.01 0.02 -0.02 0.00 13 1 0.25 0.19 -0.23 0.00 0.03 0.02 -0.04 -0.06 0.09 14 1 -0.04 -0.15 0.06 0.12 0.19 -0.10 0.05 0.08 -0.03 15 6 -0.01 0.02 0.10 0.05 -0.08 0.10 0.01 -0.03 0.01 16 1 0.02 -0.05 -0.03 -0.22 -0.20 0.28 -0.06 -0.05 0.09 17 1 -0.02 -0.12 0.14 0.06 0.21 -0.09 0.03 0.08 -0.05 18 6 -0.04 -0.11 -0.06 -0.12 0.02 0.01 -0.02 0.02 0.03 19 1 -0.13 -0.02 -0.18 -0.03 -0.39 -0.06 0.01 -0.12 0.01 20 1 -0.14 -0.15 -0.01 0.17 0.17 -0.25 0.09 0.08 -0.03 21 1 -0.38 -0.03 -0.22 -0.16 -0.24 -0.05 0.02 -0.13 0.03 22 6 0.04 0.02 0.05 -0.01 -0.01 -0.03 0.04 -0.03 0.06 23 1 0.06 0.16 -0.03 0.02 -0.08 -0.03 0.03 0.22 0.00 24 1 -0.07 -0.02 -0.03 0.02 0.01 0.02 -0.08 -0.11 -0.12 25 6 -0.03 0.00 -0.04 0.02 0.01 0.01 -0.17 -0.07 0.05 26 1 0.08 0.18 -0.06 -0.02 -0.10 0.00 0.16 0.27 -0.08 27 6 0.01 -0.03 -0.04 -0.01 0.03 0.05 -0.04 0.00 -0.06 28 1 0.04 0.19 -0.01 0.03 -0.14 -0.03 -0.04 0.27 0.04 29 1 0.04 -0.09 0.10 -0.01 0.04 -0.07 0.03 -0.30 0.45 30 1 0.09 -0.12 0.08 -0.10 0.12 -0.10 0.09 -0.16 0.15 28 29 30 A A A Frequencies -- 961.1978 1021.1127 1032.9395 Red. masses -- 2.1445 1.8499 2.0855 Frc consts -- 1.1674 1.1364 1.3110 IR Inten -- 11.6177 5.8671 4.3013 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.03 -0.05 -0.05 -0.07 -0.04 -0.04 0.00 2 6 0.01 -0.08 -0.02 0.00 0.01 -0.01 -0.07 0.00 0.10 3 6 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.05 -0.06 0.00 4 6 0.00 -0.01 -0.01 -0.02 0.05 -0.08 -0.05 0.00 -0.02 5 1 -0.16 -0.11 -0.04 0.10 -0.09 0.07 -0.24 0.04 0.02 6 6 0.01 0.07 -0.01 -0.01 0.05 0.09 -0.02 0.09 -0.05 7 1 0.03 0.02 -0.01 -0.27 -0.21 -0.17 -0.14 0.05 -0.12 8 1 0.05 0.09 -0.05 0.47 0.19 0.11 0.11 0.09 0.01 9 6 -0.05 0.04 0.09 -0.01 -0.01 0.01 0.06 0.02 -0.05 10 1 -0.13 0.20 0.08 -0.06 0.04 0.03 0.18 -0.12 -0.08 11 1 -0.29 0.04 0.08 0.03 -0.03 -0.03 0.26 -0.01 -0.06 12 6 0.03 -0.01 0.00 0.03 0.00 -0.09 0.08 -0.03 0.04 13 1 -0.02 -0.07 0.09 -0.19 0.16 -0.07 0.07 -0.16 0.19 14 1 0.04 0.06 -0.02 0.21 0.11 0.12 0.07 -0.01 0.05 15 6 0.00 -0.03 0.01 -0.01 0.06 0.12 -0.07 -0.02 -0.01 16 1 -0.04 -0.06 0.04 0.17 0.16 -0.03 -0.07 -0.18 -0.11 17 1 0.04 0.05 -0.01 0.09 0.00 0.20 0.05 -0.06 0.12 18 6 -0.01 0.01 0.02 0.00 -0.13 0.00 0.08 0.02 0.01 19 1 -0.01 -0.08 -0.03 -0.15 -0.03 -0.22 -0.04 0.14 -0.09 20 1 0.08 0.06 0.05 -0.01 -0.12 0.28 0.03 -0.03 0.28 21 1 0.09 -0.08 0.05 0.17 0.13 0.00 0.09 0.08 0.04 22 6 -0.06 0.13 0.05 -0.01 -0.02 -0.01 0.05 0.12 0.01 23 1 -0.13 -0.04 0.15 -0.03 -0.03 0.01 0.07 0.04 -0.03 24 1 -0.06 0.21 0.32 0.01 -0.02 -0.03 0.18 0.09 -0.03 25 6 0.09 0.05 -0.08 0.00 0.00 0.02 0.02 -0.08 -0.06 26 1 -0.08 0.02 0.05 -0.02 -0.03 0.02 0.01 0.03 -0.02 27 6 0.05 -0.15 -0.08 0.00 0.01 -0.01 -0.05 0.02 0.03 28 1 -0.09 0.15 0.08 -0.05 -0.01 0.02 0.12 0.01 -0.08 29 1 -0.01 0.19 -0.19 -0.02 0.08 0.01 0.09 -0.47 -0.16 30 1 0.08 -0.49 0.26 0.05 0.05 -0.01 -0.22 -0.09 -0.01 31 32 33 A A A Frequencies -- 1037.3731 1057.3529 1076.9683 Red. masses -- 2.0534 1.7767 1.1614 Frc consts -- 1.3020 1.1703 0.7937 IR Inten -- 4.7169 0.7337 10.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.02 2 6 -0.04 -0.03 0.04 0.05 -0.05 0.05 0.00 0.00 0.02 3 6 0.03 -0.05 -0.02 0.00 0.03 -0.08 -0.05 0.00 0.00 4 6 0.04 0.00 0.02 0.01 0.00 0.01 -0.02 0.00 0.02 5 1 -0.25 -0.03 -0.03 -0.04 0.03 -0.03 -0.01 0.04 0.00 6 6 0.05 -0.07 0.08 -0.01 -0.02 0.00 0.01 0.01 0.00 7 1 0.14 -0.06 0.11 -0.05 -0.02 -0.03 0.55 0.08 0.34 8 1 0.09 -0.03 0.07 -0.03 -0.02 0.01 -0.28 0.01 -0.23 9 6 0.05 0.07 -0.03 0.07 0.00 0.08 0.00 -0.02 0.00 10 1 0.11 -0.07 -0.04 -0.16 0.31 0.09 0.01 0.00 -0.01 11 1 0.14 0.08 0.04 0.27 -0.19 -0.27 0.04 -0.04 -0.05 12 6 -0.10 0.02 -0.07 0.00 0.01 0.00 0.00 -0.03 -0.02 13 1 -0.15 0.21 -0.22 0.01 0.01 -0.02 -0.08 -0.01 0.03 14 1 -0.03 0.01 0.01 -0.02 -0.01 -0.01 0.05 0.14 -0.08 15 6 0.09 0.05 0.04 0.00 -0.01 0.00 0.04 0.03 0.02 16 1 0.15 0.30 0.12 -0.02 -0.03 0.00 0.00 0.00 0.03 17 1 -0.05 0.05 -0.09 -0.02 -0.01 -0.01 0.15 0.21 -0.01 18 6 -0.10 -0.05 -0.02 0.00 0.02 -0.01 -0.02 -0.05 0.01 19 1 0.05 -0.12 0.14 0.01 0.00 0.01 -0.18 -0.10 -0.29 20 1 -0.07 -0.02 -0.31 -0.01 0.01 -0.06 0.17 0.06 0.31 21 1 -0.08 -0.02 -0.06 -0.01 -0.01 0.00 -0.07 0.18 -0.15 22 6 0.00 0.08 0.03 -0.07 0.00 -0.08 0.01 0.01 -0.01 23 1 -0.03 0.03 0.06 -0.30 -0.18 0.25 0.03 0.00 -0.03 24 1 0.02 0.08 0.08 0.39 0.00 -0.24 0.08 0.01 -0.04 25 6 0.03 -0.05 -0.06 0.05 -0.06 0.10 0.00 -0.01 0.01 26 1 -0.02 0.04 0.00 -0.20 0.00 0.22 0.01 -0.01 0.00 27 6 -0.06 0.00 0.04 -0.08 0.06 -0.08 0.01 0.01 -0.01 28 1 0.10 0.02 -0.07 -0.21 0.16 0.08 -0.01 0.01 0.00 29 1 0.06 -0.35 -0.16 -0.03 -0.09 -0.16 0.00 -0.02 0.01 30 1 -0.31 -0.22 0.05 0.08 -0.01 0.07 0.07 0.05 -0.02 34 35 36 A A A Frequencies -- 1094.3803 1104.3487 1108.4221 Red. masses -- 1.9058 1.1387 1.5286 Frc consts -- 1.3448 0.8182 1.1065 IR Inten -- 1.4498 6.3044 6.2132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.10 -0.01 0.01 0.03 0.03 -0.02 -0.01 2 6 0.02 0.00 -0.06 -0.02 0.02 -0.03 0.00 -0.01 0.01 3 6 0.15 0.00 0.02 0.02 0.01 -0.04 -0.04 -0.01 -0.01 4 6 0.08 0.02 -0.01 0.02 0.00 0.01 0.00 -0.02 0.01 5 1 0.04 -0.14 0.04 -0.07 -0.11 0.03 -0.02 0.08 -0.04 6 6 -0.09 -0.04 0.02 -0.02 -0.01 0.01 -0.05 0.08 -0.01 7 1 0.02 -0.17 0.03 0.00 -0.04 0.00 0.20 -0.02 0.12 8 1 -0.34 -0.02 -0.24 -0.09 -0.01 -0.05 0.01 0.11 -0.09 9 6 0.03 0.03 -0.03 0.03 0.02 0.02 -0.01 0.00 0.01 10 1 0.09 -0.07 -0.04 -0.36 0.15 0.19 0.00 0.02 0.00 11 1 -0.17 0.12 0.14 0.45 -0.14 -0.22 -0.02 0.00 0.00 12 6 0.05 -0.03 -0.03 0.01 0.00 -0.01 0.03 -0.10 0.02 13 1 -0.09 0.11 -0.09 -0.02 0.02 -0.02 -0.16 0.14 -0.09 14 1 0.09 0.05 -0.01 0.01 0.01 -0.01 0.15 -0.14 0.25 15 6 -0.06 0.02 0.01 -0.01 0.00 0.00 -0.01 0.12 0.01 16 1 -0.14 -0.28 -0.11 -0.03 -0.06 -0.03 -0.09 -0.22 -0.15 17 1 0.10 0.08 0.10 0.02 0.02 0.02 0.16 0.14 0.14 18 6 0.06 0.01 -0.05 0.02 0.01 -0.01 0.00 -0.06 -0.05 19 1 -0.08 0.14 -0.18 -0.02 0.04 -0.04 0.28 0.18 0.52 20 1 -0.07 -0.06 0.05 -0.01 -0.01 0.00 -0.21 -0.16 -0.30 21 1 0.00 0.29 -0.02 -0.03 0.04 -0.01 -0.04 -0.06 -0.04 22 6 -0.06 -0.04 0.02 0.00 0.01 0.04 0.02 0.00 -0.01 23 1 -0.25 -0.01 0.23 0.24 -0.03 -0.23 0.05 0.01 -0.05 24 1 -0.08 -0.04 0.00 -0.33 0.05 0.32 0.05 0.00 -0.03 25 6 0.02 0.02 -0.02 0.01 -0.02 -0.02 -0.01 0.00 0.01 26 1 -0.07 0.15 0.07 0.05 -0.29 -0.09 0.02 -0.03 -0.01 27 6 -0.05 -0.01 0.04 -0.03 0.00 0.02 0.01 0.00 -0.01 28 1 0.09 0.08 -0.05 -0.15 -0.19 0.07 -0.03 0.00 0.02 29 1 0.00 -0.05 -0.07 -0.01 0.08 0.00 -0.01 0.06 0.03 30 1 -0.25 -0.19 0.06 -0.06 -0.01 -0.01 0.07 0.03 -0.01 37 38 39 A A A Frequencies -- 1121.3159 1145.7187 1151.3565 Red. masses -- 1.1833 1.5573 1.2329 Frc consts -- 0.8766 1.2045 0.9629 IR Inten -- 3.2992 1.0731 1.1350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 -0.01 0.04 2 6 0.02 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 3 6 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.01 5 1 -0.11 -0.07 0.01 0.07 0.01 0.01 -0.03 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 0.01 -0.05 -0.02 0.03 0.04 7 1 -0.01 -0.01 -0.01 -0.08 0.02 -0.05 0.20 -0.04 0.14 8 1 -0.01 -0.01 0.00 0.28 -0.01 0.27 -0.03 0.09 -0.11 9 6 -0.07 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 10 1 -0.15 -0.05 0.04 -0.01 -0.02 0.00 0.00 0.01 0.00 11 1 0.19 -0.06 -0.09 0.07 -0.02 -0.03 -0.03 0.01 0.01 12 6 0.00 0.00 0.00 -0.06 -0.04 0.12 0.04 0.01 -0.05 13 1 0.00 0.00 -0.01 0.01 0.28 -0.31 -0.10 0.39 -0.39 14 1 0.00 0.00 0.00 -0.12 -0.26 0.17 0.11 -0.27 0.30 15 6 0.00 0.00 0.00 0.11 0.03 -0.08 -0.02 -0.06 -0.02 16 1 0.00 0.00 0.00 -0.21 -0.28 0.06 0.03 0.04 0.00 17 1 0.00 0.00 0.00 0.06 0.15 -0.18 -0.21 -0.29 -0.04 18 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 0.02 0.07 -0.02 19 1 0.00 0.00 0.00 -0.04 -0.06 -0.06 -0.10 -0.03 -0.24 20 1 0.00 0.00 0.01 0.29 0.15 0.39 0.01 0.04 0.00 21 1 0.01 0.00 0.00 0.00 0.04 -0.02 0.10 -0.32 0.27 22 6 0.01 0.02 0.05 -0.02 -0.01 0.00 0.01 0.01 0.00 23 1 -0.09 0.12 0.14 -0.03 -0.02 0.02 0.03 0.02 -0.02 24 1 0.29 -0.07 -0.31 -0.08 0.01 0.07 0.05 0.00 -0.04 25 6 -0.02 -0.04 -0.03 0.01 0.01 0.00 0.00 -0.01 -0.01 26 1 0.11 -0.30 -0.16 -0.03 0.05 0.03 0.02 -0.03 -0.03 27 6 0.04 0.04 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 28 1 0.24 0.20 -0.11 0.05 0.04 -0.02 -0.02 -0.03 0.01 29 1 -0.07 0.46 0.22 0.00 -0.02 -0.01 0.00 -0.01 0.00 30 1 -0.29 -0.27 0.07 -0.09 -0.09 0.03 0.07 0.07 -0.03 40 41 42 A A A Frequencies -- 1161.0443 1166.1771 1174.7314 Red. masses -- 1.2589 1.4879 1.3567 Frc consts -- 0.9999 1.1922 1.1031 IR Inten -- 1.8079 1.0347 0.7112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.00 0.03 -0.04 -0.01 0.00 0.03 2 6 -0.03 -0.03 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 3 6 0.02 -0.02 0.00 0.05 0.00 -0.01 0.00 -0.04 0.01 4 6 0.01 0.00 -0.01 0.02 0.01 0.00 0.01 -0.01 0.00 5 1 -0.25 -0.18 0.03 -0.16 -0.15 0.02 -0.05 0.00 -0.01 6 6 0.04 -0.02 0.02 -0.08 0.02 -0.04 0.00 0.00 0.00 7 1 -0.04 0.02 -0.03 -0.08 -0.08 -0.06 -0.03 0.00 -0.02 8 1 0.12 -0.01 0.08 -0.19 -0.02 -0.07 0.03 0.00 0.02 9 6 0.00 0.02 0.04 0.03 0.02 0.02 0.06 0.02 0.03 10 1 -0.05 0.10 0.04 -0.05 0.06 0.04 0.53 -0.05 -0.23 11 1 -0.20 0.07 0.11 -0.12 0.05 0.06 -0.24 0.05 0.08 12 6 -0.05 0.04 -0.02 0.05 -0.08 0.07 -0.01 -0.01 0.01 13 1 0.00 0.05 -0.07 0.01 -0.08 0.09 0.00 -0.02 0.02 14 1 -0.08 0.08 -0.10 0.07 -0.16 0.16 0.00 0.02 -0.02 15 6 0.00 -0.01 0.01 0.03 0.03 -0.04 0.01 0.02 0.00 16 1 -0.22 -0.32 0.02 0.30 0.44 -0.02 0.01 0.02 0.00 17 1 0.13 0.23 -0.03 -0.17 -0.29 0.00 -0.02 -0.03 -0.01 18 6 0.02 0.00 -0.03 -0.05 -0.01 0.05 -0.01 0.00 -0.02 19 1 -0.01 0.04 -0.04 0.00 -0.08 0.07 -0.04 0.02 -0.08 20 1 -0.01 -0.02 0.00 0.11 0.08 0.11 0.03 0.02 0.01 21 1 0.01 0.03 0.02 -0.07 0.19 -0.16 -0.02 0.03 0.00 22 6 0.03 0.03 0.04 0.00 0.01 0.04 0.01 0.01 0.00 23 1 -0.09 0.10 0.14 -0.14 0.07 0.17 0.25 -0.04 -0.25 24 1 0.17 -0.05 -0.21 0.06 -0.04 -0.12 0.02 0.02 0.03 25 6 -0.02 -0.02 -0.07 -0.01 0.00 -0.06 0.03 -0.03 0.05 26 1 0.11 -0.17 -0.17 0.06 -0.12 -0.12 -0.01 -0.38 -0.01 27 6 0.01 0.01 0.00 -0.02 0.00 0.01 -0.10 0.03 -0.08 28 1 -0.22 -0.26 0.10 -0.17 -0.21 0.07 -0.25 0.04 0.06 29 1 0.01 -0.03 -0.01 0.00 0.00 -0.01 -0.09 0.41 0.06 30 1 0.26 0.36 -0.14 0.12 0.21 -0.09 -0.08 -0.13 0.07 43 44 45 A A A Frequencies -- 1182.4259 1200.8034 1212.5522 Red. masses -- 2.0694 1.6073 1.3917 Frc consts -- 1.7047 1.3655 1.2056 IR Inten -- 0.0537 0.4437 2.1807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.15 0.00 -0.01 -0.02 -0.01 -0.01 0.04 2 6 0.00 -0.01 0.01 0.03 0.02 0.02 -0.05 -0.02 0.03 3 6 -0.01 -0.01 -0.01 -0.04 0.01 0.00 0.01 -0.06 -0.04 4 6 0.01 -0.04 0.00 -0.03 0.00 0.01 0.03 -0.03 -0.02 5 1 0.02 0.05 -0.02 0.26 0.22 -0.03 -0.22 -0.08 0.00 6 6 -0.02 0.02 -0.04 0.01 0.00 0.00 0.02 0.01 0.02 7 1 -0.01 -0.01 -0.03 0.10 0.05 0.07 -0.09 -0.03 -0.06 8 1 0.13 0.00 0.11 0.08 0.02 0.02 0.00 0.03 -0.03 9 6 -0.02 0.00 0.00 0.10 0.01 -0.01 0.00 0.04 0.01 10 1 -0.12 0.03 0.05 0.20 -0.11 -0.05 -0.21 0.07 0.11 11 1 0.03 0.00 0.00 0.29 -0.11 -0.17 -0.01 0.04 0.05 12 6 -0.02 -0.09 0.04 0.00 0.02 -0.01 -0.01 0.00 -0.01 13 1 -0.02 -0.26 0.27 0.01 0.01 -0.01 -0.02 0.02 -0.01 14 1 0.00 0.26 -0.22 0.01 0.03 -0.02 0.01 -0.07 0.07 15 6 0.08 0.14 0.03 -0.01 -0.01 0.01 0.01 -0.01 0.00 16 1 0.11 0.12 -0.04 -0.01 -0.02 0.01 -0.01 -0.01 0.01 17 1 -0.15 -0.17 0.01 0.01 0.01 0.01 -0.05 -0.05 -0.03 18 6 -0.04 0.00 -0.18 0.01 0.00 0.01 -0.01 0.02 -0.01 19 1 -0.20 0.10 -0.41 0.01 -0.01 0.01 -0.02 0.03 0.00 20 1 0.03 0.05 -0.16 -0.03 -0.02 -0.01 0.06 0.06 0.01 21 1 0.07 -0.36 0.35 0.02 -0.10 0.04 -0.09 0.30 -0.18 22 6 0.01 0.00 -0.01 0.02 -0.03 0.00 0.03 -0.02 -0.06 23 1 -0.03 0.02 0.03 -0.25 0.16 0.26 0.31 0.00 -0.37 24 1 0.03 -0.01 -0.03 0.09 -0.04 -0.11 0.32 -0.03 -0.25 25 6 -0.01 0.02 -0.01 -0.03 0.11 -0.07 -0.01 0.08 0.03 26 1 0.01 0.08 0.00 0.02 0.12 -0.08 -0.04 0.42 0.11 27 6 0.02 -0.01 0.02 -0.07 -0.11 0.05 0.02 -0.05 0.03 28 1 0.03 -0.02 0.00 -0.29 -0.44 0.13 -0.06 -0.12 0.06 29 1 0.01 -0.03 0.01 -0.04 0.26 0.08 -0.03 0.17 0.05 30 1 0.02 0.02 -0.01 -0.14 -0.15 0.04 -0.10 -0.13 0.05 46 47 48 A A A Frequencies -- 1229.6581 1236.3778 1243.3631 Red. masses -- 1.1501 1.3962 1.2755 Frc consts -- 1.0246 1.2575 1.1618 IR Inten -- 2.2534 5.1160 0.6837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.04 -0.01 0.06 -0.09 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 4 6 0.00 0.02 0.02 0.01 0.08 0.05 0.00 -0.04 0.00 5 1 -0.08 -0.07 0.02 -0.23 -0.20 0.04 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 -0.06 -0.04 -0.05 -0.07 0.02 -0.06 7 1 -0.16 -0.04 -0.10 0.20 -0.07 0.10 0.32 -0.10 0.15 8 1 -0.23 -0.05 -0.06 0.03 -0.11 0.18 0.39 -0.01 0.36 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 0.00 -0.02 0.01 0.01 0.00 0.00 -0.07 0.03 0.02 11 1 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.04 0.02 0.03 12 6 -0.03 -0.01 0.04 0.03 -0.02 0.03 0.02 0.00 0.04 13 1 0.02 -0.09 0.10 0.02 0.12 -0.14 0.05 0.09 -0.10 14 1 -0.02 -0.27 0.24 -0.04 0.34 -0.35 -0.02 0.09 -0.08 15 6 0.01 0.01 -0.03 -0.04 0.01 0.01 -0.03 -0.02 -0.02 16 1 0.10 0.14 -0.02 -0.04 -0.05 -0.01 0.11 0.14 -0.05 17 1 0.33 0.47 -0.04 -0.06 -0.15 0.10 0.07 0.12 -0.01 18 6 0.04 -0.03 0.04 0.02 -0.04 0.03 0.03 0.05 0.06 19 1 -0.13 -0.10 -0.30 0.09 -0.03 0.15 -0.12 -0.20 -0.28 20 1 -0.17 -0.14 -0.17 -0.02 -0.06 0.20 -0.29 -0.14 -0.36 21 1 0.09 -0.30 0.22 0.13 -0.36 0.23 -0.06 0.24 -0.16 22 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 23 1 0.07 -0.02 -0.08 0.16 -0.05 -0.19 0.00 -0.04 0.01 24 1 0.06 -0.01 -0.06 0.11 -0.02 -0.11 -0.04 -0.02 -0.02 25 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 26 1 -0.01 0.10 0.03 -0.04 0.23 0.07 0.01 -0.04 -0.01 27 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 28 1 -0.03 -0.05 0.02 -0.06 -0.10 0.04 0.03 0.06 -0.01 29 1 -0.01 0.04 0.00 -0.01 0.06 0.00 0.00 0.00 -0.01 30 1 -0.02 -0.03 0.01 -0.04 -0.03 0.01 0.00 0.01 -0.01 49 50 51 A A A Frequencies -- 1255.7301 1260.5332 1267.2046 Red. masses -- 1.5621 1.2283 1.1090 Frc consts -- 1.4513 1.1499 1.0493 IR Inten -- 4.0606 44.9393 18.2409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 2 6 -0.06 -0.02 0.03 0.03 0.01 -0.02 -0.01 0.00 0.01 3 6 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 0.08 0.09 -0.01 0.00 -0.02 0.00 0.05 0.05 0.00 6 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 1 0.01 -0.06 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 8 1 -0.07 -0.05 0.04 0.03 0.01 0.00 -0.01 0.00 -0.02 9 6 0.09 0.01 -0.04 -0.04 -0.02 0.01 -0.02 -0.08 -0.03 10 1 -0.35 0.09 0.16 0.14 0.06 -0.10 0.07 0.65 -0.23 11 1 -0.22 