Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/CPD_Dimer/Gau-53206.inp" -scrdir="/Users/tam10/Documents/CompLab/CPD_Dimer/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 53224. 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). 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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: EM64M-G09RevD.01 24-Apr-2013 28-Sep-2016 ****************************************** %chk=Cope_321.chk ------------------------------------------------------------ # opt=(calcfc,ts,noeigen) freq b3lyp/3-21g geom=connectivity ------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.85853 -0.80108 0.42868 H -2.78887 -1.14822 -0.04889 H -1.78102 -1.29788 1.40222 C -0.65281 -1.06726 -0.49289 C -0.60489 0.1363 -1.36714 H -0.19535 0.16345 -2.36874 C -1.8202 0.70365 0.47359 C -1.30437 1.1633 -0.72803 H -1.32855 2.19601 -1.06378 H -0.66029 -2.02607 -1.01892 H -2.36789 1.30322 1.19315 C 0.65281 -1.06726 0.49289 C 0.60489 0.1363 1.36714 C 1.85853 -0.80108 -0.42868 C 1.30437 1.1633 0.72803 H 2.78887 -1.14822 0.04889 H 1.78102 -1.29788 -1.40222 C 1.8202 0.70365 -0.47359 H 1.32855 2.19601 1.06378 H 2.36789 1.30322 -1.19315 H 0.19535 0.16345 2.36874 H 0.66029 -2.02607 1.01892 Add virtual bond connecting atoms C12 and C4 Dist= 3.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1019 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0957 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5408 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5059 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4884 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0936 calculate D2E/DX2 analytically ! ! R7 R(4,12) 1.636 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0824 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.3973 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.3861 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.085 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0862 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4884 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(12,22) 1.0936 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.3973 calculate D2E/DX2 analytically ! ! R17 R(13,21) 1.0824 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1019 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.0957 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.5059 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.3861 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.0862 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5763 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.3078 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 110.4402 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.4372 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 115.1352 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 99.8196 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 103.6995 calculate D2E/DX2 analytically ! ! A8 A(1,4,10) 115.7091 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 105.3149 calculate D2E/DX2 analytically ! ! A10 A(5,4,10) 115.2544 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 109.1626 calculate D2E/DX2 analytically ! ! A12 A(10,4,12) 107.1746 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 125.1697 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 108.0325 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 126.4556 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 108.3594 calculate D2E/DX2 analytically ! ! A17 A(1,7,11) 123.9937 calculate D2E/DX2 analytically ! ! A18 A(8,7,11) 125.418 calculate D2E/DX2 analytically ! ! A19 A(5,8,7) 109.8213 calculate D2E/DX2 analytically ! ! A20 A(5,8,9) 124.6494 calculate D2E/DX2 analytically ! ! A21 A(7,8,9) 125.0977 calculate D2E/DX2 analytically ! ! A22 A(4,12,13) 109.1627 calculate D2E/DX2 analytically ! ! A23 A(4,12,14) 105.3149 calculate D2E/DX2 analytically ! ! A24 A(4,12,22) 107.1746 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 103.6995 calculate D2E/DX2 analytically ! ! A26 A(13,12,22) 115.2543 calculate D2E/DX2 analytically ! ! A27 A(14,12,22) 115.7091 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 108.0325 calculate D2E/DX2 analytically ! ! A29 A(12,13,21) 125.1698 calculate D2E/DX2 analytically ! ! A30 A(15,13,21) 126.4556 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 110.3078 calculate D2E/DX2 analytically ! ! A32 A(12,14,17) 113.4372 calculate D2E/DX2 analytically ! ! A33 A(12,14,18) 99.8196 calculate D2E/DX2 analytically ! ! A34 A(16,14,17) 107.5762 calculate D2E/DX2 analytically ! ! A35 A(16,14,18) 110.4402 calculate D2E/DX2 analytically ! ! A36 A(17,14,18) 115.1352 calculate D2E/DX2 analytically ! ! A37 A(13,15,18) 109.8213 calculate D2E/DX2 analytically ! ! A38 A(13,15,19) 124.6494 calculate D2E/DX2 analytically ! ! A39 A(18,15,19) 125.0977 calculate D2E/DX2 analytically ! ! A40 A(14,18,15) 108.3594 calculate D2E/DX2 analytically ! ! A41 A(14,18,20) 123.9937 calculate D2E/DX2 analytically ! ! A42 A(15,18,20) 125.418 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 86.5499 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,10) -40.6603 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -158.8012 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -152.6949 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,10) 80.0949 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) -38.046 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -29.6794 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,10) -156.8895 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,12) 84.9696 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -85.6761 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,11) 78.1208 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 152.2619 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,11) -43.9413 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) 30.4531 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,11) -165.75 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,6) -153.1852 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 20.4488 calculate D2E/DX2 analytically ! ! D18 D(10,4,5,6) -25.6911 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,8) 147.9429 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,6) 94.944 calculate D2E/DX2 analytically ! ! D21 D(12,4,5,8) -91.422 calculate D2E/DX2 analytically ! ! D22 D(1,4,12,13) -48.5618 calculate D2E/DX2 analytically ! ! D23 D(1,4,12,14) -159.3625 calculate D2E/DX2 analytically ! ! D24 D(1,4,12,22) 76.8991 calculate D2E/DX2 analytically ! ! D25 D(5,4,12,13) 62.2389 calculate D2E/DX2 analytically ! ! D26 D(5,4,12,14) -48.5618 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,22) -172.3003 calculate D2E/DX2 analytically ! ! D28 D(10,4,12,13) -172.3002 calculate D2E/DX2 analytically ! ! D29 D(10,4,12,14) 76.8991 calculate D2E/DX2 analytically ! ! D30 D(10,4,12,22) -46.8394 calculate D2E/DX2 analytically ! ! D31 D(4,5,8,7) -1.2483 calculate D2E/DX2 analytically ! ! D32 D(4,5,8,9) 171.5254 calculate D2E/DX2 analytically ! ! D33 D(6,5,8,7) 172.2813 calculate D2E/DX2 analytically ! ! D34 D(6,5,8,9) -14.945 calculate D2E/DX2 analytically ! ! D35 D(1,7,8,5) -19.4114 calculate D2E/DX2 analytically ! ! D36 D(1,7,8,9) 167.8546 calculate D2E/DX2 analytically ! ! D37 D(11,7,8,5) 177.0811 calculate D2E/DX2 analytically ! ! D38 D(11,7,8,9) 4.3471 calculate D2E/DX2 analytically ! ! D39 D(4,12,13,15) -91.422 calculate D2E/DX2 analytically ! ! D40 D(4,12,13,21) 94.944 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 20.4488 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,21) -153.1852 calculate D2E/DX2 analytically ! ! D43 D(22,12,13,15) 147.9429 calculate D2E/DX2 analytically ! ! D44 D(22,12,13,21) -25.6912 calculate D2E/DX2 analytically ! ! D45 D(4,12,14,16) -158.8012 calculate D2E/DX2 analytically ! ! D46 D(4,12,14,17) -38.046 calculate D2E/DX2 analytically ! ! D47 D(4,12,14,18) 84.9695 calculate D2E/DX2 analytically ! ! D48 D(13,12,14,16) 86.5499 calculate D2E/DX2 analytically ! ! D49 D(13,12,14,17) -152.695 calculate D2E/DX2 analytically ! ! D50 D(13,12,14,18) -29.6794 calculate D2E/DX2 analytically ! ! D51 D(22,12,14,16) -40.6602 calculate D2E/DX2 analytically ! ! D52 D(22,12,14,17) 80.0949 calculate D2E/DX2 analytically ! ! D53 D(22,12,14,18) -156.8895 calculate D2E/DX2 analytically ! ! D54 D(12,13,15,18) -1.2484 calculate D2E/DX2 analytically ! ! D55 D(12,13,15,19) 171.5254 calculate D2E/DX2 analytically ! ! D56 D(21,13,15,18) 172.2813 calculate D2E/DX2 analytically ! ! D57 D(21,13,15,19) -14.9449 calculate D2E/DX2 analytically ! ! D58 D(12,14,18,15) 30.4531 calculate D2E/DX2 analytically ! ! D59 D(12,14,18,20) -165.75 calculate D2E/DX2 analytically ! ! D60 D(16,14,18,15) -85.6762 calculate D2E/DX2 analytically ! ! D61 D(16,14,18,20) 78.1208 calculate D2E/DX2 analytically ! ! D62 D(17,14,18,15) 152.2619 calculate D2E/DX2 analytically ! ! D63 D(17,14,18,20) -43.9412 calculate D2E/DX2 analytically ! ! D64 D(13,15,18,14) -19.4114 calculate D2E/DX2 analytically ! ! D65 D(13,15,18,20) 177.081 calculate D2E/DX2 analytically ! ! D66 D(19,15,18,14) 167.8546 calculate D2E/DX2 analytically ! ! D67 D(19,15,18,20) 4.347 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 132 maximum allowed number of steps= 132. 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 -1.858532 -0.801076 0.428684 2 1 0 -2.788868 -1.148221 -0.048888 3 1 0 -1.781020 -1.297876 1.402221 4 6 0 -0.652805 -1.067262 -0.492886 5 6 0 -0.604885 0.136303 -1.367143 6 1 0 -0.195350 0.163454 -2.368739 7 6 0 -1.820195 0.703654 0.473593 8 6 0 -1.304370 1.163295 -0.728025 9 1 0 -1.328551 2.196006 -1.063778 10 1 0 -0.660286 -2.026065 -1.018918 11 1 0 -2.367888 1.303221 1.193151 12 6 0 0.652805 -1.067262 0.492885 13 6 0 0.604885 0.136302 1.367143 14 6 0 1.858532 -0.801076 -0.428684 15 6 0 1.304370 1.163295 0.728025 16 1 0 2.788868 -1.148221 0.048887 17 1 0 1.781020 -1.297876 -1.402221 18 6 0 1.820195 0.703654 -0.473593 19 1 0 1.328551 2.196006 1.063778 20 1 0 2.367887 1.303221 -1.193151 21 1 0 0.195350 0.163454 2.368739 22 1 0 0.660286 -2.026065 1.018917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101866 0.000000 3 H 1.095716 1.773097 0.000000 4 C 1.540754 2.183221 2.217540 0.000000 5 C 2.382290 2.856148 3.333098 1.488352 0.000000 6 H 3.394417 3.718674 4.343958 2.289706 1.082428 7 C 1.505888 2.154241 2.206809 2.330885 2.277537 8 C 2.346023 2.829853 3.289758 2.335639 1.397306 9 H 3.389812 3.787662 4.300359 3.381045 2.204110 10 H 2.243199 2.498485 2.765541 1.093649 2.190928 11 H 2.296066 2.780189 2.674664 3.376895 3.320389 12 C 2.526221 3.484994 2.608367 1.635959 2.547559 13 C 2.797822 3.895215 2.783997 2.547559 2.989960 14 C 3.814662 4.675797 4.104310 2.526221 2.797822 15 C 3.735279 4.764588 4.003940 3.208823 3.014912 16 H 4.675797 5.578593 4.768415 3.484994 3.895215 17 H 4.104310 4.768415 4.533544 2.608367 2.783998 18 C 4.075702 4.985306 4.526980 3.041750 2.646003 19 H 4.420785 5.419873 4.689476 4.122850 3.726919 20 H 4.992097 5.823318 5.542120 3.903094 3.198335 21 H 2.985392 4.058444 2.641151 3.228456 3.820723 22 H 2.862415 3.715842 2.576268 2.220149 3.459736 6 7 8 9 10 6 H 0.000000 7 C 3.318251 0.000000 8 C 2.218457 1.386085 0.000000 9 H 2.668021 2.198258 1.086189 0.000000 10 H 2.613843 3.320293 3.266723 4.274865 0.000000 11 H 4.325049 1.084994 2.200356 2.640268 4.346642 12 C 3.228455 3.041750 3.208822 4.122850 2.220149 13 C 3.820723 2.646003 3.014913 3.726920 3.459736 14 C 2.985392 4.075702 3.735279 4.420785 2.862415 15 C 3.583126 3.168424 2.987575 3.348033 4.133243 16 H 4.058444 4.985306 4.764588 5.419872 3.715842 17 H 2.641151 4.526980 4.003940 4.689476 2.576268 18 C 2.818832 3.761595 3.168424 3.534124 3.728476 19 H 4.270330 3.534124 3.348033 3.403922 5.110673 20 H 3.041588 4.547257 3.704240 3.804925 4.503813 21 H 4.753561 2.818832 3.583126 4.270330 4.123388 22 H 4.123387 3.728476 4.133243 5.110673 2.428308 11 12 13 14 15 11 H 0.000000 12 C 3.903095 0.000000 13 C 3.198336 1.488351 0.000000 14 C 4.992098 1.540754 2.382289 0.000000 15 C 3.704241 2.335640 1.397307 2.346023 0.000000 16 H 5.823319 2.183221 2.856148 1.101866 2.829853 17 H 5.542120 2.217539 3.333097 1.095716 3.289758 18 C 4.547258 2.330885 2.277537 1.505888 1.386085 19 H 3.804926 3.381046 2.204111 3.389812 1.086189 20 H 5.303018 3.376894 3.320389 2.296066 2.200356 21 H 3.041589 2.289706 1.082428 3.394417 2.218457 22 H 4.503814 1.093649 2.190927 2.243199 3.266723 16 17 18 19 20 16 H 0.000000 17 H 1.773096 0.000000 18 C 2.154241 2.206809 0.000000 19 H 3.787662 4.300359 2.198258 0.000000 20 H 2.780189 2.674664 1.084993 2.640268 0.000000 21 H 3.718675 4.343958 3.318251 2.668021 4.325049 22 H 2.498485 2.765540 3.320292 4.274865 4.346641 21 22 21 H 0.000000 22 H 2.613844 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.858532 -0.801076 0.428684 2 1 0 -2.788868 -1.148221 -0.048888 3 1 0 -1.781020 -1.297876 1.402221 4 6 0 -0.652805 -1.067262 -0.492886 5 6 0 -0.604885 0.136303 -1.367143 6 1 0 -0.195350 0.163454 -2.368739 7 6 0 -1.820195 0.703654 0.473593 8 6 0 -1.304370 1.163295 -0.728025 9 1 0 -1.328551 2.196006 -1.063778 10 1 0 -0.660286 -2.026065 -1.018918 11 1 0 -2.367888 1.303221 1.193151 12 6 0 0.652805 -1.067262 0.492885 13 6 0 0.604885 0.136302 1.367143 14 6 0 1.858532 -0.801076 -0.428684 15 6 0 1.304370 1.163295 0.728025 16 1 0 2.788868 -1.148221 0.048887 17 1 0 1.781020 -1.297876 -1.402221 18 6 0 1.820195 0.703654 -0.473593 19 1 0 1.328551 2.196006 1.063778 20 1 0 2.367887 1.303221 -1.193151 21 1 0 0.195350 0.163454 2.368739 22 1 0 0.660286 -2.026065 1.018917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3996282 1.4201417 1.3463882 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 528.8106313271 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.72D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22483082. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.065192530 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0084 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 114 NOA= 36 NOB= 36 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=22428696. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 4.07D-15 1.45D-09 XBig12= 8.70D-02 9.80D-02. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.07D-15 1.45D-09 XBig12= 2.14D-02 4.49D-02. 63 vectors produced by pass 2 Test12= 4.07D-15 1.45D-09 XBig12= 9.99D-05 1.45D-03. 63 vectors produced by pass 3 Test12= 4.07D-15 1.45D-09 XBig12= 1.80D-07 6.00D-05. 63 vectors produced by pass 4 Test12= 4.07D-15 1.45D-09 XBig12= 1.48D-10 1.37D-06. 35 vectors produced by pass 5 Test12= 4.07D-15 1.45D-09 XBig12= 8.83D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 350 with 69 vectors. 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12637 -10.12579 -10.11686 -10.11675 -10.11504 Alpha occ. eigenvalues -- -10.11493 -10.11394 -10.11366 -10.10944 -10.10863 Alpha occ. eigenvalues -- -0.87399 -0.83064 -0.72827 -0.70422 -0.68274 Alpha occ. eigenvalues -- -0.66756 -0.56696 -0.54540 -0.52670 -0.51098 Alpha occ. eigenvalues -- -0.50723 -0.49025 -0.45667 -0.41878 -0.38457 Alpha occ. eigenvalues -- -0.37766 -0.37231 -0.36547 -0.36239 -0.35067 Alpha occ. eigenvalues -- -0.33849 -0.32426 -0.31563 -0.29078 -0.23930 Alpha occ. eigenvalues -- -0.16764 Alpha virt. eigenvalues -- -0.02683 0.03921 0.08040 0.11992 0.15098 Alpha virt. eigenvalues -- 0.16363 0.17186 0.17208 0.18507 0.19460 Alpha virt. eigenvalues -- 0.19882 0.20449 0.21392 0.21716 0.22487 Alpha virt. eigenvalues -- 0.24251 0.24479 0.24536 0.25637 0.28673 Alpha virt. eigenvalues -- 0.31698 0.36382 0.40979 0.42053 0.43658 Alpha virt. eigenvalues -- 0.44621 0.67966 0.68167 0.71013 0.71821 Alpha virt. eigenvalues -- 0.73001 0.73510 0.74257 0.75836 0.76134 Alpha virt. eigenvalues -- 0.77617 0.78017 0.79540 0.80711 0.82893 Alpha virt. eigenvalues -- 0.85578 0.86830 0.87516 0.93293 0.94176 Alpha virt. eigenvalues -- 0.96257 0.96865 0.99218 1.00131 1.00549 Alpha virt. eigenvalues -- 1.02093 1.02350 1.04162 1.04941 1.05307 Alpha virt. eigenvalues -- 1.06723 1.08266 1.11265 1.12065 1.14694 Alpha virt. eigenvalues -- 1.18962 1.22833 1.32221 1.32364 1.36820 Alpha virt. eigenvalues -- 1.41435 1.44224 1.44945 1.47878 1.65827 Alpha virt. eigenvalues -- 1.74884 1.78620 2.01394 2.14776 2.18729 Alpha virt. eigenvalues -- 2.32450 2.41554 2.75490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.398696 0.356670 0.367707 0.286765 -0.105803 0.003200 2 H 0.356670 0.550400 -0.030807 -0.037987 0.003161 -0.000035 3 H 0.367707 -0.030807 0.546831 -0.035945 0.005046 -0.000052 4 C 0.286765 -0.037987 -0.035945 5.607624 0.352123 -0.034531 5 C -0.105803 0.003161 0.005046 0.352123 5.320042 0.390778 6 H 0.003200 -0.000035 -0.000052 -0.034531 0.390778 0.493780 7 C 0.323469 -0.049341 -0.037784 -0.125803 -0.121495 0.004335 8 C -0.118652 -0.000962 0.004029 -0.106041 0.441970 -0.033096 9 H 0.004039 -0.000067 -0.000051 0.004201 -0.037172 -0.001656 10 H -0.030173 -0.001334 -0.000423 0.383475 -0.037712 -0.001353 11 H -0.032128 0.000153 -0.001011 0.003457 0.004646 -0.000060 12 C -0.072110 0.004134 -0.002980 0.147911 -0.083559 0.000417 13 C -0.016549 0.001526 -0.000899 -0.083559 -0.038543 0.000018 14 C 0.004802 -0.000072 0.000170 -0.072110 -0.016549 0.000451 15 C 0.000090 -0.000027 0.000217 0.001594 0.001197 -0.000128 16 H -0.000072 0.000000 0.000000 0.004134 0.001526 -0.000014 17 H 0.000170 0.000000 -0.000006 -0.002980 -0.000899 0.001137 18 C 0.000422 -0.000049 0.000034 -0.005369 0.060579 -0.001873 19 H 0.000007 0.000000 0.000000 -0.000142 0.000489 -0.000002 20 H 0.000005 0.000000 0.000000 -0.000025 -0.002089 0.000113 21 H 0.000451 -0.000014 0.001137 0.000417 0.000018 -0.000002 22 H -0.002113 -0.000039 0.002152 -0.034341 0.003231 -0.000025 7 8 9 10 11 12 1 C 0.323469 -0.118652 0.004039 -0.030173 -0.032128 -0.072110 2 H -0.049341 -0.000962 -0.000067 -0.001334 0.000153 0.004134 3 H -0.037784 0.004029 -0.000051 -0.000423 -0.001011 -0.002980 4 C -0.125803 -0.106041 0.004201 0.383475 0.003457 0.147911 5 C -0.121495 0.441970 -0.037172 -0.037712 0.004646 -0.083559 6 H 0.004335 -0.033096 -0.001656 -0.001353 -0.000060 0.000417 7 C 5.350699 0.452336 -0.037789 0.004324 0.390899 -0.005369 8 C 0.452336 5.159116 0.390296 0.004101 -0.036474 0.001594 9 H -0.037789 0.390296 0.508055 -0.000047 -0.002061 -0.000142 10 H 0.004324 0.004101 -0.000047 0.528661 -0.000061 -0.034341 11 H 0.390899 -0.036474 -0.002061 -0.000061 0.506749 -0.000025 12 C -0.005369 0.001594 -0.000142 -0.034341 -0.000025 5.607624 13 C 0.060580 0.001197 0.000489 0.003231 -0.002089 0.352123 14 C 0.000422 0.000090 0.000007 -0.002113 0.000005 0.286765 15 C -0.007533 -0.020028 0.000170 -0.000174 0.000054 -0.106041 16 H -0.000049 -0.000027 0.000000 -0.000039 0.000000 -0.037987 17 H 0.000034 0.000217 0.000000 0.002152 0.000000 -0.035945 18 C -0.005047 -0.007533 -0.000324 0.000305 0.000021 -0.125803 19 H -0.000324 0.000170 0.000021 0.000001 0.000022 0.004201 20 H 0.000021 0.000054 0.000022 0.000003 0.000000 0.003457 21 H -0.001873 -0.000128 -0.000002 -0.000025 0.000113 -0.034531 22 H 0.000305 -0.000174 0.000001 -0.002571 0.000003 0.383475 13 14 15 16 17 18 1 C -0.016549 0.004802 0.000090 -0.000072 0.000170 0.000422 2 H 0.001526 -0.000072 -0.000027 0.000000 0.000000 -0.000049 3 H -0.000899 0.000170 0.000217 0.000000 -0.000006 0.000034 4 C -0.083559 -0.072110 0.001594 0.004134 -0.002980 -0.005369 5 C -0.038543 -0.016549 0.001197 0.001526 -0.000899 0.060579 6 H 0.000018 0.000451 -0.000128 -0.000014 0.001137 -0.001873 7 C 0.060580 0.000422 -0.007533 -0.000049 0.000034 -0.005047 8 C 0.001197 0.000090 -0.020028 -0.000027 0.000217 -0.007533 9 H 0.000489 0.000007 0.000170 0.000000 0.000000 -0.000324 10 H 0.003231 -0.002113 -0.000174 -0.000039 0.002152 0.000305 11 H -0.002089 0.000005 0.000054 0.000000 0.000000 0.000021 12 C 0.352123 0.286765 -0.106041 -0.037987 -0.035945 -0.125803 13 C 5.320043 -0.105803 0.441969 0.003161 0.005046 -0.121495 14 C -0.105803 5.398696 -0.118652 0.356670 0.367707 0.323469 15 C 0.441969 -0.118652 5.159116 -0.000962 0.004029 0.452336 16 H 0.003161 0.356670 -0.000962 0.550399 -0.030807 -0.049341 17 H 0.005046 0.367707 0.004029 -0.030807 0.546831 -0.037784 18 C -0.121495 0.323469 0.452336 -0.049341 -0.037784 5.350699 19 H -0.037172 0.004039 0.390296 -0.000067 -0.000051 -0.037789 20 H 0.004646 -0.032128 -0.036474 0.000153 -0.001011 0.390899 21 H 0.390778 0.003200 -0.033096 -0.000035 -0.000052 0.004335 22 H -0.037712 -0.030173 0.004101 -0.001334 -0.000423 0.004324 19 20 21 22 1 C 0.000007 0.000005 0.000451 -0.002113 2 H 0.000000 0.000000 -0.000014 -0.000039 3 H 0.000000 0.000000 0.001137 0.002152 4 C -0.000142 -0.000025 0.000417 -0.034341 5 C 0.000489 -0.002089 0.000018 0.003231 6 H -0.000002 0.000113 -0.000002 -0.000025 7 C -0.000324 0.000021 -0.001873 0.000305 8 C 0.000170 0.000054 -0.000128 -0.000174 9 H 0.000021 0.000022 -0.000002 0.000001 10 H 0.000001 0.000003 -0.000025 -0.002571 11 H 0.000022 0.000000 0.000113 0.000003 12 C 0.004201 0.003457 -0.034531 0.383475 13 C -0.037172 0.004646 0.390778 -0.037712 14 C 0.004039 -0.032128 0.003200 -0.030173 15 C 0.390296 -0.036474 -0.033096 0.004101 16 H -0.000067 0.000153 -0.000035 -0.001334 17 H -0.000051 -0.001011 -0.000052 -0.000423 18 C -0.037789 0.390899 0.004335 0.004324 19 H 0.508055 -0.002061 -0.001656 -0.000047 20 H -0.002061 0.506748 -0.000060 -0.000061 21 H -0.001656 -0.000060 0.493780 -0.001353 22 H -0.000047 -0.000061 -0.001353 0.528661 Mulliken charges: 1 1 C -0.368893 2 H 0.204690 3 H 0.182633 4 C -0.252869 5 C -0.140988 6 H 0.178597 7 C -0.195019 8 C -0.132056 9 H 0.172008 10 H 0.184113 11 H 0.167786 12 C -0.252870 13 C -0.140988 14 C -0.368893 15 C -0.132056 16 H 0.204690 17 H 0.182633 18 C -0.195019 19 H 0.172008 20 H 0.167786 21 H 0.178597 22 H 0.184113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018429 4 C -0.068756 5 C 0.037609 7 C -0.027233 8 C 0.039951 12 C -0.068756 13 C 0.037609 14 C 0.018429 15 C 0.039952 18 C -0.027233 APT charges: 1 1 C -1.106376 2 H 0.529847 3 H 0.415967 4 C -0.420462 5 C -0.501551 6 H 0.519254 7 C -0.599337 8 C -0.490888 9 H 0.551603 10 H 0.503322 11 H 0.598620 12 C -0.420462 13 C -0.501551 14 C -1.106376 15 C -0.490887 16 H 0.529848 17 H 0.415967 18 C -0.599337 19 H 0.551603 20 H 0.598619 21 H 0.519254 22 H 0.503322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.160561 4 C 0.082860 5 C 0.017703 7 C -0.000718 8 C 0.060716 12 C 0.082860 13 C 0.017703 14 C -0.160561 15 C 0.060716 18 C -0.000718 Electronic spatial extent (au): = 1127.6074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2992 Z= 0.0000 Tot= 0.2992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8949 YY= -57.0769 ZZ= -58.8031 XY= 0.0000 XZ= -3.0725 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6366 YY= 2.1814 ZZ= 0.4552 XY= 0.0000 XZ= -3.0725 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.3059 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4802 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.7902 YYZ= 0.0000 XYZ= -1.1421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -815.7928 YYYY= -379.3620 ZZZZ= -327.6325 XXXY= 0.0000 XXXZ= -21.9801 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -14.4636 ZZZY= 0.0000 XXYY= -192.4515 XXZZ= -195.6389 YYZZ= -117.5732 XXYZ= 0.0000 YYXZ= -0.0968 ZZXY= 0.0000 N-N= 5.288106313271D+02 E-N=-1.951403501769D+03 KE= 3.828331068016D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 243.019 0.000 139.070 -1.105 0.000 174.878 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 -0.004997420 -0.006350019 0.006650511 2 1 0.000661357 0.000806029 -0.001402355 3 1 0.001460526 0.001021569 -0.000672779 4 6 0.002482724 -0.007348007 -0.005646473 5 6 0.008254130 0.002951246 -0.005066135 6 1 -0.000501900 -0.000254260 0.002381756 7 6 0.000461263 0.007060716 0.006662328 8 6 0.002194968 0.005544550 -0.000255326 9 1 0.000023958 -0.002767529 0.000889070 10 1 -0.000212988 0.000995635 0.000535854 11 1 0.001270168 -0.001659920 -0.001328853 12 6 -0.002482820 -0.007348270 0.005646826 13 6 -0.008253926 0.002952009 0.005065894 14 6 0.004997345 -0.006349906 -0.006650911 15 6 -0.002195131 0.005544083 0.000255451 16 1 -0.000661180 0.000805959 0.001402564 17 1 -0.001460539 0.001021603 0.000672725 18 6 -0.000461455 0.007060635 -0.006662067 19 1 -0.000023986 -0.002767548 -0.000889044 20 1 -0.001269956 -0.001659749 0.001328627 21 1 0.000501888 -0.000254405 -0.002381774 22 1 0.000212974 0.000995578 -0.000535887 ------------------------------------------------------------------- Cartesian Forces: Max 0.008254130 RMS 0.003744618 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010507187 RMS 0.003105688 Search for a saddle point. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02795 0.00671 0.01033 0.01102 0.01134 Eigenvalues --- 0.01313 0.01930 0.01944 0.02001 0.02323 Eigenvalues --- 0.02674 0.03168 0.03947 0.04197 0.04448 Eigenvalues --- 0.04649 0.04753 0.05247 0.05849 0.06423 Eigenvalues --- 0.06813 0.06821 0.07803 0.08251 0.09189 Eigenvalues --- 0.09661 0.10371 0.10841 0.10856 0.11264 Eigenvalues --- 0.11436 0.13245 0.15601 0.19575 0.19839 Eigenvalues --- 0.22840 0.23925 0.24153 0.25420 0.26685 Eigenvalues --- 0.27013 0.29782 0.32126 0.32340 0.32555 Eigenvalues --- 0.33970 0.33977 0.34148 0.34294 0.35918 Eigenvalues --- 0.35959 0.36105 0.36242 0.36492 0.36660 Eigenvalues --- 0.36970 0.37395 0.41239 0.46279 0.46751 Eigenvectors required to have negative eigenvalues: D21 D39 D33 D56 D9 1 0.28161 -0.28161 0.22148 -0.22148 -0.17908 D47 A9 A23 D8 D53 1 0.17908 -0.17114 0.17114 -0.16530 0.16530 RFO step: Lambda0=3.157196726D-16 Lambda=-7.80675316D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09483663 RMS(Int)= 0.00247097 Iteration 2 RMS(Cart)= 0.00431635 RMS(Int)= 0.00044509 Iteration 3 RMS(Cart)= 0.00000884 RMS(Int)= 0.00044505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08223 -0.00020 0.00000 -0.00479 -0.00479 2.07743 R2 2.07060 -0.00096 0.00000 -0.00230 -0.00230 2.06831 R3 2.91160 0.00317 0.00000 0.01926 0.01946 2.93107 R4 2.84572 0.00625 0.00000 0.02432 0.02421 2.86993 R5 2.81258 0.00325 0.00000 0.04813 0.04855 2.86112 R6 2.06670 -0.00113 0.00000 -0.00482 -0.00482 2.06187 R7 3.09151 -0.01051 0.00000 -0.04914 -0.04914 3.04237 R8 2.04549 -0.00240 0.00000 -0.00625 -0.00625 2.03925 R9 2.64053 0.00348 0.00000 -0.00349 -0.00357 2.63696 R10 2.61932 0.00415 0.00000 0.01128 0.01080 2.63012 R11 2.05034 -0.00244 0.00000 -0.00557 -0.00557 2.04477 R12 2.05260 -0.00291 0.00000 -0.00730 -0.00730 2.04530 R13 2.81258 0.00325 0.00000 0.04813 0.04855 2.86112 R14 2.91160 0.00317 0.00000 0.01926 0.01946 2.93107 R15 2.06670 -0.00113 0.00000 -0.00482 -0.00482 2.06187 R16 2.64053 0.00348 0.00000 -0.00349 -0.00357 2.63696 R17 2.04549 -0.00240 0.00000 -0.00625 -0.00625 2.03925 R18 2.08223 -0.00020 0.00000 -0.00479 -0.00479 2.07743 R19 2.07060 -0.00096 0.00000 -0.00230 -0.00230 2.06831 R20 2.84572 0.00625 0.00000 0.02432 0.02421 2.86993 R21 2.61932 0.00415 0.00000 0.01128 0.01080 2.63012 R22 2.05260 -0.00291 0.00000 -0.00730 -0.00730 2.04530 R23 2.05034 -0.00244 0.00000 -0.00557 -0.00557 2.04477 A1 1.87756 0.00061 0.00000 0.02226 0.02240 1.89996 A2 1.92523 -0.00092 0.00000 0.01797 0.01799 1.94322 A3 1.92755 0.00286 0.00000 0.01046 0.01057 1.93811 A4 1.97985 0.00154 0.00000 -0.01918 -0.01957 1.96028 A5 2.00949 -0.00127 0.00000 -0.00934 -0.01005 1.99944 A6 1.74218 -0.00293 0.00000 -0.02355 -0.02374 1.71843 A7 1.80990 0.00440 0.00000 0.00253 0.00155 1.81144 A8 2.01950 -0.00010 0.00000 0.01022 0.01055 2.03006 A9 1.83809 -0.00450 0.00000 -0.03626 -0.03701 1.80108 A10 2.01157 0.00060 0.00000 0.00442 0.00477 2.01634 A11 1.90525 -0.00890 0.00000 -0.04292 -0.04340 1.86184 A12 1.87055 0.00708 0.00000 0.05258 0.05300 1.92355 A13 2.18462 0.00063 0.00000 -0.00565 -0.00627 2.17836 A14 1.88552 -0.00233 0.00000 -0.01056 -0.01093 1.87460 A15 2.20707 0.00180 0.00000 0.00955 0.00868 2.21575 A16 1.89123 0.00121 0.00000 -0.00336 -0.00480 1.88642 A17 2.16410 -0.00107 0.00000 -0.01079 -0.01109 2.15301 A18 2.18896 0.00023 0.00000 -0.00269 -0.00291 2.18605 A19 1.91674 0.00084 0.00000 0.00106 -0.00007 1.91668 A20 2.17554 -0.00038 0.00000 -0.00492 -0.00524 2.17030 A21 2.18337 -0.00061 0.00000 -0.00313 -0.00330 2.18007 A22 1.90525 -0.00890 0.00000 -0.04292 -0.04340 1.86184 A23 1.83809 -0.00450 0.00000 -0.03626 -0.03701 1.80108 A24 1.87055 0.00708 0.00000 0.05258 0.05300 1.92355 A25 1.80990 0.00440 0.00000 0.00253 0.00155 1.81144 A26 2.01157 0.00060 0.00000 0.00442 0.00478 2.01634 A27 2.01950 -0.00010 0.00000 0.01022 0.01056 2.03006 A28 1.88552 -0.00233 0.00000 -0.01056 -0.01093 1.87460 A29 2.18462 0.00063 0.00000 -0.00565 -0.00627 2.17836 A30 2.20707 0.00180 0.00000 0.00955 0.00869 2.21575 A31 1.92523 -0.00092 0.00000 0.01796 0.01799 1.94322 A32 1.97985 0.00154 0.00000 -0.01918 -0.01957 1.96028 A33 1.74218 -0.00293 0.00000 -0.02355 -0.02374 1.71844 A34 1.87756 0.00061 0.00000 0.02226 0.02240 1.89996 A35 1.92755 0.00286 0.00000 0.01046 0.01057 1.93811 A36 2.00949 -0.00127 0.00000 -0.00934 -0.01005 1.99944 A37 1.91674 0.00084 0.00000 0.00106 -0.00006 1.91668 A38 2.17554 -0.00038 0.00000 -0.00492 -0.00524 2.17030 A39 2.18337 -0.00061 0.00000 -0.00313 -0.00330 2.18007 A40 1.89123 0.00121 0.00000 -0.00336 -0.00480 1.88642 A41 2.16410 -0.00107 0.00000 -0.01079 -0.01109 2.15301 A42 2.18896 0.00023 0.00000 -0.00269 -0.00291 2.18605 D1 1.51058 0.00322 0.00000 -0.02071 -0.02068 1.48990 D2 -0.70966 -0.00096 0.00000 -0.03530 -0.03539 -0.74505 D3 -2.77160 -0.00661 0.00000 -0.08155 -0.08153 -2.85313 D4 -2.66503 0.00440 