Entering Link 1 = C:\G03W\l1.exe PID= 3252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 24-Mar-2011 ****************************************** %chk=H:\comp lab\DielsAlder\Reactants\km508_transition_QST2_gfprint.chk ------------------------------------------------------ # opt=qst2 freq am1 geom=connectivity pop=full gfprint ------------------------------------------------------ 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,24=100,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=3/1; 7//16; 1/5=1,14=-1,18=20,27=202/3(3); 2/9=110/2; 6/7=3/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,14=-1,18=20,27=202/3(-4); 2/9=110/2; 6/7=3/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.10544 0.97297 1.23889 H 0.91979 0.32197 1.58213 H -0.26267 1.68746 1.98651 C -0.40846 0.91176 0.00821 H -1.22868 1.59443 -0.27954 C 0.01383 0.00359 -1.03959 H -0.53912 0.11149 -1.99048 C 0.98121 -0.91043 -0.93409 H 1.56423 -1.06394 -0.01686 H 1.25136 -1.56852 -1.77008 C 2.18449 1.21263 0.56056 H 2.56471 1.03168 1.54421 H 1.47305 1.99548 0.39961 C 2.60089 0.45371 -0.48214 H 2.22066 0.63466 -1.4658 H 3.31232 -0.32914 -0.32119 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.54794 -0.92919 -1.56796 H 2.58788 -0.91682 -0.4436 H 3.60737 -0.89955 -1.93566 C 1.80852 0.27354 -2.02265 H 2.40331 1.14135 -2.33806 C 0.4707 0.27495 -2.02349 H -0.12187 1.14479 -2.3375 C -0.27178 -0.92558 -1.56808 H -0.3116 -0.91247 -0.44372 H -1.33115 -0.89342 -1.93574 C 1.89563 -2.21934 -2.03324 H 2.26596 -3.05685 -1.38436 H 2.25169 -2.43895 -3.07557 C 0.37722 -2.21761 -2.03268 H 0.01992 -2.43728 -3.07458 H 0.00542 -3.05372 -1.38284 Iteration 1 RMS(Cart)= 0.09777672 RMS(Int)= 0.15635583 Iteration 2 RMS(Cart)= 0.05607976 RMS(Int)= 0.07644206 Iteration 3 RMS(Cart)= 0.04745471 RMS(Int)= 0.02679702 Iteration 4 RMS(Cart)= 0.00546669 RMS(Int)= 0.02583412 Iteration 5 RMS(Cart)= 0.00023749 RMS(Int)= 0.02583312 Iteration 6 RMS(Cart)= 0.00000888 RMS(Int)= 0.02583311 Iteration 7 RMS(Cart)= 0.00000039 RMS(Int)= 0.02583311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.11 1.0976 1.1251 estimate D2E/DX2 ! ! R2 R(1,3) 1.1098 1.0977 1.1218 estimate D2E/DX2 ! ! R3 R(1,4) 1.4078 1.3351 1.4833 estimate D2E/DX2 ! ! R4 R(1,11) 1.8541 2.2 1.5187 estimate D2E/DX2 ! ! R5 R(1,13) 2.0366 1.9027 2.1541 estimate D2E/DX2 ! ! R6 R(2,11) 2.0145 1.8537 2.1686 estimate D2E/DX2 ! ! R7 R(4,5) 1.1018 1.1053 1.0983 estimate D2E/DX2 ! ! R8 R(4,6) 1.3874 1.4495 1.3378 estimate D2E/DX2 ! ! R9 R(4,13) 2.5709 2.2063 2.9432 estimate D2E/DX2 ! ! R10 R(6,7) 1.1018 1.1053 1.0983 estimate D2E/DX2 ! ! R11 R(6,8) 1.4059 1.3351 1.4832 estimate D2E/DX2 ! ! R12 R(8,9) 1.1092 1.0976 1.1251 estimate D2E/DX2 ! ! R13 R(8,10) 1.1098 1.0977 1.1218 estimate D2E/DX2 ! ! R14 R(8,14) 1.8382 2.1653 1.5187 estimate D2E/DX2 ! ! R15 R(8,15) 2.1066 2.0509 2.154 estimate D2E/DX2 ! ! R16 R(9,14) 2.0371 1.8959 2.1686 estimate D2E/DX2 ! ! R17 R(11,12) 1.0962 1.07 1.1223 estimate D2E/DX2 ! ! R18 R(11,13) 1.0939 1.07 1.1232 estimate D2E/DX2 ! ! R19 R(11,14) 1.443 1.3552 1.5184 estimate D2E/DX2 ! ! R20 R(14,15) 1.0946 1.07 1.1231 estimate D2E/DX2 ! ! R21 R(14,16) 1.0962 1.07 1.1223 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.0391 114.952 107.082 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.2265 123.1381 108.3677 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.9137 121.91 110.4193 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.0082 119.8231 117.3058 estimate D2E/DX2 ! ! A5 A(1,4,6) 123.9318 125.6574 119.971 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.0594 114.5195 122.7195 estimate D2E/DX2 ! ! A7 A(4,6,7) 118.0314 114.5194 122.7193 estimate D2E/DX2 ! ! A8 A(4,6,8) 123.9911 125.6572 119.9696 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.9773 119.8234 117.3047 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.2927 123.1383 108.3678 estimate D2E/DX2 ! ! A11 A(6,8,10) 116.9874 121.91 110.4195 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.7504 114.9518 107.0829 estimate D2E/DX2 ! ! A13 A(12,11,13) 118.3666 119.8865 106.6205 estimate D2E/DX2 ! ! A14 A(12,11,14) 115.4606 120.2269 109.3057 estimate D2E/DX2 ! ! A15 A(13,11,14) 117.3284 119.8865 108.5168 estimate D2E/DX2 ! ! A16 A(11,14,15) 118.1731 120.2269 108.5154 estimate D2E/DX2 ! ! A17 A(11,14,16) 115.7082 119.8865 109.3078 estimate D2E/DX2 ! ! A18 A(15,14,16) 117.296 119.8865 106.6205 estimate D2E/DX2 ! ! A19 A(2,1,11) 81.4568 57.3097 109.3134 estimate D2E/DX2 ! ! A20 A(3,1,11) 113.1865 117.1292 109.1268 estimate D2E/DX2 ! ! A21 A(4,1,11) 103.1404 94.8493 112.3832 estimate D2E/DX2 ! ! A22 A(6,8,14) 104.641 97.3069 112.3803 estimate D2E/DX2 ! ! A23 A(9,8,14) 83.5336 61.0772 109.314 estimate D2E/DX2 ! ! A24 A(10,8,14) 109.7988 110.6449 109.128 estimate D2E/DX2 ! ! A25 A(1,11,12) 99.5193 91.945 108.3648 estimate D2E/DX2 ! ! A26 A(1,11,13) 83.1121 59.8505 108.3163 estimate D2E/DX2 ! ! A27 A(1,11,14) 116.9894 117.8135 115.3685 estimate D2E/DX2 ! ! A28 A(8,14,11) 111.4676 106.4729 115.3677 estimate D2E/DX2 ! ! A29 A(8,14,15) 88.0149 69.4426 108.315 estimate D2E/DX2 ! ! A30 A(8,14,16) 100.2426 93.8886 108.3663 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 137.9031 180.0 97.8046 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -42.3847 0.0 -81.5148 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -9.1128 0.0 -19.1876 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 170.5994 180.0 161.493 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -179.8444 180.0 179.1391 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0273 0.0 0.0791 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.1324 0.0 -0.142 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.7394 180.0 -179.202 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 42.2305 0.0 81.4212 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -170.7924 180.0 -161.5853 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -137.8976 180.0 -97.6888 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 9.0795 0.0 19.3047 estimate D2E/DX2 ! ! D13 D(12,11,14,15) -146.8187 180.0 -115.8616 estimate D2E/DX2 ! ! D14 D(12,11,14,16) -0.179 0.0 0.048 estimate D2E/DX2 ! ! D15 D(13,11,14,15) 0.1501 0.0 0.0476 estimate D2E/DX2 ! ! D16 D(13,11,14,16) 146.7899 180.0 115.9571 estimate D2E/DX2 ! ! D17 D(11,1,4,5) -133.9976 -126.2945 -141.2899 estimate D2E/DX2 ! ! D18 D(11,1,4,6) 45.7146 53.7055 39.3908 estimate D2E/DX2 ! ! D19 D(2,1,11,12) -43.1155 -41.1764 -40.0643 estimate D2E/DX2 ! ! D20 D(2,1,11,13) -160.825 -165.0144 -155.3644 estimate D2E/DX2 ! ! D21 D(2,1,11,14) 81.954 84.7982 82.8194 estimate D2E/DX2 ! ! D22 D(3,1,11,12) 68.3648 62.3804 76.7425 estimate D2E/DX2 ! ! D23 D(3,1,11,13) -49.3448 -61.4576 -38.5576 estimate D2E/DX2 ! ! D24 D(3,1,11,14) -166.5657 -171.645 -160.3738 estimate D2E/DX2 ! ! D25 D(4,1,11,12) -164.3593 -167.8627 -160.4249 estimate D2E/DX2 ! ! D26 D(4,1,11,13) 77.9311 68.2994 84.275 estimate D2E/DX2 ! ! D27 D(4,1,11,14) -39.2898 -41.8881 -37.5413 estimate D2E/DX2 ! ! D28 D(4,6,8,14) -49.0632 -60.0935 -39.4833 estimate D2E/DX2 ! ! D29 D(7,6,8,14) 130.8087 119.9065 141.4067 estimate D2E/DX2 ! ! D30 D(6,8,14,11) 44.6487 52.3276 37.4953 estimate D2E/DX2 ! ! D31 D(6,8,14,15) -74.9557 -64.4022 -84.3175 estimate D2E/DX2 ! ! D32 D(6,8,14,16) 167.6552 175.0732 160.3823 estimate D2E/DX2 ! ! D33 D(9,8,14,11) -76.0598 -71.6469 -82.864 estimate D2E/DX2 ! ! D34 D(9,8,14,15) 164.3359 171.6234 155.3232 estimate D2E/DX2 ! ! D35 D(9,8,14,16) 46.9468 51.0987 40.023 estimate D2E/DX2 ! ! D36 D(10,8,14,11) 170.9861 -179.5171 160.327 estimate D2E/DX2 ! ! D37 D(10,8,14,15) 51.3818 63.7532 38.5143 estimate D2E/DX2 ! ! D38 D(10,8,14,16) -66.0074 -56.7714 -76.7859 estimate D2E/DX2 ! ! D39 D(1,11,14,8) -3.1318 -6.0294 0.051 estimate D2E/DX2 ! ! D40 D(1,11,14,15) 96.563 69.4038 121.756 estimate D2E/DX2 ! ! D41 D(1,11,14,16) -116.7973 -110.5962 -122.3345 estimate D2E/DX2 ! ! D42 D(12,11,14,8) 113.4865 104.5668 122.4335 estimate D2E/DX2 ! ! D43 D(13,11,14,8) -99.5447 -75.4332 -121.6574 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 0.277149 1.038103 1.183913 2 1 0 0.720181 0.189166 1.745269 3 1 0 -0.049903 1.870099 1.841466 4 6 0 -0.438402 0.853899 -0.014353 5 1 0 -1.363525 1.434571 -0.159036 6 6 0 -0.045474 -0.010430 -1.025956 7 1 0 -0.678551 -0.076815 -1.925274 8 6 0 1.113050 -0.805249 -0.974800 9 1 0 1.403890 -1.340744 -0.047982 10 1 0 1.402086 -1.334685 -1.906312 11 6 0 2.030292 1.210535 0.605697 12 1 0 2.551190 1.056340 1.557780 13 1 0 1.707020 2.223347 0.348228 14 6 0 2.450067 0.353796 -0.476938 15 1 0 2.426850 0.757378 -1.494134 16 1 0 3.247130 -0.359505 -0.237210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109996 0.000000 3 H 1.109755 1.851437 0.000000 4 C 1.407759 2.209175 2.151199 0.000000 5 H 2.156968 3.085326 2.432549 1.101800 0.000000 6 C 2.467191 2.881971 3.429070 1.387371 2.139354 7 H 3.438525 3.937015 4.286491 2.139046 2.423442 8 C 2.959175 2.922667 4.054787 2.466218 3.437395 9 H 2.906205 2.454350 3.999130 2.865594 3.920879 10 H 4.055256 4.015117 5.140501 3.428820 4.286065 11 C 1.854071 2.014500 2.507860 2.570234 3.486116 12 H 2.304642 2.034635 2.740140 3.383822 4.291330 13 H 2.036591 2.657719 2.332664 2.570932 3.210565 14 C 2.819269 2.820960 3.731491 2.967717 3.976508 15 H 3.445570 3.705309 4.301009 3.226257 4.075293 16 H 3.576826 3.258333 4.490262 3.886536 4.948025 6 7 8 9 10 6 C 0.000000 7 H 1.101801 0.000000 8 C 1.405892 2.154960 0.000000 9 H 2.197004 3.075436 1.109205 0.000000 10 H 2.150374 2.431388 1.109756 1.858341 0.000000 11 C 2.908927 3.924400 2.720788 2.707157 3.630837 12 H 3.815280 4.883333 3.456548 3.104961 4.363184 13 H 3.154264 4.018770 3.357916 3.598835 4.223213 14 C 2.581048 3.474386 1.838169 2.037144 2.447926 15 H 2.630799 3.244268 2.106556 2.745890 2.365746 16 H 3.403706 4.282574 2.301526 2.096704 2.672276 11 12 13 14 15 11 C 0.000000 12 H 1.096163 0.000000 13 H 1.093885 1.880836 0.000000 14 C 1.443022 2.154965 2.174452 0.000000 15 H 2.184467 3.069041 2.462015 1.094579 0.000000 16 H 2.157825 2.389757 3.063625 1.096164 1.870867 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.495696 0.268454 0.377737 2 1 0 -1.125686 0.626334 1.361152 3 1 0 -2.535385 0.590667 0.161447 4 6 0 -1.077879 -0.953796 -0.182013 5 1 0 -1.837930 -1.587947 -0.665892 6 6 0 0.234075 -1.404700 -0.165841 7 1 0 0.453323 -2.376825 -0.635810 8 6 0 1.301866 -0.695507 0.411565 9 1 0 1.191336 -0.182664 1.388862 10 1 0 2.324382 -1.083714 0.223638 11 6 0 -0.218611 1.468105 -0.228454 12 1 0 -0.416465 2.303381 0.453265 13 1 0 -0.793390 1.407928 -1.157212 14 6 0 1.148291 1.007007 -0.264251 15 1 0 1.540213 0.625122 -1.212230 16 1 0 1.847328 1.540347 0.390326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4734656 4.3069471 2.4931588 Standard basis: VSTO-3G (5D, 7F) AO basis set: Atom C1 Shell 1 SP 3 bf 1 - 4 -2.826456471265 0.507303781754 0.713819006129 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H2 Shell 2 S 3 bf 5 - 5 -2.127237833079 1.183598860969 2.572204734885 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H3 Shell 3 S 3 bf 6 - 6 -4.791183620441 1.116198857225 0.305089995011 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C4 Shell 4 SP 3 bf 7 - 10 -2.036895546004 -1.802414145170 -0.343954734867 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H5 Shell 5 S 3 bf 11 - 11 -3.473184263155 -3.000785873243 -1.258353221473 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C6 Shell 6 SP 3 bf 12 - 15 0.442337686262 -2.654499183380 -0.313394309346 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H7 Shell 7 S 3 bf 16 - 16 0.856655785056 -4.491548061131 -1.201507074408 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C8 Shell 8 SP 3 bf 17 - 20 2.460170182955 -1.314317106614 0.777744887621 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H9 Shell 9 S 3 bf 21 - 21 2.251299021887 -0.345184776444 2.624569607963 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H10 Shell 10 S 3 bf 22 - 22 4.392444467474 -2.047922042127 0.422615052824 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C11 Shell 11 SP 3 bf 23 - 26 -0.413114556183 2.774316065046 -0.431715759701 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H12 Shell 12 S 3 bf 27 - 27 -0.787004457295 4.352758395806 0.856547107991 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H13 Shell 13 S 3 bf 28 - 28 -1.499290194685 2.660598665748 -2.186813771291 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C14 Shell 14 SP 3 bf 29 - 32 2.169954731457 1.902967709115 -0.499362381736 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H15 Shell 15 S 3 bf 33 - 33 2.910581220569 1.181308779604 -2.290782207240 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H16 Shell 16 S 3 bf 34 - 34 3.490943710326 2.910834469082 0.737609527137 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.0584456581 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.698D+00 DiagD=T ESCF= 9.265531 Diff= 0.493D+01 RMSDP= 0.243D+00. It= 2 PL= 0.542D-01 DiagD=T ESCF= 3.296832 Diff=-0.597D+01 RMSDP= 0.648D-02. It= 3 PL= 0.152D-01 DiagD=F ESCF= 2.885812 Diff=-0.411D+00 RMSDP= 0.288D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 2.829484 Diff=-0.563D-01 RMSDP= 0.513D-03. It= 5 PL= 0.645D-03 DiagD=F ESCF= 2.842386 Diff= 0.129D-01 RMSDP= 0.312D-03. It= 6 PL= 0.349D-03 DiagD=F ESCF= 2.841869 Diff=-0.517D-03 RMSDP= 0.405D-03. It= 7 PL= 0.724D-04 DiagD=F ESCF= 2.841279 Diff=-0.590D-03 RMSDP= 0.593D-04. It= 8 PL= 0.512D-04 DiagD=F ESCF= 2.841529 Diff= 0.251D-03 RMSDP= 0.380D-04. 3-point extrapolation. It= 9 PL= 0.344D-04 DiagD=F ESCF= 2.841522 Diff=-0.734D-05 RMSDP= 0.694D-04. It= 10 PL= 0.138D-03 DiagD=F ESCF= 2.841514 Diff=-0.793D-05 RMSDP= 0.531D-04. It= 11 PL= 0.483D-04 DiagD=F ESCF= 2.841528 Diff= 0.137D-04 RMSDP= 0.356D-04. It= 12 PL= 0.327D-04 DiagD=F ESCF= 2.841521 Diff=-0.642D-05 RMSDP= 0.669D-04. It= 13 PL= 0.201D-05 DiagD=F ESCF= 2.841507 Diff=-0.138D-04 RMSDP= 0.107D-05. It= 14 PL= 0.121D-05 DiagD=F ESCF= 2.841516 Diff= 0.889D-05 RMSDP= 0.479D-06. It= 15 PL= 0.620D-06 DiagD=F ESCF= 2.841516 Diff=-0.122D-08 RMSDP= 0.543D-06. It= 16 PL= 0.128D-06 DiagD=F ESCF= 2.841516 Diff=-0.110D-08 RMSDP= 0.106D-06. It= 17 PL= 0.961D-07 DiagD=F ESCF= 2.841516 Diff= 0.375D-09 RMSDP= 0.686D-07. Energy= 0.104425848829 NIter= 18. Dipole moment= 0.056085 0.190165 0.050768 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.38487 -1.15280 -1.12928 -0.88503 -0.82800 Alpha occ. eigenvalues -- -0.66737 -0.61631 -0.60214 -0.53031 -0.50333 Alpha occ. eigenvalues -- -0.49627 -0.47511 -0.46207 -0.44017 -0.42047 Alpha occ. eigenvalues -- -0.34595 -0.32340 Alpha virt. eigenvalues -- 0.03350 0.05997 0.12366 0.15443 0.15733 Alpha virt. eigenvalues -- 0.15937 0.16341 0.16874 0.16904 0.18218 Alpha virt. eigenvalues -- 0.18361 0.18509 0.19332 0.20017 0.20225 Alpha virt. eigenvalues -- 0.21872 0.22151 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.38487 -1.15280 -1.12928 -0.88503 -0.82800 1 1 C 1S 0.34892 -0.10925 -0.48873 0.41131 -0.06139 2 1PX 0.07948 0.01931 -0.00787 -0.07100 0.06860 3 1PY -0.05246 0.14451 0.02300 0.06395 0.22141 4 1PZ -0.04223 0.01819 0.03733 0.06952 0.02450 5 2 H 1S 0.13205 0.00087 -0.17295 0.20326 0.04585 6 3 H 1S 0.10047 -0.03330 -0.18778 0.20717 -0.02600 7 4 C 1S 0.41549 -0.40029 -0.23192 -0.25535 -0.25125 8 1PX 0.08391 -0.05854 0.14156 -0.15626 0.15602 9 1PY 0.05845 0.03867 -0.14440 0.22198 -0.04273 10 1PZ 0.03425 -0.01508 -0.04071 0.10621 -0.01688 11 5 H 1S 0.11569 -0.14434 -0.08852 -0.13921 -0.14691 12 6 C 1S 0.41760 -0.34526 0.31117 -0.23884 0.25718 13 1PX -0.02928 0.10911 0.17895 0.26690 0.13082 14 1PY 0.09839 0.00077 0.02497 0.07695 -0.06028 15 1PZ 0.03320 -0.00452 0.04575 0.11296 0.01717 16 7 H 1S 0.11638 -0.12381 0.11819 -0.13049 0.14723 17 8 C 1S 0.35461 -0.00348 0.49432 0.41826 0.03434 18 1PX -0.09327 0.07056 -0.03307 0.08837 -0.09842 19 1PY 0.00849 0.12503 -0.04244 -0.00528 -0.20633 20 1PZ -0.04588 0.00813 -0.04206 0.07027 -0.02118 21 9 H 1S 0.13434 0.03608 0.16411 0.20179 -0.04755 22 10 H 1S 0.10274 0.00769 0.18914 0.20974 0.00337 23 11 C 1S 0.32688 0.46145 -0.23149 -0.16017 0.42069 24 1PX 0.03214 0.13727 0.10314 -0.15150 -0.18974 25 1PY -0.07483 0.00188 0.01872 -0.04788 0.09876 26 1PZ 0.01335 -0.00660 -0.01662 0.06581 0.00169 27 12 H 1S 0.10562 0.17021 -0.10122 -0.04518 0.24442 28 13 H 1S 0.12467 0.14643 -0.12033 -0.04891 0.22670 29 14 C 1S 0.32361 0.50207 0.12979 -0.17900 -0.41230 30 1PX -0.07337 -0.09124 0.08146 0.08026 -0.21683 31 1PY -0.03878 0.06486 -0.09454 -0.13081 0.04463 32 1PZ 0.01869 0.00373 0.02043 0.06502 0.00395 33 15 H 1S 0.11944 0.16858 0.07940 -0.06302 -0.22621 34 16 H 1S 0.10412 0.18806 0.06197 -0.05659 -0.24267 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.66737 -0.61631 -0.60214 -0.53031 -0.50333 1 1 C 1S 0.25314 -0.01450 0.00874 0.00777 0.00037 2 1PX -0.10765 0.28826 -0.12013 -0.07050 0.39217 3 1PY 0.17146 -0.03341 0.11310 -0.32672 -0.19820 4 1PZ 0.19571 0.18928 0.19525 -0.11733 0.12227 5 2 H 1S 0.22745 0.17572 0.15346 -0.16153 0.14129 6 3 H 1S 0.19192 -0.22569 0.07934 -0.00568 -0.36893 7 4 C 1S -0.28731 -0.01343 0.01726 0.01338 0.08532 8 1PX 0.15532 0.32491 -0.08322 -0.29696 0.03181 9 1PY 0.02752 0.09404 -0.27229 0.21682 0.18501 10 1PZ 0.07267 0.19639 -0.03958 0.13029 0.13689 11 5 H 1S -0.23363 -0.25360 0.16759 0.02535 -0.10239 12 6 C 1S 0.28989 0.00957 0.01942 0.02871 -0.05303 13 1PX 0.12089 -0.19536 -0.10016 0.36913 0.02173 14 1PY -0.13914 0.26491 -0.26701 -0.00177 -0.02010 15 1PZ -0.08424 0.17860 -0.04167 0.14564 -0.07441 16 7 H 1S 0.25249 -0.23142 0.16991 0.02623 0.01227 17 8 C 1S -0.24845 -0.04202 0.00532 0.00031 -0.02070 18 1PX -0.15699 -0.27069 0.15953 -0.20305 0.33633 19 1PY -0.08762 0.16190 0.01845 -0.27090 -0.17631 20 1PZ -0.21642 0.15596 0.19087 -0.10229 -0.26101 21 9 H 1S -0.24332 0.15438 0.14424 -0.13727 -0.28107 22 10 H 1S -0.16637 -0.24998 0.07888 -0.06371 0.33100 23 11 C 1S -0.19338 -0.03911 0.00153 0.02846 0.01056 24 1PX 0.05420 0.09200 0.03975 0.36906 -0.10106 25 1PY -0.07974 -0.07354 0.25340 0.04481 0.12825 26 1PZ 0.05402 0.21284 0.33118 0.11119 0.16329 27 12 H 1S -0.10853 0.02180 0.28248 0.03349 0.18495 28 13 H 1S -0.13688 -0.19014 -0.21733 -0.20076 -0.08597 29 14 C 1S 0.19857 -0.00965 -0.00022 0.02644 -0.02088 30 1PX 0.11857 -0.09220 0.13457 -0.26181 0.17697 31 1PY 0.02896 0.00493 0.21747 0.25564 0.01942 32 1PZ -0.09386 0.20224 0.32225 0.12968 -0.09824 33 15 H 1S 0.16985 -0.16245 -0.21110 -0.20764 0.12357 34 16 H 1S 0.10971 0.03794 0.27536 0.03230 0.03699 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.49627 -0.47511 -0.46207 -0.44017 -0.42047 1 1 C 1S -0.02733 -0.06699 -0.01395 0.01774 0.02431 2 1PX -0.11763 -0.14296 -0.04692 -0.31966 -0.09051 3 1PY -0.03614 0.12582 -0.19324 0.02881 -0.17889 4 1PZ -0.27612 0.21239 0.27115 -0.02957 -0.21448 5 2 H 1S -0.25036 0.13570 0.12690 -0.11757 -0.21524 6 3 H 1S 0.11499 0.06896 -0.06563 0.30594 0.08738 7 4 C 1S 0.00907 0.04925 0.00996 0.02526 -0.02104 8 1PX 0.07852 -0.11697 -0.08597 0.36563 0.05709 9 1PY 0.16214 -0.26675 -0.13342 -0.04186 0.21874 10 1PZ -0.00081 -0.10963 0.35116 0.10058 0.10617 11 5 H 1S -0.11524 0.27132 -0.01176 -0.23540 -0.22204 12 6 C 1S 0.06535 -0.04461 0.00774 0.02004 0.02110 13 1PX 0.05886 0.07907 -0.02427 -0.31794 -0.08690 14 1PY 0.22862 0.30015 -0.16004 0.18978 -0.20106 15 1PZ 0.08512 0.11606 0.36500 0.08392 -0.12043 16 7 H 1S -0.14663 -0.28211 -0.01417 -0.23335 0.22151 17 8 C 1S -0.01643 0.06334 -0.01005 0.01780 -0.02423 18 1PX -0.20617 -0.19701 -0.09262 0.28970 0.03494 19 1PY -0.02253 -0.02076 -0.20397 -0.17788 0.20515 20 1PZ -0.08763 -0.23108 0.31368 -0.03644 0.20334 21 9 H 1S -0.06319 -0.14471 0.15433 -0.13396 0.21404 22 10 H 1S -0.14576 -0.07711 -0.06210 0.32640 -0.08682 23 11 C 1S -0.02828 0.00387 -0.00667 0.00161 0.00931 24 1PX -0.33524 0.03909 0.00262 0.24579 0.05843 25 1PY 0.31336 0.20372 0.23022 0.08950 0.19500 26 1PZ 0.00731 0.23145 -0.29831 -0.05172 0.25813 27 12 H 1S 0.23099 0.26519 -0.00411 -0.00801 0.29127 28 13 H 1S 0.12928 -0.19635 0.18745 -0.06480 -0.23147 29 14 C 1S -0.01772 -0.00575 -0.00680 -0.00519 -0.01039 30 1PX 0.46241 -0.04511 0.13348 -0.14687 -0.06341 31 1PY 0.07881 -0.18920 0.20714 0.20479 -0.20427 32 1PZ 0.11835 -0.23551 -0.31978 -0.05464 -0.25225 33 15 H 1S 0.02011 0.21683 0.20326 -0.05827 0.24244 34 16 H 1S 0.32394 -0.23936 0.00078 -0.02822 -0.28584 16 17 18 19 20 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.34595 -0.32340 0.03350 0.05997 0.12366 1 1 C 1S -0.04728 -0.01082 0.01319 0.13272 -0.09136 2 1PX -0.22501 0.02962 0.03241 0.27317 -0.21161 3 1PY -0.32292 0.10623 0.05428 0.35144 -0.26089 4 1PZ 0.29251 -0.20079 -0.06662 -0.29807 0.21438 5 2 H 1S 0.05715 -0.20719 0.17733 0.02420 -0.01573 6 3 H 1S 0.02882 0.05212 -0.04179 -0.04404 0.00504 7 4 C 1S -0.00489 -0.00932 0.01427 -0.01503 -0.02708 8 1PX -0.04206 -0.08092 0.09689 -0.03100 -0.00753 9 1PY -0.04103 -0.26740 0.28755 -0.06710 0.12724 10 1PZ 0.26283 0.43988 -0.49648 0.17152 -0.27770 11 5 H 1S -0.08589 0.01011 -0.00832 0.07025 -0.04515 12 6 C 1S 0.00707 -0.00783 -0.01240 -0.01716 0.01742 13 1PX -0.02479 -0.10665 -0.11012 -0.00301 -0.09234 14 1PY -0.00762 -0.26348 -0.28638 -0.02936 -0.08863 15 1PZ -0.13701 0.48724 0.51245 0.08901 0.29161 16 7 H 1S 0.08280 -0.00743 0.01246 0.06605 0.06842 17 8 C 1S 0.04102 -0.02276 0.00180 0.12143 0.09064 18 1PX 0.02959 0.03597 -0.00633 0.01062 -0.01271 19 1PY 0.39051 0.01953 -0.01943 0.40962 0.38207 20 1PZ -0.31294 -0.13327 0.03873 -0.28692 -0.24656 21 9 H 1S -0.09285 -0.18956 -0.16917 0.04148 0.01866 22 10 H 1S -0.03536 0.04688 0.02167 -0.03276 0.02787 23 11 C 1S 0.00930 0.06862 -0.10583 -0.07185 0.14051 24 1PX 0.06175 -0.18261 0.15822 0.16802 -0.15034 25 1PY 0.26036 -0.27266 0.24857 0.30726 -0.30946 26 1PZ -0.25722 0.20128 -0.16449 -0.19909 0.21316 27 12 H 1S 0.05107 -0.01787 0.05627 -0.06560 -0.04157 28 13 H 1S 0.20628 -0.03529 0.02740 -0.13566 0.01550 29 14 C 1S -0.00192 0.06606 0.09916 -0.04799 -0.14805 30 1PX -0.06511 0.00287 -0.02177 0.01759 0.07731 31 1PY -0.29903 -0.27136 -0.25569 0.34646 0.37356 32 1PZ 0.26560 0.14520 0.14378 -0.19578 -0.24266 33 15 H 1S -0.18632 0.00225 -0.04156 -0.12390 -0.02584 34 16 H 1S -0.04612 -0.00758 -0.06494 -0.07182 0.03561 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15443 0.15733 0.15937 0.16341 0.16874 1 1 C 1S -0.04013 0.03528 0.16468 -0.32571 0.33303 2 1PX 0.20010 -0.00656 -0.30312 -0.06100 -0.11765 3 1PY 0.05592 -0.03112 0.07894 0.12318 0.02165 4 1PZ 0.28391 0.00193 -0.13853 -0.13708 0.15543 5 2 H 1S -0.27653 -0.01141 0.05211 0.34433 -0.32103 6 3 H 1S 0.24802 -0.01841 -0.44349 0.14061 -0.31508 7 4 C 1S -0.11837 -0.01275 -0.14452 0.33735 -0.01294 8 1PX 0.18344 0.01282 -0.24166 -0.12624 -0.00077 9 1PY 0.23636 -0.04532 0.00111 -0.03259 -0.12282 10 1PZ 0.11556 -0.02345 0.02105 0.05305 -0.11055 11 5 H 1S 0.41374 -0.01635 -0.03027 -0.35607 -0.10094 12 6 C 1S -0.11955 -0.03065 0.12232 -0.32647 -0.09001 13 1PX 0.02792 -0.03005 -0.19516 -0.04515 -0.13936 14 1PY 0.27130 -0.03954 0.19025 0.14270 -0.05443 15 1PZ 0.11200 -0.02210 -0.01213 -0.01957 -0.08633 16 7 H 1S 0.38388 -0.01184 0.09233 0.39004 0.01744 17 8 C 1S -0.03590 0.04887 -0.15503 0.23473 0.37114 18 1PX -0.08223 -0.00051 -0.29568 -0.13629 0.02423 19 1PY 0.13995 -0.04164 0.13729 -0.03418 -0.04032 20 1PZ 0.25823 -0.00897 0.17879 0.11058 0.15180 21 9 H 1S -0.25053 -0.00311 -0.10784 -0.27354 -0.36153 22 10 H 1S 0.18796 -0.04868 0.45323 -0.06180 -0.28695 23 11 C 1S 0.02571 -0.03437 -0.15284 -0.00839 0.21715 24 1PX -0.00758 -0.06334 -0.13824 -0.01904 -0.06332 25 1PY 0.01670 -0.23959 0.00465 -0.04097 0.16132 26 1PZ -0.04325 -0.38074 0.00182 0.04732 -0.02295 27 12 H 1S 0.00234 0.40912 0.09181 -0.01250 -0.25466 28 13 H 1S -0.05022 -0.32472 0.05138 0.03137 -0.21049 29 14 C 1S -0.00218 -0.03361 0.13766 -0.01551 -0.05432 30 1PX 0.02019 -0.11651 -0.13226 -0.01114 -0.00213 31 1PY -0.02591 -0.22964 0.05745 0.03621 0.00181 32 1PZ -0.01813 -0.38908 -0.00983 -0.04145 0.01921 33 15 H 1S -0.01977 -0.33149 -0.05095 -0.00332 0.06241 34 16 H 1S 0.01963 0.41757 -0.04794 0.03708 0.04741 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.16904 0.18218 0.18361 0.18509 0.19332 1 1 C 1S -0.09903 0.00623 -0.04829 0.15324 0.13408 2 1PX -0.03570 -0.31187 0.06844 0.24669 -0.03900 3 1PY 0.00850 0.15606 -0.26029 -0.13468 0.18277 4 1PZ -0.06832 -0.12633 -0.26635 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0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.89602 22 10 H 1S 0.00000 0.89795 23 11 C 1S 0.00000 0.00000 1.24319 24 1PX 0.00000 0.00000 0.00000 0.92754 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98660 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.04072 27 12 H 1S 0.00000 0.90213 28 13 H 1S 0.00000 0.00000 0.89408 29 14 C 1S 0.00000 0.00000 0.00000 1.24246 30 1PX 0.00000 0.00000 0.00000 0.00000 0.95569 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.95855 32 1PZ 0.00000 1.03004 33 15 H 1S 0.00000 0.00000 0.89589 34 16 H 1S 0.00000 0.00000 0.00000 0.90154 Gross orbital populations: 1 1 1 C 1S 1.23719 2 1PX 0.96547 3 1PY 0.93897 4 1PZ 1.03507 5 2 H 1S 0.89304 6 3 H 1S 0.89468 7 4 C 1S 1.21851 8 1PX 0.95515 9 1PY 0.95975 10 1PZ 1.03009 11 5 H 1S 0.88071 12 6 C 1S 1.21804 13 1PX 0.92721 14 1PY 0.98999 15 1PZ 1.03082 16 7 H 1S 0.88057 17 8 C 1S 1.23533 18 1PX 0.97440 19 1PY 0.93591 20 1PZ 1.02670 21 9 H 1S 0.89602 22 10 H 1S 0.89795 23 11 C 1S 1.24319 24 1PX 0.92754 25 1PY 0.98660 26 1PZ 1.04072 27 12 H 1S 0.90213 28 13 H 1S 0.89408 29 14 C 1S 1.24246 30 1PX 0.95569 31 1PY 0.95855 32 1PZ 1.03004 33 15 H 1S 0.89589 34 16 H 1S 0.90154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176714 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.893037 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.894677 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163500 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880714 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166052 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.880568 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.172339 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.896021 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897952 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.198045 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902127 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.894079 0.000000 0.000000 0.000000 14 C 0.000000 4.186743 0.000000 0.000000 15 H 0.000000 0.000000 0.895891 0.000000 16 H 0.000000 0.000000 0.000000 0.901540 Mulliken atomic charges: 1 1 C -0.176714 2 H 0.106963 3 H 0.105323 4 C -0.163500 5 H 0.119286 6 C -0.166052 7 H 0.119432 8 C -0.172339 9 H 0.103979 10 H 0.102048 11 C -0.198045 12 H 0.097873 13 H 0.105921 14 C -0.186743 15 H 0.104109 16 H 0.098460 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.035572 2 H 0.000000 3 H 0.000000 4 C -0.044214 5 H 0.000000 6 C -0.046620 7 H 0.000000 8 C 0.033688 9 H 0.000000 10 H 0.000000 11 C 0.005748 12 H 0.000000 13 H 0.000000 14 C 0.015826 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.066524016 -0.012815562 0.003780468 2 1 -0.026046014 -0.012206244 0.007854675 3 1 0.006682407 -0.001417668 -0.004464303 4 6 -0.011792072 -0.034683754 -0.043536711 5 1 0.001033452 0.002452808 -0.001134718 6 6 -0.041959395 0.030564173 0.028847319 7 1 0.001153845 0.001979563 -0.001744868 8 6 0.065778186 0.018268716 0.030955264 9 1 -0.020891279 -0.018225607 0.000296886 10 1 0.000656841 0.003116088 0.004262080 11 6 -0.052007704 0.014592267 0.013314295 12 1 0.008550083 0.005264924 0.002625055 13 1 0.023541539 0.018370427 -0.007094279 14 6 -0.049233628 -0.033494808 -0.028517479 15 1 0.018258975 0.016650987 -0.004410839 16 1 0.009750747 0.001583689 -0.001032844 ------------------------------------------------------------------- Cartesian Forces: Max 0.066524016 RMS 0.024147568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047362115 RMS 0.009786414 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.05907 0.01655 0.02126 0.02169 0.02562 Eigenvalues --- 0.03264 0.03873 0.04082 0.04496 0.04664 Eigenvalues --- 0.05002 0.05341 0.00850 0.06454 0.06876 Eigenvalues --- 0.07219 0.07541 0.08102 0.08917 0.09299 Eigenvalues --- 0.09626 0.10330 0.10848 0.13284 0.15986 Eigenvalues --- 0.16000 0.18263 0.19881 0.30851 0.31200 Eigenvalues --- 0.32393 0.32622 0.32626 0.32927 0.33483 Eigenvalues --- 0.33484 0.34086 0.34110 0.36670 0.39797 Eigenvalues --- 0.42467 0.461281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00990 -0.00924 -0.05612 0.26391 -0.09853 R6 R7 R8 R9 R10 1 -0.12217 0.00265 0.04381 -0.28238 0.00265 R11 R12 R13 R14 R15 1 -0.05622 -0.00972 -0.00924 0.24893 -0.03973 R16 R17 R18 R19 R20 1 -0.10631 -0.02005 -0.01940 -0.06356 -0.02025 R21 A1 A2 A3 A4 1 -0.02005 0.02353 0.05044 0.03950 0.00870 A5 A6 A7 A8 A9 1 0.02050 -0.02921 -0.02917 0.02042 0.00875 A10 A11 A12 A13 A14 1 0.05055 0.03988 0.02453 0.04739 0.03957 A15 A16 A17 A18 A19 1 0.03888 0.04151 0.03785 0.04579 -0.17775 A20 A21 A22 A23 A24 1 0.02813 -0.05989 -0.05130 -0.16568 0.00514 A25 A26 A27 A28 A29 1 -0.05764 -0.16779 0.00723 -0.03156 -0.13446 A30 D1 D2 D3 D4 1 -0.05067 0.29287 0.29083 0.06749 0.06545 D5 D6 D7 D8 D9 1 0.00273 0.00021 0.00079 -0.00173 -0.28968 D10 D11 D12 D13 D14 1 -0.06533 -0.29224 -0.06789 -0.22772 0.00010 D15 D16 D17 D18 D19 1 -0.00098 0.22683 0.05279 0.05075 -0.00456 D20 D21 D22 D23 D24 1 -0.03432 0.00653 -0.05007 -0.07983 -0.03898 D25 D26 D27 D28 D29 1 -0.02609 -0.05585 -0.01500 -0.07293 -0.07549 D30 D31 D32 D33 D34 1 0.05147 0.07019 0.05130 0.03959 0.05831 D35 D36 D37 D38 D39 1 0.03942 0.07018 0.08889 0.07001 -0.02128 D40 D41 D42 D43 1 -0.18637 0.04145 -0.06262 0.16411 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00990 -0.00990 -0.05982 0.05907 2 R2 0.00924 -0.00924 0.00434 0.01655 3 R3 0.05612 -0.05612 -0.00031 0.02126 4 R4 -0.26391 0.26391 0.00034 0.02169 5 R5 0.09853 -0.09853 0.01155 0.02562 6 R6 0.12217 -0.12217 0.00279 0.03264 7 R7 -0.00265 0.00265 0.00158 0.03873 8 R8 -0.04381 0.04381 -0.00539 0.04082 9 R9 0.28238 -0.28238 -0.00029 0.04496 10 R10 -0.00265 0.00265 -0.00340 0.04664 11 R11 0.05622 -0.05622 0.00945 0.05002 12 R12 0.00972 -0.00972 -0.00027 0.05341 13 R13 0.00924 -0.00924 0.00003 0.00850 14 R14 -0.24893 0.24893 -0.00124 0.06454 15 R15 0.03973 -0.03973 -0.00555 0.06876 16 R16 0.10631 -0.10631 -0.01034 0.07219 17 R17 0.02005 -0.02005 -0.00173 0.07541 18 R18 0.01940 -0.01940 0.00944 0.08102 19 R19 0.06356 -0.06356 -0.00505 0.08917 20 R20 0.02025 -0.02025 -0.00456 0.09299 21 R21 0.02005 -0.02005 -0.00484 0.09626 22 A1 -0.02353 0.02353 0.00049 0.10330 23 A2 -0.05044 0.05044 0.00150 0.10848 24 A3 -0.03950 0.03950 0.00400 0.13284 25 A4 -0.00870 0.00870 0.00122 0.15986 26 A5 -0.02050 0.02050 0.00005 0.16000 27 A6 0.02921 -0.02921 0.00095 0.18263 28 A7 0.02917 -0.02917 0.00014 0.19881 29 A8 -0.02042 0.02042 -0.00042 0.30851 30 A9 -0.00875 0.00875 -0.00126 0.31200 31 A10 -0.05055 0.05055 0.00587 0.32393 32 A11 -0.03988 0.03988 -0.00439 0.32622 33 A12 -0.02453 0.02453 -0.00037 0.32626 34 A13 -0.04739 0.04739 0.00253 0.32927 35 A14 -0.03957 0.03957 0.00052 0.33483 36 A15 -0.03888 0.03888 0.00004 0.33484 37 A16 -0.04151 0.04151 0.00334 0.34086 38 A17 -0.03785 0.03785 -0.00007 0.34110 39 A18 -0.04579 0.04579 0.00610 0.36670 40 A19 0.17775 -0.17775 0.00309 0.39797 41 A20 -0.02813 0.02813 0.00710 0.42467 42 A21 0.05989 -0.05989 -0.02388 0.46128 43 A22 0.05130 -0.05130 0.000001000.00000 44 A23 0.16568 -0.16568 0.000001000.00000 45 A24 -0.00514 0.00514 0.000001000.00000 46 A25 0.05764 -0.05764 0.000001000.00000 47 A26 0.16779 -0.16779 0.000001000.00000 48 A27 -0.00723 0.00723 0.000001000.00000 49 A28 0.03156 -0.03156 0.000001000.00000 50 A29 0.13446 -0.13446 0.000001000.00000 51 A30 0.05067 -0.05067 0.000001000.00000 52 D1 -0.29287 0.29287 0.000001000.00000 53 D2 -0.29083 0.29083 0.000001000.00000 54 D3 -0.06749 0.06749 0.000001000.00000 55 D4 -0.06545 0.06545 0.000001000.00000 56 D5 -0.00273 0.00273 0.000001000.00000 57 D6 -0.00021 0.00021 0.000001000.00000 58 D7 -0.00079 0.00079 0.000001000.00000 59 D8 0.00173 -0.00173 0.000001000.00000 60 D9 0.28968 -0.28968 0.000001000.00000 61 D10 0.06533 -0.06533 0.000001000.00000 62 D11 0.29224 -0.29224 0.000001000.00000 63 D12 0.06789 -0.06789 0.000001000.00000 64 D13 0.22772 -0.22772 0.000001000.00000 65 D14 -0.00010 0.00010 0.000001000.00000 66 D15 0.00098 -0.00098 0.000001000.00000 67 D16 -0.22683 0.22683 0.000001000.00000 68 D17 -0.05279 0.05279 0.000001000.00000 69 D18 -0.05075 0.05075 0.000001000.00000 70 D19 0.00456 -0.00456 0.000001000.00000 71 D20 0.03432 -0.03432 0.000001000.00000 72 D21 -0.00653 0.00653 0.000001000.00000 73 D22 0.05007 -0.05007 0.000001000.00000 74 D23 0.07983 -0.07983 0.000001000.00000 75 D24 0.03898 -0.03898 0.000001000.00000 76 D25 0.02609 -0.02609 0.000001000.00000 77 D26 0.05585 -0.05585 0.000001000.00000 78 D27 0.01500 -0.01500 0.000001000.00000 79 D28 0.07293 -0.07293 0.000001000.00000 80 D29 0.07549 -0.07549 0.000001000.00000 81 D30 -0.05147 0.05147 0.000001000.00000 82 D31 -0.07019 0.07019 0.000001000.00000 83 D32 -0.05130 0.05130 0.000001000.00000 84 D33 -0.03959 0.03959 0.000001000.00000 85 D34 -0.05831 0.05831 0.000001000.00000 86 D35 -0.03942 0.03942 0.000001000.00000 87 D36 -0.07018 0.07018 0.000001000.00000 88 D37 -0.08889 0.08889 0.000001000.00000 89 D38 -0.07001 0.07001 0.000001000.00000 90 D39 0.02128 -0.02128 0.000001000.00000 91 D40 0.18637 -0.18637 0.000001000.00000 92 D41 -0.04145 0.04145 0.000001000.00000 93 D42 0.06262 -0.06262 0.000001000.00000 94 D43 -0.16411 0.16411 0.000001000.00000 RFO step: Lambda0=9.624851105D-02 Lambda=-1.18021199D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.180 Iteration 1 RMS(Cart)= 0.02576000 RMS(Int)= 0.00069751 Iteration 2 RMS(Cart)= 0.00059739 RMS(Int)= 0.00027612 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00027612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09759 0.00028 0.00000 -0.00306 -0.00305 2.09454 R2 2.09713 -0.00568 0.00000 -0.00425 -0.00425 2.09288 R3 2.66028 0.01609 0.00000 -0.01275 -0.01273 2.64755 R4 3.50369 -0.03304 0.00000 0.05916 0.05923 3.56292 R5 3.84860 0.00164 0.00000 -0.02607 -0.02614 3.82246 R6 3.80685 0.00636 0.00000 -0.02794 -0.02797 3.77888 R7 2.08210 0.00057 0.00000 0.00093 0.00093 2.08304 R8 2.62175 -0.04736 0.00000 0.00429 0.00435 2.62610 R9 4.85836 0.01049 0.00000 -0.09070 -0.09070 4.76766 R10 2.08210 0.00064 0.00000 0.00095 0.00095 2.08305 R11 2.65675 0.02330 0.00000 -0.01194 -0.01190 2.64485 R12 2.09609 0.00113 0.00000 -0.00273 -0.00272 2.09338 R13 2.09714 -0.00489 0.00000 -0.00404 -0.00404 2.09309 R14 3.47364 -0.03229 0.00000 0.05473 0.05476 3.52840 R15 3.98081 0.00109 0.00000 -0.00891 -0.00895 3.97186 R16 3.84964 0.00550 0.00000 -0.02468 -0.02472 3.82492 R17 2.07145 0.00560 0.00000 -0.00452 -0.00452 2.06693 R18 2.06714 0.00878 0.00000 -0.00356 -0.00353 2.06361 R19 2.72692 0.00893 0.00000 -0.01689 -0.01695 2.70996 R20 2.06845 0.00932 0.00000 -0.00383 -0.00382 2.06464 R21 2.07145 0.00583 0.00000 -0.00446 -0.00446 2.06699 A1 1.97290 -0.00129 0.00000 0.00796 0.00748 1.98038 A2 2.13326 -0.00363 0.00000 0.01041 0.00926 2.14252 A3 2.04053 -0.00087 0.00000 0.01204 0.01188 2.05241 A4 2.05963 0.00096 0.00000 0.00591 0.00613 2.06576 A5 2.16302 -0.00226 0.00000 -0.00047 -0.00093 2.16208 A6 2.06053 0.00129 0.00000 -0.00547 -0.00525 2.05528 A7 2.06004 0.00257 0.00000 -0.00504 -0.00483 2.05520 A8 2.16405 -0.00499 0.00000 -0.00142 -0.00187 2.16219 A9 2.05909 0.00241 0.00000 0.00644 0.00664 2.06574 A10 2.11696 -0.00416 0.00000 0.01026 0.00927 2.12623 A11 2.04182 -0.00100 0.00000 0.01248 0.01231 2.05412 A12 1.98532 -0.00139 0.00000 0.00742 0.00689 1.99220 A13 2.06589 -0.00068 0.00000 0.01295 0.01201 2.07790 A14 2.01517 -0.00235 0.00000 0.01149 0.01130 2.02647 A15 2.04777 -0.00307 0.00000 0.00907 0.00836 2.05613 A16 2.06251 -0.00294 0.00000 0.00909 0.00840 2.07091 A17 2.01949 -0.00328 0.00000 0.01042 0.01017 2.02966 A18 2.04720 -0.00151 0.00000 0.01214 0.01144 2.05864 A19 1.42169 0.01778 0.00000 -0.03995 -0.03972 1.38197 A20 1.97548 -0.01017 0.00000 0.00115 0.00124 1.97672 A21 1.80014 0.00328 0.00000 -0.01738 -0.01737 1.78277 A22 1.82633 0.00082 0.00000 -0.01632 -0.01642 1.80991 A23 1.45794 0.01711 0.00000 -0.03698 -0.03674 1.42119 A24 1.91635 -0.00561 0.00000 -0.00230 -0.00217 1.91418 A25 1.73694 0.00386 0.00000 -0.01484 -0.01464 1.72230 A26 1.45058 0.01383 0.00000 -0.03992 -0.03971 1.41087 A27 2.04185 -0.00636 0.00000 -0.00309 -0.00327 2.03858 A28 1.94548 -0.00106 0.00000 -0.01081 -0.01098 1.93450 A29 1.53615 0.01337 0.00000 -0.02983 -0.02968 1.50647 A30 1.74956 0.00157 0.00000 -0.01399 -0.01377 1.73580 D1 2.40686 -0.01117 0.00000 0.09270 0.09289 2.49975 D2 -0.73975 -0.01437 0.00000 0.08511 0.08534 -0.65441 D3 -0.15905 0.00034 0.00000 0.03169 0.03159 -0.12746 D4 2.97752 -0.00287 0.00000 0.02409 0.02404 3.00156 D5 -3.13888 0.00310 0.00000 0.00783 0.00773 -3.13115 D6 0.00048 -0.00127 0.00000 -0.00164 -0.00165 -0.00117 D7 -0.00231 -0.00011 0.00000 0.00026 0.00025 -0.00206 D8 3.13704 -0.00447 0.00000 -0.00920 -0.00912 3.12792 D9 0.73706 0.01453 0.00000 -0.08430 -0.08453 0.65253 D10 -2.98089 0.00179 0.00000 -0.02504 -0.02495 -3.00584 D11 -2.40677 0.01016 0.00000 -0.09377 -0.09398 -2.50074 D12 0.15847 -0.00257 0.00000 -0.03451 -0.03440 0.12407 D13 -2.56247 0.01276 0.00000 -0.05934 -0.05958 -2.62205 D14 -0.00312 -0.00086 0.00000 -0.00154 -0.00151 -0.00464 D15 0.00262 0.00233 0.00000 0.00114 0.00113 0.00375 D16 2.56197 -0.01129 0.00000 0.05895 0.05920 2.62117 D17 -2.33870 0.01146 0.00000 0.03610 0.03610 -2.30260 D18 0.79787 0.00826 0.00000 0.02851 0.02855 0.82642 D19 -0.75251 -0.00393 0.00000 -0.01502 -0.01466 -0.76717 D20 -2.80693 -0.00479 0.00000 -0.02385 -0.02373 -2.83065 D21 1.43037 -0.00759 0.00000 -0.01332 -0.01306 1.41730 D22 1.19319 0.00173 0.00000 -0.02238 -0.02219 1.17100 D23 -0.86123 0.00086 0.00000 -0.03122 -0.03126 -0.89249 D24 -2.90712 -0.00193 0.00000 -0.02068 -0.02060 -2.92772 D25 -2.86861 -0.00332 0.00000 -0.01904 -0.01897 -2.88758 D26 1.36015 -0.00419 0.00000 -0.02787 -0.02803 1.33212 D27 -0.68574 -0.00698 0.00000 -0.01734 -0.01737 -0.70311 D28 -0.85631 -0.00540 0.00000 -0.03264 -0.03268 -0.88900 D29 2.28304 -0.00976 0.00000 -0.04211 -0.04213 2.24091 D30 0.77927 0.00586 0.00000 0.02857 0.02859 0.80785 D31 -1.30822 0.00347 0.00000 0.03354 0.03361 -1.27461 D32 2.92614 0.00244 0.00000 0.02749 0.02751 2.95365 D33 -1.32749 0.00609 0.00000 0.02708 0.02688 -1.30062 D34 2.86820 0.00370 0.00000 0.03206 0.03191 2.90011 D35 0.81938 0.00267 0.00000 0.02601 0.02581 0.84518 D36 2.98427 0.00187 0.00000 0.03194 0.03184 3.01611 D37 0.89678 -0.00052 0.00000 0.03692 0.03687 0.93365 D38 -1.15205 -0.00156 0.00000 0.03087 0.03077 -1.12128 D39 -0.05466 -0.00008 0.00000 -0.00684 -0.00679 -0.06145 D40 1.68534 0.01437 0.00000 -0.04585 -0.04602 1.63932 D41 -2.03850 0.00075 0.00000 0.01196 0.01205 -2.02645 D42 1.98071 -0.00169 0.00000 -0.02033 -0.02035 1.96036 D43 -1.73738 -0.01211 0.00000 0.04015 0.04036 -1.69702 Item Value Threshold Converged? Maximum Force 0.047362 0.000450 NO RMS Force 0.009786 0.000300 NO Maximum Displacement 0.071582 0.001800 NO RMS Displacement 0.025766 0.001200 NO Predicted change in Energy= 1.488136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262482 1.021436 1.189518 2 1 0 0.748819 0.177148 1.717883 3 1 0 -0.063779 1.835645 1.865674 4 6 0 -0.432619 0.861576 -0.016362 5 1 0 -1.340047 1.465160 -0.181633 6 6 0 -0.038629 -0.005270 -1.028558 7 1 0 -0.656120 -0.043573 -1.940870 8 6 0 1.098859 -0.817947 -0.961115 9 1 0 1.414528 -1.303755 -0.016927 10 1 0 1.391113 -1.371221 -1.875057 11 6 0 2.042740 1.212667 0.598839 12 1 0 2.551266 1.059639 1.555039 13 1 0 1.669140 2.208211 0.350218 14 6 0 2.460351 0.365994 -0.480627 15 1 0 2.392676 0.747614 -1.502132 16 1 0 3.252273 -0.353515 -0.253534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108384 0.000000 3 H 1.107505 1.852773 0.000000 4 C 1.401024 2.207225 2.151026 0.000000 5 H 2.155237 3.103304 2.440817 1.102295 0.000000 6 C 2.462652 2.862915 3.430186 1.389672 2.138488 7 H 3.431823 3.925435 4.286269 2.138452 2.416391 8 C 2.950945 2.879196 4.047716 2.461458 3.430514 9 H 2.861684 2.376090 3.947836 2.846157 3.909182 10 H 4.048486 3.964745 5.137487 3.430179 4.286254 11 C 1.885415 1.999698 2.535822 2.574712 3.480825 12 H 2.318101 2.013485 2.745385 3.378180 4.280513 13 H 2.022757 2.615859 2.332043 2.522935 3.144869 14 C 2.837184 2.792570 3.746496 2.971601 3.967441 15 H 3.443499 3.660081 4.308144 3.194181 4.023905 16 H 3.593291 3.230382 4.503295 3.887303 4.939853 6 7 8 9 10 6 C 0.000000 7 H 1.102305 0.000000 8 C 1.399597 2.153956 0.000000 9 H 2.195706 3.094705 1.107767 0.000000 10 H 2.150941 2.440931 1.107617 1.859502 0.000000 11 C 2.909276 3.913069 2.729058 2.665745 3.636105 12 H 3.810060 4.870912 3.459168 3.057594 4.361261 13 H 3.117210 3.965659 3.347005 3.540273 4.223918 14 C 2.585143 3.465898 1.867148 2.024061 2.470956 15 H 2.588890 3.180193 2.101819 2.714908 2.373113 16 H 3.398819 4.268337 2.313776 2.082365 2.670015 11 12 13 14 15 11 C 0.000000 12 H 1.093771 0.000000 13 H 1.092015 1.883868 0.000000 14 C 1.434051 2.152521 2.170272 0.000000 15 H 2.180094 3.077143 2.467397 1.092560 0.000000 16 H 2.154631 2.399865 3.071362 1.093803 1.873604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.484658 0.328070 0.393463 2 1 0 -1.054120 0.686062 1.350016 3 1 0 -2.507942 0.705774 0.201634 4 6 0 -1.123657 -0.893303 -0.190313 5 1 0 -1.903017 -1.477676 -0.706220 6 6 0 0.166394 -1.409634 -0.171394 7 1 0 0.339726 -2.376481 -0.671634 8 6 0 1.254621 -0.768723 0.431819 9 1 0 1.148497 -0.204683 1.379313 10 1 0 2.260650 -1.204471 0.274194 11 6 0 -0.134380 1.483319 -0.236569 12 1 0 -0.301369 2.320696 0.446987 13 1 0 -0.738169 1.410586 -1.143568 14 6 0 1.199318 0.957837 -0.276824 15 1 0 1.558745 0.511586 -1.207071 16 1 0 1.931169 1.443209 0.375260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4669395 4.2888146 2.4985324 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.1391758090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.693D+00 DiagD=T ESCF= 9.159292 Diff= 0.482D+01 RMSDP= 0.243D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 3.599725 Diff=-0.556D+01 RMSDP= 0.605D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.223804 Diff=-0.376D+00 RMSDP= 0.270D-02. It= 4 PL= 0.172D-02 DiagD=F ESCF= 3.171638 Diff=-0.522D-01 RMSDP= 0.401D-03. It= 5 PL= 0.901D-03 DiagD=F ESCF= 3.184803 Diff= 0.132D-01 RMSDP= 0.240D-03. It= 6 PL= 0.479D-03 DiagD=F ESCF= 3.184485 Diff=-0.318D-03 RMSDP= 0.294D-03. It= 7 PL= 0.774D-04 DiagD=F ESCF= 3.184159 Diff=-0.326D-03 RMSDP= 0.599D-04. It= 8 PL= 0.511D-04 DiagD=F ESCF= 3.184272 Diff= 0.112D-03 RMSDP= 0.419D-04. 3-point extrapolation. It= 9 PL= 0.343D-04 DiagD=F ESCF= 3.184263 Diff=-0.888D-05 RMSDP= 0.851D-04. It= 10 PL= 0.132D-03 DiagD=F ESCF= 3.184256 Diff=-0.685D-05 RMSDP= 0.548D-04. It= 11 PL= 0.440D-04 DiagD=F ESCF= 3.184268 Diff= 0.124D-04 RMSDP= 0.376D-04. It= 12 PL= 0.301D-04 DiagD=F ESCF= 3.184261 Diff=-0.713D-05 RMSDP= 0.815D-04. It= 13 PL= 0.198D-05 DiagD=F ESCF= 3.184241 Diff=-0.201D-04 RMSDP= 0.107D-05. It= 14 PL= 0.145D-05 DiagD=F ESCF= 3.184255 Diff= 0.134D-04 RMSDP= 0.947D-06. It= 15 PL= 0.853D-06 DiagD=F ESCF= 3.184255 Diff=-0.469D-08 RMSDP= 0.153D-05. It= 16 PL= 0.233D-06 DiagD=F ESCF= 3.184255 Diff=-0.790D-08 RMSDP= 0.174D-06. It= 17 PL= 0.153D-06 DiagD=F ESCF= 3.184255 Diff= 0.396D-08 RMSDP= 0.124D-06. 3-point extrapolation. It= 18 PL= 0.982D-07 DiagD=F ESCF= 3.184255 Diff=-0.795D-10 RMSDP= 0.242D-06. It= 19 PL= 0.374D-06 DiagD=F ESCF= 3.184255 Diff=-0.510D-10 RMSDP= 0.164D-06. It= 20 PL= 0.130D-06 DiagD=F ESCF= 3.184255 Diff= 0.105D-09 RMSDP= 0.112D-06. It= 21 PL= 0.802D-07 DiagD=F ESCF= 3.184255 Diff=-0.622D-10 RMSDP= 0.200D-06. It= 22 PL= 0.353D-07 DiagD=F ESCF= 3.184255 Diff=-0.134D-09 RMSDP= 0.184D-07. Energy= 0.117021492685 NIter= 23. Dipole moment= 0.070539 0.202179 0.051147 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056594097 -0.012995296 0.005655648 2 1 -0.025773431 -0.013543475 0.008523955 3 1 0.006180249 -0.000732919 -0.003967873 4 6 -0.013261659 -0.032451406 -0.041030081 5 1 0.001435961 0.002536823 -0.000743791 6 6 -0.041015866 0.028273190 0.025808384 7 1 0.001695169 0.001750654 -0.001617134 8 6 0.058745817 0.013783624 0.027596413 9 1 -0.020979540 -0.019193264 0.001522349 10 1 0.000629902 0.002825107 0.003556521 11 6 -0.042172211 0.013890572 0.009494293 12 1 0.008939564 0.005538679 0.003576718 13 1 0.023424085 0.020406875 -0.006952540 14 6 -0.043581657 -0.027895528 -0.023998976 15 1 0.018586684 0.016926429 -0.006119698 16 1 0.010552833 0.000879934 -0.001304187 ------------------------------------------------------------------- Cartesian Forces: Max 0.058745817 RMS 0.021854645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042831325 RMS 0.008947849 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- -0.01615 0.00846 0.01737 0.02125 0.02187 Eigenvalues --- 0.02731 0.03276 0.03870 0.04005 0.04486 Eigenvalues --- 0.04519 0.05006 0.05253 0.06395 0.06860 Eigenvalues --- 0.07125 0.07553 0.07972 0.08962 0.09256 Eigenvalues --- 0.09635 0.10257 0.10827 0.13257 0.15985 Eigenvalues --- 0.15998 0.18079 0.19807 0.31116 0.31409 Eigenvalues --- 0.32516 0.32626 0.32627 0.33103 0.33483 Eigenvalues --- 0.33484 0.34086 0.34110 0.36390 0.39834 Eigenvalues --- 0.42350 0.459861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00980 -0.00909 -0.05625 0.26616 -0.09981 R6 R7 R8 R9 R10 1 -0.12314 0.00263 0.04534 -0.28109 0.00263 R11 R12 R13 R14 R15 1 -0.05621 -0.00957 -0.00911 0.25090 -0.04047 R16 R17 R18 R19 R20 1 -0.10732 -0.02016 -0.01929 -0.06442 -0.02019 R21 A1 A2 A3 A4 1 -0.02017 0.02014 0.04176 0.03833 0.00956 A5 A6 A7 A8 A9 1 0.01874 -0.02830 -0.02830 0.01873 0.00956 A10 A11 A12 A13 A14 1 0.04310 0.03857 0.02047 0.04006 0.03832 A15 A16 A17 A18 A19 1 0.03395 0.03619 0.03612 0.04024 -0.17667 A20 A21 A22 A23 A24 1 0.02908 -0.05946 -0.05127 -0.16464 0.00597 A25 A26 A27 A28 A29 1 -0.05676 -0.16718 0.00704 -0.03221 -0.13420 A30 D1 D2 D3 D4 1 -0.04936 0.29349 0.29285 0.06562 0.06498 D5 D6 D7 D8 D9 1 0.00118 0.00029 0.00079 -0.00010 -0.29168 D10 D11 D12 D13 D14 1 -0.06451 -0.29281 -0.06564 -0.23006 0.00045 D15 D16 D17 D18 D19 1 -0.00126 0.22925 0.05090 0.05026 -0.00010 D20 D21 D22 D23 D24 1 -0.03208 0.01024 -0.04768 -0.07965 -0.03733 D25 D26 D27 D28 D29 1 -0.02457 -0.05654 -0.01422 -0.07265 -0.07378 D30 D31 D32 D33 D34 1 0.05044 0.06962 0.05025 0.03645 0.05562 D35 D36 D37 D38 D39 1 0.03625 0.06821 0.08739 0.06802 -0.02089 D40 D41 D42 D43 1 -0.18845 0.04206 -0.06251 0.16630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00980 -0.00980 -0.05557 -0.01615 2 R2 0.00909 -0.00909 0.00013 0.00846 3 R3 0.05625 -0.05625 0.00157 0.01737 4 R4 -0.26616 0.26616 -0.00018 0.02125 5 R5 0.09981 -0.09981 0.00029 0.02187 6 R6 0.12314 -0.12314 0.00876 0.02731 7 R7 -0.00263 0.00263 0.00270 0.03276 8 R8 -0.04534 0.04534 0.00036 0.03870 9 R9 0.28109 -0.28109 0.00471 0.04005 10 R10 -0.00263 0.00263 0.00134 0.04486 11 R11 0.05621 -0.05621 0.00103 0.04519 12 R12 0.00957 -0.00957 0.00793 0.05006 13 R13 0.00911 -0.00911 -0.00035 0.05253 14 R14 -0.25090 0.25090 -0.00075 0.06395 15 R15 0.04047 -0.04047 -0.00486 0.06860 16 R16 0.10732 -0.10732 -0.01151 0.07125 17 R17 0.02016 -0.02016 0.00233 0.07553 18 R18 0.01929 -0.01929 0.00677 0.07972 19 R19 0.06442 -0.06442 0.00382 0.08962 20 R20 0.02019 -0.02019 -0.00499 0.09256 21 R21 0.02017 -0.02017 -0.00495 0.09635 22 A1 -0.02014 0.02014 0.00075 0.10257 23 A2 -0.04176 0.04176 0.00087 0.10827 24 A3 -0.03833 0.03833 0.00443 0.13257 25 A4 -0.00956 0.00956 0.00070 0.15985 26 A5 -0.01874 0.01874 0.00004 0.15998 27 A6 0.02830 -0.02830 0.00057 0.18079 28 A7 0.02830 -0.02830 0.00001 0.19807 29 A8 -0.01873 0.01873 -0.00045 0.31116 30 A9 -0.00956 0.00956 -0.00112 0.31409 31 A10 -0.04310 0.04310 0.00497 0.32516 32 A11 -0.03857 0.03857 -0.00087 0.32626 33 A12 -0.02047 0.02047 -0.00488 0.32627 34 A13 -0.04006 0.04006 0.00244 0.33103 35 A14 -0.03832 0.03832 0.00031 0.33483 36 A15 -0.03395 0.03395 0.00003 0.33484 37 A16 -0.03619 0.03619 0.00409 0.34086 38 A17 -0.03612 0.03612 -0.00009 0.34110 39 A18 -0.04024 0.04024 0.00625 0.36390 40 A19 0.17667 -0.17667 0.00295 0.39834 41 A20 -0.02908 0.02908 0.00804 0.42350 42 A21 0.05946 -0.05946 -0.02134 0.45986 43 A22 0.05127 -0.05127 0.000001000.00000 44 A23 0.16464 -0.16464 0.000001000.00000 45 A24 -0.00597 0.00597 0.000001000.00000 46 A25 0.05676 -0.05676 0.000001000.00000 47 A26 0.16718 -0.16718 0.000001000.00000 48 A27 -0.00704 0.00704 0.000001000.00000 49 A28 0.03221 -0.03221 0.000001000.00000 50 A29 0.13420 -0.13420 0.000001000.00000 51 A30 0.04936 -0.04936 0.000001000.00000 52 D1 -0.29349 0.29349 0.000001000.00000 53 D2 -0.29285 0.29285 0.000001000.00000 54 D3 -0.06562 0.06562 0.000001000.00000 55 D4 -0.06498 0.06498 0.000001000.00000 56 D5 -0.00118 0.00118 0.000001000.00000 57 D6 -0.00029 0.00029 0.000001000.00000 58 D7 -0.00079 0.00079 0.000001000.00000 59 D8 0.00010 -0.00010 0.000001000.00000 60 D9 0.29168 -0.29168 0.000001000.00000 61 D10 0.06451 -0.06451 0.000001000.00000 62 D11 0.29281 -0.29281 0.000001000.00000 63 D12 0.06564 -0.06564 0.000001000.00000 64 D13 0.23006 -0.23006 0.000001000.00000 65 D14 -0.00045 0.00045 0.000001000.00000 66 D15 0.00126 -0.00126 0.000001000.00000 67 D16 -0.22925 0.22925 0.000001000.00000 68 D17 -0.05090 0.05090 0.000001000.00000 69 D18 -0.05026 0.05026 0.000001000.00000 70 D19 0.00010 -0.00010 0.000001000.00000 71 D20 0.03208 -0.03208 0.000001000.00000 72 D21 -0.01024 0.01024 0.000001000.00000 73 D22 0.04768 -0.04768 0.000001000.00000 74 D23 0.07965 -0.07965 0.000001000.00000 75 D24 0.03733 -0.03733 0.000001000.00000 76 D25 0.02457 -0.02457 0.000001000.00000 77 D26 0.05654 -0.05654 0.000001000.00000 78 D27 0.01422 -0.01422 0.000001000.00000 79 D28 0.07265 -0.07265 0.000001000.00000 80 D29 0.07378 -0.07378 0.000001000.00000 81 D30 -0.05044 0.05044 0.000001000.00000 82 D31 -0.06962 0.06962 0.000001000.00000 83 D32 -0.05025 0.05025 0.000001000.00000 84 D33 -0.03645 0.03645 0.000001000.00000 85 D34 -0.05562 0.05562 0.000001000.00000 86 D35 -0.03625 0.03625 0.000001000.00000 87 D36 -0.06821 0.06821 0.000001000.00000 88 D37 -0.08739 0.08739 0.000001000.00000 89 D38 -0.06802 0.06802 0.000001000.00000 90 D39 0.02089 -0.02089 0.000001000.00000 91 D40 0.18845 -0.18845 0.000001000.00000 92 D41 -0.04206 0.04206 0.000001000.00000 93 D42 0.06251 -0.06251 0.000001000.00000 94 D43 -0.16630 0.16630 0.000001000.00000 RFO step: Lambda0=4.807561522D-02 Lambda=-8.77619204D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.02795119 RMS(Int)= 0.00068752 Iteration 2 RMS(Cart)= 0.00062118 RMS(Int)= 0.00023683 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00023683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09454 -0.00026 0.00000 -0.00318 -0.00317 2.09137 R2 2.09288 -0.00478 0.00000 -0.00488 -0.00488 2.08800 R3 2.64755 0.01556 0.00000 -0.00995 -0.00994 2.63761 R4 3.56292 -0.02706 0.00000 0.05532 0.05537 3.61828 R5 3.82246 0.00364 0.00000 -0.01921 -0.01919 3.80326 R6 3.77888 0.00883 0.00000 -0.01727 -0.01728 3.76160 R7 2.08304 0.00032 0.00000 0.00091 0.00091 2.08394 R8 2.62610 -0.04283 0.00000 -0.00054 -0.00055 2.62555 R9 4.76766 0.01183 0.00000 -0.08572 -0.08579 4.68187 R10 2.08305 0.00033 0.00000 0.00091 0.00091 2.08396 R11 2.64485 0.02306 0.00000 -0.00826 -0.00824 2.63661 R12 2.09338 0.00052 0.00000 -0.00268 -0.00268 2.09070 R13 2.09309 -0.00418 0.00000 -0.00462 -0.00462 2.08848 R14 3.52840 -0.02682 0.00000 0.04997 0.04999 3.57838 R15 3.97186 0.00324 0.00000 -0.00193 -0.00193 3.96993 R16 3.82492 0.00784 0.00000 -0.01499 -0.01500 3.80993 R17 2.06693 0.00651 0.00000 -0.00296 -0.00296 2.06397 R18 2.06361 0.00876 0.00000 -0.00174 -0.00174 2.06187 R19 2.70996 0.00897 0.00000 -0.01542 -0.01542 2.69455 R20 2.06464 0.00898 0.00000 -0.00207 -0.00207 2.06257 R21 2.06699 0.00679 0.00000 -0.00283 -0.00283 2.06416 A1 1.98038 -0.00119 0.00000 0.00754 0.00710 1.98748 A2 2.14252 -0.00245 0.00000 0.00627 0.00536 2.14787 A3 2.05241 -0.00095 0.00000 0.01144 0.01128 2.06369 A4 2.06576 0.00047 0.00000 0.00731 0.00756 2.07332 A5 2.16208 -0.00212 0.00000 -0.00422 -0.00478 2.15731 A6 2.05528 0.00162 0.00000 -0.00322 -0.00296 2.05231 A7 2.05520 0.00293 0.00000 -0.00254 -0.00232 2.05288 A8 2.16219 -0.00490 0.00000 -0.00575 -0.00628 2.15591 A9 2.06574 0.00193 0.00000 0.00814 0.00835 2.07409 A10 2.12623 -0.00315 0.00000 0.00632 0.00554 2.13177 A11 2.05412 -0.00103 0.00000 0.01184 0.01168 2.06581 A12 1.99220 -0.00123 0.00000 0.00621 0.00578 1.99798 A13 2.07790 -0.00051 0.00000 0.00996 0.00918 2.08708 A14 2.02647 -0.00217 0.00000 0.01078 0.01058 2.03705 A15 2.05613 -0.00217 0.00000 0.00750 0.00684 2.06296 A16 2.07091 -0.00187 0.00000 0.00707 0.00653 2.07744 A17 2.02966 -0.00296 0.00000 0.00917 0.00895 2.03860 A18 2.05864 -0.00161 0.00000 0.00908 0.00856 2.06720 A19 1.38197 0.01631 0.00000 -0.03220 -0.03209 1.34989 A20 1.97672 -0.00966 0.00000 -0.00340 -0.00324 1.97348 A21 1.78277 0.00307 0.00000 -0.01653 -0.01662 1.76615 A22 1.80991 0.00091 0.00000 -0.01621 -0.01640 1.79351 A23 1.42119 0.01580 0.00000 -0.02928 -0.02914 1.39205 A24 1.91418 -0.00531 0.00000 -0.00456 -0.00436 1.90982 A25 1.72230 0.00404 0.00000 -0.01295 -0.01273 1.70957 A26 1.41087 0.01217 0.00000 -0.03441 -0.03421 1.37666 A27 2.03858 -0.00619 0.00000 -0.00688 -0.00711 2.03147 A28 1.93450 -0.00123 0.00000 -0.01180 -0.01200 1.92250 A29 1.50647 0.01203 0.00000 -0.02388 -0.02376 1.48270 A30 1.73580 0.00196 0.00000 -0.01271 -0.01249 1.72330 D1 2.49975 -0.01020 0.00000 0.09492 0.09507 2.59482 D2 -0.65441 -0.01318 0.00000 0.08282 0.08294 -0.57147 D3 -0.12746 0.00027 0.00000 0.03671 0.03662 -0.09084 D4 3.00156 -0.00271 0.00000 0.02462 0.02450 3.02606 D5 -3.13115 0.00287 0.00000 0.01238 0.01233 -3.11882 D6 -0.00117 -0.00140 0.00000 -0.00292 -0.00294 -0.00411 D7 -0.00206 -0.00010 0.00000 0.00042 0.00041 -0.00165 D8 3.12792 -0.00436 0.00000 -0.01488 -0.01485 3.11307 D9 0.65253 0.01372 0.00000 -0.08048 -0.08062 0.57191 D10 -3.00584 0.00167 0.00000 -0.02583 -0.02568 -3.03152 D11 -2.50074 0.00944 0.00000 -0.09594 -0.09612 -2.59687 D12 0.12407 -0.00261 0.00000 -0.04128 -0.04118 0.08289 D13 -2.62205 0.01210 0.00000 -0.05407 -0.05429 -2.67634 D14 -0.00464 -0.00089 0.00000 -0.00218 -0.00217 -0.00681 D15 0.00375 0.00258 0.00000 0.00342 0.00342 0.00717 D16 2.62117 -0.01041 0.00000 0.05531 0.05553 2.67670 D17 -2.30260 0.01089 0.00000 0.04692 0.04689 -2.25572 D18 0.82642 0.00791 0.00000 0.03483 0.03477 0.86118 D19 -0.76717 -0.00412 0.00000 -0.01994 -0.01970 -0.78687 D20 -2.83065 -0.00424 0.00000 -0.02839 -0.02827 -2.85892 D21 1.41730 -0.00725 0.00000 -0.01965 -0.01949 1.39781 D22 1.17100 0.00128 0.00000 -0.02405 -0.02393 1.14707 D23 -0.89249 0.00116 0.00000 -0.03250 -0.03249 -0.92498 D24 -2.92772 -0.00185 0.00000 -0.02376 -0.02372 -2.95143 D25 -2.88758 -0.00352 0.00000 -0.02355 -0.02347 -2.91105 D26 1.33212 -0.00365 0.00000 -0.03200 -0.03204 1.30009 D27 -0.70311 -0.00666 0.00000 -0.02326 -0.02326 -0.72637 D28 -0.88900 -0.00506 0.00000 -0.03687 -0.03682 -0.92581 D29 2.24091 -0.00935 0.00000 -0.05233 -0.05232 2.18859 D30 0.80785 0.00544 0.00000 0.03361 0.03362 0.84147 D31 -1.27461 0.00282 0.00000 0.03719 0.03723 -1.23738 D32 2.95365 0.00256 0.00000 0.03185 0.03188 2.98553 D33 -1.30062 0.00565 0.00000 0.03230 0.03215 -1.26846 D34 2.90011 0.00302 0.00000 0.03588 0.03576 2.93587 D35 0.84518 0.00277 0.00000 0.03054 0.03041 0.87559 D36 3.01611 0.00175 0.00000 0.03515 0.03508 3.05119 D37 0.93365 -0.00088 0.00000 0.03872 0.03869 0.97234 D38 -1.12128 -0.00113 0.00000 0.03339 0.03334 -1.08794 D39 -0.06145 0.00001 0.00000 -0.00633 -0.00627 -0.06772 D40 1.63932 0.01318 0.00000 -0.03951 -0.03963 1.59969 D41 -2.02645 0.00019 0.00000 0.01239 0.01248 -2.01396 D42 1.96036 -0.00107 0.00000 -0.02090 -0.02093 1.93943 D43 -1.69702 -0.01059 0.00000 0.03659 0.03678 -1.66024 Item Value Threshold Converged? Maximum Force 0.042831 0.000450 NO RMS Force 0.008948 0.000300 NO Maximum Displacement 0.079319 0.001800 NO RMS Displacement 0.028007 0.001200 NO Predicted change in Energy= 9.391304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249779 0.998805 1.193622 2 1 0 0.773774 0.157682 1.686306 3 1 0 -0.073349 1.793671 1.889775 4 6 0 -0.427594 0.868042 -0.019729 5 1 0 -1.312089 1.500055 -0.205044 6 6 0 -0.033822 -0.000011 -1.030578 7 1 0 -0.629398 -0.007757 -1.958676 8 6 0 1.084090 -0.830077 -0.941437 9 1 0 1.418494 -1.265928 0.018886 10 1 0 1.380842 -1.408840 -1.834960 11 6 0 2.053825 1.217370 0.590483 12 1 0 2.553252 1.066501 1.550026 13 1 0 1.631856 2.194568 0.350667 14 6 0 2.468041 0.379627 -0.486449 15 1 0 2.358011 0.740415 -1.510667 16 1 0 3.257339 -0.344317 -0.271868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106704 0.000000 3 H 1.104922 1.853504 0.000000 4 C 1.395763 2.204189 2.151391 0.000000 5 H 2.155679 3.119293 2.451316 1.102776 0.000000 6 C 2.454614 2.838756 3.427436 1.389383 2.136743 7 H 3.423902 3.909239 4.285429 2.137115 2.411387 8 C 2.932467 2.824358 4.029824 2.453231 3.422494 9 H 2.806228 2.285305 3.884194 2.821942 3.893185 10 H 4.030926 3.901517 5.122929 3.427782 4.286044 11 C 1.914713 1.990552 2.558349 2.579114 3.470180 12 H 2.331864 2.002765 2.746496 3.374753 4.267212 13 H 2.012600 2.582468 2.331801 2.477539 3.075382 14 C 2.850738 2.764175 3.755613 2.973395 3.952712 15 H 3.438690 3.615248 4.310901 3.162085 3.968796 16 H 3.605142 3.202271 4.509676 3.887430 4.928067 6 7 8 9 10 6 C 0.000000 7 H 1.102786 0.000000 8 C 1.395236 2.155697 0.000000 9 H 2.193887 3.112491 1.106350 0.000000 10 H 2.152465 2.453447 1.105174 1.859727 0.000000 11 C 2.910004 3.898568 2.734814 2.626240 3.637672 12 H 3.806562 4.857394 3.458733 3.012025 4.354307 13 H 3.081963 3.911083 3.334376 3.482906 4.221910 14 C 2.588343 3.451326 1.893600 2.016126 2.489799 15 H 2.549427 3.112087 2.100795 2.692143 2.383133 16 H 3.394985 4.250331 2.325359 2.077319 2.664152 11 12 13 14 15 11 C 0.000000 12 H 1.092205 0.000000 13 H 1.091094 1.886787 0.000000 14 C 1.425893 2.150880 2.166560 0.000000 15 H 2.175971 3.084201 2.471119 1.091466 0.000000 16 H 2.151967 2.409449 3.078260 1.092305 1.876182 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.458040 0.415849 0.412100 2 1 0 -0.961195 0.750820 1.342549 3 1 0 -2.451153 0.871037 0.246625 4 6 0 -1.181742 -0.807313 -0.200834 5 1 0 -1.987281 -1.317947 -0.754436 6 6 0 0.068277 -1.413412 -0.178905 7 1 0 0.181919 -2.370465 -0.714882 8 6 0 1.181683 -0.860635 0.454695 9 1 0 1.093421 -0.249315 1.372578 10 1 0 2.158997 -1.361430 0.330305 11 6 0 -0.019234 1.494513 -0.245508 12 1 0 -0.136626 2.336969 0.439619 13 1 0 -0.653734 1.427616 -1.130618 14 6 0 1.265964 0.878486 -0.289667 15 1 0 1.577526 0.368034 -1.202720 16 1 0 2.036674 1.299749 0.359697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4662306 4.2725395 2.5105774 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.2685839500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.693D+00 DiagD=T ESCF= 9.460617 Diff= 0.512D+01 RMSDP= 0.243D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 3.862344 Diff=-0.560D+01 RMSDP= 0.614D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.478638 Diff=-0.384D+00 RMSDP= 0.280D-02. It= 4 PL= 0.167D-02 DiagD=F ESCF= 3.423621 Diff=-0.550D-01 RMSDP= 0.465D-03. It= 5 PL= 0.904D-03 DiagD=F ESCF= 3.437081 Diff= 0.135D-01 RMSDP= 0.291D-03. It= 6 PL= 0.502D-03 DiagD=F ESCF= 3.436620 Diff=-0.460D-03 RMSDP= 0.383D-03. It= 7 PL= 0.897D-04 DiagD=F ESCF= 3.436077 Diff=-0.543D-03 RMSDP= 0.837D-04. It= 8 PL= 0.622D-04 DiagD=F ESCF= 3.436263 Diff= 0.186D-03 RMSDP= 0.609D-04. 