0.09 0.11 0.13 0.01 0.04 0.34 0.28 0.53 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 -0.01 0.05 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 17 1 0.02 0.00 0.02 0.00 0.01 -0.01 0.01 0.02 -0.01 18 6 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.02 0.00 0.04 -0.01 -0.03 -0.04 0.00 0.01 0.00 20 1 0.01 -0.01 0.10 -0.04 -0.01 -0.04 0.01 0.00 0.01 21 1 0.03 -0.13 0.08 -0.01 0.06 -0.04 0.01 -0.02 0.02 22 6 0.05 -0.05 -0.05 -0.08 -0.07 0.01 0.02 0.01 0.00 23 1 -0.05 0.36 -0.01 -0.02 0.64 -0.14 -0.01 -0.07 0.04 24 1 0.23 0.10 0.19 0.44 0.23 0.45 -0.06 -0.02 -0.05 25 6 0.00 0.10 0.05 0.01 -0.05 -0.03 0.00 0.01 0.01 26 1 0.06 -0.44 -0.11 -0.03 0.11 0.03 0.08 0.01 -0.05 27 6 -0.07 -0.07 0.02 0.03 0.03 -0.01 -0.01 -0.01 0.01 28 1 0.20 0.39 -0.08 -0.10 -0.08 0.05 0.01 -0.04 -0.02 29 1 0.01 -0.08 -0.06 0.01 -0.03 -0.01 -0.04 0.05 -0.07 30 1 0.02 0.09 -0.05 -0.03 0.03 -0.04 -0.02 -0.04 0.03 52 53 54 A A A Frequencies -- 1276.5031 1281.5999 1285.3614 Red. masses -- 1.1053 1.1415 1.1262 Frc consts -- 1.0612 1.1047 1.0963 IR Inten -- 11.4752 25.9161 21.2451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 4 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.04 -0.04 0.01 -0.06 -0.05 0.01 -0.04 -0.05 0.01 6 6 -0.01 -0.05 0.01 -0.02 -0.06 0.02 0.01 0.00 0.00 7 1 -0.08 0.36 0.06 -0.12 0.52 0.09 -0.08 0.15 -0.01 8 1 0.18 0.15 -0.27 0.28 0.23 -0.39 -0.01 0.06 -0.16 9 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 10 1 -0.03 -0.01 0.02 -0.04 0.00 0.02 -0.02 0.00 0.01 11 1 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 12 6 0.04 -0.01 0.02 0.01 -0.02 0.03 -0.07 -0.04 0.00 13 1 -0.27 0.07 0.13 -0.02 0.08 -0.06 0.47 -0.15 -0.21 14 1 -0.20 -0.16 -0.17 -0.03 0.04 -0.09 0.36 0.33 0.28 15 6 0.01 0.01 0.05 -0.01 0.01 -0.07 0.02 0.03 0.00 16 1 0.22 -0.14 -0.36 -0.17 0.17 0.30 -0.03 -0.10 -0.02 17 1 -0.26 0.14 -0.33 0.25 -0.13 0.31 -0.09 -0.06 -0.03 18 6 0.01 0.03 -0.01 0.00 -0.02 0.02 0.01 0.04 -0.01 19 1 0.08 -0.25 0.01 -0.08 0.12 -0.07 0.09 -0.35 -0.01 20 1 -0.19 -0.10 0.13 0.06 0.03 -0.18 -0.27 -0.14 0.14 21 1 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 24 1 0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 26 1 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.08 0.04 -0.04 27 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 28 1 0.02 0.02 -0.01 0.04 0.03 -0.02 0.09 -0.06 -0.08 29 1 0.00 0.01 0.00 0.00 0.01 -0.01 -0.04 0.04 -0.10 30 1 0.01 0.01 0.00 0.02 0.02 0.00 0.09 -0.02 0.08 55 56 57 A A A Frequencies -- 1287.4249 1288.8152 1292.7951 Red. masses -- 1.1387 1.1608 1.2594 Frc consts -- 1.1120 1.1361 1.2402 IR Inten -- 11.1792 35.1013 29.9367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 2 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 3 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.01 4 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 5 1 0.07 0.07 -0.01 0.07 0.07 -0.01 0.03 0.03 0.00 6 6 0.02 0.01 0.01 0.02 0.00 0.01 -0.01 -0.02 0.00 7 1 -0.05 -0.11 -0.06 -0.08 -0.03 -0.06 -0.05 0.09 0.00 8 1 -0.10 -0.05 0.04 -0.09 -0.02 -0.03 0.04 0.04 -0.07 9 6 -0.02 0.01 0.02 -0.03 0.00 0.01 -0.03 0.02 0.02 10 1 0.02 -0.06 0.01 0.07 0.03 -0.04 0.07 -0.07 -0.01 11 1 -0.02 -0.03 -0.06 0.06 0.01 0.02 0.01 -0.04 -0.06 12 6 0.02 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.02 0.02 13 1 -0.25 0.10 0.07 -0.08 0.05 -0.01 0.13 0.04 -0.13 14 1 -0.18 -0.11 -0.18 -0.05 0.01 -0.08 0.08 0.15 0.00 15 6 0.01 0.02 -0.03 0.02 0.03 -0.03 -0.02 -0.01 0.01 16 1 -0.13 0.05 0.18 -0.13 0.02 0.16 0.12 -0.02 -0.17 17 1 0.11 -0.11 0.17 0.08 -0.12 0.15 -0.09 0.10 -0.14 18 6 0.00 0.03 -0.02 0.01 0.03 -0.02 0.01 -0.02 0.03 19 1 0.07 -0.27 -0.01 0.09 -0.36 -0.01 -0.08 0.23 -0.03 20 1 -0.20 -0.12 0.13 -0.27 -0.15 0.17 0.15 0.08 -0.13 21 1 0.00 0.04 -0.02 0.00 0.03 -0.02 0.00 -0.01 0.01 22 6 0.02 0.00 -0.01 0.02 0.01 -0.01 0.03 0.00 -0.03 23 1 -0.04 0.04 0.05 -0.02 -0.04 0.04 -0.07 0.01 0.08 24 1 -0.01 0.02 0.05 -0.06 -0.01 -0.02 -0.05 0.01 0.05 25 6 -0.03 -0.01 0.05 -0.01 0.02 -0.01 -0.05 0.00 0.07 26 1 0.37 0.09 -0.22 -0.16 -0.11 0.08 0.40 0.06 -0.24 27 6 0.00 0.03 -0.02 0.07 -0.02 -0.01 0.08 -0.01 -0.02 28 1 0.10 -0.22 -0.12 -0.31 0.26 0.28 -0.27 0.15 0.24 29 1 -0.14 0.04 -0.38 0.09 -0.12 0.20 -0.13 -0.05 -0.39 30 1 0.15 -0.14 0.20 -0.34 0.09 -0.30 -0.30 -0.03 -0.18 58 59 60 A A A Frequencies -- 1300.6086 1308.4282 1317.6838 Red. masses -- 1.4723 1.4796 1.5831 Frc consts -- 1.4674 1.4924 1.6195 IR Inten -- 1.6923 6.9985 18.0571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.01 0.00 0.01 0.00 0.01 0.03 2 6 -0.05 -0.03 0.03 0.03 0.03 -0.01 -0.02 0.00 0.01 3 6 0.00 -0.05 -0.04 0.01 0.04 0.03 0.05 -0.01 -0.02 4 6 0.06 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.02 5 1 0.19 0.20 -0.04 -0.51 -0.40 0.08 -0.02 -0.02 0.01 6 6 0.02 0.00 0.01 0.00 0.01 0.00 -0.09 -0.05 -0.03 7 1 -0.19 0.02 -0.11 0.02 -0.04 0.00 0.18 0.11 0.16 8 1 -0.10 0.00 -0.10 -0.01 -0.01 0.03 0.25 0.05 0.04 9 6 -0.06 0.02 0.04 -0.08 0.02 0.03 -0.01 -0.02 0.01 10 1 0.04 0.01 -0.02 0.36 -0.08 -0.18 -0.07 0.03 0.04 11 1 -0.01 -0.01 -0.02 0.36 -0.08 -0.11 -0.15 0.02 0.04 12 6 -0.01 -0.06 0.06 0.00 0.00 -0.01 0.01 0.06 -0.04 13 1 0.02 0.20 -0.25 -0.02 -0.02 0.04 0.13 -0.21 0.16 14 1 0.00 0.24 -0.19 -0.01 -0.04 0.01 0.06 -0.14 0.22 15 6 -0.02 0.01 -0.01 0.01 0.01 0.00 -0.02 -0.06 0.02 16 1 0.07 -0.03 -0.14 -0.03 -0.04 0.00 0.09 0.22 0.08 17 1 -0.08 0.03 -0.08 -0.03 -0.04 0.00 0.18 0.18 0.04 18 6 0.02 -0.01 0.05 0.00 0.00 0.00 -0.02 0.01 -0.09 19 1 -0.08 0.07 -0.09 -0.01 0.00 -0.01 0.14 -0.04 0.18 20 1 0.02 0.00 -0.12 0.00 0.00 -0.03 0.03 0.01 0.27 21 1 -0.01 0.04 -0.02 0.01 0.01 0.00 0.02 -0.06 0.07 22 6 0.05 0.00 -0.03 0.03 -0.06 -0.06 0.03 -0.02 -0.03 23 1 -0.05 0.06 0.07 -0.07 0.00 0.06 -0.05 0.04 0.05 24 1 -0.02 0.01 0.04 -0.04 -0.02 0.00 -0.02 0.00 0.04 25 6 -0.02 0.04 -0.02 -0.02 0.12 0.04 -0.03 0.04 0.02 26 1 -0.24 -0.21 0.09 -0.03 -0.27 -0.03 -0.05 -0.17 -0.01 27 6 0.03 0.06 -0.03 -0.01 -0.07 -0.01 0.06 0.08 -0.04 28 1 0.04 -0.34 -0.12 0.11 0.07 -0.08 -0.15 -0.28 0.03 29 1 0.13 -0.19 0.31 0.06 -0.24 -0.01 0.07 -0.24 0.07 30 1 0.14 -0.22 0.26 0.16 -0.01 0.06 -0.15 -0.31 0.17 61 62 63 A A A Frequencies -- 1330.5278 1340.1213 1353.0107 Red. masses -- 1.5228 1.6774 2.1168 Frc consts -- 1.5883 1.7749 2.2831 IR Inten -- 11.3984 11.4456 10.