0.00000 0.00780 0.00763 -2.65740 D5 1.39792 0.00023 0.00000 -0.00679 -0.00709 1.39083 D6 -0.66403 -0.00543 0.00000 -0.05304 -0.05322 -0.71725 D7 -0.51800 0.00178 0.00000 -0.02755 -0.02728 -0.54528 D8 -2.73824 -0.00239 0.00000 -0.04214 -0.04200 -2.78023 D9 1.48300 -0.00805 0.00000 -0.08839 -0.08813 1.39487 D10 -1.49533 -0.00052 0.00000 0.05727 0.05721 -1.43812 D11 1.36346 0.00086 0.00000 -0.00253 -0.00256 1.36091 D12 2.65747 -0.00265 0.00000 0.02638 0.02646 2.68393 D13 -0.76692 -0.00127 0.00000 -0.03343 -0.03331 -0.80023 D14 0.53151 -0.00195 0.00000 0.06975 0.06950 0.60100 D15 -2.89288 -0.00057 0.00000 0.00994 0.00973 -2.88315 D16 -2.67359 -0.00242 0.00000 0.04426 0.04387 -2.62972 D17 0.35690 -0.00143 0.00000 -0.01675 -0.01664 0.34026 D18 -0.44839 0.00128 0.00000 0.06240 0.06207 -0.38633 D19 2.58209 0.00227 0.00000 0.00139 0.00156 2.58365 D20 1.65709 0.00417 0.00000 0.10140 0.10106 1.75815 D21 -1.59561 0.00517 0.00000 0.04039 0.04056 -1.55505 D22 -0.84756 0.00100 0.00000 0.00035 0.00041 -0.84715 D23 -2.78140 0.00191 0.00000 0.03296 0.03163 -2.74977 D24 1.34214 0.00073 0.00000 0.01288 0.01215 1.35430 D25 1.08627 0.00009 0.00000 -0.03226 -0.03080 1.05547 D26 -0.84756 0.00100 0.00000 0.00035 0.00041 -0.84715 D27 -3.00721 -0.00018 0.00000 -0.01973 -0.01906 -3.02627 D28 -3.00721 -0.00018 0.00000 -0.01973 -0.01906 -3.02627 D29 1.34214 0.00073 0.00000 0.01288 0.01215 1.35430 D30 -0.81750 -0.00044 0.00000 -0.00719 -0.00732 -0.82482 D31 -0.02179 0.00146 0.00000 0.06584 0.06546 0.04367 D32 2.99368 0.00016 0.00000 0.00746 0.00726 3.00094 D33 3.00688 0.00237 0.00000 0.00257 0.00202 3.00890 D34 -0.26084 0.00107 0.00000 -0.05581 -0.05618 -0.31702 D35 -0.33879 -0.00017 0.00000 -0.08886 -0.08925 -0.42805 D36 2.92962 0.00112 0.00000 -0.03001 -0.03048 2.89914 D37 3.09065 -0.00132 0.00000 -0.02634 -0.02639 3.06425 D38 0.07587 -0.00003 0.00000 0.03252 0.03238 0.10825 D39 -1.59561 0.00517 0.00000 0.04039 0.04056 -1.55505 D40 1.65708 0.00417 0.00000 0.10140 0.10106 1.75815 D41 0.35690 -0.00143 0.00000 -0.01675 -0.01664 0.34026 D42 -2.67359 -0.00242 0.00000 0.04426 0.04387 -2.62972 D43 2.58209 0.00227 0.00000 0.00139 0.00156 2.58365 D44 -0.44840 0.00128 0.00000 0.06240 0.06207 -0.38633 D45 -2.77160 -0.00661 0.00000 -0.08156 -0.08153 -2.85313 D46 -0.66403 -0.00543 0.00000 -0.05304 -0.05322 -0.71725 D47 1.48300 -0.00805 0.00000 -0.08839 -0.08813 1.39487 D48 1.51058 0.00322 0.00000 -0.02071 -0.02068 1.48990 D49 -2.66503 0.00440 0.00000 0.00780 0.00763 -2.65740 D50 -0.51800 0.00178 0.00000 -0.02755 -0.02728 -0.54528 D51 -0.70965 -0.00096 0.00000 -0.03530 -0.03539 -0.74505 D52 1.39792 0.00023 0.00000 -0.00679 -0.00709 1.39083 D53 -2.73824 -0.00239 0.00000 -0.04214 -0.04200 -2.78023 D54 -0.02179 0.00146 0.00000 0.06584 0.06546 0.04367 D55 2.99368 0.00016 0.00000 0.00746 0.00726 3.00094 D56 3.00688 0.00237 0.00000 0.00257 0.00202 3.00890 D57 -0.26084 0.00107 0.00000 -0.05581 -0.05618 -0.31702 D58 0.53151 -0.00195 0.00000 0.06975 0.06950 0.60100 D59 -2.89288 -0.00057 0.00000 0.00994 0.00973 -2.88315 D60 -1.49533 -0.00052 0.00000 0.05728 0.05721 -1.43812 D61 1.36346 0.00086 0.00000 -0.00253 -0.00256 1.36091 D62 2.65747 -0.00265 0.00000 0.02638 0.02646 2.68393 D63 -0.76692 -0.00127 0.00000 -0.03343 -0.03331 -0.80023 D64 -0.33879 -0.00017 0.00000 -0.08887 -0.08926 -0.42805 D65 3.09065 -0.00132 0.00000 -0.02634 -0.02639 3.06425 D66 2.92962 0.00112 0.00000 -0.03001 -0.03048 2.89914 D67 0.07587 -0.00003 0.00000 0.03252 0.03238 0.10825 Item Value Threshold Converged? Maximum Force 0.010507 0.000450 NO RMS Force 0.003106 0.000300 NO Maximum Displacement 0.376933 0.001800 NO RMS Displacement 0.096061 0.001200 NO Predicted change in Energy=-4.547863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834186 -0.810315 0.416022 2 1 0 -2.784150 -1.063845 -0.075730 3 1 0 -1.772326 -1.350467 1.365937 4 6 0 -0.624002 -1.104272 -0.508537 5 6 0 -0.499383 0.148773 -1.349174 6 1 0 -0.111175 0.179336 -2.355586 7 6 0 -1.665374 0.694406 0.533357 8 6 0 -1.174187 1.169885 -0.678982 9 1 0 -1.153526 2.211232 -0.973270 10 1 0 -0.656941 -2.042336 -1.064812 11 1 0 -2.168424 1.293037 1.281295 12 6 0 0.624002 -1.104272 0.508536 13 6 0 0.499383 0.148773 1.349174 14 6 0 1.834186 -0.810315 -0.416022 15 6 0 1.174187 1.169885 0.678982 16 1 0 2.784150 -1.063845 0.075729 17 1 0 1.772326 -1.350467 -1.365938 18 6 0 1.665374 0.694406 -0.533358 19 1 0 1.153526 2.211232 0.973270 20 1 0 2.168423 1.293037 -1.281295 21 1 0 0.111175 0.179335 2.355585 22 1 0 0.656941 -2.042336 1.064811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099330 0.000000 3 H 1.094500 1.784473 0.000000 4 C 1.551053 2.203451 2.211993 0.000000 5 C 2.411942 2.883099 3.352601 1.514042 0.000000 6 H 3.410277 3.726666 4.353097 2.306996 1.079122 7 C 1.518700 2.171196 2.210460 2.324918 2.280608 8 C 2.357080 2.818766 3.300248 2.345964 1.395417 9 H 3.394581 3.767046 4.305868 3.389534 2.196120 10 H 2.257576 2.541800 2.762482 1.091096 2.215095 11 H 2.298805 2.788463 2.674354 3.366872 3.318795 12 C 2.477430 3.458106 2.556977 1.609953 2.506632 13 C 2.690012 3.779203 2.721886 2.506632 2.877258 14 C 3.761549 4.637790 4.058826 2.477429 2.690012 15 C 3.611184 4.607338 3.937768 3.132965 2.820801 16 H 4.637791 5.570359 4.744287 3.458106 3.779203 17 H 4.058826 4.744287 4.475231 2.556977 2.721885 18 C 3.925867 4.806155 4.427935 2.911546 2.376856 19 H 4.285638 5.227984 4.626067 4.043256 3.518464 20 H 4.829685 5.615715 5.433733 3.760570 2.903642 21 H 2.919888 3.979911 2.620548 3.223558 3.754857 22 H 2.853860 3.754915 2.543756 2.235219 3.459099 6 7 8 9 10 6 H 0.000000 7 C 3.320666 0.000000 8 C 2.218599 1.391802 0.000000 9 H 2.669437 2.198335 1.082329 0.000000 10 H 2.626744 3.325784 3.276396 4.283435 0.000000 11 H 4.324292 1.082048 2.201445 2.637453 4.348966 12 C 3.223558 2.911546 3.132966 4.043256 2.235219 13 C 3.754858 2.376856 2.820801 3.518464 3.459099 14 C 2.919887 3.925867 3.611184 4.285638 2.853860 15 C 3.441212 2.882775 2.712733 3.038517 4.088057 16 H 3.979911 4.806156 4.607338 5.227984 3.754915 17 H 2.620548 4.427935 3.937768 4.626067 2.543756 18 C 2.596524 3.497394 2.882775 3.231173 3.628408 19 H 4.099920 3.231174 3.038517 3.018527 5.052169 20 H 2.755176 4.283611 3.398675 3.460247 4.376558 21 H 4.716415 2.596524 3.441212 4.099920 4.150294 22 H 4.150294 3.628409 4.088057 5.052169 2.502315 11 12 13 14 15 11 H 0.000000 12 C 3.760570 0.000000 13 C 2.903642 1.514042 0.000000 14 C 4.829685 1.551053 2.411942 0.000000 15 C 3.398675 2.345964 1.395417 2.357080 0.000000 16 H 5.615716 2.203451 2.883099 1.099330 2.818766 17 H 5.433733 2.211993 3.352601 1.094500 3.300248 18 C 4.283612 2.324918 2.280608 1.518700 1.391802 19 H 3.460247 3.389534 2.196120 3.394580 1.082329 20 H 5.037371 3.366872 3.318795 2.298805 2.201445 21 H 2.755177 2.306996 1.079122 3.410276 2.218599 22 H 4.376559 1.091096 2.215095 2.257576 3.276396 16 17 18 19 20 16 H 0.000000 17 H 1.784473 0.000000 18 C 2.171196 2.210460 0.000000 19 H 3.767046 4.305868 2.198335 0.000000 20 H 2.788463 2.674354 1.082048 2.637454 0.000000 21 H 3.726666 4.353097 3.320666 2.669437 4.324292 22 H 2.541800 2.762482 3.325784 4.283435 4.348966 21 22 21 H 0.000000 22 H 2.626744 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.854527 -0.805255 0.313116 2 1 0 -2.775597 -1.058784 -0.230833 3 1 0 -1.845722 -1.345407 1.265003 4 6 0 -0.594679 -1.099211 -0.542535 5 6 0 -0.423387 0.153834 -1.374917 6 1 0 0.020326 0.184397 -2.358120 7 6 0 -1.692520 0.699466 0.439681 8 6 0 -1.134506 1.174946 -0.743388 9 1 0 -1.097471 2.216293 -1.036067 10 1 0 -0.596554 -2.037275 -1.099781 11 1 0 -2.236485 1.298098 1.158409 12 6 0 0.594680 -1.099212 0.542535 13 6 0 0.423388 0.153833 1.374917 14 6 0 1.854527 -0.805254 -0.313116 15 6 0 1.134506 1.174946 0.743389 16 1 0 2.775597 -1.058784 0.230832 17 1 0 1.845722 -1.345406 -1.265003 18 6 0 1.692519 0.699467 -0.439681 19 1 0 1.097471 2.216292 1.036067 20 1 0 2.236485 1.298098 -1.158409 21 1 0 -0.020326 0.184396 2.358120 22 1 0 0.596555 -2.037276 1.099781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3841203 1.5543720 1.4505326 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 537.3426703123 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.33D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "Cope_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999598 0.000000 0.028363 0.000000 Ang= 3.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22483082. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.067757239 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0083 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 -0.002434862 -0.001401990 -0.000401297 2 1 0.000124245 0.000610157 -0.000206205 3 1 0.000163909 -0.000120886 -0.000072256 4 6 -0.001036046 0.000183876 0.000345690 5 6 0.000354636 0.001301565 -0.000589457 6 1 -0.001458498 -0.000330221 -0.000835146 7 6 -0.000195801 0.000531513 -0.000209648 8 6 -0.008161372 -0.000870768 -0.003690361 9 1 0.000503256 0.000036156 0.000160293 10 1 0.000400028 -0.000038269 0.000257280 11 1 -0.000242713 0.000098872 -0.000238567 12 6 0.001036021 0.000183870 -0.000345662 13 6 -0.000354606 0.001301589 0.000589475 14 6 0.002434924 -0.001401999 0.000401255 15 6 0.008161380 -0.000870763 0.003690349 16 1 -0.000124259 0.000610157 0.000206208 17 1 -0.000163911 -0.000120887 0.000072263 18 6 0.000195782 0.000531532 0.000209604 19 1 -0.000503265 0.000036155 -0.000160288 20 1 0.000242705 0.000098850 0.000238597 21 1 0.001458482 -0.000330233 0.000835160 22 1 -0.000400036 -0.000038277 -0.000257287 ------------------------------------------------------------------- Cartesian Forces: Max 0.008161380 RMS 0.001713081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012822843 RMS 0.003014695 Search for a saddle point. Step number 2 out of a maximum of 132 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 --- -0.02794 -0.00965 0.01033 0.01099 0.01134 Eigenvalues --- 0.01298 0.01929 0.01935 0.01944 0.02314 Eigenvalues --- 0.02673 0.03166 0.03883 0.04196 0.04439 Eigenvalues --- 0.04648 0.04751 0.05332 0.05970 0.06416 Eigenvalues --- 0.06810 0.06816 0.07847 0.08241 0.09574 Eigenvalues --- 0.09620 0.10762 0.10810 0.11060 0.11244 Eigenvalues --- 0.11684 0.13237 0.15643 0.19825 0.19920 Eigenvalues --- 0.23115 0.23909 0.24777 0.25400 0.26669 Eigenvalues --- 0.27032 0.30715 0.32120 0.32350 0.32552 Eigenvalues --- 0.33969 0.34001 0.34270 0.34292 0.35917 Eigenvalues --- 0.35950 0.36236 0.36290 0.36655 0.36875 Eigenvalues --- 0.37387 0.39102 0.43275 0.46273 0.46937 Eigenvectors required to have negative eigenvalues: D21 D39 D33 D56 D47 1 0.28109 -0.28109 0.22174 -0.22173 0.17791 D9 A23 A9 D53 D8 1 -0.17791 0.17175 -0.17175 0.16416 -0.16416 RFO step: Lambda0=3.156329365D-14 Lambda=-1.15773323D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08432084 RMS(Int)= 0.00465837 Iteration 2 RMS(Cart)= 0.00431734 RMS(Int)= 0.00209777 Iteration 3 RMS(Cart)= 0.00003555 RMS(Int)= 0.00209754 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00209754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07743 -0.00014 0.00000 -0.00514 -0.00514 2.07229 R2 2.06831 -0.00001 0.00000 -0.00161 -0.00161 2.06669 R3 2.93107 0.00238 0.00000 0.01500 0.01462 2.94569 R4 2.86993 -0.00047 0.00000 0.01241 0.01119 2.88112 R5 2.86112 0.00225 0.00000 0.02559 0.02724 2.88836 R6 2.06187 -0.00011 0.00000 -0.00008 -0.00008 2.06179 R7 3.04237 0.01282 0.00000 -0.01816 -0.01816 3.02421 R8 2.03925 0.00026 0.00000 0.00219 0.00219 2.04143 R9 2.63696 0.00121 0.00000 0.00606 0.00709 2.64404 R10 2.63012 -0.00007 0.00000 0.01118 0.01009 2.64021 R11 2.04477 -0.00001 0.00000 -0.00009 -0.00009 2.04468 R12 2.04530 0.00000 0.00000 -0.00018 -0.00018 2.04512 R13 2.86112 0.00225 0.00000 0.02559 0.02724 2.88836 R14 2.93107 0.00238 0.00000 0.01501 0.01462 2.94569 R15 2.06187 -0.00011 0.00000 -0.00008 -0.00008 2.06179 R16 2.63696 0.00121 0.00000 0.00606 0.00709 2.64404 R17 2.03925 0.00026 0.00000 0.00219 0.00219 2.04143 R18 2.07743 -0.00014 0.00000 -0.00514 -0.00514 2.07229 R19 2.06831 -0.00001 0.00000 -0.00161 -0.00161 2.06669 R20 2.86993 -0.00047 0.00000 0.01241 0.01120 2.88112 R21 2.63012 -0.00007 0.00000 0.01117 0.01009 2.64021 R22 2.04530 0.00000 0.00000 -0.00018 -0.00018 2.04512 R23 2.04477 -0.00001 0.00000 -0.00009 -0.00009 2.04468 A1 1.89996 0.00065 0.00000 0.03362 0.03342 1.93338 A2 1.94322 0.00055 0.00000 -0.00163 -0.00218 1.94104 A3 1.93811 -0.00338 0.00000 -0.02960 -0.02866 1.90945 A4 1.96028 -0.00215 0.00000 -0.00914 -0.00790 1.95238 A5 1.99944 0.00162 0.00000 0.01701 0.01704 2.01647 A6 1.71843 0.00274 0.00000 -0.01637 -0.01860 1.69983 A7 1.81144 -0.00385 0.00000 -0.01178 -0.01172 1.79972 A8 2.03006 0.00009 0.00000 -0.00586 -0.00581 2.02425 A9 1.80108 0.00372 0.00000 0.01252 0.01204 1.81312 A10 2.01634 -0.00064 0.00000 -0.00652 -0.00710 2.00925 A11 1.86184 0.00951 0.00000 0.03460 0.03507 1.89691 A12 1.92355 -0.00726 0.00000 -0.01696 -0.01678 1.90677 A13 2.17836 -0.00041 0.00000 -0.02328 -0.03230 2.14605 A14 1.87460 0.00125 0.00000 -0.00560 -0.01105 1.86355 A15 2.21575 -0.00126 0.00000 -0.00850 -0.01862 2.19713 A16 1.88642 -0.00216 0.00000 -0.03243 -0.03758 1.84885 A17 2.15301 0.00105 0.00000 -0.00640 -0.00939 2.14362 A18 2.18605 0.00038 0.00000 -0.00957 -0.01213 2.17392 A19 1.91668 0.00051 0.00000 -0.00852 -0.00980 1.90688 A20 2.17030 -0.00054 0.00000 -0.00815 -0.00950 2.16080 A21 2.18007 0.00001 0.00000 0.00062 -0.00080 2.17927 A22 1.86184 0.00951 0.00000 0.03460 0.03507 1.89691 A23 1.80108 0.00372 0.00000 0.01252 0.01204 1.81312 A24 1.92355 -0.00726 0.00000 -0.01696 -0.01678 1.90677 A25 1.81144 -0.00385 0.00000 -0.01178 -0.01172 1.79972 A26 2.01634 -0.00064 0.00000 -0.00652 -0.00710 2.00925 A27 2.03006 0.00009 0.00000 -0.00587 -0.00581 2.02425 A28 1.87460 0.00125 0.00000 -0.00560 -0.01105 1.86355 A29 2.17836 -0.00041 0.00000 -0.02329 -0.03230 2.14605 A30 2.21575 -0.00126 0.00000 -0.00850 -0.01862 2.19713 A31 1.94322 0.00055 0.00000 -0.00163 -0.00218 1.94104 A32 1.96028 -0.00215 0.00000 -0.00914 -0.00790 1.95238 A33 1.71844 0.00274 0.00000 -0.01637 -0.01860 1.69983 A34 1.89996 0.00065 0.00000 0.03362 0.03342 1.93339 A35 1.93811 -0.00338 0.00000 -0.02960 -0.02866 1.90945 A36 1.99944 0.00162 0.00000 0.01701 0.01704 2.01647 A37 1.91668 0.00051 0.00000 -0.00852 -0.00980 1.90688 A38 2.17030 -0.00054 0.00000 -0.00815 -0.00950 2.16080 A39 2.18007 0.00001 0.00000 0.00062 -0.00080 2.17927 A40 1.88642 -0.00216 0.00000 -0.03243 -0.03758 1.84885 A41 2.15301 0.00105 0.00000 -0.00640 -0.00939 2.14362 A42 2.18605 0.00038 0.00000 -0.00957 -0.01213 2.17392 D1 1.48990 -0.00386 0.00000 -0.09424 -0.09483 1.39507 D2 -0.74505 0.00008 0.00000 -0.07191 -0.07226 -0.81731 D3 -2.85313 0.00645 0.00000 -0.05631 -0.05655 -2.90968 D4 -2.65740 -0.00417 0.00000 -0.05833 -0.05862 -2.71602 D5 1.39083 -0.00023 0.00000 -0.03599 -0.03605 1.35478 D6 -0.71725 0.00615 0.00000 -0.02040 -0.02034 -0.73759 D7 -0.54528 -0.00163 0.00000 -0.05175 -0.05258 -0.59787 D8 -2.78023 0.00231 0.00000 -0.02941 -0.03001 -2.81025 D9 1.39487 0.00868 0.00000 -0.01381 -0.01430 1.38057 D10 -1.43812 0.00175 0.00000 0.14442 0.14355 -1.29458 D11 1.36091 -0.00035 0.00000 0.00382 0.00400 1.36490 D12 2.68393 0.00235 0.00000 0.11014 0.10896 2.79289 D13 -0.80023 0.00026 0.00000 -0.03047 -0.03058 -0.83081 D14 0.60100 0.00253 0.00000 0.12360 0.12254 0.72354 D15 -2.88315 0.00044 0.00000 -0.01701 -0.01701 -2.90016 D16 -2.62972 0.00269 0.00000 0.18456 0.18310 -2.44662 D17 0.34026 0.00013 0.00000 -0.03530 -0.03480 0.30547 D18 -0.38633 -0.00075 0.00000 0.16288 0.16159 -0.22473 D19 2.58365 -0.00331 0.00000 -0.05699 -0.05630 2.52735 D20 1.75815 -0.00330 0.00000 0.16298 0.16187 1.92002 D21 -1.55505 -0.00586 0.00000 -0.05688 -0.05602 -1.61108 D22 -0.84715 -0.00190 0.00000 -0.04544 -0.04534 -0.89249 D23 -2.74977 -0.00248 0.00000 -0.04960 -0.05020 -2.79998 D24 1.35430 -0.00093 0.00000 -0.04106 -0.04147 1.31283 D25 1.05547 -0.00132 0.00000 -0.04128 -0.04048 1.01499 D26 -0.84715 -0.00190 0.00000 -0.04544 -0.04534 -0.89249 D27 -3.02627 -0.00035 0.00000 -0.03690 -0.03660 -3.06287 D28 -3.02627 -0.00035 0.00000 -0.03690 -0.03660 -3.06287 D29 1.35430 -0.00093 0.00000 -0.04106 -0.04147 1.31283 D30 -0.82482 0.00063 0.00000 -0.03252 -0.03273 -0.85755 D31 0.04367 0.00060 0.00000 0.11830 0.11802 0.16170 D32 3.00094 0.00051 0.00000 0.02774 0.02792 3.02886 D33 3.00890 -0.00192 0.00000 -0.10953 -0.10979 2.89912 D34 -0.31702 -0.00200 0.00000 -0.20009 -0.19988 -0.51690 D35 -0.42805 -0.00148 0.00000 -0.15618 -0.15567 -0.58372 D36 2.89914 -0.00132 0.00000 -0.06386 -0.06326 2.83588 D37 3.06425 0.00051 0.00000 -0.01287 -0.01356 3.05070 D38 0.10825 0.00067 0.00000 0.07944 0.07885 0.18710 D39 -1.55505 -0.00586 0.00000 -0.05688 -0.05602 -1.61108 D40 1.75815 -0.00330 0.00000 0.16298 0.16187 1.92002 D41 0.34026 0.00013 0.00000 -0.03530 -0.03480 0.30546 D42 -2.62972 0.00269 0.00000 0.18456 0.18310 -2.44662 D43 2.58365 -0.00331 0.00000 -0.05699 -0.05630 2.52735 D44 -0.38633 -0.00075 0.00000 0.16288 0.16159 -0.22473 D45 -2.85313 0.00645 0.00000 -0.05631 -0.05655 -2.90968 D46 -0.71725 0.00615 0.00000 -0.02039 -0.02034 -0.73759 D47 1.39487 0.00868 0.00000 -0.01381 -0.01429 1.38057 D48 1.48990 -0.00386 0.00000 -0.09424 -0.09483 1.39507 D49 -2.65740 -0.00417 0.00000 -0.05833 -0.05862 -2.71602 D50 -0.54528 -0.00163 0.00000 -0.05174 -0.05258 -0.59787 D51 -0.74505 0.00008 0.00000 -0.07191 -0.07226 -0.81731 D52 1.39083 -0.00023 0.00000 -0.03599 -0.03605 1.35478 D53 -2.78023 0.00231 0.00000 -0.02941 -0.03001 -2.81025 D54 0.04367 0.00060 0.00000 0.11830 0.11802 0.16170 D55 3.00094 0.00051 0.00000 0.02774 0.02793 3.02886 D56 3.00890 -0.00192 0.00000 -0.10953 -0.10979 2.89911 D57 -0.31702 -0.00200 0.00000 -0.20009 -0.19989 -0.51691 D58 0.60100 0.00253 0.00000 0.12360 0.12254 0.72354 D59 -2.88315 0.00044 0.00000 -0.01701 -0.01701 -2.90016 D60 -1.43812 0.00175 0.00000 0.14443 0.14355 -1.29458 D61 1.36091 -0.00035 0.00000 0.00381 0.00400 1.36490 D62 2.68393 0.00235 0.00000 0.11014 0.10896 2.79289 D63 -0.80023 0.00026 0.00000 -0.03047 -0.03058 -0.83081 D64 -0.42805 -0.00148 0.00000 -0.15618 -0.15567 -0.58372 D65 3.06425 0.00051 0.00000 -0.01287 -0.01356 3.05070 D66 2.89914 -0.00132 0.00000 -0.06386 -0.06326 2.83588 D67 0.10825 0.00067 0.00000 0.07944 0.07885 0.18711 Item Value Threshold Converged? Maximum Force 0.012823 0.000450 NO RMS Force 0.003015 0.000300 NO Maximum Displacement 0.402921 0.001800 NO RMS Displacement 0.084223 0.001200 NO Predicted change in Energy=-7.443557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.858573 -0.820838 0.385041 2 1 0 -2.789119 -1.027491 -0.157114 3 1 0 -1.815271 -1.395644 1.314442 4 6 0 -0.612266 -1.078059 -0.515175 5 6 0 -0.533902 0.187350 -1.368857 6 1 0 -0.280424 0.173176 -2.418881 7 6 0 -1.684118 0.686267 0.535646 8 6 0 -1.310893 1.157058 -0.725725 9 1 0 -1.366743 2.190634 -1.041684 10 1 0 -0.611777 -2.014866 -1.074448 11 1 0 -2.220382 1.267845 1.273828 12 6 0 0.612266 -1.078058 0.515174 13 6 0 0.533900 0.187351 1.368856 14 6 0 1.858573 -0.820837 -0.385041 15 6 0 1.310893 1.157058 0.725725 16 1 0 2.789118 -1.027491 0.157115 17 1 0 1.815271 -1.395644 -1.314443 18 6 0 1.684119 0.686267 -0.535646 19 1 0 1.366743 2.190634 1.041684 20 1 0 2.220384 1.267845 -1.273827 21 1 0 0.280423 0.173175 2.418880 22 1 0 0.611777 -2.014866 1.074447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096610 0.000000 3 H 1.093647 1.802608 0.000000 4 C 1.558792 2.206684 2.212596 0.000000 5 C 2.418130 2.833755 3.368660 1.528455 0.000000 6 H 3.367579 3.584792 4.330664 2.302130 1.080279 7 C 1.524625 2.153581 2.226674 2.316449 2.280142 8 C 2.333629 2.698282 3.306504 2.351204 1.399167 9 H 3.368442 3.627940 4.314383 3.395703 2.194040 10 H 2.260599 2.560708 2.745656 1.091052 2.223174 11 H 2.298574 2.763987 2.694428 3.360034 3.315941 12 C 2.487597 3.467556 2.575388 1.600343 2.542544 13 C 2.776376 3.853165 2.833274 2.542544 2.938583 14 C 3.796077 4.657864 4.088493 2.487597 2.776377 15 C 3.751486 4.728822 4.078698 3.199081 2.954805 16 H 4.657863 5.587081 4.761863 3.467556 3.853166 17 H 4.088493 4.761865 4.482396 2.575389 2.833275 18 C 3.958496 4.805217 4.472461 2.895971 2.421316 19 H 4.461255 5.391162 4.802187 4.126092 3.665556 20 H 4.873636 5.622343 5.484508 3.755359 2.960167 21 H 3.114461 4.183233 2.841287 3.312274 3.874309 22 H 2.829066 3.749366 2.516266 2.214224 3.483112 6 7 8 9 10 6 H 0.000000 7 C 3.311019 0.000000 8 C 2.212841 1.397140 0.000000 9 H 2.673368 2.202684 1.082233 0.000000 10 H 2.589367 3.322414 3.266723 4.272854 0.000000 11 H 4.312520 1.082000 2.199467 2.634736 4.344905 12 C 3.312274 2.895970 3.199081 4.126092 2.214224 13 C 3.874309 2.421314 2.954803 3.665554 3.483112 14 C 3.114462 3.958496 3.751486 4.461255 2.829066 15 C 3.659079 3.037740 2.996742 3.370718 4.122910 16 H 4.183234 4.805216 4.728822 5.391162 3.749366 17 H 2.841288 4.472461 4.078698 4.802187 2.516267 18 C 2.769344 3.534500 3.037741 3.439033 3.585745 19 H 4.331144 3.439033 3.370719 3.436912 5.106739 20 H 2.960320 4.342530 3.575277 3.711187 4.340171 21 H 4.870162 2.769342 3.659078 4.331143 4.217450 22 H 4.217450 3.585744 4.122910 5.106739 2.472819 11 12 13 14 15 11 H 0.000000 12 C 3.755357 0.000000 13 C 2.960163 1.528455 0.000000 14 C 4.873634 1.558792 2.418130 0.000000 15 C 3.575275 2.351204 1.399167 2.333629 0.000000 16 H 5.622340 2.206683 2.833755 1.096610 2.698282 17 H 5.484507 2.212596 3.368660 1.093647 3.306504 18 C 4.342529 2.316450 2.280142 1.524625 1.397140 19 H 3.711184 3.395703 2.194040 3.368442 1.082233 20 H 5.119663 3.360035 3.315941 2.298574 2.199467 21 H 2.960316 2.302129 1.080279 3.367579 2.212842 22 H 4.340169 1.091052 2.223174 2.260600 3.266723 16 17 18 19 20 16 H 0.000000 17 H 1.802608 0.000000 18 C 2.153581 2.226674 0.000000 19 H 3.627939 4.314383 2.202684 0.000000 20 H 2.763987 2.694428 1.082000 2.634736 0.000000 21 H 3.584791 4.330663 3.311019 2.673368 4.312520 22 H 2.560707 2.745656 3.322415 4.272854 4.344905 21 22 21 H 0.000000 22 H 2.589367 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.856024 -0.820402 0.397145 2 1 0 -2.790084 -1.027055 -0.138934 3 1 0 -1.806667 -1.395208 1.326244 4 6 0 -0.615610 -1.077624 -0.511173 5 6 0 -0.542810 0.187785 -1.365348 6 1 0 -0.296181 0.173610 -2.417002 7 6 0 -1.680591 0.686703 0.546610 8 6 0 -1.315594 1.157493 -0.717167 9 1 0 -1.373501 2.191069 -1.032756 10 1 0 -0.618767 -2.014432 -1.070437 11 1 0 -2.212033 1.268282 1.288270 12 6 0 0.615610 -1.077623 0.511174 13 6 0 0.542809 0.187787 1.365347 14 6 0 1.856024 -0.820403 -0.397144 15 6 0 1.315594 1.157494 0.717166 16 1 0 2.790083 -1.027057 0.138937 17 1 0 1.806667 -1.395210 -1.326243 18 6 0 1.680593 0.686702 -0.546610 19 1 0 1.373502 2.191069 1.032754 20 1 0 2.212036 1.268279 -1.288270 21 1 0 0.296180 0.173612 2.417001 22 1 0 0.618765 -2.014431 1.070439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3738448 1.4754449 1.4011193 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 531.7523418361 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.60D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "Cope_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999522 0.000000 -0.030916 0.000000 Ang= 3.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22483082. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.063417307 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0087 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 0.008759095 0.000190161 0.002429230 2 1 -0.000405852 -0.002537243 0.001315471 3 1 -0.001419883 0.000409713 0.000291013 4 6 -0.001461168 0.000540528 0.001048476 5 6 -0.001246523 -0.007498463 0.002025797 6 1 0.003855986 0.001442643 0.000231410 7 6 -0.006823654 -0.000660836 -0.000248218 8 6 0.016271138 0.007094215 0.006310960 9 1 -0.000774849 0.000581946 -0.000422766 10 1 -0.000741368 0.000027041 -0.000950073 11 1 0.000130230 0.000410256 0.000677707 12 6 0.001461170 0.000540664 -0.001048719 13 6 0.001246327 -0.007498701 -0.002025712 14 6 -0.008759147 0.000190183 -0.002428990 15 6 -0.016271084 0.007094325 -0.006311020 16 1 0.000405865 -0.002537260 -0.001315570 17 1 0.001419884 0.000409696 -0.000291034 18 6 0.006823803 -0.000660898 0.000248416 19 1 0.000774861 0.000581957 0.000422728 20 1 -0.000130268 0.000410293 -0.000677773 21 1 -0.003855947 0.001442706 -0.000231441 22 1 0.000741385 0.000027073 0.000950107 ------------------------------------------------------------------- Cartesian Forces: Max 0.016271138 RMS 0.004195452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020582305 RMS 0.004889114 Search for a saddle point. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02782 0.00129 0.01029 0.01096 0.01129 Eigenvalues --- 0.01347 0.01924 0.01941 0.02031 0.02323 Eigenvalues --- 0.02669 0.03157 0.03940 0.04190 0.04473 Eigenvalues --- 0.04646 0.04747 0.05326 0.05982 0.06415 Eigenvalues --- 0.06801 0.06824 0.07792 0.08178 0.09115 Eigenvalues --- 0.09129 0.10331 0.10404 0.10970 0.11094 Eigenvalues --- 0.11728 0.13215 0.15641 0.19782 0.19998 Eigenvalues --- 0.23006 0.23824 0.24813 0.25293 0.26589 Eigenvalues --- 0.27029 0.30987 0.32088 0.32353 0.32534 Eigenvalues --- 0.33967 0.34000 0.34282 0.34310 0.35909 Eigenvalues --- 0.35964 0.36207 0.36289 0.36630 0.36867 Eigenvalues --- 0.37354 0.39609 0.45638 0.46227 0.48696 Eigenvectors required to have negative eigenvalues: D21 D39 D56 D33 D9 1 -0.27887 0.27887 0.21848 -0.21848 0.17739 D47 A9 A23 D8 D53 1 -0.17739 0.16949 -0.16949 0.16320 -0.16320 RFO step: Lambda0=6.027296717D-13 Lambda=-8.70735806D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04995382 RMS(Int)= 0.00117881 Iteration 2 RMS(Cart)= 0.00134231 RMS(Int)= 0.00038741 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00038740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07229 0.00016 0.00000 0.00328 0.00328 2.07557 R2 2.06669 -0.00001 0.00000 0.00051 0.00051 2.06721 R3 2.94569 -0.00329 0.00000 -0.01230 -0.01231 2.93338 R4 2.88112 0.00304 0.00000 -0.00132 -0.00151 2.87962 R5 2.88836 -0.00456 0.00000 -0.01441 -0.01414 2.87422 R6 2.06179 0.00046 0.00000 0.00062 0.00062 2.06241 R7 3.02421 -0.02058 0.00000 0.00350 0.00350 3.02771 R8 2.04143 0.00066 0.00000 0.00049 0.00049 2.04192 R9 2.64404 0.00134 0.00000 -0.00079 -0.00066 2.64338 R10 2.64021 0.00215 0.00000 -0.00277 -0.00298 2.63723 R11 2.04468 0.00062 0.00000 0.00118 0.00118 2.04586 R12 2.04512 0.00072 0.00000 0.00098 0.00098 2.04610 R13 2.88836 -0.00456 0.00000 -0.01441 -0.01414 2.87422 R14 2.94569 -0.00329 0.00000 -0.01230 -0.01231 2.93338 R15 2.06179 0.00046 0.00000 0.00062 0.00062 2.06241 R16 2.64404 0.00134 0.00000 -0.00079 -0.00066 2.64338 R17 2.04143 0.00065 0.00000 0.00049 0.00049 2.04192 R18 2.07229 0.00016 0.00000 0.00328 0.00328 2.07557 R19 2.06669 -0.00001 0.00000 0.00051 0.00051 2.06721 R20 2.88112 0.00304 0.00000 -0.00132 -0.00151 2.87962 R21 2.64021 0.00215 0.00000 -0.00277 -0.00298 2.63723 R22 2.04512 0.00072 0.00000 0.00098 0.00098 2.04610 R23 2.04468 0.00062 0.00000 0.00118 0.00118 2.04586 A1 1.93338 -0.00180 0.00000 -0.02120 -0.02127 1.91211 A2 1.94104 -0.00207 0.00000 -0.00362 -0.00371 1.93734 A3 1.90945 0.00503 0.00000 0.01220 0.01248 1.92193 A4 1.95238 0.00481 0.00000 0.01349 0.01388 1.96626 A5 2.01647 -0.00248 0.00000 -0.00661 -0.00662 2.00986 A6 1.69983 -0.00358 0.00000 0.00987 0.00914 1.70897 A7 1.79972 0.00701 0.00000 0.01245 0.01210 1.81182 A8 2.02425 -0.00095 0.00000 0.00622 0.00623 2.03048 A9 1.81312 -0.00368 0.00000 -0.00458 -0.00449 1.80863 A10 2.00925 0.00172 0.00000 0.00275 0.00264 2.01188 A11 1.89691 -0.01666 0.00000 -0.03040 -0.03022 1.86669 A12 1.90677 0.01039 0.00000 0.01008 0.01000 1.91676 A13 2.14605 0.00095 0.00000 0.01399 0.01302 2.15907 A14 1.86355 -0.00086 0.00000 0.00691 0.00582 1.86936 A15 2.19713 0.00164 0.00000 0.00914 0.00811 2.20524 A16 1.84885 0.00458 0.00000 0.02680 0.02510 1.87395 A17 2.14362 -0.00120 0.00000 0.00549 0.00466 2.14828 A18 2.17392 -0.00069 0.00000 0.00580 0.00502 2.17894 A19 1.90688 -0.00172 0.00000 0.00516 0.00430 1.91119 A20 2.16080 0.00169 0.00000 0.00723 0.00717 2.16797 A21 2.17927 0.00057 0.00000 -0.00031 -0.00044 2.17883 A22 1.89691 -0.01666 0.00000 -0.03040 -0.03022 1.86669 A23 1.81312 -0.00368 0.00000 -0.00458 -0.00449 1.80863 A24 1.90677 0.01039 0.00000 0.01008 0.01000 1.91676 A25 1.79972 0.00701 0.00000 0.01245 0.01210 1.81182 A26 2.00925 0.00172 0.00000 0.00275 0.00264 2.01188 A27 2.02425 -0.00095 0.00000 0.00622 0.00623 2.03048 A28 1.86355 -0.00086 0.00000 0.00691 0.00582 1.86936 A29 2.14605 0.00095 0.00000 0.01399 0.01302 2.15907 A30 2.19713 0.00164 0.00000 0.00914 0.00811 2.20524 A31 1.94104 -0.00207 0.00000 -0.00362 -0.00371 1.93734 A32 1.95238 0.00481 0.00000 0.01349 0.01388 1.96626 A33 1.69983 -0.00358 0.00000 0.00987 0.00914 1.70897 A34 1.93339 -0.00180 0.00000 -0.02120 -0.02127 1.91211 A35 1.90945 0.00503 0.00000 0.01220 0.01248 1.92193 A36 2.01647 -0.00248 0.00000 -0.00661 -0.00662 2.00986 A37 1.90688 -0.00172 0.00000 0.00516 0.00430 1.91119 A38 2.16080 0.00169 0.00000 0.00723 0.00717 2.16797 A39 2.17927 0.00057 0.00000 -0.00031 -0.00044 2.17883 A40 1.84885 0.00458 0.00000 0.02680 0.02510 1.87395 A41 2.14362 -0.00120 0.00000 0.00549 0.00466 2.14828 A42 2.17392 -0.00069 0.00000 0.00580 0.00502 2.17894 D1 1.39507 0.00751 0.00000 0.05140 0.05125 1.44632 D2 -0.81731 0.00042 0.00000 0.03404 0.03394 -0.78337 D3 -2.90968 -0.00941 0.00000 0.02117 0.02107 -2.88860 D4 -2.71602 0.00718 0.00000 0.03095 0.03087 -2.68515 D5 1.35478 0.00009 0.00000 0.01358 0.01356 1.36834 D6 -0.73759 -0.00974 0.00000 0.00071 0.00069 -0.73689 D7 -0.59787 0.00427 0.00000 0.03413 0.03403 -0.56384 D8 -2.81025 -0.00282 0.00000 0.01676 0.01672 -2.79353 D9 1.38057 -0.01265 0.00000 0.00390 0.00385 1.38442 D10 -1.29458 -0.00445 0.00000 -0.07604 -0.07628 -1.37086 D11 1.36490 0.00069 0.00000 -0.00126 -0.00114 1.36376 D12 2.79289 -0.00432 0.00000 -0.05246 -0.05285 2.74004 D13 -0.83081 0.00083 0.00000 0.02232 0.02229 -0.80852 D14 0.72354 -0.00679 0.00000 -0.07175 -0.07214 0.65141 D15 -2.90016 -0.00164 0.00000 0.00302 0.00300 -2.89716 D16 -2.44662 -0.00466 0.00000 -0.05820 -0.05832 -2.50495 D17 0.30547 -0.00014 0.00000 0.01613 0.01613 0.32159 D18 -0.22473 0.00062 0.00000 -0.03889 -0.03905 -0.26378 D19 2.52735 0.00514 0.00000 0.03544 0.03540 2.56276 D20 1.92002 0.00250 0.00000 -0.04736 -0.04737 1.87265 D21 -1.61108 0.00702 0.00000 0.02697 0.02708 -1.58399 D22 -0.89249 0.00281 0.00000 0.02148 0.02150 -0.87099 D23 -2.79998 0.00293 0.00000 0.02111 0.02117 -2.77881 D24 1.31283 0.00064 0.00000 0.01101 0.01101 1.32384 D25 1.01499 0.00270 0.00000 0.02184 0.02183 1.03683 D26 -0.89249 0.00281 0.00000 0.02148 0.02150 -0.87099 D27 -3.06287 0.00053 0.00000 0.01137 0.01134 -3.05153 D28 -3.06287 0.00053 0.00000 0.01137 0.01134 -3.05153 D29 1.31283 0.00064 0.00000 0.01101 0.01101 1.32384 D30 -0.85755 -0.00165 0.00000 0.00091 0.00085 -0.85670 D31 0.16170 -0.00301 0.00000 -0.06422 -0.06413 0.09757 D32 3.02886 -0.00102 0.00000 -0.01973 -0.01955 3.00932 D33 2.89912 0.00146 0.00000 0.01429 0.01425 2.91337 D34 -0.51690 0.00344 0.00000 0.05877 0.05884 -0.45807 D35 -0.58372 0.00548 0.00000 0.08824 0.08839 -0.49533 D36 2.83588 0.00326 0.00000 0.04170 0.04199 2.87786 D37 3.05070 0.00036 0.00000 0.01175 0.01156 3.06225 D38 0.18710 -0.00186 0.00000 -0.03479 -0.03485 0.15226 D39 -1.61108 0.00702 0.00000 0.02697 0.02709 -1.58399 D40 1.92002 0.00250 0.00000 -0.04736 -0.04737 1.87265 D41 0.30546 -0.00014 0.00000 0.01613 0.01613 0.32159 D42 -2.44662 -0.00466 0.00000 -0.05820 -0.05833 -2.50495 D43 2.52735 0.00514 0.00000 0.03544 0.03541 2.56276 D44 -0.22473 0.00062 0.00000 -0.03889 -0.03905 -0.26378 D45 -2.90968 -0.00941 0.00000 0.02117 0.02107 -2.88860 D46 -0.73759 -0.00974 0.00000 0.00071 0.00069 -0.73689 D47 1.38057 -0.01265 0.00000 0.00389 0.00385 1.38442 D48 1.39507 0.00751 0.00000 0.05140 0.05125 1.44632 D49 -2.71602 0.00718 0.00000 0.03094 0.03087 -2.68515 D50 -0.59787 0.00427 0.00000 0.03412 0.03403 -0.56384 D51 -0.81731 0.00042 0.00000 0.03404 0.03394 -0.78337 D52 1.35478 0.00009 0.00000 0.01358 0.01356 1.36834 D53 -2.81025 -0.00282 0.00000 0.01676 0.01672 -2.79353 D54 0.16170 -0.00301 0.00000 -0.06422 -0.06413 0.09757 D55 3.02886 -0.00102 0.00000 -0.01974 -0.01955 3.00932 D56 2.89911 0.00146 0.00000 0.01429 0.01426 2.91337 D57 -0.51691 0.00344 0.00000 0.05878 0.05884 -0.45807 D58 0.72354 -0.00679 0.00000 -0.07175 -0.07214 0.65141 D59 -2.90016 -0.00164 0.00000 0.00302 0.00301 -2.89716 D60 -1.29458 -0.00446 0.00000 -0.07604 -0.07628 -1.37086 D61 1.36490 0.00069 0.00000 -0.00126 -0.00114 1.36376 D62 2.79289 -0.00432 0.00000 -0.05245 -0.05285 2.74005 D63 -0.83081 0.00083 0.00000 0.02232 0.02229 -0.80852 D64 -0.58372 0.00548 0.00000 0.08824 0.08839 -0.49533 D65 3.05070 0.00036 0.00000 0.01175 0.01156 3.06225 D66 2.83588 0.00326 0.00000 0.04170 0.04199 2.87786 D67 0.18711 -0.00186 0.00000 -0.03479 -0.03485 0.15226 Item Value Threshold Converged? Maximum Force 0.020582 0.000450 NO RMS Force 0.004889 0.000300 NO Maximum Displacement 0.261933 0.001800 NO RMS Displacement 0.050048 0.001200 NO Predicted change in Energy=-4.824538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844383 -0.820542 0.401828 2 1 0 -2.782597 -1.046168 -0.122779 3 1 0 -1.805129 -1.382121 1.339776 4 6 0 -0.617885 -1.092690 -0.509878 5 6 0 -0.501133 0.171023 -1.348184 6 1 0 -0.202358 0.176271 -2.386581 7 6 0 -1.671531 0.686974 0.541710 8 6 0 -1.223239 1.170816 -0.688138 9 1 0 -1.228134 2.212975 -0.981789 10 1 0 -0.631902 -2.026644 -1.074363 11 1 0 -2.195246 1.275541 1.284265 12 6 0 0.617885 -1.092691 0.509877 13 6 0 0.501133 0.171022 1.348184 14 6 0 1.844383 -0.820542 -0.401828 15 6 0 1.223239 1.170816 0.688138 16 1 0 2.782598 -1.046168 0.122778 17 1 0 1.805129 -1.382122 -1.339777 18 6 0 1.671531 0.686973 -0.541711 19 1 0 1.228134 2.212975 0.981789 20 1 0 2.195245 1.275541 -1.284266 21 1 0 0.202358 0.176271 2.386581 22 1 0 0.631902 -2.026645 1.074363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098347 0.000000 3 H 1.093919 1.790915 0.000000 4 C 1.552279 2.199543 2.216876 0.000000 5 C 2.418690 2.861512 3.367164 1.520973 0.000000 6 H 3.386016 3.643733 4.345480 2.303246 1.080538 7 C 1.523827 2.163283 2.221691 2.320175 2.282047 8 C 2.353583 2.768799 3.311876 2.349828 1.398815 9 H 3.390632 3.711640 4.318253 3.394485 2.198260 10 H 2.259189 2.548006 2.760424 1.091380 2.218517 11 H 2.301166 2.777605 2.686716 3.363857 3.319603 12 C 2.479618 3.459147 2.577499 1.602194 2.510291 13 C 2.716659 3.798443 2.780498 2.510291 2.876618 14 C 3.775296 4.640875 4.082585 2.479617 2.716658 15 C 3.668485 4.649659 4.014116 3.154114 2.849500 16 H 4.640875 5.570610 4.758275 3.459147 3.798442 17 H 4.082584 4.758275 4.495994 2.577499 2.780498 18 C 3.940116 4.797764 4.461873 2.899938 2.374251 19 H 4.356482 5.284699 4.717368 4.069432 3.548056 20 H 4.853357 5.614116 5.472820 3.757911 2.914532 21 H 3.020270 4.086711 2.748525 3.266884 3.800446 22 H 2.835309 3.748772 2.534754 2.223523 3.461538 6 7 8 9 10 6 H 0.000000 7 C 3.315747 0.000000 8 C 2.217211 1.395563 0.000000 9 H 2.678399 2.201438 1.082752 0.000000 10 H 2.599857 3.325093 3.274538 4.282340 0.000000 11 H 4.319156 1.082625 2.201395 2.636112 4.348747 12 C 3.266884 2.899939 3.154115 4.069433 2.223523 13 C 3.800446 2.374253 2.849500 3.548057 3.461537 14 C 3.020269 3.940117 3.668485 4.356483 2.835309 15 C 3.532045 2.938577 2.807025 3.143880 4.095328 16 H 4.086710 4.797765 4.649659 5.284699 3.748772 17 H 2.748525 4.461873 4.014117 4.717368 2.534753 18 C 2.678772 3.514237 2.938577 3.306116 3.599061 19 H 4.188124 3.306117 3.143879 3.144660 5.065754 20 H 2.858670 4.316545 3.471652 3.562275 4.352154 21 H 4.790289 2.678773 3.532045 4.188124 4.186521 22 H 4.186521 3.599062 4.095328 5.065755 2.492835 11 12 13 14 15 11 H 0.000000 12 C 3.757912 0.000000 13 C 2.914533 1.520973 0.000000 14 C 4.853357 1.552279 2.418690 0.000000 15 C 3.471652 2.349828 1.398815 2.353583 0.000000 16 H 5.614117 2.199543 2.861512 1.098347 2.768799 17 H 5.472820 2.216876 3.367164 1.093919 3.311876 18 C 4.316545 2.320175 2.282047 1.523827 1.395563 19 H 3.562275 3.394485 2.198260 3.390632 1.082752 20 H 5.086626 3.363857 3.319603 2.301166 2.201395 21 H 2.858671 2.303246 1.080538 3.386016 2.217211 22 H 4.352155 1.091380 2.218517 2.259189 3.274538 16 17 18 19 20 16 H 0.000000 17 H 1.790915 0.000000 18 C 2.163283 2.221691 0.000000 19 H 3.711639 4.318253 2.201439 0.000000 20 H 2.777604 2.686716 1.082625 2.636112 0.000000 21 H 3.643733 4.345480 3.315747 2.678399 4.319156 22 H 2.548007 2.760424 3.325093 4.282340 4.348747 21 22 21 H 0.000000 22 H 2.599858 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.857897 -0.817857 0.333813 2 1 0 -2.776210 -1.043483 -0.224901 3 1 0 -1.853120 -1.379437 1.272570 4 6 0 -0.598740 -1.090005 -0.532229 5 6 0 -0.451276 0.173709 -1.365680 6 1 0 -0.114563 0.178958 -2.392403 7 6 0 -1.690301 0.689658 0.479950 8 6 0 -1.197138 1.173501 -0.732602 9 1 0 -1.191245 2.215661 -1.026234 10 1 0 -0.592014 -2.023958 -1.096849 11 1 0 -2.240936 1.278225 1.202768 12 6 0 0.598741 -1.090005 0.532228 13 6 0 0.451276 0.173707 1.365681 14 6 0 1.857898 -0.817856 -0.333814 15 6 0 1.197138 1.173501 0.732604 16 1 0 2.776211 -1.043482 0.224899 17 1 0 1.853121 -1.379435 -1.272571 18 6 0 1.690300 0.689659 -0.479950 19 1 0 1.191244 2.215660 1.026236 20 1 0 2.240934 1.278227 -1.202767 21 1 0 0.114563 0.178955 2.392403 22 1 0 0.592015 -2.023960 1.096847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3822348 1.5292103 1.4320786 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 535.3748600764 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.46D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "Cope_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999772 -0.000001 0.021331 0.000000 Ang= -2.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22483082. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.068295769 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0085 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 0.000932655 0.001245002 -0.000894287 2 1 -0.000269834 -0.000635388 0.000717478 3 1 0.000348853 0.000258595 0.000097535 4 6 0.000519456 -0.000369473 0.000076037 5 6 -0.003542982 -0.001194489 -0.001412337 6 1 0.001924795 0.000851510 0.000583984 7 6 -0.001305194 0.000108738 -0.000570919 8 6 0.001636686 -0.000259075 0.001013607 9 1 -0.000241070 -0.000140515 -0.000207682 10 1 -0.000461963 0.000150220 -0.000181063 11 1 0.000308760 -0.000015156 0.000085345 12 6 -0.000519473 -0.000369386 -0.000076033 13 6 0.003543119 -0.001194430 0.001412352 14 6 -0.000932685 0.001244993 0.000894335 15 6 -0.001636807 -0.000259134 -0.001013434 16 1 0.000269848 -0.000635384 -0.000717475 17 1 -0.000348848 0.000258597 -0.000097565 18 6 0.001305163 0.000108670 0.000570850 19 1 0.000241090 -0.000140522 0.000207674 20 1 -0.000308729 -0.000015119 -0.000085396 21 1 -0.001924810 0.000851516 -0.000584058 22 1 0.000461967 0.000150232 0.000181053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543119 RMS 0.000982791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884702 RMS 0.000321160 Search for a saddle point. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02789 -0.00116 0.01031 0.01098 0.01132 Eigenvalues --- 0.01423 0.01927 0.01942 0.02102 0.02366 Eigenvalues --- 0.02672 0.03163 0.04085 0.04194 0.04538 Eigenvalues --- 0.04647 0.04750 0.05424 0.05987 0.06415 Eigenvalues --- 0.06807 0.06824 0.07830 0.08221 0.09377 Eigenvalues --- 0.09404 0.10549 0.10612 0.11047 0.11182 Eigenvalues --- 0.11750 0.13228 0.15645 0.19811 0.20016 Eigenvalues --- 0.23114 0.23883 0.24903 0.25364 0.26642 Eigenvalues --- 0.27140 0.31080 0.32111 0.32357 0.32547 Eigenvalues --- 0.33969 0.34004 0.34289 0.34318 0.35915 Eigenvalues --- 0.35972 0.36227 0.36296 0.36648 0.36874 Eigenvalues --- 0.37377 0.39696 0.45650 0.46258 0.49163 Eigenvectors required to have negative eigenvalues: D39 D21 D56 D33 D9 1 0.28001 -0.28001 0.22016 -0.22015 0.17793 D47 A9 A23 D8 D53 1 -0.17793 0.17102 -0.17102 0.16402 -0.16401 RFO step: Lambda0=3.101859047D-13 Lambda=-3.72414308D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07396434 RMS(Int)= 0.01720576 Iteration 2 RMS(Cart)= 0.01425624 RMS(Int)= 0.00346300 Iteration 3 RMS(Cart)= 0.00029156 RMS(Int)= 0.00345050 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00345050 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00345050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 0.00002 0.00000 0.00310 0.00310 2.07868 R2 2.06721 -0.00004 0.00000 0.00031 0.00031 2.06751 R3 2.93338 -0.00033 0.00000 0.00248 0.00126 2.93464 R4 2.87962 -0.00040 0.00000 -0.01823 -0.02022 2.85940 R5 2.87422 -0.00007 0.00000 -0.04416 -0.04147 2.83275 R6 2.06241 -0.00003 0.00000 -0.00098 -0.00098 2.06143 R7 3.02771 0.00058 0.00000 0.07240 0.07240 3.10011 R8 2.04192 -0.00002 0.00000 -0.00463 -0.00463 2.03729 R9 2.64338 -0.00033 0.00000 -0.00465 -0.00268 2.64070 R10 2.63723 -0.00038 0.00000 -0.01430 -0.01567 2.62156 R11 2.04586 -0.00010 0.00000 -0.00370 -0.00370 2.04216 R12 2.04610 -0.00008 0.00000 -0.00198 -0.00198 2.04412 R13 2.87422 -0.00007 0.00000 -0.04416 -0.04147 2.83275 R14 2.93338 -0.00033 0.00000 0.00248 0.00126 2.93464 R15 2.06241 -0.00003 0.00000 -0.00098 -0.00098 2.06143 R16 2.64338 -0.00033 0.00000 -0.00465 -0.00268 2.64070 R17 2.04192 -0.00002 0.00000 -0.00463 -0.00463 2.03729 R18 2.07557 0.00002 0.00000 0.00310 0.00310 2.07868 R19 2.06721 -0.00004 0.00000 0.00031 0.00031 2.06751 R20 2.87962 -0.00040 0.00000 -0.01823 -0.02022 2.85940 R21 2.63723 -0.00038 0.00000 -0.01431 -0.01567 2.62156 R22 2.04610 -0.00008 0.00000 -0.00198 -0.00198 2.04412 R23 2.04586 -0.00010 0.00000 -0.00370 -0.00370 2.04217 A1 1.91211 -0.00016 0.00000 -0.01588 -0.01616 1.89595 A2 1.93734 0.00025 0.00000 0.00431 0.00370 1.94104 A3 1.92193 0.00005 0.00000 0.01625 0.01712 1.93905 A4 1.96626 -0.00018 0.00000 -0.01480 -0.01367 1.95259 A5 2.00986 -0.00009 0.00000 -0.01522 -0.01521 1.99464 A6 1.70897 0.00020 0.00000 0.03064 0.02867 1.73764 A7 1.81182 -0.00011 0.00000 -0.00452 -0.00259 1.80924 A8 2.03048 0.00025 0.00000 -0.00973 -0.00973 2.02075 A9 1.80863 -0.00036 0.00000 0.00565 0.00369 1.81232 A10 2.01188 -0.00015 0.00000 0.00678 0.00577 2.01765 A11 1.86669 0.00040 0.00000 0.03573 0.03581 1.90250 A12 1.91676 -0.00004 0.00000 -0.02892 -0.02849 1.88828 A13 2.15907 0.00050 0.00000 0.05217 0.03514 2.19422 A14 1.86936 -0.00010 0.00000 0.01940 0.01196 1.88132 A15 2.20524 -0.00008 0.00000 0.01932 0.00198 2.20722 A16 1.87395 -0.00007 0.00000 0.01848 0.01397 1.88792 A17 2.14828 0.00014 0.00000 0.01599 0.01356 2.16184 A18 2.17894 0.00012 0.00000 0.01722 0.01559 2.19453 A19 1.91119 0.00024 0.00000 0.01330 0.01479 1.92598 A20 2.16797 -0.00014 0.00000 0.00101 -0.00175 2.16622 A21 2.17883 -0.00008 0.00000 0.00442 0.00225 2.18108 A22 1.86669 0.00040 0.00000 0.03573 0.03581 1.90250 A23 1.80863 -0.00036 0.00000 0.00565 0.00369 1.81232 A24 1.91676 -0.00004 0.00000 -0.02892 -0.02849 1.88827 A25 1.81182 -0.00011 0.00000 -0.00452 -0.00259 1.80924 A26 2.01188 -0.00015 0.00000 0.00678 0.00577 2.01765 A27 2.03048 0.00025 0.00000 -0.00973 -0.00973 2.02075 A28 1.86936 -0.00010 0.00000 0.01940 0.01196 1.88132 A29 2.15907 0.00050 0.00000 0.05217 0.03514 2.19422 A30 2.20524 -0.00008 0.00000 0.01932 0.00198 2.20722 A31 1.93734 0.00025 0.00000 0.00431 0.00370 1.94104 A32 1.96626 -0.00018 0.00000 -0.01480 -0.01367 1.95259 A33 1.70897 0.00020 0.00000 0.03064 0.02867 1.73764 A34 1.91211 -0.00016 0.00000 -0.01588 -0.01616 1.89595 A35 1.92193 0.00005 0.00000 0.01625 0.01712 1.93905 A36 2.00986 -0.00009 0.00000 -0.01522 -0.01521 1.99464 A37 1.91119 0.00024 0.00000 0.01331 0.01479 1.92598 A38 2.16797 -0.00014 0.00000 0.00101 -0.00175 2.16622 A39 2.17883 -0.00008 0.00000 0.00442 0.00225 2.18108 A40 1.87395 -0.00007 0.00000 0.01848 0.01397 1.88792 A41 2.14828 0.00014 0.00000 0.01599 0.01356 2.16184 A42 2.17894 0.00012 0.00000 0.01722 0.01559 2.19453 D1 1.44632 0.00027 0.00000 0.08336 0.08300 1.52932 D2 -0.78337 0.00038 0.00000 0.08490 0.08423 -0.69914 D3 -2.88860 0.00054 0.00000 0.12274 0.12255 -2.76606 D4 -2.68515 0.00011 0.00000 0.05496 0.05492 -2.63023 D5 1.36834 0.00022 0.00000 0.05650 0.05615 1.42449 D6 -0.73689 0.00038 0.00000 0.09434 0.09447 -0.64242 D7 -0.56384 0.00004 0.00000 0.04869 0.04779 -0.51605 D8 -2.79353 0.00015 0.00000 0.05023 0.04902 -2.74451 D9 1.38442 0.00031 0.00000 0.08807 0.08734 1.47176 D10 -1.37086 -0.00063 0.00000 -0.13377 -0.13408 -1.50494 D11 1.36376 -0.00016 0.00000 -0.00848 -0.00891 1.35485 D12 2.74004 -0.00038 0.00000 -0.11408 -0.11466 2.62539 D13 -0.80852 0.00009 0.00000 0.01121 0.01051 -0.79801 D14 0.65141 -0.00024 0.00000 -0.10903 -0.10948 0.54193 D15 -2.89716 0.00023 0.00000 0.01626 0.01569 -2.88147 D16 -2.50495 -0.00080 0.00000 -0.26013 -0.26325 -2.76820 D17 0.32159 0.00012 0.00000 0.02171 0.02182 0.34341 D18 -0.26378 -0.00067 0.00000 -0.27175 -0.27403 -0.53782 D19 2.56276 0.00026 0.00000 0.01009 0.01104 2.57379 D20 1.87265 -0.00050 0.00000 -0.27763 -0.27970 1.59295 D21 -1.58399 0.00042 0.00000 0.00421 0.00537 -1.57862 D22 -0.87099 0.00020 0.00000 0.02716 0.02749 -0.84350 D23 -2.77881 0.00032 0.00000 0.01686 0.01533 -2.76347 D24 1.32384 0.00026 0.00000 0.04089 0.03980 1.36364 D25 1.03683 0.00008 0.00000 0.03745 0.03964 1.07646 D26 -0.87099 0.00020 0.00000 0.02716 0.02748 -0.84351 D27 -3.05153 0.00014 0.00000 0.05119 0.05195 -2.99958 D28 -3.05153 0.00014 0.00000 0.05119 0.05195 -2.99958 D29 1.32384 0.00026 0.00000 0.04089 0.03980 1.36364 D30 -0.85670 0.00021 0.00000 0.06492 0.06427 -0.79243 D31 0.09757 -0.00030 0.00000 -0.09758 -0.09773 -0.00016 D32 3.00932 -0.00021 0.00000 -0.01281 -0.01241 2.99690 D33 2.91337 0.00079 0.00000 0.20152 0.19779 3.11116 D34 -0.45807 0.00088 0.00000 0.28629 0.28311 -0.17496 D35 -0.49533 0.00038 0.00000 0.13533 0.13439 -0.36094 D36 2.87786 0.00029 0.00000 0.05045 0.04881 2.92667 D37 3.06225 -0.00011 0.00000 0.00762 0.00686 3.06911 D38 0.15226 -0.00020 0.00000 -0.07726 -0.07872 0.07354 D39 -1.58399 0.00042 0.00000 0.00420 0.00537 -1.57863 D40 1.87265 -0.00050 0.00000 -0.27763 -0.27970 1.59295 D41 0.32159 0.00012 0.00000 0.02170 0.02182 0.34341 D42 -2.50495 -0.00080 0.00000 -0.26013 -0.26325 -2.76820 D43 2.56276 0.00026 0.00000 0.01009 0.01103 2.57379 D44 -0.26378 -0.00067 0.00000 -0.27175 -0.27403 -0.53782 D45 -2.88860 0.00054 0.00000 0.12274 0.12255 -2.76605 D46 -0.73689 0.00038 0.00000 0.09434 0.09447 -0.64242 D47 1.38442 0.00031 0.00000 0.08807 0.08734 1.47176 D48 1.44632 0.00027 0.00000 0.08337 0.08300 1.52932 D49 -2.68515 0.00011 0.00000 0.05497 0.05492 -2.63023 D50 -0.56384 0.00004 0.00000 0.04870 0.04779 -0.51605 D51 -0.78337 0.00038 0.00000 0.08491 0.08423 -0.69913 D52 1.36834 0.00022 0.00000 0.05651 0.05616 1.42450 D53 -2.79353 0.00015 0.00000 0.05024 0.04903 -2.74450 D54 0.09757 -0.00030 0.00000 -0.09758 -0.09773 -0.00016 D55 3.00932 -0.00021 0.00000 -0.01281 -0.01241 2.99691 D56 2.91337 0.00079 0.00000 0.20152 0.19779 3.11116 D57 -0.45807 0.00088 0.00000 0.28629 0.28311 -0.17496 D58 0.65141 -0.00024 0.00000 -0.10903 -0.10948 0.54192 D59 -2.89716 0.00023 0.00000 0.01626 0.01569 -2.88147 D60 -1.37086 -0.00063 0.00000 -0.13377 -0.13408 -1.50494 D61 1.36376 -0.00016 0.00000 -0.00848 -0.00891 1.35485 D62 2.74005 -0.00038 0.00000 -0.11409 -0.11466 2.62538 D63 -0.80852 0.00009 0.00000 0.01121 0.01052 -0.79801 D64 -0.49533 0.00038 0.00000 0.13533 0.13439 -0.36094 D65 3.06225 -0.00011 0.00000 0.00761 0.00686 3.06911 D66 2.87786 0.00029 0.00000 0.05045 0.04881 2.92667 D67 0.15226 -0.00020 0.00000 -0.07727 -0.07872 0.07354 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.210064 0.001800 NO RMS Displacement 0.079166 0.001200 NO Predicted change in Energy=-3.677193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851101 -0.802045 0.432349 2 1 0 -2.795040 -1.141702 -0.018854 3 1 0 -1.733784 -1.288584 1.405247 4 6 0 -0.646092 -1.085429 -0.505355 5 6 0 -0.582992 0.131499 -1.378388 6 1 0 -0.110033 0.188459 -2.345514 7 6 0 -1.782687 0.708791 0.479840 8 6 0 -1.277675 1.157269 -0.731915 9 1 0 -1.289816 2.186038 -1.065934 10 1 0 -0.667912 -2.041490 -1.030193 11 1 0 -2.304636 1.312618 1.208402 12 6 0 0.646090 -1.085427 0.505352 13 6 0 0.582987 0.131501 1.378384 14 6 0 1.851101 -0.802043 -0.432349 15 6 0 1.277675 1.157271 0.731914 16 1 0 2.795038 -1.141703 0.018857 17 1 0 1.733787 -1.288581 -1.405248 18 6 0 1.782692 0.708792 -0.479837 19 1 0 1.289817 2.186039 1.065935 20 1 0 2.304645 1.312619 -1.208397 21 1 0 0.110026 0.188461 2.345510 22 1 0 0.667909 -2.041487 1.030191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099987 0.000000 3 H 1.094081 1.782106 0.000000 4 C 1.552946 2.204048 2.207883 0.000000 5 C 2.399661 2.891804 3.330102 1.499026 0.000000 6 H 3.424754 3.793671 4.345853 2.301377 1.078086 7 C 1.513129 2.167459 2.201880 2.341298 2.285944 8 C 2.350157 2.845368 3.279892 2.340923 1.397397 9 H 3.389473 3.799464 4.286822 3.380994 2.195076 10 H 2.252819 2.521329 2.763027 1.090864 2.202346 11 H 2.297770 2.787533 2.670369 3.382064 3.324241 12 C 2.514278 3.481283 2.552427 1.640507 2.557347 13 C 2.773314 3.870967 2.717497 2.557347 2.993208 14 C 3.801842 4.676855 4.057695 2.514282 2.773319 15 C 3.703768 4.736659 3.937572 3.203344 2.994606 16 H 4.676853 5.590205 4.738553 3.481285 3.870972 17 H 4.057697 4.738558 4.463511 2.552430 2.717501 18 C 4.039698 4.959079 4.461912 3.019747 2.595596 19 H 4.381260 5.379283 4.618474 4.113295 3.701791 20 H 4.943084 5.783207 5.468666 3.866749 3.124482 21 H 2.913298 3.974791 2.542714 3.212778 3.788262 22 H 2.870374 3.728556 2.544732 2.235744 3.476762 6 7 8 9 10 6 H 0.000000 7 C 3.324325 0.000000 8 C 2.214878 1.387270 0.000000 9 H 2.649440 2.194219 1.081703 0.000000 10 H 2.648390 3.329709 3.269991 4.273175 0.000000 11 H 4.325545 1.080667 2.200820 2.639191 4.352035 12 C 3.212779 3.019738 3.203340 4.113289 2.235745 13 C 3.788264 2.595584 2.994599 3.701783 3.476763 14 C 2.913305 4.039693 3.703767 4.381258 2.870378 15 C 3.512107 3.103303 2.944929 3.298883 4.137922 16 H 3.974798 4.959072 4.736658 5.379281 3.728558 17 H 2.542719 4.461909 3.937571 4.618472 2.544738 18 C 2.708118 3.692276 3.103308 3.459200 3.724567 19 H 4.193791 3.459197 3.298885 3.346545 5.108664 20 H 2.896107 4.463298 3.617207 3.701797 4.485298 21 H 4.696183 2.708105 3.512100 4.193783 4.119859 22 H 4.119860 3.724558 4.137917 5.108659 2.455525 11 12 13 14 15 11 H 0.000000 12 C 3.866740 0.000000 13 C 3.124467 1.499026 0.000000 14 C 4.943077 1.552946 2.399661 0.000000 15 C 3.617199 2.340923 1.397397 2.350157 0.000000 16 H 5.783198 2.204047 2.891805 1.099988 2.845369 17 H 5.468661 2.207883 3.330102 1.094081 3.279892 18 C 4.463295 2.341299 2.285945 1.513129 1.387269 19 H 3.701790 3.380995 2.195076 3.389473 1.081703 20 H 5.204458 3.382065 3.324242 2.297771 2.200820 21 H 2.896090 2.301377 1.078086 3.424754 2.214879 22 H 4.485287 1.090864 2.202346 2.252818 3.269990 16 17 18 19 20 16 H 0.000000 17 H 1.782106 0.000000 18 C 2.167458 2.201881 0.000000 19 H 3.799465 4.286821 2.194218 0.000000 20 H 2.787532 2.670369 1.080667 2.639190 0.000000 21 H 3.793671 4.345853 3.324326 2.649441 4.325545 22 H 2.521326 2.763028 3.329709 4.273175 4.352035 21 22 21 H 0.000000 22 H 2.648389 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.855002 -0.798592 0.415301 2 1 0 -2.794750 -1.138250 -0.044568 3 1 0 -1.746644 -1.285127 1.389239 4 6 0 -0.641416 -1.081982 -0.511273 5 6 0 -0.570282 0.134941 -1.383694 6 1 0 -0.088444 0.191896 -2.346428 7 6 0 -1.787025 0.712244 0.463411 8 6 0 -1.270884 1.160715 -0.743646 9 1 0 -1.279949 2.189482 -1.077768 10 1 0 -0.658407 -2.038046 -1.036286 11 1 0 -2.315656 1.316075 1.187137 12 6 0 0.641410 -1.081977 0.511282 13 6 0 0.570278 0.134955 1.383690 14 6 0 1.855000 -0.798601 -0.415292 15 6 0 1.270888 1.160720 0.743635 16 1 0 2.794745 -1.138260 0.044583 17 1 0 1.746643 -1.285143 -1.389227 18 6 0 1.787033 0.712235 -0.463415 19 1 0 1.279957 2.189490 1.077748 20 1 0 2.315669 1.316057 -1.187145 21 1 0 0.088438 0.191920 2.346423 22 1 0 0.658398 -2.038035 1.036304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3748525 1.4452129 1.3709589 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 529.8271238835 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.68D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "Cope_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.000003 -0.013399 0.000001 Ang= 1.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22483082. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.066071603 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0086 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 0.000396192 -0.003144912 0.003540848 2 1 0.000442992 0.000644454 -0.001376009 3 1 -0.001181257 -0.000430470 -0.000039990 4 6 -0.001455252 -0.000204464 -0.000004125 5 6 0.007762737 0.000983354 0.004611129 6 1 -0.002341777 -0.001609006 -0.001694201 7 6 0.001691481 0.000069828 0.001378567 8 6 0.002014282 0.003278810 0.000118440 9 1 0.000252643 0.000607841 0.000293619 10 1 0.000608254 -0.000361399 0.000118076 11 1 -0.000733334 0.000165946 0.000046927 12 6 0.001455338 -0.000204617 0.000004003 13 6 -0.007763345 0.000983224 -0.004611157 14 6 -0.000396204 -0.003144851 -0.003540915 15 6 -0.002013924 0.003278975 -0.000118916 16 1 -0.000443025 0.000644409 0.001375947 17 1 0.001181201 -0.000430445 0.000040026 18 6 -0.001691236 0.000070004 -0.001378190 19 1 -0.000252690 0.000607867 -0.000293623 20 1 0.000733235 0.000165872 -0.000046853 21 1 0.002341903 -0.001609027 0.001694403 22 1 -0.000608213 -0.000361395 -0.000118005 ------------------------------------------------------------------- Cartesian Forces: Max 0.007763345 RMS 0.002085003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010197893 RMS 0.002284539 Search for a saddle point. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02794 0.00775 0.01033 0.01094 0.01134 Eigenvalues --- 0.01398 0.01930 0.01942 0.02027 0.02329 Eigenvalues --- 0.02674 0.03167 0.03975 0.04196 0.04486 Eigenvalues --- 0.04648 0.04752 0.05377 0.05988 0.06422 Eigenvalues --- 0.06812 0.06836 0.07844 0.08250 0.09573 Eigenvalues --- 0.09636 0.10750 0.10806 0.11072 0.11253 Eigenvalues --- 0.11720 0.13243 0.15643 0.19837 0.20015 Eigenvalues --- 0.23109 0.23921 0.24927 0.25417 0.26682 Eigenvalues --- 0.27153 0.31086 0.32125 0.32357 0.32555 Eigenvalues --- 0.33970 0.34005 0.34294 0.34324 0.35918 Eigenvalues --- 0.35985 0.36241 0.36301 0.36658 0.36879 Eigenvalues --- 0.37389 0.39759 0.45825 0.46278 0.49466 Eigenvectors required to have negative eigenvalues: D21 D39 D33 D56 D9 1 0.28181 -0.28181 0.22115 -0.22115 -0.17861 D47 A9 A23 D8 D53 1 0.17861 -0.17180 0.17180 -0.16500 0.16500 RFO step: Lambda0=4.345208221D-12 Lambda=-3.78030330D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04379735 RMS(Int)= 0.00130643 Iteration 2 RMS(Cart)= 0.00149620 RMS(Int)= 0.00060954 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00060954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07868 -0.00002 0.00000 -0.00156 -0.00156 2.07712 R2 2.06751 0.00003 0.00000 -0.00024 -0.00024 2.06727 R3 2.93464 -0.00017 0.00000 0.00025 0.00002 2.93467 R4 2.85940 0.00250 0.00000 0.01292 0.01270 2.87210 R5 2.83275 -0.00116 0.00000 0.02117 0.02159 2.85434 R6 2.06143 0.00025 0.00000 0.00070 0.00070 2.06214 R7 3.10011 -0.01020 0.00000 -0.04290 -0.04290 3.05721 R8 2.03729 0.00040 0.00000 0.00255 0.00255 2.03983 R9 2.64070 0.00153 0.00000 0.00003 0.00032 2.64102 R10 2.62156 0.00190 0.00000 0.00949 0.00924 2.63080 R11 2.04216 0.00048 0.00000 0.00253 0.00253 2.04469 R12 2.04412 0.00048 0.00000 0.00133 0.00133 2.04545 R13 2.83275 -0.00116 0.00000 0.02117 0.02159 2.85434 R14 2.93464 -0.00017 0.00000 0.00025 0.00002 2.93467 R15 2.06143 0.00025 0.00000 0.00070 0.00070 2.06214 R16 2.64070 0.00153 0.00000 0.00003 0.00032 2.64102 R17 2.03729 0.00040 0.00000 0.00255 0.00255 2.03983 R18 2.07868 -0.00002 0.00000 -0.00156 -0.00156 2.07712 R19 2.06751 0.00003 0.00000 -0.00024 -0.00024 2.06727 R20 2.85940 0.00250 0.00000 0.01292 0.01270 2.87210 R21 2.62156 0.00190 0.00000 0.00949 0.00924 2.63080 R22 2.04412 0.00048 0.00000 0.00133 0.00133 2.04545 R23 2.04217 0.00048 0.00000 0.00253 0.00253 2.04469 A1 1.89595 -0.00024 0.00000 0.00832 0.00827 1.90423 A2 1.94104 -0.00125 0.00000 -0.00289 -0.00299 1.93804 A3 1.93905 0.00220 0.00000 -0.00674 -0.00661 1.93245 A4 1.95259 0.00236 0.00000 0.00800 0.00817 1.96076 A5 1.99464 -0.00091 0.00000 0.00604 0.00604 2.00069 A6 1.73764 -0.00225 0.00000 -0.01465 -0.01500 1.72264 A7 1.80924 0.00313 0.00000 0.00231 0.00259 1.81183 A8 2.02075 -0.00101 0.00000 0.00265 0.00267 2.02341 A9 1.81232 -0.00079 0.00000 -0.00097 -0.00147 1.81085 A10 2.01765 0.00111 0.00000 -0.00149 -0.00159 2.01605 A11 1.90250 -0.00818 0.00000 -0.02694 -0.02689 1.87561 A12 1.88828 0.00479 0.00000 0.02149 0.02155 1.90982 A13 2.19422 -0.00065 0.00000 -0.01004 -0.01270 2.18152 A14 1.88132 -0.00032 0.00000 -0.00226 -0.00355 1.87776 A15 2.20722 0.00096 0.00000 0.00882 0.00577 2.21299 A16 1.88792 0.00190 0.00000 -0.00183 -0.00279 1.88513 A17 2.16184 -0.00095 0.00000 -0.00708 -0.00768 2.15416 A18 2.19453 -0.00071 0.00000 -0.00830 -0.00873 2.18580 A19 1.92598 -0.00131 0.00000 -0.00873 -0.00855 1.91743 A20 2.16622 0.00096 0.00000 0.00341 0.00288 2.16910 A21 2.18108 0.00037 0.00000 -0.00003 -0.00038 2.18070 A22 1.90250 -0.00818 0.00000 -0.02694 -0.02689 1.87561 A23 1.81232 -0.00079 0.00000 -0.00098 -0.00148 1.81085 A24 1.88827 0.00479 0.00000 0.02149 0.02155 1.90982 A25 1.80924 0.00313 0.00000 0.00231 0.00259 1.81183 A26 2.01765 0.00111 0.00000 -0.00149 -0.00159 2.01605 A27 2.02075 -0.00101 0.00000 0.00265 0.00267 2.02341 A28 1.88132 -0.00032 0.00000 -0.00226 -0.00355 1.87776 A29 2.19422 -0.00065 0.00000 -0.01004 -0.01270 2.18152 A30 2.20722 0.00096 0.00000 0.00882 0.00577 2.21299 A31 1.94104 -0.00125 0.00000 -0.00289 -0.00299 1.93804 A32 1.95259 0.00236 0.00000 0.00800 0.00817 1.96076 A33 1.73764 -0.00225 0.00000 -0.01466 -0.01500 1.72264 A34 1.89595 -0.00024 0.00000 0.00832 0.00827 1.90423 A35 1.93905 0.00220 0.00000 -0.00674 -0.00660 1.93245 A36 1.99464 -0.00091 0.00000 0.00604 0.00604 2.00069 A37 1.92598 -0.00131 0.00000 -0.00873 -0.00855 1.91743 A38 2.16622 0.00096 0.00000 0.00341 0.00288 2.16910 A39 2.18108 0.00037 0.00000 -0.00003 -0.00038 2.18070 A40 1.88792 0.00190 0.00000 -0.00183 -0.00279 1.88513 A41 2.16184 -0.00095 0.00000 -0.00708 -0.00768 2.15416 A42 2.19453 -0.00071 0.00000 -0.00830 -0.00873 2.18580 D1 1.52932 0.00241 0.00000 -0.03614 -0.03617 1.49315 D2 -0.69914 -0.00084 0.00000 -0.03785 -0.03799 -0.73713 D3 -2.76606 -0.00568 0.00000 -0.06517 -0.06519 -2.83124 D4 -2.63023 0.00287 0.00000 -0.02186 -0.02183 -2.65207 D5 1.42449 -0.00038 0.00000 -0.02356 -0.02365 1.40084 D6 -0.64242 -0.00522 0.00000 -0.05088 -0.05085 -0.69327 D7 -0.51605 0.00156 0.00000 -0.01967 -0.01985 -0.53590 D8 -2.74451 -0.00169 0.00000 -0.02138 -0.02167 -2.76617 D9 1.47176 -0.00652 0.00000 -0.04869 -0.04886 1.42290 D10 -1.50494 -0.00016 0.00000 0.06320 0.06317 -1.44177 D11 1.35485 0.00062 0.00000 0.00126 0.00117 1.35602 D12 2.62539 -0.00090 0.00000 0.05286 0.05279 2.67818 D13 -0.79801 -0.00013 0.00000 -0.00908 -0.00920 -0.80721 D14 0.54193 -0.00191 0.00000 0.04966 0.04965 0.59158 D15 -2.88147 -0.00113 0.00000 -0.01229 -0.01235 -2.89381 D16 -2.76820 -0.00003 0.00000 0.10905 0.10822 -2.65998 D17 0.34341 -0.00050 0.00000 -0.01128 -0.01124 0.33217 D18 -0.53782 0.00189 0.00000 0.11332 0.11267 -0.42515 D19 2.57379 