3-point extrapolation. It= 9 PL= 0.446D-04 DiagD=F ESCF= 3.436244 Diff=-0.187D-04 RMSDP= 0.144D-03. It= 10 PL= 0.178D-03 DiagD=F ESCF= 3.436235 Diff=-0.970D-05 RMSDP= 0.738D-04. It= 11 PL= 0.533D-04 DiagD=F ESCF= 3.436253 Diff= 0.186D-04 RMSDP= 0.527D-04. It= 12 PL= 0.385D-04 DiagD=F ESCF= 3.436239 Diff=-0.140D-04 RMSDP= 0.133D-03. It= 13 PL= 0.222D-05 DiagD=F ESCF= 3.436188 Diff=-0.519D-04 RMSDP= 0.968D-06. It= 14 PL= 0.142D-05 DiagD=F ESCF= 3.436224 Diff= 0.367D-04 RMSDP= 0.103D-05. It= 15 PL= 0.859D-06 DiagD=F ESCF= 3.436224 Diff=-0.553D-08 RMSDP= 0.157D-05. It= 16 PL= 0.300D-06 DiagD=F ESCF= 3.436224 Diff=-0.863D-08 RMSDP= 0.271D-06. It= 17 PL= 0.231D-06 DiagD=F ESCF= 3.436224 Diff= 0.366D-08 RMSDP= 0.199D-06. 3-point extrapolation. It= 18 PL= 0.154D-06 DiagD=F ESCF= 3.436224 Diff=-0.200D-09 RMSDP= 0.450D-06. It= 19 PL= 0.607D-06 DiagD=F ESCF= 3.436224 Diff=-0.112D-09 RMSDP= 0.244D-06. It= 20 PL= 0.193D-06 DiagD=F ESCF= 3.436224 Diff= 0.208D-09 RMSDP= 0.174D-06. It= 21 PL= 0.135D-06 DiagD=F ESCF= 3.436224 Diff=-0.147D-09 RMSDP= 0.423D-06. It= 22 PL= 0.410D-07 DiagD=F ESCF= 3.436224 Diff=-0.537D-09 RMSDP= 0.142D-07. Energy= 0.126281386294 NIter= 23. Dipole moment= 0.089392 0.206548 0.050642 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045195982 -0.012750294 0.006408225 2 1 -0.024860448 -0.014492067 0.008986704 3 1 0.005387313 0.000060603 -0.003200723 4 6 -0.014729193 -0.027482344 -0.034716477 5 1 0.001705513 0.002382025 -0.000071182 6 6 -0.036944332 0.022872003 0.020118908 7 1 0.002178552 0.001141498 -0.001320541 8 6 0.049310148 0.009996994 0.023486730 9 1 -0.020558930 -0.019723964 0.002636161 10 1 0.000605345 0.002366487 0.002585858 11 6 -0.031384484 0.012589700 0.004953320 12 1 0.008825224 0.005742388 0.004160647 13 1 0.022958234 0.021628200 -0.006516561 14 6 -0.036921583 -0.021242588 -0.018510651 15 1 0.018449353 0.016597174 -0.007314832 16 1 0.010783308 0.000314186 -0.001685587 ------------------------------------------------------------------- Cartesian Forces: Max 0.049310148 RMS 0.018749767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034271425 RMS 0.007741959 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- -0.02023 0.00841 0.01755 0.02125 0.02207 Eigenvalues --- 0.02619 0.03265 0.03856 0.03941 0.04404 Eigenvalues --- 0.04506 0.04980 0.05192 0.06332 0.06846 Eigenvalues --- 0.07211 0.07553 0.07984 0.08979 0.09228 Eigenvalues --- 0.09609 0.10169 0.10802 0.13235 0.15981 Eigenvalues --- 0.15993 0.17908 0.19735 0.31326 0.31592 Eigenvalues --- 0.32602 0.32626 0.32683 0.33240 0.33483 Eigenvalues --- 0.33484 0.34085 0.34110 0.36307 0.39910 Eigenvalues --- 0.42352 0.459381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00959 -0.00847 -0.05748 0.27150 -0.10237 R6 R7 R8 R9 R10 1 -0.12714 0.00258 0.04904 -0.27812 0.00257 R11 R12 R13 R14 R15 1 -0.05764 -0.00945 -0.00857 0.25624 -0.04290 R16 R17 R18 R19 R20 1 -0.11081 -0.02075 -0.01991 -0.06541 -0.02078 R21 A1 A2 A3 A4 1 -0.02079 0.01643 0.03498 0.03710 0.00958 A5 A6 A7 A8 A9 1 0.01865 -0.02817 -0.02835 0.01905 0.00937 A10 A11 A12 A13 A14 1 0.03753 0.03713 0.01668 0.03350 0.03692 A15 A16 A17 A18 A19 1 0.02946 0.03190 0.03458 0.03571 -0.17929 A20 A21 A22 A23 A24 1 0.03239 -0.05932 -0.05115 -0.16708 0.00808 A25 A26 A27 A28 A29 1 -0.05646 -0.16892 0.00869 -0.03212 -0.13661 A30 D1 D2 D3 D4 1 -0.04835 0.29098 0.29383 0.06016 0.06301 D5 D6 D7 D8 D9 1 -0.00263 0.00085 0.00068 0.00416 -0.29315 D10 D11 D12 D13 D14 1 -0.06195 -0.29017 -0.05897 -0.23385 0.00115 D15 D16 D17 D18 D19 1 -0.00218 0.23282 0.04261 0.04546 0.00768 D20 D21 D22 D23 D24 1 -0.02613 0.01785 -0.04335 -0.07717 -0.03318 D25 D26 D27 D28 D29 1 -0.01990 -0.05372 -0.00974 -0.06893 -0.06595 D30 D31 D32 D33 D34 1 0.04561 0.06545 0.04580 0.02922 0.04906 D35 D36 D37 D38 D39 1 0.02941 0.06319 0.08303 0.06338 -0.02033 D40 D41 D42 D43 1 -0.19247 0.04253 -0.06172 0.16996 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00959 -0.00959 -0.05082 -0.02023 2 R2 0.00847 -0.00847 0.00024 0.00841 3 R3 0.05748 -0.05748 0.00128 0.01755 4 R4 -0.27150 0.27150 -0.00022 0.02125 5 R5 0.10237 -0.10237 0.00050 0.02207 6 R6 0.12714 -0.12714 0.00869 0.02619 7 R7 -0.00258 0.00258 0.00190 0.03265 8 R8 -0.04904 0.04904 -0.00243 0.03856 9 R9 0.27812 -0.27812 0.00379 0.03941 10 R10 -0.00257 0.00257 -0.00116 0.04404 11 R11 0.05764 -0.05764 -0.00067 0.04506 12 R12 0.00945 -0.00945 0.00791 0.04980 13 R13 0.00857 -0.00857 0.00023 0.05192 14 R14 -0.25624 0.25624 -0.00055 0.06332 15 R15 0.04290 -0.04290 0.00043 0.06846 16 R16 0.11081 -0.11081 -0.00788 0.07211 17 R17 0.02075 -0.02075 0.00227 0.07553 18 R18 0.01991 -0.01991 0.00444 0.07984 19 R19 0.06541 -0.06541 0.00216 0.08979 20 R20 0.02078 -0.02078 -0.00494 0.09228 21 R21 0.02079 -0.02079 -0.00380 0.09609 22 A1 -0.01643 0.01643 0.00081 0.10169 23 A2 -0.03498 0.03498 0.00040 0.10802 24 A3 -0.03710 0.03710 0.00422 0.13235 25 A4 -0.00958 0.00958 0.00006 0.15981 26 A5 -0.01865 0.01865 0.00003 0.15993 27 A6 0.02817 -0.02817 0.00022 0.17908 28 A7 0.02835 -0.02835 -0.00012 0.19735 29 A8 -0.01905 0.01905 -0.00046 0.31326 30 A9 -0.00937 0.00937 -0.00120 0.31592 31 A10 -0.03753 0.03753 0.00021 0.32602 32 A11 -0.03713 0.03713 -0.00018 0.32626 33 A12 -0.01668 0.01668 0.00597 0.32683 34 A13 -0.03350 0.03350 0.00220 0.33240 35 A14 -0.03692 0.03692 0.00008 0.33483 36 A15 -0.02946 0.02946 0.00004 0.33484 37 A16 -0.03190 0.03190 0.00439 0.34085 38 A17 -0.03458 0.03458 -0.00008 0.34110 39 A18 -0.03571 0.03571 0.00518 0.36307 40 A19 0.17929 -0.17929 0.00222 0.39910 41 A20 -0.03239 0.03239 0.00772 0.42352 42 A21 0.05932 -0.05932 -0.01716 0.45938 43 A22 0.05115 -0.05115 0.000001000.00000 44 A23 0.16708 -0.16708 0.000001000.00000 45 A24 -0.00808 0.00808 0.000001000.00000 46 A25 0.05646 -0.05646 0.000001000.00000 47 A26 0.16892 -0.16892 0.000001000.00000 48 A27 -0.00869 0.00869 0.000001000.00000 49 A28 0.03212 -0.03212 0.000001000.00000 50 A29 0.13661 -0.13661 0.000001000.00000 51 A30 0.04835 -0.04835 0.000001000.00000 52 D1 -0.29098 0.29098 0.000001000.00000 53 D2 -0.29383 0.29383 0.000001000.00000 54 D3 -0.06016 0.06016 0.000001000.00000 55 D4 -0.06301 0.06301 0.000001000.00000 56 D5 0.00263 -0.00263 0.000001000.00000 57 D6 -0.00085 0.00085 0.000001000.00000 58 D7 -0.00068 0.00068 0.000001000.00000 59 D8 -0.00416 0.00416 0.000001000.00000 60 D9 0.29315 -0.29315 0.000001000.00000 61 D10 0.06195 -0.06195 0.000001000.00000 62 D11 0.29017 -0.29017 0.000001000.00000 63 D12 0.05897 -0.05897 0.000001000.00000 64 D13 0.23385 -0.23385 0.000001000.00000 65 D14 -0.00115 0.00115 0.000001000.00000 66 D15 0.00218 -0.00218 0.000001000.00000 67 D16 -0.23282 0.23282 0.000001000.00000 68 D17 -0.04261 0.04261 0.000001000.00000 69 D18 -0.04546 0.04546 0.000001000.00000 70 D19 -0.00768 0.00768 0.000001000.00000 71 D20 0.02613 -0.02613 0.000001000.00000 72 D21 -0.01785 0.01785 0.000001000.00000 73 D22 0.04335 -0.04335 0.000001000.00000 74 D23 0.07717 -0.07717 0.000001000.00000 75 D24 0.03318 -0.03318 0.000001000.00000 76 D25 0.01990 -0.01990 0.000001000.00000 77 D26 0.05372 -0.05372 0.000001000.00000 78 D27 0.00974 -0.00974 0.000001000.00000 79 D28 0.06893 -0.06893 0.000001000.00000 80 D29 0.06595 -0.06595 0.000001000.00000 81 D30 -0.04561 0.04561 0.000001000.00000 82 D31 -0.06545 0.06545 0.000001000.00000 83 D32 -0.04580 0.04580 0.000001000.00000 84 D33 -0.02922 0.02922 0.000001000.00000 85 D34 -0.04906 0.04906 0.000001000.00000 86 D35 -0.02941 0.02941 0.000001000.00000 87 D36 -0.06319 0.06319 0.000001000.00000 88 D37 -0.08303 0.08303 0.000001000.00000 89 D38 -0.06338 0.06338 0.000001000.00000 90 D39 0.02033 -0.02033 0.000001000.00000 91 D40 0.19247 -0.19247 0.000001000.00000 92 D41 -0.04253 0.04253 0.000001000.00000 93 D42 0.06172 -0.06172 0.000001000.00000 94 D43 -0.16996 0.16996 0.000001000.00000 RFO step: Lambda0=4.170054260D-02 Lambda=-6.74547741D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.02687580 RMS(Int)= 0.00068235 Iteration 2 RMS(Cart)= 0.00061095 RMS(Int)= 0.00024089 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00024089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09137 -0.00054 0.00000 -0.00313 -0.00312 2.08824 R2 2.08800 -0.00355 0.00000 -0.00421 -0.00421 2.08379 R3 2.63761 0.01377 0.00000 -0.01100 -0.01102 2.62659 R4 3.61828 -0.02038 0.00000 0.06824 0.06828 3.68656 R5 3.80326 0.00563 0.00000 -0.01260 -0.01260 3.79066 R6 3.76160 0.01097 0.00000 -0.01069 -0.01071 3.75089 R7 2.08394 0.00001 0.00000 0.00073 0.00073 2.08467 R8 2.62555 -0.03427 0.00000 0.00371 0.00370 2.62925 R9 4.68187 0.01264 0.00000 -0.07788 -0.07790 4.60397 R10 2.08396 -0.00007 0.00000 0.00066 0.00066 2.08462 R11 2.63661 0.02080 0.00000 -0.00942 -0.00940 2.62721 R12 2.09070 0.00008 0.00000 -0.00275 -0.00275 2.08795 R13 2.08848 -0.00317 0.00000 -0.00408 -0.00408 2.08440 R14 3.57838 -0.02060 0.00000 0.06175 0.06178 3.64016 R15 3.96993 0.00521 0.00000 0.00469 0.00468 3.97461 R16 3.80993 0.00987 0.00000 -0.00831 -0.00832 3.80161 R17 2.06397 0.00690 0.00000 -0.00280 -0.00280 2.06117 R18 2.06187 0.00832 0.00000 -0.00184 -0.00184 2.06003 R19 2.69455 0.00814 0.00000 -0.01660 -0.01659 2.67795 R20 2.06257 0.00820 0.00000 -0.00227 -0.00226 2.06031 R21 2.06416 0.00725 0.00000 -0.00261 -0.00261 2.06155 A1 1.98748 -0.00103 0.00000 0.00654 0.00611 1.99359 A2 2.14787 -0.00151 0.00000 0.00446 0.00349 2.15136 A3 2.06369 -0.00099 0.00000 0.01156 0.01141 2.07510 A4 2.07332 -0.00013 0.00000 0.00638 0.00662 2.07994 A5 2.15731 -0.00205 0.00000 -0.00390 -0.00445 2.15285 A6 2.05231 0.00212 0.00000 -0.00273 -0.00249 2.04982 A7 2.05288 0.00338 0.00000 -0.00215 -0.00194 2.05094 A8 2.15591 -0.00467 0.00000 -0.00523 -0.00575 2.15016 A9 2.07409 0.00120 0.00000 0.00701 0.00721 2.08130 A10 2.13177 -0.00227 0.00000 0.00491 0.00412 2.13589 A11 2.06581 -0.00105 0.00000 0.01178 0.01163 2.07744 A12 1.99798 -0.00106 0.00000 0.00494 0.00452 2.00251 A13 2.08708 -0.00051 0.00000 0.00724 0.00643 2.09351 A14 2.03705 -0.00189 0.00000 0.01140 0.01117 2.04821 A15 2.06296 -0.00135 0.00000 0.00710 0.00638 2.06934 A16 2.07744 -0.00099 0.00000 0.00650 0.00591 2.08335 A17 2.03860 -0.00252 0.00000 0.00992 0.00969 2.04829 A18 2.06720 -0.00175 0.00000 0.00669 0.00615 2.07336 A19 1.34989 0.01441 0.00000 -0.03410 -0.03399 1.31589 A20 1.97348 -0.00868 0.00000 -0.00211 -0.00194 1.97154 A21 1.76615 0.00279 0.00000 -0.01657 -0.01667 1.74948 A22 1.79351 0.00097 0.00000 -0.01577 -0.01595 1.77756 A23 1.39205 0.01406 0.00000 -0.03065 -0.03053 1.36152 A24 1.90982 -0.00467 0.00000 -0.00355 -0.00336 1.90647 A25 1.70957 0.00392 0.00000 -0.01262 -0.01240 1.69717 A26 1.37666 0.01034 0.00000 -0.03622 -0.03604 1.34062 A27 2.03147 -0.00565 0.00000 -0.00720 -0.00737 2.02410 A28 1.92250 -0.00101 0.00000 -0.01198 -0.01214 1.91036 A29 1.48270 0.01038 0.00000 -0.02546 -0.02536 1.45734 A30 1.72330 0.00208 0.00000 -0.01186 -0.01164 1.71167 D1 2.59482 -0.00911 0.00000 0.09632 0.09644 2.69125 D2 -0.57147 -0.01186 0.00000 0.08384 0.08393 -0.48754 D3 -0.09084 0.00019 0.00000 0.03681 0.03673 -0.05411 D4 3.02606 -0.00256 0.00000 0.02432 0.02422 3.05028 D5 -3.11882 0.00270 0.00000 0.01288 0.01283 -3.10599 D6 -0.00411 -0.00139 0.00000 -0.00314 -0.00316 -0.00727 D7 -0.00165 -0.00005 0.00000 0.00066 0.00064 -0.00100 D8 3.11307 -0.00414 0.00000 -0.01536 -0.01535 3.09772 D9 0.57191 0.01277 0.00000 -0.07997 -0.08008 0.49183 D10 -3.03152 0.00163 0.00000 -0.02489 -0.02475 -3.05627 D11 -2.59687 0.00866 0.00000 -0.09632 -0.09647 -2.69334 D12 0.08289 -0.00249 0.00000 -0.04123 -0.04115 0.04174 D13 -2.67634 0.01120 0.00000 -0.05462 -0.05481 -2.73115 D14 -0.00681 -0.00089 0.00000 -0.00183 -0.00183 -0.00864 D15 0.00717 0.00270 0.00000 0.00472 0.00473 0.01190 D16 2.67670 -0.00940 0.00000 0.05751 0.05772 2.73441 D17 -2.25572 0.00975 0.00000 0.04552 0.04549 -2.21022 D18 0.86118 0.00700 0.00000 0.03303 0.03299 0.89417 D19 -0.78687 -0.00411 0.00000 -0.01917 -0.01890 -0.80577 D20 -2.85892 -0.00354 0.00000 -0.02655 -0.02643 -2.88535 D21 1.39781 -0.00662 0.00000 -0.01778 -0.01761 1.38020 D22 1.14707 0.00079 0.00000 -0.02451 -0.02437 1.12270 D23 -0.92498 0.00136 0.00000 -0.03189 -0.03189 -0.95687 D24 -2.95143 -0.00172 0.00000 -0.02312 -0.02308 -2.97451 D25 -2.91105 -0.00351 0.00000 -0.02291 -0.02285 -2.93390 D26 1.30009 -0.00294 0.00000 -0.03029 -0.03037 1.26972 D27 -0.72637 -0.00602 0.00000 -0.02152 -0.02156 -0.74792 D28 -0.92581 -0.00421 0.00000 -0.03457 -0.03452 -0.96034 D29 2.18859 -0.00833 0.00000 -0.05091 -0.05092 2.13767 D30 0.84147 0.00473 0.00000 0.03048 0.03051 0.87198 D31 -1.23738 0.00204 0.00000 0.03420 0.03424 -1.20314 D32 2.98553 0.00254 0.00000 0.03045 0.03048 3.01601 D33 -1.26846 0.00495 0.00000 0.02902 0.02887 -1.23959 D34 2.93587 0.00226 0.00000 0.03274 0.03261 2.96847 D35 0.87559 0.00275 0.00000 0.02899 0.02885 0.90444 D36 3.05119 0.00153 0.00000 0.03300 0.03295 3.08414 D37 0.97234 -0.00116 0.00000 0.03673 0.03669 1.00902 D38 -1.08794 -0.00067 0.00000 0.03298 0.03292 -1.05501 D39 -0.06772 0.00013 0.00000 -0.00524 -0.00517 -0.07289 D40 1.59969 0.01178 0.00000 -0.04064 -0.04074 1.55895 D41 -2.01396 -0.00032 0.00000 0.01215 0.01224 -2.00173 D42 1.93943 -0.00045 0.00000 -0.01922 -0.01924 1.92020 D43 -1.66024 -0.00895 0.00000 0.04012 0.04030 -1.61994 Item Value Threshold Converged? Maximum Force 0.034271 0.000450 NO RMS Force 0.007742 0.000300 NO Maximum Displacement 0.078433 0.001800 NO RMS Displacement 0.026933 0.001200 NO Predicted change in Energy= 8.692490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233952 0.976877 1.198058 2 1 0 0.795989 0.142700 1.655662 3 1 0 -0.087322 1.752166 1.913349 4 6 0 -0.424643 0.874002 -0.021606 5 1 0 -1.284891 1.533816 -0.225521 6 6 0 -0.030370 0.003368 -1.032730 7 1 0 -0.602314 0.025270 -1.975762 8 6 0 1.067196 -0.842933 -0.923421 9 1 0 1.421741 -1.229478 0.049040 10 1 0 1.367088 -1.446070 -1.796881 11 6 0 2.068449 1.223206 0.581832 12 1 0 2.558116 1.075025 1.545132 13 1 0 1.598268 2.179415 0.351711 14 6 0 2.479104 0.394292 -0.491700 15 1 0 2.327499 0.732873 -1.516913 16 1 0 3.265188 -0.334722 -0.289894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105051 0.000000 3 H 1.102693 1.853921 0.000000 4 C 1.389932 2.199539 2.151513 0.000000 5 H 2.154912 3.131152 2.461019 1.103161 0.000000 6 C 2.448265 2.815978 3.426503 1.391340 2.137214 7 H 3.417313 3.893106 4.286323 2.137905 2.409350 8 C 2.916621 2.774291 4.014314 2.446777 3.415891 9 H 2.756645 2.203559 3.826633 2.799777 3.877762 10 H 4.015511 3.843227 5.109778 3.427045 4.287410 11 C 1.950844 1.984883 2.588453 2.588743 3.463118 12 H 2.351985 1.996633 2.755440 3.375193 4.256103 13 H 2.005931 2.547970 2.337194 2.436317 3.010416 14 C 2.869737 2.739952 3.770229 2.980412 3.941703 15 H 3.437084 3.571982 4.317062 3.135306 3.919000 16 H 3.622525 3.179632 4.522025 3.892023 4.919228 6 7 8 9 10 6 C 0.000000 7 H 1.103135 0.000000 8 C 1.390260 2.156029 0.000000 9 H 2.190608 3.125862 1.104898 0.000000 10 H 2.153529 2.464829 1.103015 1.859388 0.000000 11 C 2.915451 3.887070 2.745401 2.591864 3.643517 12 H 3.807109 4.846338 3.463403 2.973277 4.352415 13 H 3.050298 3.860056 3.323038 3.426853 4.220667 14 C 2.596727 3.440022 1.926289 2.011726 2.515354 15 H 2.515184 3.048777 2.103273 2.668974 2.397615 16 H 3.395116 4.234302 2.343247 2.076959 2.666250 11 12 13 14 15 11 C 0.000000 12 H 1.090724 0.000000 13 H 1.090120 1.888184 0.000000 14 C 1.417112 2.149029 2.161915 0.000000 15 H 2.170775 3.089721 2.473058 1.090268 0.000000 16 H 2.149240 2.419640 3.084017 1.090924 1.877391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.416102 0.536288 0.429833 2 1 0 -0.849226 0.826517 1.332915 3 1 0 -2.359413 1.090043 0.290364 4 6 0 -1.253202 -0.685418 -0.212668 5 1 0 -2.088197 -1.097358 -0.804320 6 6 0 -0.065979 -1.410472 -0.187657 7 1 0 -0.032386 -2.352998 -0.759867 8 6 0 1.076189 -0.977969 0.476586 9 1 0 1.031601 -0.321176 1.363961 10 1 0 2.004267 -1.566886 0.384446 11 6 0 0.138456 1.497072 -0.252834 12 1 0 0.090876 2.342062 0.435212 13 1 0 -0.528257 1.458618 -1.114446 14 6 0 1.349916 0.763364 -0.300217 15 1 0 1.592826 0.189540 -1.194871 16 1 0 2.162238 1.094435 0.348351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4614523 4.2387533 2.5151968 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.2917324492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 9.788023 Diff= 0.545D+01 RMSDP= 0.243D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 4.118371 Diff=-0.567D+01 RMSDP= 0.633D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.718457 Diff=-0.400D+00 RMSDP= 0.305D-02. It= 4 PL= 0.169D-02 DiagD=F ESCF= 3.656274 Diff=-0.622D-01 RMSDP= 0.643D-03. It= 5 PL= 0.983D-03 DiagD=F ESCF= 3.670251 Diff= 0.140D-01 RMSDP= 0.437D-03. It= 6 PL= 0.594D-03 DiagD=F ESCF= 3.669252 Diff=-0.999D-03 RMSDP= 0.661D-03. It= 7 PL= 0.146D-03 DiagD=F ESCF= 3.667705 Diff=-0.155D-02 RMSDP= 0.141D-03. It= 8 PL= 0.113D-03 DiagD=F ESCF= 3.668283 Diff= 0.578D-03 RMSDP= 0.107D-03. 3-point extrapolation. It= 9 PL= 0.855D-04 DiagD=F ESCF= 3.668226 Diff=-0.573D-04 RMSDP= 0.302D-03. It= 10 PL= 0.367D-03 DiagD=F ESCF= 3.668205 Diff=-0.204D-04 RMSDP= 0.123D-03. It= 11 PL= 0.967D-04 DiagD=F ESCF= 3.668247 Diff= 0.415D-04 RMSDP= 0.909D-04. It= 12 PL= 0.729D-04 DiagD=F ESCF= 3.668205 Diff=-0.414D-04 RMSDP= 0.272D-03. It= 13 PL= 0.484D-05 DiagD=F ESCF= 3.667995 Diff=-0.211D-03 RMSDP= 0.110D-05. It= 14 PL= 0.165D-05 DiagD=F ESCF= 3.668152 Diff= 0.157D-03 RMSDP= 0.844D-06. It= 15 PL= 0.892D-06 DiagD=F ESCF= 3.668152 Diff=-0.409D-08 RMSDP= 0.882D-06. It= 16 PL= 0.275D-06 DiagD=F ESCF= 3.668152 Diff=-0.311D-08 RMSDP= 0.267D-06. It= 17 PL= 0.247D-06 DiagD=F ESCF= 3.668152 Diff= 0.667D-09 RMSDP= 0.201D-06. 3-point extrapolation. It= 18 PL= 0.169D-06 DiagD=F ESCF= 3.668152 Diff=-0.197D-09 RMSDP= 0.506D-06. It= 19 PL= 0.693D-06 DiagD=F ESCF= 3.668152 Diff=-0.102D-09 RMSDP= 0.237D-06. It= 20 PL= 0.206D-06 DiagD=F ESCF= 3.668152 Diff= 0.182D-09 RMSDP= 0.175D-06. It= 21 PL= 0.179D-06 DiagD=F ESCF= 3.668152 Diff=-0.150D-09 RMSDP= 0.529D-06. It= 22 PL= 0.519D-07 DiagD=F ESCF= 3.668152 Diff=-0.804D-09 RMSDP= 0.166D-07. Energy= 0.134804740065 NIter= 23. Dipole moment= 0.112329 0.201246 0.053834 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029467169 -0.012880650 0.006490653 2 1 -0.023079257 -0.014756326 0.009107093 3 1 0.004735585 0.000764906 -0.002567926 4 6 -0.014797904 -0.022121920 -0.026327840 5 1 0.001877779 0.002086140 0.000419808 6 6 -0.030692072 0.016185082 0.014591125 7 1 0.002420777 0.000624363 -0.000947718 8 6 0.035459927 0.005049023 0.018397273 9 1 -0.019383652 -0.019581611 0.003514360 10 1 0.000738290 0.002123058 0.001708506 11 6 -0.016513559 0.010151577 -0.002626249 12 1 0.008133332 0.005597467 0.004836849 13 1 0.021613068 0.022317276 -0.005773594 14 6 -0.028009585 -0.010573568 -0.010287907 15 1 0.017620767 0.015643860 -0.008520817 16 1 0.010409333 -0.000628676 -0.002013616 ------------------------------------------------------------------- Cartesian Forces: Max 0.035459927 RMS 0.014732742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025385169 RMS 0.006297623 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- -0.03132 0.00833 0.01786 0.02125 0.02227 Eigenvalues --- 0.02545 0.03252 0.03775 0.03937 0.04294 Eigenvalues --- 0.04508 0.04893 0.05142 0.06262 0.06773 Eigenvalues --- 0.07452 0.07610 0.08116 0.08978 0.09312 Eigenvalues --- 0.09607 0.10092 0.10787 0.13240 0.15976 Eigenvalues --- 0.15983 0.17752 0.19676 0.31548 0.31780 Eigenvalues --- 0.32613 0.32626 0.32834 0.33377 0.33483 Eigenvalues --- 0.33484 0.34083 0.34110 0.36233 0.39986 Eigenvalues --- 0.42342 0.459631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00923 0.00750 0.05955 -0.27656 0.10874 R6 R7 R8 R9 R10 1 0.13672 -0.00253 -0.05441 0.27480 -0.00255 R11 R12 R13 R14 R15 1 0.06019 0.00923 0.00769 -0.26199 0.04947 R16 R17 R18 R19 R20 1 0.11945 0.02194 0.02124 0.06651 0.02198 R21 A1 A2 A3 A4 1 0.02205 -0.01250 -0.02878 -0.03554 -0.00880 A5 A6 A7 A8 A9 1 -0.02067 0.02917 0.02961 -0.02175 -0.00828 A10 A11 A12 A13 A14 1 -0.03274 -0.03532 -0.01290 -0.02699 -0.03502 A15 A16 A17 A18 A19 1 -0.02492 -0.02765 -0.03276 -0.03164 0.18471 A20 A21 A22 A23 A24 1 -0.03781 0.05908 0.05061 0.17241 -0.01121 A25 A26 A27 A28 A29 1 0.05681 0.17255 -0.01266 0.03116 0.14131 A30 D1 D2 D3 D4 1 0.04766 -0.28415 -0.29346 -0.05023 -0.05954 D5 D6 D7 D8 D9 1 0.00947 -0.00212 -0.00042 -0.01201 0.29423 D10 D11 D12 D13 D14 1 0.05775 0.28332 0.04684 0.23917 -0.00230 D15 D16 D17 D18 D19 1 0.00433 -0.23714 -0.02724 -0.03655 -0.02036 D20 D21 D22 D23 D24 1 0.01603 -0.03041 0.03607 0.07246 0.02602 D25 D26 D27 D28 D29 1 0.01160 0.04799 0.00155 0.06214 0.05123 D30 D31 D32 D33 D34 1 -0.03729 -0.05806 -0.03762 -0.01763 -0.03840 D35 D36 D37 D38 D39 1 -0.01796 -0.05490 -0.07567 -0.05523 0.01992 D40 D41 D42 D43 1 0.19860 -0.04287 0.06050 -0.17434 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00923 0.00923 0.04331 -0.03132 2 R2 0.00750 0.00750 0.00031 0.00833 3 R3 0.05955 0.05955 0.00037 0.01786 4 R4 -0.27656 -0.27656 -0.00028 0.02125 5 R5 0.10874 0.10874 0.00088 0.02227 6 R6 0.13672 0.13672 0.00778 0.02545 7 R7 -0.00253 -0.00253 0.00128 0.03252 8 R8 -0.05441 -0.05441 0.00337 0.03775 9 R9 0.27480 0.27480 0.00274 0.03937 10 R10 -0.00255 -0.00255 -0.00110 0.04294 11 R11 0.06019 0.06019 -0.00066 0.04508 12 R12 0.00923 0.00923 0.00740 0.04893 13 R13 0.00769 0.00769 0.00049 0.05142 14 R14 -0.26199 -0.26199 -0.00046 0.06262 15 R15 0.04947 0.04947 -0.00002 0.06773 16 R16 0.11945 0.11945 -0.00152 0.07452 17 R17 0.02194 0.02194 0.00261 0.07610 18 R18 0.02124 0.02124 -0.00251 0.08116 19 R19 0.06651 0.06651 -0.00045 0.08978 20 R20 0.02198 0.02198 -0.00411 0.09312 21 R21 0.02205 0.02205 -0.00332 0.09607 22 A1 -0.01250 -0.01250 0.00087 0.10092 23 A2 -0.02878 -0.02878 0.00000 0.10787 24 A3 -0.03554 -0.03554 0.00377 0.13240 25 A4 -0.00880 -0.00880 -0.00047 0.15976 26 A5 -0.02067 -0.02067 0.00021 0.15983 27 A6 0.02917 0.02917 -0.00012 0.17752 28 A7 0.02961 0.02961 -0.00032 0.19676 29 A8 -0.02175 -0.02175 -0.00052 0.31548 30 A9 -0.00828 -0.00828 -0.00135 0.31780 31 A10 -0.03274 -0.03274 -0.00098 0.32613 32 A11 -0.03532 -0.03532 -0.00014 0.32626 33 A12 -0.01290 -0.01290 0.00484 0.32834 34 A13 -0.02699 -0.02699 0.00210 0.33377 35 A14 -0.03502 -0.03502 -0.00013 0.33483 36 A15 -0.02492 -0.02492 0.00002 0.33484 37 A16 -0.02765 -0.02765 0.00456 0.34083 38 A17 -0.03276 -0.03276 -0.00010 0.34110 39 A18 -0.03164 -0.03164 0.00303 0.36233 40 A19 0.18471 0.18471 0.00110 0.39986 41 A20 -0.03781 -0.03781 0.00596 0.42342 42 A21 0.05908 0.05908 -0.01294 0.45963 43 A22 0.05061 0.05061 0.000001000.00000 44 A23 0.17241 0.17241 0.000001000.00000 45 A24 -0.01121 -0.01121 0.000001000.00000 46 A25 0.05681 0.05681 0.000001000.00000 47 A26 0.17255 0.17255 0.000001000.00000 48 A27 -0.01266 -0.01266 0.000001000.00000 49 A28 0.03116 0.03116 0.000001000.00000 50 A29 0.14131 0.14131 0.000001000.00000 51 A30 0.04766 0.04766 0.000001000.00000 52 D1 -0.28415 -0.28415 0.000001000.00000 53 D2 -0.29346 -0.29346 0.000001000.00000 54 D3 -0.05023 -0.05023 0.000001000.00000 55 D4 -0.05954 -0.05954 0.000001000.00000 56 D5 0.00947 0.00947 0.000001000.00000 57 D6 -0.00212 -0.00212 0.000001000.00000 58 D7 -0.00042 -0.00042 0.000001000.00000 59 D8 -0.01201 -0.01201 0.000001000.00000 60 D9 0.29423 0.29423 0.000001000.00000 61 D10 0.05775 0.05775 0.000001000.00000 62 D11 0.28332 0.28332 0.000001000.00000 63 D12 0.04684 0.04684 0.000001000.00000 64 D13 0.23917 0.23917 0.000001000.00000 65 D14 -0.00230 -0.00230 0.000001000.00000 66 D15 0.00433 0.00433 0.000001000.00000 67 D16 -0.23714 -0.23714 0.000001000.00000 68 D17 -0.02724 -0.02724 0.000001000.00000 69 D18 -0.03655 -0.03655 0.000001000.00000 70 D19 -0.02036 -0.02036 0.000001000.00000 71 D20 0.01603 0.01603 0.000001000.00000 72 D21 -0.03041 -0.03041 0.000001000.00000 73 D22 0.03607 0.03607 0.000001000.00000 74 D23 0.07246 0.07246 0.000001000.00000 75 D24 0.02602 0.02602 0.000001000.00000 76 D25 0.01160 0.01160 0.000001000.00000 77 D26 0.04799 0.04799 0.000001000.00000 78 D27 0.00155 0.00155 0.000001000.00000 79 D28 0.06214 0.06214 0.000001000.00000 80 D29 0.05123 0.05123 0.000001000.00000 81 D30 -0.03729 -0.03729 0.000001000.00000 82 D31 -0.05806 -0.05806 0.000001000.00000 83 D32 -0.03762 -0.03762 0.000001000.00000 84 D33 -0.01763 -0.01763 0.000001000.00000 85 D34 -0.03840 -0.03840 0.000001000.00000 86 D35 -0.01796 -0.01796 0.000001000.00000 87 D36 -0.05490 -0.05490 0.000001000.00000 88 D37 -0.07567 -0.07567 0.000001000.00000 89 D38 -0.05523 -0.05523 0.000001000.00000 90 D39 0.01992 0.01992 0.000001000.00000 91 D40 0.19860 0.19860 0.000001000.00000 92 D41 -0.04287 -0.04287 0.000001000.00000 93 D42 0.06050 0.06050 0.000001000.00000 94 D43 -0.17434 -0.17434 0.000001000.00000 RFO step: Lambda0=3.039629278D-02 Lambda=-4.79791805D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.02483592 RMS(Int)= 0.00066831 Iteration 2 RMS(Cart)= 0.00058141 RMS(Int)= 0.00025277 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08824 -0.00087 0.00000 -0.00320 -0.00320 2.08504 R2 2.08379 -0.00251 0.00000 -0.00364 -0.00364 2.08014 R3 2.62659 0.00997 0.00000 -0.01356 -0.01361 2.61298 R4 3.68656 -0.01185 0.00000 0.08889 0.08890 3.77546 R5 3.79066 0.00789 0.00000 -0.00198 -0.00203 3.78863 R6 3.75089 0.01307 0.00000 -0.00053 -0.00055 3.75034 R7 2.08467 -0.00029 0.00000 0.00051 0.00051 2.08518 R8 2.62925 -0.02539 0.00000 0.00820 0.00820 2.63745 R9 4.60397 0.01323 0.00000 -0.06313 -0.06308 4.54089 R10 2.08462 -0.00043 0.00000 0.00041 0.00041 2.08503 R11 2.62721 0.01647 0.00000 -0.01193 -0.01191 2.61530 R12 2.08795 -0.00044 0.00000 -0.00296 -0.00296 2.08500 R13 2.08440 -0.00231 0.00000 -0.00364 -0.00364 2.08076 R14 3.64016 -0.01254 0.00000 0.08103 0.08105 3.72121 R15 3.97461 0.00749 0.00000 0.01510 0.01507 3.98968 R16 3.80161 0.01189 0.00000 0.00211 0.00211 3.80373 R17 2.06117 0.00716 0.00000 -0.00247 -0.00247 2.05870 R18 2.06003 0.00788 0.00000 -0.00178 -0.00177 2.05826 R19 2.67795 0.00447 0.00000 -0.02012 -0.02012 2.65784 R20 2.06031 0.00732 0.00000 -0.00235 -0.00234 2.05797 R21 2.06155 0.00755 0.00000 -0.00226 -0.00226 2.05929 A1 1.99359 -0.00081 0.00000 0.00563 0.00519 1.99879 A2 2.15136 -0.00067 0.00000 0.00313 0.00208 2.15344 A3 2.07510 -0.00093 0.00000 0.01148 0.01131 2.08642 A4 2.07994 -0.00056 0.00000 0.00516 0.00538 2.08532 A5 2.15285 -0.00184 0.00000 -0.00233 -0.00283 2.15002 A6 2.04982 0.00232 0.00000 -0.00321 -0.00300 2.04683 A7 2.05094 0.00348 0.00000 -0.00280 -0.00262 2.04832 A8 2.15016 -0.00425 0.00000 -0.00335 -0.00383 2.14633 A9 2.08130 0.00062 0.00000 0.00556 0.00573 2.08703 A10 2.13589 -0.00140 0.00000 0.00429 0.00346 2.13935 A11 2.07744 -0.00095 0.00000 0.01143 0.01126 2.08870 A12 2.00251 -0.00088 0.00000 0.00365 0.00322 2.00573 A13 2.09351 -0.00064 0.00000 0.00400 0.00310 2.09662 A14 2.04821 -0.00139 0.00000 0.01216 0.01187 2.06008 A15 2.06934 -0.00046 0.00000 0.00744 0.00664 2.07598 A16 2.08335 -0.00007 0.00000 0.00663 0.00597 2.08932 A17 2.04829 -0.00186 0.00000 0.01091 0.01064 2.05893 A18 2.07336 -0.00194 0.00000 0.00390 0.00331 2.07667 A19 1.31589 0.01174 0.00000 -0.03748 -0.03738 1.27851 A20 1.97154 -0.00766 0.00000 -0.00124 -0.00108 1.97046 A21 1.74948 0.00266 0.00000 -0.01600 -0.01609 1.73339 A22 1.77756 0.00120 0.00000 -0.01446 -0.01459 1.76297 A23 1.36152 0.01157 0.00000 -0.03334 -0.03323 1.32829 A24 1.90647 -0.00409 0.00000 -0.00325 -0.00308 1.90338 A25 1.69717 0.00355 0.00000 -0.01295 -0.01274 1.68443 A26 1.34062 0.00790 0.00000 -0.03939 -0.03924 1.30137 A27 2.02410 -0.00500 0.00000 -0.00729 -0.00737 2.01673 A28 1.91036 -0.00075 0.00000 -0.01186 -0.01195 1.89841 A29 1.45734 0.00811 0.00000 -0.02847 -0.02838 1.42896 A30 1.71167 0.00201 0.00000 -0.01161 -0.01139 1.70028 D1 2.69125 -0.00746 0.00000 0.09692 0.09701 2.78826 D2 -0.48754 -0.00994 0.00000 0.08436 0.08444 -0.40310 D3 -0.05411 -0.00004 0.00000 0.03468 0.03460 -0.01951 D4 3.05028 -0.00251 0.00000 0.02212 0.02203 3.07231 D5 -3.10599 0.00252 0.00000 0.01310 0.01303 -3.09297 D6 -0.00727 -0.00133 0.00000 -0.00315 -0.00319 -0.01046 D7 -0.00100 0.00003 0.00000 0.00091 0.00088 -0.00012 D8 3.09772 -0.00382 0.00000 -0.01534 -0.01533 3.08239 D9 0.49183 0.01124 0.00000 -0.07858 -0.07868 0.41315 D10 -3.05627 0.00174 0.00000 -0.02183 -0.02172 -3.07800 D11 -2.69334 0.00739 0.00000 -0.09530 -0.09545 -2.78879 D12 0.04174 -0.00211 0.00000 -0.03855 -0.03849 0.00325 D13 -2.73115 0.00946 0.00000 -0.05656 -0.05672 -2.78787 D14 -0.00864 -0.00086 0.00000 -0.00114 -0.00114 -0.00977 D15 0.01190 0.00276 0.00000 0.00643 0.00646 0.01836 D16 2.73441 -0.00756 0.00000 0.06185 0.06205 2.79646 D17 -2.21022 0.00824 0.00000 0.04210 0.04209 -2.16813 D18 0.89417 0.00576 0.00000 0.02954 0.02952 0.92369 D19 -0.80577 -0.00392 0.00000 -0.01582 -0.01552 -0.82129 D20 -2.88535 -0.00268 0.00000 -0.02191 -0.02178 -2.90713 D21 1.38020 -0.00568 0.00000 -0.01352 -0.01334 1.36686 D22 1.12270 0.00028 0.00000 -0.02282 -0.02266 1.10004 D23 -0.95687 0.00152 0.00000 -0.02890 -0.02892 -0.98580 D24 -2.97451 -0.00148 0.00000 -0.02052 -0.02048 -2.99499 D25 -2.93390 -0.00330 0.00000 -0.02029 -0.02024 -2.95414 D26 1.26972 -0.00206 0.00000 -0.02637 -0.02651 1.24321 D27 -0.74792 -0.00506 0.00000 -0.01799 -0.01807 -0.76599 D28 -0.96034 -0.00310 0.00000 -0.03056 -0.03055 -0.99089 D29 2.13767 -0.00694 0.00000 -0.04728 -0.04731 2.09037 D30 0.87198 0.00375 0.00000 0.02487 0.02492 0.89690 D31 -1.20314 0.00112 0.00000 0.02829 0.02835 -1.17479 D32 3.01601 0.00238 0.00000 0.02656 0.02659 3.04261 D33 -1.23959 0.00398 0.00000 0.02259 0.02246 -1.21713 D34 2.96847 0.00135 0.00000 0.02602 0.02589 2.99436 D35 0.90444 0.00261 0.00000 0.02429 0.02413 0.92857 D36 3.08414 0.00121 0.00000 0.02810 0.02805 3.11219 D37 1.00902 -0.00143 0.00000 0.03153 0.03148 1.04050 D38 -1.05501 -0.00017 0.00000 0.02980 0.02972 -1.02529 D39 -0.07289 0.00027 0.00000 -0.00365 -0.00359 -0.07648 D40 1.55895 0.00962 0.00000 -0.04251 -0.04261 1.51634 D41 -2.00173 -0.00069 0.00000 0.01290 0.01298 -1.98875 D42 1.92020 0.00011 0.00000 -0.01770 -0.01771 1.90249 D43 -1.61994 -0.00659 0.00000 0.04529 0.04547 -1.57446 Item Value Threshold Converged? Maximum Force 0.025385 0.000450 NO RMS Force 0.006298 0.000300 NO Maximum Displacement 0.072551 0.001800 NO RMS Displacement 0.024896 0.001200 NO Predicted change in Energy= 6.542311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213223 0.956683 1.202971 2 1 0 0.814439 0.134856 1.627869 3 1 0 -0.107541 1.713774 1.934821 4 6 0 -0.424935 0.878378 -0.021187 5 1 0 -1.260744 1.563887 -0.242688 6 6 0 -0.029347 0.003818 -1.034387 7 1 0 -0.577600 0.054337 -1.990552 8 6 0 1.047058 -0.856940 -0.908768 9 1 0 1.424873 -1.196672 0.070610 10 1 0 1.348660 -1.481072 -1.764279 11 6 0 2.089254 1.230414 0.572784 12 1 0 2.567243 1.084780 1.540845 13 1 0 1.570884 2.162974 0.353811 14 6 0 2.496080 0.410752 -0.495295 15 1 0 2.304372 0.725038 -1.520215 16 1 0 3.277132 -0.325199 -0.305983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103358 0.000000 3 H 1.100764 1.853982 0.000000 4 C 1.382728 2.192774 2.150487 0.000000 5 H 2.152023 3.138072 2.468580 1.103432 0.000000 6 C 2.443882 2.795845 3.427282 1.395679 2.139378 7 H 3.411483 3.877787 4.287569 2.140269 2.408413 8 C 2.905847 2.733550 4.003457 2.442518 3.410281 9 H 2.717954 2.137908 3.780777 2.781376 3.864114 10 H 4.004552 3.795165 5.100088 3.427975 4.289056 11 C 1.997888 1.984592 2.629581 2.607275 3.463912 12 H 2.381592 1.995558 2.775846 3.381668 4.250178 13 H 2.004858 2.511712 2.349147 2.402937 2.955137 14 C 2.897168 2.722473 3.792384 2.995961 3.937925 15 H 3.441265 3.532513 4.328071 3.117646 3.878891 16 H 3.647973 3.164852 4.542536 3.903205 4.915788 6 7 8 9 10 6 C 0.000000 7 H 1.103352 0.000000 8 C 1.383956 2.154112 0.000000 9 H 2.185623 3.134217 1.103332 0.000000 10 H 2.153263 2.473694 1.101092 1.858361 0.000000 11 C 2.928482 3.881490 2.763732 2.565995 3.655475 12 H 3.813473 4.839692 3.475894 2.944762 4.358025 13 H 3.024861 3.815544 3.314872 3.374721 4.220753 14 C 2.614191 3.436617 1.969179 2.012845 2.550664 15 H 2.490468 2.996134 2.111246 2.645225 2.416583 16 H 3.401709 4.223835 2.370512 2.081382 2.679864 11 12 13 14 15 11 C 0.000000 12 H 1.089415 0.000000 13 H 1.089185 1.887931 0.000000 14 C 1.406466 2.145983 2.155748 0.000000 15 H 2.163868 3.093316 2.473385 1.089032 0.000000 16 H 2.145511 2.429559 3.088303 1.089727 1.877131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.340593 -0.708634 0.445626 2 1 0 0.702098 -0.918852 1.320573 3 1 0 2.195957 -1.391693 0.329586 4 6 0 1.337478 0.500217 -0.225646 5 1 0 2.201306 0.773937 -0.855280 6 6 0 0.259915 1.386784 -0.197739 7 1 0 0.341491 2.303370 -0.806509 8 6 0 -0.909515 1.129410 0.496180 9 1 0 -0.951248 0.436144 1.353492 10 1 0 -1.748743 1.839356 0.432350 11 6 0 -0.365943 -1.473415 -0.257512 12 1 0 -0.420904 -2.311451 0.436389 13 1 0 0.330731 -1.501290 -1.094286 14 6 0 -1.454263 -0.583901 -0.307239 15 1 0 -1.595016 0.048326 -1.182720 16 1 0 -2.305264 -0.780608 0.344380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4507582 4.1793707 2.5071971 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.1567174860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.732D+00 DiagD=T ESCF= 109.962961 Diff= 0.106D+03 RMSDP= 0.243D+00. It= 2 PL= 0.523D-01 DiagD=T ESCF= 23.406627 Diff=-0.866D+02 RMSDP= 0.487D-01. It= 3 PL= 0.300D-01 DiagD=F ESCF= 7.514022 Diff=-0.159D+02 RMSDP= 0.446D-01. It= 4 PL= 0.927D-02 DiagD=F ESCF= -0.374486 Diff=-0.789D+01 RMSDP= 0.705D-02. It= 5 PL= 0.586D-02 DiagD=F ESCF= 3.945926 Diff= 0.432D+01 RMSDP= 0.379D-02. It= 6 PL= 0.260D-02 DiagD=F ESCF= 3.868390 Diff=-0.775D-01 RMSDP= 0.281D-02. It= 7 PL= 0.128D-02 DiagD=F ESCF= 3.837291 Diff=-0.311D-01 RMSDP= 0.989D-03. It= 8 PL= 0.807D-03 DiagD=F ESCF= 3.842584 Diff= 0.529D-02 RMSDP= 0.694D-03. It= 9 PL= 0.604D-03 DiagD=F ESCF= 3.840311 Diff=-0.227D-02 RMSDP= 0.191D-02. It= 10 PL= 0.247D-03 DiagD=F ESCF= 3.829909 Diff=-0.104D-01 RMSDP= 0.165D-03. It= 11 PL= 0.139D-03 DiagD=F ESCF= 3.837308 Diff= 0.740D-02 RMSDP= 0.548D-04. It= 12 PL= 0.527D-04 DiagD=F ESCF= 3.837293 Diff=-0.152D-04 RMSDP= 0.410D-04. It= 13 PL= 0.239D-04 DiagD=F ESCF= 3.837286 Diff=-0.700D-05 RMSDP= 0.151D-04. It= 14 PL= 0.147D-04 DiagD=F ESCF= 3.837286 Diff= 0.583D-06 RMSDP= 0.115D-04. 3-point extrapolation. It= 15 PL= 0.106D-04 DiagD=F ESCF= 3.837286 Diff=-0.630D-06 RMSDP= 0.330D-04. It= 16 PL= 0.478D-04 DiagD=F ESCF= 3.837285 Diff=-0.265D-06 RMSDP= 0.119D-04. It= 17 PL= 0.127D-04 DiagD=F ESCF= 3.837286 Diff= 0.553D-06 RMSDP= 0.101D-04. It= 18 PL= 0.932D-05 DiagD=F ESCF= 3.837286 Diff=-0.479D-06 RMSDP= 0.271D-04. It= 19 PL= 0.346D-05 DiagD=F ESCF= 3.837283 Diff=-0.211D-05 RMSDP= 0.241D-05. It= 20 PL= 0.260D-05 DiagD=F ESCF= 3.837285 Diff= 0.147D-05 RMSDP= 0.964D-06. It= 21 PL= 0.956D-06 DiagD=F ESCF= 3.837285 Diff=-0.467D-08 RMSDP= 0.786D-06. It= 22 PL= 0.449D-06 DiagD=F ESCF= 3.837285 Diff=-0.249D-08 RMSDP= 0.300D-06. It= 23 PL= 0.299D-06 DiagD=F ESCF= 3.837285 Diff= 0.212D-09 RMSDP= 0.226D-06. 3-point extrapolation. It= 24 PL= 0.214D-06 DiagD=F ESCF= 3.837285 Diff=-0.247D-09 RMSDP= 0.657D-06. It= 25 PL= 0.977D-06 DiagD=F ESCF= 3.837285 Diff=-0.106D-09 RMSDP= 0.232D-06. It= 26 PL= 0.248D-06 DiagD=F ESCF= 3.837285 Diff= 0.218D-09 RMSDP= 0.200D-06. It= 27 PL= 0.188D-06 DiagD=F ESCF= 3.837285 Diff=-0.182D-09 RMSDP= 0.546D-06. It= 28 PL= 0.584D-07 DiagD=F ESCF= 3.837285 Diff=-0.857D-09 RMSDP= 0.482D-07. Energy= 0.141020384727 NIter= 29. Dipole moment= -0.136231 -0.177176 0.061212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008013811 -0.013471028 0.005695732 2 1 -0.020109903 -0.013951024 0.008734786 3 1 0.004145157 0.001383346 -0.001979130 4 6 -0.013406846 -0.015259387 -0.014025521 5 1 0.001853992 0.001700108 0.000688962 6 6 -0.020922682 0.006700148 0.008171136 7 1 0.002360333 0.000214356 -0.000583798 8 6 0.015266553 -0.001561904 0.011916321 9 1 -0.017110711 -0.018343745 0.003948060 10 1 0.001062233 0.002035354 0.000869926 11 6 0.003768883 0.006280241 -0.014188691 12 1 0.006701032 0.005001335 0.005639336 13 1 0.019004709 0.021979878 -0.004580906 14 6 -0.015614166 0.005697259 0.001525627 15 1 0.015706820 0.013669642 -0.009553499 16 1 0.009280784 -0.002074580 -0.002278343 ------------------------------------------------------------------- Cartesian Forces: Max 0.021979878 RMS 0.010505324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015072176 RMS 0.004782824 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.06978 0.00825 0.01808 0.02125 0.02251 Eigenvalues --- 0.02838 0.03225 0.03731 0.04022 0.04222 Eigenvalues --- 0.04499 0.05088 0.05297 0.06188 0.06695 Eigenvalues --- 0.07438 0.07738 0.08817 0.08959 0.09601 Eigenvalues --- 0.09964 0.10060 0.10802 0.13279 0.15964 Eigenvalues --- 0.15981 0.17616 0.19638 0.31788 0.31986 Eigenvalues --- 0.32617 0.32626 0.33021 0.33484 0.33484 Eigenvalues --- 0.33526 0.34099 0.34110 0.36275 0.40086 Eigenvalues --- 0.42373 0.460521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01192 -0.00365 -0.08258 0.42473 0.02749 R6 R7 R8 R9 R10 1 0.02471 0.00016 0.09030 -0.12481 -0.00037 R11 R12 R13 R14 R15 1 -0.08013 -0.01333 -0.00491 0.40047 0.07898 R16 R17 R18 R19 R20 1 0.03404 -0.00695 -0.00838 -0.11256 -0.01397 R21 A1 A2 A3 A4 1 -0.00643 0.01179 0.01573 0.03231 0.00244 A5 A6 A7 A8 A9 1 0.01848 -0.02094 -0.02047 0.01798 0.00202 A10 A11 A12 A13 A14 1 0.02172 0.03237 0.00622 -0.00071 0.04302 A15 A16 A17 A18 A19 1 0.02784 0.02818 0.04247 0.00017 -0.16501 A20 A21 A22 A23 A24 1 0.01805 -0.04487 -0.03341 -0.15194 -0.00030 A25 A26 A27 A28 A29 1 -0.04376 -0.16793 -0.00329 -0.03127 -0.13682 A30 D1 D2 D3 D4 1 -0.03288 0.27022 0.26910 0.05028 0.04917 D5 D6 D7 D8 D9 1 0.00351 -0.00565 0.00301 -0.00615 -0.25043 D10 D11 D12 D13 D14 1 -0.04276 -0.26050 -0.05283 -0.21052 0.00182 D15 D16 D17 D18 D19 1 0.01429 0.22663 0.04405 0.04294 0.00004 D20 D21 D22 D23 D24 1 -0.01451 0.02121 -0.04607 -0.06062 -0.02490 D25 D26 D27 D28 D29 1 -0.02700 -0.04154 -0.00582 -0.05101 -0.06108 D30 D31 D32 D33 D34 1 0.02455 0.03781 0.04431 0.00822 0.02149 D35 D36 D37 D38 D39 1 0.02799 0.04300 0.05627 0.06277 -0.00788 D40 D41 D42 D43 1 -0.18077 0.03157 -0.03764 0.18718 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00861 -0.01192 -0.01778 -0.06978 2 R2 0.00618 -0.00365 0.00081 0.00825 3 R3 0.06157 -0.08258 0.00027 0.01808 4 R4 -0.27307 0.42473 -0.00035 0.02125 5 R5 0.12369 0.02749 0.00143 0.02251 6 R6 0.15688 0.02471 0.01598 0.02838 7 R7 -0.00255 0.00016 0.00247 0.03225 8 R8 -0.06061 0.09030 0.00746 0.03731 9 R9 0.27545 -0.12481 0.00682 0.04022 10 R10 -0.00262 -0.00037 0.00461 0.04222 11 R11 0.06306 -0.08013 -0.00119 0.04499 12 R12 0.00877 -0.01333 0.00530 0.05088 13 R13 0.00645 -0.00491 0.02554 0.05297 14 R14 -0.26062 0.40047 -0.00298 0.06188 15 R15 0.06514 0.07898 0.00411 0.06695 16 R16 0.13827 0.03404 0.00159 0.07438 17 R17 0.02396 -0.00695 -0.00045 0.07738 18 R18 0.02351 -0.00838 0.01193 0.08817 19 R19 0.06632 -0.11256 -0.00179 0.08959 20 R20 0.02390 -0.01397 -0.00577 0.09601 21 R21 0.02422 -0.00643 0.00601 0.09964 22 A1 -0.00817 0.01179 0.00256 0.10060 23 A2 -0.02286 0.01573 -0.00330 0.10802 24 A3 -0.03332 0.03231 0.00589 0.13279 25 A4 -0.00738 0.00244 -0.00071 0.15964 26 A5 -0.02472 0.01848 -0.00273 0.15981 27 A6 0.03126 -0.02094 -0.00163 0.17616 28 A7 0.03198 -0.02047 -0.00189 0.19638 29 A8 -0.02673 0.01798 -0.00147 0.31788 30 A9 -0.00650 0.00202 -0.00361 0.31986 31 A10 -0.02834 0.02172 -0.00141 0.32617 32 A11 -0.03290 0.03237 -0.00015 0.32626 33 A12 -0.00903 0.00622 0.00770 0.33021 34 A13 -0.02080 -0.00071 -0.00048 0.33484 35 A14 -0.03198 0.04302 -0.00066 0.33484 36 A15 -0.01968 0.02784 0.00482 0.33526 37 A16 -0.02276 0.02818 0.01018 0.34099 38 A17 -0.02995 0.04247 0.00062 0.34110 39 A18 -0.02838 0.00017 -0.00333 0.36275 40 A19 0.19191 -0.16501 -0.00141 0.40086 41 A20 -0.04568 0.01805 0.00402 0.42373 42 A21 0.05860 -0.04487 -0.01488 0.46052 43 A22 0.04976 -0.03341 0.000001000.00000 44 A23 0.17988 -0.15194 0.000001000.00000 45 A24 -0.01566 -0.00030 0.000001000.00000 46 A25 0.05755 -0.04376 0.000001000.00000 47 A26 0.17692 -0.16793 0.000001000.00000 48 A27 -0.01966 -0.00329 0.000001000.00000 49 A28 0.02912 -0.03127 0.000001000.00000 50 A29 0.14738 -0.13682 0.000001000.00000 51 A30 0.04709 -0.03288 0.000001000.00000 52 D1 -0.27072 0.27022 0.000001000.00000 53 D2 -0.29052 0.26910 0.000001000.00000 54 D3 -0.03503 0.05028 0.000001000.00000 55 D4 -0.05484 0.04917 0.000001000.00000 56 D5 0.02047 0.00351 0.000001000.00000 57 D6 -0.00432 -0.00565 0.000001000.00000 58 D7 0.00009 0.00301 0.000001000.00000 59 D8 -0.02471 -0.00615 0.000001000.00000 60 D9 0.29466 -0.25043 0.000001000.00000 61 D10 0.05239 -0.04276 0.000001000.00000 62 D11 0.27057 -0.26050 0.000001000.00000 63 D12 0.02829 -0.05283 0.000001000.00000 64 D13 0.24517 -0.21052 0.000001000.00000 65 D14 -0.00384 0.00182 0.000001000.00000 66 D15 0.00872 0.01429 0.000001000.00000 67 D16 -0.24029 0.22663 0.000001000.00000 68 D17 -0.00359 0.04405 0.000001000.00000 69 D18 -0.02340 0.04294 0.000001000.00000 70 D19 -0.03850 0.00004 0.000001000.00000 71 D20 0.00207 -0.01451 0.000001000.00000 72 D21 -0.04815 0.02121 0.000001000.00000 73 D22 0.02530 -0.04607 0.000001000.00000 74 D23 0.06588 -0.06062 0.000001000.00000 75 D24 0.01566 -0.02490 0.000001000.00000 76 D25 -0.00068 -0.02700 0.000001000.00000 77 D26 0.03990 -0.04154 0.000001000.00000 78 D27 -0.01033 -0.00582 0.000001000.00000 79 D28 0.05253 -0.05101 0.000001000.00000 80 D29 0.02843 -0.06108 0.000001000.00000 81 D30 -0.02614 0.02455 0.000001000.00000 82 D31 -0.04836 0.03781 0.000001000.00000 83 D32 -0.02574 0.04431 0.000001000.00000 84 D33 -0.00235 0.00822 0.000001000.00000 85 D34 -0.02456 0.02149 0.000001000.00000 86 D35 -0.00194 0.02799 0.000001000.00000 87 D36 -0.04378 0.04300 0.000001000.00000 88 D37 -0.06600 0.05627 0.000001000.00000 89 D38 -0.04338 0.06277 0.000001000.00000 90 D39 0.02017 -0.00788 0.000001000.00000 91 D40 0.20644 -0.18077 0.000001000.00000 92 D41 -0.04257 0.03157 0.000001000.00000 93 D42 0.05890 -0.03764 0.000001000.00000 94 D43 -0.17755 0.18718 0.000001000.00000 RFO step: Lambda0=4.270691151D-03 Lambda=-2.05546827D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.02673695 RMS(Int)= 0.00038390 Iteration 2 RMS(Cart)= 0.00048062 RMS(Int)= 0.00010780 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08504 -0.00121 0.00000 -0.00236 -0.00241 2.08264 R2 2.08014 -0.00157 0.00000 -0.00271 -0.00271 2.07743 R3 2.61298 0.00357 0.00000 -0.00460 -0.00470 2.60828 R4 3.77546 -0.00071 0.00000 0.09000 0.08983 3.86529 R5 3.78863 0.01041 0.00000 0.08689 0.08695 3.87559 R6 3.75034 0.01507 0.00000 0.10808 0.10824 3.85858 R7 2.08518 -0.00049 0.00000 -0.00067 -0.00067 2.08451 R8 2.63745 -0.01443 0.00000 -0.00173 -0.00188 2.63557 R9 4.54089 0.01340 0.00000 0.06074 0.06077 4.60166 R10 2.08503 -0.00066 0.00000 -0.00097 -0.00097 2.08406 R11 2.61530 0.00922 0.00000 -0.00043 -0.00050 2.61480 R12 2.08500 -0.00106 0.00000 -0.00224 -0.00226 2.08274 R13 2.08076 -0.00154 0.00000 -0.00282 -0.00282 2.07794 R14 3.72121 -0.00168 0.00000 0.07959 0.07953 3.80074 R15 3.98968 0.01013 0.00000 0.08980 0.08988 4.07956 R16 3.80373 0.01389 0.00000 0.10367 0.10373 3.90746 R17 2.05870 0.00728 0.00000 0.00920 0.00920 2.06790 R18 2.05826 0.00738 0.00000 0.00964 0.00962 2.06788 R19 2.65784 -0.00274 0.00000 -0.02001 -0.01987 2.63797 R20 2.05797 0.00628 0.00000 0.00812 0.00809 2.06606 R21 2.05929 0.00766 0.00000 0.00978 0.00978 2.06906 A1 1.99879 -0.00049 0.00000 0.00513 0.00534 2.00412 A2 2.15344 -0.00002 0.00000 -0.00772 -0.00778 2.14565 A3 2.08642 -0.00073 0.00000 0.00440 0.00429 2.09071 A4 2.08532 -0.00080 0.00000 0.00276 0.00276 2.08808 A5 2.15002 -0.00149 0.00000 -0.01121 -0.01154 2.13848 A6 2.04683 0.00220 0.00000 0.00731 0.00731 2.05414 A7 2.04832 0.00324 0.00000 0.00835 0.00824 2.05656 A8 2.14633 -0.00363 0.00000 -0.01392 -0.01433 2.13200 A9 2.08703 0.00021 0.00000 0.00366 0.00356 2.09060 A10 2.13935 -0.00058 0.00000 -0.00661 -0.00668 2.13267 A11 2.08870 -0.00073 0.00000 0.00426 0.00421 2.09291 A12 2.00573 -0.00062 0.00000 0.00013 0.00025 2.00598 A13 2.09662 -0.00098 0.00000 -0.01070 -0.01074 2.08587 A14 2.06008 -0.00067 0.00000 0.00930 0.00920 2.06928 A15 2.07598 0.00050 0.00000 0.00548 0.00554 2.08152 A16 2.08932 0.00090 0.00000 0.00253 0.00260 2.09191 A17 2.05893 -0.00098 0.00000 0.00868 0.00864 2.06757 A18 2.07667 -0.00220 0.00000 -0.01385 -0.01388 2.06279 A19 1.27851 0.00796 0.00000 0.01618 0.01617 1.29468 A20 1.97046 -0.00644 0.00000 -0.02518 -0.02499 1.94547 A21 1.73339 0.00264 0.00000 0.00199 0.00177 1.73516 A22 1.76297 0.00160 0.00000 0.00210 0.00209 1.76506 A23 1.32829 0.00790 0.00000 0.01868 0.01861 1.34690 A24 1.90338 -0.00347 0.00000 -0.01521 -0.01507 1.88831 A25 1.68443 0.00284 0.00000 0.00355 0.00364 1.68807 A26 1.30137 0.00454 0.00000 0.00381 0.00380 1.30518 A27 2.01673 -0.00402 0.00000 -0.02287 -0.02276 1.99397 A28 1.89841 -0.00034 0.00000 -0.00702 -0.00694 1.89147 A29 1.42896 0.00482 0.00000 0.00960 0.00956 1.43852 A30 1.70028 0.00171 0.00000 0.00194 0.00193 1.70221 D1 2.78826 -0.00504 0.00000 0.04138 0.04153 2.82979 D2 -0.40310 -0.00717 0.00000 0.01373 0.01380 -0.38931 D3 -0.01951 -0.00042 0.00000 0.03377 0.03368 0.01417 D4 3.07231 -0.00255 0.00000 0.00612 0.00595 3.07826 D5 -3.09297 0.00229 0.00000 0.02932 0.02950 -3.06347 D6 -0.01046 -0.00117 0.00000 -0.00813 -0.00808 -0.01854 D7 -0.00012 0.00013 0.00000 0.00214 0.00217 0.00205 D8 3.08239 -0.00333 0.00000 -0.03531 -0.03541 3.04697 D9 0.41315 0.00878 0.00000 0.00248 0.00249 0.41564 D10 -3.07800 0.00204 0.00000 -0.00502 -0.00492 -3.08291 D11 -2.78879 0.00534 0.00000 -0.03564 -0.03567 -2.82445 D12 0.00325 -0.00140 0.00000 -0.04313 -0.04307 -0.03982 D13 -2.78787 0.00656 0.00000 0.00794 0.00788 -2.77999 D14 -0.00977 -0.00075 0.00000 -0.00287 -0.00290 -0.01267 D15 0.01836 0.00268 0.00000 0.01894 0.01897 0.03733 D16 2.79646 -0.00462 0.00000 0.00813 0.00819 2.80465 D17 -2.16813 0.00617 0.00000 0.06198 0.06185 -2.10628 D18 0.92369 0.00404 0.00000 0.03434 0.03412 0.95781 D19 -0.82129 -0.00352 0.00000 -0.03910 -0.03902 -0.86032 D20 -2.90713 -0.00167 0.00000 -0.02700 -0.02690 -2.93403 D21 1.36686 -0.00436 0.00000 -0.03646 -0.03638 1.33048 D22 1.10004 -0.00029 0.00000 -0.02380 -0.02394 1.07610 D23 -0.98580 0.00156 0.00000 -0.01170 -0.01182 -0.99762 D24 -2.99499 -0.00112 0.00000 -0.02116 -0.02130 -3.01629 D25 -2.95414 -0.00286 0.00000 -0.03061 -0.03068 -2.98482 D26 1.24321 -0.00101 0.00000 -0.01851 -0.01856 1.22465 D27 -0.76599 -0.00370 0.00000 -0.02797 -0.02804 -0.79403 D28 -0.99089 -0.00156 0.00000 -0.02045 -0.02024 -1.01112 D29 2.09037 -0.00499 0.00000 -0.05857 -0.05839 2.03197 D30 0.89690 0.00248 0.00000 0.01988 0.01994 0.91685 D31 -1.17479 0.00005 0.00000 0.01440 0.01445 -1.16034 D32 3.04261 0.00209 0.00000 0.02793 0.02795 3.07056 D33 -1.21713 0.00274 0.00000 0.02562 0.02557 -1.19156 D34 2.99436 0.00031 0.00000 0.02014 0.02008 3.01444 D35 0.92857 0.00235 0.00000 0.03367 0.03359 0.96216 D36 3.11219 0.00080 0.00000 0.01844 0.01854 3.13073 D37 1.04050 -0.00163 0.00000 0.01297 0.01305 1.05355 D38 -1.02529 0.00042 0.00000 0.02649 0.02655 -0.99874 D39 -0.07648 0.00044 0.00000 0.00572 0.00566 -0.07083 D40 1.51634 0.00636 0.00000 0.01412 0.01405 1.53039 D41 -1.98875 -0.00094 0.00000 0.00331 0.00327 -1.98548 D42 1.90249 0.00063 0.00000 -0.00046 -0.00051 1.90198 D43 -1.57446 -0.00324 0.00000 0.01054 0.01058 -1.56388 Item Value Threshold Converged? Maximum Force 0.015072 0.000450 NO RMS Force 0.004783 0.000300 NO Maximum Displacement 0.083190 0.001800 NO RMS Displacement 0.026867 0.001200 NO Predicted change in Energy=-6.872552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198513 0.926203 1.200072 2 1 0 0.793752 0.090834 1.603107 3 1 0 -0.109188 1.674839 1.943976 4 6 0 -0.440094 0.871469 -0.022325 5 1 0 -1.246549 1.589098 -0.249086 6 6 0 -0.048314 -0.004396 -1.034510 7 1 0 -0.563780 0.068673 -2.006727 8 6 0 1.024675 -0.865781 -0.888517 9 1 0 1.382396 -1.195818 0.100331 10 1 0 1.336011 -1.501483 -1.729986 11 6 0 2.115058 1.248460 0.562296 12 1 0 2.597774 1.116190 1.535410 13 1 0 1.580623 2.178931 0.347712 14 6 0 2.512176 0.429907 -0.496455 15 1 0 2.318422 0.740259 -1.526731 16 1 0 3.301575 -0.307580 -0.318211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102084 0.000000 3 H 1.099331 1.854876 0.000000 4 C 1.380243 2.184902 2.149708 0.000000 5 H 2.151207 3.136597 2.471935 1.103078 0.000000 6 C 2.433165 2.770409 3.419783 1.394686 2.142867 7 H 3.405879 3.856720 4.288879 2.144209 2.422224 8 C 2.873318 2.678922 3.970316 2.431846 3.404961 9 H 2.667205 2.064052 3.723509 2.758658 3.845673 10 H 3.971498 3.733500 5.067111 3.420754 4.291197 11 C 2.045423 2.041871 2.652944 2.648152 3.474878 12 H 2.430021 2.076158 2.794040 3.422728 4.264609 13 H 2.050872 2.560339 2.378578 2.435094 2.949064 14 C 2.911623 2.734248 3.791716 3.022528 3.941184 15 H 3.458908 3.541504 4.337342 3.144815 3.880969 16 H 3.668296 3.184238 4.547612 3.934182 4.928245 6 7 8 9 10 6 C 0.000000 7 H 1.102838 0.000000 8 C 1.383692 2.155641 0.000000 9 H 2.180431 3.134682 1.102138 0.000000 10 H 2.154370 2.480158 1.099599 1.856244 0.000000 11 C 2.966415 3.894605 2.786361 2.593203 3.663831 12 H 3.855124 4.862042 3.504036 2.980264 4.371163 13 H 3.054651 3.820345 3.332809 3.389605 4.233451 14 C 2.652212 3.445710 2.011263 2.067737 2.575894 15 H 2.529473 2.998085 2.158811 2.696640 2.455982 16 H 3.439006 4.234811 2.412698 2.155781 2.698509 11 12 13 14 15 11 C 0.000000 12 H 1.094286 0.000000 13 H 1.094277 1.890672 0.000000 14 C 1.395953 2.146342 2.153948 0.000000 15 H 2.159550 3.097752 2.475411 1.093310 0.000000 16 H 2.145781 2.440977 3.096428 1.094901 1.877519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.040995 -1.086390 0.462112 2 1 0 0.380460 -1.038627 1.343021 3 1 0 1.607686 -2.022887 0.360315 4 6 0 1.434793 0.033402 -0.242202 5 1 0 2.308438 -0.023517 -0.913235 6 6 0 0.716283 1.228422 -0.213539 7 1 0 1.058483 2.050694 -0.863937 8 6 0 -0.455920 1.365758 0.508738 9 1 0 -0.690489 0.725566 1.374670 10 1 0 -1.022159 2.307162 0.461330 11 6 0 -0.863560 -1.281908 -0.257749 12 1 0 -1.184948 -2.060918 0.440330 13 1 0 -0.211214 -1.545005 -1.096003 14 6 0 -1.584702 -0.087511 -0.303073 15 1 0 -1.519569 0.554478 -1.185646 16 1 0 -2.454022 0.022413 0.353438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4522505 4.0728109 2.4899200 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.6544863173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 12.054373 Diff= 0.772D+01 RMSDP= 0.243D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 4.547873 Diff=-0.751D+01 RMSDP= 0.953D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.785354 Diff=-0.763D+00 RMSDP= 0.562D-02. It= 4 PL= 0.195D-02 DiagD=F ESCF= 3.599390 Diff=-0.186D+00 RMSDP= 0.117D-02. It= 5 PL= 0.106D-02 DiagD=F ESCF= 3.636665 Diff= 0.373D-01 RMSDP= 0.659D-03. It= 6 PL= 0.563D-03 DiagD=F ESCF= 3.634105 Diff=-0.256D-02 RMSDP= 0.884D-03. It= 7 PL= 0.199D-03 DiagD=F ESCF= 3.631199 Diff=-0.291D-02 RMSDP= 0.159D-03. It= 8 PL= 0.147D-03 DiagD=F ESCF= 3.632498 Diff= 0.130D-02 RMSDP= 0.121D-03. 3-point extrapolation. It= 9 PL= 0.109D-03 DiagD=F ESCF= 3.632426 Diff=-0.726D-04 RMSDP= 0.363D-03. It= 10 PL= 0.484D-03 DiagD=F ESCF= 3.632402 Diff=-0.239D-04 RMSDP= 0.134D-03. It= 11 PL= 0.122D-03 DiagD=F ESCF= 3.632451 Diff= 0.497D-04 RMSDP= 0.104D-03. It= 12 PL= 0.930D-04 DiagD=F ESCF= 3.632398 Diff=-0.531D-04 RMSDP= 0.339D-03. It= 13 PL= 0.126D-04 DiagD=F ESCF= 3.632077 Diff=-0.322D-03 RMSDP= 0.351D-05. It= 14 PL= 0.488D-05 DiagD=F ESCF= 3.632322 Diff= 0.245D-03 RMSDP= 0.232D-05. It= 15 PL= 0.228D-05 DiagD=F ESCF= 3.632322 Diff=-0.336D-07 RMSDP= 0.224D-05. It= 16 PL= 0.946D-06 DiagD=F ESCF= 3.632322 Diff=-0.204D-07 RMSDP= 0.360D-06. It= 17 PL= 0.662D-06 DiagD=F ESCF= 3.632322 Diff= 0.882D-08 RMSDP= 0.268D-06. 