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 -0.01 0.02 -0.01 0.04 -0.05 0.03 2 6 0.01 0.01 0.00 -0.05 0.01 0.05 0.06 0.05 -0.02 3 6 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.06 0.08 0.07 4 6 -0.03 0.01 0.01 0.01 -0.01 0.01 -0.11 -0.03 -0.01 5 1 -0.04 -0.06 0.02 -0.27 -0.15 0.05 -0.37 -0.30 0.07 6 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.11 0.08 0.02 7 1 0.08 0.00 0.05 0.03 0.01 0.02 -0.10 -0.05 -0.11 8 1 0.02 0.00 0.02 0.05 0.01 0.01 -0.19 -0.03 -0.03 9 6 0.04 -0.04 -0.02 0.00 0.01 0.00 0.12 -0.09 -0.07 10 1 -0.12 0.03 0.06 -0.03 0.00 0.01 -0.20 0.04 0.08 11 1 -0.17 0.03 0.06 -0.02 0.01 0.01 -0.25 0.04 0.09 12 6 -0.01 0.03 -0.06 0.00 0.01 -0.01 0.01 -0.05 0.05 13 1 -0.05 -0.19 0.24 0.01 -0.04 0.04 -0.07 0.25 -0.22 14 1 0.00 -0.18 0.13 0.01 -0.03 0.03 -0.05 0.16 -0.20 15 6 0.07 0.09 -0.01 0.01 0.01 0.00 -0.03 -0.03 0.00 16 1 -0.29 -0.43 0.02 -0.03 -0.04 0.00 0.11 0.15 -0.03 17 1 -0.25 -0.36 0.00 -0.02 -0.03 0.00 0.06 0.11 -0.01 18 6 0.02 -0.03 0.11 0.00 -0.01 0.01 -0.01 0.02 -0.03 19 1 -0.15 0.00 -0.20 0.00 0.00 -0.01 0.03 0.02 0.05 20 1 -0.03 -0.03 -0.25 0.00 0.00 0.02 0.01 0.02 -0.04 21 1 0.01 -0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.02 22 6 0.00 -0.01 -0.01 0.14 0.00 -0.15 0.00 -0.03 -0.03 23 1 -0.02 0.01 0.01 -0.29 0.10 0.30 -0.08 0.00 0.07 24 1 0.01 0.00 0.00 -0.28 0.11 0.39 -0.07 0.01 0.07 25 6 -0.02 0.02 0.01 -0.01 -0.10 0.00 -0.02 0.01 0.02 26 1 0.00 -0.08 -0.02 -0.08 0.32 0.12 -0.01 -0.03 0.00 27 6 0.03 0.06 -0.02 -0.02 0.01 0.01 0.02 0.07 -0.01 28 1 -0.12 -0.16 0.05 0.03 0.04 -0.01 -0.16 -0.16 0.08 29 1 0.03 -0.14 0.00 -0.07 0.45 0.24 0.01 -0.08 0.00 30 1 -0.18 -0.21 0.08 0.03 0.09 -0.04 -0.29 -0.26 0.07 64 65 66 A A A Frequencies -- 1426.2004 1526.9610 1640.8254 Red. masses -- 5.8208 7.5253 10.1564 Frc consts -- 6.9758 10.3379 16.1107 IR Inten -- 1.5436 19.0645 19.0794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.38 -0.04 0.00 0.19 -0.02 0.01 -0.07 0.02 2 6 0.15 0.08 0.00 -0.27 -0.34 -0.06 -0.15 -0.26 -0.05 3 6 -0.16 -0.04 -0.01 0.31 0.36 0.10 -0.40 0.38 0.24 4 6 0.17 -0.41 -0.05 -0.21 -0.25 -0.01 0.54 0.14 -0.05 5 1 -0.16 0.05 -0.08 0.36 -0.05 -0.02 -0.15 -0.10 -0.10 6 6 0.00 0.05 0.04 0.06 0.08 0.00 -0.13 -0.10 0.00 7 1 -0.02 -0.02 0.00 0.07 0.05 0.04 -0.10 -0.11 -0.07 8 1 0.40 0.13 0.05 0.09 0.04 0.00 0.01 -0.03 0.02 9 6 0.01 0.00 -0.02 -0.02 -0.05 0.00 0.09 -0.11 -0.08 10 1 -0.11 0.01 0.05 0.19 -0.09 -0.07 0.05 -0.10 0.01 11 1 -0.11 0.04 0.04 0.19 -0.11 -0.15 0.02 -0.05 -0.11 12 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 13 1 -0.02 0.04 -0.04 -0.03 0.06 -0.04 0.02 -0.07 0.03 14 1 0.01 0.01 0.01 -0.01 0.02 -0.03 0.01 -0.02 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.06 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.05 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 19 1 0.04 -0.03 0.01 0.03 0.00 0.05 0.00 0.00 -0.02 20 1 -0.01 -0.03 0.45 0.01 0.01 0.10 -0.01 -0.01 -0.01 21 1 -0.26 -0.08 0.07 -0.04 -0.09 0.10 0.03 0.13 -0.10 22 6 -0.04 -0.02 0.03 0.05 0.05 -0.02 0.05 0.04 -0.01 23 1 -0.03 -0.04 0.05 0.11 0.05 -0.16 0.07 0.02 -0.08 24 1 -0.08 -0.02 0.00 0.21 0.00 -0.08 0.10 0.00 -0.06 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 27 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 28 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 0.01 29 1 0.00 -0.07 -0.04 -0.01 0.06 0.04 0.00 0.03 0.02 30 1 -0.01 -0.01 0.00 -0.04 -0.02 0.01 -0.06 -0.06 -0.01 67 68 69 A A A Frequencies -- 2660.7236 2663.6002 2665.2265 Red. masses -- 1.0789 1.0787 1.0792 Frc consts -- 4.5001 4.5090 4.5168 IR Inten -- 12.1646 2.4825 15.8585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.10 -0.06 0.17 -0.01 -0.01 0.02 8 1 0.00 0.00 0.00 -0.06 0.20 0.08 -0.01 0.03 0.01 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.06 10 1 0.03 0.02 0.06 -0.02 -0.01 -0.04 0.27 0.15 0.49 11 1 0.00 -0.05 0.03 0.00 0.04 -0.02 -0.02 -0.46 0.25 12 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.16 -0.22 -0.19 -0.02 -0.03 -0.02 14 1 0.00 0.00 0.00 0.32 -0.17 -0.21 0.03 -0.02 -0.02 15 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.26 0.18 -0.24 -0.01 0.01 -0.01 17 1 0.00 0.00 -0.01 -0.29 0.21 0.32 -0.01 0.01 0.02 18 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.27 0.08 -0.16 0.02 0.01 -0.01 20 1 0.00 0.00 0.00 0.16 -0.29 -0.01 0.01 -0.02 0.00 21 1 0.00 0.00 0.00 -0.03 0.02 0.04 0.00 0.00 0.00 22 6 0.04 -0.03 0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 23 1 -0.47 -0.10 -0.42 -0.01 0.00 -0.01 0.11 0.02 0.09 24 1 -0.08 0.55 -0.19 0.00 0.01 0.00 0.02 -0.13 0.05 25 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.19 -0.07 0.31 0.00 0.00 0.00 0.03 -0.01 0.05 27 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.04 28 1 -0.07 0.02 -0.10 0.02 -0.01 0.02 -0.26 0.08 -0.35 29 1 0.26 0.07 -0.09 0.00 0.00 0.00 0.02 0.01 -0.01 30 1 0.03 -0.05 -0.05 -0.01 0.02 0.02 0.16 -0.22 -0.25 70 71 72 A A A Frequencies -- 2670.4307 2678.0986 2684.6812 Red. masses -- 1.0821 1.0861 1.0886 Frc consts -- 4.5465 4.5898 4.6229 IR Inten -- 5.2439 12.2173 20.2657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 6 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.02 -0.02 -0.04 7 1 -0.19 -0.10 0.32 -0.01 0.00 0.01 -0.20 -0.11 0.34 8 1 -0.11 0.35 0.13 0.00 0.01 0.00 -0.11 0.34 0.12 9 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.00 -0.01 10 1 0.00 0.00 -0.01 -0.15 -0.08 -0.27 0.02 0.01 0.04 11 1 0.00 0.01 0.00 0.01 0.30 -0.17 0.00 -0.06 0.03 12 6 -0.01 0.03 0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 13 1 -0.18 -0.25 -0.22 0.00 0.00 0.00 0.08 0.12 0.10 14 1 0.30 -0.15 -0.19 0.00 0.00 0.00 -0.16 0.09 0.10 15 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 16 1 0.17 -0.11 0.15 0.01 -0.01 0.01 0.21 -0.14 0.19 17 1 0.14 -0.10 -0.16 0.01 -0.01 -0.01 0.20 -0.15 -0.23 18 6 0.04 -0.02 -0.02 0.00 0.00 0.00 -0.04 0.02 0.02 19 1 -0.31 -0.10 0.19 0.00 0.00 0.00 0.36 0.11 -0.22 20 1 -0.18 0.33 0.01 0.00 0.00 0.00 0.18 -0.35 -0.01 21 1 0.04 -0.02 -0.05 0.00 0.00 0.00 -0.05 0.03 0.06 22 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.17 0.04 0.16 0.02 0.00 0.02 24 1 0.00 0.01 0.00 0.04 -0.28 0.10 0.01 -0.04 0.01 25 6 0.00 0.00 0.00 -0.05 0.00 -0.02 -0.01 0.00 0.00 26 1 -0.01 0.00 -0.01 0.25 -0.08 0.41 0.03 -0.01 0.06 27 6 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 -0.01 28 1 0.01 0.00 0.01 -0.20 0.06 -0.26 0.06 -0.02 0.08 29 1 -0.01 0.00 0.00 0.41 0.11 -0.14 0.08 0.02 -0.02 30 1 -0.01 0.01 0.01 0.12 -0.17 -0.19 -0.05 0.07 0.08 73 74 75 A A A Frequencies -- 2686.2338 2690.6668 2734.0023 Red. masses -- 1.0896 1.0921 1.0693 Frc consts -- 4.6325 4.6582 4.7094 IR Inten -- 53.8068 76.3452 70.8984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.22 0.44 0.78 6 6 0.01 -0.01 -0.01 0.02 -0.02 -0.04 0.00 0.00 0.00 7 1 -0.06 -0.03 0.10 -0.19 -0.10 0.33 0.00 0.00 0.00 8 1 -0.03 0.09 0.03 -0.10 0.30 0.11 0.00 0.01 0.00 9 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.11 -0.06 -0.20 0.01 0.00 0.01 0.00 0.00 0.01 11 1 0.01 0.26 -0.14 0.00 -0.03 0.01 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 0.01 -0.04 -0.03 0.00 0.00 0.00 13 1 0.03 0.05 0.04 0.21 0.30 0.26 0.01 0.01 0.01 14 1 -0.06 0.03 0.04 -0.28 0.14 0.17 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 -0.01 16 1 0.03 -0.02 0.03 -0.27 0.18 -0.24 0.07 -0.04 0.05 17 1 0.03 -0.02 -0.03 -0.19 0.13 0.22 -0.05 0.03 0.04 18 6 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.00 0.01 0.00 19 1 0.06 0.02 -0.04 -0.23 -0.07 0.14 -0.05 -0.01 0.03 20 1 0.03 -0.06 0.00 -0.11 0.21 0.01 0.06 -0.09 -0.01 21 1 0.00 0.00 0.01 0.04 -0.03 -0.06 0.11 -0.07 -0.14 22 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 23 1 -0.09 -0.02 -0.08 0.01 0.00 0.00 -0.13 -0.02 -0.12 24 1 -0.03 0.18 -0.06 0.00 -0.01 0.01 0.04 -0.19 0.07 25 6 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.18 0.06 -0.29 0.01 -0.01 0.02 -0.02 0.01 -0.03 27 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.24 0.08 -0.32 0.01 0.00 0.02 -0.01 0.00 -0.01 29 1 -0.41 -0.11 0.13 0.04 0.01 -0.01 0.02 0.01 0.00 30 1 0.21 -0.30 -0.35 -0.01 0.02 0.02 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 