0.00142 0.00000 -0.00702 -0.00680 2.56700 D20 1.59295 0.00258 0.00000 0.11947 0.11892 1.71187 D21 -1.57862 0.00211 0.00000 -0.00087 -0.00055 -1.57917 D22 -0.84350 0.00062 0.00000 -0.00798 -0.00785 -0.85136 D23 -2.76347 0.00064 0.00000 0.00030 0.00010 -2.76337 D24 1.36364 -0.00020 0.00000 -0.01328 -0.01351 1.35013 D25 1.07646 0.00061 0.00000 -0.01626 -0.01580 1.06066 D26 -0.84351 0.00062 0.00000 -0.00798 -0.00785 -0.85136 D27 -2.99958 -0.00021 0.00000 -0.02156 -0.02146 -3.02104 D28 -2.99958 -0.00021 0.00000 -0.02156 -0.02146 -3.02104 D29 1.36364 -0.00020 0.00000 -0.01328 -0.01351 1.35013 D30 -0.79243 -0.00104 0.00000 -0.02686 -0.02712 -0.81955 D31 -0.00016 0.00001 0.00000 0.04619 0.04606 0.04589 D32 2.99690 0.00015 0.00000 0.00734 0.00738 3.00428 D33 3.11116 -0.00050 0.00000 -0.07571 -0.07659 3.03457 D34 -0.17496 -0.00036 0.00000 -0.11456 -0.11527 -0.29022 D35 -0.36094 0.00091 0.00000 -0.06189 -0.06203 -0.42297 D36 2.92667 0.00071 0.00000 -0.02297 -0.02336 2.90331 D37 3.06911 0.00016 0.00000 0.00123 0.00114 3.07026 D38 0.07354 -0.00004 0.00000 0.04016 0.03981 0.11335 D39 -1.57863 0.00211 0.00000 -0.00086 -0.00054 -1.57917 D40 1.59295 0.00258 0.00000 0.11947 0.11892 1.71187 D41 0.34341 -0.00050 0.00000 -0.01128 -0.01124 0.33217 D42 -2.76820 -0.00003 0.00000 0.10905 0.10822 -2.65998 D43 2.57379 0.00142 0.00000 -0.00701 -0.00679 2.56700 D44 -0.53782 0.00189 0.00000 0.11332 0.11267 -0.42515 D45 -2.76605 -0.00568 0.00000 -0.06517 -0.06519 -2.83124 D46 -0.64242 -0.00522 0.00000 -0.05088 -0.05085 -0.69327 D47 1.47176 -0.00652 0.00000 -0.04870 -0.04886 1.42290 D48 1.52932 0.00241 0.00000 -0.03615 -0.03618 1.49315 D49 -2.63023 0.00287 0.00000 -0.02186 -0.02184 -2.65207 D50 -0.51605 0.00156 0.00000 -0.01967 -0.01985 -0.53590 D51 -0.69913 -0.00084 0.00000 -0.03785 -0.03800 -0.73713 D52 1.42450 -0.00038 0.00000 -0.02357 -0.02366 1.40084 D53 -2.74450 -0.00169 0.00000 -0.02138 -0.02167 -2.76617 D54 -0.00016 0.00001 0.00000 0.04619 0.04606 0.04589 D55 2.99691 0.00015 0.00000 0.00734 0.00738 3.00428 D56 3.11116 -0.00050 0.00000 -0.07570 -0.07659 3.03457 D57 -0.17496 -0.00036 0.00000 -0.11456 -0.11526 -0.29022 D58 0.54192 -0.00191 0.00000 0.04966 0.04966 0.59158 D59 -2.88147 -0.00113 0.00000 -0.01229 -0.01235 -2.89381 D60 -1.50494 -0.00016 0.00000 0.06320 0.06317 -1.44177 D61 1.35485 0.00062 0.00000 0.00126 0.00117 1.35602 D62 2.62538 -0.00090 0.00000 0.05287 0.05280 2.67818 D63 -0.79801 -0.00013 0.00000 -0.00908 -0.00921 -0.80721 D64 -0.36094 0.00091 0.00000 -0.06190 -0.06203 -0.42297 D65 3.06911 0.00016 0.00000 0.00124 0.00114 3.07026 D66 2.92667 0.00071 0.00000 -0.02297 -0.02336 2.90331 D67 0.07354 -0.00004 0.00000 0.04016 0.03981 0.11335 Item Value Threshold Converged? Maximum Force 0.010198 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.130277 0.001800 NO RMS Displacement 0.044232 0.001200 NO Predicted change in Energy=-2.246694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.844939 -0.811519 0.423226 2 1 0 -2.789237 -1.090825 -0.065086 3 1 0 -1.767971 -1.335882 1.380229 4 6 0 -0.632279 -1.095081 -0.504527 5 6 0 -0.532044 0.147830 -1.356926 6 1 0 -0.124378 0.182154 -2.355827 7 6 0 -1.714388 0.699822 0.516749 8 6 0 -1.230168 1.166291 -0.702286 9 1 0 -1.230431 2.202915 -1.013761 10 1 0 -0.660221 -2.039003 -1.051363 11 1 0 -2.235706 1.298729 1.251781 12 6 0 0.632279 -1.095081 0.504528 13 6 0 0.532045 0.147830 1.356926 14 6 0 1.844939 -0.811519 -0.423227 15 6 0 1.230168 1.166291 0.702286 16 1 0 2.789237 -1.090825 0.065084 17 1 0 1.767969 -1.335881 -1.380230 18 6 0 1.714387 0.699822 -0.516750 19 1 0 1.230432 2.202915 1.013761 20 1 0 2.235705 1.298730 -1.251782 21 1 0 0.124379 0.182154 2.355828 22 1 0 0.660222 -2.039003 1.051363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099163 0.000000 3 H 1.093955 1.786610 0.000000 4 C 1.552958 2.201272 2.213614 0.000000 5 C 2.411013 2.880631 3.349766 1.510450 0.000000 6 H 3.416263 3.737572 4.354762 2.305777 1.079433 7 C 1.519849 2.168006 2.211913 2.331447 2.283263 8 C 2.357213 2.816255 3.299541 2.347421 1.397567 9 H 3.395491 3.765446 4.306184 3.390263 2.197472 10 H 2.254925 2.530710 2.762993 1.091236 2.211795 11 H 2.300511 2.783973 2.678890 3.374305 3.321504 12 C 2.494720 3.468609 2.566327 1.617807 2.522991 13 C 2.728039 3.819332 2.737154 2.522991 2.915009 14 C 3.785721 4.656379 4.071919 2.494719 2.728038 15 C 3.666864 4.673227 3.963497 3.168425 2.895343 16 H 4.656380 5.579993 4.749506 3.468609 3.819331 17 H 4.071918 4.749504 4.485867 2.566326 2.737152 18 C 3.979511 4.867551 4.457515 2.954432 2.461106 19 H 4.346659 5.307577 4.652719 4.080646 3.598590 20 H 4.889832 5.689311 5.467914 3.809731 2.999343 21 H 2.932670 3.996306 2.614806 3.222653 3.770492 22 H 2.859564 3.747568 2.549245 2.232116 3.464619 6 7 8 9 10 6 H 0.000000 7 C 3.323825 0.000000 8 C 2.219346 1.392160 0.000000 9 H 2.666078 2.199082 1.082407 0.000000 10 H 2.631025 3.327372 3.274233 4.280236 0.000000 11 H 4.326579 1.082005 2.201597 2.638335 4.350527 12 C 3.222653 2.954433 3.168425 4.080646 2.232115 13 C 3.770491 2.461108 2.895343 3.598590 3.464620 14 C 2.932668 3.979512 3.666863 4.346658 2.859563 15 C 3.486457 2.987043 2.833033 3.173949 4.113729 16 H 3.996304 4.867552 4.673227 5.307576 3.747567 17 H 2.614804 4.457514 3.963496 4.652718 2.549243 18 C 2.651649 3.581148 2.987042 3.343390 3.664115 19 H 4.156093 3.343392 3.173950 3.188525 5.082634 20 H 2.834722 4.369168 3.511661 3.590028 4.423462 21 H 4.718217 2.651651 3.486458 4.156094 4.142232 22 H 4.142231 3.664116 4.113729 5.082634 2.482947 11 12 13 14 15 11 H 0.000000 12 C 3.809732 0.000000 13 C 2.999345 1.510450 0.000000 14 C 4.889833 1.552958 2.411013 0.000000 15 C 3.511662 2.347421 1.397567 2.357213 0.000000 16 H 5.689313 2.201272 2.880632 1.099163 2.816256 17 H 5.467913 2.213614 3.349766 1.093955 3.299541 18 C 4.369168 2.331447 2.283263 1.519849 1.392160 19 H 3.590030 3.390263 2.197471 3.395491 1.082407 20 H 5.124583 3.374304 3.321504 2.300511 2.201597 21 H 2.834725 2.305776 1.079432 3.416263 2.219346 22 H 4.423463 1.091236 2.211794 2.254925 3.274233 16 17 18 19 20 16 H 0.000000 17 H 1.786610 0.000000 18 C 2.168007 2.211913 0.000000 19 H 3.765446 4.306184 2.199082 0.000000 20 H 2.783973 2.678890 1.082005 2.638335 0.000000 21 H 3.737573 4.354762 3.323825 2.666078 4.326579 22 H 2.530710 2.762993 3.327372 4.280236 4.350526 21 22 21 H 0.000000 22 H 2.631025 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.858628 -0.807689 0.358362 2 1 0 -2.785248 -1.086996 -0.162717 3 1 0 -1.815218 -1.332053 1.317474 4 6 0 -0.614224 -1.091252 -0.526359 5 6 0 -0.484202 0.151659 -1.374724 6 1 0 -0.041807 0.185983 -2.358738 7 6 0 -1.731432 0.703652 0.456399 8 6 0 -1.204821 1.170120 -0.744933 9 1 0 -1.194177 2.206744 -1.056225 10 1 0 -0.623001 -2.035174 -1.073837 11 1 0 -2.278169 1.302559 1.172725 12 6 0 0.614224 -1.091252 0.526359 13 6 0 0.484203 0.151659 1.374725 14 6 0 1.858628 -0.807689 -0.358362 15 6 0 1.204822 1.170120 0.744933 16 1 0 2.785248 -1.086996 0.162716 17 1 0 1.815217 -1.332052 -1.317474 18 6 0 1.731431 0.703652 -0.456400 19 1 0 1.194178 2.206744 1.056226 20 1 0 2.278168 1.302559 -1.172726 21 1 0 0.041808 0.185983 2.358739 22 1 0 0.623001 -2.035173 1.073837 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3786611 1.5027938 1.4113454 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 533.5497322061 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.52D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "Cope_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.000002 0.012328 -0.000001 Ang= -1.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22483082. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.068549705 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0085 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 0.000281155 0.000291893 0.000122229 2 1 -0.000002296 0.000155475 -0.000206980 3 1 -0.000219593 -0.000221433 -0.000001595 4 6 -0.000407452 0.000044007 -0.000181533 5 6 0.002067264 0.001202364 0.000565874 6 1 -0.001632593 -0.000638130 -0.000507037 7 6 0.000410235 -0.000369000 -0.000235743 8 6 0.000140299 -0.000456171 -0.000032171 9 1 0.000221308 0.000014424 0.000193762 10 1 0.000439311 0.000021241 -0.000041806 11 1 0.000009626 -0.000044625 0.000034180 12 6 0.000407428 0.000043994 0.000181561 13 6 -0.002067166 0.001202313 -0.000565909 14 6 -0.000281108 0.000291886 -0.000122223 15 6 -0.000140338 -0.000456156 0.000032221 16 1 0.000002292 0.000155493 0.000206986 17 1 0.000219622 -0.000221453 0.000001612 18 6 -0.000410267 -0.000369032 0.000235676 19 1 -0.000221317 0.000014422 -0.000193757 20 1 -0.000009628 -0.000044628 -0.000034163 21 1 0.001632549 -0.000638113 0.000507030 22 1 -0.000439331 0.000021229 0.000041788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067264 RMS 0.000571738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031743 RMS 0.000310856 Search for a saddle point. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02794 0.00682 0.01033 0.01041 0.01134 Eigenvalues --- 0.01469 0.01920 0.01929 0.02084 0.02332 Eigenvalues --- 0.02673 0.03167 0.04062 0.04196 0.04587 Eigenvalues --- 0.04648 0.04752 0.05481 0.06039 0.06420 Eigenvalues --- 0.06811 0.06843 0.07856 0.08243 0.09632 Eigenvalues --- 0.09679 0.10778 0.10820 0.11174 0.11245 Eigenvalues --- 0.11993 0.13239 0.15663 0.19830 0.20080 Eigenvalues --- 0.23213 0.23912 0.25196 0.25401 0.26670 Eigenvalues --- 0.27199 0.31291 0.32122 0.32360 0.32554 Eigenvalues --- 0.33969 0.34005 0.34293 0.34345 0.35917 Eigenvalues --- 0.35984 0.36237 0.36303 0.36655 0.36880 Eigenvalues --- 0.37386 0.40094 0.46274 0.46554 0.55906 Eigenvectors required to have negative eigenvalues: D39 D21 D56 D33 D47 1 0.28114 -0.28114 0.22141 -0.22141 -0.17841 D9 A23 A9 D53 D8 1 0.17841 -0.17176 0.17176 -0.16449 0.16449 RFO step: Lambda0=3.034725249D-14 Lambda=-6.24272512D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02247524 RMS(Int)= 0.00052691 Iteration 2 RMS(Cart)= 0.00051440 RMS(Int)= 0.00024440 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00024440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07712 0.00006 0.00000 -0.00027 -0.00027 2.07685 R2 2.06727 0.00008 0.00000 0.00072 0.00072 2.06799 R3 2.93467 -0.00046 0.00000 -0.00147 -0.00154 2.93312 R4 2.87210 -0.00026 0.00000 0.00015 -0.00001 2.87209 R5 2.85434 0.00005 0.00000 0.00950 0.00972 2.86405 R6 2.06214 -0.00001 0.00000 -0.00022 -0.00022 2.06192 R7 3.05721 -0.00082 0.00000 -0.01024 -0.01024 3.04697 R8 2.03983 -0.00016 0.00000 0.00020 0.00020 2.04004 R9 2.64102 -0.00060 0.00000 -0.00080 -0.00065 2.64037 R10 2.63080 -0.00013 0.00000 0.00099 0.00088 2.63168 R11 2.04469 -0.00001 0.00000 -0.00005 -0.00005 2.04465 R12 2.04545 -0.00004 0.00000 -0.00001 -0.00001 2.04545 R13 2.85434 0.00005 0.00000 0.00950 0.00971 2.86405 R14 2.93467 -0.00046 0.00000 -0.00147 -0.00154 2.93312 R15 2.06214 -0.00001 0.00000 -0.00022 -0.00022 2.06192 R16 2.64102 -0.00060 0.00000 -0.00080 -0.00065 2.64037 R17 2.03983 -0.00016 0.00000 0.00020 0.00020 2.04004 R18 2.07712 0.00006 0.00000 -0.00027 -0.00027 2.07685 R19 2.06727 0.00008 0.00000 0.00072 0.00072 2.06799 R20 2.87210 -0.00026 0.00000 0.00015 -0.00001 2.87209 R21 2.63080 -0.00013 0.00000 0.00099 0.00088 2.63168 R22 2.04545 -0.00004 0.00000 -0.00001 -0.00001 2.04545 R23 2.04469 -0.00001 0.00000 -0.00005 -0.00005 2.04465 A1 1.90423 -0.00007 0.00000 0.00004 0.00001 1.90424 A2 1.93804 -0.00001 0.00000 0.00356 0.00357 1.94161 A3 1.93245 0.00021 0.00000 -0.00078 -0.00068 1.93177 A4 1.96076 0.00019 0.00000 -0.00045 -0.00038 1.96039 A5 2.00069 0.00004 0.00000 0.00281 0.00280 2.00348 A6 1.72264 -0.00038 0.00000 -0.00539 -0.00554 1.71710 A7 1.81183 0.00034 0.00000 -0.00137 -0.00122 1.81061 A8 2.02341 0.00012 0.00000 0.00624 0.00624 2.02966 A9 1.81085 -0.00053 0.00000 -0.00552 -0.00566 1.80519 A10 2.01605 -0.00019 0.00000 -0.00129 -0.00138 2.01467 A11 1.87561 -0.00044 0.00000 -0.00273 -0.00273 1.87288 A12 1.90982 0.00059 0.00000 0.00350 0.00355 1.91337 A13 2.18152 -0.00012 0.00000 -0.00783 -0.00900 2.17252 A14 1.87776 -0.00025 0.00000 -0.00417 -0.00463 1.87314 A15 2.21299 0.00032 0.00000 0.00068 -0.00065 2.21234 A16 1.88513 0.00025 0.00000 -0.00323 -0.00338 1.88176 A17 2.15416 -0.00017 0.00000 0.00000 0.00002 2.15418 A18 2.18580 -0.00008 0.00000 -0.00021 -0.00014 2.18566 A19 1.91743 0.00001 0.00000 -0.00156 -0.00137 1.91605 A20 2.16910 0.00000 0.00000 -0.00034 -0.00049 2.16862 A21 2.18070 -0.00002 0.00000 -0.00036 -0.00047 2.18023 A22 1.87561 -0.00044 0.00000 -0.00273 -0.00273 1.87288 A23 1.81085 -0.00053 0.00000 -0.00552 -0.00565 1.80519 A24 1.90982 0.00059 0.00000 0.00350 0.00355 1.91337 A25 1.81183 0.00034 0.00000 -0.00137 -0.00122 1.81061 A26 2.01605 -0.00019 0.00000 -0.00129 -0.00138 2.01467 A27 2.02341 0.00012 0.00000 0.00624 0.00624 2.02966 A28 1.87776 -0.00025 0.00000 -0.00417 -0.00463 1.87314 A29 2.18152 -0.00012 0.00000 -0.00783 -0.00900 2.17252 A30 2.21299 0.00032 0.00000 0.00068 -0.00065 2.21234 A31 1.93804 -0.00001 0.00000 0.00356 0.00357 1.94161 A32 1.96076 0.00019 0.00000 -0.00045 -0.00038 1.96039 A33 1.72264 -0.00038 0.00000 -0.00539 -0.00554 1.71710 A34 1.90423 -0.00007 0.00000 0.00004 0.00001 1.90424 A35 1.93245 0.00021 0.00000 -0.00078 -0.00068 1.93177 A36 2.00069 0.00004 0.00000 0.00281 0.00280 2.00348 A37 1.91743 0.00001 0.00000 -0.00156 -0.00137 1.91605 A38 2.16910 0.00000 0.00000 -0.00034 -0.00049 2.16862 A39 2.18070 -0.00002 0.00000 -0.00036 -0.00047 2.18023 A40 1.88513 0.00025 0.00000 -0.00322 -0.00338 1.88176 A41 2.15416 -0.00017 0.00000 0.00000 0.00002 2.15418 A42 2.18580 -0.00008 0.00000 -0.00021 -0.00014 2.18566 D1 1.49315 0.00002 0.00000 -0.01728 -0.01733 1.47582 D2 -0.73713 -0.00009 0.00000 -0.01879 -0.01884 -0.75597 D3 -2.83124 -0.00053 0.00000 -0.02278 -0.02279 -2.85404 D4 -2.65207 0.00007 0.00000 -0.01495 -0.01496 -2.66703 D5 1.40084 -0.00005 0.00000 -0.01645 -0.01648 1.38436 D6 -0.69327 -0.00048 0.00000 -0.02045 -0.02043 -0.71370 D7 -0.53590 -0.00002 0.00000 -0.01497 -0.01504 -0.55094 D8 -2.76617 -0.00014 0.00000 -0.01647 -0.01656 -2.78273 D9 1.42290 -0.00057 0.00000 -0.02046 -0.02051 1.40239 D10 -1.44177 0.00013 0.00000 0.02313 0.02313 -1.41864 D11 1.35602 0.00010 0.00000 0.01325 0.01324 1.36926 D12 2.67818 0.00002 0.00000 0.02156 0.02152 2.69970 D13 -0.80721 -0.00001 0.00000 0.01168 0.01163 -0.79558 D14 0.59158 0.00001 0.00000 0.02417 0.02415 0.61573 D15 -2.89381 -0.00002 0.00000 0.01429 0.01426 -2.87955 D16 -2.65998 0.00042 0.00000 0.07907 0.07882 -2.58116 D17 0.33217 0.00008 0.00000 0.00233 0.00237 0.33454 D18 -0.42515 0.00073 0.00000 0.08522 0.08504 -0.34011 D19 2.56700 0.00039 0.00000 0.00848 0.00859 2.57559 D20 1.71187 0.00103 0.00000 0.08681 0.08663 1.79849 D21 -1.57917 0.00070 0.00000 0.01007 0.01018 -1.56899 D22 -0.85136 0.00025 0.00000 -0.00580 -0.00578 -0.85714 D23 -2.76337 0.00026 0.00000 -0.00093 -0.00107 -2.76444 D24 1.35013 0.00011 0.00000 -0.00695 -0.00703 1.34310 D25 1.06066 0.00024 0.00000 -0.01066 -0.01050 1.05016 D26 -0.85136 0.00025 0.00000 -0.00580 -0.00578 -0.85714 D27 -3.02104 0.00010 0.00000 -0.01181 -0.01174 -3.03278 D28 -3.02104 0.00010 0.00000 -0.01181 -0.01174 -3.03278 D29 1.35013 0.00011 0.00000 -0.00695 -0.00703 1.34310 D30 -0.81955 -0.00004 0.00000 -0.01296 -0.01299 -0.83254 D31 0.04589 0.00000 0.00000 0.01359 0.01356 0.05945 D32 3.00428 -0.00005 0.00000 0.00071 0.00073 3.00502 D33 3.03457 -0.00040 0.00000 -0.06589 -0.06608 2.96849 D34 -0.29022 -0.00045 0.00000 -0.07877 -0.07891 -0.36913 D35 -0.42297 -0.00008 0.00000 -0.02459 -0.02462 -0.44759 D36 2.90331 -0.00003 0.00000 -0.01161 -0.01169 2.89162 D37 3.07026 -0.00003 0.00000 -0.01452 -0.01453 3.05572 D38 0.11335 0.00002 0.00000 -0.00154 -0.00160 0.11175 D39 -1.57917 0.00070 0.00000 0.01006 0.01017 -1.56899 D40 1.71187 0.00103 0.00000 0.08681 0.08662 1.79849 D41 0.33217 0.00008 0.00000 0.00233 0.00237 0.33454 D42 -2.65998 0.00042 0.00000 0.07907 0.07882 -2.58116 D43 2.56700 0.00039 0.00000 0.00848 0.00859 2.57559 D44 -0.42515 0.00073 0.00000 0.08522 0.08504 -0.34011 D45 -2.83124 -0.00053 0.00000 -0.02278 -0.02280 -2.85404 D46 -0.69327 -0.00048 0.00000 -0.02045 -0.02043 -0.71370 D47 1.42290 -0.00057 0.00000 -0.02046 -0.02051 1.40239 D48 1.49315 0.00002 0.00000 -0.01728 -0.01733 1.47582 D49 -2.65207 0.00007 0.00000 -0.01495 -0.01496 -2.66703 D50 -0.53590 -0.00002 0.00000 -0.01497 -0.01504 -0.55094 D51 -0.73713 -0.00009 0.00000 -0.01879 -0.01884 -0.75597 D52 1.40084 -0.00005 0.00000 -0.01645 -0.01648 1.38436 D53 -2.76617 -0.00014 0.00000 -0.01647 -0.01656 -2.78273 D54 0.04589 0.00000 0.00000 0.01359 0.01356 0.05945 D55 3.00428 -0.00005 0.00000 0.00071 0.00073 3.00502 D56 3.03457 -0.00040 0.00000 -0.06589 -0.06608 2.96849 D57 -0.29022 -0.00045 0.00000 -0.07877 -0.07890 -0.36913 D58 0.59158 0.00001 0.00000 0.02417 0.02415 0.61573 D59 -2.89381 -0.00002 0.00000 0.01430 0.01426 -2.87955 D60 -1.44177 0.00013 0.00000 0.02313 0.02313 -1.41864 D61 1.35602 0.00010 0.00000 0.01325 0.01324 1.36926 D62 2.67818 0.00002 0.00000 0.02156 0.02152 2.69970 D63 -0.80721 -0.00001 0.00000 0.01168 0.01163 -0.79558 D64 -0.42297 -0.00008 0.00000 -0.02459 -0.02462 -0.44759 D65 3.07026 -0.00003 0.00000 -0.01452 -0.01454 3.05572 D66 2.90331 -0.00003 0.00000 -0.01161 -0.01169 2.89162 D67 0.11335 0.00002 0.00000 -0.00154 -0.00160 0.11175 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.077643 0.001800 NO RMS Displacement 0.022553 0.001200 NO Predicted change in Energy=-3.362298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.841882 -0.812910 0.409533 2 1 0 -2.786604 -1.068418 -0.090528 3 1 0 -1.780887 -1.354766 1.358342 4 6 0 -0.624124 -1.095919 -0.510311 5 6 0 -0.514064 0.156114 -1.357256 6 1 0 -0.162284 0.174625 -2.377705 7 6 0 -1.686447 0.694518 0.525390 8 6 0 -1.212413 1.169054 -0.695064 9 1 0 -1.209659 2.208549 -0.996793 10 1 0 -0.644830 -2.035876 -1.064027 11 1 0 -2.194619 1.290463 1.271909 12 6 0 0.624124 -1.095919 0.510310 13 6 0 0.514063 0.156113 1.357255 14 6 0 1.841882 -0.812910 -0.409533 15 6 0 1.212413 1.169054 0.695064 16 1 0 2.786604 -1.068418 0.090529 17 1 0 1.780889 -1.354766 -1.358342 18 6 0 1.686448 0.694518 -0.525390 19 1 0 1.209659 2.208549 0.996793 20 1 0 2.194621 1.290463 -1.271908 21 1 0 0.162281 0.174625 2.377703 22 1 0 0.644829 -2.035876 1.064025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099020 0.000000 3 H 1.094334 1.786809 0.000000 4 C 1.552141 2.203019 2.212909 0.000000 5 C 2.413224 2.875503 3.355901 1.515591 0.000000 6 H 3.400731 3.696403 4.349363 2.305372 1.079541 7 C 1.519843 2.167404 2.214112 2.325268 2.282261 8 C 2.354686 2.801753 3.302924 2.347407 1.397224 9 H 3.392149 3.747877 4.309313 3.391022 2.196879 10 H 2.258309 2.543791 2.760871 1.091123 2.215379 11 H 2.300498 2.787651 2.678783 3.367133 3.320169 12 C 2.484237 3.463355 2.563248 1.612387 2.520091 13 C 2.718025 3.806567 2.747645 2.520091 2.902690 14 C 3.773724 4.646497 4.067364 2.484238 2.718027 15 C 3.652181 4.649254 3.971076 3.155297 2.866842 16 H 4.646497 5.576148 4.748823 3.463356 3.806569 17 H 4.067365 4.748825 4.479579 2.563249 2.747647 18 C 3.949118 4.827550 4.446394 2.923121 2.413324 19 H 4.334281 5.281183 4.665972 4.068616 3.567248 20 H 4.852296 5.636717 5.451616 3.770965 2.937857 21 H 2.977514 4.041441 2.674703 3.251668 3.795748 22 H 2.847409 3.747493 2.536658 2.229865 3.465610 6 7 8 9 10 6 H 0.000000 7 C 3.319837 0.000000 8 C 2.218770 1.392624 0.000000 9 H 2.672220 2.199240 1.082404 0.000000 10 H 2.616279 3.326599 3.275647 4.282371 0.000000 11 H 4.323790 1.081980 2.201920 2.638188 4.350054 12 C 3.251669 2.923119 3.155297 4.068615 2.229865 13 C 3.795749 2.413321 2.866841 3.567247 3.465610 14 C 2.977517 3.949117 3.652181 4.334282 2.847410 15 C 3.510069 2.942339 2.795038 3.131990 4.100649 16 H 4.041444 4.827549 4.649255 5.281183 3.747494 17 H 2.674706 4.446395 3.971078 4.665973 2.536660 18 C 2.668177 3.532782 2.942340 3.301810 3.630432 19 H 4.172087 3.301808 3.131990 3.134882 5.069640 20 H 2.832469 4.318346 3.457654 3.536622 4.378382 21 H 4.766471 2.668173 3.510067 4.172085 4.169322 22 H 4.169323 3.630430 4.100649 5.069640 2.488338 11 12 13 14 15 11 H 0.000000 12 C 3.770963 0.000000 13 C 2.937855 1.515591 0.000000 14 C 4.852295 1.552141 2.413224 0.000000 15 C 3.457652 2.347407 1.397224 2.354686 0.000000 16 H 5.636715 2.203019 2.875502 1.099020 2.801753 17 H 5.451616 2.212910 3.355901 1.094334 3.302924 18 C 4.318346 2.325268 2.282261 1.519843 1.392624 19 H 3.536620 3.391022 2.196879 3.392149 1.082404 20 H 5.073109 3.367133 3.320169 2.300498 2.201920 21 H 2.832464 2.305372 1.079541 3.400731 2.218770 22 H 4.378380 1.091123 2.215379 2.258309 3.275646 16 17 18 19 20 16 H 0.000000 17 H 1.786809 0.000000 18 C 2.167404 2.214112 0.000000 19 H 3.747877 4.309313 2.199240 0.000000 20 H 2.787651 2.678783 1.081980 2.638188 0.000000 21 H 3.696403 4.349363 3.319837 2.672220 4.323790 22 H 2.543791 2.760871 3.326599 4.282371 4.350054 21 22 21 H 0.000000 22 H 2.616279 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.855290 -0.809568 0.343723 2 1 0 -2.781617 -1.065076 -0.189643 3 1 0 -1.828102 -1.351424 1.294102 4 6 0 -0.605567 -1.092578 -0.532199 5 6 0 -0.465435 0.159454 -1.374691 6 1 0 -0.077560 0.177965 -2.381974 7 6 0 -1.704076 0.697859 0.465037 8 6 0 -1.186908 1.172395 -0.737773 9 1 0 -1.173418 2.211890 -1.039213 10 1 0 -0.606553 -2.032536 -1.086300 11 1 0 -2.238495 1.293805 1.192998 12 6 0 0.605567 -1.092578 0.532200 13 6 0 0.465434 0.159456 1.374690 14 6 0 1.855291 -0.809569 -0.343722 15 6 0 1.186908 1.172395 0.737772 16 1 0 2.781617 -1.065076 0.189645 17 1 0 1.828103 -1.351425 -1.294100 18 6 0 1.704077 0.697859 -0.465038 19 1 0 1.173417 2.211891 1.039211 20 1 0 2.238497 1.293803 -1.192998 21 1 0 0.077558 0.177968 2.381972 22 1 0 0.606553 -2.032534 1.086302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3768548 1.5239471 1.4297046 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 535.0244894037 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.43D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "Cope_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001069 0.000000 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22483082. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.068758989 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0085 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 -0.000304132 -0.000682537 0.000272542 2 1 0.000063614 0.000085039 -0.000071250 3 1 -0.000002706 0.000117373 -0.000016957 4 6 -0.000220874 0.000275601 0.000422757 5 6 0.000054435 -0.000329323 0.000684610 6 1 0.000323253 0.000192637 -0.000035882 7 6 0.000274344 0.000249066 0.000467597 8 6 -0.001510824 0.000013334 -0.000652579 9 1 0.000131434 0.000060264 0.000053585 10 1 -0.000090622 -0.000000029 -0.000039948 11 1 -0.000384076 0.000018559 -0.000244126 12 6 0.000220921 0.000275510 -0.000422781 13 6 -0.000054636 -0.000329322 -0.000684534 14 6 0.000304078 -0.000682511 -0.000272551 15 6 0.001510969 0.000013356 0.000652373 16 1 -0.000063611 0.000085030 0.000071241 17 1 0.000002668 0.000117391 0.000016954 18 6 -0.000274330 0.000249158 -0.000467467 19 1 -0.000131436 0.000060270 -0.000053595 20 1 0.000384072 0.000018550 0.000244127 21 1 -0.000323176 0.000192610 0.000035920 22 1 0.000090636 -0.000000025 0.000039964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510969 RMS 0.000389058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001289360 RMS 0.000388550 Search for a saddle point. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02793 0.00825 0.01032 0.01083 0.01133 Eigenvalues --- 0.01489 0.01917 0.01929 0.02136 0.02426 Eigenvalues --- 0.02673 0.03166 0.04001 0.04196 0.04552 Eigenvalues --- 0.04648 0.04751 0.05425 0.05958 0.06417 Eigenvalues --- 0.06810 0.06836 0.07843 0.08239 0.09562 Eigenvalues --- 0.09573 0.10704 0.10761 0.11113 0.11231 Eigenvalues --- 0.11824 0.13236 0.15653 0.19824 0.20082 Eigenvalues --- 0.23188 0.23904 0.25156 0.25392 0.26663 Eigenvalues --- 0.27191 0.31274 0.32118 0.32360 0.32551 Eigenvalues --- 0.33969 0.34005 0.34291 0.34345 0.35917 Eigenvalues --- 0.35983 0.36234 0.36301 0.36653 0.36880 Eigenvalues --- 0.37385 0.40076 0.46269 0.46523 0.56770 Eigenvectors required to have negative eigenvalues: D39 D21 D56 D33 D9 1 -0.28078 0.28078 -0.22115 0.22115 -0.17786 D47 A23 A9 D8 D53 1 0.17786 0.17123 -0.17122 -0.16409 0.16409 RFO step: Lambda0=4.045201674D-14 Lambda=-1.12884758D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00825024 RMS(Int)= 0.00002830 Iteration 2 RMS(Cart)= 0.00003754 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07685 -0.00004 0.00000 0.00000 0.00000 2.07685 R2 2.06799 -0.00008 0.00000 -0.00042 -0.00042 2.06757 R3 2.93312 0.00053 0.00000 0.00001 0.00001 2.93313 R4 2.87209 0.00006 0.00000 0.00105 0.00105 2.87313 R5 2.86405 -0.00012 0.00000 -0.00208 -0.00208 2.86197 R6 2.06192 0.00002 0.00000 0.00021 0.00021 2.06213 R7 3.04697 0.00079 0.00000 -0.00080 -0.00080 3.04617 R8 2.04004 0.00015 0.00000 0.00023 0.00023 2.04027 R9 2.64037 0.00053 0.00000 0.00036 0.00036 2.64073 R10 2.63168 0.00005 0.00000 0.00053 0.00053 2.63221 R11 2.04465 0.00002 0.00000 0.00023 0.00023 2.04488 R12 2.04545 0.00004 0.00000 0.00014 0.00014 2.04558 R13 2.86405 -0.00012 0.00000 -0.00208 -0.00208 2.86197 R14 2.93312 0.00053 0.00000 0.00001 0.00001 2.93313 R15 2.06192 0.00002 0.00000 0.00021 0.00021 2.06213 R16 2.64037 0.00053 0.00000 0.00036 0.00036 2.64073 R17 2.04004 0.00015 0.00000 0.00023 0.00023 2.04027 R18 2.07685 -0.00004 0.00000 0.00000 0.00000 2.07685 R19 2.06799 -0.00008 0.00000 -0.00042 -0.00042 2.06757 R20 2.87209 0.00006 0.00000 0.00105 0.00105 2.87313 R21 2.63168 0.00005 0.00000 0.00053 0.00053 2.63221 R22 2.04545 0.00004 0.00000 0.00014 0.00014 2.04558 R23 2.04465 0.00002 0.00000 0.00023 0.00023 2.04488 A1 1.90424 0.00013 0.00000 0.00093 0.00093 1.90516 A2 1.94161 -0.00017 0.00000 -0.00202 -0.00202 1.93959 A3 1.93177 -0.00039 0.00000 -0.00141 -0.00141 1.93036 A4 1.96039 -0.00008 0.00000 0.00163 0.00163 1.96201 A5 2.00348 0.00005 0.00000 -0.00027 -0.00028 2.00320 A6 1.71710 0.00047 0.00000 0.00098 0.00098 1.71808 A7 1.81061 -0.00044 0.00000 0.00128 0.00128 1.81189 A8 2.02966 -0.00026 0.00000 -0.00148 -0.00147 2.02819 A9 1.80519 0.00095 0.00000 0.00293 0.00292 1.80812 A10 2.01467 0.00026 0.00000 -0.00088 -0.00088 2.01379 A11 1.87288 0.00056 0.00000 -0.00059 -0.00059 1.87229 A12 1.91337 -0.00090 0.00000 -0.00078 -0.00078 1.91259 A13 2.17252 0.00006 0.00000 0.00170 0.00169 2.17421 A14 1.87314 0.00025 0.00000 0.00099 0.00098 1.87412 A15 2.21234 -0.00038 0.00000 -0.00132 -0.00132 2.21101 A16 1.88176 -0.00036 0.00000 0.00015 0.00014 1.88189 A17 2.15418 0.00017 0.00000 -0.00158 -0.00160 2.15258 A18 2.18566 0.00007 0.00000 -0.00160 -0.00161 2.18405 A19 1.91605 0.00006 0.00000 0.00000 0.00001 1.91606 A20 2.16862 -0.00004 0.00000 -0.00008 -0.00009 2.16853 A21 2.18023 -0.00003 0.00000 -0.00050 -0.00050 2.17973 A22 1.87288 0.00056 0.00000 -0.00059 -0.00059 1.87229 A23 1.80519 0.00095 0.00000 0.00292 0.00292 1.80812 A24 1.91337 -0.00090 0.00000 -0.00078 -0.00078 1.91259 A25 1.81061 -0.00044 0.00000 0.00128 0.00128 1.81189 A26 2.01467 0.00026 0.00000 -0.00088 -0.00088 2.01379 A27 2.02966 -0.00026 0.00000 -0.00148 -0.00147 2.02819 A28 1.87314 0.00025 0.00000 0.00099 0.00098 1.87412 A29 2.17252 0.00006 0.00000 0.00170 0.00169 2.17421 A30 2.21234 -0.00038 0.00000 -0.00132 -0.00132 2.21101 A31 1.94161 -0.00017 0.00000 -0.00202 -0.00202 1.93959 A32 1.96039 -0.00008 0.00000 0.00163 0.00163 1.96201 A33 1.71710 0.00047 0.00000 0.00098 0.00098 1.71808 A34 1.90424 0.00013 0.00000 0.00093 0.00093 1.90516 A35 1.93177 -0.00039 0.00000 -0.00141 -0.00141 1.93036 A36 2.00348 0.00005 0.00000 -0.00028 -0.00028 2.00320 A37 1.91605 0.00006 0.00000 0.00000 0.00001 1.91606 A38 2.16862 -0.00004 0.00000 -0.00008 -0.00009 2.16853 A39 2.18023 -0.00003 0.00000 -0.00050 -0.00050 2.17973 A40 1.88176 -0.00036 0.00000 0.00015 0.00014 1.88189 A41 2.15418 0.00017 0.00000 -0.00158 -0.00160 2.15258 A42 2.18566 0.00007 0.00000 -0.00160 -0.00161 2.18405 D1 1.47582 -0.00025 0.00000 0.00311 0.00310 1.47893 D2 -0.75597 -0.00005 0.00000 0.00424 0.00424 -0.75173 D3 -2.85404 0.00055 0.00000 0.00397 0.00398 -2.85006 D4 -2.66703 -0.00027 0.00000 0.00400 0.00400 -2.66303 D5 1.38436 -0.00007 0.00000 0.00514 0.00514 1.38950 D6 -0.71370 0.00053 0.00000 0.00487 0.00487 -0.70883 D7 -0.55094 0.00002 0.00000 0.00492 0.00492 -0.54601 D8 -2.78273 0.00022 0.00000 0.00606 0.00606 -2.77667 D9 1.40239 0.00082 0.00000 0.00579 0.00579 1.40819 D10 -1.41864 0.00017 0.00000 -0.00177 -0.00177 -1.42041 D11 1.36926 -0.00013 0.00000 -0.01040 -0.01040 1.35886 D12 2.69970 0.00028 0.00000 -0.00165 -0.00166 2.69804 D13 -0.79558 -0.00002 0.00000 -0.01029 -0.01029 -0.80587 D14 0.61573 0.00007 0.00000 -0.00406 -0.00406 0.61167 D15 -2.87955 -0.00023 0.00000 -0.01269 -0.01269 -2.89224 D16 -2.58116 0.00019 0.00000 -0.01052 -0.01052 -2.59168 D17 0.33454 -0.00021 0.00000 -0.00469 -0.00469 0.32986 D18 -0.34011 -0.00032 0.00000 -0.01203 -0.01203 -0.35214 D19 2.57559 -0.00073 0.00000 -0.00620 -0.00619 2.56939 D20 1.79849 -0.00088 0.00000 -0.01408 -0.01408 1.78441 D21 -1.56899 -0.00129 0.00000 -0.00825 -0.00825 -1.57724 D22 -0.85714 -0.00053 0.00000 -0.00299 -0.00299 -0.86013 D23 -2.76444 -0.00064 0.00000 -0.00541 -0.00540 -2.76984 D24 1.34310 -0.00042 0.00000 -0.00498 -0.00498 1.33812 D25 1.05016 -0.00042 0.00000 -0.00057 -0.00058 1.04959 D26 -0.85714 -0.00053 0.00000 -0.00299 -0.00299 -0.86013 D27 -3.03278 -0.00031 0.00000 -0.00257 -0.00257 -3.03535 D28 -3.03278 -0.00031 0.00000 -0.00257 -0.00257 -3.03535 D29 1.34310 -0.00042 0.00000 -0.00498 -0.00498 1.33812 D30 -0.83254 -0.00019 0.00000 -0.00456 -0.00456 -0.83710 D31 0.05945 0.00016 