3-point extrapolation. It= 18 PL= 0.478D-06 DiagD=F ESCF= 3.632322 Diff=-0.356D-09 RMSDP= 0.668D-06. It= 19 PL= 0.185D-05 DiagD=F ESCF= 3.632322 Diff=-0.157D-09 RMSDP= 0.306D-06. It= 20 PL= 0.561D-06 DiagD=F ESCF= 3.632322 Diff= 0.326D-09 RMSDP= 0.235D-06. It= 21 PL= 0.388D-06 DiagD=F ESCF= 3.632322 Diff=-0.268D-09 RMSDP= 0.577D-06. It= 22 PL= 0.663D-07 DiagD=F ESCF= 3.632322 Diff=-0.100D-08 RMSDP= 0.492D-07. Energy= 0.133487985288 NIter= 23. Dipole moment= -0.184343 -0.116219 0.054582 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001806965 -0.012066976 0.004654214 2 1 -0.015456321 -0.010452247 0.007319773 3 1 0.003679012 0.001603698 -0.001332714 4 6 -0.010152992 -0.006855237 -0.003046790 5 1 0.001173997 0.000927920 0.000724500 6 6 -0.008053366 -0.001070875 0.001458451 7 1 0.001526645 -0.000371697 -0.000116535 8 6 0.002703278 -0.003644667 0.007439237 9 1 -0.012798965 -0.014528982 0.002820951 10 1 0.001545894 0.002052494 0.000118599 11 6 0.009338314 0.006582520 -0.014527393 12 1 0.001976381 0.003817205 0.002941538 13 1 0.016424609 0.015884468 -0.002592995 14 6 -0.006156578 0.010308342 0.002825928 15 1 0.012122180 0.009320513 -0.006215828 16 1 0.003934878 -0.001506479 -0.002470937 ------------------------------------------------------------------- Cartesian Forces: Max 0.016424609 RMS 0.007408160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013058801 RMS 0.003281029 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.07468 0.00813 0.01829 0.02128 0.02264 Eigenvalues --- 0.02736 0.03284 0.03622 0.03979 0.04237 Eigenvalues --- 0.04486 0.04565 0.05132 0.06235 0.06719 Eigenvalues --- 0.07487 0.07769 0.08681 0.08912 0.09505 Eigenvalues --- 0.09935 0.10152 0.10665 0.13360 0.15904 Eigenvalues --- 0.15955 0.17548 0.19628 0.31770 0.31976 Eigenvalues --- 0.32616 0.32626 0.33052 0.33483 0.33484 Eigenvalues --- 0.33549 0.34110 0.34129 0.36359 0.40127 Eigenvalues --- 0.42486 0.462771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01470 -0.00388 -0.08849 0.44755 0.07064 R6 R7 R8 R9 R10 1 0.07924 -0.00062 0.10675 -0.09235 -0.00194 R11 R12 R13 R14 R15 1 -0.08990 -0.01558 -0.00518 0.42036 0.10882 R16 R17 R18 R19 R20 1 0.08370 -0.01142 -0.01174 -0.11902 -0.01463 R21 A1 A2 A3 A4 1 -0.00964 0.00595 0.01846 0.03637 -0.00167 A5 A6 A7 A8 A9 1 0.02065 -0.01907 -0.01769 0.01984 -0.00283 A10 A11 A12 A13 A14 1 0.02410 0.03562 0.00362 -0.01022 0.04973 A15 A16 A17 A18 A19 1 0.02878 0.03062 0.04860 -0.00659 -0.14912 A20 A21 A22 A23 A24 1 0.00333 -0.05250 -0.04218 -0.13694 -0.01081 A25 A26 A27 A28 A29 1 -0.05966 -0.15569 -0.00497 -0.02254 -0.13056 A30 D1 D2 D3 D4 1 -0.05060 0.25632 0.25402 0.02963 0.02733 D5 D6 D7 D8 D9 1 0.00368 -0.00468 0.00212 -0.00625 -0.23551 D10 D11 D12 D13 D14 1 -0.02323 -0.24480 -0.03252 -0.21330 -0.00059 D15 D16 D17 D18 D19 1 0.01544 0.22816 0.04613 0.04384 0.00199 D20 D21 D22 D23 D24 1 -0.00444 0.02091 -0.03868 -0.04511 -0.01975 D25 D26 D27 D28 D29 1 -0.02635 -0.03278 -0.00743 -0.04999 -0.05928 D30 D31 D32 D33 D34 1 0.02220 0.03059 0.04355 0.00391 0.01231 D35 D36 D37 D38 D39 1 0.02527 0.03472 0.04312 0.05608 -0.00509 D40 D41 D42 D43 1 -0.16487 0.04784 -0.05353 0.17522 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00749 -0.01470 -0.00416 -0.07468 2 R2 0.00502 -0.00388 0.00057 0.00813 3 R3 0.05940 -0.08849 -0.00340 0.01829 4 R4 -0.23300 0.44755 -0.00094 0.02128 5 R5 0.15973 0.07064 0.00432 0.02264 6 R6 0.20190 0.07924 0.02297 0.02736 7 R7 -0.00283 -0.00062 0.00604 0.03284 8 R8 -0.06016 0.10675 0.01215 0.03622 9 R9 0.30009 -0.09235 0.00132 0.03979 10 R10 -0.00302 -0.00194 0.00269 0.04237 11 R11 0.06244 -0.08990 -0.00657 0.04486 12 R12 0.00795 -0.01558 0.00624 0.04565 13 R13 0.00524 -0.00518 0.00056 0.05132 14 R14 -0.22473 0.42036 -0.00118 0.06235 15 R15 0.10299 0.10882 0.00191 0.06719 16 R16 0.18071 0.08370 -0.00008 0.07487 17 R17 0.02769 -0.01142 0.00075 0.07769 18 R18 0.02744 -0.01174 0.00619 0.08681 19 R19 0.05672 -0.11902 -0.00089 0.08912 20 R20 0.02710 -0.01463 -0.00258 0.09505 21 R21 0.02819 -0.00964 0.00237 0.09935 22 A1 -0.00310 0.00595 0.00425 0.10152 23 A2 -0.02781 0.01846 -0.00194 0.10665 24 A3 -0.03105 0.03637 0.00182 0.13360 25 A4 -0.00704 -0.00167 -0.00065 0.15904 26 A5 -0.02837 0.02065 0.00185 0.15955 27 A6 0.03334 -0.01907 0.00002 0.17548 28 A7 0.03437 -0.01769 -0.00088 0.19628 29 A8 -0.03203 0.01984 -0.00116 0.31770 30 A9 -0.00571 -0.00283 -0.00270 0.31976 31 A10 -0.03344 0.02410 -0.00086 0.32616 32 A11 -0.03093 0.03562 -0.00007 0.32626 33 A12 -0.00820 0.00362 0.00308 0.33052 34 A13 -0.02568 -0.01022 -0.00070 0.33483 35 A14 -0.02680 0.04973 -0.00011 0.33484 36 A15 -0.01431 0.02878 0.00194 0.33549 37 A16 -0.02173 0.03062 0.00059 0.34110 38 A17 -0.02585 0.04860 0.00459 0.34129 39 A18 -0.03523 -0.00659 -0.00395 0.36359 40 A19 0.19879 -0.14912 -0.00128 0.40127 41 A20 -0.05689 0.00333 -0.00024 0.42486 42 A21 0.05977 -0.05250 -0.00338 0.46277 43 A22 0.05145 -0.04218 0.000001000.00000 44 A23 0.18741 -0.13694 0.000001000.00000 45 A24 -0.02254 -0.01081 0.000001000.00000 46 A25 0.05866 -0.05966 0.000001000.00000 47 A26 0.17689 -0.15569 0.000001000.00000 48 A27 -0.02956 -0.00497 0.000001000.00000 49 A28 0.02529 -0.02254 0.000001000.00000 50 A29 0.15039 -0.13056 0.000001000.00000 51 A30 0.04741 -0.05060 0.000001000.00000 52 D1 -0.25120 0.25632 0.000001000.00000 53 D2 -0.28188 0.25402 0.000001000.00000 54 D3 -0.02073 0.02963 0.000001000.00000 55 D4 -0.05140 0.02733 0.000001000.00000 56 D5 0.03315 0.00368 0.000001000.00000 57 D6 -0.00724 -0.00468 0.000001000.00000 58 D7 0.00140 0.00212 0.000001000.00000 59 D8 -0.03899 -0.00625 0.000001000.00000 60 D9 0.29333 -0.23551 0.000001000.00000 61 D10 0.04939 -0.02323 0.000001000.00000 62 D11 0.25429 -0.24480 0.000001000.00000 63 D12 0.01035 -0.03252 0.000001000.00000 64 D13 0.24690 -0.21330 0.000001000.00000 65 D14 -0.00476 -0.00059 0.000001000.00000 66 D15 0.01650 0.01544 0.000001000.00000 67 D16 -0.23515 0.22816 0.000001000.00000 68 D17 0.02253 0.04613 0.000001000.00000 69 D18 -0.00815 0.04384 0.000001000.00000 70 D19 -0.05247 0.00199 0.000001000.00000 71 D20 -0.00875 -0.00444 0.000001000.00000 72 D21 -0.06080 0.02091 0.000001000.00000 73 D22 0.01500 -0.03868 0.000001000.00000 74 D23 0.05872 -0.04511 0.000001000.00000 75 D24 0.00667 -0.01975 0.000001000.00000 76 D25 -0.01372 -0.02635 0.000001000.00000 77 D26 0.03000 -0.03278 0.000001000.00000 78 D27 -0.02205 -0.00743 0.000001000.00000 79 D28 0.04330 -0.04999 0.000001000.00000 80 D29 0.00426 -0.05928 0.000001000.00000 81 D30 -0.01750 0.02220 0.000001000.00000 82 D31 -0.04142 0.03059 0.000001000.00000 83 D32 -0.01389 0.04355 0.000001000.00000 84 D33 0.00706 0.00391 0.000001000.00000 85 D34 -0.01686 0.01231 0.000001000.00000 86 D35 0.01066 0.02527 0.000001000.00000 87 D36 -0.03582 0.03472 0.000001000.00000 88 D37 -0.05974 0.04312 0.000001000.00000 89 D38 -0.03222 0.05608 0.000001000.00000 90 D39 0.02193 -0.00509 0.000001000.00000 91 D40 0.21032 -0.16487 0.000001000.00000 92 D41 -0.04134 0.04784 0.000001000.00000 93 D42 0.05851 -0.05353 0.000001000.00000 94 D43 -0.17189 0.17522 0.000001000.00000 RFO step: Lambda0=2.313786092D-04 Lambda=-1.82254115D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.02298947 RMS(Int)= 0.00032750 Iteration 2 RMS(Cart)= 0.00031740 RMS(Int)= 0.00014456 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08264 -0.00123 0.00000 -0.00160 -0.00162 2.08102 R2 2.07743 -0.00084 0.00000 -0.00139 -0.00139 2.07605 R3 2.60828 0.00006 0.00000 0.00041 0.00040 2.60868 R4 3.86529 0.00284 0.00000 0.04895 0.04888 3.91417 R5 3.87559 0.00982 0.00000 0.10704 0.10704 3.98263 R6 3.85858 0.01306 0.00000 0.12726 0.12733 3.98590 R7 2.08451 -0.00040 0.00000 -0.00085 -0.00085 2.08366 R8 2.63557 -0.00280 0.00000 0.00374 0.00370 2.63927 R9 4.60166 0.00987 0.00000 0.08986 0.08990 4.69156 R10 2.08406 -0.00064 0.00000 -0.00147 -0.00147 2.08259 R11 2.61480 0.00206 0.00000 -0.00054 -0.00060 2.61420 R12 2.08274 -0.00108 0.00000 -0.00102 -0.00100 2.08174 R13 2.07794 -0.00084 0.00000 -0.00138 -0.00138 2.07656 R14 3.80074 0.00206 0.00000 0.04068 0.04070 3.84144 R15 4.07956 0.00852 0.00000 0.09065 0.09070 4.17026 R16 3.90746 0.01200 0.00000 0.11900 0.11894 4.02640 R17 2.06790 0.00303 0.00000 0.00260 0.00260 2.07050 R18 2.06788 0.00311 0.00000 0.00385 0.00384 2.07173 R19 2.63797 -0.00341 0.00000 -0.00816 -0.00812 2.62984 R20 2.06606 0.00309 0.00000 0.00542 0.00540 2.07146 R21 2.06906 0.00345 0.00000 0.00366 0.00366 2.07272 A1 2.00412 -0.00053 0.00000 0.00083 0.00138 2.00551 A2 2.14565 -0.00019 0.00000 -0.00803 -0.00835 2.13730 A3 2.09071 0.00018 0.00000 0.00390 0.00362 2.09433 A4 2.08808 -0.00081 0.00000 -0.00072 -0.00083 2.08725 A5 2.13848 -0.00077 0.00000 -0.00896 -0.00910 2.12938 A6 2.05414 0.00147 0.00000 0.00781 0.00769 2.06183 A7 2.05656 0.00201 0.00000 0.00866 0.00854 2.06510 A8 2.13200 -0.00183 0.00000 -0.01046 -0.01071 2.12129 A9 2.09060 -0.00039 0.00000 -0.00087 -0.00096 2.08963 A10 2.13267 -0.00044 0.00000 -0.00809 -0.00843 2.12423 A11 2.09291 -0.00001 0.00000 0.00275 0.00261 2.09552 A12 2.00598 -0.00058 0.00000 -0.00156 -0.00133 2.00465 A13 2.08587 -0.00159 0.00000 -0.01545 -0.01552 2.07035 A14 2.06928 0.00055 0.00000 0.00944 0.00925 2.07852 A15 2.08152 0.00054 0.00000 0.00346 0.00375 2.08527 A16 2.09191 0.00064 0.00000 -0.00123 -0.00141 2.09050 A17 2.06757 0.00009 0.00000 0.00883 0.00881 2.07638 A18 2.06279 -0.00203 0.00000 -0.01586 -0.01588 2.04690 A19 1.29468 0.00546 0.00000 0.04277 0.04297 1.33765 A20 1.94547 -0.00457 0.00000 -0.03239 -0.03234 1.91313 A21 1.73516 0.00096 0.00000 0.00027 0.00013 1.73529 A22 1.76506 0.00022 0.00000 -0.00134 -0.00133 1.76372 A23 1.34690 0.00535 0.00000 0.04281 0.04294 1.38984 A24 1.88831 -0.00239 0.00000 -0.02062 -0.02059 1.86772 A25 1.68807 0.00048 0.00000 -0.00751 -0.00739 1.68068 A26 1.30518 0.00329 0.00000 0.03217 0.03220 1.33737 A27 1.99397 -0.00249 0.00000 -0.01967 -0.01969 1.97428 A28 1.89147 0.00086 0.00000 0.00199 0.00197 1.89344 A29 1.43852 0.00291 0.00000 0.02798 0.02800 1.46652 A30 1.70221 -0.00046 0.00000 -0.01024 -0.01026 1.69195 D1 2.82979 -0.00307 0.00000 0.00241 0.00249 2.83228 D2 -0.38931 -0.00478 0.00000 -0.02633 -0.02625 -0.41556 D3 0.01417 -0.00095 0.00000 0.01441 0.01431 0.02848 D4 3.07826 -0.00267 0.00000 -0.01433 -0.01444 3.06383 D5 -3.06347 0.00194 0.00000 0.02880 0.02896 -3.03451 D6 -0.01854 -0.00051 0.00000 -0.00317 -0.00312 -0.02166 D7 0.00205 0.00016 0.00000 0.00024 0.00027 0.00232 D8 3.04697 -0.00229 0.00000 -0.03172 -0.03181 3.01517 D9 0.41564 0.00590 0.00000 0.03591 0.03589 0.45153 D10 -3.08291 0.00234 0.00000 0.01260 0.01262 -3.07029 D11 -2.82445 0.00353 0.00000 0.00384 0.00387 -2.82058 D12 -0.03982 -0.00003 0.00000 -0.01947 -0.01940 -0.05922 D13 -2.77999 0.00377 0.00000 0.02412 0.02405 -2.75595 D14 -0.01267 -0.00054 0.00000 -0.00362 -0.00365 -0.01633 D15 0.03733 0.00177 0.00000 0.01264 0.01264 0.04997 D16 2.80465 -0.00253 0.00000 -0.01511 -0.01506 2.78959 D17 -2.10628 0.00403 0.00000 0.05337 0.05333 -2.05295 D18 0.95781 0.00232 0.00000 0.02463 0.02458 0.98239 D19 -0.86032 -0.00228 0.00000 -0.02928 -0.02903 -0.88934 D20 -2.93403 -0.00047 0.00000 -0.01462 -0.01443 -2.94846 D21 1.33048 -0.00248 0.00000 -0.03198 -0.03158 1.29890 D22 1.07610 -0.00045 0.00000 -0.01005 -0.01036 1.06574 D23 -0.99762 0.00136 0.00000 0.00461 0.00424 -0.99338 D24 -3.01629 -0.00066 0.00000 -0.01275 -0.01292 -3.02921 D25 -2.98482 -0.00197 0.00000 -0.02172 -0.02187 -3.00669 D26 1.22465 -0.00015 0.00000 -0.00707 -0.00727 1.21738 D27 -0.79403 -0.00217 0.00000 -0.02442 -0.02443 -0.81845 D28 -1.01112 -0.00054 0.00000 -0.01321 -0.01315 -1.02428 D29 2.03197 -0.00291 0.00000 -0.04528 -0.04517 1.98680 D30 0.91685 0.00128 0.00000 0.01162 0.01170 0.92855 D31 -1.16034 -0.00031 0.00000 0.00430 0.00426 -1.15608 D32 3.07056 0.00148 0.00000 0.01729 0.01732 3.08788 D33 -1.19156 0.00127 0.00000 0.01577 0.01563 -1.17592 D34 3.01444 -0.00032 0.00000 0.00844 0.00820 3.02264 D35 0.96216 0.00147 0.00000 0.02143 0.02126 0.98341 D36 3.13073 0.00022 0.00000 0.00392 0.00410 3.13483 D37 1.05355 -0.00137 0.00000 -0.00341 -0.00334 1.05021 D38 -0.99874 0.00042 0.00000 0.00959 0.00972 -0.98902 D39 -0.07083 0.00045 0.00000 0.00838 0.00829 -0.06254 D40 1.53039 0.00468 0.00000 0.04283 0.04276 1.57315 D41 -1.98548 0.00038 0.00000 0.01509 0.01506 -1.97041 D42 1.90198 -0.00047 0.00000 -0.01033 -0.01043 1.89155 D43 -1.56388 -0.00246 0.00000 -0.02181 -0.02183 -1.58572 Item Value Threshold Converged? Maximum Force 0.013059 0.000450 NO RMS Force 0.003281 0.000300 NO Maximum Displacement 0.087807 0.001800 NO RMS Displacement 0.023054 0.001200 NO Predicted change in Energy=-7.485604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193615 0.902741 1.201000 2 1 0 0.761577 0.047093 1.598475 3 1 0 -0.092916 1.655204 1.948405 4 6 0 -0.450665 0.861775 -0.019199 5 1 0 -1.233183 1.604464 -0.246942 6 6 0 -0.060235 -0.015571 -1.033317 7 1 0 -0.548224 0.072585 -2.017509 8 6 0 1.012809 -0.874034 -0.874128 9 1 0 1.335931 -1.218672 0.121039 10 1 0 1.340907 -1.506204 -1.710924 11 6 0 2.126331 1.268231 0.551957 12 1 0 2.606391 1.146115 1.529254 13 1 0 1.604599 2.208149 0.336905 14 6 0 2.514403 0.444173 -0.500198 15 1 0 2.338249 0.762231 -1.534311 16 1 0 3.303462 -0.298471 -0.330150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101227 0.000000 3 H 1.098597 1.854354 0.000000 4 C 1.380456 2.179474 2.151506 0.000000 5 H 2.150512 3.132098 2.474335 1.102628 0.000000 6 C 2.428973 2.757831 3.418073 1.396642 2.149118 7 H 3.405625 3.845981 4.294236 2.150717 2.439412 8 C 2.852046 2.650540 3.947957 2.426045 3.403057 9 H 2.640377 2.028512 3.693241 2.745879 3.834821 10 H 3.949505 3.701415 5.043910 3.417454 4.294815 11 C 2.071287 2.109250 2.650448 2.670644 3.469529 12 H 2.447134 2.148483 2.778689 3.438626 4.255266 13 H 2.107516 2.640532 2.405044 2.482668 2.959446 14 C 2.913831 2.763060 3.776289 3.032718 3.931261 15 H 3.478667 3.579339 4.340193 3.175455 3.888676 16 H 3.668580 3.209392 4.532554 3.941616 4.920289 6 7 8 9 10 6 C 0.000000 7 H 1.102061 0.000000 8 C 1.383374 2.154120 0.000000 9 H 2.174688 3.129021 1.101608 0.000000 10 H 2.155072 2.481005 1.098869 1.854397 0.000000 11 C 2.990370 3.896790 2.804095 2.644827 3.665380 12 H 3.876491 4.866579 3.520902 3.031395 4.374357 13 H 3.097436 3.839081 3.364026 3.444108 4.249653 14 C 2.669146 3.438022 2.032801 2.130677 2.578162 15 H 2.570738 3.006795 2.206807 2.769260 2.484287 16 H 3.448034 4.221416 2.423691 2.218450 2.686406 11 12 13 14 15 11 C 0.000000 12 H 1.095664 0.000000 13 H 1.096311 1.884994 0.000000 14 C 1.391654 2.149386 2.154088 0.000000 15 H 2.157188 3.099145 2.475959 1.096167 0.000000 16 H 2.149025 2.455631 3.100685 1.096837 1.872627 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.878190 -1.209985 0.475004 2 1 0 0.270213 -1.039347 1.377194 3 1 0 1.279797 -2.227478 0.373345 4 6 0 1.427669 -0.175024 -0.254783 5 1 0 2.251547 -0.381907 -0.957784 6 6 0 0.893188 1.115021 -0.227872 7 1 0 1.315099 1.870110 -0.910784 8 6 0 -0.234087 1.415919 0.515388 9 1 0 -0.512926 0.831664 1.406699 10 1 0 -0.673293 2.422015 0.466564 11 6 0 -1.058450 -1.150496 -0.257198 12 1 0 -1.475830 -1.878052 0.447739 13 1 0 -0.476262 -1.519581 -1.109684 14 6 0 -1.588829 0.135555 -0.295549 15 1 0 -1.461084 0.750530 -1.193919 16 1 0 -2.423339 0.386106 0.370687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450885 4.0117102 2.4832585 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.2839268800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.743025 Diff= 0.541D+01 RMSDP= 0.243D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 3.918552 Diff=-0.582D+01 RMSDP= 0.675D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.479105 Diff=-0.439D+00 RMSDP= 0.334D-02. It= 4 PL= 0.164D-02 DiagD=F ESCF= 3.405428 Diff=-0.737D-01 RMSDP= 0.564D-03. It= 5 PL= 0.756D-03 DiagD=F ESCF= 3.422305 Diff= 0.169D-01 RMSDP= 0.303D-03. It= 6 PL= 0.375D-03 DiagD=F ESCF= 3.421743 Diff=-0.563D-03 RMSDP= 0.338D-03. It= 7 PL= 0.719D-04 DiagD=F ESCF= 3.421280 Diff=-0.463D-03 RMSDP= 0.651D-04. It= 8 PL= 0.438D-04 DiagD=F ESCF= 3.421457 Diff= 0.177D-03 RMSDP= 0.495D-04. 3-point extrapolation. It= 9 PL= 0.327D-04 DiagD=F ESCF= 3.421445 Diff=-0.121D-04 RMSDP= 0.120D-03. It= 10 PL= 0.129D-03 DiagD=F ESCF= 3.421438 Diff=-0.616D-05 RMSDP= 0.576D-04. It= 11 PL= 0.382D-04 DiagD=F ESCF= 3.421451 Diff= 0.122D-04 RMSDP= 0.438D-04. It= 12 PL= 0.292D-04 DiagD=F ESCF= 3.421441 Diff=-0.949D-05 RMSDP= 0.123D-03. It= 13 PL= 0.743D-05 DiagD=F ESCF= 3.421397 Diff=-0.441D-04 RMSDP= 0.469D-05. It= 14 PL= 0.358D-05 DiagD=F ESCF= 3.421428 Diff= 0.310D-04 RMSDP= 0.345D-05. It= 15 PL= 0.297D-05 DiagD=F ESCF= 3.421428 Diff=-0.601D-07 RMSDP= 0.805D-05. It= 16 PL= 0.121D-05 DiagD=F ESCF= 3.421428 Diff=-0.199D-06 RMSDP= 0.739D-06. It= 17 PL= 0.746D-06 DiagD=F ESCF= 3.421428 Diff= 0.122D-06 RMSDP= 0.552D-06. 3-point extrapolation. It= 18 PL= 0.523D-06 DiagD=F ESCF= 3.421428 Diff=-0.150D-08 RMSDP= 0.128D-05. It= 19 PL= 0.196D-05 DiagD=F ESCF= 3.421428 Diff=-0.873D-09 RMSDP= 0.650D-06. It= 20 PL= 0.618D-06 DiagD=F ESCF= 3.421428 Diff= 0.168D-08 RMSDP= 0.494D-06. It= 21 PL= 0.448D-06 DiagD=F ESCF= 3.421428 Diff=-0.120D-08 RMSDP= 0.131D-05. It= 22 PL= 0.779D-07 DiagD=F ESCF= 3.421428 Diff=-0.502D-08 RMSDP= 0.729D-07. Energy= 0.125737617183 NIter= 23. Dipole moment= -0.201122 -0.085251 0.047290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002148866 -0.010223753 0.003239227 2 1 -0.011943188 -0.007706818 0.006140564 3 1 0.002982598 0.001505579 -0.001048863 4 6 -0.006744681 -0.004662964 -0.001597275 5 1 0.000574490 0.000154465 0.000422681 6 6 -0.004285027 -0.000012766 0.001165343 7 1 0.000467147 -0.000390543 0.000185785 8 6 0.000940007 -0.003796776 0.006146459 9 1 -0.009282885 -0.011355205 0.001789769 10 1 0.001552012 0.001820639 -0.000298949 11 6 0.006421808 0.005881302 -0.011750524 12 1 0.000403679 0.002509987 0.002095478 13 1 0.013718946 0.011968047 -0.001906711 14 6 -0.003694546 0.009095978 0.001061888 15 1 0.009240224 0.006570941 -0.003927320 16 1 0.001798282 -0.001358112 -0.001717552 ------------------------------------------------------------------- Cartesian Forces: Max 0.013718946 RMS 0.005680103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010124652 RMS 0.002469922 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.07330 0.00804 0.01808 0.02131 0.02227 Eigenvalues --- 0.02365 0.03327 0.03570 0.04095 0.04340 Eigenvalues --- 0.04513 0.04633 0.05176 0.06326 0.06810 Eigenvalues --- 0.07588 0.07813 0.08583 0.08836 0.09366 Eigenvalues --- 0.09815 0.10095 0.10479 0.13316 0.15826 Eigenvalues --- 0.15928 0.17519 0.19626 0.31597 0.31839 Eigenvalues --- 0.32615 0.32626 0.32963 0.33482 0.33484 Eigenvalues --- 0.33488 0.34110 0.34126 0.36385 0.40154 Eigenvalues --- 0.42544 0.462731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01521 -0.00386 -0.08961 0.44340 0.06207 R6 R7 R8 R9 R10 1 0.06990 -0.00074 0.10525 -0.10308 -0.00190 R11 R12 R13 R14 R15 1 -0.08995 -0.01606 -0.00505 0.41726 0.10087 R16 R17 R18 R19 R20 1 0.07465 -0.01130 -0.01249 -0.11874 -0.01526 R21 A1 A2 A3 A4 1 -0.00964 0.00500 0.02356 0.03613 -0.00131 A5 A6 A7 A8 A9 1 0.02204 -0.02043 -0.01918 0.02135 -0.00256 A10 A11 A12 A13 A14 1 0.02904 0.03629 0.00443 -0.00775 0.04871 A15 A16 A17 A18 A19 1 0.02991 0.03374 0.04849 -0.00325 -0.15468 A20 A21 A22 A23 A24 1 0.00601 -0.05479 -0.04429 -0.14284 -0.00922 A25 A26 A27 A28 A29 1 -0.06111 -0.15988 -0.00184 -0.02083 -0.13479 A30 D1 D2 D3 D4 1 -0.05236 0.25385 0.25598 0.02269 0.02481 D5 D6 D7 D8 D9 1 -0.00130 -0.00497 0.00187 -0.00180 -0.23886 D10 D11 D12 D13 D14 1 -0.02096 -0.24374 -0.02585 -0.21867 -0.00118 D15 D16 D17 D18 D19 1 0.01441 0.23191 0.03788 0.04001 0.00265 D20 D21 D22 D23 D24 1 -0.00248 0.02216 -0.03729 -0.04241 -0.01778 D25 D26 D27 D28 D29 1 -0.02359 -0.02871 -0.00408 -0.04713 -0.05202 D30 D31 D32 D33 D34 1 0.01960 0.02916 0.04077 0.00255 0.01211 D35 D36 D37 D38 D39 1 0.02372 0.03365 0.04321 0.05483 -0.00606 D40 D41 D42 D43 1 -0.16910 0.04840 -0.05564 0.17745 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00687 -0.01521 -0.00362 -0.07330 2 R2 0.00485 -0.00386 0.00035 0.00804 3 R3 0.05642 -0.08961 -0.00809 0.01808 4 R4 -0.20795 0.44340 -0.00219 0.02131 5 R5 0.17997 0.06207 0.01428 0.02227 6 R6 0.22534 0.06990 -0.01400 0.02365 7 R7 -0.00295 -0.00074 0.00412 0.03327 8 R8 -0.05301 0.10525 0.00291 0.03570 9 R9 0.31437 -0.10308 -0.00271 0.04095 10 R10 -0.00333 -0.00190 0.00061 0.04340 11 R11 0.05823 -0.08995 -0.00138 0.04513 12 R12 0.00778 -0.01606 0.00098 0.04633 13 R13 0.00503 -0.00505 0.00041 0.05176 14 R14 -0.20191 0.41726 -0.00055 0.06326 15 R15 0.12070 0.10087 0.00081 0.06810 16 R16 0.20214 0.07465 0.00002 0.07588 17 R17 0.02616 -0.01130 0.00068 0.07813 18 R18 0.02650 -0.01249 0.00346 0.08583 19 R19 0.05132 -0.11874 -0.00002 0.08836 20 R20 0.02677 -0.01526 -0.00117 0.09366 21 R21 0.02694 -0.00964 0.00116 0.09815 22 A1 -0.00064 0.00500 0.00267 0.10095 23 A2 -0.03310 0.02356 -0.00126 0.10479 24 A3 -0.02878 0.03613 0.00051 0.13316 25 A4 -0.00849 -0.00131 -0.00029 0.15826 26 A5 -0.02728 0.02204 0.00084 0.15928 27 A6 0.03256 -0.02043 0.00055 0.17519 28 A7 0.03375 -0.01918 -0.00021 0.19626 29 A8 -0.03149 0.02135 -0.00068 0.31597 30 A9 -0.00713 -0.00256 -0.00184 0.31839 31 A10 -0.03843 0.02904 -0.00041 0.32615 32 A11 -0.02908 0.03629 -0.00008 0.32626 33 A12 -0.00846 0.00443 0.00139 0.32963 34 A13 -0.03130 -0.00775 -0.00075 0.33482 35 A14 -0.02242 0.04871 0.00000 0.33484 36 A15 -0.01188 0.02991 0.00055 0.33488 37 A16 -0.02406 0.03374 0.00027 0.34110 38 A17 -0.02204 0.04849 0.00258 0.34126 39 A18 -0.03957 -0.00325 -0.00273 0.36385 40 A19 0.20240 -0.15468 -0.00129 0.40154 41 A20 -0.06279 0.00601 -0.00061 0.42544 42 A21 0.05716 -0.05479 -0.00215 0.46273 43 A22 0.04936 -0.04429 0.000001000.00000 44 A23 0.19107 -0.14284 0.000001000.00000 45 A24 -0.02737 -0.00922 0.000001000.00000 46 A25 0.05229 -0.06111 0.000001000.00000 47 A26 0.17748 -0.15988 0.000001000.00000 48 A27 -0.03215 -0.00184 0.000001000.00000 49 A28 0.02515 -0.02083 0.000001000.00000 50 A29 0.15045 -0.13479 0.000001000.00000 51 A30 0.04101 -0.05236 0.000001000.00000 52 D1 -0.24328 0.25385 0.000001000.00000 53 D2 -0.27725 0.25598 0.000001000.00000 54 D3 -0.02077 0.02269 0.000001000.00000 55 D4 -0.05473 0.02481 0.000001000.00000 56 D5 0.03730 -0.00130 0.000001000.00000 57 D6 -0.00656 -0.00497 0.000001000.00000 58 D7 0.00148 0.00187 0.000001000.00000 59 D8 -0.04239 -0.00180 0.000001000.00000 60 D9 0.29024 -0.23886 0.000001000.00000 61 D10 0.05229 -0.02096 0.000001000.00000 62 D11 0.24869 -0.24374 0.000001000.00000 63 D12 0.01073 -0.02585 0.000001000.00000 64 D13 0.24080 -0.21867 0.000001000.00000 65 D14 -0.00496 -0.00118 0.000001000.00000 66 D15 0.01763 0.01441 0.000001000.00000 67 D16 -0.22813 0.23191 0.000001000.00000 68 D17 0.03023 0.03788 0.000001000.00000 69 D18 -0.00374 0.04001 0.000001000.00000 70 D19 -0.05017 0.00265 0.000001000.00000 71 D20 -0.00674 -0.00248 0.000001000.00000 72 D21 -0.05907 0.02216 0.000001000.00000 73 D22 0.01455 -0.03729 0.000001000.00000 74 D23 0.05797 -0.04241 0.000001000.00000 75 D24 0.00565 -0.01778 0.000001000.00000 76 D25 -0.01608 -0.02359 0.000001000.00000 77 D26 0.02734 -0.02871 0.000001000.00000 78 D27 -0.02499 -0.00408 0.000001000.00000 79 D28 0.03968 -0.04713 0.000001000.00000 80 D29 -0.00188 -0.05202 0.000001000.00000 81 D30 -0.01630 0.01960 0.000001000.00000 82 D31 -0.04146 0.02916 0.000001000.00000 83 D32 -0.01182 0.04077 0.000001000.00000 84 D33 0.00513 0.00255 0.000001000.00000 85 D34 -0.02004 0.01211 0.000001000.00000 86 D35 0.00961 0.02372 0.000001000.00000 87 D36 -0.03656 0.03365 0.000001000.00000 88 D37 -0.06173 0.04321 0.000001000.00000 89 D38 -0.03208 0.05483 0.000001000.00000 90 D39 0.02307 -0.00606 0.000001000.00000 91 D40 0.21124 -0.16910 0.000001000.00000 92 D41 -0.03453 0.04840 0.000001000.00000 93 D42 0.05264 -0.05564 0.000001000.00000 94 D43 -0.17053 0.17745 0.000001000.00000 RFO step: Lambda0=1.786462849D-04 Lambda=-1.40341128D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.02175798 RMS(Int)= 0.00030303 Iteration 2 RMS(Cart)= 0.00027583 RMS(Int)= 0.00015140 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08102 -0.00094 0.00000 -0.00184 -0.00184 2.07918 R2 2.07605 -0.00046 0.00000 -0.00097 -0.00097 2.07508 R3 2.60868 -0.00059 0.00000 -0.00232 -0.00230 2.60639 R4 3.91417 0.00206 0.00000 0.04935 0.04938 3.96355 R5 3.98263 0.00804 0.00000 0.11556 0.11557 4.09819 R6 3.98590 0.01012 0.00000 0.13167 0.13166 4.11756 R7 2.08366 -0.00039 0.00000 -0.00130 -0.00130 2.08237 R8 2.63927 -0.00201 0.00000 0.00213 0.00205 2.64133 R9 4.69156 0.00712 0.00000 0.08634 0.08632 4.77788 R10 2.08259 -0.00040 0.00000 -0.00127 -0.00127 2.08132 R11 2.61420 0.00130 0.00000 -0.00038 -0.00046 2.61373 R12 2.08174 -0.00073 0.00000 -0.00070 -0.00067 2.08107 R13 2.07656 -0.00036 0.00000 -0.00050 -0.00050 2.07606 R14 3.84144 0.00150 0.00000 0.04179 0.04186 3.88330 R15 4.17026 0.00642 0.00000 0.09064 0.09068 4.26094 R16 4.02640 0.00919 0.00000 0.11943 0.11935 4.14575 R17 2.07050 0.00177 0.00000 0.00151 0.00151 2.07201 R18 2.07173 0.00145 0.00000 0.00137 0.00137 2.07310 R19 2.62984 -0.00255 0.00000 -0.00806 -0.00799 2.62186 R20 2.07146 0.00156 0.00000 0.00319 0.00318 2.07463 R21 2.07272 0.00195 0.00000 0.00207 0.00207 2.07479 A1 2.00551 -0.00053 0.00000 -0.00165 -0.00108 2.00443 A2 2.13730 -0.00015 0.00000 -0.00366 -0.00378 2.13352 A3 2.09433 0.00033 0.00000 0.00435 0.00390 2.09824 A4 2.08725 -0.00039 0.00000 0.00085 0.00076 2.08801 A5 2.12938 -0.00026 0.00000 -0.00627 -0.00634 2.12304 A6 2.06183 0.00054 0.00000 0.00323 0.00313 2.06496 A7 2.06510 0.00074 0.00000 0.00265 0.00259 2.06769 A8 2.12129 -0.00083 0.00000 -0.00627 -0.00645 2.11484 A9 2.08963 -0.00008 0.00000 0.00085 0.00081 2.09044 A10 2.12423 -0.00039 0.00000 -0.00411 -0.00420 2.12004 A11 2.09552 0.00033 0.00000 0.00406 0.00380 2.09931 A12 2.00465 -0.00058 0.00000 -0.00309 -0.00278 2.00186 A13 2.07035 -0.00143 0.00000 -0.01530 -0.01519 2.05517 A14 2.07852 0.00080 0.00000 0.01108 0.01073 2.08925 A15 2.08527 0.00027 0.00000 0.00348 0.00375 2.08901 A16 2.09050 0.00016 0.00000 -0.00105 -0.00122 2.08928 A17 2.07638 0.00046 0.00000 0.01024 0.01021 2.08659 A18 2.04690 -0.00151 0.00000 -0.01353 -0.01337 2.03353 A19 1.33765 0.00434 0.00000 0.04512 0.04527 1.38292 A20 1.91313 -0.00335 0.00000 -0.03429 -0.03423 1.87890 A21 1.73529 0.00022 0.00000 -0.00622 -0.00645 1.72884 A22 1.76372 -0.00053 0.00000 -0.00890 -0.00899 1.75473 A23 1.38984 0.00417 0.00000 0.04284 0.04294 1.43278 A24 1.86772 -0.00175 0.00000 -0.02357 -0.02354 1.84419 A25 1.68068 -0.00040 0.00000 -0.01926 -0.01915 1.66153 A26 1.33737 0.00295 0.00000 0.03665 0.03669 1.37406 A27 1.97428 -0.00170 0.00000 -0.01708 -0.01713 1.95715 A28 1.89344 0.00093 0.00000 0.00305 0.00307 1.89651 A29 1.46652 0.00237 0.00000 0.02794 0.02796 1.49448 A30 1.69195 -0.00124 0.00000 -0.02205 -0.02208 1.66987 D1 2.83228 -0.00246 0.00000 -0.00066 -0.00063 2.83166 D2 -0.41556 -0.00367 0.00000 -0.02498 -0.02501 -0.44057 D3 0.02848 -0.00108 0.00000 0.00304 0.00294 0.03143 D4 3.06383 -0.00229 0.00000 -0.02128 -0.02144 3.04238 D5 -3.03451 0.00133 0.00000 0.02318 0.02328 -3.01123 D6 -0.02166 -0.00022 0.00000 -0.00150 -0.00146 -0.02312 D7 0.00232 0.00008 0.00000 -0.00093 -0.00093 0.00139 D8 3.01517 -0.00147 0.00000 -0.02561 -0.02567 2.98950 D9 0.45153 0.00419 0.00000 0.02961 0.02968 0.48120 D10 -3.07029 0.00207 0.00000 0.01926 0.01935 -3.05095 D11 -2.82058 0.00268 0.00000 0.00472 0.00474 -2.81584 D12 -0.05922 0.00057 0.00000 -0.00564 -0.00559 -0.06481 D13 -2.75595 0.00245 0.00000 0.01160 0.01151 -2.74444 D14 -0.01633 -0.00036 0.00000 -0.00346 -0.00352 -0.01984 D15 0.04997 0.00098 0.00000 0.00623 0.00622 0.05620 D16 2.78959 -0.00183 0.00000 -0.00883 -0.00880 2.78079 D17 -2.05295 0.00282 0.00000 0.04883 0.04882 -2.00413 D18 0.98239 0.00161 0.00000 0.02451 0.02443 1.00683 D19 -0.88934 -0.00136 0.00000 -0.01794 -0.01786 -0.90721 D20 -2.94846 0.00003 0.00000 -0.00623 -0.00600 -2.95446 D21 1.29890 -0.00141 0.00000 -0.02404 -0.02369 1.27521 D22 1.06574 -0.00030 0.00000 -0.00285 -0.00334 1.06240 D23 -0.99338 0.00109 0.00000 0.00886 0.00852 -0.98485 D24 -3.02921 -0.00035 0.00000 -0.00895 -0.00916 -3.03837 D25 -3.00669 -0.00138 0.00000 -0.01753 -0.01770 -3.02439 D26 1.21738 0.00001 0.00000 -0.00581 -0.00584 1.21154 D27 -0.81845 -0.00143 0.00000 -0.02362 -0.02352 -0.84197 D28 -1.02428 -0.00037 0.00000 -0.01516 -0.01509 -1.03937 D29 1.98680 -0.00188 0.00000 -0.04006 -0.04003 1.94677 D30 0.92855 0.00060 0.00000 0.01011 0.01011 0.93865 D31 -1.15608 -0.00040 0.00000 0.00194 0.00176 -1.15432 D32 3.08788 0.00086 0.00000 0.01203 0.01202 3.09990 D33 -1.17592 0.00045 0.00000 0.00836 0.00830 -1.16762 D34 3.02264 -0.00055 0.00000 0.00019 -0.00005 3.02259 D35 0.98341 0.00071 0.00000 0.01028 0.01021 0.99363 D36 3.13483 -0.00013 0.00000 -0.00094 -0.00068 3.13415 D37 1.05021 -0.00112 0.00000 -0.00911 -0.00903 1.04118 D38 -0.98902 0.00013 0.00000 0.00098 0.00123 -0.98779 D39 -0.06254 0.00027 0.00000 0.00764 0.00756 -0.05498 D40 1.57315 0.00375 0.00000 0.04289 0.04288 1.61603 D41 -1.97041 0.00093 0.00000 0.02783 0.02785 -1.94256 D42 1.89155 -0.00103 0.00000 -0.02365 -0.02381 1.86774 D43 -1.58572 -0.00250 0.00000 -0.02902 -0.02910 -1.61481 Item Value Threshold Converged? Maximum Force 0.010125 0.000450 NO RMS Force 0.002470 0.000300 NO Maximum Displacement 0.073002 0.001800 NO RMS Displacement 0.021817 0.001200 NO Predicted change in Energy=-5.731681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188049 0.880290 1.204736 2 1 0 0.728729 0.008722 1.602976 3 1 0 -0.075150 1.640810 1.951811 4 6 0 -0.456665 0.852248 -0.014223 5 1 0 -1.216731 1.615608 -0.246290 6 6 0 -0.066957 -0.025446 -1.029815 7 1 0 -0.532729 0.080032 -2.022279 8 6 0 1.002882 -0.885697 -0.861122 9 1 0 1.297300 -1.248313 0.136169 10 1 0 1.350211 -1.508341 -1.696949 11 6 0 2.134608 1.289258 0.539294 12 1 0 2.602844 1.172027 1.523795 13 1 0 1.630167 2.239214 0.323399 14 6 0 2.514819 0.459953 -0.506004 15 1 0 2.356210 0.783969 -1.542887 16 1 0 3.295464 -0.294527 -0.342254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100255 0.000000 3 H 1.098083 1.852463 0.000000 4 C 1.379240 2.175323 2.152364 0.000000 5 H 2.149319 3.128367 2.476992 1.101941 0.000000 6 C 2.424583 2.750613 3.415636 1.397729 2.151500 7 H 3.401993 3.839120 4.294042 2.152764 2.445402 8 C 2.837328 2.635702 3.931664 2.422389 3.400181 9 H 2.627399 2.013687 3.677935 2.740688 3.829970 10 H 3.933949 3.684729 5.026157 3.415955 4.295656 11 C 2.097418 2.178919 2.646095 2.685527 3.457617 12 H 2.453191 2.207228 2.752200 3.439238 4.233098 13 H 2.168671 2.724886 2.432677 2.528345 2.969555 14 C 2.918420 2.800272 3.760747 3.037345 3.915030 15 H 3.501376 3.625763 4.342649 3.202147 3.890848 16 H 3.664614 3.234812 4.513236 3.937152 4.900788 6 7 8 9 10 6 C 0.000000 7 H 1.101388 0.000000 8 C 1.383128 2.153839 0.000000 9 H 2.171663 3.126085 1.101255 0.000000 10 H 2.156944 2.484800 1.098604 1.852225 0.000000 11 C 3.006233 3.890832 2.823544 2.702381 3.666418 12 H 3.883645 4.857872 3.532978 3.080259 4.373403 13 H 3.136893 3.852583 3.400242 3.508376 4.266655 14 C 2.678723 3.425052 2.054954 2.193835 2.578534 15 H 2.605789 3.011863 2.254792 2.840897 2.508078 16 H 3.442530 4.197361 2.423765 2.265227 2.663184 11 12 13 14 15 11 C 0.000000 12 H 1.096463 0.000000 13 H 1.097036 1.877749 0.000000 14 C 1.387428 2.152878 2.153205 0.000000 15 H 2.154043 3.100961 2.475459 1.097848 0.000000 16 H 2.152461 2.472375 3.104215 1.097934 1.867317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.788126 -1.263032 0.488466 2 1 0 0.238436 -1.026837 1.411838 3 1 0 1.080845 -2.316043 0.382316 4 6 0 1.408010 -0.290538 -0.268040 5 1 0 2.178157 -0.579181 -1.001411 6 6 0 0.981240 1.040225 -0.243870 7 1 0 1.429333 1.748355 -0.958587 8 6 0 -0.101706 1.430935 0.522691 9 1 0 -0.383451 0.888228 1.438579 10 1 0 -0.477574 2.461676 0.465883 11 6 0 -1.162792 -1.067002 -0.256286 12 1 0 -1.613734 -1.761567 0.462368 13 1 0 -0.644198 -1.494438 -1.123376 14 6 0 -1.579705 0.255917 -0.288288 15 1 0 -1.435254 0.849966 -1.200159 16 1 0 -2.371596 0.590811 0.394511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4310496 3.9629247 2.4799650 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.9699137736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 9.239089 Diff= 0.490D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.694231 Diff=-0.554D+01 RMSDP= 0.619D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.306494 Diff=-0.388D+00 RMSDP= 0.283D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.250171 Diff=-0.563D-01 RMSDP= 0.447D-03. It= 5 PL= 0.665D-03 DiagD=F ESCF= 3.263744 Diff= 0.136D-01 RMSDP= 0.262D-03. It= 6 PL= 0.326D-03 DiagD=F ESCF= 3.263351 Diff=-0.393D-03 RMSDP= 0.321D-03. It= 7 PL= 0.757D-04 DiagD=F ESCF= 3.262955 Diff=-0.396D-03 RMSDP= 0.787D-04. It= 8 PL= 0.472D-04 DiagD=F ESCF= 3.263081 Diff= 0.125D-03 RMSDP= 0.597D-04. 3-point extrapolation. It= 9 PL= 0.356D-04 DiagD=F ESCF= 3.263063 Diff=-0.176D-04 RMSDP= 0.146D-03. It= 10 PL= 0.141D-03 DiagD=F ESCF= 3.263054 Diff=-0.878D-05 RMSDP= 0.695D-04. It= 11 PL= 0.416D-04 DiagD=F ESCF= 3.263072 Diff= 0.173D-04 RMSDP= 0.527D-04. It= 12 PL= 0.318D-04 DiagD=F ESCF= 3.263058 Diff=-0.137D-04 RMSDP= 0.147D-03. It= 13 PL= 0.671D-05 DiagD=F ESCF= 3.262995 Diff=-0.628D-04 RMSDP= 0.493D-05. It= 14 PL= 0.360D-05 DiagD=F ESCF= 3.263039 Diff= 0.442D-04 RMSDP= 0.366D-05. It= 15 PL= 0.287D-05 DiagD=F ESCF= 3.263039 Diff=-0.672D-07 RMSDP= 0.827D-05. It= 16 PL= 0.104D-05 DiagD=F ESCF= 3.263039 Diff=-0.212D-06 RMSDP= 0.795D-06. It= 17 PL= 0.647D-06 DiagD=F ESCF= 3.263039 Diff= 0.126D-06 RMSDP= 0.597D-06. 3-point extrapolation. It= 18 PL= 0.468D-06 DiagD=F ESCF= 3.263039 Diff=-0.175D-08 RMSDP= 0.142D-05. It= 19 PL= 0.179D-05 DiagD=F ESCF= 3.263039 Diff=-0.950D-09 RMSDP= 0.701D-06. It= 20 PL= 0.545D-06 DiagD=F ESCF= 3.263039 Diff= 0.187D-08 RMSDP= 0.531D-06. It= 21 PL= 0.404D-06 DiagD=F ESCF= 3.263039 Diff=-0.140D-08 RMSDP= 0.147D-05. It= 22 PL= 0.716D-07 DiagD=F ESCF= 3.263039 Diff=-0.628D-08 RMSDP= 0.545D-07. Energy= 0.119916824390 NIter= 23. Dipole moment= -0.206516 -0.064541 0.044859 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002796761 -0.007702893 0.002722833 2 1 -0.008503471 -0.005443182 0.004743523 3 1 0.002130974 0.001357529 -0.000751159 4 6 -0.004555663 -0.002553749 0.000218632 5 1 -0.000095287 -0.000045480 0.000263142 6 6 -0.000576708 -0.001156678 0.000090301 7 1 -0.000145138 -0.000558674 0.000080313 8 6 -0.001820135 -0.003522724 0.004087170 9 1 -0.006271573 -0.008163651 0.000966997 10 1 0.001158744 0.001633539 -0.000508896 11 6 0.005033340 0.004219709 -0.009463333 12 1 -0.000240514 0.001371043 0.001485224 13 1 0.010611600 0.008920816 -0.001387550 14 6 -0.001129891 0.008486461 0.000847296 15 1 0.006532147 0.004296208 -0.002508084 16 1 0.000668338 -0.001138274 -0.000886409 ------------------------------------------------------------------- Cartesian Forces: Max 0.010611600 RMS 0.004217769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007439045 RMS 0.001785215 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.07345 0.00795 0.01784 0.02107 0.02138 Eigenvalues --- 0.02338 0.03374 0.03622 0.04194 0.04387 Eigenvalues --- 0.04634 0.04766 0.05208 0.06398 0.06893 Eigenvalues --- 0.07671 0.07861 0.08521 0.08742 0.09208 Eigenvalues --- 0.09646 0.10046 0.10269 0.13239 0.15745 Eigenvalues --- 0.15895 0.17469 0.19625 0.31407 0.31685 Eigenvalues --- 0.32613 0.32626 0.32873 0.33409 0.33483 Eigenvalues --- 0.33484 0.34110 0.34125 0.36381 0.40205 Eigenvalues --- 0.42588 0.462711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01555 -0.00374 -0.08966 0.44439 0.07173 R6 R7 R8 R9 R10 1 0.08034 -0.00061 0.10566 -0.09747 -0.00180 R11 R12 R13 R14 R15 1 -0.09083 -0.01653 -0.00504 0.41907 0.10787 R16 R17 R18 R19 R20 1 0.08418 -0.01116 -0.01299 -0.11902 -0.01542 R21 A1 A2 A3 A4 1 -0.00954 0.00450 0.02546 0.03567 -0.00098 A5 A6 A7 A8 A9 1 0.02170 -0.02049 -0.01908 0.02099 -0.00255 A10 A11 A12 A13 A14 1 0.03080 0.03626 0.00479 -0.00843 0.04829 A15 A16 A17 A18 A19 1 0.03108 0.03523 0.04894 -0.00333 -0.15282 A20 A21 A22 A23 A24 1 0.00472 -0.05605 -0.04535 -0.14152 -0.00995 A25 A26 A27 A28 A29 1 -0.06249 -0.15766 -0.00177 -0.01924 -0.13370 A30 D1 D2 D3 D4 1 -0.05422 0.25250 0.25308 0.02065 0.02122 D5 D6 D7 D8 D9 1 -0.00026 -0.00540 0.00166 -0.00348 -0.23599 D10 D11 D12 D13 D14 1 -0.01773 -0.24259 -0.02433 -0.21848 -0.00194 D15 D16 D17 D18 D19 1 0.01493 0.23146 0.03897 0.03955 -0.00190 D20 D21 D22 D23 D24 1 -0.00446 0.01790 -0.03804 -0.04060 -0.01824 D25 D26 D27 D28 D29 1 -0.02408 -0.02664 -0.00427 -0.04603 -0.05263 D30 D31 D32 D33 D34 1 0.01819 0.02907 0.04023 0.00346 0.01434 D35 D36 D37 D38 D39 1 0.02550 0.03291 0.04379 0.05496 -0.00526 D40 D41 D42 D43 1 -0.16578 0.05075 -0.05796 0.17545 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00671 -0.01555 -0.00093 -0.07345 2 R2 0.00505 -0.00374 0.00018 0.00795 3 R3 0.05390 -0.08966 0.00957 0.01784 4 R4 -0.19312 0.44439 0.01182 0.02107 5 R5 0.19212 0.07173 0.00371 0.02138 6 R6 0.23746 0.08034 -0.00409 0.02338 7 R7 -0.00316 -0.00061 0.00245 0.03374 8 R8 -0.04851 0.10566 -0.00137 0.03622 9 R9 0.32189 -0.09747 -0.00231 0.04194 10 R10 -0.00345 -0.00180 -0.00064 0.04387 11 R11 0.05538 -0.09083 -0.00026 0.04634 12 R12 0.00808 -0.01653 0.00026 0.04766 13 R13 0.00532 -0.00504 0.00029 0.05208 14 R14 -0.18824 0.41907 -0.00031 0.06398 15 R15 0.12895 0.10787 0.00039 0.06893 16 R16 0.21212 0.08418 0.00010 0.07671 17 R17 0.02463 -0.01116 0.00034 0.07861 18 R18 0.02507 -0.01299 0.00205 0.08521 19 R19 0.04843 -0.11902 -0.00027 0.08742 20 R20 0.02578 -0.01542 -0.00046 0.09208 21 R21 0.02542 -0.00954 -0.00058 0.09646 22 A1 0.00109 0.00450 0.00200 0.10046 23 A2 -0.03515 0.02546 -0.00104 0.10269 24 A3 -0.02744 0.03567 0.00019 0.13239 25 A4 -0.00942 -0.00098 -0.00026 0.15745 26 A5 -0.02476 0.02170 0.00039 0.15895 27 A6 0.03025 -0.02049 0.00065 0.17469 28 A7 0.03123 -0.01908 -0.00015 0.19625 29 A8 -0.02890 0.02099 -0.00048 0.31407 30 A9 -0.00790 -0.00255 -0.00121 0.31685 31 A10 -0.04003 0.03080 -0.00017 0.32613 32 A11 -0.02743 0.03626 0.00005 0.32626 33 A12 -0.00837 0.00479 0.00040 0.32873 34 A13 -0.03384 -0.00843 0.00043 0.33409 35 A14 -0.01944 0.04829 -0.00003 0.33483 36 A15 -0.01046 0.03108 -0.00003 0.33484 37 A16 -0.02607 0.03523 0.00011 0.34110 38 A17 -0.01898 0.04894 0.00151 0.34125 39 A18 -0.04012 -0.00333 -0.00244 0.36381 40 A19 0.20494 -0.15282 -0.00039 0.40205 41 A20 -0.06623 0.00472 -0.00122 0.42588 42 A21 0.05334 -0.05605 0.00018 0.46271 43 A22 0.04572 -0.04535 0.000001000.00000 44 A23 0.19289 -0.14152 0.000001000.00000 45 A24 -0.03094 -0.00995 0.000001000.00000 46 A25 0.04458 -0.06249 0.000001000.00000 47 A26 0.17894 -0.15766 0.000001000.00000 48 A27 -0.03208 -0.00177 0.000001000.00000 49 A28 0.02582 -0.01924 0.000001000.00000 50 A29 0.14998 -0.13370 0.000001000.00000 51 A30 0.03341 -0.05422 0.000001000.00000 52 D1 -0.24202 0.25250 0.000001000.00000 53 D2 -0.27537 0.25308 0.000001000.00000 54 D3 -0.02581 0.02065 0.000001000.00000 55 D4 -0.05915 0.02122 0.000001000.00000 56 D5 0.03681 -0.00026 0.000001000.00000 57 D6 -0.00533 -0.00540 0.000001000.00000 58 D7 0.00108 0.00166 0.000001000.00000 59 D8 -0.04106 -0.00348 0.000001000.00000 60 D9 0.28741 -0.23599 0.000001000.00000 61 D10 0.05638 -0.01773 0.000001000.00000 62 D11 0.24808 -0.24259 0.000001000.00000 63 D12 0.01705 -0.02433 0.000001000.00000 64 D13 0.23351 -0.21848 0.000001000.00000 65 D14 -0.00491 -0.00194 0.000001000.00000 66 D15 0.01575 0.01493 0.000001000.00000 67 D16 -0.22267 0.23146 0.000001000.00000 68 D17 0.03082 0.03897 0.000001000.00000 69 D18 -0.00253 0.03955 0.000001000.00000 70 D19 -0.04324 -0.00190 0.000001000.00000 71 D20 -0.00074 -0.00446 0.000001000.00000 72 D21 -0.05332 0.01790 0.000001000.00000 73 D22 0.01705 -0.03804 0.000001000.00000 74 D23 0.05954 -0.04060 0.000001000.00000 75 D24 0.00697 -0.01824 0.000001000.00000 76 D25 -0.01521 -0.02408 0.000001000.00000 77 D26 0.02729 -0.02664 0.000001000.00000 78 D27 -0.02529 -0.00427 0.000001000.00000 79 D28 0.03792 -0.04603 0.000001000.00000 80 D29 -0.00142 -0.05263 0.000001000.00000 81 D30 -0.01707 0.01819 0.000001000.00000 82 D31 -0.04400 0.02907 0.000001000.00000 83 D32 -0.01341 0.04023 0.000001000.00000 84 D33 0.00020 0.00346 0.000001000.00000 85 D34 -0.02672 0.01434 0.000001000.00000 86 D35 0.00387 0.02550 0.000001000.00000 87 D36 -0.03933 0.03291 0.000001000.00000 88 D37 -0.06626 0.04379 0.000001000.00000 89 D38 -0.03567 0.05496 0.000001000.00000 90 D39 0.02353 -0.00526 0.000001000.00000 91 D40 0.21151 -0.16578 0.000001000.00000 92 D41 -0.02691 0.05075 0.000001000.00000 93 D42 0.04553 -0.05796 0.000001000.00000 94 D43 -0.17223 0.17545 0.000001000.00000 RFO step: Lambda0=1.170658442D-05 Lambda=-9.35658541D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.02121236 RMS(Int)= 0.00029749 Iteration 2 RMS(Cart)= 0.00024322 RMS(Int)= 0.00014731 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07918 -0.00057 0.00000 -0.00095 -0.00093 2.07825 R2 2.07508 -0.00008 0.00000 0.00006 0.00006 2.07514 R3 2.60639 -0.00060 0.00000 -0.00009 -0.00008 2.60631 R4 3.96355 0.00199 0.00000 0.03888 0.03901 4.00255 R5 4.09819 0.00631 0.00000 0.12006 0.11997 4.21817 R6 4.11756 0.00744 0.00000 0.12933 0.12928 4.24684 R7 2.08237 -0.00002 0.00000 -0.00016 -0.00016 2.08220 R8 2.64133 0.00030 0.00000 0.00305 0.00300 2.64432 R9 4.77788 0.00514 0.00000 0.09353 0.09354 4.87142 R10 2.08132 -0.00006 0.00000 -0.00025 -0.00025 2.08107 R11 2.61373 -0.00048 0.00000 -0.00166 -0.00173 2.61200 R12 2.08107 -0.00061 0.00000 -0.00061 -0.00058 2.08049 R13 2.07606 -0.00017 0.00000 -0.00016 -0.00016 2.07590 R14 3.88330 0.00202 0.00000 0.03700 0.03710 3.92040 R15 4.26094 0.00480 0.00000 0.08906 0.08906 4.35000 R16 4.14575 0.00669 0.00000 0.11556 0.11547 4.26122 R17 2.07201 0.00108 0.00000 0.00163 0.00163 2.07365 R18 2.07310 0.00076 0.00000 0.00124 0.00127 2.07437 R19 2.62186 -0.00229 0.00000 -0.00603 -0.00598 2.61587 R20 2.07463 0.00069 0.00000 0.00239 0.00239 2.07702 R21 2.07479 0.00113 0.00000 0.00178 0.00178 2.07657 A1 2.00443 -0.00037 0.00000 -0.00225 -0.00171 2.00272 A2 2.13352 -0.00018 0.00000 -0.00365 -0.00378 2.12974 A3 2.09824 0.00036 0.00000 0.00372 0.00328 2.10152 A4 2.08801 -0.00020 0.00000 0.00085 0.00075 2.08876 A5 2.12304 0.00000 0.00000 -0.00401 -0.00403 2.11902 A6 2.06496 0.00011 0.00000 0.00074 0.00064 2.06560 A7 2.06769 0.00026 0.00000 0.00077 0.00072 2.06841 A8 2.11484 -0.00028 0.00000 -0.00378 -0.00389 2.11095 A9 2.09044 -0.00010 0.00000 0.00036 0.00033 2.09077 A10 2.12004 -0.00024 0.00000 -0.00349 -0.00356 2.11648 A11 2.09931 0.00027 0.00000 0.00280 0.00253 2.10184 A12 2.00186 -0.00037 0.00000 -0.00246 -0.00218 1.99969 A13 2.05517 -0.00107 0.00000 -0.01386 -0.01366 2.04151 A14 2.08925 0.00072 0.00000 0.00942 0.00907 2.09832 A15 2.08901 0.00011 0.00000 0.00184 0.00197 2.09098 A16 2.08928 0.00005 0.00000 -0.00168 -0.00190 2.08739 A17 2.08659 0.00043 0.00000 0.00845 0.00842 2.09501 A18 2.03353 -0.00099 0.00000 -0.01089 -0.01068 2.02285 A19 1.38292 0.00300 0.00000 0.04877 0.04895 1.43187 A20 1.87890 -0.00214 0.00000 -0.03304 -0.03301 1.84589 A21 1.72884 -0.00020 0.00000 -0.00735 -0.00756 1.72128 A22 1.75473 -0.00059 0.00000 -0.01009 -0.01019 1.74454 A23 1.43278 0.00267 0.00000 0.04334 0.04347 1.47625 A24 1.84419 -0.00109 0.00000 -0.02276 -0.02278 1.82141 A25 1.66153 -0.00079 0.00000 -0.02312 -0.02306 1.63847 A26 1.37406 0.00221 0.00000 0.04369 0.04375 1.41781 A27 1.95715 -0.00088 0.00000 -0.01378 -0.01383 1.94332 A28 1.89651 0.00088 0.00000 0.00434 0.00436 1.90087 A29 1.49448 0.00146 0.00000 0.02955 0.02957 1.52405 A30 1.66987 -0.00125 0.00000 -0.02519 -0.02521 1.64466 D1 2.83166 -0.00177 0.00000 -0.01111 -0.01110 2.82056 D2 -0.44057 -0.00258 0.00000 -0.03297 -0.03301 -0.47358 D3 0.03143 -0.00102 0.00000 -0.00304 -0.00310 0.02833 D4 3.04238 -0.00182 0.00000 -0.02490 -0.02502 3.01737 D5 -3.01123 0.00086 0.00000 0.01994 0.01999 -2.99124 D6 -0.02312 -0.00005 0.00000 0.00014 0.00016 -0.02296 D7 0.00139 0.00004 0.00000 -0.00163 -0.00163 -0.00024 D8 2.98950 -0.00086 0.00000 -0.02143 -0.02145 2.96805 D9 0.48120 0.00277 0.00000 0.03295 0.03301 0.51421 D10 -3.05095 0.00168 0.00000 0.02292 0.02297 -3.02798 D11 -2.81584 0.00189 0.00000 0.01293 0.01296 -2.80289 D12 -0.06481 0.00079 0.00000 0.00289 0.00292 -0.06189 D13 -2.74444 0.00139 0.00000 0.01119 0.01112 -2.73331 D14 -0.01984 -0.00021 0.00000 -0.00242 -0.00246 -0.02230 D15 0.05620 0.00040 0.00000 -0.00013 -0.00017 0.05603 D16 2.78079 -0.00120 0.00000 -0.01374 -0.01375 2.76704 D17 -2.00413 0.00164 0.00000 0.04186 0.04188 -1.96225 D18 1.00683 0.00083 0.00000 0.02000 0.01997 1.02679 D19 -0.90721 -0.00069 0.00000 -0.01157 -0.01152 -0.91873 D20 -2.95446 0.00026 0.00000 -0.00152 -0.00125 -2.95571 D21 1.27521 -0.00066 0.00000 -0.01917 -0.01884 1.25637 D22 1.06240 -0.00014 0.00000 0.00138 0.00089 1.06329 D23 -0.98485 0.00081 0.00000 0.01144 0.01116 -0.97369 D24 -3.03837 -0.00010 0.00000 -0.00622 -0.00643 -3.04479 D25 -3.02439 -0.00074 0.00000 -0.01223 -0.01242 -3.03681 D26 1.21154 0.00020 0.00000 -0.00217 -0.00214 1.20940 D27 -0.84197 -0.00071 0.00000 -0.01983 -0.01973 -0.86171 D28 -1.03937 0.00001 0.00000 -0.01168 -0.01165 -1.05102 D29 1.94677 -0.00088 0.00000 -0.03170 -0.03170 1.91507 D30 0.93865 0.00017 0.00000 0.00599 0.00598 0.94463 D31 -1.15432 -0.00048 0.00000 -0.00291 -0.00313 -1.15745 D32 3.09990 0.00037 0.00000 0.00497 0.00497 3.10487 D33 -1.16762 0.00002 0.00000 0.00323 0.00319 -1.16443 D34 3.02259 -0.00062 0.00000 -0.00567 -0.00592 3.01667 D35 0.99363 0.00022 0.00000 0.00220 0.00217 0.99580 D36 3.13415 -0.00029 0.00000 -0.00553 -0.00528 3.12887 D37 1.04118 -0.00093 0.00000 -0.01442 -0.01439 1.02679 D38 -0.98779 -0.00009 0.00000 -0.00655 -0.00629 -0.99408 D39 -0.05498 0.00031 0.00000 0.00810 0.00805 -0.04692 D40 1.61603 0.00264 0.00000 0.04606 0.04608 1.66211 D41 -1.94256 0.00104 0.00000 0.03246 0.03250 -1.91006 D42 1.86774 -0.00094 0.00000 -0.02677 -0.02691 1.84083 D43 -1.61481 -0.00193 0.00000 -0.03810 -0.03820 -1.65301 Item Value Threshold Converged? Maximum Force 0.007439 0.000450 NO RMS Force 0.001785 0.000300 NO Maximum Displacement 0.066290 0.001800 NO RMS Displacement 0.021252 0.001200 NO Predicted change in Energy=-4.088964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185040 0.861599 1.210410 2 1 0 0.694806 -0.025110 1.614596 3 1 0 -0.054990 1.632846 1.954333 4 6 0 -0.460723 0.842023 -0.008112 5 1 0 -1.202440 1.621641 -0.245037 6 6 0 -0.071381 -0.035954 -1.025784 7 1 0 -0.520198 0.084482 -2.024195 8 6 0 0.995274 -0.897613 -0.851715 9 1 0 1.262221 -1.282466 0.144636 10 1 0 1.361085 -1.506475 -1.689696 11 6 0 2.139111 1.309707 0.527051 12 1 0 2.593054 1.194208 1.519382 13 1 0 1.660232 2.272789 0.307704 14 6 0 2.513324 0.474950 -0.511854 15 1 0 2.376157 0.806283 -1.550821 16 1 0 3.282479 -0.293104 -0.350543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099764 0.000000 3 H 1.098115 1.851062 0.000000 4 C 1.379199 2.172636 2.154347 0.000000 5 H 2.149672 3.125630 2.480724 1.101854 0.000000 6 C 2.423204 2.749322 3.415590 1.399317 2.153249 7 H 3.400580 3.837844 4.294477 2.154529 2.448206 8 C 2.829075 2.633293 3.921757 2.420315 3.397741 9 H 2.625492 2.015859 3.675471 2.739584 3.828868 10 H 3.924472 3.681945 5.013936 3.414990 4.294626 11 C 2.118059 2.247334 2.637353 2.695230 3.443746 12 H 2.450433 2.258129 2.719140 3.432612 4.207332 13 H 2.232157 2.814313 2.462296 2.577845 2.987374 14 C 2.921746 2.842333 3.744200 3.038660 3.897819 15 H 3.525401 3.679405 4.345087 3.229414 3.895669 16 H 3.655686 3.260313 4.490037 3.926491 4.877692 6 7 8 9 10 6 C 0.000000 7 H 1.101256 0.000000 8 C 1.382212 2.153107 0.000000 9 H 2.168449 3.122401 1.100949 0.000000 10 H 2.157585 2.486415 1.098519 1.850602 0.000000 11 C 3.018009 3.883549 2.842819 2.763067 3.667448 12 H 3.884635 4.845696 3.542699 3.129690 4.371456 13 H 3.179146 3.870492 3.440621 3.581179 4.285083 14 C 2.684371 3.412021 2.074587 2.254938 2.577016 15 H 2.641112 3.022242 2.301923 2.911752 2.529528 16 H 3.430810 4.171814 2.418246 2.303363 2.637680 11 12 13 14 15 11 C 0.000000 12 H 1.097326 0.000000 13 H 1.097709 1.871272 0.000000 14 C 1.384261 2.156296 2.152131 0.000000 15 H 2.151088 3.102205 2.473318 1.099113 0.000000 16 H 2.155566 2.486770 3.106249 1.098876 1.862993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.718801 -1.299374 0.499702 2 1 0 0.232361 -1.020071 1.445665 3 1 0 0.920542 -2.372788 0.385950 4 6 0 1.384949 -0.377368 -0.280262 5 1 0 2.103990 -0.723530 -1.040021 6 6 0 1.042104 0.979133 -0.259113 7 1 0 1.503112 1.649478 -1.001322 8 6 0 0.002136 1.437280 0.527702 9 1 0 -0.268250 0.932511 1.468014 10 1 0 -0.329173 2.482363 0.458572 11 6 0 -1.237582 -0.998588 -0.254132 12 1 0 -1.703779 -1.667288 0.480461 13 1 0 -0.787624 -1.467301 -1.138898 14 6 0 -1.566403 0.345804 -0.279933 15 1 0 -1.423210 0.922046 -1.204860 16 1 0 -2.311998 0.743262 0.422664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4102342 3.9261266 2.4768366 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.6709109317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 9.047662 Diff= 0.471D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.567196 Diff=-0.548D+01 RMSDP= 0.607D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.189922 Diff=-0.377D+00 RMSDP= 0.271D-02. It= 4 PL= 0.143D-02 DiagD=F ESCF= 3.137253 Diff=-0.527D-01 RMSDP= 0.400D-03. It= 5 PL= 0.633D-03 DiagD=F ESCF= 3.150200 Diff= 0.129D-01 RMSDP= 0.231D-03. It= 6 PL= 0.308D-03 DiagD=F ESCF= 3.149892 Diff=-0.308D-03 RMSDP= 0.275D-03. It= 7 PL= 0.729D-04 DiagD=F ESCF= 3.149597 Diff=-0.295D-03 RMSDP= 0.680D-04. It= 8 PL= 0.424D-04 DiagD=F ESCF= 3.149688 Diff= 0.911D-04 RMSDP= 0.512D-04. 3-point extrapolation. It= 9 PL= 0.263D-04 DiagD=F ESCF= 3.149675 Diff=-0.130D-04 RMSDP= 0.111D-03. It= 10 PL= 0.934D-04 DiagD=F ESCF= 3.149666 Diff=-0.874D-05 RMSDP= 0.619D-04. It= 11 PL= 0.310D-04 DiagD=F ESCF= 3.149683 Diff= 0.166D-04 RMSDP= 0.466D-04. It= 12 PL= 0.229D-04 DiagD=F ESCF= 3.149672 Diff=-0.107D-04 RMSDP= 0.117D-03. It= 13 PL= 0.596D-05 DiagD=F ESCF= 3.149631 Diff=-0.406D-04 RMSDP= 0.691D-05. 4-point extrapolation. It= 14 PL= 0.417D-05 DiagD=F ESCF= 3.149658 Diff= 0.265D-04 RMSDP= 0.520D-05. It= 15 PL= 0.579D-05 DiagD=F ESCF= 3.149659 Diff= 0.654D-06 RMSDP= 0.269D-04. It= 16 PL= 0.281D-05 DiagD=F ESCF= 3.149656 Diff=-0.291D-05 RMSDP= 0.365D-05. It= 17 PL= 0.233D-05 DiagD=F ESCF= 3.149658 Diff= 0.203D-05 RMSDP= 0.274D-05. 3-point extrapolation. It= 18 PL= 0.179D-05 DiagD=F ESCF= 3.149658 Diff=-0.375D-07 RMSDP= 0.605D-05. It= 19 PL= 0.677D-05 DiagD=F ESCF= 3.149658 Diff=-0.242D-07 RMSDP= 0.329D-05. It= 20 PL= 0.218D-05 DiagD=F ESCF= 3.149658 Diff= 0.462D-07 RMSDP= 0.248D-05. It= 21 PL= 0.164D-05 DiagD=F ESCF= 3.149658 Diff=-0.306D-07 RMSDP= 0.624D-05. It= 22 PL= 0.359D-06 DiagD=F ESCF= 3.149657 Diff=-0.116D-06 RMSDP= 0.364D-06. It= 23 PL= 0.210D-06 DiagD=F ESCF= 3.149658 Diff= 0.763D-07 RMSDP= 0.273D-06. 3-point extrapolation. It= 24 PL= 0.148D-06 DiagD=F ESCF= 3.149658 Diff=-0.351D-09 RMSDP= 0.552D-06. It= 25 PL= 0.547D-06 DiagD=F ESCF= 3.149658 Diff=-0.316D-09 RMSDP= 0.339D-06. It= 26 PL= 0.184D-06 DiagD=F ESCF= 3.149658 Diff= 0.572D-09 RMSDP= 0.255D-06. It= 27 PL= 0.146D-06 DiagD=F ESCF= 3.149658 Diff=-0.319D-09 RMSDP= 0.623D-06. It= 28 PL= 0.463D-07 DiagD=F ESCF= 3.149658 Diff=-0.117D-08 RMSDP= 0.432D-07. Energy= 0.115750050975 NIter= 29. Dipole moment= -0.209140 -0.049199 0.044479 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003251498 -0.005376746 0.001326811 2 1 -0.005434161 -0.003431359 0.003252506 3 1 0.001365529 0.001018069 -0.000739337 4 6 -0.002417335 -0.001292436 0.001431900 5 1 -0.000347992 -0.000321213 0.000268819 6 6 0.001071378 -0.000847748 -0.000105840 7 1 -0.000485450 -0.000606114 0.000149757 8 6 -0.003184849 -0.003465967 0.002366890 9 1 -0.003593971 -0.005281828 0.000468027 10 1 0.000779142 0.001376850 -0.000602958 11 6 0.003607117 0.002739274 -0.006963063 12 1 -0.000558704 0.000466599 0.000861653 13 1 0.007614827 0.006161903 -0.000863960 14 6 0.000798770 0.007323699 0.000798944 15 1 0.004138072 0.002364402 -0.001448896 16 1 -0.000100875 -0.000827385 -0.000201254 ------------------------------------------------------------------- Cartesian Forces: Max 0.007614827 RMS 0.002986180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004863364 RMS 0.001222531 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.07380 0.00788 0.01690 0.02027 0.02139 Eigenvalues --- 0.02346 0.03420 0.03679 0.04298 0.04411 Eigenvalues --- 0.04770 0.04924 0.05237 0.06452 0.06966 Eigenvalues --- 0.07727 0.07908 0.08469 0.08652 0.09054 Eigenvalues --- 0.09470 0.09984 0.10091 0.13161 0.15667 Eigenvalues --- 0.15860 0.17433 0.19630 0.31191 0.31498 Eigenvalues --- 0.32607 0.32626 0.32770 0.33300 0.33483 Eigenvalues --- 0.33484 0.34110 0.34125 0.36370 0.40248 Eigenvalues --- 0.42608 0.462701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01592 -0.00378 -0.09040 0.44640 0.08798 R6 R7 R8 R9 R10 1 0.09681 -0.00067 0.10579 -0.08628 -0.00179 R11 R12 R13 R14 R15 1 -0.09152 -0.01690 -0.00499 0.42251 0.11953 R16 R17 R18 R19 R20 1 0.09898 -0.01112 -0.01365 -0.11955 -0.01565 R21 A1 A2 A3 A4 1 -0.00953 0.00458 0.02748 0.03503 -0.00077 A5 A6 A7 A8 A9 1 0.02144 -0.02068 -0.01931 0.02076 -0.00249 A10 A11 A12 A13 A14 1 0.03244 0.03612 0.00523 -0.00920 0.04823 A15 A16 A17 A18 A19 1 0.03320 0.03677 0.04957 -0.00379 -0.14844 A20 A21 A22 A23 A24 1 0.00166 -0.05695 -0.04665 -0.13827 -0.01186 A25 A26 A27 A28 A29 1 -0.06515 -0.15288 -0.00246 -0.01776 -0.13103 A30 D1 D2 D3 D4 1 -0.05754 0.24988 0.24794 0.01851 0.01658 D5 D6 D7 D8 D9 1 0.00160 -0.00558 0.00132 -0.00586 -0.23163 D10 D11 D12 D13 D14 1 -0.01338 -0.24051 -0.02226 -0.21804 -0.00262 D15 D16 D17 D18 D19 1 0.01459 0.23001 0.04193 0.03999 -0.00662 D20 D21 D22 D23 D24 1 -0.00661 0.01302 -0.03857 -0.03855 -0.01892 D25 D26 D27 D28 D29 1 -0.02484 -0.02482 -0.00519 -0.04543 -0.05431 D30 D31 D32 D33 D34 1 0.01668 0.02852 0.03919 0.00392 0.01576 D35 D36 D37 D38 D39 1 0.02643 0.03155 0.04339 0.05406 -0.00421 D40 D41 D42 D43 1 -0.16027 0.05515 -0.06198 0.17065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00720 -0.01592 0.00098 -0.07380 2 R2 0.00568 -0.00378 0.00026 0.00788 3 R3 0.05301 -0.09040 0.00910 0.01690 4 R4 -0.18982 0.44640 0.00585 0.02027 5 R5 0.19336 0.08798 0.00035 0.02139 6 R6 0.23596 0.09681 -0.00149 0.02346 7 R7 -0.00300 -0.00067 0.00146 0.03420 8 R8 -0.04488 0.10579 -0.00071 0.03679 9 R9 0.32536 -0.08628 -0.00154 0.04298 10 R10 -0.00325 -0.00179 -0.00030 0.04411 11 R11 0.05329 -0.09152 -0.00012 0.04770 12 R12 0.00866 -0.01690 0.00007 0.04924 13 R13 0.00585 -0.00499 0.00018 0.05237 14 R14 -0.18400 0.42251 -0.00017 0.06452 15 R15 0.12725 0.11953 0.00015 0.06966 16 R16 0.20953 0.09898 0.00007 0.07727 17 R17 0.02335 -0.01112 -0.00001 0.07908 18 R18 0.02398 -0.01365 -0.00107 0.08469 19 R19 0.04784 -0.11955 -0.00041 0.08652 20 R20 0.02470 -0.01565 -0.00006 0.09054 21 R21 0.02399 -0.00953 -0.00034 0.09470 22 A1 0.00211 0.00458 0.00132 0.09984 23 A2 -0.03739 0.02748 -0.00138 0.10091 24 A3 -0.02720 0.03503 0.00045 0.13161 25 A4 -0.01043 -0.00077 -0.00014 0.15667 26 A5 -0.02141 0.02144 0.00013 0.15860 27 A6 0.02768 -0.02068 0.00050 0.17433 28 A7 0.02871 -0.01931 -0.00006 0.19630 29 A8 -0.02534 0.02076 -0.00021 0.31191 30 A9 -0.00884 -0.00249 -0.00074 0.31498 31 A10 -0.04131 0.03244 -0.00017 0.32607 32 A11 -0.02696 0.03612 -0.00003 0.32626 33 A12 -0.00817 0.00523 -0.00010 0.32770 34 A13 -0.03465 -0.00920 0.00023 0.33300 35 A14 -0.01871 0.04823 -0.00003 0.33483 36 A15 -0.01126 0.03320 0.00003 0.33484 37 A16 -0.02867 0.03677 0.00002 0.34110 38 A17 -0.01786 0.04957 0.00066 0.34125 39 A18 -0.03874 -0.00379 -0.00200 0.36370 40 A19 0.20590 -0.14844 -0.00084 0.40248 41 A20 -0.06595 0.00166 -0.00168 0.42608 42 A21 0.05090 -0.05695 0.00078 0.46270 43 A22 0.04358 -0.04665 0.000001000.00000 44 A23 0.19252 -0.13827 0.000001000.00000 45 A24 -0.03182 -0.01186 0.000001000.00000 46 A25 0.03917 -0.06515 0.000001000.00000 47 A26 0.18040 -0.15288 0.000001000.00000 48 A27 -0.02954 -0.00246 0.000001000.00000 49 A28 0.02689 -0.01776 0.000001000.00000 50 A29 0.14879 -0.13103 0.000001000.00000 51 A30 0.02864 -0.05754 0.000001000.00000 52 D1 -0.24712 0.24988 0.000001000.00000 53 D2 -0.27674 0.24794 0.000001000.00000 54 D3 -0.03291 0.01851 0.000001000.00000 55 D4 -0.06253 0.01658 0.000001000.00000 56 D5 0.03299 0.00160 0.000001000.00000 57 D6 -0.00377 -0.00558 0.000001000.00000 58 D7 0.00059 0.00132 0.000001000.00000 59 D8 -0.03617 -0.00586 0.000001000.00000 60 D9 0.28636 -0.23163 0.000001000.00000 61 D10 0.05971 -0.01338 0.000001000.00000 62 D11 0.25278 -0.24051 0.000001000.00000 63 D12 0.02614 -0.02226 0.000001000.00000 64 D13 0.22859 -0.21804 0.000001000.00000 65 D14 -0.00428 -0.00262 0.000001000.00000 66 D15 0.01190 0.01459 0.000001000.00000 67 D16 -0.22097 0.23001 0.000001000.00000 68 D17 0.02408 0.04193 0.000001000.00000 69 D18 -0.00553 0.03999 0.000001000.00000 70 D19 -0.03366 -0.00662 0.000001000.00000 71 D20 0.00714 -0.00661 0.000001000.00000 72 D21 -0.04478 0.01302 0.000001000.00000 73 D22 0.02132 -0.03857 0.000001000.00000 74 D23 0.06211 -0.03855 0.000001000.00000 75 D24 0.01020 -0.01892 0.000001000.00000 76 D25 -0.01113 -0.02484 0.000001000.00000 77 D26 0.02967 -0.02482 0.000001000.00000 78 D27 -0.02225 -0.00519 0.000001000.00000 79 D28 0.03939 -0.04543 0.000001000.00000 80 D29 0.00582 -0.05431 0.000001000.00000 81 D30 -0.02041 0.01668 0.000001000.00000 82 D31 -0.04880 0.02852 0.000001000.00000 83 D32 -0.01835 0.03919 0.000001000.00000 84 D33 -0.00667 0.00392 0.000001000.00000 85 D34 -0.03507 0.01576 0.000001000.00000 86 D35 -0.00461 0.02643 0.000001000.00000 87 D36 -0.04374 0.03155 0.000001000.00000 88 D37 -0.07213 0.04339 0.000001000.00000 89 D38 -0.04168 0.05406 0.000001000.00000 90 D39 0.02372 -0.00421 0.000001000.00000 91 D40 0.21066 -0.16027 0.000001000.00000 92 D41 -0.02221 0.05515 0.000001000.00000 93 D42 0.04165 -0.06198 0.000001000.00000 94 D43 -0.17505 0.17065 0.000001000.00000 RFO step: Lambda0=1.288587410D-05 Lambda=-5.34315109D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.02095540 RMS(Int)= 0.00031341 Iteration 2 RMS(Cart)= 0.00024390 RMS(Int)= 0.00014754 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07825 -0.00030 0.00000 -0.00011 -0.00008 2.07817 R2 2.07514 -0.00008 0.00000 -0.00009 -0.00009 2.07505 R3 2.60631 -0.00150 0.00000 -0.00138 -0.00138 2.60493 R4 4.00255 0.00177 0.00000 0.02573 0.02596 4.02851 R5 4.21817 0.00452 0.00000 0.12262 0.12239 4.34055 R6 4.24684 0.00486 0.00000 0.12178 0.12170 4.36855 R7 2.08220 -0.00005 0.00000 -0.00028 -0.00028 2.08192 R8 2.64432 0.00081 0.00000 0.00043 0.00040 2.64473 R9 4.87142 0.00353 0.00000 0.10313 0.10318 4.97460 R10 2.08107 0.00000 0.00000 0.00003 0.00003 2.08111 R11 2.61200 -0.00099 0.00000 -0.00038 -0.00044 2.61156 R12 2.08049 -0.00037 0.00000 0.00016 0.00020 2.08069 R13 2.07590 -0.00004 0.00000 0.00022 0.00022 2.07612 R14 3.92040 0.00220 0.00000 0.03195 0.03207 3.95247 R15 4.35000 0.00338 0.00000 0.08569 0.08565 4.43565 R16 4.26122 0.00441 0.00000 0.10766 0.10758 4.36879 R17 2.07365 0.00050 0.00000 0.00130 0.00130 2.07495 R18 2.07437 0.00032 0.00000 0.00123 0.00131 2.07568 R19 2.61587 -0.00205 0.00000 -0.00364 -0.00362 2.61226 R20 2.07702 0.00009 0.00000 0.00169 0.00171 2.07873 R21 2.07657 0.00048 0.00000 0.00116 0.00116 2.07774 A1 2.00272 -0.00017 0.00000 -0.00112 -0.00063 2.00208 A2 2.12974 -0.00012 0.00000 -0.00445 -0.00469 2.12505 A3 2.10152 0.00017 0.00000 0.00134 0.00098 2.10250 A4 2.08876 -0.00012 0.00000 0.00103 0.00095 2.08971 A5 2.11902 0.00014 0.00000 -0.00343 -0.00343 2.11559 A6 2.06560 -0.00007 0.00000 0.00003 -0.00005 2.06555 A7 2.06841 -0.00003 0.00000 -0.00102 -0.00103 2.06738 A8 2.11095 -0.00001 0.00000 -0.00181 -0.00187 2.10908 A9 2.09077 -0.00001 0.00000 0.00076 0.00074 2.09151 A10 2.11648 -0.00014 0.00000 -0.00249 -0.00255 2.11393 A11 2.10184 0.00023 0.00000 0.00080 0.00055 2.10239 A12 1.99969 -0.00018 0.00000 -0.00136 -0.00111 1.99857 A13 2.04151 -0.00069 0.00000 -0.01193 -0.01164 2.02986 A14 2.09832 0.00050 0.00000 0.00561 0.00526 2.10358 A15 2.09098 0.00007 0.00000 0.00157 0.00152 2.09250 A16 2.08739 0.00004 0.00000 -0.00087 -0.00112 2.08626 A17 2.09501 0.00037 0.00000 0.00519 0.00515 2.10016 A18 2.02285 -0.00058 0.00000 -0.00778 -0.00754 2.01532 A19 1.43187 0.00177 0.00000 0.05120 0.05141 1.48328 A20 1.84589 -0.00132 0.00000 -0.03136 -0.03137 1.81452 A21 1.72128 -0.00008 0.00000 -0.00546 -0.00566 1.71562 A22 1.74454 -0.00047 0.00000 -0.00999 -0.01007 1.73447 A23 1.47625 0.00138 0.00000 0.04181 0.04194 1.51819 A24 1.82141 -0.00064 0.00000 -0.02168 -0.02174 1.79967 A25 1.63847 -0.00076 0.00000 -0.02581 -0.02584 1.61263 A26 1.41781 0.00147 0.00000 0.05126 0.05134 1.46915 A27 1.94332 -0.00045 0.00000 -0.01149 -0.01156 1.93176 A28 1.90087 0.00059 0.00000 0.00419 0.00421 1.90507 A29 1.52405 0.00075 0.00000 0.03042 0.03043 1.55448 A30 1.64466 -0.00105 0.00000 -0.02697 -0.02701 1.61765 D1 2.82056 -0.00126 0.00000 -0.02201 -0.02200 2.79856 D2 -0.47358 -0.00165 0.00000 -0.04035 -0.04036 -0.51394 D3 0.02833 -0.00084 0.00000 -0.00729 -0.00733 0.02099 D4 3.01737 -0.00123 0.00000 -0.02563 -0.02569 2.99168 D5 -2.99124 0.00039 0.00000 0.01574 0.01574 -2.97550 D6 -0.02296 0.00004 0.00000 0.00219 0.00220 -0.02076 D7 -0.00024 0.00000 0.00000 -0.00228 -0.00228 -0.00251 D8 2.96805 -0.00035 0.00000 -0.01583 -0.01582 2.95223 D9 0.51421 0.00150 0.00000 0.03422 0.03426 0.54847 D10 -3.02798 0.00120 0.00000 0.02496 0.02497 -3.00301 D11 -2.80289 0.00115 0.00000 0.02032 0.02035 -2.78254 D12 -0.06189 0.00085 0.00000 0.01106 0.01106 -0.05083 D13 -2.73331 0.00049 0.00000 0.00997 0.00995 -2.72337 D14 -0.02230 -0.00009 0.00000 -0.00099 -0.00101 -0.02331 D15 0.05603 -0.00005 0.00000 -0.00784 -0.00789 0.04814 D16 2.76704 -0.00064 0.00000 -0.01879 -0.01885 2.74819 D17 -1.96225 0.00077 0.00000 0.03478 0.03481 -1.92744 D18 1.02679 0.00038 0.00000 0.01644 0.01645 1.04325 D19 -0.91873 -0.00027 0.00000 -0.00662 -0.00658 -0.92531 D20 -2.95571 0.00033 0.00000 0.00197 0.00230 -2.95341 D21 1.25637 -0.00026 0.00000 -0.01779 -0.01746 1.23890 D22 1.06329 0.00003 0.00000 0.00579 0.00532 1.06861 D23 -0.97369 0.00063 0.00000 0.01438 0.01419 -0.95949 D24 -3.04479 0.00004 0.00000 -0.00539 -0.00557 -3.05036 D25 -3.03681 -0.00032 0.00000 -0.00722 -0.00747 -3.04427 D26 1.20940 0.00028 0.00000 0.00137 0.00141 1.21081 D27 -0.86171 -0.00031 0.00000 -0.01839 -0.01835 -0.88006 D28 -1.05102 0.00018 0.00000 -0.00874 -0.00876 -1.05978 D29 1.91507 -0.00018 0.00000 -0.02265 -0.02267 1.89240 D30 0.94463 -0.00018 0.00000 0.00124 0.00121 0.94585 D31 -1.15745 -0.00058 0.00000 -0.00970 -0.00994 -1.16739 D32 3.10487 -0.00007 0.00000 -0.00415 -0.00413 3.10074 D33 -1.16443 -0.00025 0.00000 -0.00247 -0.00251 -1.16695 D34 3.01667 -0.00065 0.00000 -0.01341 -0.01367 3.00300 D35 0.99580 -0.00013 0.00000 -0.00786 -0.00786 0.98794 D36 3.12887 -0.00038 0.00000 -0.01080 -0.01058 3.11829 D37 1.02679 -0.00079 0.00000 -0.02174 -0.02173 1.00506 D38 -0.99408 -0.00027 0.00000 -0.01618 -0.01592 -1.01000 D39 -0.04692 0.00021 0.00000 0.00926 0.00924 -0.03769 D40 1.66211 0.00151 0.00000 0.04879 0.04885 1.71096 D41 -1.91006 0.00093 0.00000 0.03783 0.03789 -1.87217 D42 1.84083 -0.00082 0.00000 -0.02956 -0.02966 1.81117 D43 -1.65301 -0.00136 0.00000 -0.04737 -0.04750 -1.70051 Item Value Threshold Converged? Maximum Force 0.004863 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.068610 0.001800 NO RMS Displacement 0.020977 0.001200 NO Predicted change in Energy=-2.541010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185280 0.845781 1.214846 2 1 0 0.661184 -0.055635 1.627585 3 1 0 -0.033288 1.628527 1.953286 4 6 0 -0.463533 0.831500 -0.001301 5 1 0 -1.191882 1.622481 -0.241319 6 6 0 -0.074965 -0.045505 -1.020400 7 1 0 -0.513423 0.086752 -2.021932 8 6 0 0.989904 -0.908640 -0.844559 9 1 0 1.232384 -1.318339 0.148251 10 1 0 1.372234 -1.500367 -1.687581 11 6 0 2.139880 1.330001 0.515112 12 1 0 2.577277 1.211911 1.515302 13 1 0 1.695447 2.309096 0.290748 14 6 0 2.511074 0.489060 -0.517321 15 1 0 2.400050 0.826754 -1.558319 16 1 0 3.265429 -0.293571 -0.352040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099722 0.000000 3 H 1.098070 1.850614 0.000000 4 C 1.378468 2.169163 2.154246 0.000000 5 H 2.149477 3.121334 2.481667 1.101704 0.000000 6 C 2.420422 2.748426 3.412760 1.399530 2.153287 7 H 3.397211 3.836529 4.290683 2.154086 2.447315 8 C 2.822510 2.635749 3.913065 2.419018 3.395683 9 H 2.630108 2.027097 3.680231 2.742318 3.831090 10 H 3.916293 3.685536 5.002138 3.413383 4.291683 11 C 2.131797 2.311737 2.622998 2.700546 3.429048 12 H 2.438437 2.300151 2.679636 3.419258 4.178617 13 H 2.296922 2.906679 2.493136 2.632447 3.015162 14 C 2.921810 2.884339 3.725059 3.038393 3.882358 15 H 3.549087 3.735272 4.346878 3.259515 3.907640 16 H 3.638760 3.279882 4.459879 3.910750 4.852952 6 7 8 9 10 6 C 0.000000 7 H 1.101274 0.000000 8 C 1.381980 2.153371 0.000000 9 H 2.166798 3.119586 1.101054 0.000000 10 H 2.157809 2.487256 1.098637 1.850127 0.000000 11 C 3.025782 3.875859 2.860536 2.823445 3.667714 12 H 3.878823 4.830159 3.547595 3.174859 4.366582 13 H 3.224533 3.894407 3.484328 3.659647 4.304679 14 C 2.688205 3.401954 2.091557 2.311866 2.573769 15 H 2.678786 3.041524 2.347245 2.979471 2.547274 16 H 3.415623 4.148845 2.408091 2.331033 2.612320 11 12 13 14 15 11 C 0.000000 12 H 1.098016 0.000000 13 H 1.098402 1.865736 0.000000 14 C 1.382348 2.158345 2.151919 0.000000 15 H 2.149434 3.102725 2.472419 1.100018 0.000000 16 H 2.157499 2.495395 3.106751 1.099491 1.859871 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.652351 -1.328611 0.508937 2 1 0 0.233567 -1.017314 1.476978 3 1 0 0.769141 -2.413609 0.386889 4 6 0 1.358198 -0.455382 -0.290705 5 1 0 2.029074 -0.849431 -1.070707 6 6 0 1.093608 0.918806 -0.273910 7 1 0 1.567513 1.553753 -1.038802 8 6 0 0.096870 1.438619 0.529943 9 1 0 -0.158494 0.971437 1.493712 10 1 0 -0.193732 2.494647 0.444159 11 6 0 -1.299561 -0.932567 -0.251161 12 1 0 -1.773522 -1.575728 0.502062 13 1 0 -0.927670 -1.434054 -1.154873 14 6 0 -1.549208 0.426907 -0.270978 15 1 0 -1.416377 0.989020 -1.207153 16 1 0 -2.243047 0.874644 0.454970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3927542 3.8983059 2.4754471 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4291372253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.946709 Diff= 0.461D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.491888 Diff=-0.545D+01 RMSDP= 0.603D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.117782 Diff=-0.374D+00 RMSDP= 0.267D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.066281 Diff=-0.515D-01 RMSDP= 0.369D-03. It= 5 PL= 0.616D-03 DiagD=F ESCF= 3.079079 Diff= 0.128D-01 RMSDP= 0.204D-03. It= 6 PL= 0.294D-03 DiagD=F ESCF= 3.078831 Diff=-0.249D-03 RMSDP= 0.231D-03. It= 7 PL= 0.684D-04 DiagD=F ESCF= 3.078617 Diff=-0.214D-03 RMSDP= 0.537D-04. It= 8 PL= 0.388D-04 DiagD=F ESCF= 3.078686 Diff= 0.687D-04 RMSDP= 0.402D-04. 