2735.6687 2739.8736 2741.4222 Red. masses -- 1.0486 1.0453 1.0483 Frc consts -- 4.6237 4.6234 4.6419 IR Inten -- 86.6835 20.2084 50.0973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 2 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.10 0.18 0.02 -0.05 -0.09 -0.01 0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.05 -0.01 10 1 0.03 0.01 0.06 -0.07 -0.03 -0.13 0.28 0.11 0.53 11 1 0.00 0.06 -0.04 0.00 -0.14 0.09 0.01 0.53 -0.34 12 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.00 13 1 0.01 0.01 0.01 0.17 0.28 0.24 0.11 0.19 0.17 14 1 0.00 0.00 0.00 0.23 -0.14 -0.17 0.20 -0.12 -0.14 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.00 0.00 0.00 16 1 0.05 -0.03 0.04 0.42 -0.28 0.33 0.00 0.00 0.00 17 1 -0.04 0.03 0.04 -0.35 0.25 0.34 0.02 -0.01 -0.02 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 19 1 -0.03 -0.01 0.02 0.03 0.01 -0.02 0.08 0.02 -0.04 20 1 0.03 -0.06 0.00 -0.03 0.06 0.00 -0.06 0.10 0.01 21 1 0.08 -0.06 -0.11 -0.01 0.01 0.02 -0.10 0.07 0.14 22 6 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.49 0.07 0.45 -0.02 0.00 -0.02 -0.04 -0.01 -0.03 24 1 -0.13 0.61 -0.25 0.00 -0.02 0.01 0.01 -0.04 0.02 25 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.03 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 -0.02 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 -0.03 29 1 0.11 0.03 -0.03 0.02 0.00 0.00 0.02 0.01 -0.01 30 1 -0.02 0.03 0.03 0.02 -0.03 -0.04 -0.04 0.06 0.08 79 80 81 A A A Frequencies -- 2742.0196 2743.3186 2745.4354 Red. masses -- 1.0511 1.0454 1.0537 Frc consts -- 4.6561 4.6352 4.6793 IR Inten -- 10.5297 46.7177 69.4565 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.06 0.10 -0.01 0.02 0.05 -0.05 0.10 0.17 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 7 1 0.04 0.02 -0.08 0.00 0.00 0.00 0.10 0.04 -0.17 8 1 -0.01 0.04 0.02 0.00 0.00 0.00 -0.08 0.21 0.09 9 6 0.01 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 10 1 -0.12 -0.05 -0.22 -0.02 -0.01 -0.04 -0.03 -0.01 -0.06 11 1 0.00 -0.22 0.14 0.00 -0.01 0.01 0.00 -0.06 0.04 12 6 -0.04 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 13 1 0.20 0.33 0.29 -0.02 -0.04 -0.03 -0.06 -0.10 -0.09 14 1 0.39 -0.23 -0.28 -0.05 0.03 0.04 -0.13 0.08 0.09 15 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 16 1 -0.24 0.16 -0.18 0.05 -0.03 0.04 0.01 -0.01 0.01 17 1 0.26 -0.18 -0.25 -0.05 0.04 0.05 -0.05 0.04 0.05 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 19 1 0.05 0.01 -0.03 0.06 0.01 -0.03 0.38 0.08 -0.22 20 1 -0.03 0.04 0.00 -0.05 0.08 0.00 -0.29 0.48 0.03 21 1 -0.07 0.05 0.10 -0.05 0.03 0.07 -0.25 0.18 0.35 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.05 0.01 0.04 0.04 0.01 0.03 0.05 0.01 0.04 24 1 -0.01 0.05 -0.02 0.00 0.01 -0.01 -0.01 0.06 -0.02 25 6 0.00 0.00 -0.01 0.02 0.01 -0.04 0.00 0.00 0.00 26 1 0.04 -0.01 0.05 0.27 -0.07 0.38 -0.04 0.01 -0.05 27 6 0.00 0.00 0.00 0.03 -0.02 0.00 -0.01 0.01 0.00 28 1 -0.01 0.00 -0.01 -0.23 0.06 -0.34 0.05 -0.01 0.08 29 1 -0.06 -0.02 0.02 -0.52 -0.13 0.13 0.08 0.02 -0.02 30 1 0.00 0.00 0.00 -0.19 0.29 0.36 0.04 -0.07 -0.08 82 83 84 A A A Frequencies -- 2747.4417 2748.9631 2751.8143 Red. masses -- 1.0542 1.0483 1.0655 Frc consts -- 4.6885 4.6673 4.7540 IR Inten -- 29.2627 15.9797 65.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.02 -0.04 0.02 -0.04 -0.07 0.03 -0.06 -0.10 6 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 -0.01 0.00 7 1 0.01 0.00 -0.01 0.32 0.13 -0.54 0.06 0.02 -0.10 8 1 0.00 0.01 0.00 -0.21 0.58 0.26 -0.03 0.09 0.04 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.03 -0.11 0.02 0.01 0.04 0.01 0.01 0.03 11 1 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 0.03 -0.02 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.02 0.03 0.02 0.02 0.03 0.03 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.01 0.04 -0.02 0.03 -0.03 0.02 -0.02 17 1 0.01 -0.01 -0.01 -0.03 0.02 0.03 0.03 -0.02 -0.03 18 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.03 0.02 19 1 0.01 0.00 -0.01 -0.20 -0.04 0.12 0.38 0.09 -0.23 20 1 -0.01 0.02 0.00 0.13 -0.21 -0.01 -0.17 0.28 0.02 21 1 -0.02 0.02 0.03 0.02 -0.01 -0.02 0.42 -0.30 -0.60 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.06 -0.01 -0.05 -0.02 0.00 -0.02 -0.03 0.00 -0.03 24 1 0.00 -0.02 0.01 0.00 -0.02 0.01 0.01 -0.04 0.02 25 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.29 0.08 -0.41 0.01 0.00 0.02 0.00 0.00 0.01 27 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.30 0.09 -0.45 -0.01 0.00 -0.01 -0.01 0.00 -0.02 29 1 0.40 0.10 -0.10 -0.03 -0.01 0.01 -0.02 0.00 0.00 30 1 -0.18 0.27 0.35 -0.01 0.02 0.02 -0.01 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1041.090362707.713933027.50056 X 1.00000 0.00234 -0.00051 Y -0.00233 0.99997 0.00707 Z 0.00052 -0.00707 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08320 0.03199 0.02861 Rotational constants (GHZ): 1.73351 0.66652 0.59612 1 imaginary frequencies ignored. Zero-point vibrational energy 661249.6 (Joules/Mol) 158.04244 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.60 121.14 143.43 230.76 272.18 (Kelvin) 310.45 360.67 457.62 542.22 599.78 647.92 681.45 731.24 785.78 846.71 956.32 1048.71 1121.08 1164.78 1188.50 1210.63 1274.70 1307.35 1325.19 1338.44 1345.60 1382.95 1469.15 1486.17 1492.55 1521.29 1549.52 1574.57 1588.91 1594.77 1613.32 1648.43 1656.54 1670.48 1677.87 1690.17 1701.25 1727.69 1744.59 1769.20 1778.87 1788.92 1806.71 1813.62 1823.22 1836.60 1843.93 1849.35 1852.31 1854.32 1860.04 1871.28 1882.53 1895.85 1914.33 1928.13 1946.68 2051.98 2196.95 2360.78 3828.18 3832.32 3834.66 3842.15 3853.18 3862.65 3864.89 3871.26 3933.61 3936.01 3942.06 3944.29 3945.15 3947.02 3950.06 3952.95 3955.14 3959.24 Zero-point correction= 0.251857 (Hartree/Particle) Thermal correction to Energy= 0.262807 Thermal correction to Enthalpy= 0.263751 Thermal correction to Gibbs Free Energy= 0.215134 Sum of electronic and zero-point Energies= 0.342222 Sum of electronic and thermal Energies= 0.353173 Sum of electronic and thermal Enthalpies= 0.354117 Sum of electronic and thermal Free Energies= 0.305499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.914 44.428 102.