0.00000 0.00245 0.00245 0.06190 D32 3.00502 0.00014 0.00000 -0.00066 -0.00066 3.00436 D33 2.96849 -0.00018 0.00000 0.00897 0.00896 2.97745 D34 -0.36913 -0.00020 0.00000 0.00586 0.00585 -0.36328 D35 -0.44759 -0.00007 0.00000 0.00117 0.00117 -0.44643 D36 2.89162 -0.00005 0.00000 0.00425 0.00424 2.89587 D37 3.05572 0.00022 0.00000 0.00998 0.00998 3.06570 D38 0.11175 0.00024 0.00000 0.01306 0.01306 0.12481 D39 -1.56899 -0.00129 0.00000 -0.00825 -0.00825 -1.57724 D40 1.79849 -0.00088 0.00000 -0.01408 -0.01408 1.78441 D41 0.33454 -0.00021 0.00000 -0.00469 -0.00469 0.32986 D42 -2.58116 0.00019 0.00000 -0.01052 -0.01052 -2.59168 D43 2.57559 -0.00073 0.00000 -0.00619 -0.00619 2.56939 D44 -0.34011 -0.00032 0.00000 -0.01203 -0.01203 -0.35214 D45 -2.85404 0.00055 0.00000 0.00397 0.00398 -2.85006 D46 -0.71370 0.00053 0.00000 0.00487 0.00487 -0.70883 D47 1.40239 0.00082 0.00000 0.00579 0.00579 1.40819 D48 1.47582 -0.00025 0.00000 0.00311 0.00310 1.47893 D49 -2.66703 -0.00027 0.00000 0.00400 0.00400 -2.66303 D50 -0.55094 0.00002 0.00000 0.00492 0.00492 -0.54601 D51 -0.75597 -0.00005 0.00000 0.00424 0.00424 -0.75173 D52 1.38436 -0.00007 0.00000 0.00514 0.00514 1.38950 D53 -2.78273 0.00022 0.00000 0.00606 0.00606 -2.77667 D54 0.05945 0.00016 0.00000 0.00245 0.00245 0.06190 D55 3.00502 0.00014 0.00000 -0.00066 -0.00066 3.00436 D56 2.96849 -0.00018 0.00000 0.00897 0.00896 2.97745 D57 -0.36913 -0.00020 0.00000 0.00586 0.00585 -0.36328 D58 0.61573 0.00007 0.00000 -0.00406 -0.00406 0.61167 D59 -2.87955 -0.00023 0.00000 -0.01269 -0.01269 -2.89224 D60 -1.41864 0.00017 0.00000 -0.00177 -0.00177 -1.42041 D61 1.36926 -0.00013 0.00000 -0.01040 -0.01040 1.35886 D62 2.69970 0.00028 0.00000 -0.00165 -0.00166 2.69805 D63 -0.79558 -0.00002 0.00000 -0.01029 -0.01029 -0.80587 D64 -0.44759 -0.00007 0.00000 0.00117 0.00117 -0.44643 D65 3.05572 0.00022 0.00000 0.00998 0.00998 3.06570 D66 2.89162 -0.00005 0.00000 0.00425 0.00424 2.89587 D67 0.11175 0.00024 0.00000 0.01306 0.01306 0.12481 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.043696 0.001800 NO RMS Displacement 0.008247 0.001200 NO Predicted change in Energy=-5.663488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.843494 -0.815030 0.413240 2 1 0 -2.786637 -1.076091 -0.086939 3 1 0 -1.779857 -1.353789 1.363381 4 6 0 -0.625776 -1.093836 -0.507946 5 6 0 -0.518300 0.157724 -1.353948 6 1 0 -0.158369 0.180295 -2.371600 7 6 0 -1.697400 0.694160 0.525534 8 6 0 -1.223211 1.168627 -0.695205 9 1 0 -1.222854 2.208016 -0.997574 10 1 0 -0.646413 -2.033201 -1.062887 11 1 0 -2.217742 1.288558 1.265051 12 6 0 0.625776 -1.093837 0.507945 13 6 0 0.518300 0.157723 1.353948 14 6 0 1.843494 -0.815030 -0.413240 15 6 0 1.223211 1.168627 0.695205 16 1 0 2.786637 -1.076091 0.086938 17 1 0 1.779857 -1.353789 -1.363382 18 6 0 1.697400 0.694160 -0.525535 19 1 0 1.222854 2.208016 0.997574 20 1 0 2.217741 1.288558 -1.265052 21 1 0 0.158370 0.180295 2.371600 22 1 0 0.646413 -2.033202 1.062887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099023 0.000000 3 H 1.094112 1.787219 0.000000 4 C 1.552145 2.201564 2.213898 0.000000 5 C 2.413574 2.876276 3.355603 1.514488 0.000000 6 H 3.403770 3.702158 4.351175 2.305447 1.079665 7 C 1.520397 2.166876 2.214246 2.326670 2.282651 8 C 2.355482 2.802330 3.303062 2.347496 1.397415 9 H 3.393286 3.749671 4.309387 3.390939 2.197066 10 H 2.257409 2.539507 2.762802 1.091234 2.213884 11 H 2.300158 2.782640 2.680188 3.369522 3.320549 12 C 2.486765 3.463924 2.566402 1.611961 2.518325 13 C 2.721994 3.810651 2.750688 2.518325 2.899524 14 C 3.778485 4.648951 4.071280 2.486765 2.721994 15 C 3.663206 4.661479 3.978374 3.159915 2.872945 16 H 4.648951 5.575986 4.749662 3.463924 3.810651 17 H 4.071280 4.749662 4.484061 2.566401 2.750688 18 C 3.961929 4.840738 4.455717 2.931619 2.425564 19 H 4.345428 5.295049 4.672959 4.072622 3.572810 20 H 4.871897 5.658915 5.465478 3.786107 2.961859 21 H 2.972088 4.036828 2.669577 3.245008 3.786568 22 H 2.847038 3.744863 2.537457 2.228988 3.463784 6 7 8 9 10 6 H 0.000000 7 C 3.320551 0.000000 8 C 2.218330 1.392903 0.000000 9 H 2.670717 2.199275 1.082477 0.000000 10 H 2.617343 3.326584 3.274079 4.280709 0.000000 11 H 4.323713 1.082104 2.201382 2.637172 4.349995 12 C 3.245008 2.931619 3.159916 4.072622 2.228988 13 C 3.786568 2.425564 2.872945 3.572810 3.463784 14 C 2.972087 3.961929 3.663206 4.345428 2.847037 15 C 3.505832 2.963760 2.813933 3.151042 4.103424 16 H 4.036828 4.840739 4.661479 5.295049 3.744862 17 H 2.669576 4.455717 3.978374 4.672958 2.537456 18 C 2.667563 3.553789 2.963760 3.323020 3.636029 19 H 4.167824 3.323021 3.151041 3.156280 5.072236 20 H 2.845803 4.346014 3.489879 3.571364 4.390710 21 H 4.753764 2.667564 3.505832 4.167825 4.164486 22 H 4.164486 3.636030 4.103424 5.072237 2.488034 11 12 13 14 15 11 H 0.000000 12 C 3.786107 0.000000 13 C 2.961860 1.514488 0.000000 14 C 4.871897 1.552145 2.413574 0.000000 15 C 3.489880 2.347496 1.397415 2.355482 0.000000 16 H 5.658916 2.201564 2.876276 1.099023 2.802329 17 H 5.465478 2.213898 3.355603 1.094112 3.303062 18 C 4.346015 2.326670 2.282651 1.520397 1.392903 19 H 3.571365 3.390939 2.197066 3.393286 1.082477 20 H 5.106362 3.369522 3.320549 2.300158 2.201382 21 H 2.845805 2.305447 1.079665 3.403770 2.218330 22 H 4.390711 1.091234 2.213884 2.257409 3.274079 16 17 18 19 20 16 H 0.000000 17 H 1.787219 0.000000 18 C 2.166876 2.214246 0.000000 19 H 3.749671 4.309387 2.199275 0.000000 20 H 2.782640 2.680188 1.082104 2.637172 0.000000 21 H 3.702158 4.351175 3.320551 2.670717 4.323713 22 H 2.539507 2.762802 3.326584 4.280709 4.349995 21 22 21 H 0.000000 22 H 2.617343 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.857189 -0.811798 0.346534 2 1 0 -2.781694 -1.072860 -0.187310 3 1 0 -1.827836 -1.350558 1.298351 4 6 0 -0.607064 -1.090605 -0.530168 5 6 0 -0.469168 0.160955 -1.371747 6 1 0 -0.072796 0.183527 -2.375767 7 6 0 -1.715238 0.697392 0.464021 8 6 0 -1.197362 1.171859 -0.738836 9 1 0 -1.186108 2.211248 -1.040996 10 1 0 -0.607688 -2.029969 -1.085493 11 1 0 -2.261892 1.291789 1.184305 12 6 0 0.607064 -1.090605 0.530168 13 6 0 0.469169 0.160955 1.371747 14 6 0 1.857189 -0.811798 -0.346534 15 6 0 1.197362 1.171859 0.738837 16 1 0 2.781694 -1.072859 0.187309 17 1 0 1.827835 -1.350557 -1.298352 18 6 0 1.715237 0.697392 -0.464020 19 1 0 1.186108 2.211247 1.040997 20 1 0 2.261892 1.291790 -1.184304 21 1 0 0.072797 0.183526 2.375767 22 1 0 0.607688 -2.029970 1.085492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3803929 1.5156183 1.4215501 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 534.4795238811 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.48D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "Cope_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000230 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22483082. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.068808907 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0085 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 -0.000039850 0.000026351 0.000001256 2 1 -0.000000883 0.000024023 0.000004200 3 1 0.000026501 -0.000006279 0.000003564 4 6 0.000021708 -0.000022473 -0.000092042 5 6 -0.000094424 0.000003844 -0.000186402 6 1 0.000006412 -0.000020604 0.000009126 7 6 0.000147824 -0.000015747 -0.000025688 8 6 -0.000005670 0.000009917 -0.000018247 9 1 -0.000018506 -0.000005270 -0.000005900 10 1 -0.000030044 0.000000915 0.000011189 11 1 0.000036991 0.000005320 0.000032640 12 6 -0.000021734 -0.000022458 0.000092034 13 6 0.000094502 0.000003842 0.000186392 14 6 0.000039893 0.000026348 -0.000001277 15 6 0.000005644 0.000009920 0.000018272 16 1 0.000000874 0.000024019 -0.000004199 17 1 -0.000026497 -0.000006282 -0.000003550 18 6 -0.000147822 -0.000015731 0.000025611 19 1 0.000018501 -0.000005270 0.000005913 20 1 -0.000037008 0.000005296 -0.000032603 21 1 -0.000006447 -0.000020592 -0.000009104 22 1 0.000030035 0.000000910 -0.000011185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186402 RMS 0.000050581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159268 RMS 0.000057841 Search for a saddle point. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02793 0.00778 0.00939 0.01032 0.01133 Eigenvalues --- 0.01422 0.01906 0.01929 0.02231 0.02453 Eigenvalues --- 0.02673 0.03166 0.03979 0.04196 0.04580 Eigenvalues --- 0.04648 0.04751 0.05435 0.06071 0.06418 Eigenvalues --- 0.06810 0.06838 0.07847 0.08238 0.09565 Eigenvalues --- 0.09586 0.10734 0.10763 0.11177 0.11228 Eigenvalues --- 0.11964 0.13236 0.15653 0.19825 0.20145 Eigenvalues --- 0.23248 0.23905 0.25178 0.25392 0.26662 Eigenvalues --- 0.27312 0.31342 0.32119 0.32361 0.32552 Eigenvalues --- 0.33969 0.34007 0.34292 0.34350 0.35917 Eigenvalues --- 0.35983 0.36235 0.36302 0.36654 0.36880 Eigenvalues --- 0.37384 0.40160 0.46270 0.46564 0.58201 Eigenvectors required to have negative eigenvalues: D39 D21 D56 D33 D9 1 -0.28079 0.28079 -0.22096 0.22096 -0.17812 D47 A23 A9 D8 D53 1 0.17812 0.17143 -0.17143 -0.16430 0.16430 RFO step: Lambda0=1.814347284D-14 Lambda=-2.96794911D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162701 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07685 0.00000 0.00000 -0.00003 -0.00003 2.07682 R2 2.06757 0.00000 0.00000 -0.00001 -0.00001 2.06756 R3 2.93313 -0.00006 0.00000 0.00005 0.00005 2.93317 R4 2.87313 0.00003 0.00000 0.00005 0.00005 2.87318 R5 2.86197 0.00006 0.00000 0.00022 0.00022 2.86218 R6 2.06213 0.00000 0.00000 -0.00002 -0.00002 2.06212 R7 3.04617 0.00016 0.00000 0.00065 0.00065 3.04681 R8 2.04027 0.00000 0.00000 0.00001 0.00001 2.04028 R9 2.64073 -0.00007 0.00000 0.00002 0.00002 2.64075 R10 2.63221 0.00001 0.00000 0.00002 0.00002 2.63222 R11 2.04488 0.00000 0.00000 0.00002 0.00002 2.04490 R12 2.04558 0.00000 0.00000 -0.00001 -0.00001 2.04557 R13 2.86197 0.00006 0.00000 0.00022 0.00022 2.86218 R14 2.93313 -0.00006 0.00000 0.00005 0.00005 2.93317 R15 2.06213 0.00000 0.00000 -0.00002 -0.00002 2.06212 R16 2.64073 -0.00007 0.00000 0.00002 0.00002 2.64075 R17 2.04027 0.00000 0.00000 0.00001 0.00001 2.04028 R18 2.07685 0.00000 0.00000 -0.00003 -0.00003 2.07682 R19 2.06757 0.00000 0.00000 -0.00001 -0.00001 2.06756 R20 2.87313 0.00003 0.00000 0.00005 0.00005 2.87318 R21 2.63221 0.00001 0.00000 0.00002 0.00002 2.63222 R22 2.04558 0.00000 0.00000 -0.00001 -0.00001 2.04557 R23 2.04488 0.00000 0.00000 0.00002 0.00002 2.04490 A1 1.90516 0.00000 0.00000 0.00016 0.00016 1.90532 A2 1.93959 0.00006 0.00000 0.00027 0.00027 1.93986 A3 1.93036 0.00000 0.00000 0.00004 0.00004 1.93039 A4 1.96201 -0.00003 0.00000 -0.00030 -0.00030 1.96172 A5 2.00320 0.00004 0.00000 0.00005 0.00005 2.00325 A6 1.71808 -0.00007 0.00000 -0.00024 -0.00024 1.71784 A7 1.81189 0.00003 0.00000 -0.00013 -0.00013 1.81176 A8 2.02819 0.00007 0.00000 0.00000 0.00000 2.02818 A9 1.80812 -0.00016 0.00000 -0.00032 -0.00032 1.80780 A10 2.01379 -0.00010 0.00000 -0.00008 -0.00008 2.01371 A11 1.87229 0.00012 0.00000 0.00027 0.00027 1.87256 A12 1.91259 0.00004 0.00000 0.00024 0.00024 1.91283 A13 2.17421 -0.00003 0.00000 -0.00023 -0.00023 2.17398 A14 1.87412 -0.00001 0.00000 0.00000 0.00000 1.87412 A15 2.21101 0.00005 0.00000 0.00046 0.00045 2.21147 A16 1.88189 0.00004 0.00000 -0.00009 -0.00009 1.88181 A17 2.15258 -0.00002 0.00000 -0.00007 -0.00007 2.15251 A18 2.18405 -0.00003 0.00000 -0.00012 -0.00012 2.18393 A19 1.91606 -0.00004 0.00000 -0.00020 -0.00020 1.91586 A20 2.16853 0.00001 0.00000 -0.00002 -0.00002 2.16851 A21 2.17973 0.00002 0.00000 0.00012 0.00012 2.17985 A22 1.87229 0.00012 0.00000 0.00027 0.00027 1.87256 A23 1.80812 -0.00016 0.00000 -0.00032 -0.00032 1.80780 A24 1.91259 0.00004 0.00000 0.00024 0.00024 1.91283 A25 1.81189 0.00003 0.00000 -0.00013 -0.00013 1.81176 A26 2.01379 -0.00010 0.00000 -0.00008 -0.00008 2.01371 A27 2.02819 0.00007 0.00000 0.00000 0.00000 2.02818 A28 1.87412 -0.00001 0.00000 0.00000 0.00000 1.87412 A29 2.17421 -0.00003 0.00000 -0.00023 -0.00023 2.17398 A30 2.21101 0.00005 0.00000 0.00046 0.00045 2.21147 A31 1.93959 0.00006 0.00000 0.00027 0.00027 1.93986 A32 1.96201 -0.00003 0.00000 -0.00030 -0.00030 1.96172 A33 1.71808 -0.00007 0.00000 -0.00024 -0.00024 1.71784 A34 1.90516 0.00000 0.00000 0.00016 0.00016 1.90532 A35 1.93036 0.00000 0.00000 0.00004 0.00004 1.93039 A36 2.00320 0.00004 0.00000 0.00005 0.00005 2.00325 A37 1.91606 -0.00004 0.00000 -0.00020 -0.00020 1.91586 A38 2.16853 0.00001 0.00000 -0.00002 -0.00002 2.16851 A39 2.17973 0.00002 0.00000 0.00012 0.00012 2.17985 A40 1.88189 0.00004 0.00000 -0.00009 -0.00009 1.88181 A41 2.15258 -0.00002 0.00000 -0.00007 -0.00007 2.15251 A42 2.18405 -0.00003 0.00000 -0.00012 -0.00012 2.18393 D1 1.47893 -0.00006 0.00000 -0.00055 -0.00055 1.47837 D2 -0.75173 0.00001 0.00000 -0.00035 -0.00035 -0.75208 D3 -2.85006 0.00002 0.00000 -0.00043 -0.00043 -2.85049 D4 -2.66303 -0.00003 0.00000 -0.00037 -0.00037 -2.66340 D5 1.38950 0.00003 0.00000 -0.00016 -0.00016 1.38934 D6 -0.70883 0.00005 0.00000 -0.00024 -0.00024 -0.70907 D7 -0.54601 -0.00004 0.00000 -0.00057 -0.00057 -0.54658 D8 -2.77667 0.00002 0.00000 -0.00036 -0.00036 -2.77703 D9 1.40819 0.00004 0.00000 -0.00044 -0.00044 1.40775 D10 -1.42041 0.00004 0.00000 0.00079 0.00079 -1.41962 D11 1.35886 0.00001 0.00000 0.00001 0.00001 1.35887 D12 2.69804 0.00001 0.00000 0.00052 0.00052 2.69856 D13 -0.80587 -0.00002 0.00000 -0.00026 -0.00026 -0.80613 D14 0.61167 0.00007 0.00000 0.00099 0.00099 0.61266 D15 -2.89224 0.00004 0.00000 0.00021 0.00021 -2.89203 D16 -2.59168 -0.00003 0.00000 -0.00098 -0.00098 -2.59266 D17 0.32986 0.00002 0.00000 0.00008 0.00008 0.32994 D18 -0.35214 0.00002 0.00000 -0.00114 -0.00114 -0.35328 D19 2.56939 0.00007 0.00000 -0.00008 -0.00008 2.56932 D20 1.78441 0.00009 0.00000 -0.00068 -0.00068 1.78373 D21 -1.57724 0.00015 0.00000 0.00039 0.00039 -1.57685 D22 -0.86013 0.00011 0.00000 0.00184 0.00184 -0.85829 D23 -2.76984 0.00010 0.00000 0.00202 0.00202 -2.76782 D24 1.33812 0.00009 0.00000 0.00208 0.00208 1.34020 D25 1.04959 0.00012 0.00000 0.00167 0.00167 1.05125 D26 -0.86013 0.00011 0.00000 0.00184 0.00184 -0.85829 D27 -3.03535 0.00010 0.00000 0.00190 0.00190 -3.03344 D28 -3.03535 0.00010 0.00000 0.00190 0.00190 -3.03344 D29 1.33812 0.00009 0.00000 0.00208 0.00208 1.34020 D30 -0.83710 0.00007 0.00000 0.00214 0.00214 -0.83495 D31 0.06190 0.00003 0.00000 0.00055 0.00055 0.06245 D32 3.00436 -0.00002 0.00000 0.00004 0.00004 3.00439 D33 2.97745 0.00007 0.00000 0.00153 0.00153 2.97898 D34 -0.36328 0.00003 0.00000 0.00102 0.00102 -0.36226 D35 -0.44643 -0.00007 0.00000 -0.00100 -0.00100 -0.44743 D36 2.89587 -0.00002 0.00000 -0.00046 -0.00046 2.89540 D37 3.06570 -0.00004 0.00000 -0.00021 -0.00021 3.06549 D38 0.12481 0.00001 0.00000 0.00032 0.00032 0.12513 D39 -1.57724 0.00015 0.00000 0.00039 0.00039 -1.57685 D40 1.78441 0.00009 0.00000 -0.00068 -0.00068 1.78373 D41 0.32986 0.00002 0.00000 0.00008 0.00008 0.32994 D42 -2.59168 -0.00003 0.00000 -0.00099 -0.00098 -2.59266 D43 2.56939 0.00007 0.00000 -0.00008 -0.00008 2.56932 D44 -0.35214 0.00002 0.00000 -0.00114 -0.00114 -0.35328 D45 -2.85006 0.00002 0.00000 -0.00042 -0.00042 -2.85048 D46 -0.70883 0.00005 0.00000 -0.00024 -0.00024 -0.70907 D47 1.40819 0.00004 0.00000 -0.00044 -0.00044 1.40775 D48 1.47893 -0.00006 0.00000 -0.00055 -0.00055 1.47837 D49 -2.66303 -0.00003 0.00000 -0.00037 -0.00037 -2.66340 D50 -0.54601 -0.00004 0.00000 -0.00057 -0.00057 -0.54658 D51 -0.75173 0.00001 0.00000 -0.00035 -0.00035 -0.75208 D52 1.38950 0.00003 0.00000 -0.00016 -0.00016 1.38934 D53 -2.77667 0.00002 0.00000 -0.00036 -0.00036 -2.77703 D54 0.06190 0.00003 0.00000 0.00055 0.00055 0.06245 D55 3.00436 -0.00002 0.00000 0.00004 0.00004 3.00439 D56 2.97745 0.00007 0.00000 0.00153 0.00153 2.97898 D57 -0.36328 0.00003 0.00000 0.00102 0.00102 -0.36226 D58 0.61167 0.00007 0.00000 0.00099 0.00099 0.61266 D59 -2.89224 0.00004 0.00000 0.00021 0.00021 -2.89203 D60 -1.42041 0.00004 0.00000 0.00079 0.00079 -1.41962 D61 1.35886 0.00001 0.00000 0.00001 0.00001 1.35887 D62 2.69805 0.00001 0.00000 0.00052 0.00052 2.69856 D63 -0.80587 -0.00002 0.00000 -0.00026 -0.00026 -0.80613 D64 -0.44643 -0.00007 0.00000 -0.00100 -0.00100 -0.44743 D65 3.06570 -0.00004 0.00000 -0.00021 -0.00021 3.06549 D66 2.89587 -0.00002 0.00000 -0.00046 -0.00046 2.89540 D67 0.12481 0.00001 0.00000 0.00032 0.00032 0.12513 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005942 0.001800 NO RMS Displacement 0.001627 0.001200 NO Predicted change in Energy=-1.483962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.843134 -0.814155 0.413472 2 1 0 -2.786816 -1.074455 -0.086053 3 1 0 -1.779321 -1.352561 1.363796 4 6 0 -0.625952 -1.094484 -0.508001 5 6 0 -0.518220 0.156462 -1.355081 6 1 0 -0.157905 0.177945 -2.372624 7 6 0 -1.695289 0.694954 0.524906 8 6 0 -1.222214 1.168268 -0.696723 9 1 0 -1.221451 2.207410 -0.999917 10 1 0 -0.647486 -2.034207 -1.062284 11 1 0 -2.214597 1.290256 1.264439 12 6 0 0.625952 -1.094484 0.508001 13 6 0 0.518220 0.156462 1.355081 14 6 0 1.843134 -0.814155 -0.413472 15 6 0 1.222214 1.168268 0.696723 16 1 0 2.786816 -1.074456 0.086053 17 1 0 1.779321 -1.352561 -1.363796 18 6 0 1.695290 0.694954 -0.524906 19 1 0 1.221451 2.207410 0.999917 20 1 0 2.214598 1.290256 -1.264439 21 1 0 0.157905 0.177944 2.372624 22 1 0 0.647485 -2.034207 1.062283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099008 0.000000 3 H 1.094106 1.787303 0.000000 4 C 1.552169 2.201767 2.213704 0.000000 5 C 2.413561 2.876130 3.355565 1.514601 0.000000 6 H 3.403908 3.702444 4.351123 2.305420 1.079668 7 C 1.520423 2.166913 2.214298 2.326471 2.282503 8 C 2.355436 2.801912 3.303133 2.347593 1.397424 9 H 3.393231 3.749154 4.309496 3.391034 2.197058 10 H 2.257422 2.539859 2.762527 1.091225 2.213927 11 H 2.300147 2.782647 2.680265 3.369321 3.320402 12 C 2.486746 3.464143 2.565994 1.612304 2.518942 13 C 2.721161 3.809893 2.748803 2.518942 2.901583 14 C 3.777884 4.648806 4.070717 2.486746 2.721161 15 C 3.661501 4.659922 3.976025 3.160242 2.874502 16 H 4.648806 5.576289 4.749692 3.464143 3.809894 17 H 4.070717 4.749693 4.483713 2.565994 2.748803 18 C 3.959597 4.838665 4.453362 2.930962 2.424621 19 H 4.343438 5.293032 4.670164 4.072987 3.574753 20 H 4.869201 5.656377 5.462919 3.785222 2.960067 21 H 2.970975 4.035465 2.667025 3.245228 3.788587 22 H 2.848274 3.746229 2.538688 2.229465 3.464325 6 7 8 9 10 6 H 0.000000 7 C 3.320622 0.000000 8 C 2.218590 1.392912 0.000000 9 H 2.670990 2.199349 1.082471 0.000000 10 H 2.617307 3.326467 3.274110 4.280729 0.000000 11 H 4.323824 1.082116 2.201332 2.637200 4.349889 12 C 3.245228 2.930962 3.160241 4.072987 2.229465 13 C 3.788587 2.424621 2.874501 3.574753 3.464325 14 C 2.970975 3.959596 3.661501 4.343439 2.848274 15 C 3.508042 2.960637 2.813702 3.151175 4.104355 16 H 4.035465 4.838665 4.659922 5.293032 3.746229 17 H 2.667025 4.453362 3.976025 4.670164 2.538689 18 C 2.667525 3.549385 2.960638 3.319719 3.636714 19 H 4.170778 3.319719 3.151175 3.157073 5.073156 20 H 2.845010 4.340894 3.485521 3.566171 4.391405 21 H 4.755746 2.667525 3.508042 4.170778 4.164235 22 H 4.164235 3.636714 4.104355 5.073156 2.488119 11 12 13 14 15 11 H 0.000000 12 C 3.785222 0.000000 13 C 2.960066 1.514601 0.000000 14 C 4.869201 1.552169 2.413561 0.000000 15 C 3.485521 2.347593 1.397424 2.355436 0.000000 16 H 5.656376 2.201767 2.876130 1.099008 2.801912 17 H 5.462919 2.213704 3.355565 1.094106 3.303133 18 C 4.340894 2.326471 2.282503 1.520423 1.392912 19 H 3.566171 3.391034 2.197058 3.393231 1.082471 20 H 5.100294 3.369321 3.320402 2.300147 2.201332 21 H 2.845009 2.305420 1.079668 3.403908 2.218590 22 H 4.391405 1.091225 2.213927 2.257422 3.274110 16 17 18 19 20 16 H 0.000000 17 H 1.787303 0.000000 18 C 2.166913 2.214298 0.000000 19 H 3.749155 4.309496 2.199349 0.000000 20 H 2.782647 2.680265 1.082116 2.637200 0.000000 21 H 3.702444 4.351123 3.320622 2.670990 4.323824 22 H 2.539859 2.762527 3.326467 4.280729 4.349889 21 22 21 H 0.000000 22 H 2.617307 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.856644 -0.810840 0.347815 2 1 0 -2.782008 -1.071140 -0.184879 3 1 0 -1.826590 -1.349246 1.299804 4 6 0 -0.607533 -1.091169 -0.529891 5 6 0 -0.469813 0.159777 -1.372615 6 1 0 -0.073621 0.181259 -2.376733 7 6 0 -1.712846 0.698269 0.464424 8 6 0 -1.196724 1.171583 -0.739650 9 1 0 -1.185204 2.210725 -1.042627 10 1 0 -0.609387 -2.030892 -1.084588 11 1 0 -2.258067 1.293571 1.185066 12 6 0 0.607533 -1.091169 0.529891 13 6 0 0.469813 0.159777 1.372615 14 6 0 1.856644 -0.810840 -0.347815 15 6 0 1.196724 1.171584 0.739650 16 1 0 2.782008 -1.071141 0.184879 17 1 0 1.826590 -1.349246 -1.299804 18 6 0 1.712847 0.698269 -0.464425 19 1 0 1.185204 2.210726 1.042626 20 1 0 2.258068 1.293571 -1.185066 21 1 0 0.073621 0.181260 2.376733 22 1 0 0.609386 -2.030892 1.084589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3790107 1.5163610 1.4227528 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 534.5148556652 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.47D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "Cope_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000213 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=22483082. 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(RB3LYP) = -386.068810470 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0085 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 -0.000028338 0.000008247 -0.000007053 2 1 0.000003081 0.000005876 0.000002358 3 1 -0.000000322 -0.000006367 0.000007256 4 6 0.000019907 -0.000008000 0.000003300 5 6 0.000026802 0.000031453 0.000042944 6 1 -0.000013343 0.000005022 0.000003750 7 6 -0.000025285 -0.000016498 0.000021916 8 6 -0.000015031 -0.000007887 0.000018209 9 1 -0.000013733 -0.000003966 -0.000002671 10 1 -0.000001727 -0.000007287 0.000017371 11 1 0.000026134 -0.000000588 0.000021485 12 6 -0.000019900 -0.000008030 -0.000003303 13 6 -0.000026840 0.000031441 -0.000042936 14 6 0.000028325 0.000008253 0.000007042 15 6 0.000015062 -0.000007875 -0.000018261 16 1 -0.000003082 0.000005875 -0.000002358 17 1 0.000000322 -0.000006366 -0.000007252 18 6 0.000025301 -0.000016480 -0.000021880 19 1 0.000013731 -0.000003965 0.000002672 20 1 -0.000026143 -0.000000591 -0.000021484 21 1 0.000013351 0.000005019 -0.000003738 22 1 0.000001728 -0.000007287 -0.000017367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042944 RMS 0.000016542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050135 RMS 0.000016743 Search for a saddle point. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02793 0.00506 0.01032 0.01065 0.01133 Eigenvalues --- 0.01344 0.01824 0.01929 0.02030 0.02471 Eigenvalues --- 0.02673 0.03166 0.03863 0.04196 0.04526 Eigenvalues --- 0.04648 0.04751 0.05550 0.06169 0.06418 Eigenvalues --- 0.06810 0.06857 0.07843 0.08237 0.09565 Eigenvalues --- 0.09575 0.10737 0.10764 0.11198 0.11228 Eigenvalues --- 0.12101 0.13236 0.15653 0.19824 0.20561 Eigenvalues --- 0.23494 0.23904 0.25151 0.25391 0.26662 Eigenvalues --- 0.27660 0.31625 0.32119 0.32363 0.32552 Eigenvalues --- 0.33969 0.34011 0.34292 0.34358 0.35917 Eigenvalues --- 0.35990 0.36235 0.36308 0.36653 0.36879 Eigenvalues --- 0.37384 0.40357 0.46270 0.46614 0.59116 Eigenvectors required to have negative eigenvalues: D39 D21 D33 D56 D9 1 -0.28078 0.28077 0.22104 -0.22102 -0.17811 D47 A23 A9 D8 D53 1 0.17810 0.17141 -0.17140 -0.16427 0.16427 RFO step: Lambda0=7.360431709D-15 Lambda=-3.42364610D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051294 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 R2 2.06756 0.00000 0.00000 0.00001 0.00001 2.06757 R3 2.93317 0.00002 0.00000 0.00007 0.00007 2.93324 R4 2.87318 -0.00002 0.00000 -0.00007 -0.00007 2.87311 R5 2.86218 0.00000 0.00000 0.00010 0.00010 2.86228 R6 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R7 3.04681 -0.00004 0.00000 -0.00033 -0.00033 3.04649 R8 2.04028 0.00000 0.00000 0.00000 0.00000 2.04027 R9 2.64075 0.00002 0.00000 0.00002 0.00002 2.64076 R10 2.63222 0.00000 0.00000 0.00004 0.00004 2.63226 R11 2.04490 0.00000 0.00000 -0.00001 -0.00001 2.04489 R12 2.04557 0.00000 0.00000 0.00000 0.00000 2.04558 R13 2.86218 0.00000 0.00000 0.00010 0.00010 2.86228 R14 2.93317 0.00002 0.00000 0.00007 0.00007 2.93324 R15 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R16 2.64075 0.00002 0.00000 0.00002 0.00002 2.64076 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04027 R18 2.07682 0.00000 0.00000 0.00000 0.00000 2.07682 R19 2.06756 0.00000 0.00000 0.00001 0.00001 2.06757 R20 2.87318 -0.00002 0.00000 -0.00007 -0.00007 2.87311 R21 2.63222 0.00000 0.00000 0.00004 0.00004 2.63226 R22 2.04557 0.00000 0.00000 0.00000 0.00000 2.04558 R23 2.04490 0.00000 0.00000 -0.00001 -0.00001 2.04489 A1 1.90532 0.00000 0.00000 0.00001 0.00001 1.90533 A2 1.93986 -0.00001 0.00000 -0.00017 -0.00017 1.93968 A3 1.93039 0.00001 0.00000 -0.00012 -0.00012 1.93028 A4 1.96172 0.00000 0.00000 0.00010 0.00010 1.96182 A5 2.00325 -0.00002 0.00000 0.00018 0.00018 2.00344 A6 1.71784 0.00002 0.00000 -0.00002 -0.00002 1.71783 A7 1.81176 -0.00001 0.00000 -0.00011 -0.00011 1.81165 A8 2.02818 -0.00002 0.00000 -0.00022 -0.00022 2.02796 A9 1.80780 0.00004 0.00000 0.00013 0.00013 1.80793 A10 2.01371 0.00004 0.00000 0.00026 0.00026 2.01397 A11 1.87256 -0.00004 0.00000 -0.00004 -0.00004 1.87252 A12 1.91283 0.00000 0.00000 -0.00002 -0.00002 1.91281 A13 2.17398 0.00001 0.00000 0.00006 0.00006 2.17403 A14 1.87412 -0.00001 0.00000 -0.00004 -0.00004 1.87408 A15 2.21147 0.00000 0.00000 -0.00005 -0.00005 2.21142 A16 1.88181 -0.00001 0.00000 -0.00011 -0.00011 1.88170 A17 2.15251 0.00000 0.00000 0.00015 0.00015 2.15266 A18 2.18393 0.00001 0.00000 0.00012 0.00012 2.18405 A19 1.91586 0.00001 0.00000 0.00000 0.00000 1.91586 A20 2.16851 -0.00001 0.00000 -0.00002 -0.00002 2.16849 A21 2.17985 0.00000 0.00000 0.00004 0.00004 2.17989 A22 1.87256 -0.00004 0.00000 -0.00004 -0.00004 1.87252 A23 1.80780 0.00004 0.00000 0.00013 0.00013 1.80793 A24 1.91283 0.00000 0.00000 -0.00002 -0.00002 1.91281 A25 1.81176 -0.00001 0.00000 -0.00011 -0.00011 1.81165 A26 2.01371 0.00004 0.00000 0.00026 0.00026 2.01397 A27 2.02818 -0.00002 0.00000 -0.00022 -0.00022 2.02796 A28 1.87412 -0.00001 0.00000 -0.00004 -0.00004 1.87408 A29 2.17398 0.00001 0.00000 0.00006 0.00006 2.17403 A30 2.21147 0.00000 0.00000 -0.00005 -0.00005 2.21142 A31 1.93986 -0.00001 0.00000 -0.00017 -0.00017 1.93968 A32 1.96172 0.00000 0.00000 0.00010 0.00010 1.96182 A33 1.71784 0.00002 0.00000 -0.00002 -0.00002 1.71783 A34 1.90532 0.00000 0.00000 0.00001 0.00001 1.90533 A35 1.93039 0.00001 0.00000 -0.00012 -0.00012 1.93028 A36 2.00325 -0.00002 0.00000 0.00018 0.00018 2.00344 A37 1.91586 0.00001 0.00000 0.00000 0.00000 1.91586 A38 2.16851 -0.00001 0.00000 -0.00002 -0.00002 2.16849 A39 2.17985 0.00000 0.00000 0.00004 0.00004 2.17989 A40 1.88181 -0.00001 0.00000 -0.00011 -0.00011 1.88170 A41 2.15251 0.00000 0.00000 0.00015 0.00015 2.15266 A42 2.18393 0.00001 0.00000 0.00012 0.00012 2.18405 D1 1.47837 0.00001 0.00000 -0.00050 -0.00050 1.47787 D2 -0.75208 -0.00001 0.00000 -0.00059 -0.00059 -0.75267 D3 -2.85049 -0.00002 0.00000 -0.00053 -0.00053 -2.85102 D4 -2.66340 0.00001 0.00000 -0.00054 -0.00054 -2.66394 D5 1.38934 -0.00001 0.00000 -0.00064 -0.00064 1.38870 D6 -0.70907 -0.00003 0.00000 -0.00058 -0.00058 -0.70965 D7 -0.54658 0.00000 0.00000 -0.00030 -0.00030 -0.54688 D8 -2.77703 -0.00002 0.00000 -0.00039 -0.00039 -2.77742 D9 1.40775 -0.00004 0.00000 -0.00033 -0.00033 1.40741 D10 -1.41962 0.00000 0.00000 0.00063 0.00063 -1.41899 D11 1.35887 0.00001 0.00000 0.00107 0.00107 1.35995 D12 2.69856 0.00000 0.00000 0.00057 0.00057 2.69913 D13 -0.80613 0.00001 0.00000 0.00102 0.00102 -0.80512 D14 0.61266 0.00000 0.00000 0.00038 0.00038 0.61304 D15 -2.89203 0.00001 0.00000 0.00083 0.00083 -2.89121 D16 -2.59266 0.00001 0.00000 0.00027 0.00027 -2.59240 D17 0.32994 -0.00001 0.00000 0.00011 0.00011 0.33005 D18 -0.35328 -0.00001 0.00000 0.00007 0.00007 -0.35322 D19 2.56932 -0.00002 0.00000 -0.00009 -0.00009 2.56923 D20 1.78373 -0.00001 0.00000 0.00018 0.00018 1.78392 D21 -1.57685 -0.00003 0.00000 0.00002 0.00002 -1.57683 D22 -0.85829 -0.00004 0.00000 -0.00044 -0.00044 -0.85873 D23 -2.76782 -0.00003 0.00000 -0.00036 -0.00036 -2.76819 D24 1.34020 -0.00002 0.00000 -0.00016 -0.00016 1.34004 D25 1.05125 -0.00005 0.00000 -0.00052 -0.00052 1.05073 D26 -0.85829 -0.00004 0.00000 -0.00044 -0.00044 -0.85873 D27 -3.03344 -0.00003 0.00000 -0.00024 -0.00024 -3.03368 D28 -3.03344 -0.00003 0.00000 -0.00024 -0.00024 -3.03368 D29 1.34020 -0.00002 0.00000 -0.00016 -0.00016 1.34004 D30 -0.83495 -0.00001 0.00000 0.00004 0.00004 -0.83491 D31 0.06245 0.00000 0.00000 0.00012 0.00012 0.06257 D32 3.00439 0.00001 0.00000 0.00022 0.00022 3.00461 D33 2.97898 -0.00001 0.00000 -0.00003 -0.00003 2.97895 D34 -0.36226 0.00000 0.00000 0.00007 0.00007 -0.36218 D35 -0.44743 0.00000 0.00000 -0.00032 -0.00032 -0.44775 D36 2.89540 -0.00001 0.00000 -0.00042 -0.00042 2.89498 D37 3.06549 -0.00001 0.00000 -0.00078 -0.00078 3.06470 D38 0.12513 -0.00001 0.00000 -0.00088 -0.00088 0.12425 D39 -1.57685 -0.00003 0.00000 0.00002 0.00002 -1.57683 D40 1.78373 -0.00001 0.00000 0.00018 0.00018 1.78392 D41 0.32994 -0.00001 0.00000 0.00011 0.00011 0.33005 D42 -2.59266 0.00001 0.00000 0.00027 0.00027 -2.59240 D43 2.56932 -0.00002 0.00000 -0.00009 -0.00009 2.56923 D44 -0.35328 -0.00001 0.00000 0.00007 0.00007 -0.35322 D45 -2.85048 -0.00002 0.00000 -0.00053 -0.00053 -2.85102 D46 -0.70907 -0.00003 0.00000 -0.00058 -0.00058 -0.70965 D47 1.40775 -0.00004 0.00000 -0.00033 -0.00033 1.40741 D48 1.47837 0.00001 0.00000 -0.00050 -0.00050 1.47787 D49 -2.66340 0.00001 0.00000 -0.00054 -0.00054 -2.66394 D50 -0.54658 0.00000 0.00000 -0.00030 -0.00030 -0.54688 D51 -0.75208 -0.00001 0.00000 -0.00059 -0.00059 -0.75267 D52 1.38934 -0.00001 0.00000 -0.00064 -0.00064 1.38870 D53 -2.77703 -0.00002 0.00000 -0.00039 -0.00039 -2.77742 D54 0.06245 0.00000 0.00000 0.00012 0.00012 0.06257 D55 3.00439 0.00001 0.00000 0.00022 0.00022 3.00461 D56 2.97898 -0.00001 0.00000 -0.00003 -0.00003 2.97895 D57 -0.36226 0.00000 0.00000 0.00007 0.00007 -0.36218 D58 0.61266 0.00000 0.00000 0.00038 0.00038 0.61304 D59 -2.89203 0.00001 0.00000 0.00083 0.00083 -2.89121 D60 -1.41962 0.00000 0.00000 0.00063 0.00063 -1.41899 D61 1.35887 0.00001 0.00000 0.00107 0.00107 1.35995 D62 2.69856 0.00000 0.00000 0.00057 0.00057 2.69913 D63 -0.80613 0.00001 0.00000 0.00102 0.00102 -0.80512 D64 -0.44743 0.00000 0.00000 -0.00032 -0.00032 -0.44775 D65 3.06549 -0.00001 0.00000 -0.00078 -0.00078 3.06470 D66 2.89540 -0.00001 0.00000 -0.00042 -0.00042 2.89498 D67 0.12513 -0.00001 0.00000 -0.00088 -0.00088 0.12425 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001619 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-1.711821D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.099 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5522 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5204 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R6 R(4,10) 1.0912 -DE/DX = 0.0 ! ! R7 R(4,12) 1.6123 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0797 -DE/DX = 0.0 ! ! R9 R(5,8) 1.3974 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(7,11) 1.0821 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R13 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5522 -DE/DX = 0.0 ! ! R15 R(12,22) 1.0912 -DE/DX = 0.0 ! ! R16 R(13,15) 1.3974 -DE/DX = 0.0 ! ! R17 R(13,21) 1.0797 -DE/DX = 0.0 ! ! R18 R(14,16) 1.099 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0941 -DE/DX = 0.0 ! ! R20 R(14,18) 1.5204 -DE/DX = 0.0 ! ! R21 R(15,18) 1.3929 -DE/DX = 0.0 ! ! R22 R(15,19) 1.0825 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1669 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.1456 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.6033 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.3981 -DE/DX = 0.0 ! ! A5 A(3,1,7) 114.778 -DE/DX = 0.0 ! ! A6 A(4,1,7) 98.4252 -DE/DX = 0.0 ! ! A7 A(1,4,5) 103.8061 -DE/DX = 0.0 ! ! A8 A(1,4,10) 116.2064 -DE/DX = 0.0 ! ! A9 A(1,4,12) 103.5792 -DE/DX = 0.0 ! ! A10 A(5,4,10) 115.3773 -DE/DX = 0.0 ! ! A11 A(5,4,12) 107.2896 -DE/DX = 0.0 ! ! A12 A(10,4,12) 109.5973 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.5598 -DE/DX = 0.0 ! ! A14 A(4,5,8) 107.379 -DE/DX = 0.0 ! ! A15 A(6,5,8) 126.7077 -DE/DX = 0.0 ! ! A16 A(1,7,8) 107.8195 -DE/DX = 0.0 ! ! A17 A(1,7,11) 123.3298 -DE/DX = 0.0 ! ! A18 A(8,7,11) 125.1298 -DE/DX = 0.0 ! ! A19 A(5,8,7) 109.7706 -DE/DX = 0.0 ! ! A20 A(5,8,9) 124.2465 -DE/DX = 0.0 ! ! A21 A(7,8,9) 124.8962 -DE/DX = 0.0 ! ! A22 A(4,12,13) 107.2896 -DE/DX = 0.0 ! ! A23 A(4,12,14) 103.5792 -DE/DX = 0.0 ! ! A24 A(4,12,22) 109.5973 -DE/DX = 0.0 ! ! A25 A(13,12,14) 103.8061 -DE/DX = 0.0 ! ! A26 A(13,12,22) 115.3773 -DE/DX = 0.0 ! ! A27 A(14,12,22) 116.2064 -DE/DX = 0.0 ! ! A28 A(12,13,15) 107.379 -DE/DX = 0.0 ! ! A29 A(12,13,21) 124.5598 -DE/DX = 0.0 ! ! A30 A(15,13,21) 126.7077 -DE/DX = 0.0 ! ! A31 A(12,14,16) 111.1456 -DE/DX = 0.0 ! ! A32 A(12,14,17) 112.3981 -DE/DX = 0.0 ! ! A33 A(12,14,18) 98.4252 -DE/DX = 0.0 ! ! A34 A(16,14,17) 109.1669 -DE/DX = 0.0 ! ! A35 A(16,14,18) 110.6033 -DE/DX = 0.0 ! ! A36 A(17,14,18) 114.778 -DE/DX = 0.0 ! ! A37 A(13,15,18) 109.7706 -DE/DX = 0.0 ! ! A38 A(13,15,19) 124.2465 -DE/DX = 0.0 ! ! A39 A(18,15,19) 124.8962 -DE/DX = 0.0 ! ! A40 A(14,18,15) 107.8195 -DE/DX = 0.0 ! ! A41 A(14,18,20) 123.3298 -DE/DX = 0.0 ! ! A42 A(15,18,20) 125.1298 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 84.7044 -DE/DX = 0.0 ! ! D2 D(2,1,4,10) -43.0909 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -163.3208 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -152.6016 -DE/DX = 0.0 ! ! D5 D(3,1,4,10) 79.6031 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -40.6268 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -31.317 -DE/DX = 0.0 ! ! D8 D(7,1,4,10) -159.1122 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 80.6578 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -81.3381 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 77.8578 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 154.6161 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -46.1879 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 35.1029 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) -165.7012 -DE/DX = 0.0 ! ! D16 D(1,4,5,6) -148.5487 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 18.9039 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -20.2416 -DE/DX = 0.0 ! ! D19 D(10,4,5,8) 147.2111 -DE/DX = 0.0 ! ! D20 D(12,4,5,6) 102.2004 -DE/DX = 0.0 ! ! D21 D(12,4,5,8) -90.347 -DE/DX = 0.0 ! ! D22 D(1,4,12,13) -49.1762 -DE/DX = 0.0 ! ! D23 D(1,4,12,14) -158.5846 -DE/DX = 0.0 ! ! D24 D(1,4,12,22) 76.788 -DE/DX = 0.0 ! ! D25 D(5,4,12,13) 60.2323 -DE/DX = -0.0001 ! ! D26 D(5,4,12,14) -49.1762 -DE/DX = 0.0 ! ! D27 D(5,4,12,22) -173.8035 -DE/DX = 0.0 ! ! D28 D(10,4,12,13) -173.8035 -DE/DX = 0.0 ! ! D29 D(10,4,12,14) 76.788 -DE/DX = 0.0 ! ! D30 D(10,4,12,22) -47.8394 -DE/DX = 0.0 ! ! D31 D(4,5,8,7) 3.5781 -DE/DX = 0.0 ! ! D32 D(4,5,8,9) 172.139 -DE/DX = 0.0 ! ! D33 D(6,5,8,7) 170.6831 -DE/DX = 0.0 ! ! D34 D(6,5,8,9) -20.7559 -DE/DX = 0.0 ! ! D35 D(1,7,8,5) -25.6356 -DE/DX = 0.0 ! ! D36 D(1,7,8,9) 165.8944 -DE/DX = 0.0 ! ! D37 D(11,7,8,5) 175.6395 -DE/DX = 0.0 ! ! D38 D(11,7,8,9) 7.1696 -DE/DX = 0.0 ! ! D39 D(4,12,13,15) -90.347 -DE/DX = 0.0 ! ! D40 D(4,12,13,21) 102.2004 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 18.9039 -DE/DX = 0.0 ! ! D42 D(14,12,13,21) -148.5487 -DE/DX = 0.0 ! ! D43 D(22,12,13,15) 147.2111 -DE/DX = 0.0 ! ! D44 D(22,12,13,21) -20.2416 -DE/DX = 0.0 ! ! D45 D(4,12,14,16) -163.3208 -DE/DX = 0.0 ! ! D46 D(4,12,14,17) -40.6268 -DE/DX = 0.0 ! ! D47 D(4,12,14,18) 80.6579 -DE/DX = 0.0 ! ! D48 D(13,12,14,16) 84.7044 -DE/DX = 0.0 ! ! D49 D(13,12,14,17) -152.6016 -DE/DX = 0.0 ! ! D50 D(13,12,14,18) -31.317 -DE/DX = 0.0 ! ! D51 D(22,12,14,16) -43.0909 -DE/DX = 0.0 ! ! D52 D(22,12,14,17) 79.6031 -DE/DX = 0.0 ! ! D53 D(22,12,14,18) -159.1122 -DE/DX = 0.0 ! ! D54 D(12,13,15,18) 3.5781 -DE/DX = 0.0 ! ! D55 D(12,13,15,19) 172.139 -DE/DX = 0.0 ! ! D56 D(21,13,15,18) 170.6831 -DE/DX = 0.0 ! ! D57 D(21,13,15,19) -20.7559 -DE/DX = 0.0 ! ! D58 D(12,14,18,15) 35.1029 -DE/DX = 0.0 ! ! D59 D(12,14,18,20) -165.7012 -DE/DX = 0.0 ! ! D60 D(16,14,18,15) -81.3381 -DE/DX = 0.0 ! ! D61 D(16,14,18,20) 77.8578 -DE/DX = 0.0 ! ! D62 D(17,14,18,15) 154.6161 -DE/DX = 0.0 ! ! D63 D(17,14,18,20) -46.1879 -DE/DX = 0.0 ! ! D64 D(13,15,18,14) -25.6356 -DE/DX = 0.0 ! ! D65 D(13,15,18,20) 175.6395 -DE/DX = 0.0 ! ! D66 D(19,15,18,14) 165.8944 -DE/DX = 0.0 ! ! D67 D(19,15,18,20) 7.1696 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.843134 -0.814155 0.413472 2 1 0 -2.786816 -1.074455 -0.086053 3 1 0 -1.779321 -1.352561 1.363796 4 6 0 -0.625952 -1.094484 -0.508001 5 6 0 -0.518220 0.156462 -1.355081 6 1 0 -0.157905 0.177945 -2.372624 7 6 0 -1.695289 0.694954 0.524906 8 6 0 -1.222214 1.168268 -0.696723 9 1 0 -1.221451 2.207410 -0.999917 10 1 0 -0.647486 -2.034207 -1.062284 11 1 0 -2.214597 1.290256 1.264439 12 6 0 0.625952 -1.094484 0.508001 13 6 0 0.518220 0.156462 1.355081 14 6 0 1.843134 -0.814155 -0.413472 15 6 0 1.222214 1.168268 0.696723 16 1 0 2.786816 -1.074456 0.086053 17 1 0 1.779321 -1.352561 -1.363796 18 6 0 1.695290 0.694954 -0.524906 19 1 0 1.221451 2.207410 0.999917 20 1 0 2.214598 1.290256 -1.264439 21 1 0 0.157905 0.177944 2.372624 22 1 0 0.647485 -2.034207 1.062283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099008 0.000000 3 H 1.094106 1.787303 0.000000 4 C 1.552169 2.201767 2.213704 0.000000 5 C 2.413561 2.876130 3.355565 1.514601 0.000000 6 H 3.403908 3.702444 4.351123 2.305420 1.079668 7 C 1.520423 2.166913 2.214298 2.326471 2.282503 8 C 2.355436 2.801912 3.303133 2.347593 1.397424 9 H 3.393231 3.749154 4.309496 3.391034 2.197058 10 H 2.257422 2.539859 2.762527 1.091225 2.213927 11 H 2.300147 2.782647 2.680265 3.369321 3.320402 12 C 2.486746 3.464143 2.565994 1.612304 2.518942 13 C 2.721161 3.809893 2.748803 2.518942 2.901583 14 C 3.777884 4.648806 4.070717 2.486746 2.721161 15 C 3.661501 4.659922 3.976025 3.160242 2.874502 16 H 4.648806 5.576289 4.749692 3.464143 3.809894 17 H 4.070717 4.749693 4.483713 2.565994 2.748803 18 C 3.959597 4.838665 4.453362 2.930962 2.424621 19 H 4.343438 5.293032 4.670164 4.072987 3.574753 20 H 4.869201 5.656377 5.462919 3.785222 2.960067 21 H 2.970975 4.035465 2.667025 3.245228 3.788587 22 H 2.848274 3.746229 2.538688 2.229465 3.464325 6 7 8 9 10 6 H 0.000000 7 C 3.320622 0.000000 8 C 2.218590 1.392912 0.000000 9 H 2.670990 2.199349 1.082471 0.000000 10 H 2.617307 3.326467 3.274110 4.280729 0.000000 11 H 4.323824 1.082116 2.201332 2.637200 4.349889 12 C 3.245228 2.930962 3.160241 4.072987 2.229465 13 C 3.788587 2.424621 2.874501 3.574753 3.464325 14 C 2.970975 3.959596 3.661501 4.343439 2.848274 15 C 3.508042 2.960637 2.813702 3.151175 4.104355 16 H 4.035465 4.838665 4.659922 5.293032 3.746229 17 H 2.667025 4.453362 3.976025 4.670164 2.538689 18 C 2.667525 3.549385 2.960638 3.319719 3.636714 19 H 4.170778 3.319719 3.151175 3.157073 5.073156 20 H 2.845010 4.340894 3.485521 3.566171 4.391405 21 H 4.755746 2.667525 3.508042 4.170778 4.164235 22 H 4.164235 3.636714 4.104355 5.073156 2.488119 11 12 13 14 15 11 H 0.000000 12 C 3.785222 0.000000 13 C 2.960066 1.514601 0.000000 14 C 4.869201 1.552169 2.413561 0.000000 15 C 3.485521 2.347593 1.397424 2.355436 0.000000 16 H 5.656376 2.201767 2.876130 1.099008 2.801912 17 H 5.462919 2.213704 3.355565 1.094106 3.303133 18 C 4.340894 2.326471 2.282503 1.520423 1.392912 19 H 3.566171 3.391034 2.197058 3.393231 1.082471 20 H 5.100294 3.369321 3.320402 2.300147 2.201332 21 H 2.845009 2.305420 1.079668 3.403908 2.218590 22 H 4.391405 1.091225 2.213927 2.257422 3.274110 16 17 18 19 20 16 H 0.000000 17 H 1.787303 0.000000 18 C 2.166913 2.214298 0.000000 19 H 3.749155 4.309496 2.199349 0.000000 20 H 2.782647 2.680265 1.082116 2.637200 0.000000 21 H 3.702444 4.351123 3.320622 2.670990 4.323824 22 H 2.539859 2.762527 3.326467 4.280729 4.349889 21 22 21 H 0.000000 22 H 2.617307 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.856644 -0.810840 0.347815 2 1 0 -2.782008 -1.071140 -0.184879 3 1 0 -1.826590 -1.349246 1.299804 4 6 0 -0.607533 -1.091169 -0.529891 5 6 0 -0.469813 0.159777 -1.372615 6 1 0 -0.073621 0.181259 -2.376733 7 6 0 -1.712846 0.698269 0.464424 8 6 0 -1.196724 1.171583 -0.739650 9 1 0 -1.185204 2.210725 -1.042627 10 1 0 -0.609387 -2.030892 -1.084588 11 1 0 -2.258067 1.293571 1.185066 12 6 0 0.607533 -1.091169 0.529891 13 6 0 0.469813 0.159777 1.372615 14 6 0 1.856644 -0.810840 -0.347815 15 6 0 1.196724 1.171584 0.739650 16 1 0 2.782008 -1.071141 0.184879 17 1 0 1.826590 -1.349246 -1.299804 18 6 0 1.712847 0.698269 -0.464425 19 1 0 1.185204 2.210726 1.042626 20 1 0 2.258068 1.293571 -1.185066 21 1 0 0.073621 0.181260 2.376733 22 1 0 0.609386 -2.030892 1.084589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3790107 1.5163610 1.4227528 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12579 -10.12521 -10.11782 -10.11759 -10.11651 Alpha occ. eigenvalues -- -10.11632 -10.11485 -10.11454 -10.10673 -10.10573 Alpha occ. eigenvalues -- -0.87562 -0.82191 -0.73000 -0.70571 -0.67756 Alpha occ. eigenvalues -- -0.66322 -0.56573 -0.54665 -0.52836 -0.51307 Alpha occ. eigenvalues -- -0.50322 -0.48687 -0.45685 -0.41980 -0.38349 Alpha occ. eigenvalues -- -0.38033 -0.37000 -0.36361 -0.35933 -0.34602 Alpha occ. eigenvalues -- -0.33450 -0.32461 -0.31153 -0.29670 -0.22257 Alpha occ. eigenvalues -- -0.18359 Alpha virt. eigenvalues -- -0.00584 0.02468 0.09091 0.11865 0.15577 Alpha virt. eigenvalues -- 0.16571 0.17313 0.17554 0.18416 0.19173 Alpha virt. eigenvalues -- 0.19796 0.20669 0.21283 0.21718 0.22668 Alpha virt. eigenvalues -- 0.23297 0.24383 0.24588 0.25170 0.29010 Alpha virt. eigenvalues -- 0.31008 0.34951 0.39565 0.41339 0.42602 Alpha virt. eigenvalues -- 0.44779 0.67640 0.68415 0.71178 0.72090 Alpha virt. eigenvalues -- 0.72115 0.73402 0.74464 0.75349 0.76033 Alpha virt. eigenvalues -- 0.78017 0.78146 0.79950 0.80522 0.84754 Alpha virt. eigenvalues -- 0.85321 0.88052 0.88106 0.94198 0.94453 Alpha virt. eigenvalues -- 0.96838 0.98158 0.98456 1.00568 1.00632 Alpha virt. eigenvalues -- 1.02687 1.02937 1.04560 1.05233 1.05307 Alpha virt. eigenvalues -- 1.07193 1.09032 1.11895 1.11914 1.14412 Alpha virt. eigenvalues -- 1.19173 1.21480 1.32727 1.32768 1.38586 Alpha virt. eigenvalues -- 1.42295 1.45519 1.46409 1.49064 1.66608 Alpha virt. eigenvalues -- 1.75047 1.85964 1.97925 2.21158 2.27646 Alpha virt. eigenvalues -- 2.38559 2.56686 2.88073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.390925 0.362581 0.366383 0.285075 -0.098619 0.002776 2 H 0.362581 0.543409 -0.029953 -0.036916 0.002697 0.000031 3 H 0.366383 -0.029953 0.551536 -0.037648 0.005045 -0.000050 4 C 0.285075 -0.036916 -0.037648 5.616226 0.331428 -0.033860 5 C -0.098619 0.002697 0.005045 0.331428 5.349690 0.391330 6 H 0.002776 0.000031 -0.000050 -0.033860 0.391330 0.494397 7 C 0.318502 -0.046000 -0.039278 -0.125906 -0.120009 0.004483 8 C -0.118636 -0.001762 0.004228 -0.100359 0.442415 -0.032853 9 H 0.003898 -0.000064 -0.000051 0.004355 -0.039291 -0.001668 10 H -0.028158 -0.001322 -0.000510 0.387771 -0.036495 -0.001225 11 H -0.031521 0.000101 -0.000951 0.003467 0.004761 -0.000062 12 C -0.083825 0.004160 -0.002775 0.163771 -0.085605 0.001016 13 C -0.021800 0.001836 -0.000604 -0.085605 -0.041763 0.000185 14 C 0.005456 -0.000084 0.000188 -0.083825 -0.021800 0.000105 15 C 0.000303 -0.000038 0.000309 0.001438 -0.004984 -0.000196 16 H -0.000084 0.000000 0.000000 0.004160 0.001836 -0.000029 17 H 0.000188 0.000000 -0.000010 -0.002775 -0.000604 0.001143 18 C 0.001055 -0.000079 0.000047 -0.010445 0.069973 -0.005783 19 H 0.000012 -0.000001 0.000000 -0.000204 0.000733 -0.000008 20 H 0.000004 0.000000 0.000000 0.000100 -0.004171 0.000192 21 H 0.000105 -0.000029 0.001143 0.001016 0.000185 -0.000003 22 H -0.002266 -0.000045 0.002425 -0.034084 0.003360 -0.000036 7 8 9 10 11 12 1 C 0.318502 -0.118636 0.003898 -0.028158 -0.031521 -0.083825 2 H -0.046000 -0.001762 -0.000064 -0.001322 0.000101 0.004160 3 H -0.039278 0.004228 -0.000051 -0.000510 -0.000951 -0.002775 4 C -0.125906 -0.100359 0.004355 0.387771 0.003467 0.163771 5 C -0.120009 0.442415 -0.039291 -0.036495 0.004761 -0.085605 6 H 0.004483 -0.032853 -0.001668 -0.001225 -0.000062 0.001016 7 C 5.388985 0.442083 -0.038799 0.004290 0.392655 -0.010445 8 C 0.442083 5.185616 0.392328 0.003825 -0.036915 0.001438 9 H -0.038799 0.392328 0.511756 -0.000043 -0.002127 -0.000204 10 H 0.004290 0.003825 -0.000043 0.524816 -0.000064 -0.034084 11 H 0.392655 -0.036915 -0.002127 -0.000064 0.509372 0.000100 12 C -0.010445 0.001438 -0.000204 -0.034084 0.000100 5.616226 13 C 0.069973 -0.004984 0.000733 0.003360 -0.004171 0.331428 14 C 0.001055 0.000303 0.000012 -0.002266 0.000004 0.285075 15 C -0.016974 -0.042902 0.000097 -0.000213 0.000132 -0.100359 16 H -0.000079 -0.000038 -0.000001 -0.000045 0.000000 -0.036916 17 H 0.000047 0.000309 0.000000 0.002425 0.000000 -0.037648 18 C -0.008864 -0.016974 -0.000439 0.000355 0.000041 -0.125906 19 H -0.000439 0.000097 0.000062 0.000002 0.000060 0.004355 20 H 0.000041 0.000132 0.000060 0.000003 0.000000 0.003467 21 H -0.005783 -0.000196 -0.000008 -0.000036 0.000192 -0.033860 22 H 0.000355 -0.000213 0.000002 -0.002439 0.000003 0.387771 13 14 15 16 17 18 1 C -0.021800 0.005456 0.000303 -0.000084 0.000188 0.001055 2 H 0.001836 -0.000084 -0.000038 0.000000 0.000000 -0.000079 3 H -0.000604 0.000188 0.000309 0.000000 -0.000010 0.000047 4 C -0.085605 -0.083825 0.001438 0.004160 -0.002775 -0.010445 5 C -0.041763 -0.021800 -0.004984 0.001836 -0.000604 0.069973 6 H 0.000185 0.000105 -0.000196 -0.000029 0.001143 -0.005783 7 C 0.069973 0.001055 -0.016974 -0.000079 0.000047 -0.008864 8 C -0.004984 0.000303 -0.042902 -0.000038 0.000309 -0.016974 9 H 0.000733 0.000012 0.000097 -0.000001 0.000000 -0.000439 10 H 0.003360 -0.002266 -0.000213 -0.000045 0.002425 0.000355 11 H -0.004171 0.000004 0.000132 0.000000 0.000000 0.000041 12 C 0.331428 0.285075 -0.100359 -0.036916 -0.037648 -0.125906 13 C 5.349690 -0.098619 0.442415 0.002697 0.005045 -0.120009 14 C -0.098619 5.390924 -0.118636 0.362581 0.366383 0.318502 15 C 0.442415 -0.118636 5.185616 -0.001762 0.004228 0.442083 16 H 0.002697 0.362581 -0.001762 0.543409 -0.029953 -0.046000 17 H 0.005045 0.366383 0.004228 -0.029953 0.551536 -0.039278 18 C -0.120009 0.318502 0.442083 -0.046000 -0.039278 5.388984 19 H -0.039291 0.003898 0.392328 -0.000064 -0.000051 -0.038799 20 H 0.004761 -0.031521 -0.036915 0.000101 -0.000951 0.392655 21 H 0.391330 0.002776 -0.032853 0.000031 -0.000050 0.004483 22 H -0.036495 -0.028158 0.003825 -0.001322 -0.000510 0.004290 19 20 21 22 1 C 0.000012 0.000004 0.000105 -0.002266 2 H -0.000001 0.000000 -0.000029 -0.000045 3 H 0.000000 0.000000 0.001143 0.002425 4 C -0.000204 0.000100 0.001016 -0.034084 5 C 0.000733 -0.004171 0.000185 0.003360 6 H -0.000008 0.000192 -0.000003 -0.000036 7 C -0.000439 0.000041 -0.005783 0.000355 8 C 0.000097 0.000132 -0.000196 -0.000213 9 H 0.000062 0.000060 -0.000008 0.000002 10 H 0.000002 0.000003 -0.000036 -0.002439 11 H 0.000060 0.000000 0.000192 0.000003 12 C 0.004355 0.003467 -0.033860 0.387771 13 C -0.039291 0.004761 0.391330 -0.036495 14 C 0.003898 -0.031521 0.002776 -0.028158 15 C 0.392328 -0.036915 -0.032853 0.003825 16 H -0.000064 0.000101 0.000031 -0.001322 17 H -0.000051 -0.000951 -0.000050 -0.000510 18 C -0.038799 0.392655 0.004483 0.004290 19 H 0.511756 -0.002127 -0.001668 -0.000043 20 H -0.002127 0.509372 -0.000062 -0.000064 21 H -0.001668 -0.000062 0.494397 -0.001225 22 H -0.000043 -0.000064 -0.001225 0.524817 Mulliken charges: 1 1 C -0.352353 2 H 0.201477 3 H 0.180525 4 C -0.247181 5 C -0.150113 6 H 0.180117 7 C -0.209894 8 C -0.116942 9 H 0.169390 10 H 0.180052 11 H 0.164922 12 C -0.247181 13 C -0.150113 14 C -0.352353 15 C -0.116943 16 H 0.201477 17 H 0.180525 18 C -0.209894 19 H 0.169390 20 H 0.164922 21 H 0.180117 22 H 0.180052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029648 4 C -0.067129 5 C 0.030005 7 C -0.044972 8 C 0.052448 12 C -0.067129 13 C 0.030005 14 C 0.029648 15 C 0.052448 18 C -0.044972 Electronic spatial extent (au): = 1088.1984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2326 Z= 0.0000 Tot= 0.2326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2181 YY= -57.2897 ZZ= -58.8698 XY= 0.0000 XZ= -3.0728 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7589 YY= 2.1695 ZZ= 0.5894 XY= 0.0000 XZ= -3.0728 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.4958 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.1874 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2941 YYZ= 0.0000 XYZ= -1.8937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -752.9230 YYYY= -385.4831 ZZZZ= -326.8644 XXXY= 0.0000 XXXZ= -17.2815 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -14.9693 ZZZY= 0.0000 XXYY= -187.0139 XXZZ= -185.1940 YYZZ= -118.4590 XXYZ= 0.0000 YYXZ= -1.0396 ZZXY= 0.0000 N-N= 5.345148556652D+02 E-N=-1.962864263966D+03 KE= 3.828211460440D+02 1\1\GINC-DYN231-209\FTS\RB3LYP\3-21G\C10H12\TAM10\28-Sep-2016\0\\# opt =(calcfc,ts,noeigen) freq b3lyp/3-21g geom=connectivity\\Title Card Re quired\\0,1\C,-1.843133751,-0.8141553144,0.4134719689\H,-2.7868164853, -1.0744554076,-0.0860529581\H,-1.77932072,-1.3525611483,1.3637955391\C ,-0.6259521223,-1.0944841756,-0.5080011701\C,-0.5182198485,0.156462342 7,-1.3550808998\H,-0.1579048878,0.1779445952,-2.3726242558\C,-1.695289 4374,0.6949539123,0.5249063423\C,-1.2222140458,1.1682684663,-0.6967227 957\H,-1.2214513424,2.2074104375,-0.9999171742\H,-0.6474856278,-2.0342 068129,-1.0622839121\H,-2.2145974271,1.290255773,1.2644393196\C,0.6259 519439,-1.0944842198,0.5080006003\C,0.5182195966,0.1564621526,1.355080 546\C,1.8431337102,-0.8141552268,-0.4134723609\C,1.2222139495,1.168268 3874,0.696722713\H,2.7868163465,-1.074455557,0.0860526088\H,1.77932072 36,-1.3525608529,-1.3637960411\C,1.6952895797,0.6949540549,-0.52490639 06\H,1.2214511982,2.2074102897,0.9999173356\H,2.2145977133,1.290256023 5,-1.2644391273\H,0.1579045447,0.1779442208,2.3726238966\H,0.647485389 4,-2.0342069406,1.0622832156\\Version=EM64M-G09RevD.01\State=1-A\HF=-3 86.0688105\RMSD=5.481e-09\RMSF=1.654e-05\Dipole=0.0000008,-0.0915022,- 0.0000007\Quadrupole=-2.210054,1.6129533,0.5971006,0.0000011,-2.190525 1,-0.0000002\PG=C01 [X(C10H12)]\\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 6 minutes 19.8 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 28 10:51:05 2016. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "Cope_321.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.843133751,-0.8141553144,0.4134719689 H,0,-2.7868164853,-1.0744554076,-0.0860529581 H,0,-1.77932072,-1.3525611483,1.3637955391 C,0,-0.6259521223,-1.0944841756,-0.5080011701 C,0,-0.5182198485,0.1564623427,-1.3550808998 H,0,-0.1579048878,0.1779445952,-2.3726242558 C,0,-1.6952894374,0.6949539123,0.5249063423 C,0,-1.2222140458,1.1682684663,-0.6967227957 H,0,-1.2214513424,2.2074104375,-0.9999171742 H,0,-0.6474856278,-2.0342068129,-1.0622839121 H,0,-2.2145974271,1.290255773,1.2644393196 C,0,0.6259519439,-1.0944842198,0.5080006003 C,0,0.5182195966,0.1564621526,1.355080546 C,0,1.8431337102,-0.8141552268,-0.4134723609 C,0,1.2222139495,1.1682683874,0.696722713 H,0,2.7868163465,-1.074455557,0.0860526088 H,0,1.7793207236,-1.3525608529,-1.3637960411 C,0,1.6952895797,0.6949540549,-0.5249063906 H,0,1.2214511982,2.2074102897,0.9999173356 H,0,2.2145977133,1.2902560235,-1.2644391273 H,0,0.1579045447,0.1779442208,2.3726238966 H,0,0.6474853894,-2.0342069406,1.0622832156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.099 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0941 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5522 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5204 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.5146 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0912 calculate D2E/DX2 analytically ! ! R7 R(4,12) 1.6123 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0797 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.3974 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.0821 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0825 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5522 calculate D2E/DX2 analytically ! ! R15 R(12,22) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.3974 calculate D2E/DX2 analytically ! ! R17 R(13,21) 1.0797 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.099 calculate D2E/DX2 analytically ! ! R19 R(14,17) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.5204 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.0825 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1669 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.1456 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 110.6033 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.3981 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 114.778 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 98.4252 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 103.8061 calculate D2E/DX2 analytically ! ! A8 A(1,4,10) 116.2064 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 103.5792 calculate D2E/DX2 analytically ! ! A10 A(5,4,10) 115.3773 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 107.2896 calculate D2E/DX2 analytically ! ! A12 A(10,4,12) 109.5973 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 124.5598 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 107.379 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 126.7077 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 107.8195 calculate D2E/DX2 analytically ! ! A17 A(1,7,11) 123.3298 calculate D2E/DX2 analytically ! ! A18 A(8,7,11) 125.1298 calculate D2E/DX2 analytically ! ! A19 A(5,8,7) 109.7706 calculate D2E/DX2 analytically ! ! A20 A(5,8,9) 124.2465 calculate D2E/DX2 analytically ! ! A21 A(7,8,9) 124.8962 calculate D2E/DX2 analytically ! ! A22 A(4,12,13) 107.2896 calculate D2E/DX2 analytically ! ! A23 A(4,12,14) 103.5792 calculate D2E/DX2 analytically ! ! A24 A(4,12,22) 109.5973 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 103.8061 calculate D2E/DX2 analytically ! ! A26 A(13,12,22) 115.3773 calculate D2E/DX2 analytically ! ! A27 A(14,12,22) 116.2064 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 107.379 calculate D2E/DX2 analytically ! ! A29 A(12,13,21) 124.5598 calculate D2E/DX2 analytically ! ! A30 A(15,13,21) 126.7077 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 111.1456 calculate D2E/DX2 analytically ! ! A32 A(12,14,17) 112.3981 calculate D2E/DX2 analytically ! ! A33 A(12,14,18) 98.4252 calculate D2E/DX2 analytically ! ! A34 A(16,14,17) 109.1669 calculate D2E/DX2 analytically ! ! A35 A(16,14,18) 110.6033 calculate D2E/DX2 analytically ! ! A36 A(17,14,18) 114.778 calculate D2E/DX2 analytically ! ! A37 A(13,15,18) 109.7706 calculate D2E/DX2 analytically ! ! A38 A(13,15,19) 124.2465 calculate D2E/DX2 analytically ! ! A39 A(18,15,19) 124.8962 calculate D2E/DX2 analytically ! ! A40 A(14,18,15) 107.8195 calculate D2E/DX2 analytically ! ! A41 A(14,18,20) 123.3298 calculate D2E/DX2 analytically ! ! A42 A(15,18,20) 125.1298 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 84.7044 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,10) -43.0909 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -163.3208 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -152.6016 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,10) 79.6031 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) -40.6268 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -31.317 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,10) -159.1122 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,12) 80.6578 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -81.3381 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,11) 77.8578 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) 154.6161 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,11) -46.1879 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) 35.1029 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,11) -165.7012 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,6) -148.5487 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 18.9039 calculate D2E/DX2 analytically ! ! D18 D(10,4,5,6) -20.2416 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,8) 147.2111 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,6) 102.2004 calculate D2E/DX2 analytically ! ! D21 D(12,4,5,8) -90.347 calculate D2E/DX2 analytically ! ! D22 D(1,4,12,13) -49.1762 calculate D2E/DX2 analytically ! ! D23 D(1,4,12,14) -158.5846 calculate D2E/DX2 analytically ! ! D24 D(1,4,12,22) 76.788 calculate D2E/DX2 analytically ! ! D25 D(5,4,12,13) 60.2323 calculate D2E/DX2 analytically ! ! D26 D(5,4,12,14) -49.1762 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,22) -173.8035 calculate D2E/DX2 analytically ! ! D28 D(10,4,12,13) -173.8035 calculate D2E/DX2 analytically ! ! D29 D(10,4,12,14) 76.788 calculate D2E/DX2 analytically ! ! D30 D(10,4,12,22) -47.8394 calculate D2E/DX2 analytically ! ! D31 D(4,5,8,7) 3.5781 calculate D2E/DX2 analytically ! ! D32 D(4,5,8,9) 172.139 calculate D2E/DX2 analytically ! ! D33 D(6,5,8,7) 170.6831 calculate D2E/DX2 analytically ! ! D34 D(6,5,8,9) -20.7559 calculate D2E/DX2 analytically ! ! D35 D(1,7,8,5) -25.6356 calculate D2E/DX2 analytically ! ! D36 D(1,7,8,9) 165.8944 calculate D2E/DX2 analytically ! ! D37 D(11,7,8,5) 175.6395 calculate D2E/DX2 analytically ! ! D38 D(11,7,8,9) 7.1696 calculate D2E/DX2 analytically ! ! D39 D(4,12,13,15) -90.347 calculate D2E/DX2 analytically ! ! D40 D(4,12,13,21) 102.2004 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 18.9039 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,21) -148.5487 calculate D2E/DX2 analytically ! ! D43 D(22,12,13,15) 147.2111 calculate D2E/DX2 analytically ! ! D44 D(22,12,13,21) -20.2416 calculate D2E/DX2 analytically ! ! D45 D(4,12,14,16) -163.3208 calculate D2E/DX2 analytically ! ! D46 D(4,12,14,17) -40.6268 calculate D2E/DX2 analytically ! ! D47 D(4,12,14,18) 80.6579 calculate D2E/DX2 analytically ! ! D48 D(13,12,14,16) 84.7044 calculate D2E/DX2 analytically ! ! D49 D(13,12,14,17) -152.6016 calculate D2E/DX2 analytically ! ! D50 D(13,12,14,18) -31.317 calculate D2E/DX2 analytically ! ! D51 D(22,12,14,16) -43.0909 calculate D2E/DX2 analytically ! ! D52 D(22,12,14,17) 79.6031 calculate D2E/DX2 analytically ! ! D53 D(22,12,14,18) -159.1122 calculate D2E/DX2 analytically ! ! D54 D(12,13,15,18) 3.5781 calculate D2E/DX2 analytically ! ! D55 D(12,13,15,19) 172.139 calculate D2E/DX2 analytically ! ! D56 D(21,13,15,18) 170.6831 calculate D2E/DX2 analytically ! ! D57 D(21,13,15,19) -20.7559 calculate D2E/DX2 analytically ! ! D58 D(12,14,18,15) 35.1029 calculate D2E/DX2 analytically ! ! D59 D(12,14,18,20) -165.7012 calculate D2E/DX2 analytically ! ! D60 D(16,14,18,15) -81.3381 calculate D2E/DX2 analytically ! ! D61 D(16,14,18,20) 77.8578 calculate D2E/DX2 analytically ! ! D62 D(17,14,18,15) 154.6161 calculate D2E/DX2 analytically ! ! D63 D(17,14,18,20) -46.1879 