3-point extrapolation. It= 9 PL= 0.233D-04 DiagD=F ESCF= 3.078678 Diff=-0.802D-05 RMSDP= 0.776D-04. It= 10 PL= 0.772D-04 DiagD=F ESCF= 3.078670 Diff=-0.760D-05 RMSDP= 0.509D-04. It= 11 PL= 0.288D-04 DiagD=F ESCF= 3.078684 Diff= 0.138D-04 RMSDP= 0.381D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.078677 Diff=-0.720D-05 RMSDP= 0.832D-04. It= 13 PL= 0.536D-05 DiagD=F ESCF= 3.078655 Diff=-0.214D-04 RMSDP= 0.830D-05. 4-point extrapolation. It= 14 PL= 0.398D-05 DiagD=F ESCF= 3.078668 Diff= 0.124D-04 RMSDP= 0.627D-05. It= 15 PL= 0.666D-05 DiagD=F ESCF= 3.078668 Diff= 0.387D-07 RMSDP= 0.278D-04. It= 16 PL= 0.231D-05 DiagD=F ESCF= 3.078665 Diff=-0.279D-05 RMSDP= 0.393D-05. It= 17 PL= 0.196D-05 DiagD=F ESCF= 3.078667 Diff= 0.240D-05 RMSDP= 0.296D-05. 3-point extrapolation. It= 18 PL= 0.148D-05 DiagD=F ESCF= 3.078667 Diff=-0.434D-07 RMSDP= 0.698D-05. It= 19 PL= 0.576D-05 DiagD=F ESCF= 3.078667 Diff=-0.236D-07 RMSDP= 0.349D-05. It= 20 PL= 0.177D-05 DiagD=F ESCF= 3.078667 Diff= 0.460D-07 RMSDP= 0.263D-05. It= 21 PL= 0.131D-05 DiagD=F ESCF= 3.078667 Diff=-0.342D-07 RMSDP= 0.701D-05. It= 22 PL= 0.263D-06 DiagD=F ESCF= 3.078667 Diff=-0.144D-06 RMSDP= 0.268D-06. It= 23 PL= 0.183D-06 DiagD=F ESCF= 3.078667 Diff= 0.990D-07 RMSDP= 0.202D-06. 3-point extrapolation. It= 24 PL= 0.125D-06 DiagD=F ESCF= 3.078667 Diff=-0.199D-09 RMSDP= 0.419D-06. It= 25 PL= 0.413D-06 DiagD=F ESCF= 3.078667 Diff=-0.147D-09 RMSDP= 0.248D-06. It= 26 PL= 0.146D-06 DiagD=F ESCF= 3.078667 Diff= 0.282D-09 RMSDP= 0.186D-06. It= 27 PL= 0.845D-07 DiagD=F ESCF= 3.078667 Diff=-0.174D-09 RMSDP= 0.367D-06. It= 28 PL= 0.435D-07 DiagD=F ESCF= 3.078667 Diff=-0.426D-09 RMSDP= 0.506D-07. Energy= 0.113141158495 NIter= 29. Dipole moment= -0.210654 -0.035819 0.046363 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002651660 -0.003174988 0.001409980 2 1 -0.002680650 -0.001672637 0.001936107 3 1 0.000736314 0.000757808 -0.000471817 4 6 -0.001466429 -0.000150625 0.001250568 5 1 -0.000563605 -0.000343777 0.000240705 6 6 0.002114589 -0.001111652 -0.000733049 7 1 -0.000533295 -0.000672322 0.000106549 8 6 -0.003810632 -0.002861917 0.000809751 9 1 -0.001463506 -0.002704611 -0.000008935 10 1 0.000376389 0.001066802 -0.000524904 11 6 0.002272736 0.001380215 -0.004542835 12 1 -0.000542643 -0.000105651 0.000460633 13 1 0.004778769 0.003640743 -0.000394247 14 6 0.001757008 0.005675418 0.000849769 15 1 0.002107674 0.000823144 -0.000635713 16 1 -0.000431059 -0.000545950 0.000247437 ------------------------------------------------------------------- Cartesian Forces: Max 0.005675418 RMS 0.001970272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002741835 RMS 0.000767210 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.07393 0.00781 0.01525 0.02010 0.02141 Eigenvalues --- 0.02357 0.03456 0.03745 0.04390 0.04439 Eigenvalues --- 0.04912 0.05092 0.05265 0.06481 0.07022 Eigenvalues --- 0.07761 0.07938 0.08398 0.08581 0.08934 Eigenvalues --- 0.09294 0.09840 0.10026 0.13094 0.15602 Eigenvalues --- 0.15829 0.17402 0.19640 0.30951 0.31286 Eigenvalues --- 0.32581 0.32626 0.32673 0.33150 0.33483 Eigenvalues --- 0.33484 0.34110 0.34125 0.36362 0.40284 Eigenvalues --- 0.42640 0.462531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01623 -0.00368 -0.09014 0.44846 0.10988 R6 R7 R8 R9 R10 1 0.11760 -0.00063 0.10617 -0.06939 -0.00175 R11 R12 R13 R14 R15 1 -0.09222 -0.01730 -0.00496 0.42702 0.13463 R16 R17 R18 R19 R20 1 0.11739 -0.01100 -0.01450 -0.11984 -0.01587 R21 A1 A2 A3 A4 1 -0.00949 0.00518 0.02986 0.03461 -0.00072 A5 A6 A7 A8 A9 1 0.02134 -0.02109 -0.01954 0.02064 -0.00262 A10 A11 A12 A13 A14 1 0.03409 0.03565 0.00580 -0.00966 0.04827 A15 A16 A17 A18 A19 1 0.03613 0.03833 0.04994 -0.00433 -0.14190 A20 A21 A22 A23 A24 1 -0.00275 -0.05789 -0.04814 -0.13343 -0.01465 A25 A26 A27 A28 A29 1 -0.06915 -0.14558 -0.00350 -0.01608 -0.12710 A30 D1 D2 D3 D4 1 -0.06220 0.24579 0.24043 0.01631 0.01095 D5 D6 D7 D8 D9 1 0.00426 -0.00539 0.00084 -0.00882 -0.22584 D10 D11 D12 D13 D14 1 -0.00800 -0.23737 -0.01954 -0.21729 -0.00303 D15 D16 D17 D18 D19 1 0.01316 0.22742 0.04616 0.04079 -0.01132 D20 D21 D22 D23 D24 1 -0.00856 0.00782 -0.03912 -0.03636 -0.01997 D25 D26 D27 D28 D29 1 -0.02565 -0.02289 -0.00650 -0.04501 -0.05654 D30 D31 D32 D33 D34 1 0.01506 0.02719 0.03740 0.00381 0.01593 D35 D36 D37 D38 D39 1 0.02615 0.02951 0.04163 0.05185 -0.00276 D40 D41 D42 D43 1 -0.15269 0.06157 -0.06736 0.16309 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00811 -0.01623 0.00199 -0.07393 2 R2 0.00635 -0.00368 0.00022 0.00781 3 R3 0.05271 -0.09014 0.00577 0.01525 4 R4 -0.19549 0.44846 0.00218 0.02010 5 R5 0.18484 0.10988 0.00005 0.02141 6 R6 0.22323 0.11760 -0.00061 0.02357 7 R7 -0.00289 -0.00063 0.00068 0.03456 8 R8 -0.04278 0.10617 -0.00031 0.03745 9 R9 0.32559 -0.06939 0.00053 0.04390 10 R10 -0.00303 -0.00175 0.00014 0.04439 11 R11 0.05263 -0.09222 -0.00016 0.04912 12 R12 0.00957 -0.01730 0.00013 0.05092 13 R13 0.00653 -0.00496 0.00007 0.05265 14 R14 -0.18745 0.42702 0.00005 0.06481 15 R15 0.11742 0.13463 0.00001 0.07022 16 R16 0.19687 0.11739 0.00001 0.07761 17 R17 0.02226 -0.01100 0.00029 0.07938 18 R18 0.02340 -0.01450 -0.00043 0.08398 19 R19 0.04899 -0.11984 -0.00034 0.08581 20 R20 0.02381 -0.01587 0.00019 0.08934 21 R21 0.02272 -0.00949 -0.00022 0.09294 22 A1 0.00268 0.00518 0.00040 0.09840 23 A2 -0.04067 0.02986 0.00176 0.10026 24 A3 -0.02802 0.03461 0.00048 0.13094 25 A4 -0.01139 -0.00072 -0.00021 0.15602 26 A5 -0.01809 0.02134 0.00010 0.15829 27 A6 0.02570 -0.02109 0.00044 0.17402 28 A7 0.02660 -0.01954 -0.00023 0.19640 29 A8 -0.02149 0.02064 -0.00016 0.30951 30 A9 -0.00970 -0.00262 -0.00033 0.31286 31 A10 -0.04255 0.03409 -0.00039 0.32581 32 A11 -0.02737 0.03565 0.00007 0.32626 33 A12 -0.00790 0.00580 -0.00042 0.32673 34 A13 -0.03444 -0.00966 0.00008 0.33150 35 A14 -0.01989 0.04827 0.00008 0.33483 36 A15 -0.01381 0.03613 -0.00002 0.33484 37 A16 -0.03143 0.03833 -0.00004 0.34110 38 A17 -0.01829 0.04994 0.00023 0.34125 39 A18 -0.03620 -0.00433 -0.00170 0.36362 40 A19 0.20542 -0.14190 0.00026 0.40284 41 A20 -0.06288 -0.00275 -0.00122 0.42640 42 A21 0.05062 -0.05789 0.00165 0.46253 43 A22 0.04331 -0.04814 0.000001000.00000 44 A23 0.19027 -0.13343 0.000001000.00000 45 A24 -0.03064 -0.01465 0.000001000.00000 46 A25 0.03648 -0.06915 0.000001000.00000 47 A26 0.18148 -0.14558 0.000001000.00000 48 A27 -0.02575 -0.00350 0.000001000.00000 49 A28 0.02780 -0.01608 0.000001000.00000 50 A29 0.14698 -0.12710 0.000001000.00000 51 A30 0.02706 -0.06220 0.000001000.00000 52 D1 -0.25646 0.24579 0.000001000.00000 53 D2 -0.27997 0.24043 0.000001000.00000 54 D3 -0.04053 0.01631 0.000001000.00000 55 D4 -0.06404 0.01095 0.000001000.00000 56 D5 0.02683 0.00426 0.000001000.00000 57 D6 -0.00205 -0.00539 0.000001000.00000 58 D7 0.00017 0.00084 0.000001000.00000 59 D8 -0.02871 -0.00882 0.000001000.00000 60 D9 0.28653 -0.22584 0.000001000.00000 61 D10 0.06165 -0.00800 0.000001000.00000 62 D11 0.26108 -0.23737 0.000001000.00000 63 D12 0.03620 -0.01954 0.000001000.00000 64 D13 0.22623 -0.21729 0.000001000.00000 65 D14 -0.00320 -0.00303 0.000001000.00000 66 D15 0.00712 0.01316 0.000001000.00000 67 D16 -0.22232 0.22742 0.000001000.00000 68 D17 0.01242 0.04616 0.000001000.00000 69 D18 -0.01109 0.04079 0.000001000.00000 70 D19 -0.02298 -0.01132 0.000001000.00000 71 D20 0.01568 -0.00856 0.000001000.00000 72 D21 -0.03531 0.00782 0.000001000.00000 73 D22 0.02669 -0.03912 0.000001000.00000 74 D23 0.06535 -0.03636 0.000001000.00000 75 D24 0.01437 -0.01997 0.000001000.00000 76 D25 -0.00528 -0.02565 0.000001000.00000 77 D26 0.03338 -0.02289 0.000001000.00000 78 D27 -0.01760 -0.00650 0.000001000.00000 79 D28 0.04298 -0.04501 0.000001000.00000 80 D29 0.01753 -0.05654 0.000001000.00000 81 D30 -0.02541 0.01506 0.000001000.00000 82 D31 -0.05505 0.02719 0.000001000.00000 83 D32 -0.02542 0.03740 0.000001000.00000 84 D33 -0.01454 0.00381 0.000001000.00000 85 D34 -0.04418 0.01593 0.000001000.00000 86 D35 -0.01455 0.02615 0.000001000.00000 87 D36 -0.04908 0.02951 0.000001000.00000 88 D37 -0.07872 0.04163 0.000001000.00000 89 D38 -0.04909 0.05185 0.000001000.00000 90 D39 0.02381 -0.00276 0.000001000.00000 91 D40 0.20892 -0.15269 0.000001000.00000 92 D41 -0.02051 0.06157 0.000001000.00000 93 D42 0.04112 -0.06736 0.000001000.00000 94 D43 -0.17800 0.16309 0.000001000.00000 RFO step: Lambda0=5.349020325D-05 Lambda=-2.22172225D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.02095760 RMS(Int)= 0.00035383 Iteration 2 RMS(Cart)= 0.00028065 RMS(Int)= 0.00015470 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07817 -0.00008 0.00000 0.00109 0.00112 2.07929 R2 2.07505 0.00008 0.00000 0.00063 0.00063 2.07568 R3 2.60493 -0.00053 0.00000 0.00379 0.00377 2.60870 R4 4.02851 0.00137 0.00000 0.01060 0.01096 4.03947 R5 4.34055 0.00274 0.00000 0.12289 0.12248 4.46303 R6 4.36855 0.00259 0.00000 0.10735 0.10728 4.47583 R7 2.08192 0.00007 0.00000 0.00034 0.00034 2.08226 R8 2.64473 0.00173 0.00000 0.00034 0.00033 2.64506 R9 4.97460 0.00228 0.00000 0.11649 0.11658 5.09119 R10 2.08111 0.00003 0.00000 0.00036 0.00036 2.08146 R11 2.61156 -0.00141 0.00000 0.00006 0.00003 2.61160 R12 2.08069 -0.00034 0.00000 0.00018 0.00021 2.08090 R13 2.07612 -0.00004 0.00000 0.00021 0.00021 2.07633 R14 3.95247 0.00222 0.00000 0.02667 0.02681 3.97928 R15 4.43565 0.00198 0.00000 0.07931 0.07921 4.51486 R16 4.36879 0.00237 0.00000 0.09500 0.09493 4.46372 R17 2.07495 0.00021 0.00000 0.00153 0.00153 2.07648 R18 2.07568 0.00001 0.00000 0.00115 0.00131 2.07699 R19 2.61226 -0.00158 0.00000 -0.00044 -0.00044 2.61182 R20 2.07873 -0.00026 0.00000 0.00087 0.00092 2.07965 R21 2.07774 0.00013 0.00000 0.00092 0.00092 2.07866 A1 2.00208 -0.00009 0.00000 -0.00096 -0.00057 2.00151 A2 2.12505 -0.00005 0.00000 -0.00494 -0.00527 2.11978 A3 2.10250 0.00014 0.00000 -0.00026 -0.00053 2.10197 A4 2.08971 -0.00007 0.00000 0.00051 0.00045 2.09016 A5 2.11559 0.00017 0.00000 -0.00204 -0.00204 2.11355 A6 2.06555 -0.00012 0.00000 -0.00076 -0.00081 2.06474 A7 2.06738 -0.00002 0.00000 -0.00068 -0.00067 2.06671 A8 2.10908 0.00011 0.00000 -0.00029 -0.00031 2.10876 A9 2.09151 -0.00009 0.00000 -0.00040 -0.00040 2.09111 A10 2.11393 0.00003 0.00000 -0.00140 -0.00148 2.11245 A11 2.10239 0.00009 0.00000 -0.00187 -0.00206 2.10033 A12 1.99857 -0.00004 0.00000 0.00002 0.00022 1.99879 A13 2.02986 -0.00034 0.00000 -0.00970 -0.00935 2.02051 A14 2.10358 0.00032 0.00000 0.00117 0.00085 2.10443 A15 2.09250 -0.00003 0.00000 0.00063 0.00029 2.09278 A16 2.08626 0.00012 0.00000 0.00022 -0.00008 2.08618 A17 2.10016 0.00018 0.00000 0.00097 0.00094 2.10110 A18 2.01532 -0.00026 0.00000 -0.00451 -0.00425 2.01107 A19 1.48328 0.00074 0.00000 0.05112 0.05133 1.53461 A20 1.81452 -0.00056 0.00000 -0.02885 -0.02888 1.78564 A21 1.71562 -0.00017 0.00000 -0.00309 -0.00324 1.71238 A22 1.73447 -0.00027 0.00000 -0.00832 -0.00838 1.72609 A23 1.51819 0.00030 0.00000 0.03801 0.03812 1.55631 A24 1.79967 -0.00020 0.00000 -0.01934 -0.01945 1.78022 A25 1.61263 -0.00071 0.00000 -0.02738 -0.02749 1.58514 A26 1.46915 0.00080 0.00000 0.05903 0.05917 1.52832 A27 1.93176 -0.00001 0.00000 -0.00881 -0.00892 1.92284 A28 1.90507 0.00048 0.00000 0.00517 0.00518 1.91025 A29 1.55448 0.00007 0.00000 0.02989 0.02988 1.58435 A30 1.61765 -0.00072 0.00000 -0.02745 -0.02751 1.59014 D1 2.79856 -0.00068 0.00000 -0.03096 -0.03095 2.76761 D2 -0.51394 -0.00078 0.00000 -0.04676 -0.04672 -0.56067 D3 0.02099 -0.00067 0.00000 -0.01057 -0.01059 0.01040 D4 2.99168 -0.00077 0.00000 -0.02637 -0.02637 2.96531 D5 -2.97550 0.00011 0.00000 0.01327 0.01325 -2.96225 D6 -0.02076 0.00009 0.00000 0.00495 0.00496 -0.01580 D7 -0.00251 0.00002 0.00000 -0.00219 -0.00219 -0.00470 D8 2.95223 0.00000 0.00000 -0.01051 -0.01047 2.94175 D9 0.54847 0.00057 0.00000 0.03544 0.03544 0.58391 D10 -3.00301 0.00078 0.00000 0.02613 0.02609 -2.97692 D11 -2.78254 0.00056 0.00000 0.02698 0.02701 -2.75553 D12 -0.05083 0.00076 0.00000 0.01767 0.01766 -0.03317 D13 -2.72337 -0.00003 0.00000 0.01111 0.01114 -2.71222 D14 -0.02331 0.00000 0.00000 0.00149 0.00148 -0.02184 D15 0.04814 -0.00026 0.00000 -0.01548 -0.01554 0.03260 D16 2.74819 -0.00022 0.00000 -0.02510 -0.02521 2.72299 D17 -1.92744 0.00008 0.00000 0.02698 0.02703 -1.90041 D18 1.04325 -0.00001 0.00000 0.01118 0.01125 1.05450 D19 -0.92531 0.00006 0.00000 -0.00019 -0.00016 -0.92547 D20 -2.95341 0.00034 0.00000 0.00722 0.00762 -2.94579 D21 1.23890 0.00007 0.00000 -0.01482 -0.01454 1.22437 D22 1.06861 0.00013 0.00000 0.01028 0.00986 1.07847 D23 -0.95949 0.00041 0.00000 0.01769 0.01764 -0.94186 D24 -3.05036 0.00014 0.00000 -0.00435 -0.00452 -3.05488 D25 -3.04427 0.00002 0.00000 -0.00124 -0.00151 -3.04579 D26 1.21081 0.00030 0.00000 0.00617 0.00626 1.21707 D27 -0.88006 0.00003 0.00000 -0.01586 -0.01589 -0.89595 D28 -1.05978 0.00038 0.00000 -0.00420 -0.00426 -1.06404 D29 1.89240 0.00037 0.00000 -0.01266 -0.01269 1.87970 D30 0.94585 -0.00026 0.00000 -0.00433 -0.00435 0.94150 D31 -1.16739 -0.00051 0.00000 -0.01738 -0.01760 -1.18499 D32 3.10074 -0.00024 0.00000 -0.01407 -0.01404 3.08670 D33 -1.16695 -0.00033 0.00000 -0.00872 -0.00875 -1.17570 D34 3.00300 -0.00057 0.00000 -0.02177 -0.02201 2.98099 D35 0.98794 -0.00031 0.00000 -0.01846 -0.01844 0.96950 D36 3.11829 -0.00034 0.00000 -0.01663 -0.01646 3.10183 D37 1.00506 -0.00059 0.00000 -0.02968 -0.02971 0.97534 D38 -1.01000 -0.00032 0.00000 -0.02637 -0.02615 -1.03615 D39 -0.03769 0.00027 0.00000 0.01176 0.01179 -0.02590 D40 1.71096 0.00071 0.00000 0.05210 0.05222 1.76318 D41 -1.87217 0.00074 0.00000 0.04248 0.04255 -1.82962 D42 1.81117 -0.00048 0.00000 -0.02923 -0.02928 1.78189 D43 -1.70051 -0.00070 0.00000 -0.05582 -0.05597 -1.75648 Item Value Threshold Converged? Maximum Force 0.002742 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.077867 0.001800 NO RMS Displacement 0.020961 0.001200 NO Predicted change in Energy=-1.161736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189518 0.834174 1.219887 2 1 0 0.631203 -0.079766 1.644525 3 1 0 -0.009773 1.629555 1.950734 4 6 0 -0.466607 0.820055 0.005401 5 1 0 -1.187650 1.617545 -0.235970 6 6 0 -0.078779 -0.055242 -1.015686 7 1 0 -0.512452 0.084345 -2.018515 8 6 0 0.986293 -0.918552 -0.841800 9 1 0 1.208114 -1.355021 0.144536 10 1 0 1.382429 -1.489697 -1.692747 11 6 0 2.136805 1.349869 0.504730 12 1 0 2.557118 1.225399 1.512332 13 1 0 1.736652 2.347146 0.273799 14 6 0 2.507724 0.501584 -0.521465 15 1 0 2.427959 0.844360 -1.564178 16 1 0 3.244496 -0.295948 -0.345226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100313 0.000000 3 H 1.098401 1.851052 0.000000 4 C 1.380462 2.168316 2.155994 0.000000 5 H 2.151693 3.118550 2.483790 1.101887 0.000000 6 C 2.420915 2.753434 3.412177 1.399705 2.153084 7 H 3.397389 3.840930 4.288974 2.153974 2.446234 8 C 2.820896 2.647917 3.909379 2.418971 3.394827 9 H 2.643197 2.051602 3.695036 2.748637 3.836746 10 H 3.912397 3.699951 4.994289 3.411392 4.287477 11 C 2.137596 2.368508 2.603258 2.703292 3.416474 12 H 2.417460 2.330253 2.635236 3.402655 4.151341 13 H 2.361734 2.998468 2.525282 2.694141 3.056751 14 C 2.918390 2.924178 3.704306 3.037377 3.870745 15 H 3.572358 3.791849 4.348986 3.292823 3.928687 16 H 3.613813 3.291678 4.423716 3.891104 4.828800 6 7 8 9 10 6 C 0.000000 7 H 1.101464 0.000000 8 C 1.381999 2.153299 0.000000 9 H 2.166018 3.116234 1.101167 0.000000 10 H 2.156665 2.484816 1.098745 1.850442 0.000000 11 C 3.032295 3.871289 2.877943 2.882470 3.668941 12 H 3.870255 4.815718 3.550487 3.217024 4.361671 13 H 3.275672 3.928541 3.531626 3.741937 4.325984 14 C 2.691525 3.396573 2.105742 2.362101 2.569706 15 H 2.719165 3.070840 2.389161 3.040560 2.560759 16 H 3.398766 4.130276 2.394515 2.346988 2.590009 11 12 13 14 15 11 C 0.000000 12 H 1.098826 0.000000 13 H 1.099096 1.861570 0.000000 14 C 1.382117 2.159324 2.152463 0.000000 15 H 2.149579 3.102707 2.472737 1.100504 0.000000 16 H 2.158267 2.497500 3.105274 1.099977 1.858193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.566220 -1.363033 0.515887 2 1 0 0.219428 -1.027223 1.504652 3 1 0 0.588423 -2.453211 0.383585 4 6 0 1.322486 -0.544250 -0.298566 5 1 0 1.944798 -0.987025 -1.092816 6 6 0 1.150932 0.844851 -0.286727 7 1 0 1.647847 1.440996 -1.068334 8 6 0 0.204296 1.434516 0.529419 9 1 0 -0.041136 1.007741 1.514404 10 1 0 -0.032499 2.502170 0.423192 11 6 0 -1.362959 -0.850356 -0.248802 12 1 0 -1.849205 -1.461871 0.523876 13 1 0 -1.085734 -1.378622 -1.171891 14 6 0 -1.521115 0.522623 -0.261503 15 1 0 -1.397893 1.074097 -1.205855 16 1 0 -2.153196 1.016841 0.490941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3725880 3.8778871 2.4724971 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1874619336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.933012 Diff= 0.460D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.464205 Diff=-0.547D+01 RMSDP= 0.608D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.085755 Diff=-0.378D+00 RMSDP= 0.271D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.032793 Diff=-0.530D-01 RMSDP= 0.367D-03. It= 5 PL= 0.613D-03 DiagD=F ESCF= 3.045925 Diff= 0.131D-01 RMSDP= 0.190D-03. It= 6 PL= 0.276D-03 DiagD=F ESCF= 3.045698 Diff=-0.227D-03 RMSDP= 0.194D-03. It= 7 PL= 0.617D-04 DiagD=F ESCF= 3.045538 Diff=-0.160D-03 RMSDP= 0.358D-04. It= 8 PL= 0.336D-04 DiagD=F ESCF= 3.045596 Diff= 0.584D-04 RMSDP= 0.263D-04. 3-point extrapolation. It= 9 PL= 0.194D-04 DiagD=F ESCF= 3.045593 Diff=-0.347D-05 RMSDP= 0.460D-04. It= 10 PL= 0.631D-04 DiagD=F ESCF= 3.045588 Diff=-0.455D-05 RMSDP= 0.352D-04. It= 11 PL= 0.255D-04 DiagD=F ESCF= 3.045596 Diff= 0.793D-05 RMSDP= 0.261D-04. It= 12 PL= 0.163D-04 DiagD=F ESCF= 3.045593 Diff=-0.338D-05 RMSDP= 0.497D-04. It= 13 PL= 0.321D-05 DiagD=F ESCF= 3.045585 Diff=-0.798D-05 RMSDP= 0.729D-05. 4-point extrapolation. It= 14 PL= 0.249D-05 DiagD=F ESCF= 3.045589 Diff= 0.397D-05 RMSDP= 0.552D-05. It= 15 PL= 0.523D-05 DiagD=F ESCF= 3.045588 Diff=-0.467D-06 RMSDP= 0.231D-04. It= 16 PL= 0.159D-05 DiagD=F ESCF= 3.045587 Diff=-0.167D-05 RMSDP= 0.386D-05. It= 17 PL= 0.131D-05 DiagD=F ESCF= 3.045588 Diff= 0.188D-05 RMSDP= 0.290D-05. 3-point extrapolation. It= 18 PL= 0.997D-06 DiagD=F ESCF= 3.045588 Diff=-0.416D-07 RMSDP= 0.756D-05. It= 19 PL= 0.410D-05 DiagD=F ESCF= 3.045588 Diff=-0.179D-07 RMSDP= 0.334D-05. It= 20 PL= 0.116D-05 DiagD=F ESCF= 3.045588 Diff= 0.359D-07 RMSDP= 0.252D-05. It= 21 PL= 0.871D-06 DiagD=F ESCF= 3.045588 Diff=-0.314D-07 RMSDP= 0.742D-05. It= 22 PL= 0.216D-06 DiagD=F ESCF= 3.045588 Diff=-0.157D-06 RMSDP= 0.893D-07. It= 23 PL= 0.167D-06 DiagD=F ESCF= 3.045588 Diff= 0.115D-06 RMSDP= 0.690D-07. Energy= 0.111925502907 NIter= 24. Dipole moment= -0.212899 -0.022245 0.049203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002415016 -0.001270556 -0.000525468 2 1 -0.000505264 -0.000106727 0.000529772 3 1 0.000127979 0.000330660 -0.000413636 4 6 0.000249446 0.000217782 0.001610681 5 1 -0.000467428 -0.000463706 0.000360949 6 6 0.001907043 -0.000299026 -0.000148807 7 1 -0.000484532 -0.000585560 0.000158207 8 6 -0.003255381 -0.001824430 -0.000345928 9 1 0.000152274 -0.000536905 -0.000233040 10 1 0.000083656 0.000601240 -0.000388797 11 6 0.001054157 -0.000154742 -0.002322324 12 1 -0.000279368 -0.000313663 0.000105879 13 1 0.002071516 0.001411116 0.000034896 14 6 0.001746250 0.003538083 0.001225708 15 1 0.000451143 -0.000310021 -0.000053593 16 1 -0.000436475 -0.000233543 0.000405501 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538083 RMS 0.001135582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001694006 RMS 0.000447458 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.07358 0.00773 0.01349 0.02002 0.02142 Eigenvalues --- 0.02364 0.03484 0.03823 0.04420 0.04530 Eigenvalues --- 0.05049 0.05253 0.05294 0.06482 0.07057 Eigenvalues --- 0.07779 0.07931 0.08306 0.08499 0.08895 Eigenvalues --- 0.09128 0.09684 0.10011 0.13045 0.15552 Eigenvalues --- 0.15804 0.17385 0.19653 0.30695 0.31064 Eigenvalues --- 0.32482 0.32626 0.32637 0.32959 0.33483 Eigenvalues --- 0.33484 0.34110 0.34125 0.36363 0.40303 Eigenvalues --- 0.42646 0.462551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01653 -0.00362 -0.09001 0.44970 0.13651 R6 R7 R8 R9 R10 1 0.14037 -0.00064 0.10598 -0.04690 -0.00171 R11 R12 R13 R14 R15 1 -0.09261 -0.01761 -0.00490 0.43196 0.15192 R16 R17 R18 R19 R20 1 0.13740 -0.01084 -0.01550 -0.11987 -0.01607 R21 A1 A2 A3 A4 1 -0.00944 0.00633 0.03241 0.03410 -0.00090 A5 A6 A7 A8 A9 1 0.02148 -0.02168 -0.01999 0.02085 -0.00284 A10 A11 A12 A13 A14 1 0.03583 0.03486 0.00660 -0.00943 0.04808 A15 A16 A17 A18 A19 1 0.04009 0.04012 0.04989 -0.00458 -0.13373 A20 A21 A22 A23 A24 1 -0.00809 -0.05829 -0.04967 -0.12765 -0.01811 A25 A26 A27 A28 A29 1 -0.07432 -0.13577 -0.00481 -0.01445 -0.12216 A30 D1 D2 D3 D4 1 -0.06810 0.23989 0.23062 0.01409 0.00482 D5 D6 D7 D8 D9 1 0.00733 -0.00461 0.00027 -0.01167 -0.21912 D10 D11 D12 D13 D14 1 -0.00198 -0.23307 -0.01593 -0.21624 -0.00287 D15 D16 D17 D18 D19 1 0.01000 0.22336 0.05093 0.04166 -0.01564 D20 D21 D22 D23 D24 1 -0.00981 0.00251 -0.03955 -0.03372 -0.02141 D25 D26 D27 D28 D29 1 -0.02641 -0.02058 -0.00827 -0.04461 -0.05856 D30 D31 D32 D33 D34 1 0.01279 0.02441 0.03403 0.00256 0.01419 D35 D36 D37 D38 D39 1 0.02380 0.02635 0.03798 0.04759 -0.00086 D40 D41 D42 D43 1 -0.14332 0.07004 -0.07377 0.15246 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00930 -0.01653 0.00195 -0.07358 2 R2 0.00716 -0.00362 -0.00023 0.00773 3 R3 0.05378 -0.09001 0.00199 0.01349 4 R4 -0.20738 0.44970 0.00048 0.02002 5 R5 0.16736 0.13651 0.00001 0.02142 6 R6 0.20123 0.14037 -0.00014 0.02364 7 R7 -0.00274 -0.00064 0.00002 0.03484 8 R8 -0.04137 0.10598 0.00002 0.03823 9 R9 0.32233 -0.04690 -0.00032 0.04420 10 R10 -0.00283 -0.00171 -0.00033 0.04530 11 R11 0.05299 -0.09261 -0.00014 0.05049 12 R12 0.01053 -0.01761 0.00022 0.05253 13 R13 0.00723 -0.00490 0.00000 0.05294 14 R14 -0.19691 0.43196 0.00009 0.06482 15 R15 0.10076 0.15192 0.00006 0.07057 16 R16 0.17625 0.13740 0.00011 0.07779 17 R17 0.02145 -0.01084 0.00035 0.07931 18 R18 0.02339 -0.01550 -0.00012 0.08306 19 R19 0.05139 -0.11987 0.00004 0.08499 20 R20 0.02318 -0.01607 0.00034 0.08895 21 R21 0.02170 -0.00944 -0.00021 0.09128 22 A1 0.00246 0.00633 0.00030 0.09684 23 A2 -0.04476 0.03241 0.00167 0.10011 24 A3 -0.02922 0.03410 0.00024 0.13045 25 A4 -0.01236 -0.00090 0.00000 0.15552 26 A5 -0.01496 0.02148 0.00017 0.15804 27 A6 0.02437 -0.02168 0.00011 0.17385 28 A7 0.02533 -0.01999 -0.00011 0.19653 29 A8 -0.01784 0.02085 0.00002 0.30695 30 A9 -0.01072 -0.00284 -0.00025 0.31064 31 A10 -0.04405 0.03583 -0.00063 0.32482 32 A11 -0.02831 0.03486 0.00006 0.32626 33 A12 -0.00783 0.00660 0.00015 0.32637 34 A13 -0.03394 -0.00943 0.00001 0.32959 35 A14 -0.02225 0.04808 -0.00010 0.33483 36 A15 -0.01842 0.04009 0.00004 0.33484 37 A16 -0.03457 0.04012 -0.00006 0.34110 38 A17 -0.01979 0.04989 -0.00003 0.34125 39 A18 -0.03319 -0.00458 -0.00131 0.36363 40 A19 0.20310 -0.13373 -0.00088 0.40303 41 A20 -0.05753 -0.00809 -0.00181 0.42646 42 A21 0.05200 -0.05829 0.00093 0.46255 43 A22 0.04485 -0.04967 0.000001000.00000 44 A23 0.18636 -0.12765 0.000001000.00000 45 A24 -0.02767 -0.01811 0.000001000.00000 46 A25 0.03670 -0.07432 0.000001000.00000 47 A26 0.18154 -0.13577 0.000001000.00000 48 A27 -0.02125 -0.00481 0.000001000.00000 49 A28 0.02871 -0.01445 0.000001000.00000 50 A29 0.14436 -0.12216 0.000001000.00000 51 A30 0.02870 -0.06810 0.000001000.00000 52 D1 -0.26779 0.23989 0.000001000.00000 53 D2 -0.28373 0.23062 0.000001000.00000 54 D3 -0.04796 0.01409 0.000001000.00000 55 D4 -0.06390 0.00482 0.000001000.00000 56 D5 0.01942 0.00733 0.000001000.00000 57 D6 -0.00043 -0.00461 0.000001000.00000 58 D7 -0.00004 0.00027 0.000001000.00000 59 D8 -0.01989 -0.01167 0.000001000.00000 60 D9 0.28755 -0.21912 0.000001000.00000 61 D10 0.06206 -0.00198 0.000001000.00000 62 D11 0.27139 -0.23307 0.000001000.00000 63 D12 0.04590 -0.01593 0.000001000.00000 64 D13 0.22649 -0.21624 0.000001000.00000 65 D14 -0.00180 -0.00287 0.000001000.00000 66 D15 0.00257 0.01000 0.000001000.00000 67 D16 -0.22572 0.22336 0.000001000.00000 68 D17 -0.00264 0.05093 0.000001000.00000 69 D18 -0.01858 0.04166 0.000001000.00000 70 D19 -0.01179 -0.01564 0.000001000.00000 71 D20 0.02450 -0.00981 0.000001000.00000 72 D21 -0.02519 0.00251 0.000001000.00000 73 D22 0.03265 -0.03955 0.000001000.00000 74 D23 0.06893 -0.03372 0.000001000.00000 75 D24 0.01925 -0.02141 0.000001000.00000 76 D25 0.00170 -0.02641 0.000001000.00000 77 D26 0.03798 -0.02058 0.000001000.00000 78 D27 -0.01170 -0.00827 0.000001000.00000 79 D28 0.04813 -0.04461 0.000001000.00000 80 D29 0.03197 -0.05856 0.000001000.00000 81 D30 -0.03129 0.01279 0.000001000.00000 82 D31 -0.06171 0.02441 0.000001000.00000 83 D32 -0.03321 0.03403 0.000001000.00000 84 D33 -0.02259 0.00256 0.000001000.00000 85 D34 -0.05301 0.01419 0.000001000.00000 86 D35 -0.02451 0.02380 0.000001000.00000 87 D36 -0.05469 0.02635 0.000001000.00000 88 D37 -0.08511 0.03798 0.000001000.00000 89 D38 -0.05661 0.04759 0.000001000.00000 90 D39 0.02389 -0.00086 0.000001000.00000 91 D40 0.20616 -0.14332 0.000001000.00000 92 D41 -0.02213 0.07004 0.000001000.00000 93 D42 0.04422 -0.07377 0.000001000.00000 94 D43 -0.17970 0.15246 0.000001000.00000 RFO step: Lambda0=5.178330349D-05 Lambda=-3.61809173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01123893 RMS(Int)= 0.00011763 Iteration 2 RMS(Cart)= 0.00009892 RMS(Int)= 0.00004797 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07929 -0.00012 0.00000 0.00047 0.00047 2.07976 R2 2.07568 -0.00006 0.00000 -0.00007 -0.00007 2.07560 R3 2.60870 -0.00169 0.00000 -0.00061 -0.00062 2.60807 R4 4.03947 0.00092 0.00000 -0.00686 -0.00673 4.03274 R5 4.46303 0.00112 0.00000 0.06042 0.06023 4.52326 R6 4.47583 0.00050 0.00000 0.03685 0.03685 4.51269 R7 2.08226 -0.00011 0.00000 -0.00036 -0.00036 2.08190 R8 2.64506 0.00085 0.00000 -0.00331 -0.00330 2.64175 R9 5.09119 0.00106 0.00000 0.06807 0.06812 5.15931 R10 2.08146 -0.00003 0.00000 0.00010 0.00010 2.08156 R11 2.61160 -0.00122 0.00000 0.00115 0.00115 2.61275 R12 2.08090 -0.00022 0.00000 0.00017 0.00017 2.08107 R13 2.07633 0.00002 0.00000 0.00030 0.00030 2.07663 R14 3.97928 0.00165 0.00000 0.00895 0.00898 3.98825 R15 4.51486 0.00076 0.00000 0.03179 0.03176 4.54662 R16 4.46372 0.00057 0.00000 0.03300 0.03300 4.49672 R17 2.07648 0.00003 0.00000 0.00095 0.00095 2.07743 R18 2.07699 -0.00017 0.00000 0.00059 0.00067 2.07766 R19 2.61182 -0.00148 0.00000 0.00080 0.00079 2.61261 R20 2.07965 -0.00044 0.00000 -0.00027 -0.00025 2.07940 R21 2.07866 -0.00006 0.00000 0.00036 0.00036 2.07901 A1 2.00151 0.00004 0.00000 0.00064 0.00068 2.00219 A2 2.11978 0.00004 0.00000 -0.00345 -0.00359 2.11619 A3 2.10197 -0.00008 0.00000 -0.00253 -0.00255 2.09942 A4 2.09016 -0.00013 0.00000 -0.00018 -0.00018 2.08998 A5 2.11355 0.00015 0.00000 -0.00146 -0.00146 2.11208 A6 2.06474 0.00001 0.00000 0.00112 0.00112 2.06587 A7 2.06671 -0.00002 0.00000 -0.00030 -0.00029 2.06642 A8 2.10876 0.00010 0.00000 0.00117 0.00116 2.10992 A9 2.09111 -0.00004 0.00000 -0.00045 -0.00044 2.09067 A10 2.11245 0.00003 0.00000 0.00010 0.00007 2.11252 A11 2.10033 0.00007 0.00000 -0.00275 -0.00276 2.09757 A12 1.99879 0.00004 0.00000 0.00101 0.00103 1.99982 A13 2.02051 -0.00010 0.00000 -0.00379 -0.00373 2.01679 A14 2.10443 0.00009 0.00000 -0.00339 -0.00346 2.10096 A15 2.09278 0.00002 0.00000 0.00020 -0.00001 2.09277 A16 2.08618 0.00014 0.00000 0.00155 0.00147 2.08765 A17 2.10110 0.00011 0.00000 -0.00279 -0.00279 2.09831 A18 2.01107 -0.00008 0.00000 0.00003 0.00009 2.01115 A19 1.53461 -0.00014 0.00000 0.02278 0.02283 1.55744 A20 1.78564 -0.00013 0.00000 -0.01084 -0.01084 1.77480 A21 1.71238 0.00027 0.00000 0.00306 0.00304 1.71542 A22 1.72609 0.00002 0.00000 -0.00146 -0.00147 1.72462 A23 1.55631 -0.00043 0.00000 0.01348 0.01350 1.56980 A24 1.78022 0.00004 0.00000 -0.00717 -0.00720 1.77302 A25 1.58514 -0.00024 0.00000 -0.01295 -0.01301 1.57213 A26 1.52832 0.00020 0.00000 0.03527 0.03533 1.56365 A27 1.92284 0.00000 0.00000 -0.00345 -0.00351 1.91933 A28 1.91025 0.00014 0.00000 0.00230 0.00230 1.91255 A29 1.58435 -0.00028 0.00000 0.01308 0.01307 1.59743 A30 1.59014 -0.00031 0.00000 -0.01246 -0.01248 1.57766 D1 2.76761 -0.00036 0.00000 -0.02327 -0.02325 2.74436 D2 -0.56067 -0.00017 0.00000 -0.02644 -0.02640 -0.58707 D3 0.01040 -0.00036 0.00000 -0.00699 -0.00699 0.00341 D4 2.96531 -0.00017 0.00000 -0.01015 -0.01014 2.95517 D5 -2.96225 -0.00016 0.00000 0.00283 0.00281 -2.95944 D6 -0.01580 0.00009 0.00000 0.00523 0.00523 -0.01057 D7 -0.00470 0.00001 0.00000 -0.00042 -0.00042 -0.00512 D8 2.94175 0.00026 0.00000 0.00198 0.00200 2.94375 D9 0.58391 -0.00013 0.00000 0.01624 0.01623 0.60014 D10 -2.97692 0.00027 0.00000 0.01190 0.01188 -2.96504 D11 -2.75553 0.00012 0.00000 0.01869 0.01870 -2.73683 D12 -0.03317 0.00053 0.00000 0.01435 0.01435 -0.01883 D13 -2.71222 -0.00035 0.00000 0.00730 0.00732 -2.70490 D14 -0.02184 0.00007 0.00000 0.00426 0.00426 -0.01757 D15 0.03260 -0.00034 0.00000 -0.01379 -0.01381 0.01878 D16 2.72299 0.00007 0.00000 -0.01683 -0.01687 2.70611 D17 -1.90041 -0.00035 0.00000 0.00501 0.00502 -1.89539 D18 1.05450 -0.00016 0.00000 0.00185 0.00188 1.05637 D19 -0.92547 0.00016 0.00000 0.00154 0.00156 -0.92391 D20 -2.94579 0.00025 0.00000 0.00498 0.00509 -2.94070 D21 1.22437 0.00015 0.00000 -0.00886 -0.00881 1.21556 D22 1.07847 0.00016 0.00000 0.00663 0.00657 1.08504 D23 -0.94186 0.00025 0.00000 0.01007 0.01010 -0.93175 D24 -3.05488 0.00016 0.00000 -0.00377 -0.00380 -3.05868 D25 -3.04579 0.00013 0.00000 0.00159 0.00151 -3.04428 D26 1.21707 0.00022 0.00000 0.00502 0.00504 1.22211 D27 -0.89595 0.00012 0.00000 -0.00882 -0.00887 -0.90482 D28 -1.06404 0.00036 0.00000 0.00115 0.00112 -1.06292 D29 1.87970 0.00061 0.00000 0.00360 0.00359 1.88330 D30 0.94150 -0.00039 0.00000 -0.00868 -0.00869 0.93281 D31 -1.18499 -0.00046 0.00000 -0.01645 -0.01649 -1.20148 D32 3.08670 -0.00037 0.00000 -0.01654 -0.01653 3.07017 D33 -1.17570 -0.00035 0.00000 -0.01102 -0.01103 -1.18674 D34 2.98099 -0.00042 0.00000 -0.01879 -0.01883 2.96216 D35 0.96950 -0.00033 0.00000 -0.01888 -0.01888 0.95063 D36 3.10183 -0.00030 0.00000 -0.01453 -0.01452 3.08732 D37 0.97534 -0.00037 0.00000 -0.02230 -0.02231 0.95303 D38 -1.03615 -0.00028 0.00000 -0.02239 -0.02236 -1.05851 D39 -0.02590 0.00009 0.00000 0.00935 0.00937 -0.01652 D40 1.76318 -0.00009 0.00000 0.02795 0.02800 1.79118 D41 -1.82962 0.00033 0.00000 0.02491 0.02494 -1.80468 D42 1.78189 -0.00017 0.00000 -0.01130 -0.01130 1.77059 D43 -1.75648 -0.00016 0.00000 -0.03239 -0.03243 -1.78891 Item Value Threshold Converged? Maximum Force 0.001694 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.048331 0.001800 NO RMS Displacement 0.011239 0.001200 NO Predicted change in Energy=-1.589064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194542 0.830821 1.219046 2 1 0 0.620796 -0.088157 1.649191 3 1 0 0.000846 1.631198 1.945872 4 6 0 -0.468617 0.814158 0.008794 5 1 0 -1.192677 1.609790 -0.228771 6 6 0 -0.081575 -0.058255 -1.012664 7 1 0 -0.519146 0.080554 -2.013964 8 6 0 0.985473 -0.920937 -0.842978 9 1 0 1.201326 -1.370893 0.138711 10 1 0 1.385319 -1.480404 -1.700130 11 6 0 2.133109 1.359409 0.500255 12 1 0 2.544851 1.230206 1.511342 13 1 0 1.762228 2.367190 0.264429 14 6 0 2.506877 0.505923 -0.521147 15 1 0 2.447180 0.848395 -1.565161 16 1 0 3.232518 -0.299191 -0.332469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100562 0.000000 3 H 1.098362 1.851631 0.000000 4 C 1.380133 2.166079 2.154118 0.000000 5 H 2.151126 3.114233 2.480732 1.101694 0.000000 6 C 2.418103 2.753124 3.407929 1.397956 2.152071 7 H 3.394790 3.840135 4.284296 2.152272 2.445224 8 C 2.818895 2.652813 3.906478 2.418770 3.395021 9 H 2.651091 2.064940 3.703989 2.753187 3.840673 10 H 3.909130 3.706858 4.989205 3.409181 4.284887 11 C 2.134035 2.388010 2.590410 2.703297 3.413945 12 H 2.401853 2.336466 2.611814 3.392895 4.140193 13 H 2.393609 3.041243 2.543895 2.730188 3.090043 14 C 2.912168 2.936086 3.692238 3.037995 3.871783 15 H 3.581409 3.813773 4.350251 3.313665 3.951483 16 H 3.593525 3.285210 4.400107 3.880001 4.820510 6 7 8 9 10 6 C 0.000000 7 H 1.101516 0.000000 8 C 1.382608 2.153618 0.000000 9 H 2.166684 3.114600 1.101257 0.000000 10 H 2.155666 2.482351 1.098904 1.851265 0.000000 11 C 3.033731 3.871851 2.884670 2.907488 3.669527 12 H 3.863787 4.810152 3.549915 3.233402 4.359527 13 H 3.303537 3.952777 3.555485 3.782021 4.336535 14 C 2.694433 3.400920 2.110492 2.379562 2.567760 15 H 2.742602 3.096788 2.405966 3.062772 2.563020 16 H 3.391744 4.128755 2.386713 2.344418 2.584165 11 12 13 14 15 11 C 0.000000 12 H 1.099328 0.000000 13 H 1.099449 1.860114 0.000000 14 C 1.382535 2.158017 2.153124 0.000000 15 H 2.150749 3.101643 2.474529 1.100371 0.000000 16 H 2.157101 2.492304 3.102842 1.100165 1.858289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.515095 -1.377715 0.517634 2 1 0 0.202235 -1.031460 1.514360 3 1 0 0.491255 -2.467356 0.381573 4 6 0 1.302093 -0.591321 -0.299059 5 1 0 1.905843 -1.060128 -1.092429 6 6 0 1.181173 0.801376 -0.291765 7 1 0 1.698105 1.376202 -1.076426 8 6 0 0.260022 1.429604 0.525802 9 1 0 0.014179 1.024892 1.520053 10 1 0 0.056344 2.502797 0.405962 11 6 0 -1.392315 -0.804497 -0.248731 12 1 0 -1.886621 -1.397720 0.533745 13 1 0 -1.170042 -1.341711 -1.181889 14 6 0 -1.503377 0.573549 -0.256356 15 1 0 -1.385773 1.123313 -1.202265 16 1 0 -2.101672 1.085195 0.512166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3721347 3.8715391 2.4717187 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1281519666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.825364 Diff= 0.449D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.437890 Diff=-0.539D+01 RMSDP= 0.589D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.075635 Diff=-0.362D+00 RMSDP= 0.250D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.028715 Diff=-0.469D-01 RMSDP= 0.265D-03. It= 5 PL= 0.577D-03 DiagD=F ESCF= 3.040869 Diff= 0.122D-01 RMSDP= 0.129D-03. It= 6 PL= 0.256D-03 DiagD=F ESCF= 3.040760 Diff=-0.109D-03 RMSDP= 0.126D-03. It= 7 PL= 0.557D-04 DiagD=F ESCF= 3.040690 Diff=-0.698D-04 RMSDP= 0.245D-04. It= 8 PL= 0.295D-04 DiagD=F ESCF= 3.040715 Diff= 0.249D-04 RMSDP= 0.181D-04. 3-point extrapolation. It= 9 PL= 0.166D-04 DiagD=F ESCF= 3.040714 Diff=-0.164D-05 RMSDP= 0.310D-04. It= 10 PL= 0.528D-04 DiagD=F ESCF= 3.040711 Diff=-0.235D-05 RMSDP= 0.245D-04. It= 11 PL= 0.220D-04 DiagD=F ESCF= 3.040715 Diff= 0.407D-05 RMSDP= 0.182D-04. It= 12 PL= 0.130D-04 DiagD=F ESCF= 3.040714 Diff=-0.165D-05 RMSDP= 0.335D-04. It= 13 PL= 0.202D-05 DiagD=F ESCF= 3.040710 Diff=-0.368D-05 RMSDP= 0.547D-05. 4-point extrapolation. It= 14 PL= 0.158D-05 DiagD=F ESCF= 3.040712 Diff= 0.172D-05 RMSDP= 0.415D-05. It= 15 PL= 0.350D-05 DiagD=F ESCF= 3.040711 Diff=-0.318D-06 RMSDP= 0.173D-04. It= 16 PL= 0.101D-05 DiagD=F ESCF= 3.040710 Diff=-0.907D-06 RMSDP= 0.297D-05. It= 17 PL= 0.848D-06 DiagD=F ESCF= 3.040711 Diff= 0.108D-05 RMSDP= 0.223D-05. 3-point extrapolation. It= 18 PL= 0.644D-06 DiagD=F ESCF= 3.040711 Diff=-0.245D-07 RMSDP= 0.618D-05. It= 19 PL= 0.274D-05 DiagD=F ESCF= 3.040711 Diff=-0.924D-08 RMSDP= 0.254D-05. It= 20 PL= 0.725D-06 DiagD=F ESCF= 3.040711 Diff= 0.188D-07 RMSDP= 0.191D-05. It= 21 PL= 0.566D-06 DiagD=F ESCF= 3.040711 Diff=-0.181D-07 RMSDP= 0.583D-05. It= 22 PL= 0.145D-06 DiagD=F ESCF= 3.040711 Diff=-0.961D-07 RMSDP= 0.296D-07. Energy= 0.111746274826 NIter= 23. Dipole moment= -0.214126 -0.015169 0.051318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000782484 -0.000146098 0.000693240 2 1 0.000420689 0.000374613 0.000159614 3 1 -0.000019290 0.000270846 -0.000058799 4 6 -0.000355183 0.000698972 0.000270957 5 1 -0.000510779 -0.000258770 0.000220168 6 6 0.001474404 -0.000748773 -0.000830236 7 1 -0.000323643 -0.000505805 0.000027374 8 6 -0.002077945 -0.000777461 -0.000793123 9 1 0.000558306 0.000207359 -0.000324372 10 1 -0.000027519 0.000335793 -0.000210289 11 6 0.000205363 -0.000553589 -0.000676845 12 1 -0.000009009 -0.000146295 0.000045329 13 1 0.000719889 0.000411132 0.000221485 14 6 0.001022620 0.001502069 0.000950184 15 1 -0.000099671 -0.000589178 0.000060836 16 1 -0.000195746 -0.000074815 0.000244476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077945 RMS 0.000625644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001578276 RMS 0.000309948 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.07213 0.00748 0.01114 0.02015 0.02142 Eigenvalues --- 0.02364 0.03498 0.03877 0.04436 0.04581 Eigenvalues --- 0.05104 0.05298 0.05325 0.06477 0.07067 Eigenvalues --- 0.07782 0.07910 0.08264 0.08454 0.08905 Eigenvalues --- 0.09063 0.09625 0.09948 0.13031 0.15551 Eigenvalues --- 0.15802 0.17377 0.19662 0.30575 0.30968 Eigenvalues --- 0.32409 0.32626 0.32632 0.32840 0.33483 Eigenvalues --- 0.33484 0.34110 0.34125 0.36362 0.40305 Eigenvalues --- 0.42653 0.462381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01656 -0.00372 -0.09036 0.45019 0.16962 R6 R7 R8 R9 R10 1 0.16444 -0.00079 0.10423 -0.01551 -0.00169 R11 R12 R13 R14 R15 1 -0.09198 -0.01747 -0.00479 0.43770 0.17106 R16 R17 R18 R19 R20 1 0.15840 -0.01060 -0.01586 -0.11930 -0.01591 R21 A1 A2 A3 A4 1 -0.00931 0.00766 0.03286 0.03375 -0.00086 A5 A6 A7 A8 A9 1 0.02088 -0.02177 -0.02061 0.02133 -0.00285 A10 A11 A12 A13 A14 1 0.03690 0.03366 0.00736 -0.00974 0.04703 A15 A16 A17 A18 A19 1 0.04333 0.04153 0.04890 -0.00439 -0.12251 A20 A21 A22 A23 A24 1 -0.01447 -0.05831 -0.05150 -0.12002 -0.02272 A25 A26 A27 A28 A29 1 -0.08169 -0.12044 -0.00681 -0.01339 -0.11548 A30 D1 D2 D3 D4 1 -0.07561 0.23171 0.21848 0.01220 -0.00102 D5 D6 D7 D8 D9 1 0.01057 -0.00238 -0.00034 -0.01329 -0.21201 D10 D11 D12 D13 D14 1 0.00413 -0.22703 -0.01089 -0.21429 -0.00117 D15 D16 D17 D18 D19 1 0.00417 0.21728 0.05668 0.04346 -0.01834 D20 D21 D22 D23 D24 1 -0.00942 -0.00400 -0.03890 -0.02999 -0.02456 D25 D26 D27 D28 D29 1 -0.02743 -0.01851 -0.01309 -0.04559 -0.06061 D30 D31 D32 D33 D34 1 0.00964 0.01826 0.02745 -0.00130 0.00732 D35 D36 D37 D38 D39 1 0.01651 0.02044 0.02906 0.03825 0.00301 D40 D41 D42 D43 1 -0.13006 0.08306 -0.08122 0.13724 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00981 -0.01656 0.00101 -0.07213 2 R2 0.00754 -0.00372 -0.00020 0.00748 3 R3 0.05412 -0.09036 0.00050 0.01114 4 R4 -0.21574 0.45019 0.00001 0.02015 5 R5 0.15462 0.16962 0.00002 0.02142 6 R6 0.18609 0.16444 0.00000 0.02364 7 R7 -0.00274 -0.00079 -0.00015 0.03498 8 R8 -0.04116 0.10423 0.00015 0.03877 9 R9 0.31902 -0.01551 -0.00047 0.04436 10 R10 -0.00277 -0.00169 -0.00037 0.04581 11 R11 0.05365 -0.09198 -0.00010 0.05104 12 R12 0.01095 -0.01747 -0.00004 0.05298 13 R13 0.00763 -0.00479 0.00011 0.05325 14 R14 -0.20412 0.43770 0.00013 0.06477 15 R15 0.08928 0.17106 0.00022 0.07067 16 R16 0.16234 0.15840 -0.00001 0.07782 17 R17 0.02111 -0.01060 0.00048 0.07910 18 R18 0.02365 -0.01586 -0.00012 0.08264 19 R19 0.05291 -0.11930 0.00000 0.08454 20 R20 0.02296 -0.01591 -0.00048 0.08905 21 R21 0.02126 -0.00931 0.00010 0.09063 22 A1 0.00173 0.00766 0.00025 0.09625 23 A2 -0.04759 0.03286 0.00147 0.09948 24 A3 -0.03012 0.03375 0.00014 0.13031 25 A4 -0.01277 -0.00086 -0.00017 0.15551 26 A5 -0.01369 0.02088 -0.00020 0.15802 27 A6 0.02421 -0.02177 0.00023 0.17377 28 A7 0.02499 -0.02061 -0.00033 0.19662 29 A8 -0.01608 0.02133 0.00014 0.30575 30 A9 -0.01118 -0.00285 0.00001 0.30968 31 A10 -0.04478 0.03690 -0.00049 0.32409 32 A11 -0.02893 0.03366 -0.00010 0.32626 33 A12 -0.00792 0.00736 0.00022 0.32632 34 A13 -0.03417 -0.00974 0.00004 0.32840 35 A14 -0.02396 0.04703 0.00010 0.33483 36 A15 -0.02190 0.04333 -0.00004 0.33484 37 A16 -0.03608 0.04153 -0.00006 0.34110 38 A17 -0.02086 0.04890 0.00002 0.34125 39 A18 -0.03156 -0.00439 -0.00078 0.36362 40 A19 0.20079 -0.12251 0.00092 0.40305 41 A20 -0.05366 -0.01447 -0.00015 0.42653 42 A21 0.05372 -0.05831 0.00157 0.46238 43 A22 0.04646 -0.05150 0.000001000.00000 44 A23 0.18325 -0.12002 0.000001000.00000 45 A24 -0.02532 -0.02272 0.000001000.00000 46 A25 0.03811 -0.08169 0.000001000.00000 47 A26 0.18115 -0.12044 0.000001000.00000 48 A27 -0.01881 -0.00681 0.000001000.00000 49 A28 0.02897 -0.01339 0.000001000.00000 50 A29 0.14247 -0.11548 0.000001000.00000 51 A30 0.03099 -0.07561 0.000001000.00000 52 D1 -0.27409 0.23171 0.000001000.00000 53 D2 -0.28533 0.21848 0.000001000.00000 54 D3 -0.05170 0.01220 0.000001000.00000 55 D4 -0.06295 -0.00102 0.000001000.00000 56 D5 0.01495 0.01057 0.000001000.00000 57 D6 0.00046 -0.00238 0.000001000.00000 58 D7 0.00000 -0.00034 0.000001000.00000 59 D8 -0.01449 -0.01329 0.000001000.00000 60 D9 0.28801 -0.21201 0.000001000.00000 61 D10 0.06157 0.00413 0.000001000.00000 62 D11 0.27726 -0.22703 0.000001000.00000 63 D12 0.05081 -0.01089 0.000001000.00000 64 D13 0.22756 -0.21429 0.000001000.00000 65 D14 -0.00085 -0.00117 0.000001000.00000 66 D15 0.00042 0.00417 0.000001000.00000 67 D16 -0.22798 0.21728 0.000001000.00000 68 D17 -0.01193 0.05668 0.000001000.00000 69 D18 -0.02318 0.04346 0.000001000.00000 70 D19 -0.00601 -0.01834 0.000001000.00000 71 D20 0.02879 -0.00942 0.000001000.00000 72 D21 -0.02004 -0.00400 0.000001000.00000 73 D22 0.03597 -0.03890 0.000001000.00000 74 D23 0.07076 -0.02999 0.000001000.00000 75 D24 0.02194 -0.02456 0.000001000.00000 76 D25 0.00561 -0.02743 0.000001000.00000 77 D26 0.04040 -0.01851 0.000001000.00000 78 D27 -0.00842 -0.01309 0.000001000.00000 79 D28 0.05138 -0.04559 0.000001000.00000 80 D29 0.04063 -0.06061 0.000001000.00000 81 D30 -0.03496 0.00964 0.000001000.00000 82 D31 -0.06533 0.01826 0.000001000.00000 83 D32 -0.03765 0.02745 0.000001000.00000 84 D33 -0.02700 -0.00130 0.000001000.00000 85 D34 -0.05737 0.00732 0.000001000.00000 86 D35 -0.02968 0.01651 0.000001000.00000 87 D36 -0.05789 0.02044 0.000001000.00000 88 D37 -0.08826 0.02906 0.000001000.00000 89 D38 -0.06057 0.03825 0.000001000.00000 90 D39 0.02409 0.00301 0.000001000.00000 91 D40 0.20423 -0.13006 0.000001000.00000 92 D41 -0.02418 0.08306 0.000001000.00000 93 D42 0.04742 -0.08122 0.000001000.00000 94 D43 -0.17972 0.13724 0.000001000.00000 RFO step: Lambda0=1.410438021D-05 Lambda=-7.80476007D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00570997 RMS(Int)= 0.00002242 Iteration 2 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07976 0.00003 0.00000 0.00064 0.00064 2.08040 R2 2.07560 0.00016 0.00000 0.00065 0.00065 2.07625 R3 2.60807 0.00054 0.00000 0.00451 0.00451 2.61259 R4 4.03274 0.00040 0.00000 -0.00680 -0.00678 4.02596 R5 4.52326 0.00020 0.00000 0.01795 0.01792 4.54118 R6 4.51269 -0.00027 0.00000 -0.00171 -0.00171 4.51097 R7 2.08190 0.00010 0.00000 0.00043 0.00043 2.08233 R8 2.64175 0.00158 0.00000 0.00078 0.00078 2.64253 R9 5.15931 0.00065 0.00000 0.02910 0.02911 5.18841 R10 2.08156 0.00004 0.00000 0.00027 0.00027 2.08183 R11 2.61275 -0.00082 0.00000 0.00037 0.00037 2.61313 R12 2.08107 -0.00019 0.00000 -0.00026 -0.00026 2.08081 R13 2.07663 -0.00002 0.00000 -0.00001 -0.00001 2.07662 R14 3.98825 0.00112 0.00000 0.00356 0.00356 3.99181 R15 4.54662 0.00003 0.00000 0.00440 0.00440 4.55102 R16 4.49672 -0.00016 0.00000 0.00024 0.00024 4.49696 R17 2.07743 0.00006 0.00000 0.00066 0.00066 2.07808 R18 2.07766 -0.00015 0.00000 0.00018 0.00020 2.07785 R19 2.61261 -0.00044 0.00000 0.00198 0.00197 2.61459 R20 2.07940 -0.00025 0.00000 -0.00039 -0.00039 2.07901 R21 2.07901 -0.00003 0.00000 0.00019 0.00019 2.07920 A1 2.00219 -0.00005 0.00000 -0.00047 -0.00047 2.00172 A2 2.11619 0.00009 0.00000 -0.00023 -0.00024 2.11595 A3 2.09942 0.00003 0.00000 -0.00088 -0.00087 2.09854 A4 2.08998 -0.00007 0.00000 -0.00079 -0.00078 2.08920 A5 2.11208 0.00012 0.00000 0.00107 0.00106 2.11314 A6 2.06587 -0.00002 0.00000 -0.00024 -0.00023 2.06563 A7 2.06642 0.00009 0.00000 0.00048 0.00049 2.06690 A8 2.10992 0.00007 0.00000 0.00140 0.00139 2.11131 A9 2.09067 -0.00013 0.00000 -0.00148 -0.00148 2.08919 A10 2.11252 0.00012 0.00000 0.00106 0.00106 2.11357 A11 2.09757 -0.00004 0.00000 -0.00168 -0.00168 2.09589 A12 1.99982 0.00003 0.00000 0.00070 0.00070 2.00052 A13 2.01679 -0.00003 0.00000 -0.00139 -0.00140 2.01539 A14 2.10096 0.00011 0.00000 -0.00221 -0.00221 2.09875 A15 2.09277 -0.00008 0.00000 -0.00023 -0.00027 2.09250 A16 2.08765 0.00013 0.00000 0.00138 0.00137 2.08903 A17 2.09831 0.00001 0.00000 -0.00197 -0.00197 2.09634 A18 2.01115 -0.00004 0.00000 0.00059 0.00059 2.01175 A19 1.55744 -0.00034 0.00000 0.00217 0.00217 1.55960 A20 1.77480 0.00017 0.00000 -0.00116 -0.00116 1.77364 A21 1.71542 -0.00001 0.00000 0.00305 0.00304 1.71846 A22 1.72462 0.00010 0.00000 0.00186 0.00185 1.72647 A23 1.56980 -0.00058 0.00000 -0.00152 -0.00151 1.56829 A24 1.77302 0.00020 0.00000 -0.00048 -0.00047 1.77255 A25 1.57213 -0.00018 0.00000 -0.00326 -0.00326 1.56887 A26 1.56365 -0.00005 0.00000 0.01290 0.01292 1.57657 A27 1.91933 0.00020 0.00000 -0.00003 -0.00005 1.91928 A28 1.91255 0.00027 0.00000 0.00223 0.00222 1.91477 A29 1.59743 -0.00047 0.00000 0.00078 0.00078 1.59821 A30 1.57766 -0.00006 0.00000 -0.00306 -0.00305 1.57461 D1 2.74436 -0.00007 0.00000 -0.00788 -0.00787 2.73648 D2 -0.58707 0.00010 0.00000 -0.00763 -0.00763 -0.59470 D3 0.00341 -0.00026 0.00000 -0.00315 -0.00316 0.00026 D4 2.95517 -0.00009 0.00000 -0.00291 -0.00291 2.95226 D5 -2.95944 -0.00009 0.00000 0.00118 0.00117 -2.95826 D6 -0.01057 0.00006 0.00000 0.00338 0.00338 -0.00719 D7 -0.00512 0.00007 0.00000 0.00136 0.00135 -0.00376 D8 2.94375 0.00023 0.00000 0.00356 0.00356 2.94731 D9 0.60014 -0.00014 0.00000 0.00405 0.00404 0.60418 D10 -2.96504 0.00017 0.00000 0.00442 0.00442 -2.96062 D11 -2.73683 0.00004 0.00000 0.00650 0.00650 -2.73033 D12 -0.01883 0.00035 0.00000 0.00688 0.00688 -0.01195 D13 -2.70490 -0.00016 0.00000 0.00433 0.00433 -2.70057 D14 -0.01757 0.00007 0.00000 0.00448 0.00448 -0.01309 D15 0.01878 -0.00016 0.00000 -0.00647 -0.00647 0.01232 D16 2.70611 0.00007 0.00000 -0.00632 -0.00632 2.69979 D17 -1.89539 -0.00047 0.00000 -0.00347 -0.00347 -1.89886 D18 1.05637 -0.00030 0.00000 -0.00322 -0.00322 1.05315 D19 -0.92391 0.00019 0.00000 0.00255 0.00255 -0.92135 D20 -2.94070 0.00022 0.00000 0.00394 0.00396 -2.93674 D21 1.21556 0.00028 0.00000 -0.00127 -0.00127 1.21429 D22 1.08504 0.00008 0.00000 0.00246 0.00246 1.08750 D23 -0.93175 0.00011 0.00000 0.00385 0.00386 -0.92789 D24 -3.05868 0.00017 0.00000 -0.00136 -0.00137 -3.06005 D25 -3.04428 0.00016 0.00000 0.00221 0.00221 -3.04207 D26 1.22211 0.00019 0.00000 0.00360 0.00361 1.22572 D27 -0.90482 0.00025 0.00000 -0.00161 -0.00161 -0.90643 D28 -1.06292 0.00046 0.00000 0.00447 0.00447 -1.05845 D29 1.88330 0.00064 0.00000 0.00693 0.00693 1.89022 D30 0.93281 -0.00023 0.00000 -0.00820 -0.00821 0.92460 D31 -1.20148 -0.00024 0.00000 -0.01062 -0.01062 -1.21210 D32 3.07017 -0.00019 0.00000 -0.01113 -0.01113 3.05904 D33 -1.18674 -0.00026 0.00000 -0.00918 -0.00918 -1.19591 D34 2.96216 -0.00027 0.00000 -0.01159 -0.01159 2.95057 D35 0.95063 -0.00021 0.00000 -0.01210 -0.01210 0.93852 D36 3.08732 -0.00017 0.00000 -0.00951 -0.00951 3.07781 D37 0.95303 -0.00018 0.00000 -0.01193 -0.01193 0.94110 D38 -1.05851 -0.00013 0.00000 -0.01243 -0.01243 -1.07094 D39 -0.01652 0.00021 0.00000 0.00640 0.00641 -0.01011 D40 1.79118 -0.00013 0.00000 0.00957 0.00957 1.80075 D41 -1.80468 0.00010 0.00000 0.00972 0.00972 -1.79496 D42 1.77059 0.00018 0.00000 0.00117 0.00117 1.77175 D43 -1.78891 0.00017 0.00000 -0.00963 -0.00963 -1.79855 Item Value Threshold Converged? Maximum Force 0.001578 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.019729 0.001800 NO RMS Displacement 0.005709 0.001200 NO Predicted change in Energy=-3.210522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197252 0.832754 1.219840 2 1 0 0.623231 -0.085366 1.652943 3 1 0 0.003401 1.635157 1.944909 4 6 0 -0.470965 0.811499 0.009717 5 1 0 -1.199810 1.603759 -0.225517 6 6 0 -0.084054 -0.059902 -1.013217 7 1 0 -0.525204 0.076804 -2.013389 8 6 0 0.984913 -0.921349 -0.847770 9 1 0 1.202916 -1.375765 0.131230 10 1 0 1.384502 -1.475123 -1.708725 11 6 0 2.131444 1.362281 0.500604 12 1 0 2.541056 1.232505 1.512859 13 1 0 1.772668 2.373828 0.261716 14 6 0 2.507430 0.505435 -0.518584 15 1 0 2.456165 0.845861 -1.563497 16 1 0 3.228104 -0.302570 -0.322762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100900 0.000000 3 H 1.098706 1.851926 0.000000 4 C 1.382521 2.168369 2.156016 0.000000 5 H 2.152971 3.115322 2.481824 1.101919 0.000000 6 C 2.421262 2.758497 3.410481 1.398368 2.152476 7 H 3.398113 3.845412 4.286725 2.153062 2.446053 8 C 2.823526 2.661437 3.911284 2.420253 3.396525 9 H 2.659697 2.077685 3.714016 2.756949 3.844206 10 H 3.913100 3.716419 4.993028 3.409464 4.284635 11 C 2.130446 2.387105 2.586319 2.704970 3.418014 12 H 2.395638 2.331193 2.605473 3.392485 4.141722 13 H 2.403091 3.050303 2.551290 2.745590 3.109023 14 C 2.909670 2.935094 3.689883 3.040332 3.877607 15 H 3.584665 3.817370 4.352925 3.323293 3.966202 16 H 3.585338 3.276576 4.392702 3.877474 4.821822 6 7 8 9 10 6 C 0.000000 7 H 1.101657 0.000000 8 C 1.382806 2.153005 0.000000 9 H 2.167382 3.113800 1.101118 0.000000 10 H 2.154818 2.479572 1.098900 1.851562 0.000000 11 C 3.036888 3.876905 2.889223 2.914703 3.672862 12 H 3.865563 4.813733 3.554327 3.240770 4.364342 13 H 3.316008 3.966439 3.565067 3.794877 4.341398 14 C 2.698158 3.408084 2.112376 2.379691 2.569049 15 H 2.752440 3.111658 2.408293 3.062410 2.560571 16 H 3.392050 4.133941 2.385462 2.336503 2.587401 11 12 13 14 15 11 C 0.000000 12 H 1.099675 0.000000 13 H 1.099553 1.859677 0.000000 14 C 1.383580 2.157898 2.153982 0.000000 15 H 2.152357 3.101720 2.476540 1.100164 0.000000 16 H 2.156924 2.489578 3.102098 1.100267 1.858549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.477915 -1.390999 0.517049 2 1 0 0.173464 -1.039852 1.515040 3 1 0 0.427508 -2.479767 0.378494 4 6 0 1.289480 -0.622449 -0.296618 5 1 0 1.886482 -1.106605 -1.086179 6 6 0 1.202684 0.773213 -0.291284 7 1 0 1.737088 1.334851 -1.073986 8 6 0 0.295693 1.426635 0.522694 9 1 0 0.039263 1.033491 1.518758 10 1 0 0.117930 2.503624 0.395903 11 6 0 -1.410913 -0.772789 -0.250377 12 1 0 -1.917391 -1.354621 0.533356 13 1 0 -1.214028 -1.312908 -1.187673 14 6 0 -1.490186 0.608514 -0.254124 15 1 0 -1.367084 1.158873 -1.198746 16 1 0 -2.071273 1.130166 0.520993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3662609 3.8680730 2.4663143 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0474266434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.805515 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.432539 Diff=-0.537D+01 RMSDP= 0.585D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.073441 Diff=-0.359D+00 RMSDP= 0.246D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.027713 Diff=-0.457D-01 RMSDP= 0.247D-03. It= 5 PL= 0.562D-03 DiagD=F ESCF= 3.039660 Diff= 0.119D-01 RMSDP= 0.124D-03. It= 6 PL= 0.245D-03 DiagD=F ESCF= 3.039562 Diff=-0.985D-04 RMSDP= 0.131D-03. It= 7 PL= 0.560D-04 DiagD=F ESCF= 3.039490 Diff=-0.721D-04 RMSDP= 0.322D-04. It= 8 PL= 0.307D-04 DiagD=F ESCF= 3.039512 Diff= 0.223D-04 RMSDP= 0.242D-04. 3-point extrapolation. It= 9 PL= 0.178D-04 DiagD=F ESCF= 3.039509 Diff=-0.289D-05 RMSDP= 0.436D-04. It= 10 PL= 0.570D-04 DiagD=F ESCF= 3.039506 Diff=-0.343D-05 RMSDP= 0.316D-04. It= 11 PL= 0.226D-04 DiagD=F ESCF= 3.039512 Diff= 0.608D-05 RMSDP= 0.237D-04. It= 12 PL= 0.138D-04 DiagD=F ESCF= 3.039509 Diff=-0.278D-05 RMSDP= 0.466D-04. 3-point extrapolation. It= 13 PL= 0.239D-05 DiagD=F ESCF= 3.039502 Diff=-0.696D-05 RMSDP= 0.652D-05. It= 14 PL= 0.214D-05 DiagD=F ESCF= 3.039506 Diff= 0.411D-05 RMSDP= 0.471D-05. It= 15 PL= 0.134D-05 DiagD=F ESCF= 3.039505 Diff=-0.702D-06 RMSDP= 0.958D-05. It= 16 PL= 0.552D-06 DiagD=F ESCF= 3.039505 Diff=-0.292D-06 RMSDP= 0.123D-05. 4-point extrapolation. It= 17 PL= 0.390D-06 DiagD=F ESCF= 3.039505 Diff= 0.155D-06 RMSDP= 0.933D-06. It= 18 PL= 0.365D-06 DiagD=F ESCF= 3.039505 Diff= 0.107D-07 RMSDP= 0.648D-06. It= 19 PL= 0.191D-06 DiagD=F ESCF= 3.039505 Diff=-0.180D-07 RMSDP= 0.490D-06. It= 20 PL= 0.147D-06 DiagD=F ESCF= 3.039505 Diff=-0.119D-08 RMSDP= 0.371D-06. 