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.524 Vibrational 163.136 38.467 30.642 Vibration 1 0.596 1.976 4.693 Vibration 2 0.601 1.960 3.791 Vibration 3 0.604 1.949 3.460 Vibration 4 0.622 1.891 2.545 Vibration 5 0.633 1.855 2.236 Vibration 6 0.645 1.817 1.994 Vibration 7 0.663 1.762 1.726 Vibration 8 0.704 1.639 1.320 Vibration 9 0.747 1.519 1.052 Vibration 10 0.780 1.434 0.903 Vibration 11 0.809 1.360 0.795 Vibration 12 0.830 1.309 0.727 Vibration 13 0.863 1.232 0.638 Vibration 14 0.901 1.148 0.552 Vibration 15 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.111066D-98 -98.954420 -227.850973 Total V=0 0.778673D+17 16.891355 38.893782 Vib (Bot) 0.130874-112 -112.883148 -259.923054 Vib (Bot) 1 0.388153D+01 0.589003 1.356231 Vib (Bot) 2 0.244444D+01 0.388179 0.893815 Vib (Bot) 3 0.205887D+01 0.313629 0.722158 Vib (Bot) 4 0.126035D+01 0.100493 0.231393 Vib (Bot) 5 0.105827D+01 0.024595 0.056632 Vib (Bot) 6 0.918325D+00 -0.037004 -0.085204 Vib (Bot) 7 0.778332D+00 -0.108835 -0.250602 Vib (Bot) 8 0.591711D+00 -0.227891 -0.524738 Vib (Bot) 9 0.480814D+00 -0.318022 -0.732274 Vib (Bot) 10 0.422217D+00 -0.374464 -0.862235 Vib (Bot) 11 0.380708D+00 -0.419408 -0.965723 Vib (Bot) 12 0.355036D+00 -0.449728 -1.035536 Vib (Bot) 13 0.321010D+00 -0.493482 -1.136284 Vib (Bot) 14 0.288409D+00 -0.539992 -1.243377 Vib (Bot) 15 0.256730D+00 -0.590523 -1.359729 Vib (V=0) 0.917544D+03 2.962627 6.821701 Vib (V=0) 1 0.441361D+01 0.644794 1.484692 Vib (V=0) 2 0.299505D+01 0.476404 1.096961 Vib (V=0) 3 0.261871D+01 0.418088 0.962684 Vib (V=0) 4 0.185591D+01 0.268557 0.618375 Vib (V=0) 5 0.167044D+01 0.222831 0.513087 Vib (V=0) 6 0.154562D+01 0.189103 0.435425 Vib (V=0) 7 0.142510D+01 0.153844 0.354239 Vib (V=0) 8 0.127468D+01 0.105399 0.242691 Vib (V=0) 9 0.119367D+01 0.076885 0.177035 Vib (V=0) 10 0.115442D+01 0.062364 0.143599 Vib (V=0) 11 0.112844D+01 0.052479 0.120837 Vib (V=0) 12 0.111323D+01 0.046585 0.107265 Vib (V=0) 13 0.109418D+01 0.039088 0.090003 Vib (V=0) 14 0.107722D+01 0.032303 0.074381 Vib (V=0) 15 0.106206D+01 0.026149 0.060210 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.104577D+07 6.019434 13.860259 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000346 0.000000061 -0.000000824 2 6 0.000000532 -0.000000598 0.000000653 3 6 0.000000517 0.000000536 -0.000000812 4 6 -0.000000498 -0.000000035 0.000001722 5 1 -0.000000022 0.000000135 -0.000000059 6 6 0.000000049 -0.000000018 -0.000000244 7 1 0.000000009 -0.000000012 0.000000005 8 1 0.000000006 0.000000010 -0.000000025 9 6 -0.000000046 0.000000047 -0.000000180 10 1 0.000000003 -0.000000001 -0.000000010 11 1 -0.000000045 0.000000005 -0.000000008 12 6 -0.000000038 -0.000000114 -0.000000072 13 1 0.000000001 0.000000009 -0.000000004 14 1 0.000000003 0.000000000 0.000000009 15 6 -0.000000062 0.000000104 -0.000000072 16 1 -0.000000005 -0.000000008 0.000000006 17 1 0.000000005 0.000000010 0.000000009 18 6 -0.000000047 -0.000000034 0.000000033 19 1 -0.000000017 -0.000000055 -0.000000026 20 1 0.000000039 0.000000011 0.000000007 21 1 0.000000026 -0.000000014 -0.000000023 22 6 -0.000000108 -0.000000033 -0.000000068 23 1 -0.000000005 0.000000002 0.000000007 24 1 -0.000000018 0.000000020 0.000000012 25 6 -0.000000013 -0.000000013 -0.000000037 26 1 0.000000026 -0.000000010 -0.000000024 27 6 0.000000025 -0.000000003 0.000000016 28 1 0.000000034 0.000000004 -0.000000017 29 1 0.000000010 0.000000004 0.000000031 30 1 -0.000000014 -0.000000010 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001722 RMS 0.000000269 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000949 RMS 0.000000150 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 --- -0.21572 0.00098 0.00128 0.00187 0.00292 Eigenvalues --- 0.00792 0.01002 0.01352 0.01460 0.02038 Eigenvalues --- 0.02160 0.02629 0.02911 0.03030 0.03057 Eigenvalues --- 0.03068 0.03126 0.03228 0.03350 0.03391 Eigenvalues --- 0.03426 0.03502 0.03897 0.03921 0.04269 Eigenvalues --- 0.04522 0.04578 0.05712 0.05927 0.06344 Eigenvalues --- 0.06483 0.06618 0.06718 0.06834 0.07035 Eigenvalues --- 0.07296 0.07424 0.07522 0.07627 0.07880 Eigenvalues --- 0.08423 0.09249 0.09503 0.09689 0.09859 Eigenvalues --- 0.10863 0.11578 0.14026 0.15241 0.15793 Eigenvalues --- 0.16143 0.17059 0.17819 0.24028 0.24364 Eigenvalues --- 0.24483 0.24842 0.25285 0.25370 0.25392 Eigenvalues --- 0.25401 0.25450 0.25473 0.25484 0.25556 Eigenvalues --- 0.26147 0.26303 0.26975 0.27053 0.27457 Eigenvalues --- 0.27600 0.30153 0.31992 0.32569 0.33757 Eigenvalues --- 0.35447 0.35942 0.36488 0.38815 0.41867 Eigenvalues --- 0.43846 0.44785 0.53225 0.67655 Eigenvectors required to have negative eigenvalues: A10 A7 A12 A9 R7 1 0.44938 0.37835 -0.33493 -0.28274 0.26259 D1 R4 D11 R1 D2 1 0.22688 -0.21467 0.17353 -0.17317 0.14258 Angle between quadratic step and forces= 68.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000977 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 2.70934 0.00000 0.00000 0.00000 0.00000 2.70934 R2 2.82812 0.00000 0.00000 0.00000 0.00000 2.82812 R3 2.04137 0.00000 0.00000 0.00000 0.00000 2.04137 R4 2.65187 0.00000 0.00000 0.00000 0.00000 2.65187 R5 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R6 2.82825 0.00000 0.00000 0.00000 0.00000 2.82825 R7 2.63432 0.00000 0.00000 0.00000 0.00000 2.63432 R8 2.82251 0.00000 0.00000 0.00000 0.00000 2.82251 R9 2.80058 0.00000 0.00000 0.00000 0.00000 2.80058 R10 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 R11 2.08705 0.00000 0.00000 0.00000 0.00000 2.08705 R12 2.95316 0.00000 0.00000 0.00000 0.00000 2.95316 R13 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 R14 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 R15 2.90709 0.00000 0.00000 0.00000 0.00000 2.90709 R16 2.08521 0.00000 0.00000 0.00000 0.00000 2.08521 R17 2.08968 0.00000 0.00000 0.00000 0.00000 2.08968 R18 2.92979 0.00000 0.00000 0.00000 0.00000 2.92979 R19 2.08465 0.00000 0.00000 0.00000 0.00000 2.08465 R20 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 R21 2.95891 0.00000 0.00000 0.00000 0.00000 2.95891 R22 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 R23 2.08548 0.00000 0.00000 0.00000 0.00000 2.08548 R24 2.09793 0.00000 0.00000 0.00000 0.00000 2.09793 R25 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 R26 2.90783 0.00000 0.00000 0.00000 0.00000 2.90783 R27 2.09208 0.00000 0.00000 0.00000 0.00000 2.09208 R28 2.90280 0.00000 0.00000 0.00000 0.00000 2.90280 R29 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 R30 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 R31 2.08742 0.00000 0.00000 0.00000 0.00000 2.08742 A1 1.94715 0.00000 0.00000 0.00000 0.00000 1.94715 A2 2.11474 0.00000 0.00000 0.00000 0.00000 2.11474 A3 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 A4 2.14977 0.00000 0.00000 0.00000 0.00000 2.14977 A5 2.10351 0.00000 0.00000 0.00000 0.00000 2.10351 A6 2.01097 0.00000 0.00000 0.00000 0.00000 2.01097 A7 1.88578 0.00000 0.00000 0.00000 0.00000 1.88578 A8 2.16120 0.00000 0.00000 0.00000 0.00000 2.16120 A9 2.22797 0.00000 0.00000 0.00000 0.00000 2.22797 A10 1.86878 0.00000 0.00000 0.00001 0.00001 1.86879 A11 2.01436 0.00000 0.00000 0.00000 0.00000 2.01436 A12 2.33888 0.00000 0.00000 0.00000 0.00000 2.33889 A13 1.96911 0.00000 0.00000 0.00000 0.00000 1.96911 A14 1.94167 0.00000 0.00000 0.00000 0.00000 1.94167 A15 1.83710 0.00000 0.00000 0.00000 0.00000 1.83710 A16 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A17 1.92024 0.00000 0.00000 0.00000 0.00000 1.92024 A18 1.93642 0.00000 0.00000 0.00000 0.00000 1.93642 A19 1.90934 0.00000 0.00000 0.00000 0.00000 1.90934 A20 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A21 1.94630 0.00000 0.00000 0.00000 0.00000 1.94630 A22 1.84896 0.00000 0.00000 0.00000 0.00000 1.84896 A23 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A24 1.92260 0.00000 0.00000 0.00000 0.00000 1.92260 A25 1.90561 0.00000 0.00000 0.00000 0.00000 1.90561 A26 1.89132 0.00000 0.00000 0.00000 0.00000 1.89132 A27 2.00291 0.00000 0.00000 0.00000 0.00000 2.00291 A28 1.86227 0.00000 0.00000 0.00000 0.00000 1.86227 A29 1.90068 0.00000 0.00000 0.00000 0.00000 1.90068 A30 1.89599 0.00000 0.00000 0.00000 0.00000 1.89599 A31 1.89950 0.00000 0.00000 0.00000 0.00000 1.89951 A32 1.89148 