calculate D2E/DX2 analytically ! ! D64 D(13,15,18,14) -25.6356 calculate D2E/DX2 analytically ! ! D65 D(13,15,18,20) 175.6395 calculate D2E/DX2 analytically ! ! D66 D(19,15,18,14) 165.8944 calculate D2E/DX2 analytically ! ! D67 D(19,15,18,20) 7.1696 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 -1.843134 -0.814155 0.413472 2 1 0 -2.786816 -1.074455 -0.086053 3 1 0 -1.779321 -1.352561 1.363796 4 6 0 -0.625952 -1.094484 -0.508001 5 6 0 -0.518220 0.156462 -1.355081 6 1 0 -0.157905 0.177945 -2.372624 7 6 0 -1.695289 0.694954 0.524906 8 6 0 -1.222214 1.168268 -0.696723 9 1 0 -1.221451 2.207410 -0.999917 10 1 0 -0.647486 -2.034207 -1.062284 11 1 0 -2.214597 1.290256 1.264439 12 6 0 0.625952 -1.094484 0.508001 13 6 0 0.518220 0.156462 1.355081 14 6 0 1.843134 -0.814155 -0.413472 15 6 0 1.222214 1.168268 0.696723 16 1 0 2.786816 -1.074456 0.086053 17 1 0 1.779321 -1.352561 -1.363796 18 6 0 1.695290 0.694954 -0.524906 19 1 0 1.221451 2.207410 0.999917 20 1 0 2.214598 1.290256 -1.264439 21 1 0 0.157905 0.177944 2.372624 22 1 0 0.647485 -2.034207 1.062283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099008 0.000000 3 H 1.094106 1.787303 0.000000 4 C 1.552169 2.201767 2.213704 0.000000 5 C 2.413561 2.876130 3.355565 1.514601 0.000000 6 H 3.403908 3.702444 4.351123 2.305420 1.079668 7 C 1.520423 2.166913 2.214298 2.326471 2.282503 8 C 2.355436 2.801912 3.303133 2.347593 1.397424 9 H 3.393231 3.749154 4.309496 3.391034 2.197058 10 H 2.257422 2.539859 2.762527 1.091225 2.213927 11 H 2.300147 2.782647 2.680265 3.369321 3.320402 12 C 2.486746 3.464143 2.565994 1.612304 2.518942 13 C 2.721161 3.809893 2.748803 2.518942 2.901583 14 C 3.777884 4.648806 4.070717 2.486746 2.721161 15 C 3.661501 4.659922 3.976025 3.160242 2.874502 16 H 4.648806 5.576289 4.749692 3.464143 3.809894 17 H 4.070717 4.749693 4.483713 2.565994 2.748803 18 C 3.959597 4.838665 4.453362 2.930962 2.424621 19 H 4.343438 5.293032 4.670164 4.072987 3.574753 20 H 4.869201 5.656377 5.462919 3.785222 2.960067 21 H 2.970975 4.035465 2.667025 3.245228 3.788587 22 H 2.848274 3.746229 2.538688 2.229465 3.464325 6 7 8 9 10 6 H 0.000000 7 C 3.320622 0.000000 8 C 2.218590 1.392912 0.000000 9 H 2.670990 2.199349 1.082471 0.000000 10 H 2.617307 3.326467 3.274110 4.280729 0.000000 11 H 4.323824 1.082116 2.201332 2.637200 4.349889 12 C 3.245228 2.930962 3.160241 4.072987 2.229465 13 C 3.788587 2.424621 2.874501 3.574753 3.464325 14 C 2.970975 3.959596 3.661501 4.343439 2.848274 15 C 3.508042 2.960637 2.813702 3.151175 4.104355 16 H 4.035465 4.838665 4.659922 5.293032 3.746229 17 H 2.667025 4.453362 3.976025 4.670164 2.538689 18 C 2.667525 3.549385 2.960638 3.319719 3.636714 19 H 4.170778 3.319719 3.151175 3.157073 5.073156 20 H 2.845010 4.340894 3.485521 3.566171 4.391405 21 H 4.755746 2.667525 3.508042 4.170778 4.164235 22 H 4.164235 3.636714 4.104355 5.073156 2.488119 11 12 13 14 15 11 H 0.000000 12 C 3.785222 0.000000 13 C 2.960066 1.514601 0.000000 14 C 4.869201 1.552169 2.413561 0.000000 15 C 3.485521 2.347593 1.397424 2.355436 0.000000 16 H 5.656376 2.201767 2.876130 1.099008 2.801912 17 H 5.462919 2.213704 3.355565 1.094106 3.303133 18 C 4.340894 2.326471 2.282503 1.520423 1.392912 19 H 3.566171 3.391034 2.197058 3.393231 1.082471 20 H 5.100294 3.369321 3.320402 2.300147 2.201332 21 H 2.845009 2.305420 1.079668 3.403908 2.218590 22 H 4.391405 1.091225 2.213927 2.257422 3.274110 16 17 18 19 20 16 H 0.000000 17 H 1.787303 0.000000 18 C 2.166913 2.214298 0.000000 19 H 3.749155 4.309496 2.199349 0.000000 20 H 2.782647 2.680265 1.082116 2.637200 0.000000 21 H 3.702444 4.351123 3.320622 2.670990 4.323824 22 H 2.539859 2.762527 3.326467 4.280729 4.349889 21 22 21 H 0.000000 22 H 2.617307 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.856644 -0.810840 0.347815 2 1 0 -2.782008 -1.071140 -0.184879 3 1 0 -1.826590 -1.349246 1.299804 4 6 0 -0.607533 -1.091169 -0.529891 5 6 0 -0.469813 0.159777 -1.372615 6 1 0 -0.073621 0.181259 -2.376733 7 6 0 -1.712846 0.698269 0.464424 8 6 0 -1.196724 1.171583 -0.739650 9 1 0 -1.185204 2.210725 -1.042627 10 1 0 -0.609387 -2.030892 -1.084588 11 1 0 -2.258067 1.293571 1.185066 12 6 0 0.607533 -1.091169 0.529891 13 6 0 0.469813 0.159777 1.372615 14 6 0 1.856644 -0.810840 -0.347815 15 6 0 1.196724 1.171584 0.739650 16 1 0 2.782008 -1.071141 0.184879 17 1 0 1.826590 -1.349246 -1.299804 18 6 0 1.712847 0.698269 -0.464425 19 1 0 1.185204 2.210726 1.042626 20 1 0 2.258068 1.293571 -1.185066 21 1 0 0.073621 0.181260 2.376733 22 1 0 0.609386 -2.030892 1.084589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3790107 1.5163610 1.4227528 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 534.5148556652 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.47D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "Cope_321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22483082. 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(RB3LYP) = -386.068810470 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 114 NOA= 36 NOB= 36 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=22428696. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.07D-15 1.45D-09 XBig12= 1.97D+02 1.19D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.07D-15 1.45D-09 XBig12= 2.69D+01 1.01D+00. 66 vectors produced by pass 2 Test12= 4.07D-15 1.45D-09 XBig12= 1.13D-01 8.38D-02. 66 vectors produced by pass 3 Test12= 4.07D-15 1.45D-09 XBig12= 1.82D-04 2.10D-03. 66 vectors produced by pass 4 Test12= 4.07D-15 1.45D-09 XBig12= 1.46D-07 7.93D-05. 28 vectors produced by pass 5 Test12= 4.07D-15 1.45D-09 XBig12= 1.06D-10 1.74D-06. 3 vectors produced by pass 6 Test12= 4.07D-15 1.45D-09 XBig12= 6.47D-14 3.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 361 with 69 vectors. Isotropic polarizability for W= 0.000000 95.41 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12579 -10.12521 -10.11782 -10.11759 -10.11651 Alpha occ. eigenvalues -- -10.11632 -10.11485 -10.11454 -10.10673 -10.10573 Alpha occ. eigenvalues -- -0.87562 -0.82191 -0.73000 -0.70571 -0.67756 Alpha occ. eigenvalues -- -0.66322 -0.56573 -0.54665 -0.52836 -0.51307 Alpha occ. eigenvalues -- -0.50322 -0.48687 -0.45685 -0.41980 -0.38349 Alpha occ. eigenvalues -- -0.38033 -0.37000 -0.36361 -0.35933 -0.34602 Alpha occ. eigenvalues -- -0.33450 -0.32461 -0.31153 -0.29670 -0.22257 Alpha occ. eigenvalues -- -0.18359 Alpha virt. eigenvalues -- -0.00584 0.02468 0.09091 0.11865 0.15577 Alpha virt. eigenvalues -- 0.16571 0.17313 0.17554 0.18416 0.19173 Alpha virt. eigenvalues -- 0.19796 0.20669 0.21283 0.21718 0.22668 Alpha virt. eigenvalues -- 0.23297 0.24383 0.24588 0.25170 0.29010 Alpha virt. eigenvalues -- 0.31008 0.34951 0.39565 0.41339 0.42602 Alpha virt. eigenvalues -- 0.44779 0.67640 0.68415 0.71178 0.72090 Alpha virt. eigenvalues -- 0.72115 0.73402 0.74464 0.75349 0.76033 Alpha virt. eigenvalues -- 0.78017 0.78146 0.79950 0.80522 0.84754 Alpha virt. eigenvalues -- 0.85321 0.88052 0.88106 0.94198 0.94453 Alpha virt. eigenvalues -- 0.96838 0.98158 0.98456 1.00568 1.00632 Alpha virt. eigenvalues -- 1.02687 1.02937 1.04560 1.05233 1.05307 Alpha virt. eigenvalues -- 1.07193 1.09032 1.11895 1.11914 1.14412 Alpha virt. eigenvalues -- 1.19173 1.21480 1.32727 1.32768 1.38586 Alpha virt. eigenvalues -- 1.42295 1.45519 1.46409 1.49064 1.66608 Alpha virt. eigenvalues -- 1.75047 1.85964 1.97925 2.21158 2.27646 Alpha virt. eigenvalues -- 2.38559 2.56686 2.88073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.390925 0.362581 0.366383 0.285075 -0.098619 0.002776 2 H 0.362581 0.543409 -0.029953 -0.036916 0.002697 0.000031 3 H 0.366383 -0.029953 0.551536 -0.037648 0.005045 -0.000050 4 C 0.285075 -0.036916 -0.037648 5.616226 0.331428 -0.033860 5 C -0.098619 0.002697 0.005045 0.331428 5.349691 0.391330 6 H 0.002776 0.000031 -0.000050 -0.033860 0.391330 0.494397 7 C 0.318502 -0.046000 -0.039278 -0.125906 -0.120009 0.004483 8 C -0.118636 -0.001762 0.004228 -0.100359 0.442415 -0.032853 9 H 0.003898 -0.000064 -0.000051 0.004355 -0.039291 -0.001668 10 H -0.028158 -0.001322 -0.000510 0.387771 -0.036495 -0.001225 11 H -0.031521 0.000101 -0.000951 0.003467 0.004761 -0.000062 12 C -0.083825 0.004160 -0.002775 0.163771 -0.085605 0.001016 13 C -0.021800 0.001836 -0.000604 -0.085605 -0.041763 0.000185 14 C 0.005456 -0.000084 0.000188 -0.083825 -0.021800 0.000105 15 C 0.000303 -0.000038 0.000309 0.001438 -0.004984 -0.000196 16 H -0.000084 0.000000 0.000000 0.004160 0.001836 -0.000029 17 H 0.000188 0.000000 -0.000010 -0.002775 -0.000604 0.001143 18 C 0.001055 -0.000079 0.000047 -0.010445 0.069973 -0.005783 19 H 0.000012 -0.000001 0.000000 -0.000204 0.000733 -0.000008 20 H 0.000004 0.000000 0.000000 0.000100 -0.004171 0.000192 21 H 0.000105 -0.000029 0.001143 0.001016 0.000185 -0.000003 22 H -0.002266 -0.000045 0.002425 -0.034084 0.003360 -0.000036 7 8 9 10 11 12 1 C 0.318502 -0.118636 0.003898 -0.028158 -0.031521 -0.083825 2 H -0.046000 -0.001762 -0.000064 -0.001322 0.000101 0.004160 3 H -0.039278 0.004228 -0.000051 -0.000510 -0.000951 -0.002775 4 C -0.125906 -0.100359 0.004355 0.387771 0.003467 0.163771 5 C -0.120009 0.442415 -0.039291 -0.036495 0.004761 -0.085605 6 H 0.004483 -0.032853 -0.001668 -0.001225 -0.000062 0.001016 7 C 5.388984 0.442083 -0.038799 0.004290 0.392655 -0.010445 8 C 0.442083 5.185616 0.392328 0.003825 -0.036915 0.001438 9 H -0.038799 0.392328 0.511756 -0.000043 -0.002127 -0.000204 10 H 0.004290 0.003825 -0.000043 0.524816 -0.000064 -0.034084 11 H 0.392655 -0.036915 -0.002127 -0.000064 0.509372 0.000100 12 C -0.010445 0.001438 -0.000204 -0.034084 0.000100 5.616226 13 C 0.069973 -0.004984 0.000733 0.003360 -0.004171 0.331428 14 C 0.001055 0.000303 0.000012 -0.002266 0.000004 0.285075 15 C -0.016974 -0.042902 0.000097 -0.000213 0.000132 -0.100359 16 H -0.000079 -0.000038 -0.000001 -0.000045 0.000000 -0.036916 17 H 0.000047 0.000309 0.000000 0.002425 0.000000 -0.037648 18 C -0.008864 -0.016974 -0.000439 0.000355 0.000041 -0.125906 19 H -0.000439 0.000097 0.000062 0.000002 0.000060 0.004355 20 H 0.000041 0.000132 0.000060 0.000003 0.000000 0.003467 21 H -0.005783 -0.000196 -0.000008 -0.000036 0.000192 -0.033860 22 H 0.000355 -0.000213 0.000002 -0.002439 0.000003 0.387771 13 14 15 16 17 18 1 C -0.021800 0.005456 0.000303 -0.000084 0.000188 0.001055 2 H 0.001836 -0.000084 -0.000038 0.000000 0.000000 -0.000079 3 H -0.000604 0.000188 0.000309 0.000000 -0.000010 0.000047 4 C -0.085605 -0.083825 0.001438 0.004160 -0.002775 -0.010445 5 C -0.041763 -0.021800 -0.004984 0.001836 -0.000604 0.069973 6 H 0.000185 0.000105 -0.000196 -0.000029 0.001143 -0.005783 7 C 0.069973 0.001055 -0.016974 -0.000079 0.000047 -0.008864 8 C -0.004984 0.000303 -0.042902 -0.000038 0.000309 -0.016974 9 H 0.000733 0.000012 0.000097 -0.000001 0.000000 -0.000439 10 H 0.003360 -0.002266 -0.000213 -0.000045 0.002425 0.000355 11 H -0.004171 0.000004 0.000132 0.000000 0.000000 0.000041 12 C 0.331428 0.285075 -0.100359 -0.036916 -0.037648 -0.125906 13 C 5.349690 -0.098619 0.442415 0.002697 0.005045 -0.120009 14 C -0.098619 5.390925 -0.118636 0.362581 0.366383 0.318502 15 C 0.442415 -0.118636 5.185616 -0.001762 0.004228 0.442083 16 H 0.002697 0.362581 -0.001762 0.543409 -0.029953 -0.046000 17 H 0.005045 0.366383 0.004228 -0.029953 0.551536 -0.039278 18 C -0.120009 0.318502 0.442083 -0.046000 -0.039278 5.388985 19 H -0.039291 0.003898 0.392328 -0.000064 -0.000051 -0.038799 20 H 0.004761 -0.031521 -0.036915 0.000101 -0.000951 0.392655 21 H 0.391330 0.002776 -0.032853 0.000031 -0.000050 0.004483 22 H -0.036495 -0.028158 0.003825 -0.001322 -0.000510 0.004290 19 20 21 22 1 C 0.000012 0.000004 0.000105 -0.002266 2 H -0.000001 0.000000 -0.000029 -0.000045 3 H 0.000000 0.000000 0.001143 0.002425 4 C -0.000204 0.000100 0.001016 -0.034084 5 C 0.000733 -0.004171 0.000185 0.003360 6 H -0.000008 0.000192 -0.000003 -0.000036 7 C -0.000439 0.000041 -0.005783 0.000355 8 C 0.000097 0.000132 -0.000196 -0.000213 9 H 0.000062 0.000060 -0.000008 0.000002 10 H 0.000002 0.000003 -0.000036 -0.002439 11 H 0.000060 0.000000 0.000192 0.000003 12 C 0.004355 0.003467 -0.033860 0.387771 13 C -0.039291 0.004761 0.391330 -0.036495 14 C 0.003898 -0.031521 0.002776 -0.028158 15 C 0.392328 -0.036915 -0.032853 0.003825 16 H -0.000064 0.000101 0.000031 -0.001322 17 H -0.000051 -0.000951 -0.000050 -0.000510 18 C -0.038799 0.392655 0.004483 0.004290 19 H 0.511756 -0.002127 -0.001668 -0.000043 20 H -0.002127 0.509372 -0.000062 -0.000064 21 H -0.001668 -0.000062 0.494397 -0.001225 22 H -0.000043 -0.000064 -0.001225 0.524816 Mulliken charges: 1 1 C -0.352354 2 H 0.201477 3 H 0.180525 4 C -0.247181 5 C -0.150113 6 H 0.180118 7 C -0.209894 8 C -0.116942 9 H 0.169390 10 H 0.180052 11 H 0.164922 12 C -0.247181 13 C -0.150113 14 C -0.352354 15 C -0.116942 16 H 0.201477 17 H 0.180525 18 C -0.209895 19 H 0.169390 20 H 0.164922 21 H 0.180117 22 H 0.180052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029648 4 C -0.067129 5 C 0.030004 7 C -0.044972 8 C 0.052448 12 C -0.067129 13 C 0.030005 14 C 0.029648 15 C 0.052448 18 C -0.044973 APT charges: 1 1 C 0.039540 2 H -0.031283 3 H -0.007011 4 C 0.041785 5 C -0.031728 6 H 0.031058 7 C 0.018823 8 C -0.080005 9 H 0.037486 10 H -0.016792 11 H -0.001872 12 C 0.041785 13 C -0.031728 14 C 0.039539 15 C -0.080005 16 H -0.031283 17 H -0.007011 18 C 0.018822 19 H 0.037486 20 H -0.001871 21 H 0.031057 22 H -0.016792 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001245 4 C 0.024994 5 C -0.000670 7 C 0.016951 8 C -0.042519 12 C 0.024994 13 C -0.000670 14 C 0.001245 15 C -0.042519 18 C 0.016950 Electronic spatial extent (au): = 1088.1984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2326 Z= 0.0000 Tot= 0.2326 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2181 YY= -57.2897 ZZ= -58.8698 XY= 0.0000 XZ= -3.0728 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7589 YY= 2.1695 ZZ= 0.5894 XY= 0.0000 XZ= -3.0728 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.4958 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.1874 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2941 YYZ= 0.0000 XYZ= -1.8937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -752.9229 YYYY= -385.4830 ZZZZ= -326.8644 XXXY= 0.0000 XXXZ= -17.2815 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -14.9693 ZZZY= 0.0000 XXYY= -187.0139 XXZZ= -185.1940 YYZZ= -118.4590 XXYZ= 0.0000 YYXZ= -1.0396 ZZXY= 0.0000 N-N= 5.345148556652D+02 E-N=-1.962864266801D+03 KE= 3.828211467547D+02 Exact polarizability: 110.615 0.000 87.979 -4.765 0.000 87.634 Approx polarizability: 199.312 0.000 137.384 -11.947 0.000 168.676 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 --- -366.4526 -0.0008 -0.0004 -0.0003 24.4887 34.9436 Low frequencies --- 45.2374 212.4314 236.3675 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.7009534 0.7464347 2.7131343 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 -- -366.4427 212.4261 236.3675 Red. masses -- 6.9855 3.2712 4.5802 Frc consts -- 0.5527 0.0870 0.1508 IR Inten -- 0.3677 0.0369 0.0967 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.01 -0.11 -0.11 0.05 0.00 -0.05 2 1 0.04 -0.18 0.03 0.03 -0.08 -0.19 0.02 0.21 -0.10 3 1 0.06 0.14 0.05 -0.05 -0.21 -0.16 -0.04 -0.12 -0.12 4 6 0.07 0.06 0.06 0.05 0.06 -0.06 0.05 -0.03 -0.02 5 6 0.28 0.09 0.12 0.00 0.13 0.04 0.15 0.04 0.02 6 1 -0.07 -0.02 -0.03 -0.04 0.24 0.03 0.02 0.02 -0.03 7 6 -0.31 0.07 -0.21 -0.09 -0.11 0.07 0.29 -0.03 0.12 8 6 -0.03 0.07 0.04 -0.07 0.04 0.14 0.15 0.01 0.06 9 1 0.01 0.08 0.06 -0.12 0.07 0.26 0.22 0.03 0.14 10 1 0.06 0.08 0.02 0.16 0.10 -0.12 0.04 0.00 -0.07 11 1 -0.32 0.05 -0.19 -0.16 -0.22 0.11 0.38 -0.03 0.19 12 6 0.07 -0.06 0.06 -0.05 0.06 0.06 -0.05 -0.03 0.02 13 6 0.28 -0.09 0.12 0.00 0.13 -0.04 -0.15 0.04 -0.02 14 6 0.01 -0.03 -0.01 0.01 -0.11 0.11 -0.05 0.00 0.05 15 6 -0.03 -0.07 0.04 0.07 0.04 -0.14 -0.15 0.01 -0.06 16 1 0.04 0.18 0.03 -0.03 -0.08 0.19 -0.02 0.21 0.10 17 1 0.06 -0.14 0.05 0.05 -0.21 0.16 0.04 -0.12 0.12 18 6 -0.31 -0.07 -0.21 0.09 -0.11 -0.07 -0.29 -0.03 -0.12 19 1 0.01 -0.08 0.06 0.12 0.07 -0.26 -0.22 0.03 -0.14 20 1 -0.32 -0.05 -0.19 0.16 -0.22 -0.11 -0.38 -0.03 -0.19 21 1 -0.07 0.02 -0.03 0.04 0.24 -0.03 -0.02 0.02 0.03 22 1 0.06 -0.08 0.02 -0.16 0.10 0.12 -0.04 0.00 0.07 4 5 6 A A A Frequencies -- 319.0814 399.1891 447.7831 Red. masses -- 2.9783 3.0187 2.4019 Frc consts -- 0.1787 0.2834 0.2837 IR Inten -- 0.1591 0.0000 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.11 -0.14 0.04 -0.04 0.06 -0.03 0.11 2 1 0.06 -0.05 0.29 -0.08 0.11 -0.18 0.01 -0.23 0.29 3 1 0.32 0.11 0.14 -0.29 0.01 -0.06 0.27 0.10 0.18 4 6 0.04 0.08 -0.04 -0.08 -0.03 0.01 0.01 0.00 0.02 5 6 -0.05 0.10 -0.03 -0.08 -0.08 0.02 0.13 0.03 0.08 6 1 -0.11 0.09 -0.06 0.01 -0.04 0.07 0.27 0.07 0.14 7 6 0.03 0.07 0.02 -0.08 0.03 0.01 -0.08 -0.01 -0.04 8 6 -0.15 0.05 -0.07 0.15 0.03 0.13 0.10 0.01 0.06 9 1 -0.33 0.03 -0.16 0.42 0.06 0.24 0.20 0.03 0.14 10 1 -0.04 0.11 -0.09 -0.11 -0.06 0.05 -0.02 0.02 -0.01 11 1 0.04 0.06 0.04 -0.02 0.05 0.03 -0.14 -0.01 -0.09 12 6 0.04 -0.08 -0.04 0.08 -0.03 -0.01 -0.01 0.00 -0.02 13 6 -0.05 -0.10 -0.03 0.08 -0.08 -0.02 -0.13 0.03 -0.08 14 6 0.13 -0.05 0.11 0.14 0.04 0.04 -0.06 -0.03 -0.11 15 6 -0.15 -0.05 -0.07 -0.15 0.03 -0.13 -0.10 0.01 -0.06 16 1 0.06 0.05 0.29 0.08 0.11 0.18 -0.01 -0.23 -0.29 17 1 0.32 -0.11 0.14 0.29 0.01 0.06 -0.27 0.10 -0.18 18 6 0.03 -0.07 0.02 0.08 0.03 -0.01 0.08 -0.01 0.04 19 1 -0.33 -0.03 -0.16 -0.42 0.06 -0.24 -0.20 0.03 -0.14 20 1 0.04 -0.06 0.04 0.02 0.05 -0.03 0.14 -0.01 0.09 21 1 -0.11 -0.09 -0.06 -0.01 -0.04 -0.07 -0.27 0.07 -0.14 22 1 -0.04 -0.11 -0.09 0.11 -0.06 -0.05 0.02 0.02 0.01 7 8 9 A A A Frequencies -- 448.5030 521.6961 642.8433 Red. masses -- 2.0851 3.5125 2.7287 Frc consts -- 0.2471 0.5632 0.6644 IR Inten -- 1.1592 0.0300 1.9756 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.09 -0.13 0.04 0.02 -0.08 -0.02 0.05 2 1 -0.08 -0.20 0.37 -0.05 0.18 -0.19 -0.17 0.04 0.18 3 1 0.31 0.08 0.15 -0.38 -0.02 0.00 0.05 -0.04 0.03 4 6 -0.08 -0.03 -0.10 0.00 -0.05 0.13 -0.11 0.01 -0.06 5 6 -0.02 -0.03 -0.05 0.15 0.03 0.17 0.17 0.03 0.05 6 1 -0.09 -0.01 -0.08 0.12 -0.05 0.16 0.49 0.10 0.18 7 6 -0.05 -0.02 -0.04 -0.02 0.02 0.06 0.06 -0.05 0.02 8 6 0.09 0.00 0.06 -0.10 -0.05 -0.02 -0.05 -0.08 -0.07 9 1 0.27 0.03 0.19 -0.25 -0.08 -0.14 -0.15 -0.08 -0.08 10 1 -0.12 -0.05 -0.07 -0.16 0.02 0.01 -0.10 0.03 -0.11 11 1 0.00 0.00 -0.02 -0.08 0.05 -0.01 0.07 0.00 -0.02 12 6 -0.08 0.03 -0.10 0.00 -0.05 -0.13 -0.11 -0.01 -0.06 13 6 -0.02 0.03 -0.05 -0.15 0.03 -0.17 0.17 -0.03 0.05 14 6 0.03 0.04 0.09 0.13 0.04 -0.02 -0.08 0.02 0.05 15 6 0.09 0.00 0.06 0.10 -0.05 0.02 -0.05 0.08 -0.07 16 1 -0.08 0.20 0.37 0.05 0.18 0.19 -0.17 -0.04 0.18 17 1 0.31 -0.08 0.15 0.38 -0.02 0.00 0.05 0.04 0.03 18 6 -0.05 0.02 -0.04 0.02 0.02 -0.06 0.06 0.05 0.02 19 1 0.27 -0.03 0.19 0.25 -0.08 0.14 -0.15 0.08 -0.08 20 1 0.00 0.00 -0.02 0.08 0.05 0.01 0.07 0.00 -0.02 21 1 -0.09 0.01 -0.08 -0.12 -0.05 -0.16 0.49 -0.10 0.18 22 1 -0.12 0.05 -0.07 0.16 0.02 -0.01 -0.10 -0.03 -0.11 10 11 12 A A A Frequencies -- 723.8153 736.2451 755.2949 Red. masses -- 1.2348 2.1085 1.4783 Frc consts -- 0.3812 0.6734 0.4969 IR Inten -- 14.4712 0.2250 31.8956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.13 0.03 -0.03 -0.03 -0.04 0.01 2 1 -0.05 0.06 0.00 0.23 0.05 -0.23 -0.01 -0.15 0.02 3 1 -0.06 -0.05 -0.01 -0.05 -0.04 -0.06 -0.01 0.08 0.07 4 6 -0.01 0.00 0.00 0.10 0.00 0.09 0.02 0.00 0.06 5 6 0.08 0.01 -0.02 -0.02 -0.05 0.03 -0.03 0.03 0.00 6 1 -0.50 -0.19 -0.25 -0.29 -0.13 -0.08 0.19 0.02 0.09 7 6 0.03 -0.02 0.00 -0.03 0.04 0.03 0.00 -0.03 -0.07 8 6 -0.02 -0.03 0.02 0.06 -0.01 0.05 -0.04 0.06 -0.05 9 1 -0.12 -0.03 0.01 -0.09 -0.07 -0.13 0.24 0.12 0.16 10 1 -0.01 0.01 -0.01 0.06 -0.01 0.11 0.07 0.02 0.03 11 1 0.30 0.02 0.17 -0.38 -0.01 -0.18 0.47 -0.02 0.27 12 6 -0.01 0.00 0.00 -0.10 0.00 -0.09 0.02 0.00 0.06 13 6 0.08 -0.01 -0.02 0.02 -0.05 -0.03 -0.03 -0.03 0.00 14 6 -0.03 0.01 0.01 -0.13 0.03 0.03 -0.03 0.04 0.01 15 6 -0.02 0.03 0.02 -0.06 -0.01 -0.05 -0.04 -0.06 -0.05 16 1 -0.05 -0.06 0.00 -0.23 0.05 0.23 -0.01 0.15 0.02 17 1 -0.06 0.05 -0.01 0.05 -0.04 0.06 -0.01 -0.08 0.07 18 6 0.03 0.02 0.00 0.03 0.04 -0.03 0.00 0.03 -0.07 19 1 -0.12 0.03 0.01 0.09 -0.07 0.13 0.24 -0.12 0.16 20 1 0.30 -0.02 0.17 0.38 -0.01 0.18 0.47 0.02 0.27 21 1 -0.50 0.19 -0.25 0.29 -0.13 0.08 0.19 -0.02 0.09 22 1 -0.01 -0.01 -0.01 -0.06 -0.01 -0.11 0.07 -0.02 0.03 13 14 15 A A A Frequencies -- 777.3609 792.3963 818.8864 Red. masses -- 2.1355 1.7259 3.0637 Frc consts -- 0.7603 0.6385 1.2104 IR Inten -- 0.0083 0.0000 0.2112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.04 0.08 -0.01 -0.04 -0.04 0.03 0.05 2 1 0.01 -0.21 -0.04 0.16 -0.07 -0.15 0.05 0.03 -0.10 3 1 -0.11 0.05 0.11 -0.02 0.03 -0.01 -0.07 -0.13 -0.04 4 6 0.06 0.04 0.13 0.05 -0.02 0.06 0.07 0.20 0.04 5 6 0.01 0.05 -0.03 -0.07 -0.03 0.07 0.02 -0.06 -0.10 6 1 -0.42 -0.20 -0.22 0.32 -0.01 0.23 0.43 0.05 0.08 7 6 -0.01 -0.05 -0.07 -0.02 0.02 -0.03 -0.02 -0.03 0.06 8 6 0.04 0.04 -0.03 -0.05 0.05 -0.03 0.01 -0.15 0.01 9 1 0.06 0.08 0.08 0.20 0.07 0.03 0.09 -0.13 0.11 10 1 0.05 0.07 0.08 0.05 -0.01 0.05 0.21 0.08 0.25 11 1 0.28 0.01 0.10 0.35 -0.05 0.29 0.11 0.13 0.03 12 6 -0.06 0.04 -0.13 -0.05 -0.02 -0.06 -0.07 0.20 -0.04 13 6 -0.01 0.05 0.03 0.07 -0.03 -0.07 -0.02 -0.06 0.10 14 6 0.08 -0.07 -0.04 -0.08 -0.01 0.04 0.04 0.03 -0.05 15 6 -0.04 0.04 0.03 0.05 0.05 0.03 -0.01 -0.15 -0.01 16 1 -0.01 -0.21 0.04 -0.16 -0.07 0.15 -0.05 0.03 0.10 17 1 0.11 0.05 -0.11 0.02 0.03 0.01 0.07 -0.13 0.04 18 6 0.01 -0.05 0.07 0.02 0.02 0.03 0.02 -0.03 -0.06 19 1 -0.06 0.08 -0.08 -0.20 0.07 -0.03 -0.09 -0.13 -0.11 20 1 -0.28 0.01 -0.10 -0.35 -0.05 -0.29 -0.11 0.13 -0.03 21 1 0.42 -0.20 0.22 -0.32 -0.01 -0.23 -0.43 0.05 -0.08 22 1 -0.05 0.07 -0.08 -0.05 -0.01 -0.05 -0.21 0.08 -0.25 16 17 18 A A A Frequencies -- 820.2828 868.0267 870.3374 Red. masses -- 2.7502 1.8969 3.7398 Frc consts -- 1.0903 0.8421 1.6691 IR Inten -- 21.6518 0.2819 10.2294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.11 0.05 0.01 0.06 -0.04 0.09 -0.08 -0.10 2 1 -0.08 -0.14 0.08 -0.02 -0.05 0.07 -0.02 -0.05 0.08 3 1 -0.05 -0.01 0.10 0.16 0.06 -0.04 0.21 -0.04 -0.08 4 6 -0.03 0.06 0.10 0.02 0.02 -0.09 -0.11 -0.08 -0.04 5 6 -0.02 0.09 -0.02 0.07 -0.05 0.05 -0.02 -0.07 0.23 6 1 -0.12 -0.08 -0.07 -0.37 -0.15 -0.13 -0.20 -0.33 0.15 7 6 0.09 -0.08 -0.06 -0.09 0.05 0.02 0.06 0.05 -0.03 8 6 0.10 0.10 -0.03 -0.02 -0.06 0.03 -0.02 0.12 -0.03 9 1 -0.31 0.08 -0.13 0.06 -0.09 -0.05 -0.01 0.04 -0.30 10 1 0.08 0.12 -0.01 0.06 0.02 -0.09 -0.01 -0.01 -0.16 11 1 -0.30 -0.09 -0.33 0.34 0.08 0.31 0.02 -0.13 0.08 12 6 -0.03 -0.06 0.10 -0.02 0.02 0.09 -0.11 0.08 -0.04 13 6 -0.02 -0.09 -0.02 -0.07 -0.05 -0.05 -0.02 0.07 0.23 14 6 -0.07 0.11 0.05 -0.01 0.06 0.04 0.09 0.08 -0.10 15 6 0.10 -0.10 -0.03 0.02 -0.06 -0.03 -0.02 -0.12 -0.03 16 1 -0.08 0.14 0.08 0.02 -0.05 -0.07 -0.02 0.05 0.08 17 1 -0.05 0.01 0.10 -0.16 0.06 0.04 0.21 0.04 -0.08 18 6 0.09 0.08 -0.06 0.09 0.05 -0.02 0.06 -0.05 -0.03 19 1 -0.31 -0.08 -0.13 -0.06 -0.09 0.05 -0.01 -0.04 -0.30 20 1 -0.30 0.09 -0.33 -0.34 0.08 -0.31 0.02 0.13 0.08 21 1 -0.12 0.08 -0.07 0.37 -0.15 0.13 -0.21 0.33 0.15 22 1 0.08 -0.12 -0.01 -0.06 0.02 0.09 -0.01 0.01 -0.16 19 20 21 A A A Frequencies -- 902.1275 933.2543 948.0883 Red. masses -- 2.5778 2.2831 2.5796 Frc consts -- 1.2360 1.1716 1.3662 IR Inten -- 0.8192 5.6101 2.2995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 -0.02 -0.11 -0.09 0.03 -0.08 -0.08 0.04 2 1 -0.09 -0.11 0.07 -0.10 -0.16 0.06 -0.09 -0.09 0.07 3 1 0.12 -0.20 -0.06 0.03 -0.14 0.01 -0.05 -0.05 0.07 4 6 -0.06 0.13 -0.03 0.10 0.02 -0.06 0.15 -0.10 -0.03 5 6 -0.03 -0.07 0.13 -0.03 -0.02 0.02 -0.04 0.02 -0.03 6 1 -0.01 -0.34 0.14 0.01 0.06 0.04 0.10 0.32 0.03 7 6 0.06 0.05 0.01 -0.04 0.12 0.04 -0.02 0.12 0.04 8 6 0.03 0.05 -0.03 0.05 -0.02 0.00 0.04 0.01 0.02 9 1 -0.02 -0.02 -0.27 -0.02 -0.10 -0.30 -0.09 -0.06 -0.23 10 1 0.25 0.18 -0.11 0.28 0.12 -0.23 0.33 -0.06 -0.11 11 1 -0.10 0.07 -0.12 0.15 0.33 0.03 0.08 0.29 -0.01 12 6 0.06 0.13 0.03 0.10 -0.02 -0.06 -0.15 -0.10 0.03 13 6 0.03 -0.07 -0.13 -0.03 0.02 0.02 0.04 0.02 0.03 14 6 0.04 -0.12 0.02 -0.11 0.09 0.03 0.08 -0.08 -0.04 15 6 -0.03 0.05 0.03 0.05 0.02 0.00 -0.04 0.01 -0.02 16 1 0.09 -0.11 -0.07 -0.10 0.16 0.06 0.09 -0.09 -0.07 17 1 -0.12 -0.20 0.06 0.03 0.14 0.01 0.05 -0.05 -0.07 18 6 -0.06 0.05 -0.01 -0.04 -0.12 0.04 0.02 0.12 -0.04 19 1 0.02 -0.02 0.27 -0.02 0.10 -0.30 0.09 -0.06 0.23 20 1 0.10 0.07 0.12 0.15 -0.33 0.03 -0.08 0.29 0.01 21 1 0.01 -0.34 -0.14 0.01 -0.06 0.04 -0.10 0.32 -0.03 22 1 -0.25 0.18 0.11 0.28 -0.12 -0.23 -0.33 -0.06 0.11 22 23 24 A A A Frequencies -- 953.1095 967.1031 971.5720 Red. masses -- 2.2994 1.3739 1.3889 Frc consts -- 1.2307 0.7571 0.7725 IR Inten -- 1.9604 1.5854 14.3902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 -0.01 -0.02 0.00 -0.01 -0.05 0.03 2 1 -0.14 0.14 0.13 -0.03 -0.01 0.04 -0.01 0.07 -0.02 3 1 -0.12 0.17 0.12 0.03 -0.01 0.00 -0.07 -0.13 -0.02 4 6 0.04 -0.21 -0.04 0.03 -0.02 0.00 0.01 0.01 -0.01 5 6 0.02 0.05 -0.01 0.01 0.00 0.00 0.02 0.01 0.01 6 1 -0.07 0.32 -0.04 -0.13 -0.04 -0.06 -0.14 -0.09 -0.06 7 6 0.03 0.03 -0.02 0.02 0.04 0.04 0.05 0.03 0.03 8 6 -0.03 0.06 0.02 -0.09 -0.01 -0.05 -0.08 0.00 -0.05 9 1 -0.13 0.06 0.01 0.54 0.08 0.28 0.46 0.09 0.28 10 1 0.28 -0.31 0.12 0.10 -0.03 0.01 0.08 0.03 -0.05 11 1 -0.06 -0.03 -0.04 -0.22 0.05 -0.15 -0.24 0.09 -0.22 12 6 0.04 0.21 -0.04 -0.03 -0.02 0.00 0.01 -0.01 -0.01 13 6 0.02 -0.05 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.01 14 6 -0.04 -0.01 0.02 0.01 -0.02 0.00 -0.01 0.05 0.03 15 6 -0.03 -0.06 0.02 0.09 -0.01 0.05 -0.08 0.00 -0.05 16 1 -0.14 -0.14 0.13 0.03 -0.01 -0.04 -0.01 -0.07 -0.02 17 1 -0.12 -0.17 0.12 -0.03 -0.01 0.00 -0.07 0.13 -0.02 18 6 0.03 -0.03 -0.02 -0.02 0.04 -0.04 0.05 -0.03 0.03 19 1 -0.13 -0.06 0.02 -0.54 0.08 -0.28 0.46 -0.09 0.28 20 1 -0.06 0.03 -0.04 0.22 0.05 0.15 -0.24 -0.09 -0.22 21 1 -0.07 -0.32 -0.04 0.13 -0.04 0.06 -0.14 0.09 -0.06 22 1 0.28 0.31 0.12 -0.10 -0.03 -0.01 0.08 -0.03 -0.05 25 26 27 A A A Frequencies -- 1002.3156 1005.8479 1029.9541 Red. masses -- 1.9352 1.8819 1.9504 Frc consts -- 1.1455 1.1218 1.2190 IR Inten -- 1.2440 0.6291 27.0227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.03 0.08 -0.10 0.07 0.01 0.04 0.12 2 1 -0.17 -0.01 0.21 0.21 0.09 -0.26 0.10 0.28 -0.18 3 1 0.06 0.41 0.14 -0.22 -0.37 -0.08 -0.40 0.05 0.13 4 6 0.09 0.01 -0.01 -0.07 -0.05 0.01 0.04 0.00 -0.08 5 6 -0.05 -0.04 0.06 0.02 0.03 -0.05 -0.04 -0.02 0.07 6 1 0.01 -0.03 0.08 0.10 0.08 -0.02 -0.01 -0.09 0.09 7 6 0.06 -0.08 -0.03 -0.04 0.06 0.00 -0.01 -0.07 -0.08 8 6 -0.01 0.00 0.02 0.02 0.03 -0.01 0.02 0.00 0.00 9 1 -0.06 -0.01 0.02 -0.10 0.03 -0.05 -0.03 0.00 0.01 10 1 0.32 0.03 -0.03 -0.21 -0.12 0.13 -0.01 0.14 -0.33 11 1 -0.12 -0.24 -0.04 0.11 0.18 0.02 0.06 -0.06 -0.05 12 6 -0.09 0.01 0.01 -0.07 0.05 0.01 0.04 0.00 -0.08 13 6 0.05 -0.04 -0.06 0.02 -0.03 -0.05 -0.04 0.02 0.07 14 6 0.06 0.10 0.03 0.08 0.10 0.07 0.01 -0.04 0.12 15 6 0.01 0.00 -0.02 0.02 -0.03 -0.01 0.02 0.00 0.00 16 1 0.17 -0.01 -0.21 0.21 -0.09 -0.26 0.10 -0.28 -0.18 17 1 -0.06 0.41 -0.14 -0.22 0.37 -0.08 -0.40 -0.05 0.13 18 6 -0.06 -0.08 0.03 -0.04 -0.06 0.00 -0.01 0.07 -0.08 19 1 0.06 -0.01 -0.02 -0.10 -0.03 -0.05 -0.03 0.00 0.01 20 1 0.12 -0.24 0.04 0.11 -0.18 0.02 0.06 0.06 -0.05 21 1 -0.01 -0.03 -0.08 0.10 -0.08 -0.02 -0.01 0.09 0.09 22 1 -0.32 0.03 0.03 -0.21 0.12 0.13 -0.01 -0.14 -0.33 28 29 30 A A A Frequencies -- 1046.9145 1113.8956 1119.9319 Red. masses -- 1.7920 1.3406 1.6017 Frc consts -- 1.1572 0.9801 1.1836 IR Inten -- 0.3220 4.0601 1.6232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.13 0.01 0.00 -0.01 0.01 0.00 -0.01 2 1 -0.10 -0.36 0.17 0.10 -0.16 -0.09 0.07 -0.09 -0.08 3 1 0.39 0.09 -0.08 -0.01 0.08 0.03 0.01 0.05 0.00 4 6 -0.02 0.00 0.09 -0.02 0.00 0.02 -0.02 0.03 0.01 5 6 0.01 0.00 -0.03 -0.02 0.05 0.06 -0.05 0.03 0.08 6 1 0.07 0.10 -0.01 -0.25 0.48 -0.01 -0.20 0.47 0.04 7 6 0.01 0.04 0.07 0.02 -0.02 -0.03 0.04 -0.03 -0.06 8 6 0.00 -0.01 0.01 0.01 -0.07 -0.02 0.01 -0.09 0.00 9 1 -0.01 -0.04 -0.11 0.20 -0.12 -0.17 0.15 -0.13 -0.09 10 1 -0.20 -0.08 0.22 -0.17 0.01 0.01 -0.15 0.09 -0.09 11 1 -0.06 -0.01 0.07 0.07 0.09 -0.09 0.12 0.21 -0.21 12 6 0.02 0.00 -0.09 -0.02 0.00 0.02 0.02 0.03 -0.01 13 6 -0.01 0.00 0.03 -0.02 -0.05 0.06 0.05 0.03 -0.08 14 6 0.04 0.00 0.13 0.01 0.00 -0.01 -0.01 0.00 0.01 15 6 0.00 -0.01 -0.01 0.01 0.07 -0.02 -0.01 -0.09 0.00 16 1 0.10 -0.36 -0.17 0.10 0.16 -0.09 -0.07 -0.09 0.08 17 1 -0.39 0.09 0.08 -0.01 -0.08 0.03 -0.01 0.05 0.00 18 6 -0.01 0.04 -0.07 0.02 0.02 -0.03 -0.04 -0.03 0.06 19 1 0.01 -0.04 0.11 0.20 0.12 -0.17 -0.15 -0.13 0.09 20 1 0.06 -0.01 -0.07 0.07 -0.09 -0.09 -0.12 0.21 0.21 21 1 -0.07 0.10 0.01 -0.25 -0.48 -0.01 0.20 0.47 -0.04 22 1 0.20 -0.08 -0.22 -0.17 -0.01 0.01 0.15 0.09 0.09 31 32 33 A A A Frequencies -- 1132.8600 1133.9070 1170.3235 Red. masses -- 1.2757 1.1383 1.1497 Frc consts -- 0.9646 0.8623 0.9278 IR Inten -- 0.8137 1.1837 0.5777 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.01 0.00 2 1 0.00 -0.02 0.01 -0.02 0.08 0.00 -0.05 0.13 0.03 3 1 0.10 -0.02 -0.05 -0.08 -0.02 0.03 0.00 -0.05 -0.02 4 6 0.00 0.00 0.01 -0.01 0.02 0.00 -0.05 0.00 0.00 5 6 -0.03 -0.01 0.03 0.01 0.01 0.00 0.02 -0.01 0.03 6 1 0.05 -0.03 0.06 -0.07 0.20 -0.03 -0.10 0.17 -0.02 7 6 0.04 0.01 -0.06 -0.02 -0.02 0.03 0.01 0.01 -0.04 8 6 -0.02 -0.03 0.05 0.02 0.01 -0.05 -0.01 0.01 0.01 9 1 -0.27 0.05 0.34 0.28 -0.09 -0.39 -0.09 0.02 0.05 10 1 0.00 0.00 0.00 0.03 -0.02 0.06 0.33 -0.28 0.48 11 1 0.17 0.40 -0.30 -0.12 -0.35 0.23 0.06 0.04 -0.03 12 6 0.00 0.00 0.01 0.01 0.02 0.00 0.05 0.00 