3-point extrapolation. It= 21 PL= 0.110D-06 DiagD=F ESCF= 3.039505 Diff=-0.684D-09 RMSDP= 0.102D-05. It= 22 PL= 0.453D-06 DiagD=F ESCF= 3.039505 Diff=-0.257D-09 RMSDP= 0.424D-06. It= 23 PL= 0.123D-06 DiagD=F ESCF= 3.039505 Diff= 0.518D-09 RMSDP= 0.320D-06. It= 24 PL= 0.988D-07 DiagD=F ESCF= 3.039505 Diff=-0.483D-09 RMSDP= 0.787D-06. It= 25 PL= 0.408D-07 DiagD=F ESCF= 3.039505 Diff=-0.186D-08 RMSDP= 0.515D-07. Energy= 0.111701944400 NIter= 26. Dipole moment= -0.215597 -0.011222 0.050874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873975 -0.000063502 -0.001443636 2 1 0.000263757 0.000475150 -0.000149136 3 1 -0.000088203 0.000075052 -0.000277290 4 6 0.000886647 0.000093642 0.000960905 5 1 -0.000280338 -0.000371128 0.000289982 6 6 0.000959339 0.000151759 0.000352379 7 1 -0.000314412 -0.000359449 0.000138941 8 6 -0.001365577 -0.000102219 -0.000540327 9 1 0.000425502 0.000278179 -0.000220401 10 1 -0.000001313 0.000215126 -0.000150661 11 6 -0.000040341 -0.000996030 -0.000583041 12 1 0.000086053 -0.000059860 -0.000069920 13 1 0.000288737 0.000098857 0.000235633 14 6 0.000331437 0.001032183 0.001226225 15 1 -0.000169013 -0.000506715 0.000088234 16 1 -0.000108302 0.000038954 0.000142113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001443636 RMS 0.000533077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001609883 RMS 0.000272809 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- -0.06897 0.00416 0.00979 0.02008 0.02142 Eigenvalues --- 0.02361 0.03495 0.03883 0.04310 0.04561 Eigenvalues --- 0.05101 0.05300 0.05321 0.06468 0.07042 Eigenvalues --- 0.07780 0.07826 0.08264 0.08454 0.08822 Eigenvalues --- 0.09064 0.09476 0.09654 0.13042 0.15565 Eigenvalues --- 0.15800 0.17378 0.19665 0.30568 0.30967 Eigenvalues --- 0.32368 0.32627 0.32633 0.32801 0.33483 Eigenvalues --- 0.33486 0.34109 0.34126 0.36300 0.40433 Eigenvalues --- 0.42671 0.462361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01540 -0.00292 -0.08257 0.44785 0.20664 R6 R7 R8 R9 R10 1 0.17816 -0.00003 0.10411 0.02508 -0.00133 R11 R12 R13 R14 R15 1 -0.08864 -0.01706 -0.00477 0.44296 0.18587 R16 R17 R18 R19 R20 1 0.17131 -0.00996 -0.01530 -0.11388 -0.01516 R21 A1 A2 A3 A4 1 -0.00883 0.00713 0.03218 0.03458 -0.00102 A5 A6 A7 A8 A9 1 0.02127 -0.02282 -0.02098 0.02323 -0.00445 A10 A11 A12 A13 A14 1 0.03903 0.03114 0.00806 -0.01116 0.04405 A15 A16 A17 A18 A19 1 0.04552 0.04340 0.04603 -0.00294 -0.11434 A20 A21 A22 A23 A24 1 -0.01911 -0.05853 -0.05231 -0.11560 -0.02670 A25 A26 A27 A28 A29 1 -0.09073 -0.10016 -0.00767 -0.01159 -0.11022 A30 D1 D2 D3 D4 1 -0.08354 0.22651 0.20816 0.01110 -0.00724 D5 D6 D7 D8 D9 1 0.01652 0.00273 0.00064 -0.01315 -0.20671 D10 D11 D12 D13 D14 1 0.01051 -0.22240 -0.00519 -0.20943 0.00511 D15 D16 D17 D18 D19 1 -0.00356 0.21098 0.06095 0.04261 -0.01841 D20 D21 D22 D23 D24 1 -0.00670 -0.01114 -0.03809 -0.02637 -0.03082 D25 D26 D27 D28 D29 1 -0.02731 -0.01559 -0.02004 -0.04535 -0.06104 D30 D31 D32 D33 D34 1 0.00083 0.00508 0.01259 -0.01287 -0.00862 D35 D36 D37 D38 D39 1 -0.00111 0.00733 0.01158 0.01909 0.01261 D40 D41 D42 D43 1 -0.11185 0.10269 -0.08497 0.12090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00992 -0.01540 0.00043 -0.06897 2 R2 0.00772 -0.00292 0.00059 0.00416 3 R3 0.05456 -0.08257 0.00029 0.00979 4 R4 -0.21896 0.44785 0.00002 0.02008 5 R5 0.14990 0.20664 0.00001 0.02142 6 R6 0.18020 0.17816 0.00000 0.02361 7 R7 -0.00269 -0.00003 -0.00019 0.03495 8 R8 -0.04097 0.10411 0.00016 0.03883 9 R9 0.31822 0.02508 -0.00050 0.04310 10 R10 -0.00273 -0.00133 -0.00022 0.04561 11 R11 0.05391 -0.08864 -0.00005 0.05101 12 R12 0.01095 -0.01706 -0.00008 0.05300 13 R13 0.00775 -0.00477 0.00009 0.05321 14 R14 -0.20673 0.44296 -0.00015 0.06468 15 R15 0.08496 0.18587 0.00017 0.07042 16 R16 0.15712 0.17131 0.00002 0.07780 17 R17 0.02104 -0.00996 0.00034 0.07826 18 R18 0.02381 -0.01530 0.00015 0.08264 19 R19 0.05359 -0.11388 -0.00007 0.08454 20 R20 0.02287 -0.01516 -0.00054 0.08822 21 R21 0.02114 -0.00883 0.00012 0.09064 22 A1 0.00132 0.00713 0.00080 0.09476 23 A2 -0.04819 0.03218 0.00021 0.09654 24 A3 -0.03032 0.03458 -0.00013 0.13042 25 A4 -0.01285 -0.00102 0.00010 0.15565 26 A5 -0.01335 0.02127 -0.00008 0.15800 27 A6 0.02421 -0.02282 -0.00003 0.17378 28 A7 0.02503 -0.02098 -0.00005 0.19665 29 A8 -0.01559 0.02323 -0.00009 0.30568 30 A9 -0.01138 -0.00445 -0.00019 0.30967 31 A10 -0.04467 0.03903 -0.00035 0.32368 32 A11 -0.02914 0.03114 0.00006 0.32627 33 A12 -0.00786 0.00806 -0.00006 0.32633 34 A13 -0.03459 -0.01116 -0.00002 0.32801 35 A14 -0.02467 0.04405 -0.00001 0.33483 36 A15 -0.02348 0.04552 -0.00014 0.33486 37 A16 -0.03644 0.04340 -0.00004 0.34109 38 A17 -0.02129 0.04603 -0.00008 0.34126 39 A18 -0.03090 -0.00294 -0.00081 0.36300 40 A19 0.19929 -0.11434 -0.00097 0.40433 41 A20 -0.05208 -0.01911 -0.00172 0.42671 42 A21 0.05441 -0.05853 -0.00014 0.46236 43 A22 0.04716 -0.05231 0.000001000.00000 44 A23 0.18156 -0.11560 0.000001000.00000 45 A24 -0.02428 -0.02670 0.000001000.00000 46 A25 0.03883 -0.09073 0.000001000.00000 47 A26 0.18109 -0.10016 0.000001000.00000 48 A27 -0.01800 -0.00767 0.000001000.00000 49 A28 0.02915 -0.01159 0.000001000.00000 50 A29 0.14147 -0.11022 0.000001000.00000 51 A30 0.03201 -0.08354 0.000001000.00000 52 D1 -0.27600 0.22651 0.000001000.00000 53 D2 -0.28569 0.20816 0.000001000.00000 54 D3 -0.05298 0.01110 0.000001000.00000 55 D4 -0.06267 -0.00724 0.000001000.00000 56 D5 0.01354 0.01652 0.000001000.00000 57 D6 0.00079 0.00273 0.000001000.00000 58 D7 0.00012 0.00064 0.000001000.00000 59 D8 -0.01264 -0.01315 0.000001000.00000 60 D9 0.28809 -0.20671 0.000001000.00000 61 D10 0.06147 0.01051 0.000001000.00000 62 D11 0.27909 -0.22240 0.000001000.00000 63 D12 0.05246 -0.00519 0.000001000.00000 64 D13 0.22813 -0.20943 0.000001000.00000 65 D14 -0.00035 0.00511 0.000001000.00000 66 D15 -0.00024 -0.00356 0.000001000.00000 67 D16 -0.22872 0.21098 0.000001000.00000 68 D17 -0.01540 0.06095 0.000001000.00000 69 D18 -0.02509 0.04261 0.000001000.00000 70 D19 -0.00408 -0.01841 0.000001000.00000 71 D20 0.03019 -0.00670 0.000001000.00000 72 D21 -0.01837 -0.01114 0.000001000.00000 73 D22 0.03712 -0.03809 0.000001000.00000 74 D23 0.07139 -0.02637 0.000001000.00000 75 D24 0.02283 -0.03082 0.000001000.00000 76 D25 0.00713 -0.02731 0.000001000.00000 77 D26 0.04140 -0.01559 0.000001000.00000 78 D27 -0.00715 -0.02004 0.000001000.00000 79 D28 0.05283 -0.04535 0.000001000.00000 80 D29 0.04383 -0.06104 0.000001000.00000 81 D30 -0.03664 0.00083 0.000001000.00000 82 D31 -0.06687 0.00508 0.000001000.00000 83 D32 -0.03941 0.01259 0.000001000.00000 84 D33 -0.02876 -0.01287 0.000001000.00000 85 D34 -0.05899 -0.00862 0.000001000.00000 86 D35 -0.03153 -0.00111 0.000001000.00000 87 D36 -0.05924 0.00733 0.000001000.00000 88 D37 -0.08947 0.01158 0.000001000.00000 89 D38 -0.06201 0.01909 0.000001000.00000 90 D39 0.02443 0.01261 0.000001000.00000 91 D40 0.20360 -0.11185 0.000001000.00000 92 D41 -0.02488 0.10269 0.000001000.00000 93 D42 0.04896 -0.08497 0.000001000.00000 94 D43 -0.17941 0.12090 0.000001000.00000 RFO step: Lambda0=2.627104312D-06 Lambda=-1.24526206D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01469669 RMS(Int)= 0.00014229 Iteration 2 RMS(Cart)= 0.00014653 RMS(Int)= 0.00003490 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08040 -0.00014 0.00000 -0.00100 -0.00102 2.07938 R2 2.07625 -0.00011 0.00000 -0.00087 -0.00087 2.07539 R3 2.61259 -0.00161 0.00000 -0.00747 -0.00745 2.60514 R4 4.02596 0.00013 0.00000 -0.01167 -0.01159 4.01437 R5 4.54118 0.00001 0.00000 0.03992 0.03979 4.58097 R6 4.51097 -0.00048 0.00000 -0.01230 -0.01226 4.49871 R7 2.08233 -0.00014 0.00000 -0.00111 -0.00111 2.08122 R8 2.64253 -0.00021 0.00000 -0.00596 -0.00596 2.63657 R9 5.18841 0.00025 0.00000 0.05731 0.05734 5.24575 R10 2.08183 -0.00004 0.00000 -0.00013 -0.00013 2.08170 R11 2.61313 -0.00080 0.00000 -0.00165 -0.00168 2.61144 R12 2.08081 -0.00009 0.00000 -0.00066 -0.00065 2.08016 R13 2.07662 0.00001 0.00000 0.00006 0.00006 2.07668 R14 3.99181 0.00051 0.00000 0.01412 0.01409 4.00591 R15 4.55102 -0.00005 0.00000 0.00555 0.00557 4.55659 R16 4.49696 -0.00030 0.00000 -0.00560 -0.00562 4.49134 R17 2.07808 -0.00003 0.00000 0.00064 0.00064 2.07873 R18 2.07785 -0.00012 0.00000 0.00005 0.00011 2.07796 R19 2.61459 -0.00108 0.00000 -0.00329 -0.00330 2.61129 R20 2.07901 -0.00021 0.00000 -0.00115 -0.00116 2.07785 R21 2.07920 -0.00007 0.00000 -0.00024 -0.00024 2.07896 A1 2.00172 0.00008 0.00000 0.00239 0.00238 2.00410 A2 2.11595 0.00003 0.00000 -0.00203 -0.00203 2.11392 A3 2.09854 -0.00016 0.00000 -0.00398 -0.00401 2.09454 A4 2.08920 -0.00009 0.00000 -0.00064 -0.00064 2.08855 A5 2.11314 0.00006 0.00000 -0.00125 -0.00124 2.11190 A6 2.06563 0.00007 0.00000 0.00257 0.00256 2.06819 A7 2.06690 0.00000 0.00000 -0.00085 -0.00085 2.06606 A8 2.11131 -0.00001 0.00000 0.00361 0.00353 2.11484 A9 2.08919 0.00004 0.00000 -0.00090 -0.00089 2.08831 A10 2.11357 -0.00002 0.00000 0.00352 0.00352 2.11709 A11 2.09589 0.00003 0.00000 -0.00379 -0.00377 2.09213 A12 2.00052 0.00004 0.00000 0.00267 0.00264 2.00316 A13 2.01539 -0.00004 0.00000 -0.00375 -0.00376 2.01163 A14 2.09875 -0.00001 0.00000 -0.00611 -0.00616 2.09258 A15 2.09250 0.00005 0.00000 0.00265 0.00252 2.09503 A16 2.08903 0.00008 0.00000 0.00561 0.00560 2.09463 A17 2.09634 0.00005 0.00000 -0.00450 -0.00448 2.09186 A18 2.01175 -0.00005 0.00000 0.00211 0.00208 2.01383 A19 1.55960 -0.00029 0.00000 -0.00081 -0.00082 1.55878 A20 1.77364 -0.00003 0.00000 -0.00098 -0.00095 1.77268 A21 1.71846 0.00044 0.00000 0.01079 0.01078 1.72924 A22 1.72647 0.00018 0.00000 0.00539 0.00531 1.73178 A23 1.56829 -0.00038 0.00000 -0.00965 -0.00962 1.55867 A24 1.77255 0.00005 0.00000 -0.00170 -0.00165 1.77089 A25 1.56887 0.00017 0.00000 -0.00680 -0.00679 1.56208 A26 1.57657 -0.00003 0.00000 0.02729 0.02733 1.60390 A27 1.91928 -0.00014 0.00000 -0.00294 -0.00307 1.91621 A28 1.91477 0.00001 0.00000 0.00235 0.00227 1.91704 A29 1.59821 -0.00022 0.00000 -0.00355 -0.00352 1.59469 A30 1.57461 0.00001 0.00000 -0.00627 -0.00626 1.56834 D1 2.73648 -0.00025 0.00000 -0.01505 -0.01502 2.72147 D2 -0.59470 -0.00005 0.00000 -0.01054 -0.01052 -0.60521 D3 0.00026 -0.00012 0.00000 -0.00514 -0.00515 -0.00489 D4 2.95226 0.00009 0.00000 -0.00063 -0.00065 2.95161 D5 -2.95826 -0.00015 0.00000 -0.00025 -0.00023 -2.95850 D6 -0.00719 0.00005 0.00000 0.01075 0.01076 0.00357 D7 -0.00376 0.00003 0.00000 0.00387 0.00388 0.00012 D8 2.94731 0.00024 0.00000 0.01487 0.01487 2.96218 D9 0.60418 -0.00011 0.00000 0.00018 0.00019 0.60437 D10 -2.96062 0.00003 0.00000 0.00740 0.00742 -2.95320 D11 -2.73033 0.00009 0.00000 0.01133 0.01133 -2.71900 D12 -0.01195 0.00024 0.00000 0.01855 0.01856 0.00661 D13 -2.70057 -0.00014 0.00000 0.00750 0.00749 -2.69308 D14 -0.01309 0.00006 0.00000 0.01605 0.01606 0.00296 D15 0.01232 -0.00015 0.00000 -0.01258 -0.01262 -0.00030 D16 2.69979 0.00005 0.00000 -0.00403 -0.00405 2.69574 D17 -1.89886 -0.00031 0.00000 -0.00972 -0.00973 -1.90858 D18 1.05315 -0.00011 0.00000 -0.00521 -0.00523 1.04792 D19 -0.92135 0.00008 0.00000 -0.00477 -0.00478 -0.92613 D20 -2.93674 0.00011 0.00000 -0.00100 -0.00097 -2.93772 D21 1.21429 0.00011 0.00000 -0.01501 -0.01502 1.19927 D22 1.08750 0.00009 0.00000 -0.00258 -0.00260 1.08489 D23 -0.92789 0.00012 0.00000 0.00119 0.00120 -0.92669 D24 -3.06005 0.00012 0.00000 -0.01282 -0.01285 -3.07289 D25 -3.04207 0.00006 0.00000 -0.00342 -0.00345 -3.04552 D26 1.22572 0.00009 0.00000 0.00035 0.00036 1.22608 D27 -0.90643 0.00009 0.00000 -0.01366 -0.01369 -0.92012 D28 -1.05845 0.00023 0.00000 0.00754 0.00757 -1.05088 D29 1.89022 0.00044 0.00000 0.01869 0.01871 1.90893 D30 0.92460 -0.00027 0.00000 -0.02527 -0.02530 0.89930 D31 -1.21210 -0.00025 0.00000 -0.03044 -0.03046 -1.24256 D32 3.05904 -0.00020 0.00000 -0.03229 -0.03232 3.02672 D33 -1.19591 -0.00019 0.00000 -0.02759 -0.02759 -1.22350 D34 2.95057 -0.00018 0.00000 -0.03277 -0.03275 2.91782 D35 0.93852 -0.00013 0.00000 -0.03461 -0.03461 0.90392 D36 3.07781 -0.00015 0.00000 -0.02800 -0.02802 3.04979 D37 0.94110 -0.00013 0.00000 -0.03318 -0.03318 0.90792 D38 -1.07094 -0.00009 0.00000 -0.03502 -0.03504 -1.10598 D39 -0.01011 -0.00002 0.00000 0.02111 0.02110 0.01099 D40 1.80075 -0.00025 0.00000 0.02108 0.02107 1.82182 D41 -1.79496 -0.00006 0.00000 0.02963 0.02964 -1.76532 D42 1.77175 0.00010 0.00000 0.00753 0.00752 1.77927 D43 -1.79855 0.00009 0.00000 -0.01255 -0.01259 -1.81114 Item Value Threshold Converged? Maximum Force 0.001610 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.061475 0.001800 NO RMS Displacement 0.014703 0.001200 NO Predicted change in Energy=-6.240290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203046 0.832833 1.213436 2 1 0 0.633447 -0.083786 1.643972 3 1 0 0.005951 1.634206 1.938074 4 6 0 -0.475348 0.806029 0.013625 5 1 0 -1.217252 1.588464 -0.210673 6 6 0 -0.089574 -0.058920 -1.010908 7 1 0 -0.542167 0.073883 -2.006407 8 6 0 0.980903 -0.918988 -0.855809 9 1 0 1.207530 -1.380242 0.117631 10 1 0 1.378548 -1.460298 -1.725589 11 6 0 2.129431 1.370381 0.497339 12 1 0 2.531956 1.243188 1.513131 13 1 0 1.793618 2.387755 0.249702 14 6 0 2.512949 0.504459 -0.508922 15 1 0 2.482240 0.832293 -1.558015 16 1 0 3.217771 -0.311448 -0.290231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100362 0.000000 3 H 1.098247 1.852497 0.000000 4 C 1.378580 2.163153 2.149658 0.000000 5 H 2.148561 3.108250 2.472940 1.101334 0.000000 6 C 2.414240 2.751684 3.401808 1.395215 2.150793 7 H 3.390979 3.838254 4.277145 2.149658 2.444250 8 C 2.820587 2.658419 3.908339 2.419145 3.396381 9 H 2.665985 2.083287 3.720847 2.760919 3.847150 10 H 3.908724 3.715360 4.988227 3.405588 4.281133 11 C 2.124315 2.380617 2.579630 2.708754 3.427701 12 H 2.383701 2.319982 2.591173 3.388731 4.140927 13 H 2.424146 3.065697 2.571807 2.775931 3.148992 14 C 2.900000 2.917793 3.680919 3.048593 3.895950 15 H 3.588268 3.809194 4.358636 3.349338 4.009161 16 H 3.557943 3.236001 4.366544 3.870428 4.825498 6 7 8 9 10 6 C 0.000000 7 H 1.101588 0.000000 8 C 1.381916 2.151606 0.000000 9 H 2.168402 3.112467 1.100773 0.000000 10 H 2.151746 2.474210 1.098934 1.852867 0.000000 11 C 3.040016 3.884210 2.896781 2.925749 3.676681 12 H 3.865058 4.817120 3.562674 3.253292 4.373613 13 H 3.334931 3.987470 3.580112 3.815592 4.345293 14 C 2.709707 3.429517 2.119834 2.376717 2.574376 15 H 2.776295 3.150124 2.411242 3.054175 2.549940 16 H 3.394360 4.151009 2.385909 2.312951 2.600549 11 12 13 14 15 11 C 0.000000 12 H 1.100017 0.000000 13 H 1.099611 1.857802 0.000000 14 C 1.381836 2.152854 2.154008 0.000000 15 H 2.153716 3.098909 2.482237 1.099551 0.000000 16 H 2.152510 2.477770 3.099264 1.100138 1.859146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.426084 -1.398713 0.516512 2 1 0 0.130287 -1.033164 1.511336 3 1 0 0.342262 -2.485317 0.380821 4 6 0 1.271844 -0.666502 -0.289119 5 1 0 1.864468 -1.177477 -1.064127 6 6 0 1.232235 0.728146 -0.292899 7 1 0 1.795788 1.265796 -1.071896 8 6 0 0.348327 1.420799 0.512477 9 1 0 0.073497 1.049349 1.511574 10 1 0 0.207607 2.501076 0.368062 11 6 0 -1.435998 -0.728157 -0.255317 12 1 0 -1.955397 -1.296771 0.530138 13 1 0 -1.280264 -1.268233 -1.200414 14 6 0 -1.476034 0.653070 -0.246465 15 1 0 -1.351873 1.212921 -1.184636 16 1 0 -2.025129 1.179954 0.548011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3842258 3.8563157 2.4606732 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0688658293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.812847 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.435105 Diff=-0.538D+01 RMSDP= 0.587D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.074209 Diff=-0.361D+00 RMSDP= 0.249D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.027590 Diff=-0.466D-01 RMSDP= 0.279D-03. It= 5 PL= 0.561D-03 DiagD=F ESCF= 3.039639 Diff= 0.120D-01 RMSDP= 0.151D-03. It= 6 PL= 0.243D-03 DiagD=F ESCF= 3.039502 Diff=-0.137D-03 RMSDP= 0.169D-03. It= 7 PL= 0.612D-04 DiagD=F ESCF= 3.039386 Diff=-0.116D-03 RMSDP= 0.453D-04. It= 8 PL= 0.341D-04 DiagD=F ESCF= 3.039419 Diff= 0.323D-04 RMSDP= 0.342D-04. 3-point extrapolation. It= 9 PL= 0.202D-04 DiagD=F ESCF= 3.039413 Diff=-0.578D-05 RMSDP= 0.656D-04. It= 10 PL= 0.660D-04 DiagD=F ESCF= 3.039407 Diff=-0.562D-05 RMSDP= 0.434D-04. It= 11 PL= 0.249D-04 DiagD=F ESCF= 3.039417 Diff= 0.102D-04 RMSDP= 0.326D-04. It= 12 PL= 0.156D-04 DiagD=F ESCF= 3.039412 Diff=-0.526D-05 RMSDP= 0.690D-04. 3-point extrapolation. It= 13 PL= 0.271D-05 DiagD=F ESCF= 3.039397 Diff=-0.149D-04 RMSDP= 0.775D-05. It= 14 PL= 0.232D-05 DiagD=F ESCF= 3.039407 Diff= 0.937D-05 RMSDP= 0.566D-05. It= 15 PL= 0.148D-05 DiagD=F ESCF= 3.039405 Diff=-0.123D-05 RMSDP= 0.121D-04. It= 16 PL= 0.684D-06 DiagD=F ESCF= 3.039405 Diff=-0.455D-06 RMSDP= 0.133D-05. 4-point extrapolation. It= 17 PL= 0.450D-06 DiagD=F ESCF= 3.039405 Diff= 0.256D-06 RMSDP= 0.101D-05. It= 18 PL= 0.421D-06 DiagD=F ESCF= 3.039405 Diff= 0.156D-07 RMSDP= 0.696D-06. It= 19 PL= 0.208D-06 DiagD=F ESCF= 3.039405 Diff=-0.242D-07 RMSDP= 0.526D-06. It= 20 PL= 0.157D-06 DiagD=F ESCF= 3.039405 Diff=-0.138D-08 RMSDP= 0.398D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.039405 Diff=-0.770D-09 RMSDP= 0.110D-05. It= 22 PL= 0.483D-06 DiagD=F ESCF= 3.039405 Diff=-0.303D-09 RMSDP= 0.454D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.039405 Diff= 0.611D-09 RMSDP= 0.342D-06. It= 24 PL= 0.979D-07 DiagD=F ESCF= 3.039405 Diff=-0.589D-09 RMSDP= 0.965D-06. It= 25 PL= 0.306D-07 DiagD=F ESCF= 3.039405 Diff=-0.268D-08 RMSDP= 0.261D-07. Energy= 0.111698266688 NIter= 26. Dipole moment= -0.214950 -0.004965 0.051964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000742190 0.000684098 0.003128919 2 1 0.000708957 0.000114910 0.000307843 3 1 0.000121109 0.000331322 0.000462760 4 6 -0.001769357 0.001892699 -0.000776666 5 1 -0.000490142 0.000217062 -0.000186323 6 6 0.000788012 -0.002213668 -0.002597348 7 1 -0.000111642 -0.000164829 -0.000274042 8 6 -0.000587763 -0.000205036 -0.001019945 9 1 0.000232526 0.000255255 -0.000121052 10 1 0.000120995 -0.000103927 0.000067978 11 6 0.000702847 0.000190993 0.000791008 12 1 0.000102605 0.000155610 0.000289091 13 1 -0.000862508 -0.000433403 0.000216053 14 6 0.000432552 -0.000234110 0.000012999 15 1 -0.000337448 -0.000373301 -0.000053646 16 1 0.000207068 -0.000113674 -0.000247629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128919 RMS 0.000868890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003938666 RMS 0.000647796 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- -0.06767 0.00300 0.01028 0.02019 0.02140 Eigenvalues --- 0.02350 0.03293 0.03805 0.04044 0.04558 Eigenvalues --- 0.05089 0.05295 0.05313 0.06460 0.06997 Eigenvalues --- 0.07721 0.07781 0.08277 0.08476 0.08674 Eigenvalues --- 0.09076 0.09291 0.09637 0.13049 0.15603 Eigenvalues --- 0.15813 0.17345 0.19684 0.30584 0.31003 Eigenvalues --- 0.32314 0.32627 0.32635 0.32738 0.33484 Eigenvalues --- 0.33489 0.34109 0.34127 0.36261 0.40478 Eigenvalues --- 0.42589 0.463131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01536 -0.00290 -0.08170 0.44386 0.21539 R6 R7 R8 R9 R10 1 0.16591 0.00001 0.10310 0.03779 -0.00123 R11 R12 R13 R14 R15 1 -0.08797 -0.01703 -0.00479 0.44629 0.18221 R16 R17 R18 R19 R20 1 0.16204 -0.00975 -0.01556 -0.11270 -0.01514 R21 A1 A2 A3 A4 1 -0.00877 0.00805 0.03296 0.03481 -0.00138 A5 A6 A7 A8 A9 1 0.02186 -0.02288 -0.02149 0.02506 -0.00511 A10 A11 A12 A13 A14 1 0.04068 0.02954 0.00838 -0.01033 0.04169 A15 A16 A17 A18 A19 1 0.04899 0.04530 0.04353 -0.00208 -0.11898 A20 A21 A22 A23 A24 1 -0.01727 -0.05607 -0.05060 -0.12171 -0.02624 A25 A26 A27 A28 A29 1 -0.09234 -0.09491 -0.00763 -0.01076 -0.11377 A30 D1 D2 D3 D4 1 -0.08484 0.22583 0.20827 0.01138 -0.00618 D5 D6 D7 D8 D9 1 0.01751 0.00707 0.00230 -0.00814 -0.21072 D10 D11 D12 D13 D14 1 0.01136 -0.22290 -0.00082 -0.20740 0.01258 D15 D16 D17 D18 D19 1 -0.00702 0.21296 0.05684 0.03928 -0.02313 D20 D21 D22 D23 D24 1 -0.00922 -0.01815 -0.04256 -0.02866 -0.03759 D25 D26 D27 D28 D29 1 -0.03053 -0.01662 -0.02555 -0.04306 -0.05524 D30 D31 D32 D33 D34 1 -0.00952 -0.00576 -0.00056 -0.02424 -0.02049 D35 D36 D37 D38 D39 1 -0.01528 -0.00409 -0.00033 0.00487 0.02085 D40 D41 D42 D43 1 -0.10704 0.11295 -0.07952 0.12086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00978 -0.01536 0.00049 -0.06767 2 R2 0.00787 -0.00290 0.00010 0.00300 3 R3 0.05407 -0.08170 -0.00018 0.01028 4 R4 -0.22425 0.44386 -0.00019 0.02019 5 R5 0.14178 0.21539 0.00003 0.02140 6 R6 0.17016 0.16591 0.00001 0.02350 7 R7 -0.00275 0.00001 -0.00016 0.03293 8 R8 -0.04119 0.10310 0.00019 0.03805 9 R9 0.31669 0.03779 0.00006 0.04044 10 R10 -0.00272 -0.00123 0.00011 0.04558 11 R11 0.05433 -0.08797 -0.00009 0.05089 12 R12 0.01086 -0.01703 0.00011 0.05295 13 R13 0.00796 -0.00479 0.00008 0.05313 14 R14 -0.21106 0.44629 -0.00014 0.06460 15 R15 0.07743 0.18221 0.00054 0.06997 16 R16 0.14817 0.16204 0.00068 0.07721 17 R17 0.02089 -0.00975 -0.00004 0.07781 18 R18 0.02427 -0.01556 -0.00011 0.08277 19 R19 0.05423 -0.11270 0.00033 0.08476 20 R20 0.02272 -0.01514 -0.00070 0.08674 21 R21 0.02090 -0.00877 -0.00016 0.09076 22 A1 0.00073 0.00805 0.00056 0.09291 23 A2 -0.04983 0.03296 -0.00038 0.09637 24 A3 -0.03084 0.03481 0.00022 0.13049 25 A4 -0.01287 -0.00138 -0.00043 0.15603 26 A5 -0.01318 0.02186 0.00003 0.15813 27 A6 0.02456 -0.02288 0.00057 0.17345 28 A7 0.02499 -0.02149 -0.00054 0.19684 29 A8 -0.01474 0.02506 0.00046 0.30584 30 A9 -0.01154 -0.00511 0.00031 0.31003 31 A10 -0.04389 0.04068 0.00002 0.32314 32 A11 -0.02932 0.02954 -0.00007 0.32627 33 A12 -0.00717 0.00838 0.00051 0.32635 34 A13 -0.03565 -0.01033 0.00015 0.32738 35 A14 -0.02581 0.04169 0.00005 0.33484 36 A15 -0.02624 0.04899 0.00055 0.33489 37 A16 -0.03620 0.04530 -0.00005 0.34109 38 A17 -0.02165 0.04353 0.00034 0.34127 39 A18 -0.02913 -0.00208 0.00022 0.36261 40 A19 0.19651 -0.11898 0.00331 0.40478 41 A20 -0.04932 -0.01727 0.00299 0.42589 42 A21 0.05625 -0.05607 0.00391 0.46313 43 A22 0.04854 -0.05060 0.000001000.00000 44 A23 0.17805 -0.12171 0.000001000.00000 45 A24 -0.02258 -0.02624 0.000001000.00000 46 A25 0.03996 -0.09234 0.000001000.00000 47 A26 0.18130 -0.09491 0.000001000.00000 48 A27 -0.01709 -0.00763 0.000001000.00000 49 A28 0.02905 -0.01076 0.000001000.00000 50 A29 0.13933 -0.11377 0.000001000.00000 51 A30 0.03385 -0.08484 0.000001000.00000 52 D1 -0.27896 0.22583 0.000001000.00000 53 D2 -0.28579 0.20827 0.000001000.00000 54 D3 -0.05506 0.01138 0.000001000.00000 55 D4 -0.06189 -0.00618 0.000001000.00000 56 D5 0.01104 0.01751 0.000001000.00000 57 D6 0.00177 0.00707 0.000001000.00000 58 D7 0.00047 0.00230 0.000001000.00000 59 D8 -0.00881 -0.00814 0.000001000.00000 60 D9 0.28798 -0.21072 0.000001000.00000 61 D10 0.06123 0.01136 0.000001000.00000 62 D11 0.28227 -0.22290 0.000001000.00000 63 D12 0.05553 -0.00082 0.000001000.00000 64 D13 0.22929 -0.20740 0.000001000.00000 65 D14 0.00092 0.01258 0.000001000.00000 66 D15 -0.00121 -0.00702 0.000001000.00000 67 D16 -0.22958 0.21296 0.000001000.00000 68 D17 -0.02138 0.05684 0.000001000.00000 69 D18 -0.02821 0.03928 0.000001000.00000 70 D19 -0.00134 -0.02313 0.000001000.00000 71 D20 0.03195 -0.00922 0.000001000.00000 72 D21 -0.01625 -0.01815 0.000001000.00000 73 D22 0.03866 -0.04256 0.000001000.00000 74 D23 0.07195 -0.02866 0.000001000.00000 75 D24 0.02375 -0.03759 0.000001000.00000 76 D25 0.00924 -0.03053 0.000001000.00000 77 D26 0.04252 -0.01662 0.000001000.00000 78 D27 -0.00567 -0.02555 0.000001000.00000 79 D28 0.05525 -0.04306 0.000001000.00000 80 D29 0.04954 -0.05524 0.000001000.00000 81 D30 -0.04024 -0.00952 0.000001000.00000 82 D31 -0.07006 -0.00576 0.000001000.00000 83 D32 -0.04298 -0.00056 0.000001000.00000 84 D33 -0.03241 -0.02424 0.000001000.00000 85 D34 -0.06223 -0.02049 0.000001000.00000 86 D35 -0.03515 -0.01528 0.000001000.00000 87 D36 -0.06210 -0.00409 0.000001000.00000 88 D37 -0.09193 -0.00033 0.000001000.00000 89 D38 -0.06484 0.00487 0.000001000.00000 90 D39 0.02569 0.02085 0.000001000.00000 91 D40 0.20302 -0.10704 0.000001000.00000 92 D41 -0.02534 0.11295 0.000001000.00000 93 D42 0.05196 -0.07952 0.000001000.00000 94 D43 -0.17855 0.12086 0.000001000.00000 RFO step: Lambda0=3.531781182D-06 Lambda=-1.22873032D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00613517 RMS(Int)= 0.00001847 Iteration 2 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07938 0.00035 0.00000 0.00146 0.00146 2.08085 R2 2.07539 0.00053 0.00000 0.00165 0.00165 2.07704 R3 2.60514 0.00394 0.00000 0.01116 0.01116 2.61629 R4 4.01437 0.00023 0.00000 -0.00419 -0.00419 4.01018 R5 4.58097 -0.00050 0.00000 -0.00406 -0.00405 4.57692 R6 4.49871 -0.00010 0.00000 -0.01174 -0.01175 4.48697 R7 2.08122 0.00052 0.00000 0.00163 0.00163 2.08285 R8 2.63657 0.00378 0.00000 0.00705 0.00705 2.64363 R9 5.24575 0.00013 0.00000 0.00112 0.00112 5.24687 R10 2.08170 0.00027 0.00000 0.00092 0.00092 2.08262 R11 2.61144 0.00013 0.00000 0.00121 0.00122 2.61266 R12 2.08016 -0.00012 0.00000 -0.00021 -0.00021 2.07995 R13 2.07668 0.00004 0.00000 0.00014 0.00014 2.07682 R14 4.00591 0.00082 0.00000 0.00176 0.00176 4.00766 R15 4.55659 -0.00039 0.00000 -0.00711 -0.00711 4.54947 R16 4.49134 -0.00011 0.00000 -0.00741 -0.00741 4.48393 R17 2.07873 0.00029 0.00000 0.00110 0.00110 2.07983 R18 2.07796 0.00002 0.00000 0.00036 0.00036 2.07832 R19 2.61129 0.00149 0.00000 0.00490 0.00490 2.61620 R20 2.07785 0.00013 0.00000 0.00024 0.00024 2.07809 R21 2.07896 0.00017 0.00000 0.00062 0.00062 2.07958 A1 2.00410 -0.00023 0.00000 -0.00203 -0.00203 2.00207 A2 2.11392 0.00014 0.00000 0.00130 0.00130 2.11522 A3 2.09454 0.00033 0.00000 0.00179 0.00180 2.09633 A4 2.08855 0.00010 0.00000 -0.00058 -0.00057 2.08799 A5 2.11190 0.00012 0.00000 0.00292 0.00290 2.11480 A6 2.06819 -0.00022 0.00000 -0.00233 -0.00233 2.06587 A7 2.06606 0.00010 0.00000 0.00025 0.00025 2.06631 A8 2.11484 0.00002 0.00000 0.00128 0.00127 2.11612 A9 2.08831 -0.00014 0.00000 -0.00176 -0.00176 2.08655 A10 2.11709 0.00019 0.00000 0.00048 0.00048 2.11757 A11 2.09213 -0.00006 0.00000 -0.00003 -0.00003 2.09210 A12 2.00316 -0.00005 0.00000 -0.00042 -0.00042 2.00274 A13 2.01163 -0.00001 0.00000 -0.00096 -0.00096 2.01067 A14 2.09258 0.00029 0.00000 0.00145 0.00145 2.09403 A15 2.09503 -0.00021 0.00000 -0.00145 -0.00145 2.09357 A16 2.09463 0.00010 0.00000 0.00010 0.00010 2.09473 A17 2.09186 -0.00004 0.00000 0.00027 0.00026 2.09212 A18 2.01383 -0.00009 0.00000 -0.00100 -0.00100 2.01282 A19 1.55878 -0.00025 0.00000 -0.00468 -0.00468 1.55410 A20 1.77268 0.00036 0.00000 0.00091 0.00091 1.77359 A21 1.72924 -0.00069 0.00000 0.00076 0.00075 1.73000 A22 1.73178 -0.00007 0.00000 0.00312 0.00310 1.73488 A23 1.55867 -0.00042 0.00000 -0.00478 -0.00478 1.55389 A24 1.77089 0.00031 0.00000 0.00132 0.00133 1.77222 A25 1.56208 -0.00033 0.00000 0.00134 0.00134 1.56342 A26 1.60390 -0.00039 0.00000 -0.00027 -0.00027 1.60363 A27 1.91621 0.00053 0.00000 0.00104 0.00103 1.91724 A28 1.91704 0.00062 0.00000 0.00386 0.00384 1.92088 A29 1.59469 -0.00065 0.00000 -0.00481 -0.00481 1.58988 A30 1.56834 0.00005 0.00000 0.00205 0.00206 1.57040 D1 2.72147 0.00035 0.00000 0.00066 0.00066 2.72213 D2 -0.60521 0.00031 0.00000 0.00044 0.00044 -0.60478 D3 -0.00489 -0.00025 0.00000 -0.00188 -0.00188 -0.00677 D4 2.95161 -0.00028 0.00000 -0.00210 -0.00210 2.94951 D5 -2.95850 0.00012 0.00000 0.00292 0.00292 -2.95557 D6 0.00357 -0.00004 0.00000 0.00130 0.00129 0.00486 D7 0.00012 0.00011 0.00000 0.00288 0.00288 0.00300 D8 2.96218 -0.00005 0.00000 0.00125 0.00124 2.96343 D9 0.60437 0.00006 0.00000 0.00370 0.00370 0.60807 D10 -2.95320 0.00026 0.00000 0.00369 0.00369 -2.94951 D11 -2.71900 -0.00008 0.00000 0.00226 0.00226 -2.71675 D12 0.00661 0.00012 0.00000 0.00225 0.00225 0.00886 D13 -2.69308 0.00008 0.00000 0.00792 0.00792 -2.68516 D14 0.00296 -0.00003 0.00000 0.00606 0.00606 0.00902 D15 -0.00030 0.00024 0.00000 0.00524 0.00525 0.00494 D16 2.69574 0.00013 0.00000 0.00338 0.00339 2.69913 D17 -1.90858 -0.00035 0.00000 -0.00415 -0.00415 -1.91274 D18 1.04792 -0.00038 0.00000 -0.00437 -0.00438 1.04355 D19 -0.92613 0.00013 0.00000 -0.00236 -0.00236 -0.92850 D20 -2.93772 0.00016 0.00000 -0.00144 -0.00144 -2.93916 D21 1.19927 0.00042 0.00000 -0.00001 -0.00001 1.19925 D22 1.08489 -0.00013 0.00000 -0.00540 -0.00540 1.07950 D23 -0.92669 -0.00010 0.00000 -0.00447 -0.00447 -0.93117 D24 -3.07289 0.00016 0.00000 -0.00304 -0.00304 -3.07594 D25 -3.04552 0.00010 0.00000 -0.00291 -0.00291 -3.04843 D26 1.22608 0.00013 0.00000 -0.00199 -0.00199 1.22409 D27 -0.92012 0.00038 0.00000 -0.00056 -0.00055 -0.92068 D28 -1.05088 0.00056 0.00000 0.00735 0.00735 -1.04353 D29 1.90893 0.00043 0.00000 0.00591 0.00591 1.91484 D30 0.89930 0.00011 0.00000 -0.01017 -0.01018 0.88912 D31 -1.24256 0.00012 0.00000 -0.00915 -0.00915 -1.25171 D32 3.02672 0.00022 0.00000 -0.00815 -0.00815 3.01857 D33 -1.22350 0.00000 0.00000 -0.01005 -0.01005 -1.23356 D34 2.91782 0.00001 0.00000 -0.00902 -0.00902 2.90880 D35 0.90392 0.00011 0.00000 -0.00803 -0.00803 0.89589 D36 3.04979 0.00011 0.00000 -0.00868 -0.00868 3.04110 D37 0.90792 0.00013 0.00000 -0.00765 -0.00765 0.90027 D38 -1.10598 0.00023 0.00000 -0.00666 -0.00665 -1.11263 D39 0.01099 0.00035 0.00000 0.00826 0.00826 0.01925 D40 1.82182 0.00001 0.00000 0.00486 0.00486 1.82668 D41 -1.76532 -0.00010 0.00000 0.00300 0.00300 -1.76232 D42 1.77927 0.00043 0.00000 0.01132 0.01132 1.79059 D43 -1.81114 0.00059 0.00000 0.00864 0.00865 -1.80249 Item Value Threshold Converged? Maximum Force 0.003939 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.020441 0.001800 NO RMS Displacement 0.006128 0.001200 NO Predicted change in Energy=-5.983840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204698 0.836900 1.218284 2 1 0 0.640464 -0.077067 1.651034 3 1 0 0.007991 1.639704 1.942768 4 6 0 -0.478106 0.805186 0.014304 5 1 0 -1.223738 1.585270 -0.210052 6 6 0 -0.092244 -0.060898 -1.014316 7 1 0 -0.546558 0.072243 -2.009525 8 6 0 0.980571 -0.919918 -0.863896 9 1 0 1.209631 -1.384880 0.107082 10 1 0 1.378227 -1.456959 -1.736406 11 6 0 2.128646 1.371407 0.499939 12 1 0 2.532645 1.251404 1.516648 13 1 0 1.791722 2.387253 0.246762 14 6 0 2.513974 0.500433 -0.504837 15 1 0 2.487583 0.825727 -1.554970 16 1 0 3.217545 -0.315999 -0.282460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101136 0.000000 3 H 1.099120 1.852683 0.000000 4 C 1.384483 2.169897 2.156776 0.000000 5 H 2.154212 3.114844 2.480878 1.102195 0.000000 6 C 2.424607 2.764274 3.412688 1.398947 2.153367 7 H 3.401152 3.851104 4.287782 2.153550 2.446615 8 C 2.832642 2.674124 3.921089 2.423831 3.400361 9 H 2.679732 2.101930 3.736548 2.766488 3.852746 10 H 3.920351 3.731373 5.000319 3.410024 4.284290 11 C 2.122096 2.374402 2.578937 2.711384 3.433409 12 H 2.383311 2.315868 2.589639 3.394226 4.147695 13 H 2.422002 3.061086 2.572345 2.776525 3.153546 14 C 2.900881 2.913988 3.683566 3.052036 3.903109 15 H 3.592023 3.808589 4.364070 3.355348 4.019902 16 H 3.557900 3.230609 4.367797 3.873366 4.831673 6 7 8 9 10 6 C 0.000000 7 H 1.102075 0.000000 8 C 1.382560 2.151504 0.000000 9 H 2.169179 3.112464 1.100662 0.000000 10 H 2.152367 2.473429 1.099008 1.852585 0.000000 11 C 3.045787 3.891266 2.903152 2.931901 3.682937 12 H 3.875301 4.827609 3.576389 3.269133 4.387513 13 H 3.336629 3.989694 3.581746 3.819336 4.345331 14 C 2.714228 3.437192 2.120765 2.372796 2.576444 15 H 2.780993 3.159173 2.407477 3.046697 2.544454 16 H 3.399323 4.159562 2.388899 2.307806 2.607458 11 12 13 14 15 11 C 0.000000 12 H 1.100597 0.000000 13 H 1.099800 1.857884 0.000000 14 C 1.384431 2.156550 2.155607 0.000000 15 H 2.156213 3.101301 2.483712 1.099678 0.000000 16 H 2.155271 2.482464 3.101713 1.100467 1.858942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.387436 -1.414593 0.516267 2 1 0 0.091789 -1.044748 1.510405 3 1 0 0.277357 -2.499436 0.378203 4 6 0 1.258550 -0.697202 -0.285796 5 1 0 1.844884 -1.221039 -1.058221 6 6 0 1.253168 0.701727 -0.290217 7 1 0 1.832947 1.225530 -1.067427 8 6 0 0.382336 1.418037 0.509798 9 1 0 0.095023 1.057179 1.509143 10 1 0 0.267387 2.500843 0.361016 11 6 0 -1.452702 -0.696169 -0.259009 12 1 0 -1.990698 -1.257626 0.519863 13 1 0 -1.305135 -1.234286 -1.206750 14 6 0 -1.460634 0.688159 -0.244115 15 1 0 -1.324131 1.249210 -1.180000 16 1 0 -1.998343 1.224616 0.552195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3642836 3.8524127 2.4501541 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8889920545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.811952 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.432538 Diff=-0.538D+01 RMSDP= 0.585D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.072776 Diff=-0.360D+00 RMSDP= 0.246D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.026941 Diff=-0.458D-01 RMSDP= 0.249D-03. It= 5 PL= 0.557D-03 DiagD=F ESCF= 3.038923 Diff= 0.120D-01 RMSDP= 0.127D-03. It= 6 PL= 0.242D-03 DiagD=F ESCF= 3.038822 Diff=-0.102D-03 RMSDP= 0.137D-03. It= 7 PL= 0.560D-04 DiagD=F ESCF= 3.038745 Diff=-0.771D-04 RMSDP= 0.349D-04. It= 8 PL= 0.310D-04 DiagD=F ESCF= 3.038768 Diff= 0.229D-04 RMSDP= 0.263D-04. 3-point extrapolation. It= 9 PL= 0.182D-04 DiagD=F ESCF= 3.038764 Diff=-0.342D-05 RMSDP= 0.485D-04. It= 10 PL= 0.587D-04 DiagD=F ESCF= 3.038760 Diff=-0.376D-05 RMSDP= 0.339D-04. It= 11 PL= 0.229D-04 DiagD=F ESCF= 3.038767 Diff= 0.674D-05 RMSDP= 0.255D-04. It= 12 PL= 0.142D-04 DiagD=F ESCF= 3.038764 Diff=-0.321D-05 RMSDP= 0.514D-04. 3-point extrapolation. It= 13 PL= 0.215D-05 DiagD=F ESCF= 3.038756 Diff=-0.842D-05 RMSDP= 0.677D-05. It= 14 PL= 0.176D-05 DiagD=F ESCF= 3.038761 Diff= 0.508D-05 RMSDP= 0.491D-05. It= 15 PL= 0.117D-05 DiagD=F ESCF= 3.038760 Diff=-0.805D-06 RMSDP= 0.102D-04. It= 16 PL= 0.603D-06 DiagD=F ESCF= 3.038760 Diff=-0.330D-06 RMSDP= 0.124D-05. 4-point extrapolation. It= 17 PL= 0.414D-06 DiagD=F ESCF= 3.038760 Diff= 0.180D-06 RMSDP= 0.943D-06. It= 18 PL= 0.377D-06 DiagD=F ESCF= 3.038760 Diff= 0.119D-07 RMSDP= 0.655D-06. It= 19 PL= 0.206D-06 DiagD=F ESCF= 3.038760 Diff=-0.194D-07 RMSDP= 0.496D-06. It= 20 PL= 0.144D-06 DiagD=F ESCF= 3.038760 Diff=-0.121D-08 RMSDP= 0.376D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.038760 Diff=-0.709D-09 RMSDP= 0.107D-05. It= 22 PL= 0.483D-06 DiagD=F ESCF= 3.038760 Diff=-0.243D-09 RMSDP= 0.427D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.038760 Diff= 0.513D-09 RMSDP= 0.322D-06. It= 24 PL= 0.978D-07 DiagD=F ESCF= 3.038760 Diff=-0.520D-09 RMSDP= 0.838D-06. It= 25 PL= 0.398D-07 DiagD=F ESCF= 3.038760 Diff=-0.205D-08 RMSDP= 0.419D-07. Energy= 0.111674549797 NIter= 26. Dipole moment= -0.217102 -0.001950 0.049403 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001026816 -0.000052853 -0.003075416 2 1 -0.000070751 0.000295930 -0.000295053 3 1 -0.000092492 -0.000147767 -0.000418512 4 6 0.002196485 -0.000581351 0.001168173 5 1 0.000168790 -0.000366328 0.000189209 6 6 0.000335983 0.000778893 0.001552316 7 1 -0.000117025 -0.000038846 0.000284047 8 6 -0.000714746 0.000851308 -0.000221686 9 1 -0.000026470 0.000251135 0.000038793 10 1 0.000056406 -0.000030675 0.000101855 11 6 0.000612075 -0.001207034 -0.000642881 12 1 0.000043427 -0.000006010 -0.000266463 13 1 -0.000625678 -0.000522955 0.000151205 14 6 -0.000422763 0.000767880 0.001404149 15 1 -0.000323777 -0.000200474 0.000168067 16 1 0.000007352 0.000209147 -0.000137804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003075416 RMS 0.000766451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003298410 RMS 0.000507274 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Eigenvalues --- -0.06837 -0.02828 0.01151 0.01966 0.02138 Eigenvalues --- 0.02346 0.02995 0.03694 0.04002 0.04564 Eigenvalues --- 0.05063 0.05281 0.05301 0.06425 0.06885 Eigenvalues --- 0.07551 0.07777 0.08276 0.08446 0.08526 Eigenvalues --- 0.09115 0.09200 0.09650 0.13120 0.15642 Eigenvalues --- 0.15817 0.17377 0.19700 0.30634 0.31050 Eigenvalues --- 0.32321 0.32627 0.32665 0.32748 0.33484 Eigenvalues --- 0.33533 0.34109 0.34147 0.36326 0.41073 Eigenvalues --- 0.44436 0.527741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01287 0.00003 -0.05715 0.44784 0.20217 R6 R7 R8 R9 R10 1 0.18025 0.00342 0.11835 0.02038 0.00027 R11 R12 R13 R14 R15 1 -0.07784 -0.01620 -0.00429 0.42908 0.18476 R16 R17 R18 R19 R20 1 0.16499 -0.00850 -0.01503 -0.09559 -0.01316 R21 A1 A2 A3 A4 1 -0.00721 0.00677 0.03069 0.03834 -0.00048 A5 A6 A7 A8 A9 1 0.01960 -0.02171 -0.01820 0.02223 -0.00547 A10 A11 A12 A13 A14 1 0.04076 0.02930 0.00729 -0.00650 0.04171 A15 A16 A17 A18 A19 1 0.04813 0.04204 0.04302 0.00045 -0.11334 A20 A21 A22 A23 A24 1 -0.01138 -0.06858 -0.05998 -0.11184 -0.02284 A25 A26 A27 A28 A29 1 -0.09530 -0.10420 -0.00119 -0.01518 -0.10421 A30 D1 D2 D3 D4 1 -0.08554 0.23233 0.21362 0.01613 -0.00258 D5 D6 D7 D8 D9 1 0.01157 0.00177 -0.00479 -0.01459 -0.21975 D10 D11 D12 D13 D14 1 -0.00133 -0.23092 -0.01249 -0.22412 -0.00751 D15 D16 D17 D18 D19 1 -0.01655 0.20006 0.06164 0.04292 -0.01109 D20 D21 D22 D23 D24 1 -0.00070 -0.00619 -0.02989 -0.01949 -0.02498 D25 D26 D27 D28 D29 1 -0.01670 -0.00631 -0.01180 -0.05797 -0.06913 D30 D31 D32 D33 D34 1 0.02322 0.02755 0.02979 0.00728 0.01160 D35 D36 D37 D38 D39 1 0.01384 0.02590 0.03022 0.03247 -0.00376 D40 D41 D42 D43 1 -0.12424 0.09238 -0.10364 0.10393 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00980 -0.01287 -0.00011 -0.06837 2 R2 0.00800 0.00003 -0.00060 -0.02828 3 R3 0.05475 -0.05715 -0.00048 0.01151 4 R4 -0.22505 0.44784 -0.00012 0.01966 5 R5 0.14105 0.20217 0.00003 0.02138 6 R6 0.16910 0.18025 0.00002 0.02346 7 R7 -0.00264 0.00342 -0.00034 0.02995 8 R8 -0.04072 0.11835 0.00013 0.03694 9 R9 0.31662 0.02038 -0.00006 0.04002 10 R10 -0.00266 0.00027 -0.00010 0.04564 11 R11 0.05445 -0.07784 -0.00006 0.05063 12 R12 0.01076 -0.01620 0.00005 0.05281 13 R13 0.00798 -0.00429 -0.00002 0.05301 14 R14 -0.21145 0.42908 -0.00015 0.06425 15 R15 0.07672 0.18476 -0.00013 0.06885 16 R16 0.14745 0.16499 0.00017 0.07551 17 R17 0.02095 -0.00850 0.00001 0.07777 18 R18 0.02425 -0.01503 -0.00019 0.08276 19 R19 0.05464 -0.09559 -0.00017 0.08446 20 R20 0.02266 -0.01316 0.00018 0.08526 21 R21 0.02094 -0.00721 0.00011 0.09115 22 A1 0.00072 0.00677 0.00013 0.09200 23 A2 -0.04929 0.03069 -0.00001 0.09650 24 A3 -0.03052 0.03834 -0.00026 0.13120 25 A4 -0.01278 -0.00048 0.00014 0.15642 26 A5 -0.01321 0.01960 0.00010 0.15817 27 A6 0.02451 -0.02171 -0.00010 0.17377 28 A7 0.02510 -0.01820 0.00002 0.19700 29 A8 -0.01484 0.02223 -0.00011 0.30634 30 A9 -0.01157 -0.00547 -0.00016 0.31050 31 A10 -0.04380 0.04076 -0.00017 0.32321 32 A11 -0.02931 0.02930 0.00000 0.32627 33 A12 -0.00717 0.00729 -0.00014 0.32665 34 A13 -0.03588 -0.00650 -0.00004 0.32748 35 A14 -0.02578 0.04171 0.00000 0.33484 36 A15 -0.02656 0.04813 -0.00018 0.33533 37 A16 -0.03629 0.04204 -0.00001 0.34109 38 A17 -0.02187 0.04302 -0.00013 0.34147 39 A18 -0.02917 0.00045 -0.00056 0.36326 40 A19 0.19580 -0.11334 0.00030 0.41073 41 A20 -0.04904 -0.01138 -0.00136 0.44436 42 A21 0.05611 -0.06858 -0.00455 0.52774 43 A22 0.04864 -0.05998 0.000001000.00000 44 A23 0.17751 -0.11184 0.000001000.00000 45 A24 -0.02226 -0.02284 0.000001000.00000 46 A25 0.04019 -0.09530 0.000001000.00000 47 A26 0.18125 -0.10420 0.000001000.00000 48 A27 -0.01698 -0.00119 0.000001000.00000 49 A28 0.02926 -0.01518 0.000001000.00000 50 A29 0.13883 -0.10421 0.000001000.00000 51 A30 0.03421 -0.08554 0.000001000.00000 52 D1 -0.27900 0.23233 0.000001000.00000 53 D2 -0.28578 0.21362 0.000001000.00000 54 D3 -0.05530 0.01613 0.000001000.00000 55 D4 -0.06208 -0.00258 0.000001000.00000 56 D5 0.01114 0.01157 0.000001000.00000 57 D6 0.00176 0.00177 0.000001000.00000 58 D7 0.00065 -0.00479 0.000001000.00000 59 D8 -0.00873 -0.01459 0.000001000.00000 60 D9 0.28816 -0.21975 0.000001000.00000 61 D10 0.06156 -0.00133 0.000001000.00000 62 D11 0.28241 -0.23092 0.000001000.00000 63 D12 0.05580 -0.01249 0.000001000.00000 64 D13 0.22974 -0.22412 0.000001000.00000 65 D14 0.00134 -0.00751 0.000001000.00000 66 D15 -0.00082 -0.01655 0.000001000.00000 67 D16 -0.22921 0.20006 0.000001000.00000 68 D17 -0.02198 0.06164 0.000001000.00000 69 D18 -0.02876 0.04292 0.000001000.00000 70 D19 -0.00147 -0.01109 0.000001000.00000 71 D20 0.03179 -0.00070 0.000001000.00000 72 D21 -0.01620 -0.00619 0.000001000.00000 73 D22 0.03838 -0.02989 0.000001000.00000 74 D23 0.07164 -0.01949 0.000001000.00000 75 D24 0.02364 -0.02498 0.000001000.00000 76 D25 0.00933 -0.01670 0.000001000.00000 77 D26 0.04259 -0.00631 0.000001000.00000 78 D27 -0.00541 -0.01180 0.000001000.00000 79 D28 0.05595 -0.05797 0.000001000.00000 80 D29 0.05019 -0.06913 0.000001000.00000 81 D30 -0.04111 0.02322 0.000001000.00000 82 D31 -0.07079 0.02755 0.000001000.00000 83 D32 -0.04353 0.02979 0.000001000.00000 84 D33 -0.03322 0.00728 0.000001000.00000 85 D34 -0.06291 0.01160 0.000001000.00000 86 D35 -0.03564 0.01384 0.000001000.00000 87 D36 -0.06278 0.02590 0.000001000.00000 88 D37 -0.09247 0.03022 0.000001000.00000 89 D38 -0.06521 0.03247 0.000001000.00000 90 D39 0.02633 -0.00376 0.000001000.00000 91 D40 0.20317 -0.12424 0.000001000.00000 92 D41 -0.02523 0.09238 0.000001000.00000 93 D42 0.05290 -0.10364 0.000001000.00000 94 D43 -0.17765 0.10393 0.000001000.00000 RFO step: Lambda0=1.782110235D-07 Lambda=-2.82903661D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.03354266 RMS(Int)= 0.00072439 Iteration 2 RMS(Cart)= 0.00074611 RMS(Int)= 0.00020618 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00020618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08085 -0.00025 0.00000 -0.00350 -0.00346 2.07739 R2 2.07704 -0.00037 0.00000 -0.00340 -0.00340 2.07363 R3 2.61629 -0.00330 0.00000 -0.02934 -0.02909 2.58720 R4 4.01018 -0.00003 0.00000 -0.00151 -0.00147 4.00871 R5 4.57692 -0.00021 0.00000 0.01312 0.01321 4.59013 R6 4.48697 -0.00030 0.00000 -0.05582 -0.05592 4.43104 R7 2.08285 -0.00041 0.00000 -0.00375 -0.00375 2.07910 R8 2.64363 -0.00231 0.00000 -0.01464 -0.01455 2.62908 R9 5.24687 -0.00048 0.00000 0.00915 0.00920 5.25607 R10 2.08262 -0.00021 0.00000 -0.00153 -0.00153 2.08109 R11 2.61266 -0.00109 0.00000 -0.01289 -0.01306 2.59960 R12 2.07995 0.00000 0.00000 -0.00182 -0.00176 2.07819 R13 2.07682 -0.00005 0.00000 -0.00080 -0.00080 2.07603 R14 4.00766 -0.00013 0.00000 0.03783 0.03762 4.04529 R15 4.54947 -0.00010 0.00000 -0.02228 -0.02209 4.52738 R16 4.48393 -0.00018 0.00000 -0.03128 -0.03141 4.45253 R17 2.07983 -0.00023 0.00000 -0.00132 -0.00132 2.07850 R18 2.07832 -0.00010 0.00000 -0.00093 -0.00099 2.07733 R19 2.61620 -0.00197 0.00000 -0.02139 -0.02147 2.59472 R20 2.07809 -0.00016 0.00000 -0.00290 -0.00299 2.07511 R21 2.07958 -0.00018 0.00000 -0.00200 -0.00200 2.07758 A1 2.00207 0.00016 0.00000 0.00223 0.00212 2.00419 A2 2.11522 -0.00003 0.00000 0.00406 0.00426 2.11948 A3 2.09633 -0.00026 0.00000 -0.00296 -0.00307 2.09326 A4 2.08799 -0.00005 0.00000 -0.00131 -0.00133 2.08665 A5 2.11480 0.00001 0.00000 0.00380 0.00384 2.11864 A6 2.06587 0.00006 0.00000 -0.00176 -0.00181 2.06405 A7 2.06631 -0.00009 0.00000 -0.00658 -0.00640 2.05991 A8 2.11612 -0.00010 0.00000 0.00897 0.00857 2.12469 A9 2.08655 0.00021 0.00000 -0.00186 -0.00166 2.08489 A10 2.11757 -0.00016 0.00000 0.00554 0.00554 2.12311 A11 2.09210 0.00010 0.00000 -0.00163 -0.00148 2.09062 A12 2.00274 0.00004 0.00000 0.00268 0.00245 2.00519 A13 2.01067 -0.00002 0.00000 -0.00521 -0.00527 2.00540 A14 2.09403 -0.00009 0.00000 -0.00120 -0.00124 2.09279 A15 2.09357 0.00016 0.00000 0.00457 0.00476 2.09834 A16 2.09473 0.00001 0.00000 0.00963 0.00961 2.10434 A17 2.09212 0.00007 0.00000 -0.00122 -0.00115 2.09097 A18 2.01282 -0.00002 0.00000 -0.00080 -0.00092 2.01190 A19 1.55410 -0.00009 0.00000 -0.02845 -0.02842 1.52568 A20 1.77359 -0.00026 0.00000 0.00009 0.00029 1.77389 A21 1.73000 0.00066 0.00000 0.01862 0.01837 1.74836 A22 1.73488 0.00021 0.00000 0.01777 0.01699 1.75187 A23 1.55389 -0.00004 0.00000 -0.03442 -0.03415 1.51973 A24 1.77222 -0.00014 0.00000 -0.00133 -0.00096 1.77126 A25 1.56342 0.00045 0.00000 0.00305 0.00347 1.56690 A26 1.60363 -0.00008 0.00000 0.00819 0.00826 1.61189 A27 1.91724 -0.00046 0.00000 -0.00746 -0.00812 1.90912 A28 1.92088 -0.00027 0.00000 0.00694 0.00612 1.92700 A29 1.58988 0.00005 0.00000 -0.02981 -0.02940 1.56048 A30 1.57040 0.00011 0.00000 0.00391 0.00416 1.57457 D1 2.72213 -0.00027 0.00000 0.00667 0.00666 2.72878 D2 -0.60478 -0.00012 0.00000 0.01103 0.01089 -0.59388 D3 -0.00677 0.00006 0.00000 -0.00324 -0.00329 -0.01007 D4 2.94951 0.00021 0.00000 0.00112 0.00094 2.95045 D5 -2.95557 -0.00016 0.00000 0.01166 0.01178 -2.94380 D6 0.00486 0.00000 0.00000 0.01483 0.01479 0.01965 D7 0.00300 -0.00002 0.00000 0.01600 0.01600 0.01899 D8 2.96343 0.00014 0.00000 0.01917 0.01901 2.98243 D9 0.60807 -0.00006 0.00000 -0.00221 -0.00216 0.60591 D10 -2.94951 -0.00012 0.00000 0.01687 0.01710 -2.93241 D11 -2.71675 0.00008 0.00000 0.00053 0.00043 -2.71632 D12 0.00886 0.00002 0.00000 0.01961 0.01969 0.02855 D13 -2.68516 -0.00015 0.00000 0.02978 0.02950 -2.65567 D14 0.00902 -0.00003 0.00000 0.04886 0.04888 0.05791 D15 0.00494 -0.00003 0.00000 0.02385 0.02378 0.02872 D16 2.69913 0.00010 0.00000 0.04293 0.04317 2.74230 D17 -1.91274 0.00003 0.00000 -0.01473 -0.01484 -1.92757 D18 1.04355 0.00018 0.00000 -0.01037 -0.01060 1.03294 D19 -0.92850 -0.00005 0.00000 -0.03348 -0.03358 -0.96208 D20 -2.93916 -0.00004 0.00000 -0.02842 -0.02853 -2.96769 D21 1.19925 -0.00006 0.00000 -0.03511 -0.03523 1.16403 D22 1.07950 0.00008 0.00000 -0.03742 -0.03744 1.04206 D23 -0.93117 0.00008 0.00000 -0.03237 -0.03239 -0.96355 D24 -3.07594 0.00007 0.00000 -0.03905 -0.03908 -3.11502 D25 -3.04843 -0.00005 0.00000 -0.03400 -0.03403 -3.08246 D26 1.22409 -0.00005 0.00000 -0.02895 -0.02898 1.19511 D27 -0.92068 -0.00007 0.00000 -0.03563 -0.03568 -0.95635 D28 -1.04353 -0.00011 0.00000 0.02648 0.02674 -1.01679 D29 1.91484 0.00002 0.00000 0.02922 0.02933 1.94417 D30 0.88912 -0.00012 0.00000 -0.07271 -0.07292 0.81621 D31 -1.25171 -0.00008 0.00000 -0.07175 -0.07194 -1.32365 D32 3.01857 -0.00006 0.00000 -0.07078 -0.07093 2.94765 D33 -1.23356 0.00003 0.00000 -0.07347 -0.07342 -1.30698 D34 2.90880 0.00007 0.00000 -0.07251 -0.07244 2.83635 D35 0.89589 0.00009 0.00000 -0.07153 -0.07143 0.82446 D36 3.04110 0.00001 0.00000 -0.06863 -0.06873 2.97237 D37 0.90027 0.00005 0.00000 -0.06766 -0.06776 0.83251 D38 -1.11263 0.00007 0.00000 -0.06669 -0.06674 -1.17938 D39 0.01925 -0.00024 0.00000 0.05948 0.05924 0.07849 D40 1.82668 -0.00036 0.00000 0.03148 0.03111 1.85779 D41 -1.76232 -0.00023 0.00000 0.05055 0.05050 -1.71182 D42 1.79059 -0.00003 0.00000 0.05778 0.05763 1.84822 D43 -1.80249 0.00009 0.00000 0.05185 0.05191 -1.75057 Item Value Threshold Converged? Maximum Force 0.003298 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.145133 0.001800 NO RMS Displacement 0.033476 0.001200 NO Predicted change in Energy=-1.458071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210190 0.834146 1.205800 2 1 0 0.678621 -0.066802 1.626920 3 1 0 0.008328 1.631160 1.932524 4 6 0 -0.483599 0.793350 0.026224 5 1 0 -1.247766 1.557362 -0.180648 6 6 0 -0.105244 -0.056874 -1.007958 7 1 0 -0.575660 0.085798 -1.993424 8 6 0 0.966451 -0.910865 -0.887220 9 1 0 1.217733 -1.389561 0.070440 10 1 0 1.360348 -1.421344 -1.776684 11 6 0 2.131058 1.382466 0.491944 12 1 0 2.529409 1.300885 1.513920 13 1 0 1.788373 2.387520 0.207611 14 6 0 2.530869 0.490078 -0.471961 15 1 0 2.538299 0.778523 -1.531472 16 1 0 3.205641 -0.336034 -0.205659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099307 0.000000 3 H 1.097318 1.850881 0.000000 4 C 1.369090 2.157045 2.139602 0.000000 5 H 2.137970 3.100997 2.459413 1.100210 0.000000 6 C 2.407102 2.749023 3.392461 1.391247 2.143726 7 H 3.378257 3.834501 4.259372 2.141981 2.429688 8 C 2.828025 2.667618 3.915462 2.416893 3.390301 9 H 2.692408 2.112573 3.748970 2.767957 3.850466 10 H 3.912200 3.726132 4.990387 3.399336 4.268756 11 C 2.121316 2.344808 2.577421 2.720366 3.449554 12 H 2.385700 2.304074 2.576851 3.398390 4.147818 13 H 2.428995 3.044616 2.591517 2.781391 3.171442 14 C 2.884236 2.854162 3.666992 3.070372 3.937264 15 H 3.593863 3.761439 4.373444 3.399781 4.094582 16 H 3.512018 3.133156 4.320242 3.865200 4.839257 6 7 8 9 10 6 C 0.000000 7 H 1.101267 0.000000 8 C 1.375647 2.143625 0.000000 9 H 2.165471 3.106843 1.099729 0.000000 10 H 2.144918 2.463042 1.098586 1.852894 0.000000 11 C 3.053270 3.896759 2.918522 2.948892 3.688091 12 H 3.891629 4.839355 3.619413 3.323045 4.427788 13 H 3.322417 3.966248 3.571211 3.822405 4.316025 14 C 2.745094 3.482645 2.140674 2.356176 2.593444 15 H 2.821396 3.223353 2.395788 3.001767 2.507411 16 H 3.418124 4.203841 2.410172 2.266699 2.655395 11 12 13 14 15 11 C 0.000000 12 H 1.099897 0.000000 13 H 1.099278 1.853741 0.000000 14 C 1.373069 2.145025 2.147884 0.000000 15 H 2.150536 3.089880 2.485089 1.098099 0.000000 16 H 2.143507 2.468551 3.097933 1.099406 1.856169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.337905 -1.411384 0.515264 2 1 0 0.019663 -1.018852 1.491542 3 1 0 0.199458 -2.492207 0.385801 4 6 0 1.241404 -0.740126 -0.264165 5 1 0 1.830771 -1.293227 -1.010614 6 6 0 1.285212 0.650213 -0.288834 7 1 0 1.894694 1.134953 -1.067516 8 6 0 0.441269 1.414569 0.483128 9 1 0 0.124564 1.091105 1.485363 10 1 0 0.362055 2.494782 0.299401 11 6 0 -1.477440 -0.649795 -0.274982 12 1 0 -2.039868 -1.220595 0.478435 13 1 0 -1.330353 -1.167806 -1.233335 14 6 0 -1.458095 0.722064 -0.220675 15 1 0 -1.322906 1.315318 -1.134783 16 1 0 -1.959601 1.243285 0.607283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4180149 3.8257817 2.4372557 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0978100495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.693D+00 DiagD=T ESCF= 8.821932 Diff= 0.449D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.450194 Diff=-0.537D+01 RMSDP= 0.590D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.087671 Diff=-0.363D+00 RMSDP= 0.260D-02. It= 4 PL= 0.133D-02 DiagD=F ESCF= 3.038803 Diff=-0.489D-01 RMSDP= 0.457D-03. It= 5 PL= 0.532D-03 DiagD=F ESCF= 3.050603 Diff= 0.118D-01 RMSDP= 0.312D-03. It= 6 PL= 0.230D-03 DiagD=F ESCF= 3.050096 Diff=-0.507D-03 RMSDP= 0.409D-03. It= 7 PL= 0.831D-04 DiagD=F ESCF= 3.049470 Diff=-0.626D-03 RMSDP= 0.123D-03. It= 8 PL= 0.518D-04 DiagD=F ESCF= 3.049612 Diff= 0.142D-03 RMSDP= 0.920D-04. 3-point extrapolation. It= 9 PL= 0.342D-04 DiagD=F ESCF= 3.049570 Diff=-0.418D-04 RMSDP= 0.220D-03. It= 10 PL= 0.129D-03 DiagD=F ESCF= 3.049548 Diff=-0.222D-04 RMSDP= 0.108D-03. It= 11 PL= 0.398D-04 DiagD=F ESCF= 3.049591 Diff= 0.433D-04 RMSDP= 0.814D-04. It= 12 PL= 0.272D-04 DiagD=F ESCF= 3.049559 Diff=-0.328D-04 RMSDP= 0.210D-03. 3-point extrapolation. It= 13 PL= 0.443D-05 DiagD=F ESCF= 3.049428 Diff=-0.130D-03 RMSDP= 0.876D-05. It= 14 PL= 0.211D-05 DiagD=F ESCF= 3.049521 Diff= 0.922D-04 RMSDP= 0.641D-05. It= 15 PL= 0.141D-05 DiagD=F ESCF= 3.049517 Diff=-0.407D-05 RMSDP= 0.135D-04. It= 16 PL= 0.881D-06 DiagD=F ESCF= 3.049516 Diff=-0.573D-06 RMSDP= 0.144D-05. 4-point extrapolation. It= 17 PL= 0.517D-06 DiagD=F ESCF= 3.049516 Diff= 0.324D-06 RMSDP= 0.107D-05. It= 18 PL= 0.530D-06 DiagD=F ESCF= 3.049516 Diff= 0.141D-07 RMSDP= 0.110D-04. It= 19 PL= 0.117D-05 DiagD=F ESCF= 3.049516 Diff=-0.314D-06 RMSDP= 0.207D-05. It= 20 PL= 0.769D-06 DiagD=F ESCF= 3.049516 Diff= 0.315D-06 RMSDP= 0.156D-05. 3-point extrapolation. It= 21 PL= 0.520D-06 DiagD=F ESCF= 3.049516 Diff=-0.120D-07 RMSDP= 0.376D-05. It= 22 PL= 0.198D-05 DiagD=F ESCF= 3.049516 Diff=-0.622D-08 RMSDP= 0.183D-05. It= 23 PL= 0.602D-06 DiagD=F ESCF= 3.049516 Diff= 0.122D-07 RMSDP= 0.138D-05. It= 24 PL= 0.415D-06 DiagD=F ESCF= 3.049516 Diff=-0.935D-08 RMSDP= 0.364D-05. It= 25 PL= 0.522D-07 DiagD=F ESCF= 3.049516 Diff=-0.387D-07 RMSDP= 0.125D-06. 4-point extrapolation. It= 26 PL= 0.345D-07 DiagD=F ESCF= 3.049516 Diff= 0.267D-07 RMSDP= 0.928D-07. Energy= 0.112069857498 NIter= 27. Dipole moment= -0.217047 0.001944 0.044829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000823509 -0.000444846 0.011960623 2 1 0.000580935 -0.001195296 0.000938699 3 1 0.000210992 0.000978588 0.001449311 4 6 -0.007064306 0.006323115 -0.000797215 5 1 -0.001309791 0.001555126 -0.000712978 6 6 0.001781957 -0.005610908 -0.009559784 7 1 -0.000376430 0.000079441 -0.001296559 8 6 -0.001044286 -0.004935760 -0.000970634 9 1 0.000096990 0.000039401 0.000613194 10 1 0.000460894 -0.000581645 0.000052748 11 6 0.004110987 0.005677809 0.001803328 12 1 -0.001006113 -0.000405084 0.001263843 13 1 -0.001468682 0.000003140 0.000081367 14 6 0.004847420 -0.000385973 -0.003316873 15 1 -0.000935661 -0.000103957 -0.001080527 16 1 0.000291585 -0.000993152 -0.000428544 ------------------------------------------------------------------- Cartesian Forces: Max 0.011960623 RMS 0.003212416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013198539 RMS 0.002194805 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- -0.06983 -0.00180 0.00662 0.01995 0.02137 Eigenvalues --- 0.02335 0.02959 0.03667 0.03990 0.04559 Eigenvalues --- 0.04980 0.05189 0.05282 0.06421 0.06829 Eigenvalues --- 0.07539 0.07781 0.08346 0.08444 0.08668 Eigenvalues --- 0.09153 0.09240 0.09690 0.13171 0.15665 Eigenvalues --- 0.15826 0.17266 0.19776 0.30819 0.31241 Eigenvalues --- 0.32367 0.32627 0.32667 0.32813 0.33484 Eigenvalues --- 0.33541 0.34109 0.34149 0.36445 0.41129 Eigenvalues --- 0.44508 0.549891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01318 -0.00009 -0.06196 0.43386 0.23111 R6 R7 R8 R9 R10 1 0.14749 0.00338 0.11701 0.06535 0.00105 R11 R12 R13 R14 R15 1 -0.08195 -0.01660 -0.00411 0.45283 0.17401 R16 R17 R18 R19 R20 1 0.14809 -0.00756 -0.01464 -0.09968 -0.01379 R21 A1 A2 A3 A4 1 -0.00724 0.00653 0.03126 0.03460 -0.00220 A5 A6 A7 A8 A9 1 0.02380 -0.02340 -0.02117 0.02813 -0.00726 A10 A11 A12 A13 A14 1 0.04219 0.02664 0.00761 -0.01169 0.03798 A15 A16 A17 A18 A19 1 0.05122 0.04778 0.03940 -0.00248 -0.12262 A20 A21 A22 A23 A24 1 -0.01337 -0.05391 -0.04754 -0.13023 -0.02460 A25 A26 A27 A28 A29 1 -0.09657 -0.08204 -0.00733 -0.00744 -0.11988 A30 D1 D2 D3 D4 1 -0.08603 0.21937 0.20518 0.00741 -0.00678 D5 D6 D7 D8 D9 1 0.01749 0.01460 0.00553 0.00265 -0.21227 D10 D11 D12 D13 D14 1 0.01534 -0.21651 0.01110 -0.19895 0.02714 D15 D16 D17 D18 D19 1 -0.00910 0.21699 0.04642 0.03224 -0.03220 D20 D21 D22 D23 D24 1 -0.01507 -0.03245 -0.05139 -0.03427 -0.05165 D25 D26 D27 D28 D29 1 -0.03852 -0.02140 -0.03877 -0.03605 -0.04028 D30 D31 D32 D33 D34 1 -0.03243 -0.03070 -0.02913 -0.04896 -0.04723 D35 D36 D37 D38 D39 1 -0.04566 -0.02973 -0.02800 -0.02643 0.04108 D40 D41 D42 D43 1 -0.09169 0.13440 -0.06618 0.12368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00908 -0.01318 0.00445 -0.06983 2 R2 0.00775 -0.00009 -0.00028 -0.00180 3 R3 0.05243 -0.06196 0.00077 0.00662 4 R4 -0.22526 0.43386 0.00110 0.01995 5 R5 0.14222 0.23111 -0.00010 0.02137 6 R6 0.16681 0.14749 -0.00015 0.02335 7 R7 -0.00290 0.00338 0.00048 0.02959 8 R8 -0.04180 0.11701 -0.00013 0.03667 9 R9 0.31765 0.06535 -0.00014 0.03990 10 R10 -0.00276 0.00105 -0.00077 0.04559 11 R11 0.05379 -0.08195 -0.00020 0.04980 12 R12 0.01014 -0.01660 0.00010 0.05189 13 R13 0.00792 -0.00411 -0.00034 0.05282 14 R14 -0.20984 0.45283 -0.00004 0.06421 15 R15 0.07592 0.17401 0.00014 0.06829 16 R16 0.14672 0.14809 0.00017 0.07539 17 R17 0.02087 -0.00756 -0.00005 0.07781 18 R18 0.02443 -0.01464 -0.00066 0.08346 19 R19 0.05313 -0.09968 -0.00035 0.08444 20 R20 0.02225 -0.01379 0.00007 0.08668 21 R21 0.02081 -0.00724 0.00000 0.09153 22 A1 0.00183 0.00653 0.00033 0.09240 23 A2 -0.04870 0.03126 -0.00056 0.09690 24 A3 -0.02979 0.03460 0.00012 0.13171 25 A4 -0.01227 -0.00220 -0.00008 0.15665 26 A5 -0.01423 0.02380 -0.00007 0.15826 27 A6 0.02504 -0.02340 0.00006 0.17266 28 A7 0.02501 -0.02117 -0.00045 0.19776 29 A8 -0.01509 0.02813 0.00023 0.30819 30 A9 -0.01123 -0.00726 0.00034 0.31241 31 A10 -0.04185 0.04219 0.00058 0.32367 32 A11 -0.02867 0.02664 0.00016 0.32627 33 A12 -0.00516 0.00761 0.00064 0.32667 34 A13 -0.03733 -0.01169 0.00016 0.32813 35 A14 -0.02540 0.03798 0.00019 0.33484 36 A15 -0.02628 0.05122 0.00123 0.33541 37 A16 -0.03365 0.04778 0.00014 0.34109 38 A17 -0.02136 0.03940 0.00058 0.34149 39 A18 -0.02740 -0.00248 0.00115 0.36445 40 A19 0.19279 -0.12262 -0.00061 0.41129 41 A20 -0.04900 -0.01337 -0.00156 0.44508 42 A21 0.05762 -0.05391 0.02054 0.54989 43 A22 0.04931 -0.04754 0.000001000.00000 44 A23 0.17400 -0.13023 0.000001000.00000 45 A24 -0.02181 -0.02460 0.000001000.00000 46 A25 0.04014 -0.09657 0.000001000.00000 47 A26 0.18272 -0.08204 0.000001000.00000 48 A27 -0.01855 -0.00733 0.000001000.00000 49 A28 0.02859 -0.00744 0.000001000.00000 50 A29 0.13615 -0.11988 0.000001000.00000 51 A30 0.03482 -0.08603 0.000001000.00000 52 D1 -0.27791 0.21937 0.000001000.00000 53 D2 -0.28480 0.20518 0.000001000.00000 54 D3 -0.05549 0.00741 0.000001000.00000 55 D4 -0.06238 -0.00678 0.000001000.00000 56 D5 0.01247 0.01749 0.000001000.00000 57 D6 0.00303 0.01460 0.000001000.00000 58 D7 0.00198 0.00553 0.000001000.00000 59 D8 -0.00746 0.00265 0.000001000.00000 60 D9 0.28813 -0.21227 0.000001000.00000 61 D10 0.06328 0.01534 0.000001000.00000 62 D11 0.28215 -0.21651 0.000001000.00000 63 D12 0.05730 0.01110 0.000001000.00000 64 D13 0.23191 -0.19895 0.000001000.00000 65 D14 0.00481 0.02714 0.000001000.00000 66 D15 0.00093 -0.00910 0.000001000.00000 67 D16 -0.22617 0.21699 0.000001000.00000 68 D17 -0.02279 0.04642 0.000001000.00000 69 D18 -0.02968 0.03224 0.000001000.00000 70 D19 -0.00344 -0.03220 0.000001000.00000 71 D20 0.02948 -0.01507 0.000001000.00000 72 D21 -0.01834 -0.03245 0.000001000.00000 73 D22 0.03592 -0.05139 0.000001000.00000 74 D23 0.06883 -0.03427 0.000001000.00000 75 D24 0.02101 -0.05165 0.000001000.00000 76 D25 0.00760 -0.03852 0.000001000.00000 77 D26 0.04051 -0.02140 0.000001000.00000 78 D27 -0.00731 -0.03877 0.000001000.00000 79 D28 0.05845 -0.03605 0.000001000.00000 80 D29 0.05246 -0.04028 0.000001000.00000 81 D30 -0.04706 -0.03243 0.000001000.00000 82 D31 -0.07606 -0.03070 0.000001000.00000 83 D32 -0.04823 -0.02913 0.000001000.00000 84 D33 -0.03900 -0.04896 0.000001000.00000 85 D34 -0.06800 -0.04723 0.000001000.00000 86 D35 -0.04017 -0.04566 0.000001000.00000 87 D36 -0.06775 -0.02973 0.000001000.00000 88 D37 -0.09674 -0.02800 0.000001000.00000 89 D38 -0.06892 -0.02643 0.000001000.00000 90 D39 0.03114 0.04108 0.000001000.00000 91 D40 0.20609 -0.09169 0.000001000.00000 92 D41 -0.02101 0.13440 0.000001000.00000 93 D42 0.05696 -0.06618 0.000001000.00000 94 D43 -0.17402 0.12368 0.000001000.00000 RFO step: Lambda0=2.820860878D-04 Lambda=-1.88265348D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.090 Iteration 1 RMS(Cart)= 0.03188836 RMS(Int)= 0.00063195 Iteration 2 RMS(Cart)= 0.00064893 RMS(Int)= 0.00015140 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07739 0.00079 0.00000 -0.00188 -0.00192 2.07547 R2 2.07363 0.00163 0.00000 -0.00235 -0.00235 2.07128 R3 2.58720 0.01189 0.00000 -0.01217 -0.01215 2.57506 R4 4.00871 0.00221 0.00000 0.02965 0.02980 4.03851 R5 4.59013 -0.00010 0.00000 -0.07304 -0.07348 4.51666 R6 4.43104 0.00186 0.00000 0.00621 0.00630 4.43734 R7 2.07910 0.00212 0.00000 -0.00255 -0.00255 2.07654 R8 2.62908 0.01320 0.00000 -0.00533 -0.00522 2.62385 R9 5.25607 0.00054 0.00000 -0.11041 -0.11021 5.14585 R10 2.08109 0.00133 0.00000 -0.00267 -0.00267 2.07842 R11 2.59960 0.00340 0.00000 -0.00227 -0.00228 2.59732 R12 2.07819 0.00004 0.00000 -0.00002 -0.00003 2.07815 R13 2.07603 0.00039 0.00000 -0.00098 -0.00098 2.07504 R14 4.04529 0.00285 0.00000 -0.02334 -0.02350 4.02179 R15 4.52738 0.00014 0.00000 -0.00763 -0.00759 4.51979 R16 4.45253 0.00118 0.00000 -0.00446 -0.00443 4.44810 R17 2.07850 0.00084 0.00000 -0.00330 -0.00330 2.07521 R18 2.07733 0.00035 0.00000 -0.00186 -0.00171 2.07563 R19 2.59472 0.00765 0.00000 -0.00864 -0.00875 2.58598 R20 2.07511 0.00095 0.00000 -0.00028 -0.00030 2.07481 R21 2.07758 0.00082 0.00000 -0.00153 -0.00153 2.07604 A1 2.00419 -0.00037 0.00000 -0.00029 -0.00031 2.00388 A2 2.11948 0.00022 0.00000 0.00326 0.00303 2.12251 A3 2.09326 0.00084 0.00000 0.00479 0.00484 2.09810 A4 2.08665 0.00038 0.00000 0.00029 0.00035 2.08700 A5 2.11864 -0.00028 0.00000 -0.00113 -0.00128 2.11736 A6 2.06405 -0.00012 0.00000 -0.00064 -0.00060 2.06346 A7 2.05991 0.00018 0.00000 0.00006 0.00014 2.06005 A8 2.12469 0.00010 0.00000 -0.00460 -0.00491 2.11978 A9 2.08489 -0.00031 0.00000 0.00152 0.00158 2.08647 A10 2.12311 0.00067 0.00000 -0.00256 -0.00260 2.12051 A11 2.09062 -0.00018 0.00000 0.00495 0.00510 2.09572 A12 2.00519 -0.00010 0.00000 -0.00291 -0.00297 2.00222 A13 2.00540 0.00003 0.00000 0.00964 0.00957 2.01496 A14 2.09279 0.00049 0.00000 0.00707 0.00697 2.09976 A15 2.09834 -0.00008 0.00000 -0.00150 -0.00199 2.09634 A16 2.10434 0.00061 0.00000 -0.00922 -0.00924 2.09510 A17 2.09097 -0.00028 0.00000 0.00653 0.00667 2.09764 A18 2.01190 -0.00015 0.00000 0.00100 0.00093 2.01283 A19 1.52568 -0.00023 0.00000 -0.01022 -0.01022 1.51546 A20 1.77389 0.00104 0.00000 0.00856 0.00870 1.78259 A21 1.74836 -0.00253 0.00000 -0.01799 -0.01817 1.73020 A22 1.75187 -0.00079 0.00000 -0.01217 -0.01257 1.73930 A23 1.51973 -0.00072 0.00000 0.00859 0.00870 1.52843 A24 1.77126 0.00058 0.00000 0.00515 0.00532 1.77659 A25 1.56690 -0.00173 0.00000 0.01216 0.01225 1.57915 A26 1.61189 -0.00124 0.00000 -0.05438 -0.05408 1.55782 A27 1.90912 0.00181 0.00000 0.00805 0.00742 1.91654 A28 1.92700 0.00116 0.00000 -0.01021 -0.01074 1.91626 A29 1.56048 -0.00152 0.00000 0.00714 0.00726 1.56774 A30 1.57457 -0.00022 0.00000 0.00823 0.00847 1.58304 D1 2.72878 0.00132 0.00000 0.04413 0.04422 2.77300 D2 -0.59388 0.00124 0.00000 0.03444 0.03454 -0.55935 D3 -0.01007 -0.00060 0.00000 0.02163 0.02157 0.01150 D4 2.95045 -0.00067 0.00000 0.01194 0.01188 2.96234 D5 -2.94380 -0.00002 0.00000 0.00097 0.00092 -2.94287 D6 0.01965 -0.00021 0.00000 -0.01824 -0.01831 0.00134 D7 0.01899 -0.00005 0.00000 -0.00851 -0.00854 0.01046 D8 2.98243 -0.00024 0.00000 -0.02772 -0.02777 2.95466 D9 0.60591 -0.00070 0.00000 -0.02306 -0.02312 0.58279 D10 -2.93241 0.00041 0.00000 -0.02519 -0.02511 -2.95752 D11 -2.71632 -0.00085 0.00000 -0.04269 -0.04279 -2.75911 D12 0.02855 0.00027 0.00000 -0.04482 -0.04479 -0.01624 D13 -2.65567 -0.00076 0.00000 -0.02936 -0.02947 -2.68514 D14 0.05791 -0.00030 0.00000 -0.03362 -0.03360 0.02431 D15 0.02872 0.00034 0.00000 0.01094 0.01088 0.03961 D16 2.74230 0.00079 0.00000 0.00668 0.00675 2.74905 D17 -1.92757 -0.00048 0.00000 0.02146 0.02137 -1.90621 D18 1.03294 -0.00056 0.00000 0.01177 0.01168 1.04463 D19 -0.96208 0.00011 0.00000 0.01400 0.01403 -0.94805 D20 -2.96769 0.00018 0.00000 0.00462 0.00475 -2.96294 D21 1.16403 0.00032 0.00000 0.02837 0.02845 1.19248 D22 1.04206 -0.00027 0.00000 0.01199 0.01195 1.05401 D23 -0.96355 -0.00021 0.00000 0.00261 0.00266 -0.96089 D24 -3.11502 -0.00006 0.00000 0.02636 0.02637 -3.08865 D25 -3.08246 0.00007 0.00000 0.01357 0.01351 -3.06896 D26 1.19511 0.00014 0.00000 0.00420 0.00422 1.19933 D27 -0.95635 0.00028 0.00000 0.02794 0.02793 -0.92843 D28 -1.01679 0.00051 0.00000 -0.02514 -0.02510 -1.04188 D29 1.94417 0.00036 0.00000 -0.04477 -0.04477 1.89940 D30 0.81621 0.00095 0.00000 0.05783 0.05768 0.87388 D31 -1.32365 0.00068 0.00000 0.06708 0.06702 -1.25663 D32 2.94765 0.00083 0.00000 0.06617 0.06608 3.01373 D33 -1.30698 0.00044 0.00000 0.05950 0.05944 -1.24754 D34 2.83635 0.00017 0.00000 0.06875 0.06879 2.90514 D35 0.82446 0.00032 0.00000 0.06784 0.06784 0.89231 D36 2.97237 0.00067 0.00000 0.06056 0.06045 3.03282 D37 0.83251 0.00040 0.00000 0.06981 0.06980 0.90231 D38 -1.17938 0.00054 0.00000 0.06890 0.06886 -1.11052 D39 0.07849 0.00080 0.00000 -0.05059 -0.05053 0.02796 D40 1.85779 -0.00002 0.00000 -0.05318 -0.05321 1.80458 D41 -1.71182 0.00044 0.00000 -0.05744 -0.05734 -1.76916 D42 1.84822 0.00006 0.00000 -0.02677 -0.02679 1.82143 D43 -1.75057 0.00116 0.00000 0.01353 0.01356 -1.73701 Item Value Threshold Converged? Maximum Force 0.013199 0.000450 NO RMS Force 0.002195 0.000300 NO Maximum Displacement 0.121799 0.001800 NO RMS Displacement 0.031978 0.001200 NO Predicted change in Energy=-2.259942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193722 0.829582 1.206890 2 1 0 0.661561 -0.072166 1.624286 3 1 0 -0.009690 1.621959 1.936370 4 6 0 -0.473213 0.803573 0.018879 5 1 0 -1.208387 1.588220 -0.207699 6 6 0 -0.091973 -0.054331 -1.004130 7 1 0 -0.536575 0.097390 -1.998607 8 6 0 0.971560 -0.913119 -0.861041 9 1 0 1.217303 -1.366471 0.110271 10 1 0 1.362857 -1.454465 -1.732578 11 6 0 2.136306 1.363371 0.493744 12 1 0 2.545607 1.265707 1.508076 13 1 0 1.751670 2.358822 0.233820 14 6 0 2.522230 0.497330 -0.493000 15 1 0 2.483055 0.809789 -1.544812 16 1 0 3.227017 -0.315385 -0.270113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098291 0.000000 3 H 1.096074 1.848793 0.000000 4 C 1.362663 2.152199 2.135739 0.000000 5 H 2.131315 3.099961 2.456633 1.098859 0.000000 6 C 2.398235 2.734356 3.385743 1.388484 2.139779 7 H 3.368182 3.819638 4.252760 2.138448 2.425130 8 C 2.813961 2.641997 3.900638 2.410115 3.381674 9 H 2.659500 2.067925 3.710911 2.752323 3.836049 10 H 3.901823 3.697446 4.980909 3.396688 4.265499 11 C 2.137086 2.348141 2.598718 2.710804 3.424843 12 H 2.410867 2.313664 2.615319 3.397727 4.140093 13 H 2.390113 3.005235 2.558130 2.723068 3.090421 14 C 2.902062 2.875641 3.684731 3.054256 3.897299 15 H 3.579567 3.760168 4.357984 3.344352 4.002571 16 H 3.562775 3.198354 4.370142 3.876504 4.827051 6 7 8 9 10 6 C 0.000000 7 H 1.099852 0.000000 8 C 1.374444 2.142349 0.000000 9 H 2.162824 3.109075 1.099711 0.000000 10 H 2.146519 2.467158 1.098065 1.850682 0.000000 11 C 3.036236 3.867662 2.893869 2.905797 3.673545 12 H 3.874340 4.812654 3.582963 3.262914 4.393185 13 H 3.279458 3.915849 3.537356 3.765450 4.308022 14 C 2.720228 3.432651 2.128238 2.353832 2.586543 15 H 2.769443 3.135540 2.391772 3.012895 2.533169 16 H 3.409198 4.162055 2.406983 2.299657 2.628954 11 12 13 14 15 11 C 0.000000 12 H 1.098152 0.000000 13 H 1.098375 1.857139 0.000000 14 C 1.368440 2.143655 2.141771 0.000000 15 H 2.140653 3.087377 2.469405 1.097940 0.000000 16 H 2.142744 2.475102 3.095478 1.098595 1.855897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.480738 -1.378212 0.514846 2 1 0 0.130867 -1.014275 1.490235 3 1 0 0.441233 -2.466286 0.388703 4 6 0 1.292198 -0.624853 -0.279404 5 1 0 1.898525 -1.113963 -1.054407 6 6 0 1.208715 0.761090 -0.288254 7 1 0 1.746109 1.306259 -1.077984 8 6 0 0.306494 1.430327 0.503715 9 1 0 0.019988 1.050669 1.495248 10 1 0 0.136630 2.505199 0.356933 11 6 0 -1.414807 -0.767003 -0.260055 12 1 0 -1.930067 -1.368852 0.500354 13 1 0 -1.183568 -1.289198 -1.198280 14 6 0 -1.506181 0.598216 -0.238712 15 1 0 -1.385277 1.171758 -1.167101 16 1 0 -2.077374 1.101291 0.553477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4293938 3.8534051 2.4629855 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4561767562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.693D+00 DiagD=T ESCF= 9.030237 Diff= 0.469D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.490996 Diff=-0.554D+01 RMSDP= 0.622D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.099872 Diff=-0.391D+00 RMSDP= 0.287D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.042212 Diff=-0.577D-01 RMSDP= 0.477D-03. It= 5 PL= 0.608D-03 DiagD=F ESCF= 3.055849 Diff= 0.136D-01 RMSDP= 0.285D-03. It= 6 PL= 0.270D-03 DiagD=F ESCF= 3.055390 Diff=-0.460D-03 RMSDP= 0.343D-03. It= 7 PL= 0.751D-04 DiagD=F ESCF= 3.054934 Diff=-0.456D-03 RMSDP= 0.884D-04. It= 8 PL= 0.432D-04 DiagD=F ESCF= 3.055065 Diff= 0.132D-03 RMSDP= 0.658D-04. 