0.00000 0.00000 0.00000 0.00000 1.89148 A33 2.01443 0.00000 0.00000 0.00000 0.00000 2.01443 A34 1.86495 0.00000 0.00000 0.00000 0.00000 1.86495 A35 1.90384 0.00000 0.00000 0.00000 0.00000 1.90384 A36 1.88403 0.00000 0.00000 0.00000 0.00000 1.88403 A37 1.84998 0.00000 0.00000 0.00000 0.00000 1.84998 A38 1.98310 0.00000 0.00000 0.00000 0.00000 1.98310 A39 1.93551 0.00000 0.00000 0.00000 0.00000 1.93551 A40 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A41 1.93185 0.00000 0.00000 0.00000 0.00000 1.93184 A42 1.85732 0.00000 0.00000 0.00000 0.00000 1.85732 A43 1.91156 0.00000 0.00000 0.00000 0.00000 1.91156 A44 1.90795 0.00000 0.00000 0.00000 0.00000 1.90795 A45 1.96547 0.00000 0.00000 0.00000 0.00000 1.96547 A46 1.84425 0.00000 0.00000 0.00000 0.00000 1.84425 A47 1.91443 0.00000 0.00000 0.00000 0.00000 1.91443 A48 1.91624 0.00000 0.00000 0.00000 0.00000 1.91624 A49 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A50 1.93931 0.00000 0.00000 0.00000 0.00000 1.93931 A51 1.91917 0.00000 0.00000 0.00000 0.00000 1.91918 A52 1.91058 0.00000 0.00000 0.00000 0.00000 1.91058 A53 1.85676 0.00000 0.00000 0.00000 0.00000 1.85676 A54 1.92352 0.00000 0.00000 0.00000 0.00000 1.92352 A55 1.93744 0.00000 0.00000 0.00000 0.00000 1.93744 A56 1.91384 0.00000 0.00000 0.00000 0.00000 1.91384 A57 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A58 1.91196 0.00000 0.00000 0.00000 0.00000 1.91196 A59 1.92382 0.00000 0.00000 0.00000 0.00000 1.92382 A60 1.85564 0.00000 0.00000 0.00000 0.00000 1.85564 D1 -1.45467 0.00000 0.00000 -0.00001 -0.00001 -1.45468 D2 1.37127 0.00000 0.00000 0.00001 0.00001 1.37128 D3 2.30538 0.00000 0.00000 0.00000 0.00000 2.30538 D4 -1.15186 0.00000 0.00000 0.00001 0.00001 -1.15185 D5 -0.73468 0.00000 0.00000 0.00000 0.00000 -0.73468 D6 1.35973 0.00000 0.00000 0.00000 0.00000 1.35973 D7 -2.83232 0.00000 0.00000 0.00000 0.00000 -2.83232 D8 1.81477 0.00000 0.00000 0.00000 0.00000 1.81477 D9 -2.37401 0.00000 0.00000 0.00000 0.00000 -2.37401 D10 -0.28287 0.00000 0.00000 0.00000 0.00000 -0.28287 D11 -0.73650 0.00000 0.00000 0.00000 0.00000 -0.73650 D12 2.53348 0.00000 0.00000 0.00000 0.00000 2.53347 D13 2.62301 0.00000 0.00000 0.00000 0.00000 2.62301 D14 -0.39020 0.00000 0.00000 0.00000 0.00000 -0.39020 D15 2.12034 0.00000 0.00000 0.00000 0.00000 2.12033 D16 -2.14985 0.00000 0.00000 0.00000 0.00000 -2.14986 D17 -0.01489 0.00000 0.00000 0.00000 0.00000 -0.01489 D18 -0.81987 0.00000 0.00000 0.00000 0.00000 -0.81987 D19 1.19313 0.00000 0.00000 0.00000 0.00000 1.19312 D20 -2.95510 0.00000 0.00000 0.00000 0.00000 -2.95510 D21 -0.38836 0.00000 0.00000 0.00002 0.00002 -0.38834 D22 -3.12948 0.00000 0.00000 0.00000 0.00000 -3.12949 D23 2.61849 0.00000 0.00000 0.00002 0.00002 2.61851 D24 -0.12264 0.00000 0.00000 0.00000 0.00000 -0.12264 D25 2.15075 0.00000 0.00000 0.00001 0.00001 2.15076 D26 -2.11130 0.00000 0.00000 0.00001 0.00001 -2.11130 D27 0.02348 0.00000 0.00000 0.00000 0.00000 0.02348 D28 -0.83647 0.00000 0.00000 0.00000 0.00000 -0.83647 D29 1.18466 0.00000 0.00000 0.00000 0.00000 1.18466 D30 -2.96375 0.00000 0.00000 0.00000 0.00000 -2.96374 D31 1.42963 0.00000 0.00000 -0.00001 -0.00001 1.42962 D32 -2.76324 0.00000 0.00000 -0.00001 -0.00001 -2.76325 D33 -0.66456 0.00000 0.00000 -0.00001 -0.00001 -0.66457 D34 -2.13727 0.00000 0.00000 0.00001 0.00001 -2.13726 D35 -0.04695 0.00000 0.00000 0.00001 0.00001 -0.04694 D36 2.05173 0.00000 0.00000 0.00001 0.00001 2.05174 D37 -2.54094 0.00000 0.00000 0.00001 0.00001 -2.54093 D38 1.72022 0.00000 0.00000 0.00001 0.00001 1.72022 D39 -0.40190 0.00000 0.00000 0.00001 0.00001 -0.40190 D40 1.61603 0.00000 0.00000 0.00001 0.00001 1.61604 D41 -0.40600 0.00000 0.00000 0.00001 0.00001 -0.40600 D42 -2.52812 0.00000 0.00000 0.00001 0.00001 -2.52812 D43 -0.43880 0.00000 0.00000 0.00001 0.00001 -0.43879 D44 -2.46083 0.00000 0.00000 0.00001 0.00001 -2.46083 D45 1.70023 0.00000 0.00000 0.00001 0.00001 1.70024 D46 0.69962 0.00000 0.00000 0.00000 0.00000 0.69961 D47 -1.41538 0.00000 0.00000 0.00000 0.00000 -1.41539 D48 2.83327 0.00000 0.00000 0.00000 0.00000 2.83327 D49 -1.42176 0.00000 0.00000 0.00000 0.00000 -1.42176 D50 2.74642 0.00000 0.00000 0.00000 0.00000 2.74642 D51 0.71189 0.00000 0.00000 0.00000 0.00000 0.71189 D52 2.82979 0.00000 0.00000 0.00000 0.00000 2.82979 D53 0.71479 0.00000 0.00000 0.00000 0.00000 0.71479 D54 -1.31974 0.00000 0.00000 0.00000 0.00000 -1.31975 D55 3.06501 0.00000 0.00000 0.00000 0.00000 3.06501 D56 -1.19615 0.00000 0.00000 0.00000 0.00000 -1.19614 D57 0.91839 0.00000 0.00000 0.00000 0.00000 0.91840 D58 -1.07649 0.00000 0.00000 0.00000 0.00000 -1.07648 D59 0.94554 0.00000 0.00000 0.00000 0.00000 0.94554 D60 3.06008 0.00000 0.00000 0.00000 0.00000 3.06008 D61 0.94544 0.00000 0.00000 0.00000 0.00000 0.94544 D62 2.96747 0.00000 0.00000 0.00000 0.00000 2.96747 D63 -1.20118 0.00000 0.00000 0.00000 0.00000 -1.20118 D64 -0.29899 0.00000 0.00000 -0.00001 -0.00001 -0.29899 D65 -2.44235 0.00000 0.00000 -0.00001 -0.00001 -2.44235 D66 1.80104 0.00000 0.00000 -0.00001 -0.00001 1.80104 D67 -2.44331 0.00000 0.00000 -0.00001 -0.00001 -2.44331 D68 1.69652 0.00000 0.00000 -0.00001 -0.00001 1.69651 D69 -0.34328 0.00000 0.00000 -0.00001 -0.00001 -0.34329 D70 1.81958 0.00000 0.00000 -0.00001 -0.00001 1.81957 D71 -0.32378 0.00000 0.00000 -0.00001 -0.00001 -0.32379 D72 -2.36358 0.00000 0.00000 -0.00001 -0.00001 -2.36359 D73 -1.38231 0.00000 0.00000 0.00001 0.00001 -1.38230 D74 0.73140 0.00000 0.00000 0.00001 0.00001 0.73140 D75 2.86579 0.00000 0.00000 0.00001 0.00001 2.86580 D76 2.76727 0.00000 0.00000 0.00001 0.00001 2.76728 D77 -1.40221 0.00000 0.00000 0.00001 0.00001 -1.40220 D78 0.73219 0.00000 0.00000 0.00001 0.00001 0.73219 D79 0.74798 0.00000 0.00000 0.00001 0.00001 0.74799 D80 2.86168 0.00000 0.00000 0.00000 0.00000 2.86169 D81 -1.28711 0.00000 0.00000 0.00001 0.00001 -1.28710 D82 -1.09453 0.00000 0.00000 0.00000 0.00000 -1.09453 D83 1.02158 0.00000 0.00000 0.00000 0.00000 1.02158 D84 3.05759 0.00000 0.00000 0.00000 0.00000 3.05759 D85 1.02041 0.00000 0.00000 0.00000 0.00000 1.02040 D86 3.13651 0.00000 0.00000 0.00000 0.00000 3.13651 D87 -1.11066 0.00000 0.00000 0.00000 0.00000 -1.11066 D88 3.05678 0.00000 0.00000 0.00000 0.00000 3.05678 D89 -1.11029 0.00000 0.00000 0.00000 0.00000 -1.11030 D90 0.92572 0.00000 0.00000 0.00000 0.00000 0.92572 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.076292D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,18) 1.4966 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0802 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R5 R(2,5) 1.086 -DE/DX = 0.0 ! ! R6 R(2,22) 1.4966 -DE/DX = 0.0 ! ! R7 R(3,4) 1.394 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4936 -DE/DX = 0.0 ! ! R9 R(4,6) 1.482 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1049 -DE/DX = 0.0 ! ! R11 R(6,8) 1.1044 -DE/DX = 0.0 ! ! R12 R(6,12) 1.5627 -DE/DX = 0.0 ! ! R13 R(9,10) 1.1095 -DE/DX = 0.0 ! ! R14 R(9,11) 1.1083 -DE/DX = 0.0 ! ! R15 R(9,27) 1.5384 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1034 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1058 -DE/DX = 0.0 ! ! R18 R(12,15) 1.5504 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1031 -DE/DX = 0.0 ! ! R20 R(15,17) 1.106 -DE/DX = 0.0 ! ! R21 R(15,18) 1.5658 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1042 -DE/DX = 0.0 ! ! R23 R(18,20) 1.1036 -DE/DX = 0.0 ! ! R24 R(22,23) 1.1102 -DE/DX = 0.0 ! ! R25 R(22,24) 1.1098 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5388 -DE/DX = 0.0 ! ! R27 R(25,26) 1.1071 -DE/DX = 0.0 ! ! R28 R(25,27) 1.5361 -DE/DX = 0.0 ! ! R29 R(25,29) 1.1046 -DE/DX = 0.0 ! ! R30 R(27,28) 1.107 -DE/DX = 0.0 ! ! R31 R(27,30) 1.1046 -DE/DX = 0.0 ! ! A1 A(4,1,18) 111.5634 -DE/DX = 0.0 ! ! A2 A(4,1,21) 121.1655 -DE/DX = 0.0 ! ! A3 A(18,1,21) 117.27 -DE/DX = 0.0 ! ! A4 A(3,2,5) 123.1728 -DE/DX = 0.0 ! ! A5 A(3,2,22) 120.5224 -DE/DX = 0.0 ! ! A6 A(5,2,22) 115.22 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0473 -DE/DX = 0.0 ! ! A8 A(2,3,9) 123.8275 -DE/DX = 0.0 ! ! A9 A(4,3,9) 127.6533 -DE/DX = 0.0 ! ! A10 A(1,4,3) 107.0734 -DE/DX = 0.0 ! ! A11 A(1,4,6) 115.4146 -DE/DX = 0.0 ! ! A12 A(3,4,6) 134.0081 -DE/DX = 0.0 ! ! A13 A(4,6,7) 112.8219 -DE/DX = 0.0 ! ! A14 A(4,6,8) 111.2493 -DE/DX = 0.0 ! ! A15 A(4,6,12) 105.2582 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6137 -DE/DX = 0.0 ! ! A17 A(7,6,12) 110.0216 -DE/DX = 0.0 ! ! A18 A(8,6,12) 110.9486 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.3973 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.6985 -DE/DX = 0.0 ! ! A21 A(3,9,27) 111.5147 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.9374 -DE/DX = 0.0 ! ! A23 A(10,9,27) 109.9806 -DE/DX = 0.0 ! ! A24 A(11,9,27) 110.1569 -DE/DX = 0.0 ! ! A25 A(6,12,13) 109.1832 -DE/DX = 0.0 ! ! A26 A(6,12,14) 108.3649 -DE/DX = 0.0 ! ! A27 A(6,12,15) 114.7584 -DE/DX = 0.0 ! ! A28 A(13,12,14) 106.7 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.9011 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.6322 -DE/DX = 0.0 ! ! A31 A(12,15,16) 108.8336 -DE/DX = 0.0 ! ! A32 A(12,15,17) 108.374 -DE/DX = 0.0 ! ! A33 A(12,15,18) 115.4184 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.8535 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.0819 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9472 -DE/DX = 0.0 ! ! A37 A(1,18,15) 105.996 -DE/DX = 0.0 ! ! A38 A(1,18,19) 113.6234 -DE/DX = 0.0 ! ! A39 A(1,18,20) 110.8967 -DE/DX = 0.0 ! ! A40 A(15,18,19) 109.2654 -DE/DX = 0.0 ! ! A41 A(15,18,20) 110.6866 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.4166 -DE/DX = 0.0 ! ! A43 A(2,22,23) 109.5241 -DE/DX = 0.0 ! ! A44 A(2,22,24) 109.3176 -DE/DX = 0.0 ! ! A45 A(2,22,25) 112.6133 -DE/DX = 0.0 ! ! A46 A(23,22,24) 105.6679 -DE/DX = 0.0 ! ! A47 A(23,22,25) 109.6887 -DE/DX = 0.0 ! ! A48 A(24,22,25) 109.7926 -DE/DX = 0.0 ! ! A49 A(22,25,26) 109.588 -DE/DX = 0.0 ! ! A50 A(22,25,27) 111.1144 -DE/DX = 0.0 ! ! A51 A(22,25,29) 109.9606 -DE/DX = 0.0 ! ! A52 A(26,25,27) 109.4681 -DE/DX = 0.0 ! ! A53 A(26,25,29) 106.3846 -DE/DX = 0.0 ! ! A54 A(27,25,29) 110.2095 -DE/DX = 0.0 ! ! A55 A(9,27,25) 111.007 -DE/DX = 0.0 ! ! A56 A(9,27,28) 109.6552 -DE/DX = 0.0 ! ! A57 A(9,27,30) 109.972 -DE/DX = 0.0 ! ! A58 A(25,27,28) 109.5474 -DE/DX = 0.0 ! ! A59 A(25,27,30) 110.2267 -DE/DX = 0.0 ! ! A60 A(28,27,30) 106.3205 -DE/DX = 0.0 ! ! D1 D(18,1,4,3) -83.3464 -DE/DX = 0.0 ! ! D2 D(18,1,4,6) 78.5679 -DE/DX = 0.0 ! ! D3 D(21,1,4,3) 132.0887 -DE/DX = 0.0 ! ! D4 D(21,1,4,6) -65.9969 -DE/DX = 0.0 ! ! D5 D(4,1,18,15) -42.0942 -DE/DX = 0.0 ! ! D6 D(4,1,18,19) 77.9066 -DE/DX = 0.0 ! ! D7 D(4,1,18,20) -162.2801 -DE/DX = 0.0 ! ! D8 D(21,1,18,15) 103.9787 -DE/DX = 0.0 ! ! D9 D(21,1,18,19) -136.0206 -DE/DX = 0.0 ! ! D10 D(21,1,18,20) -16.2072 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) -42.1983 -DE/DX = 0.0 ! ! D12 D(5,2,3,9) 145.1575 -DE/DX = 0.0 ! ! D13 D(22,2,3,4) 150.2873 -DE/DX = 0.0 ! ! D14 D(22,2,3,9) -22.357 -DE/DX = 0.0 ! ! D15 D(3,2,22,23) 121.4863 -DE/DX = 0.0 ! ! D16 D(3,2,22,24) -123.1774 -DE/DX = 0.0 ! ! D17 D(3,2,22,25) -0.8531 -DE/DX = 0.0 ! ! D18 D(5,2,22,23) -46.9752 -DE/DX = 0.0 ! ! D19 D(5,2,22,24) 68.3611 -DE/DX = 0.0 ! ! D20 D(5,2,22,25) -169.3145 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -22.2514 -DE/DX = 0.0 ! ! D22 D(2,3,4,6) -179.3062 -DE/DX = 0.0 ! ! D23 D(9,3,4,1) 150.0284 -DE/DX = 0.0 ! ! D24 D(9,3,4,6) -7.0265 -DE/DX = 0.0 ! ! D25 D(2,3,9,10) 123.229 -DE/DX = 0.0 ! ! D26 D(2,3,9,11) -120.9687 -DE/DX = 0.0 ! ! D27 D(2,3,9,27) 1.3452 -DE/DX = 0.0 ! ! D28 D(4,3,9,10) -47.9264 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) 67.8759 -DE/DX = 0.0 ! ! D30 D(4,3,9,27) -169.8102 -DE/DX = 0.0 ! ! D31 D(1,4,6,7) 81.9115 -DE/DX = 0.0 ! ! D32 D(1,4,6,8) -158.3218 -DE/DX = 0.0 ! ! D33 D(1,4,6,12) -38.0764 -DE/DX = 0.0 ! ! D34 D(3,4,6,7) -122.4566 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) -2.6899 -DE/DX = 0.0 ! ! D36 D(3,4,6,12) 117.5556 -DE/DX = 0.0 ! ! D37 D(4,6,12,13) -145.585 -DE/DX = 0.0 ! ! D38 D(4,6,12,14) 98.5611 -DE/DX = 0.0 ! ! D39 D(4,6,12,15) -23.0274 -DE/DX = 0.0 ! ! D40 D(7,6,12,13) 92.5916 -DE/DX = 0.0 ! ! D41 D(7,6,12,14) -23.2623 -DE/DX = 0.0 ! ! D42 D(7,6,12,15) -144.8508 -DE/DX = 0.0 ! ! D43 D(8,6,12,13) -25.1413 -DE/DX = 0.0 ! ! D44 D(8,6,12,14) -140.9953 -DE/DX = 0.0 ! ! D45 D(8,6,12,15) 97.4163 -DE/DX = 0.0 ! ! D46 D(3,9,27,25) 40.0852 -DE/DX = 0.0 ! ! D47 D(3,9,27,28) -81.0955 -DE/DX = 0.0 ! ! D48 D(3,9,27,30) 162.3344 -DE/DX = 0.0 ! ! D49 D(10,9,27,25) -81.4608 -DE/DX = 0.0 ! ! D50 D(10,9,27,28) 157.3585 -DE/DX = 0.0 ! ! D51 D(10,9,27,30) 40.7884 -DE/DX = 0.0 ! ! D52 D(11,9,27,25) 162.135 -DE/DX = 0.0 ! ! D53 D(11,9,27,28) 40.9544 -DE/DX = 0.0 ! ! D54 D(11,9,27,30) -75.6157 -DE/DX = 0.0 ! ! D55 D(6,12,15,16) 175.6123 -DE/DX = 0.0 ! ! D56 D(6,12,15,17) -68.5341 -DE/DX = 0.0 ! ! D57 D(6,12,15,18) 52.62 -DE/DX = 0.0 ! ! D58 D(13,12,15,16) -61.6781 -DE/DX = 0.0 ! ! D59 D(13,12,15,17) 54.1755 -DE/DX = 0.0 ! ! D60 D(13,12,15,18) 175.3297 -DE/DX = 0.0 ! ! D61 D(14,12,15,16) 54.1697 -DE/DX = 0.0 ! ! D62 D(14,12,15,17) 170.0233 -DE/DX = 0.0 ! ! D63 D(14,12,15,18) -68.8226 -DE/DX = 0.0 ! ! D64 D(12,15,18,1) -17.1306 -DE/DX = 0.0 ! ! D65 D(12,15,18,19) -139.9361 -DE/DX = 0.0 ! ! D66 D(12,15,18,20) 103.1921 -DE/DX = 0.0 ! ! D67 D(16,15,18,1) -139.9911 -DE/DX = 0.0 ! ! D68 D(16,15,18,19) 97.2033 -DE/DX = 0.0 ! ! D69 D(16,15,18,20) -19.6684 -DE/DX = 0.0 ! ! D70 D(17,15,18,1) 104.2541 -DE/DX = 0.0 ! ! D71 D(17,15,18,19) -18.5514 -DE/DX = 0.0 ! ! D72 D(17,15,18,20) -135.4232 -DE/DX = 0.0 ! ! D73 D(2,22,25,26) -79.2003 -DE/DX = 0.0 ! ! D74 D(2,22,25,27) 41.906 -DE/DX = 0.0 ! ! D75 D(2,22,25,29) 164.1978 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 158.5531 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) -80.3406 -DE/DX = 0.0 ! ! D78 D(23,22,25,29) 41.9512 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 42.8561 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) 163.9623 -DE/DX = 0.0 ! ! D81 D(24,22,25,29) -73.7458 -DE/DX = 0.0 ! ! D82 D(22,25,27,9) -62.7117 -DE/DX = 0.0 ! ! D83 D(22,25,27,28) 58.5323 -DE/DX = 0.0 ! ! D84 D(22,25,27,30) 175.1872 -DE/DX = 0.0 ! ! D85 D(26,25,27,9) 58.4649 -DE/DX = 0.0 ! ! D86 D(26,25,27,28) 179.7089 -DE/DX = 0.0 ! ! D87 D(26,25,27,30) -63.6362 -DE/DX = 0.0 ! ! D88 D(29,25,27,9) 175.1409 -DE/DX = 0.0 ! ! D89 D(29,25,27,28) -63.6152 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:44:01 2018.