0.00 13 6 -0.03 0.01 0.03 -0.01 0.01 0.00 -0.02 -0.01 -0.03 14 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.01 0.00 15 6 -0.02 0.03 0.05 -0.02 0.01 0.05 0.01 0.01 -0.01 16 1 0.00 0.02 0.01 0.02 0.08 0.00 0.05 0.13 -0.03 17 1 0.10 0.02 -0.05 0.08 -0.02 -0.03 0.00 -0.05 0.02 18 6 0.04 -0.01 -0.06 0.02 -0.02 -0.03 -0.01 0.01 0.04 19 1 -0.27 -0.05 0.34 -0.28 -0.09 0.39 0.09 0.02 -0.05 20 1 0.17 -0.40 -0.30 0.12 -0.35 -0.23 -0.06 0.04 0.03 21 1 0.05 0.03 0.06 0.07 0.20 0.03 0.10 0.17 0.02 22 1 0.00 0.00 0.00 -0.03 -0.02 -0.06 -0.33 -0.28 -0.48 34 35 36 A A A Frequencies -- 1187.5111 1223.0763 1248.5645 Red. masses -- 1.1597 1.1929 1.6642 Frc consts -- 0.9636 1.0514 1.5285 IR Inten -- 6.3333 0.4601 2.4381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.07 0.05 0.04 2 1 0.21 -0.44 -0.20 -0.24 0.38 0.24 -0.02 -0.09 0.00 3 1 -0.13 0.28 0.16 0.22 -0.34 -0.22 0.20 -0.34 -0.19 4 6 0.01 -0.03 -0.03 0.05 -0.01 0.05 0.09 0.00 -0.05 5 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.03 0.04 6 1 0.04 -0.17 -0.01 -0.02 0.01 0.02 -0.05 0.00 0.02 7 6 0.02 0.02 0.05 -0.03 -0.02 -0.03 0.01 -0.05 -0.01 8 6 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.07 -0.02 9 1 -0.06 0.03 0.06 0.03 0.01 0.01 0.00 0.06 -0.05 10 1 -0.22 -0.02 -0.07 -0.10 0.04 -0.04 -0.39 -0.19 0.26 11 1 -0.05 0.03 -0.01 0.05 0.01 -0.01 0.01 0.01 -0.05 12 6 0.01 0.03 -0.03 -0.05 -0.01 -0.05 0.09 0.00 -0.05 13 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 0.03 0.04 14 6 -0.02 0.00 0.00 0.00 0.02 0.01 -0.07 -0.05 0.04 15 6 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.07 -0.02 16 1 0.21 0.44 -0.20 0.24 0.38 -0.24 -0.02 0.09 0.00 17 1 -0.13 -0.28 0.16 -0.22 -0.34 0.22 0.20 0.34 -0.19 18 6 0.02 -0.02 0.05 0.03 -0.02 0.03 0.01 0.05 -0.01 19 1 -0.06 -0.03 0.06 -0.03 0.01 -0.01 0.00 -0.06 -0.05 20 1 -0.05 -0.03 -0.01 -0.05 0.01 0.01 0.01 -0.01 -0.05 21 1 0.04 0.17 -0.01 0.02 0.01 -0.02 -0.05 0.00 0.02 22 1 -0.22 0.02 -0.06 0.10 0.04 0.04 -0.39 0.19 0.26 37 38 39 A A A Frequencies -- 1257.8180 1304.8426 1335.8341 Red. masses -- 1.7970 1.3684 1.3575 Frc consts -- 1.6751 1.3727 1.4272 IR Inten -- 3.8218 6.8457 2.6342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.06 -0.01 0.08 0.04 0.02 -0.05 -0.02 2 1 0.16 -0.29 -0.16 0.22 -0.24 -0.20 -0.06 0.12 0.04 3 1 0.14 -0.27 -0.13 0.10 -0.14 -0.09 -0.14 0.23 0.14 4 6 0.08 0.01 -0.09 -0.07 0.01 -0.03 0.00 0.07 -0.06 5 6 -0.01 -0.03 0.04 -0.01 0.03 0.02 -0.01 0.03 0.01 6 1 -0.03 -0.01 0.03 -0.03 -0.08 0.01 0.04 -0.18 0.03 7 6 0.02 -0.05 0.00 -0.01 -0.04 0.01 0.00 -0.03 0.00 8 6 -0.01 0.07 -0.02 0.01 0.00 -0.02 -0.02 0.00 0.04 9 1 0.01 0.06 -0.06 0.02 0.00 -0.03 0.13 -0.08 -0.22 10 1 -0.30 -0.20 0.27 0.51 -0.09 0.14 0.03 -0.21 0.42 11 1 -0.01 0.02 -0.08 0.03 0.05 -0.04 0.06 0.15 -0.10 12 6 -0.08 0.01 0.09 -0.07 -0.01 -0.03 0.01 -0.07 -0.06 13 6 0.01 -0.03 -0.04 -0.01 -0.03 0.02 -0.01 -0.03 0.01 14 6 0.06 0.06 -0.06 -0.01 -0.08 0.04 0.02 0.05 -0.02 15 6 0.01 0.07 0.02 0.01 0.00 -0.02 -0.02 0.00 0.04 16 1 -0.16 -0.29 0.16 0.22 0.24 -0.20 -0.07 -0.13 0.04 17 1 -0.14 -0.27 0.13 0.10 0.14 -0.09 -0.15 -0.23 0.14 18 6 -0.02 -0.05 0.00 -0.01 0.04 0.01 0.00 0.03 0.00 19 1 -0.01 0.06 0.06 0.02 0.00 -0.03 0.13 0.08 -0.22 20 1 0.01 0.02 0.08 0.03 -0.05 -0.04 0.06 -0.15 -0.10 21 1 0.03 -0.01 -0.03 -0.03 0.08 0.01 0.04 0.19 0.03 22 1 0.30 -0.20 -0.27 0.51 0.09 0.14 0.03 0.21 0.42 40 41 42 A A A Frequencies -- 1335.8476 1344.5126 1353.7343 Red. masses -- 1.3234 2.0407 1.7440 Frc consts -- 1.3914 2.1735 1.8830 IR Inten -- 0.0679 4.5475 1.3776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.03 -0.02 -0.04 0.02 0.01 0.07 0.00 2 1 0.14 -0.20 -0.12 0.06 -0.08 -0.10 0.08 -0.10 -0.05 3 1 0.16 -0.24 -0.15 -0.07 0.03 0.07 0.09 -0.09 -0.09 4 6 -0.05 -0.03 0.04 -0.02 0.11 -0.05 -0.05 -0.06 0.02 5 6 0.01 -0.04 -0.01 0.02 -0.13 0.01 -0.03 0.10 -0.01 6 1 -0.06 0.22 -0.03 -0.05 0.36 0.00 0.08 -0.29 0.03 7 6 0.01 0.03 -0.01 0.06 0.08 -0.06 -0.03 -0.08 0.04 8 6 0.02 0.00 -0.03 -0.02 0.01 0.02 0.01 -0.01 0.00 9 1 -0.12 0.07 0.20 -0.17 0.07 0.21 0.17 -0.09 -0.27 10 1 0.30 0.13 -0.23 0.12 -0.06 0.25 0.35 -0.04 -0.02 11 1 -0.06 -0.18 0.10 -0.10 -0.32 0.14 0.08 0.25 -0.15 12 6 0.05 -0.03 -0.04 -0.02 -0.11 -0.05 0.05 -0.06 -0.02 13 6 -0.01 -0.04 0.01 0.02 0.13 0.01 0.03 0.10 0.01 14 6 0.02 0.06 -0.03 -0.02 0.04 0.02 -0.01 0.07 0.00 15 6 -0.02 0.00 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.00 16 1 -0.13 -0.20 0.12 0.06 0.08 -0.10 -0.08 -0.10 0.05 17 1 -0.15 -0.24 0.15 -0.07 -0.03 0.07 -0.09 -0.09 0.09 18 6 -0.01 0.03 0.01 0.06 -0.08 -0.06 0.03 -0.08 -0.04 19 1 0.12 0.07 -0.20 -0.17 -0.07 0.21 -0.17 -0.09 0.27 20 1 0.06 -0.18 -0.10 -0.10 0.32 0.14 -0.08 0.25 0.15 21 1 0.06 0.21 0.03 -0.05 -0.36 0.00 -0.08 -0.29 -0.03 22 1 -0.30 0.12 0.22 0.12 0.06 0.25 -0.35 -0.04 0.02 43 44 45 A A A Frequencies -- 1453.9164 1469.1779 1469.4343 Red. masses -- 2.5438 2.6369 2.5455 Frc consts -- 3.1681 3.3535 3.2384 IR Inten -- 15.7592 4.6471 1.8079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.08 -0.07 -0.10 -0.01 0.04 0.03 0.02 -0.08 -0.03 3 1 0.11 -0.12 -0.06 -0.09 0.14 0.06 0.03 -0.12 -0.05 4 6 -0.02 -0.01 0.04 -0.03 0.02 0.01 0.01 -0.01 -0.04 5 6 0.03 -0.05 -0.08 0.06 -0.15 -0.02 -0.07 0.15 0.04 6 1 0.15 -0.01 -0.04 -0.08 0.36 -0.09 0.05 -0.36 0.09 7 6 0.07 0.00 -0.08 -0.05 -0.11 0.10 0.04 0.11 -0.08 8 6 -0.11 0.04 0.18 -0.02 0.13 -0.04 0.04 -0.14 0.01 9 1 0.25 -0.14 -0.45 0.01 0.15 -0.08 -0.04 -0.12 0.14 10 1 0.02 0.12 -0.20 0.10 0.09 -0.11 -0.05 -0.13 0.16 11 1 0.00 -0.03 -0.13 0.09 0.38 -0.18 -0.10 -0.37 0.19 12 6 -0.02 0.01 0.04 -0.03 -0.02 0.01 -0.01 -0.01 0.04 13 6 0.03 0.05 -0.08 0.06 0.15 -0.02 0.07 0.15 -0.04 14 6 -0.03 -0.02 0.02 0.03 0.00 -0.02 0.02 0.00 -0.02 15 6 -0.11 -0.04 0.18 -0.02 -0.13 -0.04 -0.04 -0.14 -0.01 16 1 0.08 0.07 -0.10 -0.01 -0.04 0.03 -0.02 -0.08 0.03 17 1 0.11 0.12 -0.06 -0.09 -0.14 0.06 -0.03 -0.12 0.05 18 6 0.07 0.00 -0.08 -0.05 0.11 0.10 -0.04 0.11 0.08 19 1 0.25 0.14 -0.45 0.01 -0.15 -0.08 0.04 -0.12 -0.14 20 1 0.00 0.03 -0.13 0.09 -0.38 -0.18 0.10 -0.37 -0.19 21 1 0.15 0.01 -0.04 -0.08 -0.36 -0.09 -0.05 -0.36 -0.09 22 1 0.02 -0.12 -0.20 0.10 -0.09 -0.11 0.05 -0.13 -0.16 46 47 48 A A A Frequencies -- 1503.7824 1545.6193 1547.1909 Red. masses -- 3.1913 1.0920 1.1428 Frc consts -- 4.2520 1.5371 1.6118 IR Inten -- 0.0383 2.3001 2.4109 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.03 -0.04 -0.04 0.02 -0.04 -0.04 0.02 2 1 -0.09 -0.08 0.21 0.11 0.30 -0.36 0.10 0.30 -0.36 3 1 -0.26 0.06 0.02 0.45 0.20 0.12 0.44 0.22 0.12 4 6 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.06 0.03 0.07 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 -0.09 0.07 0.08 -0.01 0.00 -0.01 0.00 0.00 0.01 7 6 -0.06 -0.04 0.13 -0.01 0.00 0.01 -0.02 -0.01 0.02 8 6 0.13 -0.03 -0.21 0.01 0.00 -0.01 0.02 0.00 -0.04 9 1 -0.23 0.15 0.38 -0.01 0.01 0.01 -0.03 0.02 0.05 10 1 -0.02 -0.07 0.10 -0.02 0.00 -0.01 0.01 -0.02 0.01 11 1 -0.02 0.12 0.06 -0.01 0.01 0.01 -0.01 0.02 0.02 12 6 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.06 0.03 -0.07 0.00 0.00 0.00 0.01 0.01 -0.01 14 6 -0.04 0.01 0.03 -0.04 0.04 0.02 0.04 -0.04 -0.02 15 6 -0.13 -0.03 0.21 0.01 0.00 -0.01 -0.02 0.00 0.04 16 1 0.09 -0.08 -0.21 0.11 -0.30 -0.36 -0.10 0.30 0.36 17 1 0.26 0.06 -0.02 0.45 -0.20 0.12 -0.44 0.22 -0.12 18 6 0.06 -0.04 -0.13 -0.01 0.00 0.01 0.02 -0.01 -0.02 19 1 0.23 0.15 -0.38 -0.01 -0.01 0.01 0.03 0.02 -0.05 20 1 0.02 0.12 -0.06 -0.01 -0.01 0.01 0.01 0.02 -0.02 21 1 0.09 0.07 -0.08 -0.01 0.00 -0.01 0.00 0.00 -0.01 22 1 0.02 -0.07 -0.10 -0.02 0.00 -0.01 -0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 3036.8938 3037.0088 3103.6450 Red. masses -- 1.0644 1.0645 1.0963 Frc consts -- 5.7838 5.7847 6.2217 IR Inten -- 79.6351 13.3031 7.6331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 0.02 -0.06 2 1 0.56 0.15 0.33 0.56 0.15 0.33 0.19 0.06 0.10 3 1 -0.02 0.10 -0.20 -0.02 0.10 -0.20 0.02 -0.33 0.58 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 -0.02 0.00 -0.05 -0.03 0.00 0.07 0.04 11 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.02 -0.01 0.04 -0.02 0.01 0.02 0.02 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.56 -0.15 0.33 -0.56 0.15 -0.33 -0.19 0.06 -0.10 17 1 -0.02 -0.10 -0.20 0.02 0.10 0.20 -0.02 -0.33 -0.58 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.04 -0.02 0.00 -0.05 0.03 0.00 0.07 -0.04 52 53 54 A A A Frequencies -- 3104.7022 3121.7253 3132.9498 Red. masses -- 1.0958 1.0871 1.0872 Frc consts -- 6.2231 6.2415 6.2875 IR Inten -- 25.8468 13.2585 45.0717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 -0.01 0.00 -0.01 0.00 0.00 0.01 2 1 0.18 0.06 0.09 0.06 0.01 0.03 0.02 0.01 0.01 3 1 0.02 -0.33 0.58 0.00 -0.03 0.05 0.00 0.05 -0.09 4 6 0.00 0.01 0.00 0.00 -0.05 -0.03 0.00 -0.05 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 -0.03 0.02 0.00 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.07 -0.04 0.00 0.60 0.35 0.00 0.60 0.35 11 1 0.02 -0.02 -0.02 0.00 0.00 0.01 -0.01 0.01 0.01 12 6 0.00 -0.01 0.00 0.00 0.05 -0.03 0.00 -0.05 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.02 -0.06 -0.01 0.00 -0.01 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.18 -0.06 0.09 0.06 -0.01 0.03 -0.02 0.01 -0.01 17 1 0.02 0.33 0.58 0.00 0.03 0.05 0.00 0.05 0.09 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.02 -0.02 0.00 0.00 0.01 0.01 0.01 -0.01 21 1 0.00 0.00 0.00 0.01 0.00 -0.03 -0.02 0.00 0.04 22 1 0.00 0.07 -0.04 0.00 -0.60 0.35 0.00 0.60 -0.35 55 56 57 A A A Frequencies -- 3209.4438 3211.3562 3233.1209 Red. masses -- 1.0869 1.0872 1.0961 Frc consts -- 6.5963 6.6061 6.7507 IR Inten -- 11.6068 4.1498 13.8804 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 -0.05 0.00 0.12 -0.04 0.00 0.10 0.07 0.00 -0.17 7 6 -0.01 0.02 0.02 -0.02 0.02 0.02 -0.03 0.03 0.04 8 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.03 -0.01 9 1 0.00 0.57 -0.17 0.00 0.56 -0.16 0.00 -0.30 0.09 10 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.18 -0.19 -0.24 0.19 -0.21 -0.26 0.30 -0.33 -0.41 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.03 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.02 -0.02 18 6 -0.01 -0.02 0.02 0.02 0.02 -0.02 -0.03 -0.03 0.04 19 1 0.00 -0.57 -0.17 0.00 0.56 0.16 0.00 0.30 0.09 20 1 0.18 0.19 -0.24 -0.19 -0.21 0.26 0.30 0.33 -0.41 21 1 -0.05 0.00 0.12 0.04 0.00 -0.10 0.06 0.00 -0.17 22 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3233.2100 3258.4134 3260.8632 Red. masses -- 1.0962 1.0976 1.0993 Frc consts -- 6.7513 6.8664 6.8869 IR Inten -- 17.1815 7.0874 2.9843 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.02 0.02 0.00 -0.06 0.02 0.00 -0.05 6 1 -0.09 -0.01 0.21 -0.25 -0.01 0.62 -0.25 -0.01 0.61 7 6 0.03 -0.03 -0.04 0.00 0.00 0.01 -0.01 0.01 0.01 8 6 0.00 -0.03 0.01 0.00 0.02 0.00 0.00 0.02 0.00 9 1 0.00 0.33 -0.10 0.00 -0.19 0.05 0.00 -0.20 0.06 10 1 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 11 1 -0.28 0.31 0.39 0.05 -0.05 -0.06 0.07 -0.07 -0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.02 0.02 0.00 -0.06 -0.02 0.00 0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.02 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 18 6 -0.03 -0.03 0.04 0.00 0.00 0.01 0.01 0.01 -0.01 19 1 0.00 0.33 0.10 0.00 0.19 0.05 0.00 -0.20 -0.06 20 1 0.29 0.31 -0.39 0.05 0.05 -0.06 -0.07 -0.07 0.09 21 1 0.09 -0.01 -0.21 -0.25 0.01 0.62 0.25 -0.01 -0.61 22 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 132.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 758.609961190.179101268.48544 X 0.99941 0.00000 -0.03427 Y 0.00000 1.00000 0.00000 Z 0.03427 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11417 0.07277 0.06828 Rotational constants (GHZ): 2.37901 1.51636 1.42275 1 imaginary frequencies ignored. Zero-point vibrational energy 504500.7 (Joules/Mol) 120.57857 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 305.63 340.08 459.09 574.34 644.26 (Kelvin) 645.29 750.60 924.91 1041.41 1059.29 1086.70 1118.45 1140.08 1178.19 1180.20 1248.90 1252.22 1297.96 1342.74 1364.09 1371.31 1391.44 1397.87 1442.11 1447.19 1481.87 1506.27 1602.65 1611.33 1629.93 1631.44 1683.83 1708.56 1759.73 1796.40 1809.72 1877.38 1921.96 1921.98 1934.45 1947.72 2091.86 2113.82 2114.19 2163.60 2223.80 2226.06 4369.41 4369.57 4465.45 4466.97 4491.46 4507.61 4617.67 4620.42 4651.73 4651.86 4688.12 4691.65 Zero-point correction= 0.192154 (Hartree/Particle) Thermal correction to Energy= 0.199003 Thermal correction to Enthalpy= 0.199947 Thermal correction to Gibbs Free Energy= 0.161278 Sum of electronic and zero-point Energies= -385.876656 Sum of electronic and thermal Energies= -385.869807 Sum of electronic and thermal Enthalpies= -385.868863 Sum of electronic and thermal Free Energies= -385.907532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.876 30.696 81.386 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.548 Rotational 0.889 2.981 28.528 Vibrational 123.099 24.734 12.310 Vibration 1 0.643 1.822 2.023 Vibration 2 0.655 1.785 1.830 Vibration 3 0.705 1.637 1.315 Vibration 4 0.765 1.472 0.966 Vibration 5 0.807 1.366 0.803 Vibration 6 0.808 1.364 0.800 Vibration 7 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.656665D-74 -74.182656 -170.811878 Total V=0 0.159200D+15 14.201942 32.701180 Vib (Bot) 0.287250D-87 -87.541740 -201.572305 Vib (Bot) 1 0.934076D+00 -0.029618 -0.068197 Vib (Bot) 2 0.830924D+00 -0.080439 -0.185217 Vib (Bot) 3 0.589460D+00 -0.229546 -0.528549 Vib (Bot) 4 0.446761D+00 -0.349925 -0.805731 Vib (Bot) 5 0.383658D+00 -0.416056 -0.958005 Vib (Bot) 6 0.382819D+00 -0.417006 -0.960193 Vib (Bot) 7 0.308921D+00 -0.510153 -1.174671 Vib (V=0) 0.696399D+01 0.842858 1.940753 Vib (V=0) 1 0.155948D+01 0.192980 0.444353 Vib (V=0) 2 0.146976D+01 0.167246 0.385099 Vib (V=0) 3 0.127296D+01 0.104814 0.241343 Vib (V=0) 4 0.117052D+01 0.068378 0.157447 Vib (V=0) 5 0.113023D+01 0.053168 0.122424 Vib (V=0) 6 0.112972D+01 0.052972 0.121972 Vib (V=0) 7 0.108773D+01 0.036523 0.084097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596732D+08 7.775779 17.904394 Rotational 0.383093D+06 5.583305 12.856034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028349 0.000008249 -0.000007038 2 1 0.000003094 0.000005876 0.000002363 3 1 -0.000000324 -0.000006365 0.000007240 4 6 0.000019925 -0.000008039 0.000003314 5 6 0.000026779 0.000031428 0.000042965 6 1 -0.000013328 0.000005024 0.000003706 7 6 -0.000025305 -0.000016462 0.000021928 8 6 -0.000015047 -0.000007863 0.000018261 9 1 -0.000013726 -0.000003968 -0.000002680 10 1 -0.000001723 -0.000007282 0.000017365 11 1 0.000026159 -0.000000612 0.000021455 12 6 -0.000019892 -0.000008007 -0.000003308 13 6 -0.000026842 0.000031450 -0.000042960 14 6 0.000028297 0.000008244 0.000007089 15 6 0.000015036 -0.000007888 -0.000018205 16 1 -0.000003073 0.000005884 -0.000002358 17 1 0.000000320 -0.000006363 -0.000007274 18 6 0.000025271 -0.000016526 -0.000021850 19 1 0.000013739 -0.000003969 0.000002660 20 1 -0.000026110 -0.000000560 -0.000021524 21 1 0.000013362 0.000005021 -0.000003767 22 1 0.000001736 -0.000007274 -0.000017380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042965 RMS 0.000016543 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050137 RMS 0.000016744 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 --- -0.05500 0.00864 0.01182 0.01219 0.01300 Eigenvalues --- 0.01497 0.01914 0.01960 0.02101 0.02516 Eigenvalues --- 0.02930 0.03162 0.04144 0.04224 0.04679 Eigenvalues --- 0.04727 0.04861 0.05799 0.06400 0.06590 Eigenvalues --- 0.06787 0.07161 0.07594 0.08079 0.09307 Eigenvalues --- 0.09372 0.10488 0.10508 0.11038 0.11164 Eigenvalues --- 0.12712 0.12816 0.16393 0.19329 0.19781 Eigenvalues --- 0.23095 0.23248 0.24472 0.24676 0.27300 Eigenvalues --- 0.28444 0.31110 0.31214 0.32964 0.33013 Eigenvalues --- 0.34305 0.34313 0.34588 0.34762 0.36628 Eigenvalues --- 0.36685 0.36885 0.36894 0.37322 0.37426 Eigenvalues --- 0.38732 0.40785 0.45577 0.46157 0.60448 Eigenvectors required to have negative eigenvalues: D39 D21 D56 D33 A23 1 -0.27919 0.27919 -0.22495 0.22495 0.18592 A9 D57 D34 D7 D50 1 -0.18592 -0.16010 0.16010 -0.15609 0.15609 Angle between quadratic step and forces= 65.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054653 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07682 0.00000 0.00000 -0.00002 -0.00002 2.07680 R2 2.06756 0.00000 0.00000 0.00001 0.00001 2.06757 R3 2.93317 0.00002 0.00000 0.00006 0.00006 2.93324 R4 2.87318 -0.00002 0.00000 -0.00001 -0.00001 2.87317 R5 2.86218 0.00000 0.00000 0.00017 0.00017 2.86235 R6 2.06212 0.00000 0.00000 0.00000 0.00000 2.06211 R7 3.04681 -0.00004 0.00000 -0.00037 -0.00037 3.04644 R8 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R9 2.64075 0.00002 0.00000 0.00001 0.00001 2.64075 R10 2.63222 0.00000 0.00000 0.00005 0.00005 2.63227 R11 2.04490 0.00000 0.00000 -0.00001 -0.00001 2.04489 R12 2.04557 0.00000 0.00000 0.00000 0.00000 2.04558 R13 2.86218 0.00000 0.00000 0.00017 0.00017 2.86235 R14 2.93317 0.00002 0.00000 0.00006 0.00006 2.93324 R15 2.06212 0.00000 0.00000 0.00000 0.00000 2.06211 R16 2.64075 0.00002 0.00000 0.00001 0.00001 2.64075 R17 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 R18 2.07682 0.00000 0.00000 -0.00002 -0.00002 2.07680 R19 2.06756 0.00000 0.00000 0.00001 0.00001 2.06757 R20 2.87318 -0.00002 0.00000 -0.00001 -0.00001 2.87317 R21 2.63222 0.00000 0.00000 0.00005 0.00005 2.63227 R22 2.04557 0.00000 0.00000 0.00000 0.00000 2.04558 R23 2.04490 0.00000 0.00000 -0.00001 -0.00001 2.04489 A1 1.90532 0.00000 0.00000 0.00007 0.00007 1.90539 A2 1.93986 -0.00001 0.00000 -0.00006 -0.00006 1.93980 A3 1.93039 0.00001 0.00000 -0.00009 -0.00009 1.93031 A4 1.96172 0.00000 0.00000 0.00003 0.00003 1.96175 A5 2.00325 -0.00002 0.00000 0.00009 0.00009 2.00335 A6 1.71784 0.00002 0.00000 -0.00007 -0.00007 1.71777 A7 1.81176 -0.00001 0.00000 -0.00008 -0.00008 1.81168 A8 2.02818 -0.00002 0.00000 -0.00008 -0.00008 2.02810 A9 1.80780 0.00004 0.00000 0.00003 0.00003 1.80783 A10 2.01371 0.00004 0.00000 0.00012 0.00012 2.01383 A11 1.87256 -0.00004 0.00000 -0.00006 -0.00006 1.87250 A12 1.91283 0.00000 0.00000 0.00005 0.00005 1.91288 A13 2.17398 0.00001 0.00000 -0.00002 -0.00002 2.17396 A14 1.87412 -0.00001 0.00000 -0.00006 -0.00006 1.87406 A15 2.21147 0.00000 0.00000 -0.00009 -0.00009 2.21138 A16 1.88181 -0.00001 0.00000 -0.00013 -0.00013 1.88167 A17 2.15251 0.00000 0.00000 0.00009 0.00009 2.15260 A18 2.18393 0.00001 0.00000 0.00007 0.00007 2.18400 A19 1.91586 0.00001 0.00000 -0.00002 -0.00002 1.91584 A20 2.16851 -0.00001 0.00000 -0.00003 -0.00003 2.16848 A21 2.17985 0.00000 0.00000 0.00003 0.00003 2.17988 A22 1.87256 -0.00004 0.00000 -0.00006 -0.00006 1.87250 A23 1.80780 0.00004 0.00000 0.00003 0.00003 1.80783 A24 1.91283 0.00000 0.00000 0.00005 0.00005 1.91288 A25 1.81176 -0.00001 0.00000 -0.00008 -0.00008 1.81168 A26 2.01371 0.00004 0.00000 0.00012 0.00012 2.01383 A27 2.02818 -0.00002 0.00000 -0.00008 -0.00008 2.02810 A28 1.87412 -0.00001 0.00000 -0.00006 -0.00006 1.87406 A29 2.17398 0.00001 0.00000 -0.00002 -0.00002 2.17396 A30 2.21147 0.00000 0.00000 -0.00009 -0.00009 2.21138 A31 1.93986 -0.00001 0.00000 -0.00006 -0.00006 1.93980 A32 1.96172 0.00000 0.00000 0.00003 0.00003 1.96175 A33 1.71784 0.00002 0.00000 -0.00007 -0.00007 1.71777 A34 1.90532 0.00000 0.00000 0.00007 0.00007 1.90539 A35 1.93039 0.00001 0.00000 -0.00009 -0.00009 1.93031 A36 2.00325 -0.00002 0.00000 0.00009 0.00009 2.00335 A37 1.91586 0.00001 0.00000 -0.00002 -0.00002 1.91584 A38 2.16851 -0.00001 0.00000 -0.00003 -0.00003 2.16848 A39 2.17985 0.00000 0.00000 0.00003 0.00003 2.17988 A40 1.88181 -0.00001 0.00000 -0.00013 -0.00013 1.88167 A41 2.15251 0.00000 0.00000 0.00009 0.00009 2.15260 A42 2.18393 0.00001 0.00000 0.00007 0.00007 2.18400 D1 1.47837 0.00001 0.00000 -0.00047 -0.00047 1.47790 D2 -0.75208 -0.00001 0.00000 -0.00050 -0.00050 -0.75258 D3 -2.85049 -0.00002 0.00000 -0.00055 -0.00055 -2.85103 D4 -2.66340 0.00001 0.00000 -0.00040 -0.00040 -2.66380 D5 1.38934 -0.00001 0.00000 -0.00043 -0.00043 1.38890 D6 -0.70907 -0.00003 0.00000 -0.00047 -0.00047 -0.70954 D7 -0.54658 0.00000 0.00000 -0.00032 -0.00032 -0.54690 D8 -2.77703 -0.00002 0.00000 -0.00035 -0.00035 -2.77738 D9 1.40775 -0.00004 0.00000 -0.00039 -0.00039 1.40735 D10 -1.41962 0.00000 0.00000 0.00068 0.00068 -1.41894 D11 1.35887 0.00001 0.00000 0.00076 0.00076 1.35963 D12 2.69856 0.00000 0.00000 0.00058 0.00058 2.69914 D13 -0.80613 0.00001 0.00000 0.00066 0.00066 -0.80547 D14 0.61266 0.00000 0.00000 0.00055 0.00055 0.61321 D15 -2.89203 0.00001 0.00000 0.00063 0.00063 -2.89140 D16 -2.59266 0.00001 0.00000 0.00077 0.00077 -2.59190 D17 0.32994 -0.00001 0.00000 -0.00001 -0.00001 0.32993 D18 -0.35328 -0.00001 0.00000 0.00068 0.00068 -0.35260 D19 2.56932 -0.00002 0.00000 -0.00010 -0.00010 2.56922 D20 1.78373 -0.00001 0.00000 0.00079 0.00079 1.78452 D21 -1.57685 -0.00003 0.00000 0.00001 0.00001 -1.57684 D22 -0.85829 -0.00004 0.00000 -0.00057 -0.00057 -0.85885 D23 -2.76782 -0.00003 0.00000 -0.00047 -0.00047 -2.76830 D24 1.34020 -0.00002 0.00000 -0.00042 -0.00042 1.33978 D25 1.05125 -0.00005 0.00000 -0.00066 -0.00066 1.05059 D26 -0.85829 -0.00004 0.00000 -0.00057 -0.00057 -0.85885 D27 -3.03344 -0.00003 0.00000 -0.00052 -0.00052 -3.03396 D28 -3.03344 -0.00003 0.00000 -0.00052 -0.00052 -3.03396 D29 1.34020 -0.00002 0.00000 -0.00042 -0.00042 1.33978 D30 -0.83495 -0.00001 0.00000 -0.00037 -0.00037 -0.83533 D31 0.06245 0.00000 0.00000 0.00036 0.00036 0.06281 D32 3.00439 0.00001 0.00000 0.00025 0.00025 3.00465 D33 2.97898 -0.00001 0.00000 -0.00043 -0.00043 2.97856 D34 -0.36226 0.00000 0.00000 -0.00054 -0.00054 -0.36280 D35 -0.44743 0.00000 0.00000 -0.00059 -0.00059 -0.44802 D36 2.89540 -0.00001 0.00000 -0.00047 -0.00047 2.89493 D37 3.06549 -0.00001 0.00000 -0.00068 -0.00068 3.06481 D38 0.12513 -0.00001 0.00000 -0.00056 -0.00056 0.12457 D39 -1.57685 -0.00003 0.00000 0.00001 0.00001 -1.57684 D40 1.78373 -0.00001 0.00000 0.00079 0.00079 1.78452 D41 0.32994 -0.00001 0.00000 -0.00001 -0.00001 0.32993 D42 -2.59266 0.00001 0.00000 0.00077 0.00077 -2.59190 D43 2.56932 -0.00002 0.00000 -0.00010 -0.00010 2.56922 D44 -0.35328 -0.00001 0.00000 0.00068 0.00068 -0.35260 D45 -2.85048 -0.00002 0.00000 -0.00055 -0.00055 -2.85103 D46 -0.70907 -0.00003 0.00000 -0.00047 -0.00047 -0.70954 D47 1.40775 -0.00004 0.00000 -0.00039 -0.00039 1.40735 D48 1.47837 0.00001 0.00000 -0.00047 -0.00047 1.47790 D49 -2.66340 0.00001 0.00000 -0.00040 -0.00040 -2.66380 D50 -0.54658 0.00000 0.00000 -0.00032 -0.00032 -0.54690 D51 -0.75208 -0.00001 0.00000 -0.00050 -0.00050 -0.75258 D52 1.38934 -0.00001 0.00000 -0.00043 -0.00043 1.38890 D53 -2.77703 -0.00002 0.00000 -0.00035 -0.00035 -2.77738 D54 0.06245 0.00000 0.00000 0.00036 0.00036 0.06281 D55 3.00439 0.00001 0.00000 0.00025 0.00025 3.00465 D56 2.97898 -0.00001 0.00000 -0.00043 -0.00043 2.97856 D57 -0.36226 0.00000 0.00000 -0.00054 -0.00054 -0.36280 D58 0.61266 0.00000 0.00000 0.00055 0.00055 0.61321 D59 -2.89203 0.00001 0.00000 0.00063 0.00063 -2.89140 D60 -1.41962 0.00000 0.00000 0.00068 0.00068 -1.41894 D61 1.35887 0.00001 0.00000 0.00076 0.00076 1.35963 D62 2.69856 0.00000 0.00000 0.00058 0.00058 2.69914 D63 -0.80613 0.00001 0.00000 0.00066 0.00066 -0.80547 D64 -0.44743 0.00000 0.00000 -0.00059 -0.00059 -0.44802 D65 3.06549 -0.00001 0.00000 -0.00068 -0.00068 3.06481 D66 2.89540 -0.00001 0.00000 -0.00047 -0.00047 2.89493 D67 0.12513 -0.00001 0.00000 -0.00056 -0.00056 0.12457 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001588 0.001800 YES RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-1.738765D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.099 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0941 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5522 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5204 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R6 R(4,10) 1.0912 -DE/DX = 0.0 ! ! R7 R(4,12) 1.6123 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0797 -DE/DX = 0.0 ! ! R9 R(5,8) 1.3974 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(7,11) 1.0821 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R13 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5522 -DE/DX = 0.0 ! ! R15 R(12,22) 1.0912 -DE/DX = 0.0 ! ! R16 R(13,15) 1.3974 -DE/DX = 0.0 ! ! R17 R(13,21) 1.0797 -DE/DX = 0.0 ! ! R18 R(14,16) 1.099 -DE/DX = 0.0 ! ! R19 R(14,17) 1.0941 -DE/DX = 0.0 ! ! R20 R(14,18) 1.5204 -DE/DX = 0.0 ! ! R21 R(15,18) 1.3929 -DE/DX = 0.0 ! ! R22 R(15,19) 1.0825 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1669 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.1456 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.6033 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.3981 -DE/DX = 0.0 ! ! A5 A(3,1,7) 114.778 -DE/DX = 0.0 ! ! A6 A(4,1,7) 98.4252 -DE/DX = 0.0 ! ! A7 A(1,4,5) 103.8061 -DE/DX = 0.0 ! ! A8 A(1,4,10) 116.2064 -DE/DX = 0.0 ! ! A9 A(1,4,12) 103.5792 -DE/DX = 0.0 ! ! A10 A(5,4,10) 115.3773 -DE/DX = 0.0 ! ! A11 A(5,4,12) 107.2896 -DE/DX = 0.0 ! ! A12 A(10,4,12) 109.5973 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.5598 -DE/DX = 0.0 ! ! A14 A(4,5,8) 107.379 -DE/DX = 0.0 ! ! A15 A(6,5,8) 126.7077 -DE/DX = 0.0 ! ! A16 A(1,7,8) 107.8195 -DE/DX = 0.0 ! ! A17 A(1,7,11) 123.3298 -DE/DX = 0.0 ! ! A18 A(8,7,11) 125.1298 -DE/DX = 0.0 ! ! A19 A(5,8,7) 109.7706 -DE/DX = 0.0 ! ! A20 A(5,8,9) 124.2465 -DE/DX = 0.0 ! ! A21 A(7,8,9) 124.8962 -DE/DX = 0.0 ! ! A22 A(4,12,13) 107.2896 -DE/DX = 0.0 ! ! A23 A(4,12,14) 103.5792 -DE/DX = 0.0 ! ! A24 A(4,12,22) 109.5973 -DE/DX = 0.0 ! ! A25 A(13,12,14) 103.8061 -DE/DX = 0.0 ! ! A26 A(13,12,22) 115.3773 -DE/DX = 0.0 ! ! A27 A(14,12,22) 116.2064 -DE/DX = 0.0 ! ! A28 A(12,13,15) 107.379 -DE/DX = 0.0 ! ! A29 A(12,13,21) 124.5598 -DE/DX = 0.0 ! ! A30 A(15,13,21) 126.7077 -DE/DX = 0.0 ! ! A31 A(12,14,16) 111.1456 -DE/DX = 0.0 ! ! A32 A(12,14,17) 112.3981 -DE/DX = 0.0 ! ! A33 A(12,14,18) 98.4252 -DE/DX = 0.0 ! ! A34 A(16,14,17) 109.1669 -DE/DX = 0.0 ! ! A35 A(16,14,18) 110.6033 -DE/DX = 0.0 ! ! A36 A(17,14,18) 114.778 -DE/DX = 0.0 ! ! A37 A(13,15,18) 109.7706 -DE/DX = 0.0 ! ! A38 A(13,15,19) 124.2465 -DE/DX = 0.0 ! ! A39 A(18,15,19) 124.8962 -DE/DX = 0.0 ! ! A40 A(14,18,15) 107.8195 -DE/DX = 0.0 ! ! A41 A(14,18,20) 123.3298 -DE/DX = 0.0 ! ! A42 A(15,18,20) 125.1298 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 84.7044 -DE/DX = 0.0 ! ! D2 D(2,1,4,10) -43.0909 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -163.3208 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -152.6016 -DE/DX = 0.0 ! ! D5 D(3,1,4,10) 79.6031 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -40.6268 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -31.317 -DE/DX = 0.0 ! ! D8 D(7,1,4,10) -159.1122 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 80.6578 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -81.3381 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 77.8578 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 154.6161 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -46.1879 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 35.1029 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) -165.7012 -DE/DX = 0.0 ! ! D16 D(1,4,5,6) -148.5487 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 18.9039 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -20.2416 -DE/DX = 0.0 ! ! D19 D(10,4,5,8) 147.2111 -DE/DX = 0.0 ! ! D20 D(12,4,5,6) 102.2004 -DE/DX = 0.0 ! ! D21 D(12,4,5,8) -90.347 -DE/DX = 0.0 ! ! D22 D(1,4,12,13) -49.1762 -DE/DX = 0.0 ! ! D23 D(1,4,12,14) -158.5846 -DE/DX = 0.0 ! ! D24 D(1,4,12,22) 76.788 -DE/DX = 0.0 ! ! D25 D(5,4,12,13) 60.2323 -DE/DX = -0.0001 ! ! D26 D(5,4,12,14) -49.1762 -DE/DX = 0.0 ! ! D27 D(5,4,12,22) -173.8035 -DE/DX = 0.0 ! ! D28 D(10,4,12,13) -173.8035 -DE/DX = 0.0 ! ! D29 D(10,4,12,14) 76.788 -DE/DX = 0.0 ! ! D30 D(10,4,12,22) -47.8394 -DE/DX = 0.0 ! ! D31 D(4,5,8,7) 3.5781 -DE/DX = 0.0 ! ! D32 D(4,5,8,9) 172.139 -DE/DX = 0.0 ! ! D33 D(6,5,8,7) 170.6831 -DE/DX = 0.0 ! ! D34 D(6,5,8,9) -20.7559 -DE/DX = 0.0 ! ! D35 D(1,7,8,5) -25.6356 -DE/DX = 0.0 ! ! D36 D(1,7,8,9) 165.8944 -DE/DX = 0.0 ! ! D37 D(11,7,8,5) 175.6395 -DE/DX = 0.0 ! ! D38 D(11,7,8,9) 7.1696 -DE/DX = 0.0 ! ! D39 D(4,12,13,15) -90.347 -DE/DX = 0.0 ! ! D40 D(4,12,13,21) 102.2004 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 18.9039 -DE/DX = 0.0 ! ! D42 D(14,12,13,21) -148.5487 -DE/DX = 0.0 ! ! D43 D(22,12,13,15) 147.2111 -DE/DX = 0.0 ! ! D44 D(22,12,13,21) -20.2416 -DE/DX = 0.0 ! ! D45 D(4,12,14,16) -163.3208 -DE/DX = 0.0 ! ! D46 D(4,12,14,17) -40.6268 -DE/DX = 0.0 ! ! D47 D(4,12,14,18) 80.6579 -DE/DX = 0.0 ! ! D48 D(13,12,14,16) 84.7044 -DE/DX = 0.0 ! ! D49 D(13,12,14,17) -152.6016 -DE/DX = 0.0 ! ! D50 D(13,12,14,18) -31.317 -DE/DX = 0.0 ! ! D51 D(22,12,14,16) -43.0909 -DE/DX = 0.0 ! ! D52 D(22,12,14,17) 79.6031 -DE/DX = 0.0 ! ! D53 D(22,12,14,18) -159.1122 -DE/DX = 0.0 ! ! D54 D(12,13,15,18) 3.5781 -DE/DX = 0.0 ! ! D55 D(12,13,15,19) 172.139 -DE/DX = 0.0 ! ! D56 D(21,13,15,18) 170.6831 -DE/DX = 0.0 ! ! D57 D(21,13,15,19) -20.7559 -DE/DX = 0.0 ! ! D58 D(12,14,18,15) 35.1029 -DE/DX = 0.0 ! ! D59 D(12,14,18,20) -165.7012 -DE/DX = 0.0 ! ! D60 D(16,14,18,15) -81.3381 -DE/DX = 0.0 ! ! D61 D(16,14,18,20) 77.8578 -DE/DX = 0.0 ! ! D62 D(17,14,18,15) 154.6161 -DE/DX = 0.0 ! ! D63 D(17,14,18,20) -46.1879 -DE/DX = 0.0 ! ! D64 D(13,15,18,14) -25.6356 -DE/DX = 0.0 ! ! D65 D(13,15,18,20) 175.6395 -DE/DX = 0.0 ! ! D66 D(19,15,18,14) 165.8944 -DE/DX = 0.0 ! ! 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THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 3 minutes 7.4 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 28 10:54:17 2016.