3-point extrapolation. It= 9 PL= 0.292D-04 DiagD=F ESCF= 3.055044 Diff=-0.215D-04 RMSDP= 0.138D-03. It= 10 PL= 0.105D-03 DiagD=F ESCF= 3.055028 Diff=-0.159D-04 RMSDP= 0.810D-04. It= 11 PL= 0.356D-04 DiagD=F ESCF= 3.055058 Diff= 0.297D-04 RMSDP= 0.604D-04. It= 12 PL= 0.246D-04 DiagD=F ESCF= 3.055040 Diff=-0.181D-04 RMSDP= 0.139D-03. It= 13 PL= 0.484D-05 DiagD=F ESCF= 3.054981 Diff=-0.585D-04 RMSDP= 0.984D-05. 4-point extrapolation. It= 14 PL= 0.234D-05 DiagD=F ESCF= 3.055018 Diff= 0.365D-04 RMSDP= 0.729D-05. It= 15 PL= 0.250D-05 DiagD=F ESCF= 3.055019 Diff= 0.131D-05 RMSDP= 0.400D-04. It= 16 PL= 0.257D-05 DiagD=F ESCF= 3.055013 Diff=-0.592D-05 RMSDP= 0.561D-05. It= 17 PL= 0.168D-05 DiagD=F ESCF= 3.055017 Diff= 0.422D-05 RMSDP= 0.419D-05. 3-point extrapolation. It= 18 PL= 0.117D-05 DiagD=F ESCF= 3.055017 Diff=-0.871D-07 RMSDP= 0.978D-05. It= 19 PL= 0.454D-05 DiagD=F ESCF= 3.055017 Diff=-0.487D-07 RMSDP= 0.498D-05. It= 20 PL= 0.145D-05 DiagD=F ESCF= 3.055017 Diff= 0.941D-07 RMSDP= 0.372D-05. It= 21 PL= 0.993D-06 DiagD=F ESCF= 3.055017 Diff=-0.685D-07 RMSDP= 0.980D-05. It= 22 PL= 0.378D-06 DiagD=F ESCF= 3.055017 Diff=-0.281D-06 RMSDP= 0.290D-06. It= 23 PL= 0.244D-06 DiagD=F ESCF= 3.055017 Diff= 0.195D-06 RMSDP= 0.212D-06. 3-point extrapolation. It= 24 PL= 0.133D-06 DiagD=F ESCF= 3.055017 Diff=-0.236D-09 RMSDP= 0.390D-06. It= 25 PL= 0.439D-06 DiagD=F ESCF= 3.055017 Diff=-0.237D-09 RMSDP= 0.277D-06. It= 26 PL= 0.171D-06 DiagD=F ESCF= 3.055017 Diff= 0.434D-09 RMSDP= 0.204D-06. It= 27 PL= 0.109D-06 DiagD=F ESCF= 3.055017 Diff=-0.206D-09 RMSDP= 0.421D-06. It= 28 PL= 0.441D-07 DiagD=F ESCF= 3.055017 Diff=-0.558D-09 RMSDP= 0.461D-07. Energy= 0.112272008186 NIter= 29. Dipole moment= -0.215849 -0.011902 0.045082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000925004 -0.001203008 0.017706449 2 1 0.000759142 -0.001568464 0.001795321 3 1 0.000412763 0.001738596 0.001941430 4 6 -0.010725286 0.009719102 -0.000805267 5 1 -0.002780770 0.002038278 -0.000810694 6 6 0.004036674 -0.008746432 -0.014299968 7 1 -0.001256926 -0.000517761 -0.002147521 8 6 -0.002993328 -0.007848297 -0.001593373 9 1 0.000392559 -0.000577278 0.000607793 10 1 0.000734714 -0.000211228 -0.000481956 11 6 0.004333432 0.008065522 0.002894591 12 1 -0.001129628 -0.000429624 0.001958822 13 1 -0.000084345 0.001563504 0.000334775 14 6 0.007680427 0.000239684 -0.004951744 15 1 -0.000549633 -0.000557520 -0.001945514 16 1 0.000245200 -0.001705073 -0.000203142 ------------------------------------------------------------------- Cartesian Forces: Max 0.017706449 RMS 0.004833228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020842391 RMS 0.003373552 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Eigenvalues --- -0.07522 -0.00193 0.00597 0.01958 0.02138 Eigenvalues --- 0.02350 0.02779 0.03639 0.03959 0.04502 Eigenvalues --- 0.04976 0.05191 0.05276 0.06412 0.06901 Eigenvalues --- 0.07562 0.07778 0.08279 0.08495 0.08618 Eigenvalues --- 0.09088 0.09237 0.09690 0.13153 0.15606 Eigenvalues --- 0.15794 0.17339 0.19727 0.30875 0.31229 Eigenvalues --- 0.32487 0.32630 0.32671 0.32892 0.33485 Eigenvalues --- 0.33572 0.34109 0.34157 0.36418 0.41083 Eigenvalues --- 0.44533 0.581941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01264 0.00071 -0.05437 0.42837 0.13363 R6 R7 R8 R9 R10 1 0.07378 0.00790 0.12973 -0.04621 0.00516 R11 R12 R13 R14 R15 1 -0.07515 -0.01521 -0.00257 0.43220 0.12162 R16 R17 R18 R19 R20 1 0.08906 -0.00708 -0.01185 -0.08248 -0.01059 R21 A1 A2 A3 A4 1 -0.00529 0.00450 0.03313 0.03743 -0.00142 A5 A6 A7 A8 A9 1 0.02381 -0.02347 -0.02271 0.02890 -0.00755 A10 A11 A12 A13 A14 1 0.04344 0.02781 0.00629 -0.00944 0.04141 A15 A16 A17 A18 A19 1 0.04655 0.04768 0.04045 -0.00264 -0.15892 A20 A21 A22 A23 A24 1 0.00639 -0.05691 -0.04105 -0.15269 -0.01200 A25 A26 A27 A28 A29 1 -0.07572 -0.13015 0.00103 -0.00996 -0.13949 A30 D1 D2 D3 D4 1 -0.06383 0.25478 0.24557 0.02014 0.01093 D5 D6 D7 D8 D9 1 0.01879 0.00990 0.01195 0.00306 -0.23062 D10 D11 D12 D13 D14 1 -0.00055 -0.24123 -0.01117 -0.18981 0.03544 D15 D16 D17 D18 D19 1 0.02418 0.24942 0.03663 0.02742 -0.04023 D20 D21 D22 D23 D24 1 -0.03118 -0.02765 -0.06895 -0.05990 -0.05637 D25 D26 D27 D28 D29 1 -0.04732 -0.03827 -0.03474 -0.03214 -0.04276 D30 D31 D32 D33 D34 1 -0.03488 -0.02546 -0.02097 -0.05026 -0.04084 D35 D36 D37 D38 D39 1 -0.03635 -0.02399 -0.01456 -0.01008 0.04259 D40 D41 D42 D43 1 -0.11570 0.10954 -0.03151 0.18247 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00858 -0.01264 0.00711 -0.07522 2 R2 0.00683 0.00071 0.00037 -0.00193 3 R3 0.05011 -0.05437 0.00039 0.00597 4 R4 -0.21029 0.42837 -0.00081 0.01958 5 R5 0.16558 0.13363 0.00006 0.02138 6 R6 0.19145 0.07378 -0.00003 0.02350 7 R7 -0.00333 0.00790 -0.00036 0.02779 8 R8 -0.04350 0.12973 0.00022 0.03639 9 R9 0.32458 -0.04621 -0.00051 0.03959 10 R10 -0.00313 0.00516 -0.00078 0.04502 11 R11 0.05186 -0.07515 -0.00023 0.04976 12 R12 0.00990 -0.01521 0.00027 0.05191 13 R13 0.00723 -0.00257 -0.00021 0.05276 14 R14 -0.19621 0.43220 -0.00031 0.06412 15 R15 0.09606 0.12162 -0.00023 0.06901 16 R16 0.16926 0.08906 0.00100 0.07562 17 R17 0.02115 -0.00708 -0.00006 0.07778 18 R18 0.02370 -0.01185 -0.00128 0.08279 19 R19 0.04929 -0.08248 -0.00087 0.08495 20 R20 0.02253 -0.01059 0.00019 0.08618 21 R21 0.02124 -0.00529 0.00034 0.09088 22 A1 0.00322 0.00450 0.00060 0.09237 23 A2 -0.04486 0.03313 -0.00068 0.09690 24 A3 -0.02898 0.03743 0.00021 0.13153 25 A4 -0.01239 -0.00142 -0.00015 0.15606 26 A5 -0.01506 0.02381 -0.00009 0.15794 27 A6 0.02461 -0.02347 0.00020 0.17339 28 A7 0.02475 -0.02271 -0.00073 0.19727 29 A8 -0.01675 0.02890 0.00023 0.30875 30 A9 -0.01099 -0.00755 0.00046 0.31229 31 A10 -0.04161 0.04344 0.00076 0.32487 32 A11 -0.02807 0.02781 0.00014 0.32630 33 A12 -0.00564 0.00629 0.00079 0.32671 34 A13 -0.03576 -0.00944 -0.00004 0.32892 35 A14 -0.02320 0.04141 0.00017 0.33485 36 A15 -0.02032 0.04655 0.00183 0.33572 37 A16 -0.03279 0.04768 0.00015 0.34109 38 A17 -0.01969 0.04045 0.00092 0.34157 39 A18 -0.03041 -0.00264 0.00129 0.36418 40 A19 0.19821 -0.15892 -0.00071 0.41083 41 A20 -0.05586 0.00639 -0.00068 0.44533 42 A21 0.05460 -0.05691 0.03168 0.58194 43 A22 0.04648 -0.04105 0.000001000.00000 44 A23 0.18033 -0.15269 0.000001000.00000 45 A24 -0.02647 -0.01200 0.000001000.00000 46 A25 0.03690 -0.07572 0.000001000.00000 47 A26 0.18415 -0.13015 0.000001000.00000 48 A27 -0.02172 0.00103 0.000001000.00000 49 A28 0.02854 -0.00996 0.000001000.00000 50 A29 0.14088 -0.13949 0.000001000.00000 51 A30 0.02948 -0.06383 0.000001000.00000 52 D1 -0.26821 0.25478 0.000001000.00000 53 D2 -0.28297 0.24557 0.000001000.00000 54 D3 -0.04907 0.02014 0.000001000.00000 55 D4 -0.06383 0.01093 0.000001000.00000 56 D5 0.02015 0.01879 0.000001000.00000 57 D6 0.00177 0.00990 0.000001000.00000 58 D7 0.00174 0.01195 0.000001000.00000 59 D8 -0.01664 0.00306 0.000001000.00000 60 D9 0.28722 -0.23062 0.000001000.00000 61 D10 0.06384 -0.00055 0.000001000.00000 62 D11 0.27250 -0.24123 0.000001000.00000 63 D12 0.04912 -0.01117 0.000001000.00000 64 D13 0.22963 -0.18981 0.000001000.00000 65 D14 0.00326 0.03544 0.000001000.00000 66 D15 0.00304 0.02418 0.000001000.00000 67 D16 -0.22333 0.24942 0.000001000.00000 68 D17 -0.00694 0.03663 0.000001000.00000 69 D18 -0.02169 0.02742 0.000001000.00000 70 D19 -0.01169 -0.04023 0.000001000.00000 71 D20 0.02389 -0.03118 0.000001000.00000 72 D21 -0.02622 -0.02765 0.000001000.00000 73 D22 0.03134 -0.06895 0.000001000.00000 74 D23 0.06692 -0.05990 0.000001000.00000 75 D24 0.01681 -0.05637 0.000001000.00000 76 D25 0.00129 -0.04732 0.000001000.00000 77 D26 0.03687 -0.03827 0.000001000.00000 78 D27 -0.01324 -0.03474 0.000001000.00000 79 D28 0.05210 -0.03214 0.000001000.00000 80 D29 0.03738 -0.04276 0.000001000.00000 81 D30 -0.04022 -0.03488 0.000001000.00000 82 D31 -0.07051 -0.02546 0.000001000.00000 83 D32 -0.04188 -0.02097 0.000001000.00000 84 D33 -0.03179 -0.05026 0.000001000.00000 85 D34 -0.06209 -0.04084 0.000001000.00000 86 D35 -0.03345 -0.03635 0.000001000.00000 87 D36 -0.06264 -0.02399 0.000001000.00000 88 D37 -0.09293 -0.01456 0.000001000.00000 89 D38 -0.06430 -0.01008 0.000001000.00000 90 D39 0.02980 0.04259 0.000001000.00000 91 D40 0.20948 -0.11570 0.000001000.00000 92 D41 -0.01689 0.10954 0.000001000.00000 93 D42 0.04996 -0.03151 0.000001000.00000 94 D43 -0.17664 0.18247 0.000001000.00000 RFO step: Lambda0=6.660296902D-04 Lambda=-2.27569665D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.02536186 RMS(Int)= 0.00046712 Iteration 2 RMS(Cart)= 0.00048587 RMS(Int)= 0.00011045 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07547 0.00127 0.00000 0.00034 0.00036 2.07583 R2 2.07128 0.00247 0.00000 0.00009 0.00009 2.07137 R3 2.57506 0.01768 0.00000 0.00255 0.00254 2.57760 R4 4.03851 0.00312 0.00000 0.02264 0.02280 4.06131 R5 4.51666 0.00043 0.00000 0.08376 0.08378 4.60044 R6 4.43734 0.00245 0.00000 0.08254 0.08249 4.51983 R7 2.07654 0.00348 0.00000 -0.00158 -0.00158 2.07496 R8 2.62385 0.02084 0.00000 -0.00113 -0.00114 2.62271 R9 5.14585 0.00216 0.00000 0.10513 0.10503 5.25088 R10 2.07842 0.00238 0.00000 -0.00190 -0.00190 2.07652 R11 2.59732 0.00456 0.00000 -0.00155 -0.00151 2.59581 R12 2.07815 0.00010 0.00000 -0.00071 -0.00068 2.07747 R13 2.07504 0.00075 0.00000 -0.00070 -0.00070 2.07434 R14 4.02179 0.00487 0.00000 0.01454 0.01458 4.03637 R15 4.51979 0.00058 0.00000 0.06170 0.06168 4.58148 R16 4.44810 0.00178 0.00000 0.06195 0.06188 4.50998 R17 2.07521 0.00143 0.00000 -0.00008 -0.00008 2.07513 R18 2.07563 0.00071 0.00000 -0.00086 -0.00085 2.07478 R19 2.58598 0.01215 0.00000 -0.00441 -0.00440 2.58158 R20 2.07481 0.00146 0.00000 -0.00113 -0.00112 2.07369 R21 2.07604 0.00138 0.00000 -0.00065 -0.00065 2.07540 A1 2.00388 -0.00059 0.00000 0.00074 0.00084 2.00472 A2 2.12251 0.00033 0.00000 -0.00316 -0.00324 2.11926 A3 2.09810 0.00114 0.00000 -0.00138 -0.00146 2.09664 A4 2.08700 0.00046 0.00000 -0.00001 0.00003 2.08704 A5 2.11736 -0.00017 0.00000 -0.00239 -0.00256 2.11481 A6 2.06346 -0.00027 0.00000 0.00068 0.00073 2.06419 A7 2.06005 0.00029 0.00000 0.00300 0.00300 2.06305 A8 2.11978 0.00013 0.00000 -0.00368 -0.00373 2.11605 A9 2.08647 -0.00043 0.00000 0.00067 0.00071 2.08718 A10 2.12051 0.00093 0.00000 -0.00065 -0.00050 2.12002 A11 2.09572 -0.00023 0.00000 0.00007 -0.00012 2.09560 A12 2.00222 -0.00012 0.00000 0.00153 0.00158 2.00380 A13 2.01496 -0.00019 0.00000 -0.00223 -0.00203 2.01293 A14 2.09976 0.00075 0.00000 -0.00401 -0.00409 2.09566 A15 2.09634 -0.00012 0.00000 0.00195 0.00176 2.09810 A16 2.09510 0.00102 0.00000 -0.00208 -0.00207 2.09303 A17 2.09764 -0.00033 0.00000 0.00038 0.00017 2.09782 A18 2.01283 -0.00038 0.00000 0.00338 0.00358 2.01641 A19 1.51546 -0.00045 0.00000 0.03307 0.03312 1.54859 A20 1.78259 0.00149 0.00000 -0.01399 -0.01398 1.76861 A21 1.73020 -0.00339 0.00000 -0.00733 -0.00741 1.72278 A22 1.73930 -0.00101 0.00000 -0.01707 -0.01736 1.72195 A23 1.52843 -0.00137 0.00000 0.02631 0.02637 1.55480 A24 1.77659 0.00094 0.00000 -0.01000 -0.00987 1.76671 A25 1.57915 -0.00256 0.00000 -0.02229 -0.02230 1.55685 A26 1.55782 -0.00143 0.00000 0.03451 0.03464 1.59246 A27 1.91654 0.00265 0.00000 -0.00123 -0.00158 1.91496 A28 1.91626 0.00193 0.00000 -0.00383 -0.00419 1.91207 A29 1.56774 -0.00239 0.00000 0.02670 0.02681 1.59455 A30 1.58304 -0.00051 0.00000 -0.02598 -0.02585 1.55719 D1 2.77300 0.00142 0.00000 -0.01382 -0.01381 2.75920 D2 -0.55935 0.00147 0.00000 -0.02435 -0.02441 -0.58375 D3 0.01150 -0.00121 0.00000 -0.00219 -0.00216 0.00934 D4 2.96234 -0.00116 0.00000 -0.01271 -0.01276 2.94957 D5 -2.94287 -0.00006 0.00000 -0.00322 -0.00310 -2.94597 D6 0.00134 -0.00013 0.00000 -0.00318 -0.00313 -0.00180 D7 0.01046 0.00007 0.00000 -0.01367 -0.01363 -0.00317 D8 2.95466 0.00000 0.00000 -0.01363 -0.01366 2.94100 D9 0.58279 -0.00078 0.00000 -0.00079 -0.00070 0.58209 D10 -2.95752 0.00091 0.00000 0.00237 0.00249 -2.95503 D11 -2.75911 -0.00077 0.00000 -0.00050 -0.00049 -2.75961 D12 -0.01624 0.00092 0.00000 0.00266 0.00270 -0.01354 D13 -2.68514 -0.00092 0.00000 -0.04179 -0.04185 -2.72698 D14 0.02431 -0.00020 0.00000 -0.03653 -0.03651 -0.01220 D15 0.03961 0.00024 0.00000 -0.05413 -0.05416 -0.01456 D16 2.74905 0.00095 0.00000 -0.04887 -0.04882 2.70023 D17 -1.90621 -0.00116 0.00000 0.02035 0.02032 -1.88588 D18 1.04463 -0.00111 0.00000 0.00983 0.00972 1.05435 D19 -0.94805 0.00032 0.00000 0.03941 0.03936 -0.90869 D20 -2.96294 0.00050 0.00000 0.04131 0.04150 -2.92144 D21 1.19248 0.00067 0.00000 0.02509 0.02512 1.21760 D22 1.05401 -0.00031 0.00000 0.04663 0.04645 1.10046 D23 -0.96089 -0.00014 0.00000 0.04852 0.04860 -0.91229 D24 -3.08865 0.00003 0.00000 0.03230 0.03222 -3.05643 D25 -3.06896 0.00017 0.00000 0.03775 0.03771 -3.03125 D26 1.19933 0.00034 0.00000 0.03964 0.03986 1.23919 D27 -0.92843 0.00051 0.00000 0.02342 0.02348 -0.90495 D28 -1.04188 0.00129 0.00000 -0.02134 -0.02114 -1.06303 D29 1.89940 0.00130 0.00000 -0.02105 -0.02093 1.87846 D30 0.87388 0.00088 0.00000 0.04821 0.04814 0.92202 D31 -1.25663 0.00036 0.00000 0.04002 0.03987 -1.21676 D32 3.01373 0.00076 0.00000 0.03638 0.03647 3.05020 D33 -1.24754 0.00022 0.00000 0.04524 0.04526 -1.20228 D34 2.90514 -0.00030 0.00000 0.03705 0.03699 2.94213 D35 0.89231 0.00011 0.00000 0.03341 0.03358 0.92589 D36 3.03282 0.00058 0.00000 0.03863 0.03870 3.07152 D37 0.90231 0.00006 0.00000 0.03044 0.03043 0.93274 D38 -1.11052 0.00047 0.00000 0.02680 0.02702 -1.08349 D39 0.02796 0.00136 0.00000 -0.04072 -0.04062 -0.01265 D40 1.80458 0.00014 0.00000 -0.01080 -0.01077 1.79381 D41 -1.76916 0.00086 0.00000 -0.00554 -0.00543 -1.77459 D42 1.82143 0.00030 0.00000 -0.07171 -0.07169 1.74974 D43 -1.73701 0.00145 0.00000 -0.08405 -0.08401 -1.82102 Item Value Threshold Converged? Maximum Force 0.020842 0.000450 NO RMS Force 0.003374 0.000300 NO Maximum Displacement 0.089723 0.001800 NO RMS Displacement 0.025468 0.001200 NO Predicted change in Energy=-4.855549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187683 0.824340 1.208108 2 1 0 0.625278 -0.086307 1.639268 3 1 0 -0.007747 1.627284 1.928224 4 6 0 -0.471216 0.800225 0.014045 5 1 0 -1.191080 1.594474 -0.223905 6 6 0 -0.086132 -0.063756 -1.001563 7 1 0 -0.520710 0.082221 -2.000210 8 6 0 0.973017 -0.923764 -0.841917 9 1 0 1.207818 -1.369875 0.135030 10 1 0 1.372749 -1.470330 -1.705870 11 6 0 2.140174 1.365695 0.491465 12 1 0 2.535418 1.222262 1.505889 13 1 0 1.799149 2.383256 0.259693 14 6 0 2.512895 0.519773 -0.514396 15 1 0 2.458486 0.853248 -1.558430 16 1 0 3.217268 -0.298938 -0.315075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098484 0.000000 3 H 1.096120 1.849489 0.000000 4 C 1.364007 2.151647 2.136097 0.000000 5 H 2.131843 3.097676 2.456219 1.098024 0.000000 6 C 2.397151 2.735069 3.383698 1.387881 2.139016 7 H 3.368363 3.819358 4.252405 2.138973 2.427254 8 C 2.806282 2.641691 3.891455 2.406370 3.377392 9 H 2.647027 2.061463 3.698122 2.746475 3.830263 10 H 3.893733 3.696509 4.970676 3.393189 4.261744 11 C 2.149154 2.391793 2.597358 2.714229 3.414871 12 H 2.399765 2.319220 2.609617 3.382833 4.125229 13 H 2.434446 3.062669 2.573007 2.778648 3.130098 14 C 2.909706 2.927234 3.680573 3.043488 3.867661 15 H 3.579261 3.803773 4.340299 3.325454 3.955971 16 H 3.572145 3.253164 4.375322 3.862822 4.798630 6 7 8 9 10 6 C 0.000000 7 H 1.098847 0.000000 8 C 1.373644 2.141231 0.000000 9 H 2.161504 3.107353 1.099350 0.000000 10 H 2.145421 2.466219 1.097695 1.851001 0.000000 11 C 3.037911 3.864719 2.895131 2.911989 3.668823 12 H 3.848855 4.788773 3.543828 3.218844 4.349396 13 H 3.336603 3.972867 3.582236 3.801474 4.346881 14 C 2.707911 3.406150 2.135952 2.386577 2.584580 15 H 2.761536 3.108901 2.424414 3.061740 2.568965 16 H 3.382164 4.117942 2.388437 2.321075 2.590120 11 12 13 14 15 11 C 0.000000 12 H 1.098111 0.000000 13 H 1.097927 1.855533 0.000000 14 C 1.366112 2.139054 2.140378 0.000000 15 H 2.136818 3.087416 2.466013 1.097347 0.000000 16 H 2.140477 2.468781 3.087974 1.098252 1.857206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.477532 -1.383075 0.514047 2 1 0 0.174804 -1.025593 1.507641 3 1 0 0.414645 -2.468643 0.375964 4 6 0 1.279606 -0.635078 -0.296935 5 1 0 1.854055 -1.126260 -1.093431 6 6 0 1.209132 0.751012 -0.296366 7 1 0 1.734074 1.298027 -1.091774 8 6 0 0.328287 1.419231 0.518798 9 1 0 0.059353 1.032630 1.512169 10 1 0 0.161167 2.495561 0.382713 11 6 0 -1.431658 -0.749739 -0.242747 12 1 0 -1.920962 -1.319018 0.558722 13 1 0 -1.270033 -1.300326 -1.178789 14 6 0 -1.494958 0.614887 -0.250034 15 1 0 -1.370298 1.163612 -1.192123 16 1 0 -2.044458 1.146588 0.538320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4206256 3.8442749 2.4711426 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4140090343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.861715 Diff= 0.453D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.450779 Diff=-0.541D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.087950 Diff=-0.363D+00 RMSDP= 0.251D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.040823 Diff=-0.471D-01 RMSDP= 0.329D-03. It= 5 PL= 0.553D-03 DiagD=F ESCF= 3.052796 Diff= 0.120D-01 RMSDP= 0.198D-03. It= 6 PL= 0.270D-03 DiagD=F ESCF= 3.052578 Diff=-0.218D-03 RMSDP= 0.241D-03. It= 7 PL= 0.751D-04 DiagD=F ESCF= 3.052354 Diff=-0.224D-03 RMSDP= 0.643D-04. It= 8 PL= 0.419D-04 DiagD=F ESCF= 3.052416 Diff= 0.617D-04 RMSDP= 0.477D-04. 3-point extrapolation. It= 9 PL= 0.250D-04 DiagD=F ESCF= 3.052405 Diff=-0.112D-04 RMSDP= 0.902D-04. It= 10 PL= 0.830D-04 DiagD=F ESCF= 3.052393 Diff=-0.113D-04 RMSDP= 0.613D-04. It= 11 PL= 0.315D-04 DiagD=F ESCF= 3.052414 Diff= 0.204D-04 RMSDP= 0.455D-04. It= 12 PL= 0.196D-04 DiagD=F ESCF= 3.052403 Diff=-0.103D-04 RMSDP= 0.945D-04. It= 13 PL= 0.369D-05 DiagD=F ESCF= 3.052375 Diff=-0.279D-04 RMSDP= 0.965D-05. 4-point extrapolation. It= 14 PL= 0.273D-05 DiagD=F ESCF= 3.052391 Diff= 0.158D-04 RMSDP= 0.718D-05. It= 15 PL= 0.381D-05 DiagD=F ESCF= 3.052392 Diff= 0.314D-06 RMSDP= 0.342D-04. It= 16 PL= 0.201D-05 DiagD=F ESCF= 3.052387 Diff=-0.412D-05 RMSDP= 0.504D-05. It= 17 PL= 0.152D-05 DiagD=F ESCF= 3.052391 Diff= 0.339D-05 RMSDP= 0.375D-05. 3-point extrapolation. It= 18 PL= 0.110D-05 DiagD=F ESCF= 3.052391 Diff=-0.697D-07 RMSDP= 0.898D-05. It= 19 PL= 0.428D-05 DiagD=F ESCF= 3.052391 Diff=-0.366D-07 RMSDP= 0.444D-05. It= 20 PL= 0.130D-05 DiagD=F ESCF= 3.052391 Diff= 0.711D-07 RMSDP= 0.330D-05. It= 21 PL= 0.942D-06 DiagD=F ESCF= 3.052391 Diff=-0.540D-07 RMSDP= 0.882D-05. It= 22 PL= 0.240D-06 DiagD=F ESCF= 3.052391 Diff=-0.226D-06 RMSDP= 0.202D-06. It= 23 PL= 0.167D-06 DiagD=F ESCF= 3.052391 Diff= 0.159D-06 RMSDP= 0.150D-06. 3-point extrapolation. It= 24 PL= 0.864D-07 DiagD=F ESCF= 3.052391 Diff=-0.131D-09 RMSDP= 0.245D-06. It= 25 PL= 0.290D-06 DiagD=F ESCF= 3.052391 Diff=-0.184D-09 RMSDP= 0.211D-06. It= 26 PL= 0.124D-06 DiagD=F ESCF= 3.052391 Diff= 0.318D-09 RMSDP= 0.155D-06. It= 27 PL= 0.805D-07 DiagD=F ESCF= 3.052391 Diff=-0.121D-09 RMSDP= 0.295D-06. It= 28 PL= 0.187D-07 DiagD=F ESCF= 3.052391 Diff=-0.271D-09 RMSDP= 0.402D-07. Energy= 0.112175489359 NIter= 29. Dipole moment= -0.211946 -0.005480 0.052633 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001517720 -0.000011118 0.015650058 2 1 0.002376868 -0.000407021 0.001021517 3 1 0.000346047 0.001580429 0.002037200 4 6 -0.009269073 0.011216318 0.002115146 5 1 -0.003187031 0.002391940 -0.000920427 6 6 0.004201468 -0.010302944 -0.014571246 7 1 -0.001484131 -0.000242960 -0.002703268 8 6 -0.003500989 -0.008051211 -0.003123397 9 1 0.001485338 0.000214501 0.000586511 10 1 0.000774011 -0.000561714 -0.000619269 11 6 0.005311024 0.007470878 0.005332494 12 1 -0.000647787 0.000027244 0.002233319 13 1 -0.002566737 0.000657503 0.000683400 14 6 0.008201844 -0.000731495 -0.004954060 15 1 -0.000849272 -0.001125665 -0.002345672 16 1 0.000326140 -0.002124686 -0.000422304 ------------------------------------------------------------------- Cartesian Forces: Max 0.015650058 RMS 0.004916357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023084336 RMS 0.003584766 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.09857 0.00312 0.00642 0.01939 0.02140 Eigenvalues --- 0.02363 0.02779 0.03686 0.03993 0.04532 Eigenvalues --- 0.05080 0.05268 0.05337 0.06421 0.06873 Eigenvalues --- 0.07579 0.07786 0.08289 0.08480 0.08554 Eigenvalues --- 0.09060 0.09196 0.09602 0.13093 0.15577 Eigenvalues --- 0.15783 0.17397 0.19689 0.30693 0.31092 Eigenvalues --- 0.32397 0.32630 0.32671 0.32795 0.33486 Eigenvalues --- 0.33614 0.34109 0.34177 0.36487 0.41111 Eigenvalues --- 0.44492 0.617321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01396 0.00137 -0.06138 0.43124 0.19766 R6 R7 R8 R9 R10 1 0.08814 0.01179 0.14970 0.06679 0.00968 R11 R12 R13 R14 R15 1 -0.07114 -0.01504 -0.00035 0.45373 0.15675 R16 R17 R18 R19 R20 1 0.10855 -0.00207 -0.00965 -0.06708 -0.00927 R21 A1 A2 A3 A4 1 -0.00259 0.00573 0.03680 0.03165 -0.00595 A5 A6 A7 A8 A9 1 0.02862 -0.02627 -0.02936 0.03640 -0.01072 A10 A11 A12 A13 A14 1 0.04580 0.02551 0.00699 -0.01511 0.03919 A15 A16 A17 A18 A19 1 0.04746 0.04924 0.04069 -0.00450 -0.15488 A20 A21 A22 A23 A24 1 -0.00226 -0.04326 -0.03988 -0.15463 -0.01417 A25 A26 A27 A28 A29 1 -0.08329 -0.09978 0.00031 -0.00141 -0.13331 A30 D1 D2 D3 D4 1 -0.08114 0.24453 0.22058 0.02061 -0.00334 D5 D6 D7 D8 D9 1 0.03475 0.01209 0.01328 -0.00938 -0.21621 D10 D11 D12 D13 D14 1 0.01796 -0.24115 -0.00698 -0.19588 0.03119 D15 D16 D17 D18 D19 1 -0.00889 0.21818 0.04077 0.01682 -0.01362 D20 D21 D22 D23 D24 1 0.00242 -0.00556 -0.04060 -0.02456 -0.03254 D25 D26 D27 D28 D29 1 -0.02225 -0.00621 -0.01419 -0.01650 -0.04144 D30 D31 D32 D33 D34 1 -0.04165 -0.03685 -0.03123 -0.05895 -0.05415 D35 D36 D37 D38 D39 1 -0.04853 -0.03229 -0.02749 -0.02187 0.03332 D40 D41 D42 D43 1 -0.11066 0.11641 -0.05190 0.13508 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00935 -0.01396 0.00936 -0.09857 2 R2 0.00727 0.00137 -0.00041 0.00312 3 R3 0.05162 -0.06138 -0.00038 0.00642 4 R4 -0.21423 0.43124 -0.00021 0.01939 5 R5 0.15584 0.19766 0.00008 0.02140 6 R6 0.18306 0.08814 0.00012 0.02363 7 R7 -0.00332 0.01179 -0.00087 0.02779 8 R8 -0.04302 0.14970 0.00040 0.03686 9 R9 0.32425 0.06679 -0.00046 0.03993 10 R10 -0.00318 0.00968 -0.00043 0.04532 11 R11 0.05223 -0.07114 -0.00003 0.05080 12 R12 0.01052 -0.01504 -0.00008 0.05268 13 R13 0.00752 -0.00035 0.00012 0.05337 14 R14 -0.20178 0.45373 -0.00032 0.06421 15 R15 0.08862 0.15675 -0.00064 0.06873 16 R16 0.16003 0.10855 0.00115 0.07579 17 R17 0.02084 -0.00207 0.00003 0.07786 18 R18 0.02410 -0.00965 -0.00057 0.08289 19 R19 0.05098 -0.06708 -0.00028 0.08480 20 R20 0.02258 -0.00927 -0.00167 0.08554 21 R21 0.02086 -0.00259 -0.00032 0.09060 22 A1 0.00289 0.00573 0.00104 0.09196 23 A2 -0.04695 0.03680 0.00077 0.09602 24 A3 -0.03011 0.03165 0.00038 0.13093 25 A4 -0.01313 -0.00595 -0.00002 0.15577 26 A5 -0.01325 0.02862 -0.00001 0.15783 27 A6 0.02396 -0.02627 0.00016 0.17397 28 A7 0.02461 -0.02936 -0.00033 0.19689 29 A8 -0.01528 0.03640 0.00007 0.30693 30 A9 -0.01155 -0.01072 0.00025 0.31092 31 A10 -0.04148 0.04580 0.00091 0.32397 32 A11 -0.02825 0.02551 0.00030 0.32630 33 A12 -0.00557 0.00699 0.00064 0.32671 34 A13 -0.03460 -0.01511 -0.00008 0.32795 35 A14 -0.02485 0.03919 0.00014 0.33486 36 A15 -0.02337 0.04746 0.00190 0.33614 37 A16 -0.03472 0.04924 0.00009 0.34109 38 A17 -0.01971 0.04069 0.00119 0.34177 39 A18 -0.02798 -0.00450 0.00202 0.36487 40 A19 0.19802 -0.15488 0.00059 0.41111 41 A20 -0.05309 -0.00226 -0.00034 0.44492 42 A21 0.05508 -0.04326 0.03318 0.61732 43 A22 0.04659 -0.03988 0.000001000.00000 44 A23 0.17990 -0.15463 0.000001000.00000 45 A24 -0.02537 -0.01417 0.000001000.00000 46 A25 0.03732 -0.08329 0.000001000.00000 47 A26 0.18334 -0.09978 0.000001000.00000 48 A27 -0.01914 0.00031 0.000001000.00000 49 A28 0.02901 -0.00141 0.000001000.00000 50 A29 0.14119 -0.13331 0.000001000.00000 51 A30 0.02963 -0.08114 0.000001000.00000 52 D1 -0.27389 0.24453 0.000001000.00000 53 D2 -0.28513 0.22058 0.000001000.00000 54 D3 -0.05190 0.02061 0.000001000.00000 55 D4 -0.06314 -0.00334 0.000001000.00000 56 D5 0.01534 0.03475 0.000001000.00000 57 D6 0.00139 0.01209 0.000001000.00000 58 D7 0.00015 0.01328 0.000001000.00000 59 D8 -0.01379 -0.00938 0.000001000.00000 60 D9 0.28696 -0.21621 0.000001000.00000 61 D10 0.06199 0.01796 0.000001000.00000 62 D11 0.27682 -0.24115 0.000001000.00000 63 D12 0.05186 -0.00698 0.000001000.00000 64 D13 0.22638 -0.19588 0.000001000.00000 65 D14 -0.00041 0.03119 0.000001000.00000 66 D15 -0.00259 -0.00889 0.000001000.00000 67 D16 -0.22938 0.21818 0.000001000.00000 68 D17 -0.01349 0.04077 0.000001000.00000 69 D18 -0.02473 0.01682 0.000001000.00000 70 D19 -0.00336 -0.01362 0.000001000.00000 71 D20 0.03155 0.00242 0.000001000.00000 72 D21 -0.01878 -0.00556 0.000001000.00000 73 D22 0.03768 -0.04060 0.000001000.00000 74 D23 0.07259 -0.02456 0.000001000.00000 75 D24 0.02226 -0.03254 0.000001000.00000 76 D25 0.00757 -0.02225 0.000001000.00000 77 D26 0.04248 -0.00621 0.000001000.00000 78 D27 -0.00784 -0.01419 0.000001000.00000 79 D28 0.05215 -0.01650 0.000001000.00000 80 D29 0.04202 -0.04144 0.000001000.00000 81 D30 -0.03676 -0.04165 0.000001000.00000 82 D31 -0.06790 -0.03685 0.000001000.00000 83 D32 -0.03997 -0.03123 0.000001000.00000 84 D33 -0.02863 -0.05895 0.000001000.00000 85 D34 -0.05977 -0.05415 0.000001000.00000 86 D35 -0.03184 -0.04853 0.000001000.00000 87 D36 -0.05911 -0.03229 0.000001000.00000 88 D37 -0.09024 -0.02749 0.000001000.00000 89 D38 -0.06231 -0.02187 0.000001000.00000 90 D39 0.02430 0.03332 0.000001000.00000 91 D40 0.20420 -0.11066 0.000001000.00000 92 D41 -0.02259 0.11641 0.000001000.00000 93 D42 0.04647 -0.05190 0.000001000.00000 94 D43 -0.18249 0.13508 0.000001000.00000 RFO step: Lambda0=8.804673728D-04 Lambda=-1.98266265D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01453381 RMS(Int)= 0.00011444 Iteration 2 RMS(Cart)= 0.00011357 RMS(Int)= 0.00003751 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07583 0.00116 0.00000 0.00414 0.00413 2.07997 R2 2.07137 0.00243 0.00000 0.00470 0.00470 2.07607 R3 2.57760 0.01603 0.00000 0.03232 0.03226 2.60986 R4 4.06131 0.00383 0.00000 -0.04667 -0.04674 4.01457 R5 4.60044 -0.00043 0.00000 -0.03950 -0.03948 4.56096 R6 4.51983 0.00120 0.00000 -0.03289 -0.03287 4.48696 R7 2.07496 0.00402 0.00000 0.00716 0.00716 2.08212 R8 2.62271 0.02308 0.00000 0.01797 0.01797 2.64069 R9 5.25088 0.00161 0.00000 -0.01645 -0.01641 5.23447 R10 2.07652 0.00301 0.00000 0.00569 0.00569 2.08221 R11 2.59581 0.00515 0.00000 0.01586 0.01590 2.61171 R12 2.07747 0.00028 0.00000 0.00274 0.00272 2.08019 R13 2.07434 0.00105 0.00000 0.00242 0.00242 2.07676 R14 4.03637 0.00533 0.00000 -0.03417 -0.03420 4.00217 R15 4.58148 0.00037 0.00000 -0.03437 -0.03437 4.54711 R16 4.50998 0.00106 0.00000 -0.02821 -0.02818 4.48180 R17 2.07513 0.00183 0.00000 0.00401 0.00401 2.07914 R18 2.07478 0.00105 0.00000 0.00342 0.00340 2.07818 R19 2.58158 0.01434 0.00000 0.03231 0.03231 2.61389 R20 2.07369 0.00176 0.00000 0.00453 0.00453 2.07821 R21 2.07540 0.00172 0.00000 0.00389 0.00389 2.07929 A1 2.00472 -0.00062 0.00000 -0.00191 -0.00196 2.00276 A2 2.11926 0.00059 0.00000 -0.00278 -0.00285 2.11641 A3 2.09664 0.00105 0.00000 -0.00160 -0.00163 2.09500 A4 2.08704 0.00028 0.00000 0.00091 0.00091 2.08795 A5 2.11481 0.00019 0.00000 0.00009 -0.00002 2.11479 A6 2.06419 -0.00044 0.00000 0.00177 0.00177 2.06596 A7 2.06305 0.00004 0.00000 0.00293 0.00290 2.06594 A8 2.11605 0.00030 0.00000 -0.00137 -0.00139 2.11466 A9 2.08718 -0.00036 0.00000 0.00078 0.00075 2.08793 A10 2.12002 0.00084 0.00000 -0.00409 -0.00411 2.11590 A11 2.09560 0.00003 0.00000 -0.00151 -0.00163 2.09397 A12 2.00380 -0.00021 0.00000 -0.00140 -0.00144 2.00235 A13 2.01293 -0.00028 0.00000 -0.00065 -0.00068 2.01224 A14 2.09566 0.00096 0.00000 -0.00106 -0.00109 2.09457 A15 2.09810 -0.00006 0.00000 -0.00410 -0.00413 2.09397 A16 2.09303 0.00095 0.00000 0.00024 0.00023 2.09326 A17 2.09782 0.00010 0.00000 -0.00411 -0.00424 2.09358 A18 2.01641 -0.00062 0.00000 -0.00358 -0.00362 2.01279 A19 1.54859 -0.00146 0.00000 0.00362 0.00363 1.55222 A20 1.76861 0.00162 0.00000 0.00624 0.00627 1.77488 A21 1.72278 -0.00286 0.00000 0.00667 0.00662 1.72940 A22 1.72195 -0.00091 0.00000 0.01069 0.01065 1.73260 A23 1.55480 -0.00204 0.00000 0.00048 0.00050 1.55530 A24 1.76671 0.00124 0.00000 0.00673 0.00675 1.77346 A25 1.55685 -0.00201 0.00000 0.01104 0.01101 1.56785 A26 1.59246 -0.00237 0.00000 0.00030 0.00032 1.59278 A27 1.91496 0.00259 0.00000 0.00300 0.00299 1.91795 A28 1.91207 0.00206 0.00000 0.00631 0.00627 1.91834 A29 1.59455 -0.00285 0.00000 -0.00330 -0.00332 1.59123 A30 1.55719 -0.00054 0.00000 0.01464 0.01471 1.57190 D1 2.75920 0.00178 0.00000 -0.03314 -0.03311 2.72609 D2 -0.58375 0.00194 0.00000 -0.01684 -0.01681 -0.60056 D3 0.00934 -0.00118 0.00000 -0.01382 -0.01384 -0.00450 D4 2.94957 -0.00102 0.00000 0.00248 0.00246 2.95203 D5 -2.94597 -0.00004 0.00000 -0.01239 -0.01240 -2.95837 D6 -0.00180 -0.00018 0.00000 0.00121 0.00120 -0.00059 D7 -0.00317 0.00019 0.00000 0.00361 0.00361 0.00044 D8 2.94100 0.00006 0.00000 0.01722 0.01721 2.95821 D9 0.58209 -0.00104 0.00000 0.02207 0.02204 0.60414 D10 -2.95503 0.00089 0.00000 0.00097 0.00100 -2.95403 D11 -2.75961 -0.00113 0.00000 0.03609 0.03605 -2.72356 D12 -0.01354 0.00079 0.00000 0.01499 0.01501 0.00147 D13 -2.72698 -0.00100 0.00000 0.02996 0.02994 -2.69704 D14 -0.01220 -0.00002 0.00000 0.00920 0.00921 -0.00299 D15 -0.01456 0.00059 0.00000 0.01435 0.01437 -0.00019 D16 2.70023 0.00157 0.00000 -0.00641 -0.00636 2.69387 D17 -1.88588 -0.00162 0.00000 -0.02523 -0.02525 -1.91114 D18 1.05435 -0.00146 0.00000 -0.00893 -0.00895 1.04540 D19 -0.90869 0.00025 0.00000 -0.00967 -0.00967 -0.91836 D20 -2.92144 0.00055 0.00000 -0.00921 -0.00921 -2.93065 D21 1.21760 0.00100 0.00000 -0.00564 -0.00560 1.21200 D22 1.10046 -0.00058 0.00000 -0.01043 -0.01044 1.09002 D23 -0.91229 -0.00027 0.00000 -0.00997 -0.00998 -0.92227 D24 -3.05643 0.00017 0.00000 -0.00640 -0.00637 -3.06280 D25 -3.03125 0.00009 0.00000 -0.00791 -0.00788 -3.03913 D26 1.23919 0.00039 0.00000 -0.00745 -0.00742 1.23177 D27 -0.90495 0.00083 0.00000 -0.00387 -0.00381 -0.90876 D28 -1.06303 0.00179 0.00000 0.01563 0.01566 -1.04737 D29 1.87846 0.00170 0.00000 0.02965 0.02966 1.90813 D30 0.92202 0.00023 0.00000 -0.01650 -0.01652 0.90550 D31 -1.21676 -0.00009 0.00000 -0.01692 -0.01691 -1.23367 D32 3.05020 0.00053 0.00000 -0.01364 -0.01360 3.03660 D33 -1.20228 -0.00021 0.00000 -0.01324 -0.01327 -1.21555 D34 2.94213 -0.00053 0.00000 -0.01366 -0.01366 2.92847 D35 0.92589 0.00010 0.00000 -0.01038 -0.01034 0.91555 D36 3.07152 0.00034 0.00000 -0.01242 -0.01242 3.05910 D37 0.93274 0.00002 0.00000 -0.01284 -0.01281 0.91993 D38 -1.08349 0.00064 0.00000 -0.00956 -0.00949 -1.09299 D39 -0.01265 0.00106 0.00000 0.01446 0.01452 0.00186 D40 1.79381 -0.00066 0.00000 0.01469 0.01470 1.80851 D41 -1.77459 0.00032 0.00000 -0.00607 -0.00602 -1.78062 D42 1.74974 0.00071 0.00000 0.02973 0.02975 1.77949 D43 -1.82102 0.00231 0.00000 0.01412 0.01418 -1.80683 Item Value Threshold Converged? Maximum Force 0.023084 0.000450 NO RMS Force 0.003585 0.000300 NO Maximum Displacement 0.047240 0.001800 NO RMS Displacement 0.014489 0.001200 NO Predicted change in Energy=-5.609430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201022 0.836997 1.215285 2 1 0 0.634277 -0.076652 1.650039 3 1 0 0.002475 1.640625 1.937574 4 6 0 -0.475200 0.806905 0.011458 5 1 0 -1.216078 1.589812 -0.216896 6 6 0 -0.089553 -0.061487 -1.013175 7 1 0 -0.541172 0.070990 -2.009459 8 6 0 0.982410 -0.919837 -0.857557 9 1 0 1.210340 -1.377458 0.117312 10 1 0 1.380257 -1.464400 -1.725266 11 6 0 2.131276 1.365721 0.502733 12 1 0 2.537527 1.236517 1.517020 13 1 0 1.789599 2.382309 0.259413 14 6 0 2.511574 0.503565 -0.509853 15 1 0 2.471600 0.835842 -1.557436 16 1 0 3.222697 -0.309641 -0.300835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100670 0.000000 3 H 1.098608 1.852266 0.000000 4 C 1.381079 2.167155 2.152484 0.000000 5 H 2.150824 3.112292 2.475721 1.101812 0.000000 6 C 2.420277 2.759868 3.407723 1.397391 2.151722 7 H 3.396555 3.846479 4.282333 2.151750 2.444504 8 C 2.827315 2.668370 3.915226 2.421043 3.397372 9 H 2.669846 2.091219 3.725737 2.761103 3.847583 10 H 3.915848 3.724919 4.995584 3.408483 4.283030 11 C 2.124420 2.374397 2.581886 2.710598 3.431161 12 H 2.389543 2.316132 2.601280 3.395262 4.149799 13 H 2.413557 3.052064 2.561275 2.769962 3.144681 14 C 2.902745 2.919937 3.684886 3.047064 3.893732 15 H 3.583783 3.807400 4.354233 3.338546 3.995558 16 H 3.569862 3.249633 4.379936 3.875389 4.828840 6 7 8 9 10 6 C 0.000000 7 H 1.101858 0.000000 8 C 1.382059 2.151724 0.000000 9 H 2.167834 3.112708 1.100791 0.000000 10 H 2.153040 2.475899 1.098977 1.852438 0.000000 11 C 3.044172 3.889654 2.897250 2.919196 3.679347 12 H 3.871466 4.824198 3.564669 3.248611 4.375688 13 H 3.335091 3.990297 3.578176 3.806781 4.347836 14 C 2.708963 3.428585 2.117855 2.371664 2.574877 15 H 2.767837 3.141037 2.406226 3.048647 2.551531 16 H 3.397059 4.151021 2.387710 2.316173 2.599434 11 12 13 14 15 11 C 0.000000 12 H 1.100233 0.000000 13 H 1.099726 1.858443 0.000000 14 C 1.383210 2.155483 2.154692 0.000000 15 H 2.154272 3.101156 2.481456 1.099743 0.000000 16 H 2.154938 2.482874 3.100684 1.100313 1.858850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.416526 -1.406588 0.514062 2 1 0 0.116381 -1.044255 1.509101 3 1 0 0.327461 -2.492571 0.373886 4 6 0 1.268288 -0.673516 -0.288738 5 1 0 1.859264 -1.184635 -1.065587 6 6 0 1.238418 0.723555 -0.288884 7 1 0 1.806701 1.259304 -1.066134 8 6 0 0.354932 1.420055 0.513878 9 1 0 0.072857 1.046511 1.510191 10 1 0 0.221620 2.501892 0.373853 11 6 0 -1.441682 -0.719621 -0.252947 12 1 0 -1.969719 -1.282270 0.531346 13 1 0 -1.281750 -1.264054 -1.194973 14 6 0 -1.469598 0.663304 -0.250144 15 1 0 -1.331593 1.216898 -1.190317 16 1 0 -2.022524 1.200039 0.535271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734617 3.8580851 2.4563033 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0004444454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.871087 Diff= 0.453D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.440764 Diff=-0.543D+01 RMSDP= 0.593D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.074268 Diff=-0.366D+00 RMSDP= 0.255D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.026160 Diff=-0.481D-01 RMSDP= 0.345D-03. It= 5 PL= 0.595D-03 DiagD=F ESCF= 3.038342 Diff= 0.122D-01 RMSDP= 0.213D-03. It= 6 PL= 0.271D-03 DiagD=F ESCF= 3.038092 Diff=-0.250D-03 RMSDP= 0.263D-03. It= 7 PL= 0.364D-04 DiagD=F ESCF= 3.037825 Diff=-0.267D-03 RMSDP= 0.770D-04. It= 8 PL= 0.227D-04 DiagD=F ESCF= 3.037889 Diff= 0.642D-04 RMSDP= 0.583D-04. 3-point extrapolation. It= 9 PL= 0.174D-04 DiagD=F ESCF= 3.037872 Diff=-0.169D-04 RMSDP= 0.130D-03. It= 10 PL= 0.656D-04 DiagD=F ESCF= 3.037861 Diff=-0.107D-04 RMSDP= 0.702D-04. It= 11 PL= 0.213D-04 DiagD=F ESCF= 3.037882 Diff= 0.204D-04 RMSDP= 0.528D-04. It= 12 PL= 0.158D-04 DiagD=F ESCF= 3.037868 Diff=-0.138D-04 RMSDP= 0.146D-03. It= 13 PL= 0.598D-05 DiagD=F ESCF= 3.037806 Diff=-0.618D-04 RMSDP= 0.430D-05. It= 14 PL= 0.368D-05 DiagD=F ESCF= 3.037850 Diff= 0.435D-04 RMSDP= 0.345D-05. 3-point extrapolation. It= 15 PL= 0.233D-05 DiagD=F ESCF= 3.037850 Diff=-0.592D-07 RMSDP= 0.670D-05. It= 16 PL= 0.765D-05 DiagD=F ESCF= 3.037850 Diff=-0.547D-07 RMSDP= 0.436D-05. It= 17 PL= 0.286D-05 DiagD=F ESCF= 3.037850 Diff= 0.999D-07 RMSDP= 0.326D-05. It= 18 PL= 0.180D-05 DiagD=F ESCF= 3.037850 Diff=-0.527D-07 RMSDP= 0.670D-05. It= 19 PL= 0.339D-06 DiagD=F ESCF= 3.037850 Diff=-0.142D-06 RMSDP= 0.823D-06. 4-point extrapolation. It= 20 PL= 0.192D-06 DiagD=F ESCF= 3.037850 Diff= 0.767D-07 RMSDP= 0.631D-06. It= 21 PL= 0.333D-06 DiagD=F ESCF= 3.037850 Diff=-0.440D-09 RMSDP= 0.272D-05. It= 22 PL= 0.136D-06 DiagD=F ESCF= 3.037850 Diff=-0.259D-07 RMSDP= 0.360D-06. It= 23 PL= 0.113D-06 DiagD=F ESCF= 3.037850 Diff= 0.226D-07 RMSDP= 0.267D-06. 3-point extrapolation. It= 24 PL= 0.701D-07 DiagD=F ESCF= 3.037850 Diff=-0.356D-09 RMSDP= 0.510D-06. It= 25 PL= 0.250D-06 DiagD=F ESCF= 3.037850 Diff=-0.354D-09 RMSDP= 0.340D-06. It= 26 PL= 0.924D-07 DiagD=F ESCF= 3.037850 Diff= 0.623D-09 RMSDP= 0.255D-06. It= 27 PL= 0.607D-07 DiagD=F ESCF= 3.037850 Diff=-0.311D-09 RMSDP= 0.634D-06. It= 28 PL= 0.328D-07 DiagD=F ESCF= 3.037850 Diff=-0.120D-08 RMSDP= 0.396D-07. Energy= 0.111641104142 NIter= 29. Dipole moment= -0.216496 -0.003727 0.049664 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097069 0.000072967 0.000232461 2 1 0.000147492 0.000082627 0.000008808 3 1 0.000071521 0.000153048 0.000070509 4 6 -0.000032876 0.000517119 -0.000047640 5 1 -0.000228547 -0.000099497 0.000044312 6 6 0.000679015 -0.000339519 -0.000519160 7 1 -0.000166494 -0.000196845 0.000059310 8 6 -0.000761678 -0.000101328 -0.000345974 9 1 0.000098242 0.000086434 -0.000038220 10 1 0.000048687 0.000075636 0.000032261 11 6 0.000635563 -0.000436368 -0.000336027 12 1 0.000000389 0.000037592 -0.000068121 13 1 -0.000396413 -0.000321852 0.000176248 14 6 0.000188234 0.000685726 0.000757545 15 1 -0.000145931 -0.000238511 0.000049401 16 1 -0.000040134 0.000022774 -0.000075713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761678 RMS 0.000299048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000583318 RMS 0.000137557 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.08958 0.00189 0.00905 0.01688 0.02135 Eigenvalues --- 0.02255 0.02407 0.03638 0.03992 0.04541 Eigenvalues --- 0.05052 0.05273 0.05280 0.06303 0.06645 Eigenvalues --- 0.07377 0.07776 0.08226 0.08361 0.08506 Eigenvalues --- 0.09099 0.09150 0.09629 0.13110 0.15643 Eigenvalues --- 0.15810 0.17413 0.19691 0.30647 0.31053 Eigenvalues --- 0.32374 0.32631 0.32663 0.32771 0.33487 Eigenvalues --- 0.33591 0.34109 0.34178 0.36423 0.41185 Eigenvalues --- 0.44319 0.617721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01482 -0.00065 -0.06891 0.43891 0.16320 R6 R7 R8 R9 R10 1 0.07064 0.01095 0.14292 0.03455 0.00962 R11 R12 R13 R14 R15 1 -0.06928 -0.01426 -0.00004 0.44428 0.14086 R16 R17 R18 R19 R20 1 0.09033 -0.00238 -0.00870 -0.06373 -0.00812 R21 A1 A2 A3 A4 1 -0.00231 0.00745 0.04128 0.03187 -0.00680 A5 A6 A7 A8 A9 1 0.03123 -0.02718 -0.03025 0.03611 -0.00973 A10 A11 A12 A13 A14 1 0.04503 0.03075 0.00762 -0.01120 0.04149 A15 A16 A17 A18 A19 1 0.04924 0.04850 0.04461 -0.00208 -0.16750 A20 A21 A22 A23 A24 1 0.00441 -0.04467 -0.04202 -0.15979 -0.01001 A25 A26 A27 A28 A29 1 -0.07511 -0.12216 0.00203 -0.00604 -0.13696 A30 D1 D2 D3 D4 1 -0.07627 0.25574 0.23542 0.02489 0.00457 D5 D6 D7 D8 D9 1 0.02938 0.00414 0.01132 -0.01393 -0.22691 D10 D11 D12 D13 D14 1 0.00828 -0.25451 -0.01932 -0.21333 0.01657 D15 D16 D17 D18 D19 1 -0.01312 0.21678 0.03755 0.01723 -0.00187 D20 D21 D22 D23 D24 1 0.01193 0.01173 -0.03072 -0.01692 -0.01711 D25 D26 D27 D28 D29 1 -0.01088 0.00292 0.00273 -0.02043 -0.04803 D30 D31 D32 D33 D34 1 -0.02334 -0.01419 -0.00885 -0.03659 -0.02745 D35 D36 D37 D38 D39 1 -0.02211 -0.00851 0.00063 0.00597 0.01136 D40 D41 D42 D43 1 -0.14080 0.08910 -0.06117 0.13904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00975 -0.01482 0.00046 -0.08958 2 R2 0.00783 -0.00065 0.00005 0.00189 3 R3 0.05434 -0.06891 -0.00017 0.00905 4 R4 -0.22256 0.43891 -0.00037 0.01688 5 R5 0.14501 0.16320 0.00004 0.02135 6 R6 0.17321 0.07064 0.00022 0.02255 7 R7 -0.00270 0.01095 -0.00014 0.02407 8 R8 -0.04105 0.14292 0.00010 0.03638 9 R9 0.31840 0.03455 -0.00008 0.03992 10 R10 -0.00269 0.00962 -0.00010 0.04541 11 R11 0.05406 -0.06928 -0.00005 0.05052 12 R12 0.01072 -0.01426 0.00011 0.05273 13 R13 0.00788 -0.00004 0.00002 0.05280 14 R14 -0.20931 0.44428 0.00023 0.06303 15 R15 0.08012 0.14086 -0.00020 0.06645 16 R16 0.15128 0.09033 0.00018 0.07377 17 R17 0.02100 -0.00238 0.00002 0.07776 18 R18 0.02409 -0.00870 -0.00021 0.08226 19 R19 0.05410 -0.06373 -0.00014 0.08361 20 R20 0.02272 -0.00812 0.00002 0.08506 21 R21 0.02101 -0.00231 -0.00002 0.09099 22 A1 0.00096 0.00745 0.00015 0.09150 23 A2 -0.04900 0.04128 -0.00008 0.09629 24 A3 -0.03064 0.03187 -0.00014 0.13110 25 A4 -0.01280 -0.00680 -0.00003 0.15643 26 A5 -0.01329 0.03123 0.00001 0.15810 27 A6 0.02443 -0.02718 0.00001 0.17413 28 A7 0.02509 -0.03025 -0.00010 0.19691 29 A8 -0.01524 0.03611 0.00005 0.30647 30 A9 -0.01141 -0.00973 0.00004 0.31053 31 A10 -0.04383 0.04503 -0.00024 0.32374 32 A11 -0.02915 0.03075 -0.00007 0.32631 33 A12 -0.00728 0.00762 0.00011 0.32663 34 A13 -0.03577 -0.01120 0.00002 0.32771 35 A14 -0.02552 0.04149 -0.00005 0.33487 36 A15 -0.02528 0.04924 0.00008 0.33591 37 A16 -0.03607 0.04850 0.00000 0.34109 38 A17 -0.02152 0.04461 -0.00007 0.34178 39 A18 -0.02964 -0.00208 -0.00071 0.36423 40 A19 0.19674 -0.16750 -0.00050 0.41185 41 A20 -0.05019 0.00441 -0.00017 0.44319 42 A21 0.05593 -0.04467 0.00041 0.61772 43 A22 0.04819 -0.04202 0.000001000.00000 44 A23 0.17867 -0.15979 0.000001000.00000 45 A24 -0.02306 -0.01001 0.000001000.00000 46 A25 0.03978 -0.07511 0.000001000.00000 47 A26 0.18137 -0.12216 0.000001000.00000 48 A27 -0.01752 0.00203 0.000001000.00000 49 A28 0.02926 -0.00604 0.000001000.00000 50 A29 0.13972 -0.13696 0.000001000.00000 51 A30 0.03311 -0.07627 0.000001000.00000 52 D1 -0.27782 0.25574 0.000001000.00000 53 D2 -0.28577 0.23542 0.000001000.00000 54 D3 -0.05439 0.02489 0.000001000.00000 55 D4 -0.06234 0.00457 0.000001000.00000 56 D5 0.01207 0.02938 0.000001000.00000 57 D6 0.00133 0.00414 0.000001000.00000 58 D7 0.00044 0.01132 0.000001000.00000 59 D8 -0.01030 -0.01393 0.000001000.00000 60 D9 0.28791 -0.22691 0.000001000.00000 61 D10 0.06161 0.00828 0.000001000.00000 62 D11 0.28081 -0.25451 0.000001000.00000 63 D12 0.05451 -0.01932 0.000001000.00000 64 D13 0.22870 -0.21333 0.000001000.00000 65 D14 0.00047 0.01657 0.000001000.00000 66 D15 -0.00120 -0.01312 0.000001000.00000 67 D16 -0.22944 0.21678 0.000001000.00000 68 D17 -0.01950 0.03755 0.000001000.00000 69 D18 -0.02745 0.01723 0.000001000.00000 70 D19 -0.00198 -0.00187 0.000001000.00000 71 D20 0.03160 0.01193 0.000001000.00000 72 D21 -0.01671 0.01173 0.000001000.00000 73 D22 0.03842 -0.03072 0.000001000.00000 74 D23 0.07199 -0.01692 0.000001000.00000 75 D24 0.02369 -0.01711 0.000001000.00000 76 D25 0.00885 -0.01088 0.000001000.00000 77 D26 0.04243 0.00292 0.000001000.00000 78 D27 -0.00588 0.00273 0.000001000.00000 79 D28 0.05490 -0.02043 0.000001000.00000 80 D29 0.04780 -0.04803 0.000001000.00000 81 D30 -0.03935 -0.02334 0.000001000.00000 82 D31 -0.06925 -0.01419 0.000001000.00000 83 D32 -0.04189 -0.00885 0.000001000.00000 84 D33 -0.03126 -0.03659 0.000001000.00000 85 D34 -0.06116 -0.02745 0.000001000.00000 86 D35 -0.03380 -0.02211 0.000001000.00000 87 D36 -0.06122 -0.00851 0.000001000.00000 88 D37 -0.09112 0.00063 0.000001000.00000 89 D38 -0.06376 0.00597 0.000001000.00000 90 D39 0.02520 0.01136 0.000001000.00000 91 D40 0.20297 -0.14080 0.000001000.00000 92 D41 -0.02526 0.08910 0.000001000.00000 93 D42 0.05093 -0.06117 0.000001000.00000 94 D43 -0.17898 0.13904 0.000001000.00000 RFO step: Lambda0=2.354491297D-06 Lambda=-2.20148159D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00347545 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07997 0.00003 0.00000 0.00015 0.00015 2.08011 R2 2.07607 0.00015 0.00000 0.00045 0.00045 2.07652 R3 2.60986 0.00042 0.00000 0.00161 0.00161 2.61148 R4 4.01457 0.00016 0.00000 -0.00428 -0.00428 4.01029 R5 4.56096 -0.00024 0.00000 -0.01304 -0.01304 4.54792 R6 4.48696 -0.00008 0.00000 -0.01272 -0.01272 4.47424 R7 2.08212 0.00007 0.00000 0.00015 0.00015 2.08227 R8 2.64069 0.00058 0.00000 0.00011 0.00011 2.64079 R9 5.23447 0.00001 0.00000 -0.01199 -0.01199 5.22248 R10 2.08221 -0.00001 0.00000 -0.00011 -0.00011 2.08210 R11 2.61171 -0.00037 0.00000 -0.00080 -0.00080 2.61091 R12 2.08019 -0.00004 0.00000 -0.00006 -0.00006 2.08013 R13 2.07676 -0.00005 0.00000 -0.00024 -0.00024 2.07653 R14 4.00217 0.00041 0.00000 -0.00072 -0.00072 4.00145 R15 4.54711 -0.00009 0.00000 -0.00999 -0.00999 4.53711 R16 4.48180 -0.00003 0.00000 -0.00929 -0.00929 4.47251 R17 2.07914 -0.00007 0.00000 -0.00035 -0.00035 2.07879 R18 2.07818 -0.00010 0.00000 -0.00033 -0.00033 2.07785 R19 2.61389 -0.00055 0.00000 -0.00179 -0.00179 2.61209 R20 2.07821 -0.00007 0.00000 -0.00028 -0.00028 2.07793 R21 2.07929 -0.00006 0.00000 -0.00025 -0.00025 2.07904 A1 2.00276 -0.00002 0.00000 -0.00014 -0.00014 2.00262 A2 2.11641 0.00002 0.00000 0.00016 0.00016 2.11657 A3 2.09500 0.00004 0.00000 0.00046 0.00045 2.09546 A4 2.08795 0.00007 0.00000 0.00071 0.00071 2.08866 A5 2.11479 -0.00006 0.00000 -0.00010 -0.00010 2.11469 A6 2.06596 0.00000 0.00000 0.00015 0.00015 2.06611 A7 2.06594 0.00002 0.00000 0.00060 0.00060 2.06654 A8 2.11466 -0.00002 0.00000 -0.00031 -0.00032 2.11435 A9 2.08793 0.00002 0.00000 0.00050 0.00049 2.08842 A10 2.11590 0.00006 0.00000 -0.00005 -0.00005 2.11585 A11 2.09397 -0.00003 0.00000 0.00015 0.00015 2.09413 A12 2.00235 0.00001 0.00000 0.00013 0.00013 2.00248 A13 2.01224 -0.00001 0.00000 0.00020 0.00021 2.01245 A14 2.09457 0.00003 0.00000 0.00026 0.00026 2.09484 A15 2.09397 0.00003 0.00000 0.00006 0.00005 2.09402 A16 2.09326 0.00009 0.00000 0.00061 0.00061 2.09387 A17 2.09358 -0.00002 0.00000 -0.00003 -0.00003 2.09354 A18 2.01279 -0.00005 0.00000 -0.00042 -0.00042 2.01238 A19 1.55222 -0.00012 0.00000 -0.00483 -0.00483 1.54739 A20 1.77488 0.00001 0.00000 0.00142 0.00142 1.77631 A21 1.72940 -0.00001 0.00000 0.00192 0.00192 1.73132 A22 1.73260 0.00005 0.00000 0.00262 0.00261 1.73521 A23 1.55530 -0.00020 0.00000 -0.00464 -0.00464 1.55066 A24 1.77346 0.00006 0.00000 0.00118 0.00118 1.77464 A25 1.56785 0.00000 0.00000 0.00372 0.00372 1.57157 A26 1.59278 -0.00018 0.00000 -0.00496 -0.00496 1.58782 A27 1.91795 0.00008 0.00000 0.00004 0.00003 1.91798 A28 1.91834 0.00013 0.00000 0.00078 0.00078 1.91912 A29 1.59123 -0.00023 0.00000 -0.00504 -0.00504 1.58619 A30 1.57190 0.00002 0.00000 0.00376 0.00376 1.57566 D1 2.72609 -0.00002 0.00000 -0.00206 -0.00206 2.72403 D2 -0.60056 0.00005 0.00000 0.00280 0.00280 -0.59776 D3 -0.00450 -0.00014 0.00000 -0.00339 -0.00339 -0.00789 D4 2.95203 -0.00007 0.00000 0.00147 0.00147 2.95351 D5 -2.95837 -0.00007 0.00000 -0.00376 -0.00376 -2.96213 D6 -0.00059 0.00001 0.00000 0.00116 0.00116 0.00057 D7 0.00044 0.00001 0.00000 0.00110 0.00110 0.00154 D8 2.95821 0.00009 0.00000 0.00602 0.00602 2.96423 D9 0.60414 -0.00003 0.00000 -0.00117 -0.00117 0.60297 D10 -2.95403 0.00007 0.00000 -0.00050 -0.00050 -2.95453 D11 -2.72356 0.00004 0.00000 0.00382 0.00382 -2.71973 D12 0.00147 0.00015 0.00000 0.00449 0.00449 0.00596 D13 -2.69704 -0.00004 0.00000 0.00392 0.00392 -2.69312 D14 -0.00299 0.00001 0.00000 0.00422 0.00422 0.00123 D15 -0.00019 0.00006 0.00000 0.00531 0.00531 0.00513 D16 2.69387 0.00011 0.00000 0.00561 0.00561 2.69948 D17 -1.91114 -0.00017 0.00000 -0.00657 -0.00657 -1.91771 D18 1.04540 -0.00010 0.00000 -0.00171 -0.00171 1.04369 D19 -0.91836 0.00002 0.00000 -0.00467 -0.00467 -0.92303 D20 -2.93065 0.00004 0.00000 -0.00492 -0.00492 -2.93557 D21 1.21200 0.00006 0.00000 -0.00279 -0.00279 1.20921 D22 1.09002 -0.00002 0.00000 -0.00576 -0.00577 1.08425 D23 -0.92227 -0.00001 0.00000 -0.00602 -0.00602 -0.92829 D24 -3.06280 0.00002 0.00000 -0.00389 -0.00389 -3.06669 D25 -3.03913 0.00002 0.00000 -0.00413 -0.00413 -3.04326 D26 1.23177 0.00004 0.00000 -0.00438 -0.00438 1.22739 D27 -0.90876 0.00006 0.00000 -0.00225 -0.00225 -0.91101 D28 -1.04737 0.00016 0.00000 0.00273 0.00273 -1.04463 D29 1.90813 0.00024 0.00000 0.00772 0.00772 1.91585 D30 0.90550 0.00003 0.00000 -0.00484 -0.00484 0.90066 D31 -1.23367 0.00001 0.00000 -0.00348 -0.00348 -1.23715 D32 3.03660 0.00005 0.00000 -0.00309 -0.00309 3.03351 D33 -1.21555 0.00000 0.00000 -0.00416 -0.00416 -1.21970 D34 2.92847 -0.00003 0.00000 -0.00279 -0.00279 2.92567 D35 0.91555 0.00002 0.00000 -0.00240 -0.00240 0.91315 D36 3.05910 0.00004 0.00000 -0.00336 -0.00336 3.05574 D37 0.91993 0.00001 0.00000 -0.00200 -0.00200 0.91794 D38 -1.09299 0.00006 0.00000 -0.00161 -0.00160 -1.09459 D39 0.00186 0.00006 0.00000 0.00462 0.00462 0.00649 D40 1.80851 -0.00010 0.00000 -0.00090 -0.00090 1.80762 D41 -1.78062 -0.00005 0.00000 -0.00060 -0.00060 -1.78122 D42 1.77949 0.00011 0.00000 0.00944 0.00944 1.78893 D43 -1.80683 0.00022 0.00000 0.01083 0.01083 -1.79600 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.011589 0.001800 NO RMS Displacement 0.003474 0.001200 NO Predicted change in Energy=-9.848104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202707 0.838085 1.214278 2 1 0 0.639690 -0.074885 1.646917 3 1 0 0.003640 1.640375 1.938273 4 6 0 -0.475442 0.807956 0.010556 5 1 0 -1.220845 1.587417 -0.215226 6 6 0 -0.090200 -0.059665 -1.014960 7 1 0 -0.545455 0.070022 -2.009892 8 6 0 0.981651 -0.917621 -0.860154 9 1 0 1.210528 -1.374847 0.114642 10 1 0 1.379145 -1.461987 -1.727988 11 6 0 2.131757 1.364800 0.503729 12 1 0 2.540063 1.240591 1.517614 13 1 0 1.784868 2.378782 0.257719 14 6 0 2.513003 0.501272 -0.506031 15 1 0 2.473717 0.830588 -1.554417 16 1 0 3.224222 -0.311075 -0.294703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100748 0.000000 3 H 1.098847 1.852448 0.000000 4 C 1.381933 2.168088 2.153725 0.000000 5 H 2.152087 3.113264 2.477847 1.101890 0.000000 6 C 2.421002 2.760174 3.408889 1.397448 2.151932 7 H 3.397785 3.846793 4.284334 2.152130 2.445295 8 C 2.827105 2.666936 3.915487 2.420510 3.397371 9 H 2.668703 2.088929 3.724751 2.760065 3.846478 10 H 3.915516 3.723013 4.995811 3.408030 4.283370 11 C 2.122155 2.367665 2.581228 2.711232 3.436043 12 H 2.391079 2.314869 2.601966 3.398774 4.155412 13 H 2.406654 3.043319 2.557789 2.763618 3.143922 14 C 2.900065 2.911434 3.683623 3.048233 3.899474 15 H 3.580952 3.798958 4.353840 3.338741 4.002001 16 H 3.567512 3.241216 4.377954 3.877231 4.834170 6 7 8 9 10 6 C 0.000000 7 H 1.101801 0.000000 8 C 1.381635 2.151601 0.000000 9 H 2.167394 3.112036 1.100758 0.000000 10 H 2.152647 2.476006 1.098850 1.852379 0.000000 11 C 3.045097 3.893868 2.896959 2.916457 3.679363 12 H 3.875937 4.830524 3.569357 3.252155 4.380136 13 H 3.328906 3.987836 3.572263 3.800009 4.342712 14 C 2.711149 3.435366 2.117475 2.366749 2.575500 15 H 2.767171 3.146636 2.400937 3.040617 2.546392 16 H 3.401083 4.159035 2.390974 2.313901 2.604460 11 12 13 14 15 11 C 0.000000 12 H 1.100048 0.000000 13 H 1.099550 1.858261 0.000000 14 C 1.382261 2.154638 2.153726 0.000000 15 H 2.153668 3.099981 2.480978 1.099593 0.000000 16 H 2.153957 2.481982 3.100361 1.100181 1.858368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.403677 -1.409087 0.513821 2 1 0 0.100139 -1.042680 1.506422 3 1 0 0.307719 -2.494936 0.375304 4 6 0 1.264606 -0.682539 -0.286598 5 1 0 1.858599 -1.198659 -1.057931 6 6 0 1.245096 0.714773 -0.287734 7 1 0 1.823090 1.246376 -1.060577 8 6 0 0.364668 1.417749 0.512008 9 1 0 0.076336 1.046113 1.507206 10 1 0 0.239776 2.500411 0.371595 11 6 0 -1.446312 -0.709262 -0.255157 12 1 0 -1.983364 -1.270543 0.523715 13 1 0 -1.281789 -1.252419 -1.196923 14 6 0 -1.465455 0.672854 -0.249228 15 1 0 -1.320945 1.228231 -1.187193 16 1 0 -2.017248 1.211178 0.535712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781646 3.8576055 2.4552500 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0169812027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788189 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427725 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070997 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.026033 Diff=-0.450D-01 RMSDP= 0.247D-03. It= 5 PL= 0.548D-03 DiagD=F ESCF= 3.037808 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037701 Diff=-0.107D-03 RMSDP= 0.153D-03. It= 7 PL= 0.583D-04 DiagD=F ESCF= 3.037608 Diff=-0.937D-04 RMSDP= 0.427D-04. It= 8 PL= 0.327D-04 DiagD=F ESCF= 3.037633 Diff= 0.249D-04 RMSDP= 0.322D-04. 3-point extrapolation. It= 9 PL= 0.196D-04 DiagD=F ESCF= 3.037628 Diff=-0.514D-05 RMSDP= 0.618D-04. It= 10 PL= 0.639D-04 DiagD=F ESCF= 3.037623 Diff=-0.501D-05 RMSDP= 0.409D-04. It= 11 PL= 0.241D-04 DiagD=F ESCF= 3.037632 Diff= 0.912D-05 RMSDP= 0.308D-04. It= 12 PL= 0.152D-04 DiagD=F ESCF= 3.037627 Diff=-0.468D-05 RMSDP= 0.651D-04. 3-point extrapolation. It= 13 PL= 0.256D-05 DiagD=F ESCF= 3.037614 Diff=-0.133D-04 RMSDP= 0.741D-05. It= 14 PL= 0.196D-05 DiagD=F ESCF= 3.037622 Diff= 0.832D-05 RMSDP= 0.541D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037621 Diff=-0.111D-05 RMSDP= 0.116D-04. It= 16 PL= 0.669D-06 DiagD=F ESCF= 3.037621 Diff=-0.420D-06 RMSDP= 0.127D-05. 4-point extrapolation. It= 17 PL= 0.433D-06 DiagD=F ESCF= 3.037621 Diff= 0.236D-06 RMSDP= 0.970D-06. It= 18 PL= 0.403D-06 DiagD=F ESCF= 3.037621 Diff= 0.145D-07 RMSDP= 0.668D-06. It= 19 PL= 0.199D-06 DiagD=F ESCF= 3.037621 Diff=-0.224D-07 RMSDP= 0.506D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037621 Diff=-0.128D-08 RMSDP= 0.383D-06. 3-point extrapolation. It= 21 PL= 0.114D-06 DiagD=F ESCF= 3.037621 Diff=-0.717D-09 RMSDP= 0.106D-05. It= 22 PL= 0.477D-06 DiagD=F ESCF= 3.037621 Diff=-0.278D-09 RMSDP= 0.436D-06. It= 23 PL= 0.131D-06 DiagD=F ESCF= 3.037621 Diff= 0.556D-09 RMSDP= 0.329D-06. It= 24 PL= 0.948D-07 DiagD=F ESCF= 3.037621 Diff=-0.546D-09 RMSDP= 0.802D-06. It= 25 PL= 0.444D-07 DiagD=F ESCF= 3.037621 Diff=-0.192D-08 RMSDP= 0.551D-07. Energy= 0.111632692601 NIter= 26. Dipole moment= -0.215264 -0.002960 0.049645 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338606 0.000003922 -0.000370688 2 1 -0.000144510 -0.000002635 0.000075958 3 1 0.000049062 0.000027379 -0.000115729 4 6 0.000117603 0.000336191 0.000639376 5 1 -0.000013714 -0.000059472 0.000089128 6 6 0.000132478 -0.000018752 -0.000223666 7 1 -0.000077508 -0.000062527 0.000015707 8 6 -0.000223562 -0.000456922 -0.000135231 9 1 0.000007162 -0.000088541 0.000002997 10 1 0.000096730 0.000026109 -0.000029203 11 6 0.000128234 0.000405133 0.000256588 12 1 -0.000029973 -0.000002308 0.000104541 13 1 -0.000135696 0.000014081 0.000113728 14 6 0.000468967 0.000070958 -0.000247467 15 1 -0.000040920 -0.000090402 -0.000104108 16 1 0.000004251 -0.000102213 -0.000071933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639376 RMS 0.000195196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000653602 RMS 0.000114366 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.08622 0.00208 0.00848 0.01355 0.02137 Eigenvalues --- 0.02213 0.02382 0.03611 0.03985 0.04522 Eigenvalues --- 0.05015 0.05230 0.05283 0.06104 0.06585 Eigenvalues --- 0.07309 0.07785 0.08151 0.08361 0.08526 Eigenvalues --- 0.09105 0.09139 0.09642 0.13120 0.15671 Eigenvalues --- 0.15821 0.17406 0.19728 0.30680 0.31083 Eigenvalues --- 0.32408 0.32633 0.32669 0.32788 0.33488 Eigenvalues --- 0.33603 0.34109 0.34179 0.36591 0.41424 Eigenvalues --- 0.44301 0.622091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01453 0.00051 -0.06687 0.43407 0.13713 R6 R7 R8 R9 R10 1 0.02725 0.01210 0.13896 0.03601 0.00987 R11 R12 R13 R14 R15 1 -0.07366 -0.01424 -0.00088 0.44765 0.11686 R16 R17 R18 R19 R20 1 0.05982 -0.00358 -0.00939 -0.07391 -0.00911 R21 A1 A2 A3 A4 1 -0.00336 0.00733 0.04430 0.03091 -0.00446 A5 A6 A7 A8 A9 1 0.03284 -0.02863 -0.02905 0.03486 -0.00742 A10 A11 A12 A13 A14 1 0.04404 0.03231 0.00908 -0.01109 0.04038 A15 A16 A17 A18 A19 1 0.05011 0.04998 0.04481 -0.00161 -0.18812 A20 A21 A22 A23 A24 1 0.00886 -0.03504 -0.03467 -0.17742 -0.00624 A25 A26 A27 A28 A29 1 -0.06350 -0.13351 0.00154 -0.00397 -0.15106 A30 D1 D2 D3 D4 1 -0.06972 0.25063 0.24600 0.01340 0.00878 D5 D6 D7 D8 D9 1 0.01592 0.00470 0.01368 0.00246 -0.23497 D10 D11 D12 D13 D14 1 0.00664 -0.24843 -0.00682 -0.21830 0.01749 D15 D16 D17 D18 D19 1 -0.01762 0.21817 0.01453 0.00990 0.00437 D20 D21 D22 D23 D24 1 0.01787 0.02147 -0.02871 -0.01521 -0.01161 D25 D26 D27 D28 D29 1 -0.00508 0.00842 0.01201 -0.01192 -0.02538 D30 D31 D32 D33 D34 1 -0.02509 -0.01220 -0.00734 -0.03482 -0.02194 D35 D36 D37 D38 D39 1 -0.01707 -0.00485 0.00804 0.01290 0.00831 D40 D41 D42 D43 1 -0.15951 0.07628 -0.05048 0.15019 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00966 -0.01453 0.00029 -0.08622 2 R2 0.00782 0.00051 -0.00002 0.00208 3 R3 0.05438 -0.06687 -0.00001 0.00848 4 R4 -0.22223 0.43407 -0.00010 0.01355 5 R5 0.14613 0.13713 -0.00001 0.02137 6 R6 0.17425 0.02725 0.00002 0.02213 7 R7 -0.00269 0.01210 -0.00002 0.02382 8 R8 -0.04105 0.13896 0.00003 0.03611 9 R9 0.31876 0.03601 -0.00002 0.03985 10 R10 -0.00270 0.00987 -0.00011 0.04522 11 R11 0.05397 -0.07366 -0.00009 0.05015 12 R12 0.01060 -0.01424 0.00011 0.05230 13 R13 0.00782 -0.00088 0.00007 0.05283 14 R14 -0.20858 0.44765 0.00017 0.06104 15 R15 0.08098 0.11686 -0.00006 0.06585 16 R16 0.15245 0.05982 -0.00012 0.07309 17 R17 0.02102 -0.00358 0.00006 0.07785 18 R18 0.02401 -0.00939 -0.00019 0.08151 19 R19 0.05375 -0.07391 -0.00004 0.08361 20 R20 0.02266 -0.00911 -0.00001 0.08526 21 R21 0.02104 -0.00336 0.00009 0.09105 22 A1 0.00105 0.00733 0.00009 0.09139 23 A2 -0.04883 0.04430 0.00002 0.09642 24 A3 -0.03047 0.03091 0.00007 0.13120 25 A4 -0.01263 -0.00446 0.00006 0.15671 26 A5 -0.01355 0.03284 -0.00004 0.15821 27 A6 0.02454 -0.02863 0.00004 0.17406 28 A7 0.02524 -0.02905 0.00014 0.19728 29 A8 -0.01548 0.03486 -0.00005 0.30680 30 A9 -0.01128 -0.00742 -0.00010 0.31083 31 A10 -0.04376 0.04404 0.00010 0.32408 32 A11 -0.02908 0.03231 0.00005 0.32633 33 A12 -0.00718 0.00908 -0.00006 0.32669 34 A13 -0.03597 -0.01109 -0.00003 0.32788 35 A14 -0.02533 0.04038 0.00003 0.33488 36 A15 -0.02485 0.05011 -0.00009 0.33603 37 A16 -0.03570 0.04998 -0.00001 0.34109 38 A17 -0.02150 0.04481 0.00006 0.34179 39 A18 -0.02984 -0.00161 0.00045 0.36591 40 A19 0.19675 -0.18812 0.00056 0.41424 41 A20 -0.05056 0.00886 -0.00054 0.44301 42 A21 0.05597 -0.03504 0.00033 0.62209 43 A22 0.04822 -0.03467 0.000001000.00000 44 A23 0.17863 -0.17742 0.000001000.00000 45 A24 -0.02325 -0.00624 0.000001000.00000 46 A25 0.03975 -0.06350 0.000001000.00000 47 A26 0.18149 -0.13351 0.000001000.00000 48 A27 -0.01785 0.00154 0.000001000.00000 49 A28 0.02924 -0.00397 0.000001000.00000 50 A29 0.13955 -0.15106 0.000001000.00000 51 A30 0.03305 -0.06972 0.000001000.00000 52 D1 -0.27742 0.25063 0.000001000.00000 53 D2 -0.28554 0.24600 0.000001000.00000 54 D3 -0.05435 0.01340 0.000001000.00000 55 D4 -0.06247 0.00878 0.000001000.00000 56 D5 0.01223 0.01592 0.000001000.00000 57 D6 0.00142 0.00470 0.000001000.00000 58 D7 0.00053 0.01368 0.000001000.00000 59 D8 -0.01027 0.00246 0.000001000.00000 60 D9 0.28780 -0.23497 0.000001000.00000 61 D10 0.06182 0.00664 0.000001000.00000 62 D11 0.28053 -0.24843 0.000001000.00000 63 D12 0.05455 -0.00682 0.000001000.00000 64 D13 0.22889 -0.21830 0.000001000.00000 65 D14 0.00079 0.01749 0.000001000.00000 66 D15 -0.00076 -0.01762 0.000001000.00000 67 D16 -0.22886 0.21817 0.000001000.00000 68 D17 -0.01901 0.01453 0.000001000.00000 69 D18 -0.02713 0.00990 0.000001000.00000 70 D19 -0.00282 0.00437 0.000001000.00000 71 D20 0.03078 0.01787 0.000001000.00000 72 D21 -0.01744 0.02147 0.000001000.00000 73 D22 0.03776 -0.02871 0.000001000.00000 74 D23 0.07136 -0.01521 0.000001000.00000 75 D24 0.02313 -0.01161 0.000001000.00000 76 D25 0.00823 -0.00508 0.000001000.00000 77 D26 0.04183 0.00842 0.000001000.00000 78 D27 -0.00640 0.01201 0.000001000.00000 79 D28 0.05485 -0.01192 0.000001000.00000 80 D29 0.04758 -0.02538 0.000001000.00000 81 D30 -0.03965 -0.02509 0.000001000.00000 82 D31 -0.06937 -0.01220 0.000001000.00000 83 D32 -0.04193 -0.00734 0.000001000.00000 84 D33 -0.03146 -0.03482 0.000001000.00000 85 D34 -0.06119 -0.02194 0.000001000.00000 86 D35 -0.03375 -0.01707 0.000001000.00000 87 D36 -0.06146 -0.00485 0.000001000.00000 88 D37 -0.09119 0.00804 0.000001000.00000 89 D38 -0.06375 0.01290 0.000001000.00000 90 D39 0.02574 0.00831 0.000001000.00000 91 D40 0.20342 -0.15951 0.000001000.00000 92 D41 -0.02468 0.07628 0.000001000.00000 93 D42 0.05121 -0.05048 0.000001000.00000 94 D43 -0.17844 0.15019 0.000001000.00000 RFO step: Lambda0=9.799051180D-07 Lambda=-5.65682508D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161444 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 -0.00007 0.00000 -0.00021 -0.00021 2.07991 R2 2.07652 -0.00007 0.00000 -0.00022 -0.00022 2.07630 R3 2.61148 -0.00045 0.00000 -0.00105 -0.00105 2.61043 R4 4.01029 0.00012 0.00000 -0.00218 -0.00218 4.00811 R5 4.54792 -0.00003 0.00000 -0.00416 -0.00416 4.54376 R6 4.47424 0.00009 0.00000 -0.00135 -0.00135 4.47289 R7 2.08227 -0.00005 0.00000 -0.00025 -0.00025 2.08202 R8 2.64079 0.00048 0.00000 0.00012 0.00012 2.64092 R9 5.22248 -0.00004 0.00000 0.00102 0.00102 5.22350 R10 2.08210 0.00001 0.00000 -0.00005 -0.00005 2.08205 R11 2.61091 0.00020 0.00000 0.00089 0.00089 2.61180 R12 2.08013 -0.00001 0.00000 0.00009 0.00009 2.08022 R13 2.07653 0.00005 0.00000 0.00009 0.00009 2.07662 R14 4.00145 0.00020 0.00000 -0.00009 -0.00009 4.00136 R15 4.53711 0.00008 0.00000 -0.00145 -0.00145 4.53566 R16 4.47251 0.00011 0.00000 -0.00095 -0.00095 4.47156 R17 2.07879 0.00009 0.00000 0.00029 0.00029 2.07907 R18 2.07785 0.00005 0.00000 0.00020 0.00020 2.07805 R19 2.61209 0.00065 0.00000 0.00209 0.00209 2.61419 R20 2.07793 0.00004 0.00000 0.00020 0.00020 2.07813 R21 2.07904 0.00006 0.00000 0.00019 0.00019 2.07924 A1 2.00262 0.00001 0.00000 0.00018 0.00018 2.00280 A2 2.11657 -0.00001 0.00000 0.00002 0.00002 2.11659 A3 2.09546 -0.00002 0.00000 -0.00072 -0.00072 2.09474 A4 2.08866 -0.00008 0.00000 -0.00053 -0.00053 2.08813 A5 2.11469 0.00006 0.00000 0.00038 0.00038 2.11507 A6 2.06611 0.00002 0.00000 0.00029 0.00029 2.06640 A7 2.06654 -0.00004 0.00000 -0.00030 -0.00030 2.06624 A8 2.11435 0.00007 0.00000 0.00060 0.00060 2.11495 A9 2.08842 -0.00002 0.00000 -0.00016 -0.00016 2.08826 A10 2.11585 -0.00002 0.00000 -0.00003 -0.00003 2.11582 A11 2.09413 0.00008 0.00000 0.00044 0.00044 2.09457 A12 2.00248 -0.00002 0.00000 -0.00014 -0.00014 2.00234 A13 2.01245 -0.00005 0.00000 -0.00041 -0.00041 2.01204 A14 2.09484 0.00004 0.00000 0.00018 0.00018 2.09502 A15 2.09402 0.00005 0.00000 0.00015 0.00015 2.09417 A16 2.09387 0.00002 0.00000 0.00014 0.00014 2.09401 A17 2.09354 0.00010 0.00000 0.00069 0.00069 2.09423 A18 2.01238 -0.00006 0.00000 -0.00048 -0.00048 2.01190 A19 1.54739 0.00001 0.00000 0.00036 0.00036 1.54775 A20 1.77631 -0.00007 0.00000 -0.00051 -0.00051 1.77580 A21 1.73132 0.00009 0.00000 0.00147 0.00147 1.73280 A22 1.73521 -0.00007 0.00000 -0.00010 -0.00010 1.73511 A23 1.55066 -0.00003 0.00000 -0.00049 -0.00049 1.55017 A24 1.77464 0.00000 0.00000 -0.00014 -0.00014 1.77449 A25 1.57157 0.00003 0.00000 0.00116 0.00116 1.57273 A26 1.58782 -0.00009 0.00000 -0.00127 -0.00126 1.58655 A27 1.91798 -0.00004 0.00000 0.00021 0.00021 1.91819 A28 1.91912 0.00000 0.00000 0.00005 0.00005 1.91917 A29 1.58619 -0.00006 0.00000 -0.00080 -0.00080 1.58539 A30 1.57566 -0.00007 0.00000 -0.00020 -0.00020 1.57546 D1 2.72403 -0.00008 0.00000 -0.00306 -0.00306 2.72097 D2 -0.59776 -0.00005 0.00000 -0.00206 -0.00206 -0.59982 D3 -0.00789 -0.00005 0.00000 -0.00161 -0.00161 -0.00950 D4 2.95351 -0.00003 0.00000 -0.00061 -0.00061 2.95289 D5 -2.96213 -0.00003 0.00000 -0.00147 -0.00147 -2.96360 D6 0.00057 0.00000 0.00000 -0.00053 -0.00053 0.00003 D7 0.00154 -0.00002 0.00000 -0.00057 -0.00057 0.00097 D8 2.96423 0.00001 0.00000 0.00037 0.00037 2.96460 D9 0.60297 -0.00005 0.00000 0.00057 0.00057 0.60354 D10 -2.95453 0.00006 0.00000 0.00130 0.00130 -2.95323 D11 -2.71973 -0.00002 0.00000 0.00151 0.00151 -2.71823 D12 0.00596 0.00009 0.00000 0.00224 0.00224 0.00819 D13 -2.69312 -0.00011 0.00000 -0.00199 -0.00199 -2.69511 D14 0.00123 0.00000 0.00000 -0.00121 -0.00121 0.00002 D15 0.00513 -0.00003 0.00000 -0.00229 -0.00229 0.00284 D16 2.69948 0.00008 0.00000 -0.00151 -0.00151 2.69797 D17 -1.91771 -0.00002 0.00000 -0.00171 -0.00171 -1.91942 D18 1.04369 0.00001 0.00000 -0.00071 -0.00071 1.04298 D19 -0.92303 -0.00001 0.00000 0.00244 0.00244 -0.92060 D20 -2.93557 0.00004 0.00000 0.00284 0.00284 -2.93273 D21 1.20921 0.00004 0.00000 0.00318 0.00318 1.21239 D22 1.08425 0.00000 0.00000 0.00267 0.00267 1.08691 D23 -0.92829 0.00005 0.00000 0.00307 0.00307 -0.92522 D24 -3.06669 0.00005 0.00000 0.00341 0.00341 -3.06328 D25 -3.04326 -0.00001 0.00000 0.00225 0.00225 -3.04101 D26 1.22739 0.00004 0.00000 0.00265 0.00265 1.23004 D27 -0.91101 0.00004 0.00000 0.00299 0.00299 -0.90802 D28 -1.04463 0.00004 0.00000 0.00123 0.00123 -1.04341 D29 1.91585 0.00007 0.00000 0.00216 0.00216 1.91802 D30 0.90066 -0.00010 0.00000 0.00091 0.00091 0.90157 D31 -1.23715 -0.00009 0.00000 0.00109 0.00109 -1.23605 D32 3.03351 -0.00002 0.00000 0.00159 0.00158 3.03510 D33 -1.21970 -0.00007 0.00000 0.00104 0.00104 -1.21866 D34 2.92567 -0.00006 0.00000 0.00122 0.00122 2.92690 D35 0.91315 0.00001 0.00000 0.00172 0.00172 0.91487 D36 3.05574 -0.00004 0.00000 0.00130 0.00130 3.05704 D37 0.91794 -0.00003 0.00000 0.00148 0.00148 0.91942 D38 -1.09459 0.00004 0.00000 0.00197 0.00197 -1.09261 D39 0.00649 -0.00008 0.00000 -0.00276 -0.00276 0.00372 D40 1.80762 -0.00015 0.00000 -0.00367 -0.00367 1.80395 D41 -1.78122 -0.00004 0.00000 -0.00289 -0.00289 -1.78411 D42 1.78893 -0.00004 0.00000 -0.00108 -0.00108 1.78785 D43 -1.79600 0.00004 0.00000 -0.00139 -0.00139 -1.79739 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.006422 0.001800 NO RMS Displacement 0.001614 0.001200 NO Predicted change in Energy=-2.339681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202716 0.839564 1.213445 2 1 0 0.638167 -0.073176 1.647833 3 1 0 0.003466 1.643054 1.935879 4 6 0 -0.475214 0.808212 0.010267 5 1 0 -1.221236 1.586962 -0.215272 6 6 0 -0.090264 -0.060166 -1.014809 7 1 0 -0.547050 0.068165 -2.009184 8 6 0 0.982278 -0.918136 -0.860685 9 1 0 1.211953 -1.375269 0.114022 10 1 0 1.380077 -1.462144 -1.728667 11 6 0 2.132030 1.364131 0.505474 12 1 0 2.540529 1.238556 1.519276 13 1 0 1.785539 2.378764 0.261117 14 6 0 2.513099 0.501222 -0.506396 15 1 0 2.471883 0.831258 -1.554590 16 1 0 3.225078 -0.311190 -0.297354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100639 0.000000 3 H 1.098730 1.852366 0.000000 4 C 1.381379 2.167506 2.152690 0.000000 5 H 2.151157 3.112009 2.475983 1.101757 0.000000 6 C 2.420840 2.760515 3.408269 1.397514 2.152066 7 H 3.397431 3.846880 4.283324 2.151978 2.445279 8 C 2.828293 2.669276 3.916444 2.421387 3.398168 9 H 2.670725 2.092188 3.726912 2.761319 3.847552 10 H 3.916639 3.725643 4.996620 3.408887 4.284185 11 C 2.121001 2.366952 2.579659 2.711457 3.437081 12 H 2.391254 2.314335 2.602665 3.399560 4.157033 13 H 2.404452 3.041620 2.553797 2.764157 3.145567 14 C 2.900034 2.913075 3.683306 3.048147 3.899852 15 H 3.579274 3.799477 4.351490 3.336868 4.000499 16 H 3.569512 3.245383 4.380089 3.878124 4.835228 6 7 8 9 10 6 C 0.000000 7 H 1.101773 0.000000 8 C 1.382105 2.151902 0.000000 9 H 2.167838 3.112169 1.100807 0.000000 10 H 2.153379 2.476763 1.098901 1.852382 0.000000 11 C 3.046059 3.896216 2.897768 2.916177 3.680306 12 H 3.876769 4.832493 3.569829 3.251451 4.380590 13 H 3.330917 3.991755 3.573964 3.800448 4.344677 14 C 2.711299 3.436630 2.117430 2.366246 2.575363 15 H 2.765972 3.146892 2.400168 3.039812 2.545985 16 H 3.401359 4.159714 2.390789 2.313907 2.603340 11 12 13 14 15 11 C 0.000000 12 H 1.100198 0.000000 13 H 1.099658 1.858238 0.000000 14 C 1.383368 2.155867 2.154898 0.000000 15 H 2.154835 3.101493 2.482466 1.099697 0.000000 16 H 2.155455 2.484042 3.101616 1.100284 1.858261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.400674 -1.410010 0.512902 2 1 0 0.098527 -1.044461 1.506122 3 1 0 0.302876 -2.495377 0.372834 4 6 0 1.263314 -0.685017 -0.286126 5 1 0 1.857364 -1.202485 -1.056321 6 6 0 1.246861 0.712400 -0.286978 7 1 0 1.827890 1.242616 -1.058458 8 6 0 0.366881 1.418081 0.511684 9 1 0 0.076611 1.047613 1.506809 10 1 0 0.243794 2.500893 0.370435 11 6 0 -1.447858 -0.707412 -0.253865 12 1 0 -1.986227 -1.266386 0.525970 13 1 0 -1.284754 -1.252776 -1.194728 14 6 0 -1.463944 0.675858 -0.250350 15 1 0 -1.316266 1.229483 -1.188979 16 1 0 -2.015385 1.217476 0.532713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766337 3.8583161 2.4541115 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0051078709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788749 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.427516 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070861 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025971 Diff=-0.449D-01 RMSDP= 0.242D-03. It= 5 PL= 0.550D-03 DiagD=F ESCF= 3.037748 Diff= 0.118D-01 RMSDP= 0.129D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037647 Diff=-0.100D-03 RMSDP= 0.146D-03. It= 7 PL= 0.580D-04 DiagD=F ESCF= 3.037562 Diff=-0.856D-04 RMSDP= 0.402D-04. It= 8 PL= 0.322D-04 DiagD=F ESCF= 3.037585 Diff= 0.232D-04 RMSDP= 0.304D-04. 3-point extrapolation. It= 9 PL= 0.191D-04 DiagD=F ESCF= 3.037580 Diff=-0.456D-05 RMSDP= 0.575D-04. It= 10 PL= 0.620D-04 DiagD=F ESCF= 3.037576 Diff=-0.465D-05 RMSDP= 0.388D-04. It= 11 PL= 0.237D-04 DiagD=F ESCF= 3.037584 Diff= 0.841D-05 RMSDP= 0.292D-04. It= 12 PL= 0.148D-04 DiagD=F ESCF= 3.037580 Diff=-0.421D-05 RMSDP= 0.608D-04. 3-point extrapolation. It= 13 PL= 0.254D-05 DiagD=F ESCF= 3.037568 Diff=-0.116D-04 RMSDP= 0.727D-05. It= 14 PL= 0.198D-05 DiagD=F ESCF= 3.037576 Diff= 0.721D-05 RMSDP= 0.530D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037575 Diff=-0.102D-05 RMSDP= 0.112D-04. It= 16 PL= 0.649D-06 DiagD=F ESCF= 3.037574 Diff=-0.395D-06 RMSDP= 0.128D-05. 4-point extrapolation. It= 17 PL= 0.437D-06 DiagD=F ESCF= 3.037574 Diff= 0.219D-06 RMSDP= 0.978D-06. It= 18 PL= 0.397D-06 DiagD=F ESCF= 3.037574 Diff= 0.138D-07 RMSDP= 0.674D-06. It= 19 PL= 0.203D-06 DiagD=F ESCF= 3.037574 Diff=-0.218D-07 RMSDP= 0.511D-06. It= 20 PL= 0.151D-06 DiagD=F ESCF= 3.037574 Diff=-0.129D-08 RMSDP= 0.387D-06. 3-point extrapolation. It= 21 PL= 0.110D-06 DiagD=F ESCF= 3.037574 Diff=-0.734D-09 RMSDP= 0.116D-05. It= 22 PL= 0.485D-06 DiagD=F ESCF= 3.037574 Diff=-0.249D-09 RMSDP= 0.435D-06. It= 23 PL= 0.124D-06 DiagD=F ESCF= 3.037574 Diff= 0.488D-09 RMSDP= 0.328D-06. It= 24 PL= 0.977D-07 DiagD=F ESCF= 3.037574 Diff=-0.523D-09 RMSDP= 0.748D-06. It= 25 PL= 0.426D-07 DiagD=F ESCF= 3.037574 Diff=-0.172D-08 RMSDP= 0.672D-07. Energy= 0.111630989374 NIter= 26. Dipole moment= -0.215197 -0.002239 0.049537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240635 0.000003475 0.000251929 2 1 -0.000094961 -0.000099812 0.000113755 3 1 0.000047337 0.000086398 0.000032271 4 6 -0.000125323 -0.000022490 -0.000280717 5 1 -0.000077671 0.000017019 -0.000024508 6 6 0.000266897 -0.000140292 -0.000060708 7 1 -0.000036111 -0.000050974 -0.000015953 8 6 -0.000286800 0.000025919 0.000035145 9 1 -0.000069754 -0.000078013 -0.000013742 10 1 0.000001783 0.000058151 -0.000007534 11 6 0.000196617 -0.000238620 -0.000394926 12 1 -0.000001111 -0.000035277 -0.000065814 13 1 -0.000016987 -0.000064546 0.000038294 14 6 -0.000016130 0.000489017 0.000349856 15 1 0.000021728 0.000004422 0.000029276 16 1 -0.000050148 0.000045623 0.000013375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489017 RMS 0.000151002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000543173 RMS 0.000082355 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.08786 -0.00613 0.00851 0.01357 0.02138 Eigenvalues --- 0.02200 0.02375 0.03580 0.03977 0.04362 Eigenvalues --- 0.04905 0.05146 0.05277 0.05916 0.06571 Eigenvalues --- 0.07261 0.07777 0.08047 0.08360 0.08527 Eigenvalues --- 0.09072 0.09133 0.09653 0.13161 0.15691 Eigenvalues --- 0.15824 0.17412 0.19766 0.30690 0.31089 Eigenvalues --- 0.32448 0.32637 0.32683 0.32797 0.33490 Eigenvalues --- 0.33633 0.34109 0.34188 0.37298 0.42332 Eigenvalues --- 0.44666 0.628811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01681 -0.00198 -0.08036 0.43557 0.14531 R6 R7 R8 R9 R10 1 0.02209 0.00955 0.13832 0.04757 0.00890 R11 R12 R13 R14 R15 1 -0.06734 -0.01328 -0.00028 0.44810 0.11650 R16 R17 R18 R19 R20 1 0.05757 -0.00183 -0.00795 -0.05916 -0.00795 R21 A1 A2 A3 A4 1 -0.00146 0.00908 0.04484 0.02816 -0.00588 A5 A6 A7 A8 A9 1 0.03318 -0.02678 -0.03085 0.03639 -0.00624 A10 A11 A12 A13 A14 1 0.04220 0.03488 0.00867 -0.01370 0.04227 A15 A16 A17 A18 A19 1 0.05036 0.04944 0.04808 -0.00359 -0.19111 A20 A21 A22 A23 A24 1 0.00834 -0.02964 -0.03324 -0.17902 -0.00777 A25 A26 A27 A28 A29 1 -0.06276 -0.13002 -0.00177 -0.00485 -0.15169 A30 D1 D2 D3 D4 1 -0.07084 0.24512 0.24571 0.00983 0.01042 D5 D6 D7 D8 D9 1 0.01122 0.00592 0.01379 0.00849 -0.23566 D10 D11 D12 D13 D14 1 0.00729 -0.24343 -0.00047 -0.21935 0.01850 D15 D16 D17 D18 D19 1 -0.02061 0.21724 0.00895 0.00954 0.00125 D20 D21 D22 D23 D24 1 0.01734 0.01990 -0.03065 -0.01456 -0.01200 D25 D26 D27 D28 D29 1 -0.00821 0.00788 0.01044 -0.01122 -0.01898 D30 D31 D32 D33 D34 1 -0.03078 -0.01688 -0.01016 -0.03856 -0.02466 D35 D36 D37 D38 D39 1 -0.01794 -0.00778 0.00612 0.01284 0.00926 D40 D41 D42 D43 1 -0.16023 0.07763 -0.04986 0.14888 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00967 -0.01681 0.00002 -0.08786 2 R2 0.00781 -0.00198 -0.00012 -0.00613 3 R3 0.05433 -0.08036 0.00002 0.00851 4 R4 -0.22250 0.43557 -0.00001 0.01357 5 R5 0.14570 0.14531 0.00000 0.02138 6 R6 0.17388 0.02209 0.00002 0.02200 7 R7 -0.00271 0.00955 -0.00001 0.02375 8 R8 -0.04106 0.13832 0.00006 0.03580 9 R9 0.31864 0.04757 -0.00003 0.03977 10 R10 -0.00270 0.00890 -0.00011 0.04362 11 R11 0.05403 -0.06734 -0.00007 0.04905 12 R12 0.01060 -0.01328 0.00006 0.05146 13 R13 0.00784 -0.00028 0.00000 0.05277 14 R14 -0.20873 0.44810 0.00005 0.05916 15 R15 0.08073 0.11650 -0.00001 0.06571 16 R16 0.15221 0.05757 -0.00003 0.07261 17 R17 0.02103 -0.00183 0.00003 0.07777 18 R18 0.02398 -0.00795 -0.00005 0.08047 19 R19 0.05396 -0.05916 0.00003 0.08360 20 R20 0.02266 -0.00795 0.00000 0.08527 21 R21 0.02105 -0.00146 0.00006 0.09072 22 A1 0.00104 0.00908 0.00005 0.09133 23 A2 -0.04912 0.04484 -0.00004 0.09653 24 A3 -0.03056 0.02816 -0.00006 0.13161 25 A4 -0.01265 -0.00588 -0.00004 0.15691 26 A5 -0.01353 0.03318 0.00001 0.15824 27 A6 0.02458 -0.02678 0.00003 0.17412 28 A7 0.02524 -0.03085 -0.00005 0.19766 29 A8 -0.01546 0.03639 0.00004 0.30690 30 A9 -0.01128 -0.00624 0.00001 0.31089 31 A10 -0.04368 0.04220 -0.00009 0.32448 32 A11 -0.02901 0.03488 -0.00001 0.32637 33 A12 -0.00713 0.00867 0.00005 0.32683 34 A13 -0.03605 -0.01370 0.00004 0.32797 35 A14 -0.02535 0.04227 -0.00001 0.33490 36 A15 -0.02479 0.05036 0.00008 0.33633 37 A16 -0.03561 0.04944 -0.00001 0.34109 38 A17 -0.02142 0.04808 -0.00003 0.34188 39 A18 -0.02977 -0.00359 -0.00042 0.37298 40 A19 0.19674 -0.19111 -0.00051 0.42332 41 A20 -0.05051 0.00834 0.00034 0.44666 42 A21 0.05616 -0.02964 0.00001 0.62881 43 A22 0.04822 -0.03324 0.000001000.00000 44 A23 0.17853 -0.17902 0.000001000.00000 45 A24 -0.02323 -0.00777 0.000001000.00000 46 A25 0.03990 -0.06276 0.000001000.00000 47 A26 0.18129 -0.13002 0.000001000.00000 48 A27 -0.01779 -0.00177 0.000001000.00000 49 A28 0.02926 -0.00485 0.000001000.00000 50 A29 0.13943 -0.15169 0.000001000.00000 51 A30 0.03303 -0.07084 0.000001000.00000 52 D1 -0.27771 0.24512 0.000001000.00000 53 D2 -0.28572 0.24571 0.000001000.00000 54 D3 -0.05451 0.00983 0.000001000.00000 55 D4 -0.06252 0.01042 0.000001000.00000 56 D5 0.01206 0.01122 0.000001000.00000 57 D6 0.00137 0.00592 0.000001000.00000 58 D7 0.00048 0.01379 0.000001000.00000 59 D8 -0.01021 0.00849 0.000001000.00000 60 D9 0.28786 -0.23566 0.000001000.00000 61 D10 0.06191 0.00729 0.000001000.00000 62 D11 0.28069 -0.24343 0.000001000.00000 63 D12 0.05474 -0.00047 0.000001000.00000 64 D13 0.22874 -0.21935 0.000001000.00000 65 D14 0.00068 0.01850 0.000001000.00000 66 D15 -0.00093 -0.02061 0.000001000.00000 67 D16 -0.22899 0.21724 0.000001000.00000 68 D17 -0.01927 0.00895 0.000001000.00000 69 D18 -0.02728 0.00954 0.000001000.00000 70 D19 -0.00248 0.00125 0.000001000.00000 71 D20 0.03110 0.01734 0.000001000.00000 72 D21 -0.01704 0.01990 0.000001000.00000 73 D22 0.03800 -0.03065 0.000001000.00000 74 D23 0.07158 -0.01456 0.000001000.00000 75 D24 0.02344 -0.01200 0.000001000.00000 76 D25 0.00839 -0.00821 0.000001000.00000 77 D26 0.04197 0.00788 0.000001000.00000 78 D27 -0.00617 0.01044 0.000001000.00000 79 D28 0.05502 -0.01122 0.000001000.00000 80 D29 0.04785 -0.01898 0.000001000.00000 81 D30 -0.03964 -0.03078 0.000001000.00000 82 D31 -0.06933 -0.01688 0.000001000.00000 83 D32 -0.04184 -0.01016 0.000001000.00000 84 D33 -0.03142 -0.03856 0.000001000.00000 85 D34 -0.06110 -0.02466 0.000001000.00000 86 D35 -0.03361 -0.01794 0.000001000.00000 87 D36 -0.06138 -0.00778 0.000001000.00000 88 D37 -0.09107 0.00612 0.000001000.00000 89 D38 -0.06358 0.01284 0.000001000.00000 90 D39 0.02549 0.00926 0.000001000.00000 91 D40 0.20307 -0.16023 0.000001000.00000 92 D41 -0.02500 0.07763 0.000001000.00000 93 D42 0.05116 -0.04986 0.000001000.00000 94 D43 -0.17850 0.14888 0.000001000.00000 RFO step: Lambda0=5.783445181D-09 Lambda=-6.13451246D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.03118989 RMS(Int)= 0.00065906 Iteration 2 RMS(Cart)= 0.00066269 RMS(Int)= 0.00016247 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07991 0.00005 0.00000 0.00163 0.00165 2.08155 R2 2.07630 0.00008 0.00000 0.00355 0.00355 2.07985 R3 2.61043 0.00037 0.00000 0.01238 0.01247 2.62290 R4 4.00811 -0.00003 0.00000 -0.00627 -0.00641 4.00170 R5 4.54376 -0.00005 0.00000 -0.04112 -0.04092 4.50283 R6 4.47289 0.00010 0.00000 -0.01558 -0.01562 4.45727 R7 2.08202 0.00007 0.00000 0.00314 0.00314 2.08516 R8 2.64092 0.00003 0.00000 0.00043 0.00053 2.64145 R9 5.22350 0.00002 0.00000 0.05346 0.05336 5.27686 R10 2.08205 0.00002 0.00000 0.00088 0.00088 2.08293 R11 2.61180 -0.00026 0.00000 -0.00871 -0.00865 2.60315 R12 2.08022 -0.00003 0.00000 -0.00077 -0.00073 2.07949 R13 2.07662 -0.00002 0.00000 -0.00155 -0.00155 2.07507 R14 4.00136 0.00013 0.00000 0.01725 0.01717 4.01853 R15 4.53566 0.00002 0.00000 0.00077 0.00098 4.53664 R16 4.47156 0.00008 0.00000 -0.00581 -0.00589 4.46567 R17 2.07907 -0.00006 0.00000 -0.00195 -0.00195 2.07713 R18 2.07805 -0.00004 0.00000 -0.00199 -0.00205 2.07600 R19 2.61419 -0.00054 0.00000 -0.01984 -0.01994 2.59425 R20 2.07813 -0.00003 0.00000 -0.00184 -0.00194 2.07619 R21 2.07924 -0.00006 0.00000 -0.00277 -0.00277 2.07647 A1 2.00280 -0.00002 0.00000 -0.00023 -0.00029 2.00251 A2 2.11659 -0.00001 0.00000 0.00400 0.00401 2.12060 A3 2.09474 0.00004 0.00000 -0.00407 -0.00398 2.09076 A4 2.08813 0.00006 0.00000 0.00062 0.00067 2.08880 A5 2.11507 -0.00005 0.00000 0.00460 0.00445 2.11952 A6 2.06640 0.00000 0.00000 -0.00388 -0.00384 2.06256 A7 2.06624 0.00002 0.00000 0.00184 0.00187 2.06811 A8 2.11495 -0.00001 0.00000 -0.00063 -0.00075 2.11420 A9 2.08826 -0.00001 0.00000 0.00023 0.00028 2.08854 A10 2.11582 0.00004 0.00000 0.00256 0.00244 2.11826 A11 2.09457 -0.00005 0.00000 0.00046 0.00049 2.09505 A12 2.00234 0.00001 0.00000 0.00351 0.00346 2.00580 A13 2.01204 0.00002 0.00000 0.00093 0.00094 2.01299 A14 2.09502 -0.00002 0.00000 -0.00631 -0.00635 2.08867 A15 2.09417 -0.00001 0.00000 0.00475 0.00487 2.09903 A16 2.09401 0.00003 0.00000 0.00387 0.00392 2.09793 A17 2.09423 -0.00005 0.00000 0.00044 0.00046 2.09468 A18 2.01190 0.00001 0.00000 0.00278 0.00265 2.01455 A19 1.54775 0.00005 0.00000 -0.00577 -0.00572 1.54203 A20 1.77580 -0.00001 0.00000 -0.00723 -0.00694 1.76885 A21 1.73280 -0.00007 0.00000 0.01339 0.01294 1.74574 A22 1.73511 0.00000 0.00000 -0.00462 -0.00480 1.73031 A23 1.55017 -0.00001 0.00000 -0.01115 -0.01113 1.53904 A24 1.77449 0.00001 0.00000 -0.00055 -0.00039 1.77411 A25 1.57273 -0.00004 0.00000 0.01386 0.01427 1.58700 A26 1.58655 -0.00001 0.00000 -0.01888 -0.01864 1.56792 A27 1.91819 0.00006 0.00000 0.00631 0.00552 1.92371 A28 1.91917 0.00006 0.00000 0.00110 0.00047 1.91964 A29 1.58539 -0.00005 0.00000 -0.00747 -0.00728 1.57811 A30 1.57546 0.00000 0.00000 -0.01030 -0.01004 1.56542 D1 2.72097 -0.00002 0.00000 -0.02128 -0.02122 2.69975 D2 -0.59982 -0.00004 0.00000 -0.01294 -0.01302 -0.61284 D3 -0.00950 -0.00005 0.00000 -0.02034 -0.02039 -0.02989 D4 2.95289 -0.00006 0.00000 -0.01200 -0.01219 2.94070 D5 -2.96360 0.00001 0.00000 -0.01858 -0.01843 -2.98203 D6 0.00003 0.00000 0.00000 -0.00928 -0.00921 -0.00918 D7 0.00097 0.00000 0.00000 -0.00991 -0.00992 -0.00895 D8 2.96460 -0.00001 0.00000 -0.00060 -0.00070 2.96390 D9 0.60354 0.00004 0.00000 -0.00787 -0.00778 0.59576 D10 -2.95323 0.00005 0.00000 0.01131 0.01143 -2.94180 D11 -2.71823 0.00003 0.00000 0.00172 0.00171 -2.71652 D12 0.00819 0.00004 0.00000 0.02089 0.02091 0.02911 D13 -2.69511 0.00002 0.00000 -0.05054 -0.05082 -2.74593 D14 0.00002 0.00001 0.00000 -0.03184 -0.03186 -0.03184 D15 0.00284 0.00001 0.00000 -0.05195 -0.05197 -0.04913 D16 2.69797 -0.00001 0.00000 -0.03324 -0.03301 2.66496 D17 -1.91942 0.00000 0.00000 -0.01900 -0.01910 -1.93851 D18 1.04298 -0.00002 0.00000 -0.01066 -0.01090 1.03208 D19 -0.92060 0.00003 0.00000 0.06624 0.06613 -0.85446 D20 -2.93273 0.00001 0.00000 0.06524 0.06527 -2.86746 D21 1.21239 0.00001 0.00000 0.06678 0.06678 1.27917 D22 1.08691 0.00002 0.00000 0.06422 0.06416 1.15107 D23 -0.92522 0.00000 0.00000 0.06322 0.06329 -0.86193 D24 -3.06328 0.00000 0.00000 0.06476 0.06480 -2.99848 D25 -3.04101 0.00004 0.00000 0.06222 0.06215 -2.97886 D26 1.23004 0.00002 0.00000 0.06122 0.06129 1.29133 D27 -0.90802 0.00001 0.00000 0.06276 0.06280 -0.84522 D28 -1.04341 0.00004 0.00000 0.00771 0.00792 -1.03548 D29 1.91802 0.00004 0.00000 0.01729 0.01741 1.93542 D30 0.90157 0.00007 0.00000 0.04945 0.04940 0.95097 D31 -1.23605 0.00004 0.00000 0.04823 0.04819 -1.18786 D32 3.03510 0.00003 0.00000 0.04573 0.04570 3.08079 D33 -1.21866 0.00003 0.00000 0.04923 0.04920 -1.16946 D34 2.92690 0.00000 0.00000 0.04801 0.04800 2.97489 D35 0.91487 -0.00001 0.00000 0.04551 0.04550 0.96036 D36 3.05704 0.00002 0.00000 0.04810 0.04809 3.10513 D37 0.91942 -0.00001 0.00000 0.04689 0.04688 0.96630 D38 -1.09261 -0.00002 0.00000 0.04438 0.04438 -1.04823 D39 0.00372 0.00004 0.00000 -0.06236 -0.06240 -0.05868 D40 1.80395 0.00004 0.00000 -0.06907 -0.06929 1.73466 D41 -1.78411 0.00002 0.00000 -0.05036 -0.05033 -1.83444 D42 1.78785 0.00002 0.00000 -0.04383 -0.04394 1.74392 D43 -1.79739 0.00001 0.00000 -0.04524 -0.04508 -1.84247 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.129278 0.001800 NO RMS Displacement 0.031169 0.001200 NO Predicted change in Energy=-3.071806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200853 0.856470 1.205939 2 1 0 0.624116 -0.050390 1.666136 3 1 0 0.004269 1.680589 1.908449 4 6 0 -0.474269 0.807373 -0.005788 5 1 0 -1.224918 1.580022 -0.244690 6 6 0 -0.089902 -0.075148 -1.019317 7 1 0 -0.556539 0.029297 -2.012432 8 6 0 0.983013 -0.923536 -0.855991 9 1 0 1.224023 -1.359934 0.125025 10 1 0 1.387025 -1.471016 -1.717862 11 6 0 2.145621 1.344530 0.524812 12 1 0 2.560064 1.170145 1.527807 13 1 0 1.814263 2.372766 0.325328 14 6 0 2.505966 0.520228 -0.512156 15 1 0 2.421047 0.868930 -1.550558 16 1 0 3.228419 -0.290517 -0.344345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101511 0.000000 3 H 1.100607 1.854512 0.000000 4 C 1.387978 2.176588 2.157732 0.000000 5 H 2.158860 3.119042 2.481335 1.103419 0.000000 6 C 2.429860 2.778865 3.415157 1.397793 2.151254 7 H 3.408192 3.864215 4.291221 2.153786 2.444666 8 C 2.834034 2.693012 3.921930 2.417139 3.393589 9 H 2.669775 2.109458 3.730037 2.756543 3.844131 10 H 3.920817 3.748553 4.999476 3.403920 4.278003 11 C 2.117607 2.358686 2.571532 2.726517 3.465275 12 H 2.401639 2.292758 2.633919 3.419166 4.199505 13 H 2.382797 3.014283 2.502291 2.792395 3.192176 14 C 2.894556 2.934607 3.669366 3.036554 3.887698 15 H 3.539448 3.797529 4.297014 3.282218 3.937512 16 H 3.589584 3.298801 4.399486 3.876838 4.831258 6 7 8 9 10 6 C 0.000000 7 H 1.102241 0.000000 8 C 1.377528 2.148363 0.000000 9 H 2.164854 3.109516 1.100419 0.000000 10 H 2.148889 2.472883 1.098081 1.853414 0.000000 11 C 3.065516 3.933080 2.898689 2.885012 3.678635 12 H 3.880840 4.852633 3.543034 3.186550 4.345817 13 H 3.380266 4.071569 3.598902 3.784382 4.373993 14 C 2.711128 3.445399 2.126514 2.363130 2.582791 15 H 2.734660 3.127991 2.400687 3.034514 2.563697 16 H 3.393114 4.148578 2.388377 2.319819 2.582801 11 12 13 14 15 11 C 0.000000 12 H 1.099169 0.000000 13 H 1.098573 1.857007 0.000000 14 C 1.372816 2.141674 2.147494 0.000000 15 H 2.146908 3.096189 2.479648 1.098673 0.000000 16 H 2.145055 2.466816 3.088911 1.098820 1.857717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.275843 1.445383 0.498157 2 1 0 -0.005632 1.080565 1.501762 3 1 0 -0.083038 2.515829 0.329909 4 6 0 -1.204716 0.779815 -0.289686 5 1 0 -1.764710 1.335320 -1.061278 6 6 0 -1.309313 -0.613963 -0.273367 7 1 0 -1.951992 -1.101880 -1.024257 8 6 0 -0.484470 -1.380880 0.519764 9 1 0 -0.141825 -1.024492 1.502874 10 1 0 -0.448678 -2.469963 0.384126 11 6 0 1.513842 0.579947 -0.231437 12 1 0 2.091849 1.050677 0.576334 13 1 0 1.422087 1.173446 -1.151330 14 6 0 1.396279 -0.787119 -0.275404 15 1 0 1.163885 -1.291672 -1.223298 16 1 0 1.903381 -1.406923 0.476990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3869283 3.8481918 2.4473597 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0117051322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 100.957051 Diff= 0.966D+02 RMSDP= 0.243D+00. It= 2 PL= 0.440D-01 DiagD=T ESCF= 20.064880 Diff=-0.809D+02 RMSDP= 0.457D-01. It= 3 PL= 0.253D-01 DiagD=F ESCF= 6.054624 Diff=-0.140D+02 RMSDP= 0.419D-01. It= 4 PL= 0.657D-02 DiagD=F ESCF= -0.803821 Diff=-0.686D+01 RMSDP= 0.694D-02. It= 5 PL= 0.501D-02 DiagD=F ESCF= 3.118248 Diff= 0.392D+01 RMSDP= 0.326D-02. It= 6 PL= 0.167D-02 DiagD=F ESCF= 3.058403 Diff=-0.598D-01 RMSDP= 0.175D-02. It= 7 PL= 0.546D-03 DiagD=F ESCF= 3.045097 Diff=-0.133D-01 RMSDP= 0.602D-03. It= 8 PL= 0.243D-03 DiagD=F ESCF= 3.046908 Diff= 0.181D-02 RMSDP= 0.413D-03. It= 9 PL= 0.162D-03 DiagD=F ESCF= 3.046114 Diff=-0.794D-03 RMSDP= 0.785D-03. It= 10 PL= 0.764D-04 DiagD=F ESCF= 3.044199 Diff=-0.191D-02 RMSDP= 0.136D-03. 4-point extrapolation. It= 11 PL= 0.441D-04 DiagD=F ESCF= 3.045206 Diff= 0.101D-02 RMSDP= 0.690D-04. It= 12 PL= 0.171D-04 DiagD=F ESCF= 3.045319 Diff= 0.114D-03 RMSDP= 0.849D-04. It= 13 PL= 0.112D-04 DiagD=F ESCF= 3.045158 Diff=-0.162D-03 RMSDP= 0.313D-04. It= 14 PL= 0.739D-05 DiagD=F ESCF= 3.045161 Diff= 0.314D-05 RMSDP= 0.214D-04. 3-point extrapolation. It= 15 PL= 0.552D-05 DiagD=F ESCF= 3.045159 Diff=-0.219D-05 RMSDP= 0.483D-04. It= 16 PL= 0.243D-04 DiagD=F ESCF= 3.045157 Diff=-0.157D-05 RMSDP= 0.233D-04. It= 17 PL= 0.851D-05 DiagD=F ESCF= 3.045160 Diff= 0.304D-05 RMSDP= 0.200D-04. It= 18 PL= 0.580D-05 DiagD=F ESCF= 3.045158 Diff=-0.185D-05 RMSDP= 0.442D-04. It= 19 PL= 0.418D-05 DiagD=F ESCF= 3.045152 Diff=-0.579D-05 RMSDP= 0.537D-05. 4-point extrapolation. It= 20 PL= 0.288D-05 DiagD=F ESCF= 3.045156 Diff= 0.360D-05 RMSDP= 0.217D-05. It= 21 PL= 0.492D-06 DiagD=F ESCF= 3.045156 Diff= 0.263D-06 RMSDP= 0.208D-05. It= 22 PL= 0.489D-06 DiagD=F ESCF= 3.045156 Diff=-0.301D-06 RMSDP= 0.107D-05. It= 23 PL= 0.272D-06 DiagD=F ESCF= 3.045156 Diff=-0.332D-08 RMSDP= 0.769D-06. 3-point extrapolation. It= 24 PL= 0.196D-06 DiagD=F ESCF= 3.045156 Diff=-0.280D-08 RMSDP= 0.167D-05. It= 25 PL= 0.855D-06 DiagD=F ESCF= 3.045156 Diff=-0.220D-08 RMSDP= 0.846D-06. It= 26 PL= 0.307D-06 DiagD=F ESCF= 3.045156 Diff= 0.418D-08 RMSDP= 0.723D-06. It= 27 PL= 0.210D-06 DiagD=F ESCF= 3.045156 Diff=-0.243D-08 RMSDP= 0.154D-05. It= 28 PL= 0.145D-06 DiagD=F ESCF= 3.045156 Diff=-0.706D-08 RMSDP= 0.206D-06. 4-point extrapolation. It= 29 PL= 0.946D-07 DiagD=F ESCF= 3.045156 Diff= 0.421D-08 RMSDP= 0.894D-07. Energy= 0.111909609859 NIter= 30. Dipole moment= 0.209217 -0.016432 0.049146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005517902 -0.000440762 -0.005978602 2 1 -0.000569338 0.000381831 -0.000940530 3 1 -0.000087987 -0.001110943 -0.000762806 4 6 0.002123257 0.001391715 0.007754014 5 1 0.001232658 -0.000414849 0.000621185 6 6 -0.002043532 0.001267403 0.000205235 7 1 0.000242885 0.000571723 0.000127395 8 6 0.001113736 -0.003147800 0.000265884 9 1 0.000096666 -0.000229577 0.000162880 10 1 0.000222762 -0.000598512 -0.000266117 11 6 -0.000804360 0.005997613 0.005600175 12 1 0.000035599 0.000420872 0.001429213 13 1 -0.000546858 0.001044030 -0.000047274 14 6 0.003380284 -0.004074516 -0.006916019 15 1 0.000636327 0.000304907 -0.000959738 16 1 0.000485802 -0.001363136 -0.000294895 ------------------------------------------------------------------- Cartesian Forces: Max 0.007754014 RMS 0.002530137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009972489 RMS 0.001521384 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 17 18 19 20 21 22 Eigenvalues --- -0.08727 -0.00347 0.00330 0.01549 0.02136 Eigenvalues --- 0.02188 0.02367 0.03514 0.03943 0.04235 Eigenvalues --- 0.04835 0.05105 0.05261 0.05921 0.06556 Eigenvalues --- 0.07220 0.07788 0.08030 0.08391 0.08572 Eigenvalues --- 0.09042 0.09155 0.09671 0.13095 0.15736 Eigenvalues --- 0.15842 0.17549 0.19779 0.30762 0.31158 Eigenvalues --- 0.32530 0.32638 0.32697 0.32865 0.33490 Eigenvalues --- 0.33647 0.34109 0.34191 0.37699 0.42792 Eigenvalues --- 0.45107 0.629531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01595 -0.00064 -0.07521 0.43177 0.15814 R6 R7 R8 R9 R10 1 0.02643 0.01064 0.13773 0.09072 0.00918 R11 R12 R13 R14 R15 1 -0.07021 -0.01344 -0.00086 0.46109 0.12550 R16 R17 R18 R19 R20 1 0.06460 -0.00223 -0.00836 -0.06777 -0.00869 R21 A1 A2 A3 A4 1 -0.00257 0.00872 0.04535 0.02663 -0.00560 A5 A6 A7 A8 A9 1 0.03425 -0.02791 -0.03097 0.03781 -0.00694 A10 A11 A12 A13 A14 1 0.04233 0.03244 0.00884 -0.01554 0.04030 A15 A16 A17 A18 A19 1 0.05103 0.05085 0.04592 -0.00484 -0.18649 A20 A21 A22 A23 A24 1 0.00202 -0.02399 -0.03263 -0.18052 -0.01109 A25 A26 A27 A28 A29 1 -0.06429 -0.11988 -0.00249 -0.00195 -0.15249 A30 D1 D2 D3 D4 1 -0.07772 0.23136 0.23367 0.00052 0.00283 D5 D6 D7 D8 D9 1 0.00852 0.00695 0.01279 0.01122 -0.23154 D10 D11 D12 D13 D14 1 0.01793 -0.23535 0.01413 -0.22844 0.01600 D15 D16 D17 D18 D19 1 -0.03908 0.20536 0.00377 0.00608 0.01783 D20 D21 D22 D23 D24 1 0.03565 0.03267 -0.01191 0.00591 0.00293 D25 D26 D27 D28 D29 1 0.00889 0.02671 0.02373 -0.00526 -0.00907 D30 D31 D32 D33 D34 1 -0.02485 -0.01335 -0.00845 -0.03526 -0.02376 D35 D36 D37 D38 D39 1 -0.01886 -0.00522 0.00629 0.01118 0.00174 D40 D41 D42 D43 1 -0.16642 0.07801 -0.06028 0.12908 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00995 -0.01595 0.00163 -0.08727 2 R2 0.00806 -0.00064 0.00066 -0.00347 3 R3 0.05567 -0.07521 -0.00067 0.00330 4 R4 -0.22231 0.43177 0.00102 0.01549 5 R5 0.14487 0.15814 0.00006 0.02136 6 R6 0.17375 0.02643 0.00008 0.02188 7 R7 -0.00246 0.01064 0.00009 0.02367 8 R8 -0.04151 0.13773 0.00017 0.03514 9 R9 0.32309 0.09072 -0.00011 0.03943 10 R10 -0.00264 0.00918 -0.00004 0.04235 11 R11 0.05278 -0.07021 -0.00007 0.04835 12 R12 0.01029 -0.01344 0.00026 0.05105 13 R13 0.00768 -0.00086 0.00007 0.05261 14 R14 -0.20633 0.46109 0.00012 0.05921 15 R15 0.08207 0.12550 -0.00013 0.06556 16 R16 0.15360 0.06460 -0.00045 0.07220 17 R17 0.02092 -0.00223 0.00028 0.07788 18 R18 0.02356 -0.00836 -0.00049 0.08030 19 R19 0.05265 -0.06777 0.00002 0.08391 20 R20 0.02249 -0.00869 0.00026 0.08572 21 R21 0.02087 -0.00257 0.00004 0.09042 22 A1 0.00194 0.00872 0.00011 0.09155 23 A2 -0.04996 0.04535 0.00023 0.09671 24 A3 -0.03096 0.02663 0.00067 0.13095 25 A4 -0.01249 -0.00560 0.00067 0.15736 26 A5 -0.01322 0.03425 -0.00026 0.15842 27 A6 0.02420 -0.02791 -0.00063 0.17549 28 A7 0.02573 -0.03097 0.00119 0.19779 29 A8 -0.01606 0.03781 -0.00057 0.30762 30 A9 -0.01107 -0.00694 -0.00074 0.31158 31 A10 -0.04143 0.04233 0.00093 0.32530 32 A11 -0.02828 0.03244 0.00035 0.32638 33 A12 -0.00577 0.00884 -0.00091 0.32697 34 A13 -0.03663 -0.01554 0.00004 0.32865 35 A14 -0.02627 0.04030 0.00028 0.33490 36 A15 -0.02363 0.05103 -0.00102 0.33647 37 A16 -0.03440 0.05085 0.00005 0.34109 38 A17 -0.02035 0.04592 0.00073 0.34191 39 A18 -0.02774 -0.00484 0.00626 0.37699 40 A19 0.19591 -0.18649 0.00677 0.42792 41 A20 -0.05114 0.00202 -0.01095 0.45107 42 A21 0.05782 -0.02399 -0.00019 0.62953 43 A22 0.04807 -0.03263 0.000001000.00000 44 A23 0.17736 -0.18052 0.000001000.00000 45 A24 -0.02406 -0.01109 0.000001000.00000 46 A25 0.04137 -0.06429 0.000001000.00000 47 A26 0.17959 -0.11988 0.000001000.00000 48 A27 -0.01755 -0.00249 0.000001000.00000 49 A28 0.03014 -0.00195 0.000001000.00000 50 A29 0.13870 -0.15249 0.000001000.00000 51 A30 0.03088 -0.07772 0.000001000.00000 52 D1 -0.27946 0.23136 0.000001000.00000 53 D2 -0.28752 0.23367 0.000001000.00000 54 D3 -0.05595 0.00052 0.000001000.00000 55 D4 -0.06401 0.00283 0.000001000.00000 56 D5 0.01065 0.00852 0.000001000.00000 57 D6 0.00022 0.00695 0.000001000.00000 58 D7 -0.00070 0.01279 0.000001000.00000 59 D8 -0.01114 0.01122 0.000001000.00000 60 D9 0.28755 -0.23154 0.000001000.00000 61 D10 0.06285 0.01793 0.000001000.00000 62 D11 0.28049 -0.23535 0.000001000.00000 63 D12 0.05579 0.01413 0.000001000.00000 64 D13 0.22489 -0.22844 0.000001000.00000 65 D14 -0.00213 0.01600 0.000001000.00000 66 D15 -0.00490 -0.03908 0.000001000.00000 67 D16 -0.23193 0.20536 0.000001000.00000 68 D17 -0.02042 0.00377 0.000001000.00000 69 D18 -0.02848 0.00608 0.000001000.00000 70 D19 0.00307 0.01783 0.000001000.00000 71 D20 0.03655 0.03565 0.000001000.00000 72 D21 -0.01167 0.03267 0.000001000.00000 73 D22 0.04264 -0.01191 0.000001000.00000 74 D23 0.07612 0.00591 0.000001000.00000 75 D24 0.02790 0.00293 0.000001000.00000 76 D25 0.01236 0.00889 0.000001000.00000 77 D26 0.04584 0.02671 0.000001000.00000 78 D27 -0.00238 0.02373 0.000001000.00000 79 D28 0.05526 -0.00526 0.000001000.00000 80 D29 0.04820 -0.00907 0.000001000.00000 81 D30 -0.03607 -0.02485 0.000001000.00000 82 D31 -0.06629 -0.01335 0.000001000.00000 83 D32 -0.03837 -0.00845 0.000001000.00000 84 D33 -0.02698 -0.03526 0.000001000.00000 85 D34 -0.05720 -0.02376 0.000001000.00000 86 D35 -0.02929 -0.01886 0.000001000.00000 87 D36 -0.05734 -0.00522 0.000001000.00000 88 D37 -0.08756 0.00629 0.000001000.00000 89 D38 -0.05964 0.01118 0.000001000.00000 90 D39 0.01985 0.00174 0.000001000.00000 91 D40 0.19805 -0.16642 0.000001000.00000 92 D41 -0.02898 0.07801 0.000001000.00000 93 D42 0.04669 -0.06028 0.000001000.00000 94 D43 -0.18310 0.12908 0.000001000.00000 RFO step: Lambda0=3.036872471D-05 Lambda=-3.61279717D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.067 Iteration 1 RMS(Cart)= 0.02683362 RMS(Int)= 0.00061813 Iteration 2 RMS(Cart)= 0.00055295 RMS(Int)= 0.00014550 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00014550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08155 -0.00101 0.00000 -0.00211 -0.00207 2.07949 R2 2.07985 -0.00130 0.00000 -0.00133 -0.00133 2.07851 R3 2.62290 -0.00820 0.00000 -0.01083 -0.01061 2.61229 R4 4.00170 0.00142 0.00000 -0.02116 -0.02090 3.98080 R5 4.50283 0.00092 0.00000 0.05071 0.05091 4.55374 R6 4.45727 0.00020 0.00000 -0.00688 -0.00698 4.45029 R7 2.08516 -0.00126 0.00000 -0.00216 -0.00216 2.08300 R8 2.64145 0.00127 0.00000 -0.00293 -0.00300 2.63845 R9 5.27686 -0.00050 0.00000 0.16292 0.16234 5.43920 R10 2.08293 -0.00016 0.00000 0.00041 0.00041 2.08334 R11 2.60315 0.00330 0.00000 0.00515 0.00517 2.60832 R12 2.07949 0.00000 0.00000 -0.00053 -0.00052 2.07897 R13 2.07507 0.00059 0.00000 0.00114 0.00114 2.07622 R14 4.01853 -0.00006 0.00000 0.02522 0.02535 4.04388 R15 4.53664 0.00131 0.00000 0.03236 0.03242 4.56906 R16 4.46567 0.00059 0.00000 0.00926 0.00925 4.47492 R17 2.07713 0.00125 0.00000 0.00495 0.00495 2.08208 R18 2.07600 0.00086 0.00000 0.00270 0.00278 2.07878 R19 2.59425 0.00997 0.00000 0.02078 0.02085 2.61510 R20 2.07619 0.00035 0.00000 0.00024 0.00021 2.07640 R21 2.07647 0.00128 0.00000 0.00294 0.00294 2.07941 A1 2.00251 0.00033 0.00000 0.00254 0.00251 2.00502 A2 2.12060 -0.00016 0.00000 -0.00212 -0.00253 2.11806 A3 2.09076 -0.00043 0.00000 -0.01044 -0.01044 2.08031 A4 2.08880 -0.00096 0.00000 -0.00505 -0.00490 2.08390 A5 2.11952 0.00076 0.00000 0.00423 0.00394 2.12346 A6 2.06256 0.00022 0.00000 0.00132 0.00143 2.06399 A7 2.06811 -0.00046 0.00000 -0.00343 -0.00339 2.06472 A8 2.11420 0.00051 0.00000 0.00826 0.00806 2.12226 A9 2.08854 0.00000 0.00000 -0.00255 -0.00252 2.08603 A10 2.11826 -0.00063 0.00000 0.00284 0.00282 2.12108 A11 2.09505 0.00087 0.00000 -0.00227 -0.00229 2.09276 A12 2.00580 -0.00016 0.00000 0.00358 0.00355 2.00935 A13 2.01299 -0.00048 0.00000 -0.01099 -0.01131 2.00168 A14 2.08867 0.00022 0.00000 -0.01169 -0.01175 2.07692 A15 2.09903 0.00056 0.00000 0.00812 0.00788 2.10691 A16 2.09793 -0.00019 0.00000 0.00936 0.00934 2.10727 A17 2.09468 0.00102 0.00000 -0.00222 -0.00233 2.09235 A18 2.01455 -0.00046 0.00000 -0.00035 -0.00038 2.01417 A19 1.54203 -0.00033 0.00000 0.00683 0.00666 1.54869 A20 1.76885 -0.00060 0.00000 -0.01117 -0.01104 1.75781 A21 1.74574 0.00152 0.00000 0.02918 0.02945 1.77519 A22 1.73031 -0.00029 0.00000 0.00071 0.00077 1.73107 A23 1.53904 0.00034 0.00000 -0.00686 -0.00692 1.53212 A24 1.77411 -0.00034 0.00000 -0.00455 -0.00454 1.76957 A25 1.58700 0.00073 0.00000 -0.00136 -0.00120 1.58580 A26 1.56792 -0.00040 0.00000 0.03700 0.03724 1.60515 A27 1.92371 -0.00109 0.00000 -0.00237 -0.00302 1.92069 A28 1.91964 -0.00131 0.00000 0.00099 0.00093 1.92057 A29 1.57811 0.00065 0.00000 0.00534 0.00531 1.58342 A30 1.56542 -0.00025 0.00000 -0.02370 -0.02375 1.54167 D1 2.69975 -0.00020 0.00000 -0.04776 -0.04781 2.65194 D2 -0.61284 0.00001 0.00000 -0.04422 -0.04439 -0.65723 D3 -0.02989 0.00045 0.00000 -0.01989 -0.01988 -0.04978 D4 2.94070 0.00066 0.00000 -0.01634 -0.01647 2.92424 D5 -2.98203 -0.00030 0.00000 -0.00701 -0.00696 -2.98899 D6 -0.00918 -0.00003 0.00000 0.00815 0.00813 -0.00105 D7 -0.00895 -0.00021 0.00000 -0.00413 -0.00419 -0.01314 D8 2.96390 0.00006 0.00000 0.01103 0.01090 2.97480 D9 0.59576 -0.00074 0.00000 0.00651 0.00657 0.60233 D10 -2.94180 -0.00055 0.00000 0.01955 0.01960 -2.92220 D11 -2.71652 -0.00051 0.00000 0.02178 0.02177 -2.69475 D12 0.02911 -0.00032 0.00000 0.03482 0.03480 0.06390 D13 -2.74593 -0.00078 0.00000 -0.02789 -0.02796 -2.77389 D14 -0.03184 0.00008 0.00000 -0.00986 -0.00990 -0.04174 D15 -0.04913 -0.00012 0.00000 -0.06778 -0.06787 -0.11701 D16 2.66496 0.00074 0.00000 -0.04974 -0.04981 2.61515 D17 -1.93851 0.00033 0.00000 -0.02176 -0.02189 -1.96040 D18 1.03208 0.00054 0.00000 -0.01822 -0.01847 1.01361 D19 -0.85446 -0.00060 0.00000 0.05482 0.05495 -0.79952 D20 -2.86746 -0.00012 0.00000 0.06520 0.06537 -2.80209 D21 1.27917 -0.00030 0.00000 0.04082 0.04083 1.32000 D22 1.15107 -0.00036 0.00000 0.05815 0.05817 1.20924 D23 -0.86193 0.00012 0.00000 0.06853 0.06860 -0.79333 D24 -2.99848 -0.00007 0.00000 0.04415 0.04405 -2.95443 D25 -2.97886 -0.00049 0.00000 0.05348 0.05352 -2.92534 D26 1.29133 0.00000 0.00000 0.06386 0.06394 1.35528 D27 -0.84522 -0.00019 0.00000 0.03948 0.03940 -0.80582 D28 -1.03548 -0.00084 0.00000 0.01365 0.01376 -1.02172 D29 1.93542 -0.00061 0.00000 0.02893 0.02896 1.96438 D30 0.95097 -0.00124 0.00000 0.00628 0.00626 0.95723 D31 -1.18786 -0.00100 0.00000 -0.00650 -0.00652 -1.19438 D32 3.08079 -0.00054 0.00000 -0.00600 -0.00599 3.07481 D33 -1.16946 -0.00064 0.00000 0.00452 0.00451 -1.16495 D34 2.97489 -0.00040 0.00000 -0.00826 -0.00826 2.96663 D35 0.96036 0.00006 0.00000 -0.00776 -0.00774 0.95263 D36 3.10513 -0.00053 0.00000 0.00260 0.00259 3.10772 D37 0.96630 -0.00028 0.00000 -0.01018 -0.01019 0.95611 D38 -1.04823 0.00018 0.00000 -0.00968 -0.00966 -1.05789 D39 -0.05868 -0.00091 0.00000 -0.03073 -0.03066 -0.08934 D40 1.73466 -0.00108 0.00000 -0.01859 -0.01852 1.71614 D41 -1.83444 -0.00022 0.00000 -0.00056 -0.00045 -1.83489 D42 1.74392 -0.00061 0.00000 -0.04003 -0.04011 1.70381 D43 -1.84247 0.00005 0.00000 -0.07992 -0.08002 -1.92249 Item Value Threshold Converged? Maximum Force 0.009972 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.121542 0.001800 NO RMS Displacement 0.026906 0.001200 NO Predicted change in Energy=-3.941034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202656 0.873866 1.191232 2 1 0 0.609594 -0.025924 1.676719 3 1 0 0.003092 1.715865 1.870199 4 6 0 -0.481873 0.797314 -0.007305 5 1 0 -1.248985 1.553409 -0.241551 6 6 0 -0.097797 -0.089012 -1.015423 7 1 0 -0.586502 -0.004245 -1.999999 8 6 0 0.985344 -0.931037 -0.864018 9 1 0 1.242053 -1.368307 0.112306 10 1 0 1.390859 -1.463962 -1.735029 11 6 0 2.149933 1.347297 0.541993 12 1 0 2.554347 1.131412 1.543884 13 1 0 1.878581 2.399877 0.373061 14 6 0 2.508653 0.531155 -0.516437 15 1 0 2.424093 0.885931 -1.552924 16 1 0 3.219002 -0.293833 -0.356350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100418 0.000000 3 H 1.099902 1.854483 0.000000 4 C 1.382364 2.169092 2.145681 0.000000 5 H 2.149862 3.102962 2.460402 1.102276 0.000000 6 C 2.426258 2.784243 3.405080 1.396206 2.149805 7 H 3.402617 3.866442 4.276077 2.150412 2.440760 8 C 2.845053 2.723189 3.930248 2.423609 3.398848 9 H 2.696622 2.156243 3.759964 2.770586 3.855764 10 H 3.929411 3.783960 5.003485 3.406688 4.278292 11 C 2.106547 2.354991 2.551255 2.744196 3.494148 12 H 2.391891 2.266966 2.637607 3.425849 4.222700 13 H 2.409738 3.032220 2.495346 2.878303 3.297867 14 C 2.889845 2.954098 3.657513 3.045209 3.903897 15 H 3.530627 3.815034 4.274086 3.292633 3.956859 16 H 3.585649 3.318758 4.397554 3.874134 4.836155 6 7 8 9 10 6 C 0.000000 7 H 1.102456 0.000000 8 C 1.380262 2.149441 0.000000 9 H 2.168770 3.109037 1.100142 0.000000 10 H 2.150445 2.472031 1.098686 1.855785 0.000000 11 C 3.088821 3.971960 2.919579 2.895407 3.696512 12 H 3.882441 4.869677 3.537436 3.165458 4.340615 13 H 3.468216 4.181847 3.663771 3.830453 4.428450 14 C 2.725284 3.473844 2.139927 2.368026 2.591317 15 H 2.756692 3.171115 2.417843 3.041677 2.573468 16 H 3.387844 4.155395 2.377601 2.298361 2.571394 11 12 13 14 15 11 C 0.000000 12 H 1.101791 0.000000 13 H 1.100043 1.853777 0.000000 14 C 1.383850 2.146466 2.163404 0.000000 15 H 2.162568 3.109252 2.509788 1.098783 0.000000 16 H 2.154817 2.466572 3.095939 1.100377 1.858901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.186103 1.456508 0.483003 2 1 0 0.052468 1.099209 1.496088 3 1 0 0.067715 2.509539 0.291993 4 6 0 -1.164124 0.849175 -0.282211 5 1 0 -1.705734 1.441604 -1.037657 6 6 0 -1.352755 -0.534149 -0.267290 7 1 0 -2.045035 -0.975212 -1.003239 8 6 0 -0.570357 -1.362329 0.511872 9 1 0 -0.197120 -1.042541 1.496119 10 1 0 -0.596859 -2.449232 0.353592 11 6 0 1.557018 0.500836 -0.213960 12 1 0 2.138057 0.910222 0.627907 13 1 0 1.574745 1.115218 -1.126273 14 6 0 1.352200 -0.865875 -0.286000 15 1 0 1.095409 -1.345720 -1.240531 16 1 0 1.801081 -1.528085 0.469522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3838257 3.8211181 2.4232158 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.7375323449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.911794 Diff= 0.458D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.465418 Diff=-0.545D+01 RMSDP= 0.603D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.090915 Diff=-0.375D+00 RMSDP= 0.265D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.039757 Diff=-0.512D-01 RMSDP= 0.316D-03. It= 5 PL= 0.613D-03 DiagD=F ESCF= 3.052736 Diff= 0.130D-01 RMSDP= 0.152D-03. It= 6 PL= 0.258D-03 DiagD=F ESCF= 3.052581 Diff=-0.155D-03 RMSDP= 0.138D-03. It= 7 PL= 0.683D-04 DiagD=F ESCF= 3.052493 Diff=-0.877D-04 RMSDP= 0.174D-04. It= 8 PL= 0.371D-04 DiagD=F ESCF= 3.052527 Diff= 0.342D-04 RMSDP= 0.120D-04. It= 9 PL= 0.211D-04 DiagD=F ESCF= 3.052526 Diff=-0.752D-06 RMSDP= 0.198D-04. It= 10 PL= 0.214D-05 DiagD=F ESCF= 3.052525 Diff=-0.134D-05 RMSDP= 0.357D-05. It= 11 PL= 0.148D-05 DiagD=F ESCF= 3.052526 Diff= 0.590D-06 RMSDP= 0.271D-05. 3-point extrapolation. It= 12 PL= 0.104D-05 DiagD=F ESCF= 3.052526 Diff=-0.364D-07 RMSDP= 0.684D-05. It= 13 PL= 0.401D-05 DiagD=F ESCF= 3.052526 Diff=-0.170D-07 RMSDP= 0.315D-05. It= 14 PL= 0.120D-05 DiagD=F ESCF= 3.052526 Diff= 0.337D-07 RMSDP= 0.238D-05. It= 15 PL= 0.879D-06 DiagD=F ESCF= 3.052526 Diff=-0.280D-07 RMSDP= 0.665D-05. It= 16 PL= 0.268D-06 DiagD=F ESCF= 3.052525 Diff=-0.128D-06 RMSDP= 0.195D-06. It= 17 PL= 0.150D-06 DiagD=F ESCF= 3.052526 Diff= 0.903D-07 RMSDP= 0.152D-06. 3-point extrapolation. It= 18 PL= 0.109D-06 DiagD=F ESCF= 3.052526 Diff=-0.105D-09 RMSDP= 0.321D-06. It= 19 PL= 0.387D-06 DiagD=F ESCF= 3.052526 Diff=-0.773D-10 RMSDP= 0.186D-06. It= 20 PL= 0.135D-06 DiagD=F ESCF= 3.052526 Diff= 0.144D-09 RMSDP= 0.139D-06. It= 21 PL= 0.810D-07 DiagD=F ESCF= 3.052526 Diff=-0.106D-09 RMSDP= 0.258D-06. It= 22 PL= 0.364D-07 DiagD=F ESCF= 3.052526 Diff=-0.198D-09 RMSDP= 0.440D-07. Energy= 0.112180445653 NIter= 23. Dipole moment= 0.209770 -0.033125 0.048573 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155765 0.000946509 0.000646126 2 1 0.000448855 -0.000439840 -0.000683686 3 1 -0.000037254 -0.000715631 0.000769014 4 6 -0.000196841 0.000288966 -0.000066712 5 1 0.000664602 0.000507010 -0.000413591 6 6 -0.001279791 -0.001042039 0.000047243 7 1 0.000781697 0.000821986 -0.000193250 8 6 0.001409111 0.001323413 0.000484455 9 1 -0.000347304 0.000067604 0.000186460 10 1 -0.000288887 -0.000701432 0.000324957 11 6 0.001842622 -0.001069097 -0.000992648 12 1 0.000121145 0.000639320 -0.000060708 13 1 -0.002000909 -0.001316058 -0.001002536 14 6 -0.001662788 -0.000504861 0.000708590 15 1 0.000629811 0.000992424 0.000401593 16 1 0.000071694 0.000201725 -0.000155308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000909 RMS 0.000803510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001965394 RMS 0.000384836 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 18 19 20 21 22 23 Eigenvalues --- -0.08803 -0.00149 0.00839 0.01533 0.02135 Eigenvalues --- 0.02188 0.02353 0.03519 0.03973 0.04246 Eigenvalues --- 0.04871 0.05102 0.05264 0.05936 0.06507 Eigenvalues --- 0.07217 0.07786 0.08041 0.08377 0.08614 Eigenvalues --- 0.09085 0.09147 0.09618 0.13043 0.15771 Eigenvalues --- 0.15864 0.17636 0.19799 0.30751 0.31186 Eigenvalues --- 0.32446 0.32638 0.32684 0.32797 0.33491 Eigenvalues --- 0.33649 0.34109 0.34193 0.37947 0.42938 Eigenvalues --- 0.45515 0.629611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01600 -0.00095 -0.07614 0.43554 0.15303 R6 R7 R8 R9 R10 1 0.03296 0.01045 0.13842 0.05476 0.00897 R11 R12 R13 R14 R15 1 -0.06982 -0.01320 -0.00082 0.45461 0.12219 R16 R17 R18 R19 R20 1 0.06551 -0.00275 -0.00879 -0.06725 -0.00849 R21 A1 A2 A3 A4 1 -0.00261 0.00970 0.04874 0.02996 -0.00541 A5 A6 A7 A8 A9 1 0.03382 -0.02807 -0.03118 0.03730 -0.00686 A10 A11 A12 A13 A14 1 0.04092 0.03203 0.00664 -0.01056 0.04443 A15 A16 A17 A18 A19 1 0.05214 0.04843 0.04528 -0.00752 -0.18551 A20 A21 A22 A23 A24 1 0.00376 -0.03121 -0.03314 -0.17657 -0.01037 A25 A26 A27 A28 A29 1 -0.06541 -0.12679 -0.00221 -0.00251 -0.15174 A30 D1 D2 D3 D4 1 -0.07287 0.24009 0.23973 0.00686 0.00650 D5 D6 D7 D8 D9 1 0.01187 0.00552 0.01354 0.00718 -0.23121 D10 D11 D12 D13 D14 1 0.01422 -0.23966 0.00576 -0.22124 0.01972 D15 D16 D17 D18 D19 1 -0.02436 0.21660 0.01055 0.01019 -0.00015 D20 D21 D22 D23 D24 1 0.01746 0.01923 -0.02686 -0.00925 -0.00748 D25 D26 D27 D28 D29 1 -0.00427 0.01333 0.01510 -0.00854 -0.01700 D30 D31 D32 D33 D34 1 -0.02646 -0.01136 -0.00781 -0.03687 -0.02177 D35 D36 D37 D38 D39 1 -0.01822 -0.00702 0.00808 0.01162 0.00953 D40 D41 D42 D43 1 -0.16037 0.08059 -0.05134 0.14554 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01026 -0.01600 -0.00020 -0.08803 2 R2 0.00842 -0.00095 0.00097 -0.00149 3 R3 0.05595 -0.07614 -0.00216 0.00839 4 R4 -0.23391 0.43554 0.00094 0.01533 5 R5 0.12450 0.15303 0.00012 0.02135 6 R6 0.15190 0.03296 -0.00049 0.02188 7 R7 -0.00263 0.01045 0.00042 0.02353 8 R8 -0.04174 0.13842 -0.00036 0.03519 9 R9 0.31419 0.05476 0.00003 0.03973 10 R10 -0.00261 0.00897 0.00074 0.04246 11 R11 0.05401 -0.06982 -0.00026 0.04871 12 R12 0.01047 -0.01320 0.00024 0.05102 13 R13 0.00831 -0.00082 0.00036 0.05264 14 R14 -0.21833 0.45461 -0.00029 0.05936 15 R15 0.06521 0.12219 -0.00011 0.06507 16 R16 0.13425 0.06551 0.00018 0.07217 17 R17 0.02075 -0.00275 0.00002 0.07786 18 R18 0.02419 -0.00879 0.00044 0.08041 19 R19 0.05696 -0.06725 0.00006 0.08377 20 R20 0.02243 -0.00849 0.00002 0.08614 21 R21 0.02062 -0.00261 -0.00027 0.09085 22 A1 0.00081 0.00970 0.00006 0.09147 23 A2 -0.05507 0.04874 0.00021 0.09618 24 A3 -0.03254 0.02996 0.00018 0.13043 25 A4 -0.01288 -0.00541 0.00002 0.15771 26 A5 -0.01223 0.03382 0.00001 0.15864 27 A6 0.02442 -0.02807 -0.00052 0.17636 28 A7 0.02574 -0.03118 0.00009 0.19799 29 A8 -0.01481 0.03730 0.00009 0.30751 30 A9 -0.01136 -0.00686 0.00018 0.31186 31 A10 -0.04033 0.04092 -0.00029 0.32446 32 A11 -0.02828 0.03203 0.00001 0.32638 33 A12 -0.00511 0.00664 -0.00009 0.32684 34 A13 -0.03880 -0.01056 -0.00011 0.32797 35 A14 -0.02879 0.04443 -0.00003 0.33491 36 A15 -0.02838 0.05214 -0.00005 0.33649 37 A16 -0.03512 0.04843 -0.00002 0.34109 38 A17 -0.02022 0.04528 0.00003 0.34193 39 A18 -0.02395 -0.00752 -0.00156 0.37947 40 A19 0.19042 -0.18551 -0.00025 0.42938 41 A20 -0.04453 0.00376 0.00151 0.45515 42 A21 0.06185 -0.03121 -0.00056 0.62961 43 A22 0.05084 -0.03314 0.000001000.00000 44 A23 0.17212 -0.17657 0.000001000.00000 45 A24 -0.02045 -0.01037 0.000001000.00000 46 A25 0.04562 -0.06541 0.000001000.00000 47 A26 0.17668 -0.12679 0.000001000.00000 48 A27 -0.01485 -0.00221 0.000001000.00000 49 A28 0.03038 -0.00251 0.000001000.00000 50 A29 0.13564 -0.15174 0.000001000.00000 51 A30 0.03435 -0.07287 0.000001000.00000 52 D1 -0.28677 0.24009 0.000001000.00000 53 D2 -0.28931 0.23973 0.000001000.00000 54 D3 -0.06032 0.00686 0.000001000.00000 55 D4 -0.06286 0.00650 0.000001000.00000 56 D5 0.00494 0.01187 0.000001000.00000 57 D6 0.00079 0.00552 0.000001000.00000 58 D7 -0.00098 0.01354 0.000001000.00000 59 D8 -0.00514 0.00718 0.000001000.00000 60 D9 0.28848 -0.23121 0.000001000.00000 61 D10 0.06141 0.01422 0.000001000.00000 62 D11 0.28746 -0.23966 0.000001000.00000 63 D12 0.06039 0.00576 0.000001000.00000 64 D13 0.22680 -0.22124 0.000001000.00000 65 D14 -0.00191 0.01972 0.000001000.00000 66 D15 -0.00662 -0.02436 0.000001000.00000 67 D16 -0.23533 0.21660 0.000001000.00000 68 D17 -0.03363 0.01055 0.000001000.00000 69 D18 -0.03617 0.01019 0.000001000.00000 70 D19 0.01146 -0.00015 0.000001000.00000 71 D20 0.04255 0.01746 0.000001000.00000 72 D21 -0.00360 0.01923 0.000001000.00000 73 D22 0.04724 -0.02686 0.000001000.00000 74 D23 0.07833 -0.00925 0.000001000.00000 75 D24 0.03218 -0.00748 0.000001000.00000 76 D25 0.01781 -0.00427 0.000001000.00000 77 D26 0.04889 0.01333 0.000001000.00000 78 D27 0.00274 0.01510 0.000001000.00000 79 D28 0.05996 -0.00854 0.000001000.00000 80 D29 0.05894 -0.01700 0.000001000.00000 81 D30 -0.04088 -0.02646 0.000001000.00000 82 D31 -0.07049 -0.01136 0.000001000.00000 83 D32 -0.04297 -0.00781 0.000001000.00000 84 D33 -0.03129 -0.03687 0.000001000.00000 85 D34 -0.06090 -0.02177 0.000001000.00000 86 D35 -0.03338 -0.01822 0.000001000.00000 87 D36 -0.06019 -0.00702 0.000001000.00000 88 D37 -0.08980 0.00808 0.000001000.00000 89 D38 -0.06228 0.01162 0.000001000.00000 90 D39 0.01816 0.00953 0.000001000.00000 91 D40 0.19393 -0.16037 0.000001000.00000 92 D41 -0.03479 0.08059 0.000001000.00000 93 D42 0.05103 -0.05134 0.000001000.00000 94 D43 -0.18238 0.14554 0.000001000.00000 RFO step: Lambda0=4.505223382D-07 Lambda=-2.10306153D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.187 Iteration 1 RMS(Cart)= 0.03032101 RMS(Int)= 0.00064866 Iteration 2 RMS(Cart)= 0.00063360 RMS(Int)= 0.00016589 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07949 0.00017 0.00000 -0.00085 -0.00082 2.07867 R2 2.07851 -0.00007 0.00000 -0.00201 -0.00201 2.07650 R3 2.61229 0.00055 0.00000 -0.00672 -0.00659 2.60570 R4 3.98080 0.00041 0.00000 0.00378 0.00365 3.98445 R5 4.55374 -0.00027 0.00000 0.01534 0.01568 4.56942 R6 4.45029 0.00013 0.00000 0.00823 0.00816 4.45845 R7 2.08300 -0.00003 0.00000 -0.00171 -0.00171 2.08128 R8 2.63845 -0.00027 0.00000 -0.00042 -0.00034 2.63811 R9 5.43920 -0.00118 0.00000 -0.07954 -0.07980 5.35940 R10 2.08334 -0.00011 0.00000 -0.00054 -0.00054 2.08280 R11 2.60832 0.00023 0.00000 0.00429 0.00438 2.61270 R12 2.07897 0.00003 0.00000 0.00057 0.00060 2.07956 R13 2.07622 -0.00002 0.00000 0.00080 0.00080 2.07702 R14 4.04388 -0.00068 0.00000 -0.01416 -0.01423 4.02965 R15 4.56906 0.00015 0.00000 -0.01724 -0.01703 4.55203 R16 4.47492 0.00006 0.00000 -0.00245 -0.00251 4.47241 R17 2.08208 -0.00014 0.00000 0.00044 0.00044 2.08252 R18 2.07878 -0.00011 0.00000 0.00102 0.00093 2.07971 R19 2.61510 -0.00197 0.00000 0.01185 0.01176 2.62686 R20 2.07640 -0.00018 0.00000 0.00154 0.00144 2.07784 R21 2.07941 -0.00013 0.00000 0.00139 0.00139 2.08080 A1 2.00502 -0.00006 0.00000 0.00005 0.00002 2.00504 A2 2.11806 0.00000 0.00000 -0.00141 -0.00146 2.11660 A3 2.08031 0.00014 0.00000 0.00394 0.00403 2.08435 A4 2.08390 0.00020 0.00000 0.00066 0.00076 2.08466 A5 2.12346 -0.00036 0.00000 -0.00336 -0.00357 2.11989 A6 2.06399 0.00011 0.00000 0.00258 0.00266 2.06665 A7 2.06472 0.00005 0.00000 -0.00038 -0.00035 2.06437 A8 2.12226 -0.00012 0.00000 -0.00055 -0.00066 2.12160 A9 2.08603 0.00002 0.00000 0.00032 0.00037 2.08639 A10 2.12108 0.00001 0.00000 -0.00157 -0.00164 2.11945 A11 2.09276 -0.00012 0.00000 -0.00007 -0.00005 2.09271 A12 2.00935 -0.00005 0.00000 -0.00251 -0.00254 2.00682 A13 2.00168 0.00021 0.00000 0.00114 0.00106 2.00274 A14 2.07692 -0.00003 0.00000 0.00707 0.00709 2.08401 A15 2.10691 -0.00016 0.00000 -0.00475 -0.00461 2.10231 A16 2.10727 -0.00023 0.00000 -0.00325 -0.00317 2.10410 A17 2.09235 -0.00013 0.00000 0.00040 0.00037 2.09272 A18 2.01417 0.00016 0.00000 -0.00214 -0.00219 2.01198 A19 1.54869 -0.00017 0.00000 0.00283 0.00285 1.55154 A20 1.75781 0.00036 0.00000 0.00566 0.00590 1.76371 A21 1.77519 -0.00039 0.00000 -0.01413 -0.01445 1.76075 A22 1.73107 0.00005 0.00000 0.00556 0.00540 1.73648 A23 1.53212 0.00035 0.00000 0.00525 0.00524 1.53736 A24 1.76957 0.00007 0.00000 0.00018 0.00034 1.76990 A25 1.58580 -0.00011 0.00000 -0.01048 -0.01007 1.57573 A26 1.60515 -0.00032 0.00000 0.00632 0.00660 1.61175 A27 1.92069 0.00041 0.00000 -0.00323 -0.00408 1.91662 A28 1.92057 -0.00011 0.00000 0.00224 0.00161 1.92218 A29 1.58342 0.00046 0.00000 -0.00291 -0.00274 1.58068 A30 1.54167 0.00023 0.00000 0.01342 0.01366 1.55534 D1 2.65194 0.00068 0.00000 0.02109 0.02113 2.67307 D2 -0.65723 0.00034 0.00000 0.02046 0.02034 -0.63689 D3 -0.04978 0.00046 0.00000 0.01429 0.01427 -0.03550 D4 2.92424 0.00012 0.00000 0.01367 0.01349 2.93773 D5 -2.98899 0.00035 0.00000 0.00981 0.00997 -2.97902 D6 -0.00105 -0.00004 0.00000 0.00526 0.00531 0.00426 D7 -0.01314 0.00003 0.00000 0.00903 0.00902 -0.00411 D8 2.97480 -0.00037 0.00000 0.00447 0.00437 2.97917 D9 0.60233 0.00015 0.00000 0.00492 0.00502 0.60735 D10 -2.92220 -0.00036 0.00000 -0.00835 -0.00823 -2.93043 D11 -2.69475 -0.00025 0.00000 0.00025 0.00025 -2.69450 D12 0.06390 -0.00076 0.00000 -0.01303 -0.01301 0.05090 D13 -2.77389 0.00052 0.00000 0.04741 0.04714 -2.72675 D14 -0.04174 -0.00001 0.00000 0.03287 0.03285 -0.00889 D15 -0.11701 0.00061 0.00000 0.05581 0.05578 -0.06122 D16 2.61515 0.00008 0.00000 0.04127 0.04149 2.65664 D17 -1.96040 0.00023 0.00000 0.01516 0.01505 -1.94535 D18 1.01361 -0.00011 0.00000 0.01453 0.01426 1.02788 D19 -0.79952 -0.00038 0.00000 -0.06708 -0.06713 -0.86665 D20 -2.80209 -0.00057 0.00000 -0.06796 -0.06792 -2.87001 D21 1.32000 -0.00036 0.00000 -0.06472 -0.06471 1.25529 D22 1.20924 -0.00045 0.00000 -0.06611 -0.06614 1.14310 D23 -0.79333 -0.00064 0.00000 -0.06699 -0.06693 -0.86026 D24 -2.95443 -0.00043 0.00000 -0.06375 -0.06372 -3.01815 D25 -2.92534 -0.00031 0.00000 -0.06484 -0.06483 -2.99017 D26 1.35528 -0.00050 0.00000 -0.06572 -0.06562 1.28966 D27 -0.80582 -0.00029 0.00000 -0.06248 -0.06241 -0.86823 D28 -1.02172 -0.00029 0.00000 -0.00448 -0.00425 -1.02597 D29 1.96438 -0.00069 0.00000 -0.00915 -0.00903 1.95535 D30 0.95723 0.00032 0.00000 -0.04789 -0.04793 0.90929 D31 -1.19438 0.00040 0.00000 -0.04361 -0.04366 -1.23803 D32 3.07481 0.00025 0.00000 -0.04155 -0.04154 3.03327 D33 -1.16495 0.00026 0.00000 -0.04747 -0.04749 -1.21244 D34 2.96663 0.00033 0.00000 -0.04318 -0.04321 2.92342 D35 0.95263 0.00019 0.00000 -0.04112 -0.04109 0.91154 D36 3.10772 0.00023 0.00000 -0.04598 -0.04599 3.06172 D37 0.95611 0.00031 0.00000 -0.04170 -0.04172 0.91440 D38 -1.05789 0.00016 0.00000 -0.03964 -0.03960 -1.09749 D39 -0.08934 0.00002 0.00000 0.06287 0.06286 -0.02648 D40 1.71614 0.00041 0.00000 0.05905 0.05886 1.77500 D41 -1.83489 -0.00012 0.00000 0.04451 0.04457 -1.79032 D42 1.70381 0.00014 0.00000 0.05123 0.05114 1.75495 D43 -1.92249 0.00023 0.00000 0.05963 0.05978 -1.86271 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.128213 0.001800 NO RMS Displacement 0.030373 0.001200 NO Predicted change in Energy=-4.527428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206168 0.857044 1.199524 2 1 0 0.627595 -0.048912 1.659537 3 1 0 0.004692 1.679953 1.899287 4 6 0 -0.480136 0.800299 0.004924 5 1 0 -1.244794 1.561316 -0.216808 6 6 0 -0.097595 -0.073570 -1.014344 7 1 0 -0.579646 0.030854 -1.999991 8 6 0 0.982622 -0.924438 -0.870514 9 1 0 1.229576 -1.379342 0.100611 10 1 0 1.383826 -1.453518 -1.746389 11 6 0 2.138402 1.364012 0.524881 12 1 0 2.541083 1.199259 1.537382 13 1 0 1.840557 2.401606 0.310712 14 6 0 2.515893 0.512169 -0.506702 15 1 0 2.466851 0.845682 -1.553299 16 1 0 3.217957 -0.312606 -0.308456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099986 0.000000 3 H 1.098836 1.853231 0.000000 4 C 1.378878 2.164712 2.144169 0.000000 5 H 2.146459 3.101508 2.460315 1.101369 0.000000 6 C 2.420646 2.770587 3.402139 1.396027 2.150577 7 H 3.396614 3.854340 4.273797 2.149797 2.442227 8 C 2.839299 2.700694 3.925684 2.425030 3.401130 9 H 2.693770 2.136042 3.754313 2.771842 3.856259 10 H 3.924790 3.761002 5.001160 3.408979 4.282345 11 C 2.108480 2.359309 2.557641 2.728529 3.469156 12 H 2.383923 2.287857 2.606784 3.411065 4.188214 13 H 2.418034 3.048876 2.532736 2.836072 3.240950 14 C 2.892227 2.927981 3.668601 3.053026 3.915036 15 H 3.562141 3.808605 4.321872 3.333894 4.009320 16 H 3.565524 3.263818 4.378298 3.874617 4.841087 6 7 8 9 10 6 C 0.000000 7 H 1.102169 0.000000 8 C 1.382582 2.151507 0.000000 9 H 2.170150 3.110380 1.100458 0.000000 10 H 2.152848 2.474448 1.099112 1.854913 0.000000 11 C 3.071732 3.942089 2.918897 2.920952 3.696827 12 H 3.885103 4.859745 3.568873 3.230100 4.377171 13 H 3.411555 4.100877 3.632344 3.835754 4.393433 14 C 2.726006 3.470437 2.132398 2.366696 2.585019 15 H 2.777027 3.185062 2.408829 3.035950 2.548832 16 H 3.398279 4.171455 2.384738 2.293234 2.594874 11 12 13 14 15 11 C 0.000000 12 H 1.102023 0.000000 13 H 1.100537 1.855019 0.000000 14 C 1.390072 2.156620 2.166614 0.000000 15 H 2.166882 3.111726 2.507525 1.099546 0.000000 16 H 2.161235 2.480124 3.106050 1.101112 1.858877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.258924 1.439631 0.498327 2 1 0 0.001866 1.069505 1.500807 3 1 0 -0.059928 2.507672 0.333622 4 6 0 -1.199780 0.798090 -0.279181 5 1 0 -1.762926 1.372301 -1.031618 6 6 0 -1.319593 -0.592787 -0.278711 7 1 0 -1.976804 -1.060543 -1.029747 8 6 0 -0.504478 -1.389024 0.504313 9 1 0 -0.163970 -1.060088 1.497722 10 1 0 -0.480420 -2.475773 0.341696 11 6 0 1.519610 0.578867 -0.237601 12 1 0 2.092992 1.057470 0.572725 13 1 0 1.468055 1.159869 -1.170854 14 6 0 1.398037 -0.805664 -0.262009 15 1 0 1.191811 -1.332159 -1.205022 16 1 0 1.880089 -1.412933 0.519846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765654 3.8339187 2.4306075 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.7761805971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.876195 Diff= 0.454D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.452876 Diff=-0.542D+01 RMSDP= 0.597D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.083089 Diff=-0.370D+00 RMSDP= 0.259D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.033646 Diff=-0.494D-01 RMSDP= 0.301D-03. It= 5 PL= 0.571D-03 DiagD=F ESCF= 3.046259 Diff= 0.126D-01 RMSDP= 0.150D-03. It= 6 PL= 0.253D-03 DiagD=F ESCF= 3.046114 Diff=-0.145D-03 RMSDP= 0.149D-03. It= 7 PL= 0.639D-04 DiagD=F ESCF= 3.046018 Diff=-0.956D-04 RMSDP= 0.294D-04. It= 8 PL= 0.348D-04 DiagD=F ESCF= 3.046052 Diff= 0.335D-04 RMSDP= 0.219D-04. 3-point extrapolation. It= 9 PL= 0.202D-04 DiagD=F ESCF= 3.046050 Diff=-0.239D-05 RMSDP= 0.388D-04. It= 10 PL= 0.649D-04 DiagD=F ESCF= 3.046047 Diff=-0.298D-05 RMSDP= 0.289D-04. It= 11 PL= 0.262D-04 DiagD=F ESCF= 3.046052 Diff= 0.525D-05 RMSDP= 0.216D-04. It= 12 PL= 0.159D-04 DiagD=F ESCF= 3.046049 Diff=-0.231D-05 RMSDP= 0.418D-04. It= 13 PL= 0.289D-05 DiagD=F ESCF= 3.046044 Diff=-0.563D-05 RMSDP= 0.614D-05. 4-point extrapolation. It= 14 PL= 0.209D-05 DiagD=F ESCF= 3.046047 Diff= 0.281D-05 RMSDP= 0.468D-05. It= 15 PL= 0.424D-05 DiagD=F ESCF= 3.046046 Diff=-0.314D-06 RMSDP= 0.196D-04. It= 16 PL= 0.151D-05 DiagD=F ESCF= 3.046045 Diff=-0.122D-05 RMSDP= 0.311D-05. It= 17 PL= 0.116D-05 DiagD=F ESCF= 3.046046 Diff= 0.134D-05 RMSDP= 0.234D-05. 3-point extrapolation. It= 18 PL= 0.842D-06 DiagD=F ESCF= 3.046046 Diff=-0.270D-07 RMSDP= 0.602D-05. It= 19 PL= 0.336D-05 DiagD=F ESCF= 3.046046 Diff=-0.120D-07 RMSDP= 0.270D-05. It= 20 PL= 0.974D-06 DiagD=F ESCF= 3.046046 Diff= 0.239D-07 RMSDP= 0.204D-05. It= 21 PL= 0.715D-06 DiagD=F ESCF= 3.046046 Diff=-0.206D-07 RMSDP= 0.607D-05. It= 22 PL= 0.199D-06 DiagD=F ESCF= 3.046046 Diff=-0.105D-06 RMSDP= 0.859D-07. Energy= 0.111942335977 NIter= 23. Dipole moment= 0.212469 -0.020112 0.049857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003088858 0.001238961 0.003790880 2 1 0.000495313 -0.000684279 -0.000018134 3 1 0.000039006 -0.000040094 0.001045864 4 6 -0.001850620 -0.000666258 -0.004052240 5 1 0.000005592 0.000728712 -0.000689880 6 6 -0.000194029 -0.001596461 -0.000284772 7 1 0.000629260 0.000478991 -0.000231050 8 6 0.000902438 0.002497524 0.000479607 9 1 -0.000470858 0.000077049 0.000063681 10 1 -0.000383441 -0.000334965 0.000418291 11 6 0.002189216 -0.004596210 -0.004468794 12 1 0.000126113 0.000189731 -0.000888442 13 1 -0.001161225 -0.001704676 -0.000802267 14 6 -0.003457562 0.002558738 0.004587151 15 1 0.000255513 0.000846696 0.000972075 16 1 -0.000213575 0.001006541 0.000078028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596210 RMS 0.001790083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007966547 RMS 0.001089394 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.09032 -0.00223 0.00430 0.01533 0.02135 Eigenvalues --- 0.02190 0.02357 0.03511 0.03986 0.04207 Eigenvalues --- 0.04864 0.05111 0.05269 0.05891 0.06528 Eigenvalues --- 0.07242 0.07775 0.08044 0.08370 0.08581 Eigenvalues --- 0.09086 0.09126 0.09627 0.13111 0.15767 Eigenvalues --- 0.15857 0.17497 0.19821 0.30713 0.31155 Eigenvalues --- 0.32433 0.32638 0.32683 0.32791 0.33491 Eigenvalues --- 0.33653 0.34109 0.34197 0.38303 0.43115 Eigenvalues --- 0.47123 0.631161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01663 -0.00156 -0.08032 0.43758 0.13575 R6 R7 R8 R9 R10 1 0.03578 0.00979 0.13912 0.03952 0.00873 R11 R12 R13 R14 R15 1 -0.06954 -0.01319 -0.00066 0.45030 0.12119 R16 R17 R18 R19 R20 1 0.06770 -0.00251 -0.00857 -0.06228 -0.00790 R21 A1 A2 A3 A4 1 -0.00209 0.00956 0.04846 0.02926 -0.00593 A5 A6 A7 A8 A9 1 0.03467 -0.02834 -0.03069 0.03588 -0.00616 A10 A11 A12 A13 A14 1 0.04029 0.03477 0.00705 -0.01001 0.04507 A15 A16 A17 A18 A19 1 0.05206 0.04718 0.04865 -0.00686 -0.18515 A20 A21 A22 A23 A24 1 0.00309 -0.03149 -0.03604 -0.17371 -0.01020 A25 A26 A27 A28 A29 1 -0.06080 -0.13784 -0.00147 -0.00484 -0.14995 A30 D1 D2 D3 D4 1 -0.07217 0.24060 0.24057 0.00601 0.00598 D5 D6 D7 D8 D9 1 0.00875 0.00100 0.01073 0.00299 -0.23232 D10 D11 D12 D13 D14 1 0.01185 -0.24227 0.00190 -0.22827 0.01114 D15 D16 D17 D18 D19 1 -0.02423 0.21519 0.01143 0.01140 0.00667 D20 D21 D22 D23 D24 1 0.02294 0.02943 -0.02163 -0.00536 0.00113 D25 D26 D27 D28 D29 1 -0.00024 0.01603 0.02252 -0.01147 -0.02141 D30 D31 D32 D33 D34 1 -0.01654 -0.00042 0.00484 -0.02466 -0.00854 D35 D36 D37 D38 D39 1 -0.00328 0.00471 0.02083 0.02609 -0.00396 D40 D41 D42 D43 1 -0.17350 0.06592 -0.05874 0.14531 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00999 -0.01663 -0.00111 -0.09032 2 R2 0.00822 -0.00156 0.00025 -0.00223 3 R3 0.05492 -0.08032 -0.00126 0.00430 4 R4 -0.23184 0.43758 0.00059 0.01533 5 R5 0.12888 0.13575 0.00007 0.02135 6 R6 0.15629 0.03578 -0.00037 0.02190 7 R7 -0.00272 0.00979 0.00031 0.02357 8 R8 -0.04132 0.13912 -0.00032 0.03511 9 R9 0.31434 0.03952 0.00013 0.03986 10 R10 -0.00264 0.00873 0.00050 0.04207 11 R11 0.05457 -0.06954 -0.00010 0.04864 12 R12 0.01056 -0.01319 0.00018 0.05111 13 R13 0.00825 -0.00066 0.00025 0.05269 14 R14 -0.21704 0.45030 -0.00021 0.05891 15 R15 0.06772 0.12119 -0.00006 0.06528 16 R16 0.13733 0.06770 0.00032 0.07242 17 R17 0.02086 -0.00251 0.00000 0.07775 18 R18 0.02433 -0.00857 -0.00057 0.08044 19 R19 0.05675 -0.06228 0.00012 0.08370 20 R20 0.02248 -0.00790 -0.00004 0.08581 21 R21 0.02077 -0.00209 0.00004 0.09086 22 A1 0.00059 0.00956 0.00017 0.09126 23 A2 -0.05352 0.04846 -0.00037 0.09627 24 A3 -0.03191 0.02926 -0.00018 0.13111 25 A4 -0.01286 -0.00593 -0.00025 0.15767 26 A5 -0.01263 0.03467 0.00006 0.15857 27 A6 0.02467 -0.02834 -0.00016 0.17497 28 A7 0.02541 -0.03069 -0.00038 0.19821 29 A8 -0.01453 0.03588 0.00031 0.30713 30 A9 -0.01146 -0.00616 0.00039 0.31155 31 A10 -0.04183 0.04029 -0.00077 0.32433 32 A11 -0.02871 0.03477 -0.00008 0.32638 33 A12 -0.00579 0.00705 0.00015 0.32683 34 A13 -0.03805 -0.01001 -0.00036 0.32791 35 A14 -0.02759 0.04507 -0.00011 0.33491 36 A15 -0.02816 0.05206 0.00035 0.33653 37 A16 -0.03524 0.04718 -0.00008 0.34109 38 A17 -0.02102 0.04865 -0.00022 0.34197 39 A18 -0.02583 -0.00686 -0.00441 0.38303 40 A19 0.19217 -0.18515 -0.00228 0.43115 41 A20 -0.04583 0.00309 0.00897 0.47123 42 A21 0.06008 -0.03149 -0.00061 0.63116 43 A22 0.05022 -0.03604 0.000001000.00000 44 A23 0.17351 -0.17371 0.000001000.00000 45 A24 -0.02063 -0.01020 0.000001000.00000 46 A25 0.04366 -0.06080 0.000001000.00000 47 A26 0.17850 -0.13784 0.000001000.00000 48 A27 -0.01555 -0.00147 0.000001000.00000 49 A28 0.02967 -0.00484 0.000001000.00000 50 A29 0.13612 -0.14995 0.000001000.00000 51 A30 0.03504 -0.07217 0.000001000.00000 52 D1 -0.28457 0.24060 0.000001000.00000 53 D2 -0.28786 0.24057 0.000001000.00000 54 D3 -0.05891 0.00601 0.000001000.00000 55 D4 -0.06220 0.00598 0.000001000.00000 56 D5 0.00661 0.00875 0.000001000.00000 57 D6 0.00143 0.00100 0.000001000.00000 58 D7 -0.00012 0.01073 0.000001000.00000 59 D8 -0.00529 0.00299 0.000001000.00000 60 D9 0.28839 -0.23232 0.000001000.00000 61 D10 0.06160 0.01185 0.000001000.00000 62 D11 0.28641 -0.24227 0.000001000.00000 63 D12 0.05963 0.00190 0.000001000.00000 64 D13 0.22841 -0.22827 0.000001000.00000 65 D14 -0.00008 0.01114 0.000001000.00000 66 D15 -0.00430 -0.02423 0.000001000.00000 67 D16 -0.23279 0.21519 0.000001000.00000 68 D17 -0.03031 0.01143 0.000001000.00000 69 D18 -0.03360 0.01140 0.000001000.00000 70 D19 0.00675 0.00667 0.000001000.00000 71 D20 0.03842 0.02294 0.000001000.00000 72 D21 -0.00818 0.02943 0.000001000.00000 73 D22 0.04385 -0.02163 0.000001000.00000 74 D23 0.07553 -0.00536 0.000001000.00000 75 D24 0.02893 0.00113 0.000001000.00000 76 D25 0.01460 -0.00024 0.000001000.00000 77 D26 0.04627 0.01603 0.000001000.00000 78 D27 -0.00033 0.02252 0.000001000.00000 79 D28 0.05925 -0.01147 0.000001000.00000 80 D29 0.05727 -0.02141 0.000001000.00000 81 D30 -0.04223 -0.01654 0.000001000.00000 82 D31 -0.07150 -0.00042 0.000001000.00000 83 D32 -0.04410 0.00484 0.000001000.00000 84 D33 -0.03341 -0.02466 0.000001000.00000 85 D34 -0.06268 -0.00854 0.000001000.00000 86 D35 -0.03528 -0.00328 0.000001000.00000 87 D36 -0.06226 0.00471 0.000001000.00000 88 D37 -0.09152 0.02083 0.000001000.00000 89 D38 -0.06413 0.02609 0.000001000.00000 90 D39 0.02225 -0.00396 0.000001000.00000 91 D40 0.19758 -0.17350 0.000001000.00000 92 D41 -0.03091 0.06592 0.000001000.00000 93 D42 0.05308 -0.05874 0.000001000.00000 94 D43 -0.17963 0.14531 0.000001000.00000 RFO step: Lambda0=1.356396960D-05 Lambda=-2.26525377D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.044 Iteration 1 RMS(Cart)= 0.03228309 RMS(Int)= 0.00069995 Iteration 2 RMS(Cart)= 0.00073853 RMS(Int)= 0.00017564 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07867 0.00069 0.00000 -0.00139 -0.00140 2.07727 R2 2.07650 0.00063 0.00000 -0.00173 -0.00173 2.07477 R3 2.60570 0.00495 0.00000 -0.00844 -0.00839 2.59732 R4 3.98445 -0.00036 0.00000 0.01080 0.01086 3.99531 R5 4.56942 -0.00070 0.00000 -0.07304 -0.07332 4.49610 R6 4.45845 0.00013 0.00000 0.02055 0.02059 4.47903 R7 2.08128 0.00064 0.00000 -0.00188 -0.00188 2.07940 R8 2.63811 -0.00073 0.00000 -0.00150 -0.00135 2.63676 R9 5.35940 -0.00067 0.00000 -0.07531 -0.07510 5.28430 R10 2.08280 -0.00002 0.00000 -0.00109 -0.00109 2.08171 R11 2.61270 -0.00132 0.00000 0.00315 0.00313 2.61583 R12 2.07956 -0.00003 0.00000 0.00077 0.00077 2.08034 R13 2.07702 -0.00031 0.00000 0.00032 0.00032 2.07734 R14 4.02965 -0.00047 0.00000 -0.02923 -0.02942 4.00022 R15 4.55203 -0.00047 0.00000 0.00226 0.00235 4.55438 R16 4.47241 -0.00011 0.00000 0.00982 0.00982 4.48223 R17 2.08252 -0.00080 0.00000 -0.00012 -0.00012 2.08240 R18 2.07971 -0.00060 0.00000 0.00079 0.00087 2.08058 R19 2.62686 -0.00797 0.00000 0.01391 0.01376 2.64061 R20 2.07784 -0.00046 0.00000 0.00212 0.00207 2.07991 R21 2.08080 -0.00088 0.00000 0.00145 0.00145 2.08225 A1 2.00504 -0.00022 0.00000 -0.00047 -0.00049 2.00454 A2 2.11660 0.00006 0.00000 0.00025 0.00027 2.11687 A3 2.08435 0.00036 0.00000 0.00108 0.00112 2.08547 A4 2.08466 0.00071 0.00000 -0.00051 -0.00046 2.08420 A5 2.11989 -0.00083 0.00000 -0.00029 -0.00037 2.11952 A6 2.06665 0.00004 0.00000 0.00105 0.00107 2.06772 A7 2.06437 0.00031 0.00000 0.00164 0.00177 2.06614 A8 2.12160 -0.00042 0.00000 -0.00506 -0.00534 2.11626 A9 2.08639 0.00003 0.00000 0.00255 0.00267 2.08906 A10 2.11945 0.00035 0.00000 -0.00677 -0.00679 2.11266 A11 2.09271 -0.00057 0.00000 0.00592 0.00609 2.09880 A12 2.00682 0.00003 0.00000 -0.00326 -0.00339 2.00343 A13 2.00274 0.00050 0.00000 0.00596 0.00601 2.00875 A14 2.08401 -0.00025 0.00000 0.00768 0.00762 2.09163 A15 2.10231 -0.00046 0.00000 -0.00140 -0.00177 2.10054 A16 2.10410 -0.00014 0.00000 -0.00848 -0.00843 2.09567 A17 2.09272 -0.00072 0.00000 0.00868 0.00882 2.10155 A18 2.01198 0.00045 0.00000 -0.00371 -0.00384 2.00814 A19 1.55154 0.00007 0.00000 0.00625 0.00625 1.55779 A20 1.76371 0.00064 0.00000 0.00189 0.00207 1.76578 A21 1.76075 -0.00115 0.00000 -0.00963 -0.00990 1.75085 A22 1.73648 0.00010 0.00000 -0.01184 -0.01240 1.72408 A23 1.53736 0.00017 0.00000 0.01888 0.01906 1.55642 A24 1.76990 0.00030 0.00000 0.00393 0.00420 1.77410 A25 1.57573 -0.00049 0.00000 0.01503 0.01522 1.59095 A26 1.61175 -0.00005 0.00000 -0.04583 -0.04555 1.56620 A27 1.91662 0.00105 0.00000 0.00448 0.00368 1.92030 A28 1.92218 0.00073 0.00000 -0.01185 -0.01256 1.90962 A29 1.58068 0.00009 0.00000 0.01483 0.01503 1.59571 A30 1.55534 0.00026 0.00000 0.00613 0.00649 1.56183 D1 2.67307 0.00067 0.00000 0.00545 0.00549 2.67855 D2 -0.63689 0.00014 0.00000 0.00723 0.00725 -0.62964 D3 -0.03550 0.00021 0.00000 0.00326 0.00320 -0.03230 D4 2.93773 -0.00033 0.00000 0.00505 0.00496 2.94269 D5 -2.97902 0.00056 0.00000 -0.01343 -0.01345 -2.99247 D6 0.00426 -0.00001 0.00000 -0.01947 -0.01957 -0.01532 D7 -0.00411 0.00009 0.00000 -0.01180 -0.01184 -0.01595 D8 2.97917 -0.00048 0.00000 -0.01784 -0.01797 2.96120 D9 0.60735 0.00057 0.00000 -0.00570 -0.00575 0.60160 D10 -2.93043 0.00002 0.00000 -0.01852 -0.01837 -2.94880 D11 -2.69450 0.00001 0.00000 -0.01191 -0.01205 -2.70655 D12 0.05090 -0.00054 0.00000 -0.02473 -0.02467 0.02623 D13 -2.72675 0.00094 0.00000 -0.03079 -0.03098 -2.75773 D14 -0.00889 -0.00006 0.00000 -0.04115 -0.04113 -0.05002 D15 -0.06122 0.00056 0.00000 -0.00014 -0.00018 -0.06140 D16 2.65664 -0.00044 0.00000 -0.01050 -0.01033 2.64631 D17 -1.94535 0.00005 0.00000 0.00694 0.00682 -1.93854 D18 1.02788 -0.00049 0.00000 0.00873 0.00858 1.03646 D19 -0.86665 0.00002 0.00000 0.02615 0.02606 -0.84059 D20 -2.87001 -0.00045 0.00000 0.02058 0.02067 -2.84934 D21 1.25529 -0.00022 0.00000 0.04192 0.04189 1.29718 D22 1.14310 -0.00015 0.00000 0.02709 0.02702 1.17012 D23 -0.86026 -0.00062 0.00000 0.02153 0.02163 -0.83863 D24 -3.01815 -0.00039 0.00000 0.04286 0.04285 -2.97530 D25 -2.99017 0.00006 0.00000 0.02547 0.02543 -2.96475 D26 1.28966 -0.00042 0.00000 0.01991 0.02003 1.30969 D27 -0.86823 -0.00018 0.00000 0.04124 0.04125 -0.82698 D28 -1.02597 0.00024 0.00000 -0.01941 -0.01931 -1.04529 D29 1.95535 -0.00033 0.00000 -0.02562 -0.02561 1.92974 D30 0.90929 0.00101 0.00000 0.06345 0.06326 0.97256 D31 -1.23803 0.00093 0.00000 0.06911 0.06905 -1.16898 D32 3.03327 0.00048 0.00000 0.07299 0.07288 3.10615 D33 -1.21244 0.00061 0.00000 0.06776 0.06772 -1.14472 D34 2.92342 0.00054 0.00000 0.07342 0.07350 2.99693 D35 0.91154 0.00009 0.00000 0.07730 0.07734 0.98887 D36 3.06172 0.00052 0.00000 0.06695 0.06681 3.12854 D37 0.91440 0.00045 0.00000 0.07261 0.07260 0.98700 D38 -1.09749 0.00000 0.00000 0.07649 0.07643 -1.02106 D39 -0.02648 0.00045 0.00000 -0.06249 -0.06244 -0.08893 D40 1.77500 0.00099 0.00000 -0.05623 -0.05634 1.71866 D41 -1.79032 -0.00001 0.00000 -0.06659 -0.06648 -1.85681 D42 1.75495 0.00040 0.00000 -0.03706 -0.03709 1.71786 D43 -1.86271 0.00001 0.00000 -0.00640 -0.00629 -1.86899 Item Value Threshold Converged? Maximum Force 0.007967 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.148668 0.001800 NO RMS Displacement 0.032401 0.001200 NO Predicted change in Energy=-1.999074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195438 0.860030 1.197792 2 1 0 0.596431 -0.050243 1.665707 3 1 0 -0.004878 1.686172 1.892622 4 6 0 -0.468164 0.811476 -0.004855 5 1 0 -1.214094 1.584853 -0.242123 6 6 0 -0.084432 -0.074012 -1.012603 7 1 0 -0.554533 0.025317 -2.003889 8 6 0 0.992850 -0.927326 -0.846968 9 1 0 1.226392 -1.362512 0.136892 10 1 0 1.394412 -1.485287 -1.704784 11 6 0 2.143928 1.344878 0.535774 12 1 0 2.556411 1.154985 1.539824 13 1 0 1.818558 2.380677 0.352885 14 6 0 2.505699 0.519429 -0.532098 15 1 0 2.411700 0.883011 -1.566693 16 1 0 3.237332 -0.291642 -0.387128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099243 0.000000 3 H 1.097920 1.851540 0.000000 4 C 1.374440 2.160255 2.140128 0.000000 5 H 2.141379 3.096991 2.455525 1.100373 0.000000 6 C 2.415907 2.763599 3.397780 1.395311 2.149793 7 H 3.392633 3.846604 4.271225 2.149800 2.443562 8 C 2.830468 2.690717 3.915506 2.422220 3.398159 9 H 2.669844 2.110966 3.727344 2.760043 3.845333 10 H 3.919565 3.749177 4.995748 3.410874 4.285958 11 C 2.114228 2.370202 2.564155 2.720262 3.455289 12 H 2.403784 2.304331 2.639475 3.413515 4.192473 13 H 2.379234 3.021004 2.485568 2.796330 3.191292 14 C 2.906172 2.966509 3.680157 3.034327 3.880216 15 H 3.543265 3.822902 4.295554 3.276900 3.923449 16 H 3.618209 3.353619 4.429552 3.885061 4.832955 6 7 8 9 10 6 C 0.000000 7 H 1.101594 0.000000 8 C 1.384238 2.154156 0.000000 9 H 2.167909 3.111383 1.100867 0.000000 10 H 2.158191 2.483903 1.099282 1.853395 0.000000 11 C 3.062076 3.933550 2.898253 2.886337 3.686693 12 H 3.872901 4.848919 3.532353 3.174108 4.341516 13 H 3.392848 4.090679 3.614460 3.795889 4.399951 14 C 2.700340 3.431521 2.116827 2.371893 2.574692 15 H 2.730125 3.118544 2.410075 3.057700 2.581236 16 H 3.387137 4.134321 2.377655 2.337784 2.560734 11 12 13 14 15 11 C 0.000000 12 H 1.101961 0.000000 13 H 1.100996 1.858917 0.000000 14 C 1.397353 2.167802 2.172464 0.000000 15 H 2.169191 3.121756 2.505913 1.100643 0.000000 16 H 2.173816 2.503902 3.114775 1.101879 1.858185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.362478 1.425019 0.493191 2 1 0 -0.096831 1.082438 1.503341 3 1 0 -0.231690 2.501559 0.321771 4 6 0 -1.238665 0.716189 -0.293539 5 1 0 -1.820273 1.243195 -1.064782 6 6 0 -1.268194 -0.678691 -0.275370 7 1 0 -1.885291 -1.199176 -1.024902 8 6 0 -0.402321 -1.405001 0.523913 9 1 0 -0.088915 -1.028503 1.509780 10 1 0 -0.311370 -2.493004 0.395856 11 6 0 1.480144 0.670231 -0.217442 12 1 0 2.024084 1.160806 0.605834 13 1 0 1.370178 1.275583 -1.130486 14 6 0 1.431737 -0.724649 -0.284980 15 1 0 1.225443 -1.223565 -1.244116 16 1 0 1.973332 -1.337917 0.453070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3695192 3.8645140 2.4503971 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9495313644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.911838 Diff= 0.458D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.463378 Diff=-0.545D+01 RMSDP= 0.603D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.089175 Diff=-0.374D+00 RMSDP= 0.264D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.038333 Diff=-0.508D-01 RMSDP= 0.314D-03. It= 5 PL= 0.618D-03 DiagD=F ESCF= 3.051217 Diff= 0.129D-01 RMSDP= 0.153D-03. It= 6 PL= 0.279D-03 DiagD=F ESCF= 3.051064 Diff=-0.153D-03 RMSDP= 0.145D-03. It= 7 PL= 0.530D-04 DiagD=F ESCF= 3.050970 Diff=-0.936D-04 RMSDP= 0.248D-04. It= 8 PL= 0.292D-04 DiagD=F ESCF= 3.051005 Diff= 0.349D-04 RMSDP= 0.183D-04. 3-point extrapolation. It= 9 PL= 0.170D-04 DiagD=F ESCF= 3.051004 Diff=-0.168D-05 RMSDP= 0.326D-04. It= 10 PL= 0.551D-04 DiagD=F ESCF= 3.051002 Diff=-0.206D-05 RMSDP= 0.241D-04. It= 11 PL= 0.220D-04 DiagD=F ESCF= 3.051005 Diff= 0.363D-05 RMSDP= 0.180D-04. It= 12 PL= 0.138D-04 DiagD=F ESCF= 3.051004 Diff=-0.160D-05 RMSDP= 0.347D-04. It= 13 PL= 0.222D-05 DiagD=F ESCF= 3.051000 Diff=-0.389D-05 RMSDP= 0.515D-05. 4-point extrapolation. It= 14 PL= 0.167D-05 DiagD=F ESCF= 3.051002 Diff= 0.193D-05 RMSDP= 0.393D-05. It= 15 PL= 0.361D-05 DiagD=F ESCF= 3.051001 Diff=-0.230D-06 RMSDP= 0.164D-04. It= 16 PL= 0.154D-05 DiagD=F ESCF= 3.051001 Diff=-0.850D-06 RMSDP= 0.260D-05. It= 17 PL= 0.940D-06 DiagD=F ESCF= 3.051002 Diff= 0.944D-06 RMSDP= 0.195D-05. 3-point extrapolation. It= 18 PL= 0.713D-06 DiagD=F ESCF= 3.051002 Diff=-0.189D-07 RMSDP= 0.483D-05. It= 19 PL= 0.282D-05 DiagD=F ESCF= 3.051002 Diff=-0.924D-08 RMSDP= 0.228D-05. It= 20 PL= 0.850D-06 DiagD=F ESCF= 3.051002 Diff= 0.183D-07 RMSDP= 0.172D-05. It= 21 PL= 0.629D-06 DiagD=F ESCF= 3.051002 Diff=-0.147D-07 RMSDP= 0.497D-05. It= 22 PL= 0.209D-06 DiagD=F ESCF= 3.051001 Diff=-0.710D-07 RMSDP= 0.114D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.051001 Diff= 0.511D-07 RMSDP= 0.891D-07. Energy= 0.112124436008 NIter= 24. Dipole moment= 0.211599 -0.012740 0.051473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006709112 0.001175589 0.008531468 2 1 0.000949021 -0.000946678 0.000485930 3 1 0.000057288 0.000513665 0.001627483 4 6 -0.004888871 -0.001382556 -0.008846604 5 1 -0.000829434 0.001084688 -0.001017010 6 6 -0.000253547 -0.001709410 -0.000997039 7 1 0.000485524 0.000189185 -0.000381096 8 6 0.001604462 0.002830251 0.000665077 9 1 -0.000103492 -0.000207352 -0.000082292 10 1 -0.000662261 0.000252681 0.000199144 11 6 0.001255454 -0.008210713 -0.009096930 12 1 0.000224756 0.000068481 -0.001977087 13 1 0.001040442 -0.001446118 -0.001042362 14 6 -0.005485501 0.005112687 0.009379344 15 1 0.000726109 0.000837339 0.001563553 16 1 -0.000829062 0.001838260 0.000988422 ------------------------------------------------------------------- Cartesian Forces: Max 0.009379344 RMS 0.003415708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014717448 RMS 0.002081898 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.09424 0.00100 0.00855 0.01504 0.02134 Eigenvalues --- 0.02181 0.02364 0.03516 0.03943 0.04243 Eigenvalues --- 0.04854 0.05139 0.05281 0.05959 0.06574 Eigenvalues --- 0.07255 0.07794 0.08083 0.08333 0.08542 Eigenvalues --- 0.09009 0.09115 0.09624 0.13085 0.15760 Eigenvalues --- 0.15851 0.17598 0.19786 0.30654 0.31095 Eigenvalues --- 0.32507 0.32639 0.32708 0.32843 0.33492 Eigenvalues --- 0.33667 0.34109 0.34206 0.39074 0.43129 Eigenvalues --- 0.53083 0.632721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01726 -0.00180 -0.08503 0.43369 0.13921 R6 R7 R8 R9 R10 1 0.02971 0.00919 0.13830 0.04584 0.00865 R11 R12 R13 R14 R15 1 -0.07241 -0.01419 -0.00079 0.45306 0.11462 R16 R17 R18 R19 R20 1 0.06389 -0.00144 -0.00747 -0.06002 -0.00809 R21 A1 A2 A3 A4 1 -0.00165 0.00965 0.04692 0.03069 -0.00577 A5 A6 A7 A8 A9 1 0.03507 -0.02931 -0.03112 0.03718 -0.00717 A10 A11 A12 A13 A14 1 0.04189 0.03375 0.00979 -0.01238 0.04244 A15 A16 A17 A18 A19 1 0.04929 0.04874 0.04667 -0.00360 -0.18714 A20 A21 A22 A23 A24 1 0.00107 -0.02887 -0.03225 -0.17831 -0.01194 A25 A26 A27 A28 A29 1 -0.06094 -0.13080 -0.00333 -0.00251 -0.15584 A30 D1 D2 D3 D4 1 -0.07096 0.24326 0.24039 0.00701 0.00414 D5 D6 D7 D8 D9 1 0.01396 0.00537 0.01322 0.00463 -0.23037 D10 D11 D12 D13 D14 1 0.01605 -0.24121 0.00522 -0.22294 0.01904 D15 D16 D17 D18 D19 1 -0.02287 0.21911 0.01286 0.00999 0.00555 D20 D21 D22 D23 D24 1 0.02083 0.02404 -0.02420 -0.00892 -0.00571 D25 D26 D27 D28 D29 1 -0.00102 0.01426 0.01747 -0.00775 -0.01858 D30 D31 D32 D33 D34 1 -0.02781 -0.01257 -0.00705 -0.03715 -0.02191 D35 D36 D37 D38 D39 1 -0.01638 -0.00680 0.00844 0.01397 0.00804 D40 D41 D42 D43 1 -0.16555 0.07643 -0.04936 0.15071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01012 -0.01726 -0.00245 -0.09424 2 R2 0.00779 -0.00180 0.00047 0.00100 3 R3 0.05432 -0.08503 0.00005 0.00855 4 R4 -0.22498 0.43369 0.00067 0.01504 5 R5 0.13962 0.13921 0.00005 0.02134 6 R6 0.16911 0.02971 -0.00026 0.02181 7 R7 -0.00289 0.00919 0.00022 0.02364 8 R8 -0.04180 0.13830 -0.00033 0.03516 9 R9 0.31901 0.04584 0.00017 0.03943 10 R10 -0.00272 0.00865 0.00067 0.04243 11 R11 0.05378 -0.07241 -0.00013 0.04854 12 R12 0.01069 -0.01419 0.00016 0.05139 13 R13 0.00798 -0.00079 0.00023 0.05281 14 R14 -0.21037 0.45306 -0.00026 0.05959 15 R15 0.07876 0.11462 -0.00003 0.06574 16 R16 0.14928 0.06389 0.00037 0.07255 17 R17 0.02118 -0.00144 0.00010 0.07794 18 R18 0.02359 -0.00747 0.00082 0.08083 19 R19 0.05669 -0.06002 0.00007 0.08333 20 R20 0.02278 -0.00809 -0.00011 0.08542 21 R21 0.02117 -0.00165 0.00002 0.09009 22 A1 0.00102 0.00965 0.00008 0.09115 23 A2 -0.05297 0.04692 0.00044 0.09624 24 A3 -0.03222 0.03069 -0.00031 0.13085 25 A4 -0.01314 -0.00577 -0.00028 0.15760 26 A5 -0.01244 0.03507 0.00014 0.15851 27 A6 0.02434 -0.02931 -0.00011 0.17598 28 A7 0.02545 -0.03112 -0.00040 0.19786 29 A8 -0.01535 0.03718 0.00023 0.30654 30 A9 -0.01121 -0.00717 0.00055 0.31095 31 A10 -0.04289 0.04189 -0.00088 0.32507 32 A11 -0.02859 0.03375 -0.00008 0.32639 33 A12 -0.00708 0.00979 0.00043 0.32708 34 A13 -0.03676 -0.01238 -0.00026 0.32843 35 A14 -0.02636 0.04244 -0.00010 0.33492 36 A15 -0.02319 0.04929 0.00042 0.33667 37 A16 -0.03503 0.04874 -0.00007 0.34109 38 A17 -0.01998 0.04667 -0.00029 0.34206 39 A18 -0.02854 -0.00360 -0.00510 0.39074 40 A19 0.19639 -0.18714 -0.00185 0.43129 41 A20 -0.04969 0.00107 -0.01904 0.53083 42 A21 0.05917 -0.02887 0.00220 0.63272 43 A22 0.04838 -0.03225 0.000001000.00000 44 A23 0.17819 -0.17831 0.000001000.00000 45 A24 -0.02310 -0.01194 0.000001000.00000 46 A25 0.04263 -0.06094 0.000001000.00000 47 A26 0.17754 -0.13080 0.000001000.00000 48 A27 -0.01660 -0.00333 0.000001000.00000 49 A28 0.02929 -0.00251 0.000001000.00000 50 A29 0.13964 -0.15584 0.000001000.00000 51 A30 0.03156 -0.07096 0.000001000.00000 52 D1 -0.28218 0.24326 0.000001000.00000 53 D2 -0.28859 0.24039 0.000001000.00000 54 D3 -0.05682 0.00701 0.000001000.00000 55 D4 -0.06323 0.00414 0.000001000.00000 56 D5 0.00864 0.01396 0.000001000.00000 57 D6 -0.00006 0.00537 0.000001000.00000 58 D7 -0.00114 0.01322 0.000001000.00000 59 D8 -0.00984 0.00463 0.000001000.00000 60 D9 0.28788 -0.23037 0.000001000.00000 61 D10 0.06171 0.01605 0.000001000.00000 62 D11 0.28245 -0.24121 0.000001000.00000 63 D12 0.05628 0.00522 0.000001000.00000 64 D13 0.22468 -0.22294 0.000001000.00000 65 D14 -0.00324 0.01904 0.000001000.00000 66 D15 -0.00545 -0.02287 0.000001000.00000 67 D16 -0.23337 0.21911 0.000001000.00000 68 D17 -0.02316 0.01286 0.000001000.00000 69 D18 -0.02957 0.00999 0.000001000.00000 70 D19 0.00563 0.00555 0.000001000.00000 71 D20 0.03864 0.02083 0.000001000.00000 72 D21 -0.00851 0.02404 0.000001000.00000 73 D22 0.04443 -0.02420 0.000001000.00000 74 D23 0.07745 -0.00892 0.000001000.00000 75 D24 0.03029 -0.00571 0.000001000.00000 76 D25 0.01352 -0.00102 0.000001000.00000 77 D26 0.04654 0.01426 0.000001000.00000 78 D27 -0.00062 0.01747 0.000001000.00000 79 D28 0.05567 -0.00775 0.000001000.00000 80 D29 0.05024 -0.01858 0.000001000.00000 81 D30 -0.03527 -0.02781 0.000001000.00000 82 D31 -0.06527 -0.01257 0.000001000.00000 83 D32 -0.03770 -0.00705 0.000001000.00000 84 D33 -0.02615 -0.03715 0.000001000.00000 85 D34 -0.05615 -0.02191 0.000001000.00000 86 D35 -0.02857 -0.01638 0.000001000.00000 87 D36 -0.05641 -0.00680 0.000001000.00000 88 D37 -0.08641 0.00844 0.000001000.00000 89 D38 -0.05883 0.01397 0.000001000.00000 90 D39 0.01737 0.00804 0.000001000.00000 91 D40 0.19566 -0.16555 0.000001000.00000 92 D41 -0.03226 0.07643 0.000001000.00000 93 D42 0.04639 -0.04936 0.000001000.00000 94 D43 -0.18374 0.15071 0.000001000.00000 RFO step: Lambda0=6.341216078D-05 Lambda=-9.48433871D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02634826 RMS(Int)= 0.00050164 Iteration 2 RMS(Cart)= 0.00049542 RMS(Int)= 0.00013408 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07727 0.00140 0.00000 0.00256 0.00262 2.07988 R2 2.07477 0.00141 0.00000 0.00204 0.00204 2.07680 R3 2.59732 0.01079 0.00000 0.01396 0.01407 2.61139 R4 3.99531 -0.00107 0.00000 0.01143 0.01134 4.00665 R5 4.49610 -0.00070 0.00000 0.03510 0.03534 4.53144 R6 4.47903 -0.00013 0.00000 0.00222 0.00211 4.48114 R7 2.07940 0.00154 0.00000 0.00293 0.00293 2.08233 R8 2.63676 -0.00050 0.00000 0.00453 0.00463 2.64138 R9 5.28430 0.00055 0.00000 -0.03332 -0.03346 5.25084 R10 2.08171 0.00015 0.00000 0.00050 0.00050 2.08221 R11 2.61583 -0.00116 0.00000 -0.00361 -0.00356 2.61227 R12 2.08034 0.00020 0.00000 -0.00015 -0.00015 2.08019 R13 2.07734 -0.00053 0.00000 -0.00076 -0.00076 2.07658 R14 4.00022 -0.00039 0.00000 0.00506 0.00496 4.00519 R15 4.55438 -0.00091 0.00000 -0.00740 -0.00727 4.54711 R16 4.48223 -0.00047 0.00000 -0.00213 -0.00212 4.48011 R17 2.08240 -0.00173 0.00000 -0.00337 -0.00337 2.07904 R18 2.08058 -0.00132 0.00000 -0.00294 -0.00302 2.07756 R19 2.64061 -0.01472 0.00000 -0.02798 -0.02808 2.61253 R20 2.07991 -0.00082 0.00000 -0.00217 -0.00224 2.07768 R21 2.08225 -0.00177 0.00000 -0.00335 -0.00335 2.07890 A1 2.00454 -0.00045 0.00000 -0.00167 -0.00169 2.00285 A2 2.11687 0.00030 0.00000 0.00017 0.00002 2.11689 A3 2.08547 0.00050 0.00000 0.00691 0.00695 2.09242 A4 2.08420 0.00131 0.00000 0.00324 0.00329 2.08749 A5 2.11952 -0.00152 0.00000 -0.00334 -0.00346 2.11607 A6 2.06772 0.00008 0.00000 -0.00149 -0.00149 2.06624 A7 2.06614 0.00058 0.00000 0.00056 0.00058 2.06672 A8 2.11626 -0.00082 0.00000 -0.00157 -0.00168 2.11458 A9 2.08906 0.00011 0.00000 -0.00054 -0.00052 2.08854 A10 2.11266 0.00082 0.00000 0.00295 0.00294 2.11559 A11 2.09880 -0.00111 0.00000 -0.00312 -0.00306 2.09574 A12 2.00343 0.00008 0.00000 -0.00051 -0.00053 2.00290 A13 2.00875 0.00084 0.00000 0.00344 0.00344 2.01219 A14 2.09163 -0.00066 0.00000 0.00085 0.00088 2.09251 A15 2.10054 -0.00079 0.00000 -0.00477 -0.00472 2.09582 A16 2.09567 -0.00010 0.00000 -0.00158 -0.00152 2.09415 A17 2.10155 -0.00149 0.00000 -0.00618 -0.00618 2.09536 A18 2.00814 0.00086 0.00000 0.00405 0.00402 2.01215 A19 1.55779 0.00010 0.00000 -0.00489 -0.00491 1.55289 A20 1.76578 0.00121 0.00000 0.00517 0.00536 1.77114 A21 1.75085 -0.00209 0.00000 -0.01339 -0.01351 1.73734 A22 1.72408 0.00012 0.00000 0.00557 0.00529 1.72937 A23 1.55642 -0.00012 0.00000 -0.00353 -0.00347 1.55295 A24 1.77410 0.00069 0.00000 -0.00030 -0.00015 1.77395 A25 1.59095 -0.00115 0.00000 -0.01336 -0.01308 1.57787 A26 1.56620 0.00046 0.00000 0.01424 0.01447 1.58067 A27 1.92030 0.00217 0.00000 0.00090 0.00022 1.92052 A28 1.90962 0.00176 0.00000 0.00830 0.00779 1.91741 A29 1.59571 -0.00010 0.00000 -0.00595 -0.00581 1.58990 A30 1.56183 0.00018 0.00000 0.00706 0.00734 1.56916 D1 2.67855 0.00082 0.00000 0.03014 0.03010 2.70865 D2 -0.62964 -0.00003 0.00000 0.01886 0.01873 -0.61091 D3 -0.03230 -0.00001 0.00000 0.01603 0.01599 -0.01631 D4 2.94269 -0.00086 0.00000 0.00474 0.00462 2.94731 D5 -2.99247 0.00100 0.00000 0.02072 0.02071 -2.97176 D6 -0.01532 0.00016 0.00000 0.00987 0.00976 -0.00556 D7 -0.01595 0.00027 0.00000 0.00998 0.00992 -0.00603 D8 2.96120 -0.00056 0.00000 -0.00087 -0.00103 2.96017 D9 0.60160 0.00111 0.00000 0.00035 0.00036 0.60197 D10 -2.94880 0.00050 0.00000 -0.00173 -0.00162 -2.95042 D11 -2.70655 0.00030 0.00000 -0.01054 -0.01062 -2.71718 D12 0.02623 -0.00030 0.00000 -0.01262 -0.01261 0.01362 D13 -2.75773 0.00177 0.00000 0.03864 0.03844 -2.71930 D14 -0.05002 0.00005 0.00000 0.02982 0.02981 -0.02021 D15 -0.06140 0.00043 0.00000 0.03827 0.03828 -0.02313 D16 2.64631 -0.00129 0.00000 0.02945 0.02965 2.67596 D17 -1.93854 -0.00029 0.00000 0.01593 0.01580 -1.92274 D18 1.03646 -0.00114 0.00000 0.00465 0.00443 1.04088 D19 -0.84059 0.00039 0.00000 -0.04792 -0.04794 -0.88853 D20 -2.84934 -0.00046 0.00000 -0.05159 -0.05150 -2.90084 D21 1.29718 -0.00029 0.00000 -0.05270 -0.05268 1.24449 D22 1.17012 0.00005 0.00000 -0.05026 -0.05031 1.11981 D23 -0.83863 -0.00080 0.00000 -0.05393 -0.05386 -0.89250 D24 -2.97530 -0.00063 0.00000 -0.05504 -0.05505 -3.03035 D25 -2.96475 0.00027 0.00000 -0.04578 -0.04579 -3.01054 D26 1.30969 -0.00058 0.00000 -0.04945 -0.04935 1.26034 D27 -0.82698 -0.00041 0.00000 -0.05056 -0.05053 -0.87751 D28 -1.04529 0.00101 0.00000 0.00051 0.00061 -1.04467 D29 1.92974 0.00020 0.00000 -0.01038 -0.01038 1.91937 D30 0.97256 0.00158 0.00000 -0.04106 -0.04113 0.93143 D31 -1.16898 0.00128 0.00000 -0.03887 -0.03891 -1.20790 D32 3.10615 0.00042 0.00000 -0.04308 -0.04306 3.06309 D33 -1.14472 0.00076 0.00000 -0.04387 -0.04391 -1.18863 D34 2.99693 0.00046 0.00000 -0.04169 -0.04170 2.95523 D35 0.98887 -0.00040 0.00000 -0.04589 -0.04585 0.94303 D36 3.12854 0.00065 0.00000 -0.04255 -0.04260 3.08594 D37 0.98700 0.00035 0.00000 -0.04036 -0.04038 0.94662 D38 -1.02106 -0.00051 0.00000 -0.04456 -0.04453 -1.06559 D39 -0.08893 0.00106 0.00000 0.05710 0.05711 -0.03181 D40 1.71866 0.00209 0.00000 0.05446 0.05432 1.77298 D41 -1.85681 0.00037 0.00000 0.04563 0.04569 -1.81111 D42 1.71786 0.00075 0.00000 0.04128 0.04123 1.75910 D43 -1.86899 -0.00059 0.00000 0.04091 0.04107 -1.82792 Item Value Threshold Converged? Maximum Force 0.014717 0.000450 NO RMS Force 0.002082 0.000300 NO Maximum Displacement 0.111889 0.001800 NO RMS Displacement 0.026365 0.001200 NO Predicted change in Energy=-4.720555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199957 0.846097 1.209687 2 1 0 0.622210 -0.066626 1.656921 3 1 0 0.002443 1.658929 1.922490 4 6 0 -0.473748 0.808944 0.003720 5 1 0 -1.217437 1.588168 -0.228594 6 6 0 -0.088442 -0.066831 -1.015245 7 1 0 -0.547283 0.051836 -2.009969 8 6 0 0.985104 -0.922773 -0.854711 9 1 0 1.215991 -1.370989 0.123821 10 1 0 1.385851 -1.471533 -1.718310 11 6 0 2.137053 1.355869 0.514593 12 1 0 2.547737 1.203855 1.523863 13 1 0 1.800445 2.378887 0.293675 14 6 0 2.508454 0.511091 -0.514824 15 1 0 2.446607 0.854954 -1.557295 16 1 0 3.228109 -0.300069 -0.329465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100627 0.000000 3 H 1.098997 1.852614 0.000000 4 C 1.381889 2.168138 2.151955 0.000000 5 H 2.151355 3.110918 2.473919 1.101922 0.000000 6 C 2.422176 2.765050 3.408342 1.397760 2.152318 7 H 3.399324 3.850693 4.283594 2.152571 2.445960 8 C 2.829682 2.678242 3.917098 2.421569 3.398240 9 H 2.669626 2.098651 3.726703 2.760752 3.847386 10 H 3.918025 3.734849 4.996903 3.409409 4.284639 11 C 2.120227 2.371320 2.574991 2.715953 3.443674 12 H 2.395573 2.310732 2.616203 3.405314 4.170771 13 H 2.397934 3.037633 2.530650 2.778624 3.163165 14 C 2.900918 2.933965 3.679419 3.041568 3.888996 15 H 3.564226 3.809058 4.327726 3.311700 3.965887 16 H 3.585023 3.284956 4.394757 3.878746 4.830993 6 7 8 9 10 6 C 0.000000 7 H 1.101859 0.000000 8 C 1.382356 2.152370 0.000000 9 H 2.167913 3.112335 1.100787 0.000000 10 H 2.154304 2.478453 1.098881 1.852676 0.000000 11 C 3.052426 3.908910 2.897273 2.904619 3.680267 12 H 3.874422 4.836762 3.552743 3.219237 4.361120 13 H 3.355995 4.029115 3.589503 3.798949 4.364139 14 C 2.707080 3.432769 2.119454 2.370771 2.576706 15 H 2.751359 3.132617 2.406227 3.048834 2.561966 16 H 3.394731 4.147471 2.386360 2.323996 2.587496 11 12 13 14 15 11 C 0.000000 12 H 1.100180 0.000000 13 H 1.099398 1.858092 0.000000 14 C 1.382493 2.153534 2.154904 0.000000 15 H 2.153940 3.102498 2.483141 1.099461 0.000000 16 H 2.155218 2.481837 3.098925 1.100109 1.858061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.371673 1.420771 0.506598 2 1 0 -0.088152 1.060945 1.507358 3 1 0 -0.247928 2.502096 0.354217 4 6 0 -1.247702 0.708858 -0.290502 5 1 0 -1.828915 1.234663 -1.065069 6 6 0 -1.262298 -0.688805 -0.282965 7 1 0 -1.858908 -1.211054 -1.048083 8 6 0 -0.395703 -1.408785 0.518004 9 1 0 -0.093690 -1.037698 1.509374 10 1 0 -0.293960 -2.494515 0.382438 11 6 0 1.467593 0.676183 -0.240432 12 1 0 2.013368 1.202123 0.557009 13 1 0 1.332448 1.245333 -1.171281 14 6 0 1.444660 -0.705923 -0.263747 15 1 0 1.269389 -1.236697 -1.210517 16 1 0 1.987077 -1.278984 0.502821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3746373 3.8576585 2.4534432 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9891667143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.800853 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.432159 Diff=-0.537D+01 RMSDP= 0.585D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.073030 Diff=-0.359D+00 RMSDP= 0.249D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.026708 Diff=-0.463D-01 RMSDP= 0.329D-03. It= 5 PL= 0.551D-03 DiagD=F ESCF= 3.038538 Diff= 0.118D-01 RMSDP= 0.208D-03. It= 6 PL= 0.245D-03 DiagD=F ESCF= 3.038303 Diff=-0.234D-03 RMSDP= 0.266D-03. It= 7 PL= 0.804D-04 DiagD=F ESCF= 3.038035 Diff=-0.268D-03 RMSDP= 0.787D-04. It= 8 PL= 0.478D-04 DiagD=F ESCF= 3.038099 Diff= 0.638D-04 RMSDP= 0.596D-04. 3-point extrapolation. It= 9 PL= 0.303D-04 DiagD=F ESCF= 3.038082 Diff=-0.176D-04 RMSDP= 0.129D-03. It= 10 PL= 0.106D-03 DiagD=F ESCF= 3.038070 Diff=-0.120D-04 RMSDP= 0.722D-04. It= 11 PL= 0.359D-04 DiagD=F ESCF= 3.038092 Diff= 0.228D-04 RMSDP= 0.545D-04. It= 12 PL= 0.237D-04 DiagD=F ESCF= 3.038078 Diff=-0.147D-04 RMSDP= 0.131D-03. 3-point extrapolation. It= 13 PL= 0.421D-05 DiagD=F ESCF= 3.038026 Diff=-0.514D-04 RMSDP= 0.950D-05. It= 14 PL= 0.245D-05 DiagD=F ESCF= 3.038061 Diff= 0.349D-04 RMSDP= 0.706D-05. It= 15 PL= 0.173D-05 DiagD=F ESCF= 3.038058 Diff=-0.280D-05 RMSDP= 0.162D-04. It= 16 PL= 0.943D-06 DiagD=F ESCF= 3.038058 Diff=-0.803D-06 RMSDP= 0.141D-05. 4-point extrapolation. It= 17 PL= 0.572D-06 DiagD=F ESCF= 3.038058 Diff= 0.485D-06 RMSDP= 0.107D-05. It= 18 PL= 0.523D-06 DiagD=F ESCF= 3.038058 Diff= 0.236D-07 RMSDP= 0.721D-06. It= 19 PL= 0.231D-06 DiagD=F ESCF= 3.038058 Diff=-0.334D-07 RMSDP= 0.546D-06. It= 20 PL= 0.165D-06 DiagD=F ESCF= 3.038058 Diff=-0.145D-08 RMSDP= 0.413D-06. 3-point extrapolation. It= 21 PL= 0.128D-06 DiagD=F ESCF= 3.038058 Diff=-0.853D-09 RMSDP= 0.112D-05. It= 22 PL= 0.530D-06 DiagD=F ESCF= 3.038058 Diff=-0.342D-09 RMSDP= 0.473D-06. It= 23 PL= 0.149D-06 DiagD=F ESCF= 3.038058 Diff= 0.696D-09 RMSDP= 0.357D-06. It= 24 PL= 0.111D-06 DiagD=F ESCF= 3.038058 Diff=-0.634D-09 RMSDP= 0.906D-06. It= 25 PL= 0.367D-07 DiagD=F ESCF= 3.038058 Diff=-0.244D-08 RMSDP= 0.516D-07. Energy= 0.111648763090 NIter= 26. Dipole moment= 0.213482 -0.004838 0.050244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222957 0.000134835 -0.000037792 2 1 0.000202380 0.000009344 -0.000164171 3 1 0.000012909 -0.000102863 0.000111135 4 6 0.000078759 -0.000260344 -0.000161374 5 1 0.000068103 -0.000020430 -0.000062414 6 6 0.000263634 -0.000326114 0.000341165 7 1 0.000124476 0.000073998 0.000037748 8 6 -0.000518664 0.000505850 -0.000014649 9 1 0.000042694 0.000035414 -0.000046039 10 1 -0.000138916 0.000049095 0.000004088 11 6 0.000005184 0.000033234 0.000239905 12 1 0.000046059 0.000143728 0.000060165 13 1 -0.000205675 0.000059643 -0.000077067 14 6 0.000089086 -0.000289910 -0.000177757 15 1 0.000186207 0.000072510 -0.000120733 16 1 -0.000033279 -0.000117991 0.000067791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518664 RMS 0.000175039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000689585 RMS 0.000106882 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.09024 0.00078 0.00816 0.01531 0.02134 Eigenvalues --- 0.02197 0.02373 0.03489 0.03956 0.04181 Eigenvalues --- 0.04829 0.05120 0.05271 0.05915 0.06566 Eigenvalues --- 0.07258 0.07772 0.08068 0.08347 0.08521 Eigenvalues --- 0.09041 0.09112 0.09645 0.13144 0.15719 Eigenvalues --- 0.15830 0.17488 0.19804 0.30680 0.31108 Eigenvalues --- 0.32510 0.32640 0.32708 0.32811 0.33492 Eigenvalues --- 0.33668 0.34109 0.34207 0.39227 0.43208 Eigenvalues --- 0.53762 0.634531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01703 -0.00181 -0.08376 0.43763 0.14341 R6 R7 R8 R9 R10 1 0.04278 0.00931 0.13848 0.04424 0.00884 R11 R12 R13 R14 R15 1 -0.07316 -0.01450 -0.00067 0.45720 0.12087 R16 R17 R18 R19 R20 1 0.07547 -0.00162 -0.00815 -0.06731 -0.00892 R21 A1 A2 A3 A4 1 -0.00234 0.00885 0.04465 0.02995 -0.00589 A5 A6 A7 A8 A9 1 0.03534 -0.02917 -0.03064 0.03636 -0.00677 A10 A11 A12 A13 A14 1 0.04066 0.03570 0.00923 -0.01250 0.04420 A15 A16 A17 A18 A19 1 0.04862 0.04796 0.04933 -0.00372 -0.18137 A20 A21 A22 A23 A24 1 -0.00168 -0.02984 -0.03424 -0.17370 -0.01385 A25 A26 A27 A28 A29 1 -0.06162 -0.13159 -0.00356 -0.00181 -0.15391 A30 D1 D2 D3 D4 1 -0.07286 0.23786 0.23676 0.00248 0.00137 D5 D6 D7 D8 D9 1 0.01127 0.00356 0.01239 0.00467 -0.22648 D10 D11 D12 D13 D14 1 0.01907 -0.23657 0.00898 -0.22114 0.01830 D15 D16 D17 D18 D19 1 -0.01961 0.21984 0.01309 0.01199 0.00338 D20 D21 D22 D23 D24 1 0.01840 0.02391 -0.02684 -0.01181 -0.00631 D25 D26 D27 D28 D29 1 -0.00579 0.00923 0.01473 -0.00740 -0.01749 D30 D31 D32 D33 D34 1 -0.02870 -0.01282 -0.00649 -0.03669 -0.02080 D35 D36 D37 D38 D39 1 -0.01448 -0.00702 0.00886 0.01518 0.00757 D40 D41 D42 D43 1 -0.16344 0.07601 -0.05014 0.15140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00990 -0.01703 0.00009 -0.09024 2 R2 0.00788 -0.00181 0.00028 0.00078 3 R3 0.05470 -0.08376 -0.00005 0.00816 4 R4 -0.22305 0.43763 -0.00001 0.01531 5 R5 0.14373 0.14341 0.00004 0.02134 6 R6 0.17269 0.04278 -0.00006 0.02197 7 R7 -0.00268 0.00931 0.00006 0.02373 8 R8 -0.04118 0.13848 -0.00002 0.03489 9 R9 0.31935 0.04424 0.00001 0.03956 10 R10 -0.00269 0.00884 0.00014 0.04181 11 R11 0.05386 -0.07316 -0.00007 0.04829 12 R12 0.01064 -0.01450 0.00007 0.05120 13 R13 0.00786 -0.00067 0.00012 0.05271 14 R14 -0.20883 0.45720 -0.00002 0.05915 15 R15 0.08039 0.12087 -0.00003 0.06566 16 R16 0.15156 0.07547 0.00003 0.07258 17 R17 0.02100 -0.00162 -0.00002 0.07772 18 R18 0.02380 -0.00815 0.00002 0.08068 19 R19 0.05414 -0.06731 0.00003 0.08347 20 R20 0.02266 -0.00892 0.00001 0.08521 21 R21 0.02099 -0.00234 -0.00013 0.09041 22 A1 0.00115 0.00885 0.00007 0.09112 23 A2 -0.05028 0.04465 0.00003 0.09645 24 A3 -0.03105 0.02995 -0.00001 0.13144 25 A4 -0.01280 -0.00589 -0.00005 0.15719 26 A5 -0.01313 0.03534 0.00003 0.15830 27 A6 0.02440 -0.02917 -0.00012 0.17488 28 A7 0.02533 -0.03064 -0.00012 0.19804 29 A8 -0.01544 0.03636 0.00007 0.30680 30 A9 -0.01128 -0.00677 0.00002 0.31108 31 A10 -0.04311 0.04066 0.00017 0.32510 32 A11 -0.02880 0.03570 -0.00007 0.32640 33 A12 -0.00699 0.00923 -0.00002 0.32708 34 A13 -0.03621 -0.01250 0.00010 0.32811 35 A14 -0.02590 0.04420 -0.00005 0.33492 36 A15 -0.02458 0.04862 -0.00005 0.33668 37 A16 -0.03571 0.04796 0.00002 0.34109 38 A17 -0.02106 0.04933 0.00004 0.34207 39 A18 -0.02918 -0.00372 0.00075 0.39227 40 A19 0.19675 -0.18137 -0.00036 0.43208 41 A20 -0.05036 -0.00168 0.00009 0.53762 42 A21 0.05701 -0.02984 -0.00034 0.63453 43 A22 0.04812 -0.03424 0.000001000.00000 44 A23 0.17842 -0.17370 0.000001000.00000 45 A24 -0.02333 -0.01385 0.000001000.00000 46 A25 0.04080 -0.06162 0.000001000.00000 47 A26 0.18011 -0.13159 0.000001000.00000 48 A27 -0.01722 -0.00356 0.000001000.00000 49 A28 0.02955 -0.00181 0.000001000.00000 50 A29 0.13959 -0.15391 0.000001000.00000 51 A30 0.03236 -0.07286 0.000001000.00000 52 D1 -0.27920 0.23786 0.000001000.00000 53 D2 -0.28683 0.23676 0.000001000.00000 54 D3 -0.05525 0.00248 0.000001000.00000 55 D4 -0.06289 0.00137 0.000001000.00000 56 D5 0.01095 0.01127 0.000001000.00000 57 D6 0.00080 0.00356 0.000001000.00000 58 D7 -0.00023 0.01239 0.000001000.00000 59 D8 -0.01038 0.00467 0.000001000.00000 60 D9 0.28783 -0.22648 0.000001000.00000 61 D10 0.06186 0.01907 0.000001000.00000 62 D11 0.28116 -0.23657 0.000001000.00000 63 D12 0.05519 0.00898 0.000001000.00000 64 D13 0.22707 -0.22114 0.000001000.00000 65 D14 -0.00097 0.01830 0.000001000.00000 66 D15 -0.00286 -0.01961 0.000001000.00000 67 D16 -0.23090 0.21984 0.000001000.00000 68 D17 -0.02041 0.01309 0.000001000.00000 69 D18 -0.02805 0.01199 0.000001000.00000 70 D19 0.00074 0.00338 0.000001000.00000 71 D20 0.03412 0.01840 0.000001000.00000 72 D21 -0.01385 0.02391 0.000001000.00000 73 D22 0.04058 -0.02684 0.000001000.00000 74 D23 0.07397 -0.01181 0.000001000.00000 75 D24 0.02600 -0.00631 0.000001000.00000 76 D25 0.01054 -0.00579 0.000001000.00000 77 D26 0.04392 0.00923 0.000001000.00000 78 D27 -0.00405 0.01473 0.000001000.00000 79 D28 0.05505 -0.00740 0.000001000.00000 80 D29 0.04838 -0.01749 0.000001000.00000 81 D30 -0.03762 -0.02870 0.000001000.00000 82 D31 -0.06761 -0.01282 0.000001000.00000 83 D32 -0.04008 -0.00649 0.000001000.00000 84 D33 -0.02904 -0.03669 0.000001000.00000 85 D34 -0.05903 -0.02080 0.000001000.00000 86 D35 -0.03151 -0.01448 0.000001000.00000 87 D36 -0.05918 -0.00702 0.000001000.00000 88 D37 -0.08917 0.00886 0.000001000.00000 89 D38 -0.06165 0.01518 0.000001000.00000 90 D39 0.02227 0.00757 0.000001000.00000 91 D40 0.20030 -0.16344 0.000001000.00000 92 D41 -0.02774 0.07601 0.000001000.00000 93 D42 0.04904 -0.05014 0.000001000.00000 94 D43 -0.18089 0.15140 0.000001000.00000 RFO step: Lambda0=8.408233415D-08 Lambda=-9.27416681D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.03061804 RMS(Int)= 0.00065571 Iteration 2 RMS(Cart)= 0.00066174 RMS(Int)= 0.00017129 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07988 0.00005 0.00000 0.00033 0.00035 2.08024 R2 2.07680 -0.00001 0.00000 -0.00064 -0.00064 2.07616 R3 2.61139 -0.00008 0.00000 -0.00125 -0.00114 2.61025 R4 4.00665 0.00000 0.00000 -0.00520 -0.00533 4.00132 R5 4.53144 0.00004 0.00000 0.00982 0.01009 4.54153 R6 4.48114 -0.00011 0.00000 -0.01115 -0.01120 4.46995 R7 2.08233 -0.00005 0.00000 -0.00088 -0.00088 2.08145 R8 2.64138 -0.00037 0.00000 -0.00291 -0.00279 2.63859 R9 5.25084 0.00002 0.00000 -0.06541 -0.06556 5.18527 R10 2.08221 -0.00008 0.00000 -0.00066 -0.00066 2.08155 R11 2.61227 -0.00069 0.00000 -0.00351 -0.00342 2.60885 R12 2.08019 -0.00003 0.00000 -0.00034 -0.00031 2.07988 R13 2.07658 -0.00008 0.00000 -0.00033 -0.00033 2.07625 R14 4.00519 -0.00003 0.00000 -0.00916 -0.00929 3.99590 R15 4.54711 0.00008 0.00000 -0.02513 -0.02493 4.52218 R16 4.48011 -0.00005 0.00000 -0.01274 -0.01280 4.46730 R17 2.07904 0.00005 0.00000 0.00044 0.00044 2.07948 R18 2.07756 0.00011 0.00000 0.00124 0.00115 2.07871 R19 2.61253 0.00031 0.00000 0.00575 0.00563 2.61817 R20 2.07768 0.00009 0.00000 0.00114 0.00104 2.07872 R21 2.07890 0.00008 0.00000 0.00089 0.00089 2.07979 A1 2.00285 0.00000 0.00000 -0.00038 -0.00039 2.00246 A2 2.11689 -0.00004 0.00000 -0.00128 -0.00136 2.11553 A3 2.09242 0.00007 0.00000 0.00419 0.00428 2.09671 A4 2.08749 0.00005 0.00000 0.00150 0.00158 2.08906 A5 2.11607 0.00001 0.00000 -0.00172 -0.00188 2.11418 A6 2.06624 -0.00005 0.00000 -0.00014 -0.00008 2.06616 A7 2.06672 -0.00002 0.00000 0.00018 0.00020 2.06692 A8 2.11458 0.00007 0.00000 -0.00010 -0.00020 2.11438 A9 2.08854 -0.00005 0.00000 -0.00061 -0.00055 2.08799 A10 2.11559 -0.00001 0.00000 -0.00032 -0.00035 2.11524 A11 2.09574 -0.00006 0.00000 -0.00288 -0.00285 2.09289 A12 2.00290 0.00003 0.00000 -0.00033 -0.00035 2.00254 A13 2.01219 -0.00002 0.00000 0.00056 0.00050 2.01269 A14 2.09251 0.00006 0.00000 0.00419 0.00423 2.09674 A15 2.09582 0.00000 0.00000 -0.00298 -0.00287 2.09295 A16 2.09415 0.00002 0.00000 -0.00032 -0.00022 2.09393 A17 2.09536 0.00002 0.00000 -0.00216 -0.00216 2.09320 A18 2.01215 -0.00002 0.00000 -0.00079 -0.00081 2.01134 A19 1.55289 -0.00007 0.00000 -0.00360 -0.00357 1.54932 A20 1.77114 0.00000 0.00000 0.00555 0.00577 1.77691 A21 1.73734 0.00002 0.00000 -0.00834 -0.00866 1.72869 A22 1.72937 0.00016 0.00000 0.01042 0.01016 1.73952 A23 1.55295 -0.00001 0.00000 -0.00241 -0.00239 1.55056 A24 1.77395 -0.00006 0.00000 0.00057 0.00079 1.77473 A25 1.57787 0.00000 0.00000 -0.00649 -0.00609 1.57178 A26 1.58067 -0.00001 0.00000 0.00754 0.00779 1.58846 A27 1.92052 -0.00007 0.00000 -0.00488 -0.00572 1.91480 A28 1.91741 -0.00017 0.00000 0.00362 0.00287 1.92028 A29 1.58990 0.00004 0.00000 -0.00957 -0.00936 1.58054 A30 1.56916 0.00009 0.00000 0.01355 0.01387 1.58303 D1 2.70865 0.00010 0.00000 0.01875 0.01880 2.72745 D2 -0.61091 0.00011 0.00000 0.01637 0.01628 -0.59463 D3 -0.01631 0.00005 0.00000 0.01174 0.01173 -0.00458 D4 2.94731 0.00007 0.00000 0.00937 0.00921 2.95652 D5 -2.97176 0.00001 0.00000 0.01302 0.01318 -2.95858 D6 -0.00556 0.00002 0.00000 0.00950 0.00956 0.00401 D7 -0.00603 0.00003 0.00000 0.01084 0.01086 0.00483 D8 2.96017 0.00004 0.00000 0.00732 0.00724 2.96742 D9 0.60197 -0.00001 0.00000 0.00621 0.00630 0.60827 D10 -2.95042 -0.00010 0.00000 -0.00392 -0.00377 -2.95419 D11 -2.71718 0.00000 0.00000 0.00273 0.00272 -2.71446 D12 0.01362 -0.00010 0.00000 -0.00740 -0.00735 0.00626 D13 -2.71930 0.00001 0.00000 0.04745 0.04717 -2.67212 D14 -0.02021 0.00005 0.00000 0.03886 0.03886 0.01865 D15 -0.02313 0.00010 0.00000 0.05208 0.05206 0.02894 D16 2.67596 0.00014 0.00000 0.04350 0.04375 2.71971 D17 -1.92274 0.00002 0.00000 0.00898 0.00890 -1.91384 D18 1.04088 0.00003 0.00000 0.00661 0.00638 1.04727 D19 -0.88853 -0.00006 0.00000 -0.06089 -0.06092 -0.94946 D20 -2.90084 -0.00004 0.00000 -0.06145 -0.06141 -2.96224 D21 1.24449 -0.00002 0.00000 -0.06032 -0.06027 1.18422 D22 1.11981 -0.00008 0.00000 -0.06164 -0.06167 1.05814 D23 -0.89250 -0.00006 0.00000 -0.06220 -0.06215 -0.95465 D24 -3.03035 -0.00004 0.00000 -0.06106 -0.06102 -3.09137 D25 -3.01054 -0.00001 0.00000 -0.05823 -0.05823 -3.06877 D26 1.26034 0.00001 0.00000 -0.05879 -0.05871 1.20163 D27 -0.87751 0.00004 0.00000 -0.05765 -0.05758 -0.93509 D28 -1.04467 -0.00010 0.00000 0.00267 0.00291 -1.04176 D29 1.91937 -0.00009 0.00000 -0.00081 -0.00067 1.91870 D30 0.93143 -0.00003 0.00000 -0.05465 -0.05472 0.87670 D31 -1.20790 -0.00003 0.00000 -0.05100 -0.05108 -1.25898 D32 3.06309 -0.00001 0.00000 -0.05042 -0.05041 3.01268 D33 -1.18863 -0.00004 0.00000 -0.05471 -0.05473 -1.24336 D34 2.95523 -0.00004 0.00000 -0.05106 -0.05109 2.90414 D35 0.94303 -0.00002 0.00000 -0.05047 -0.05041 0.89261 D36 3.08594 -0.00007 0.00000 -0.05389 -0.05391 3.03203 D37 0.94662 -0.00006 0.00000 -0.05024 -0.05026 0.89635 D38 -1.06559 -0.00004 0.00000 -0.04965 -0.04959 -1.11518 D39 -0.03181 0.00009 0.00000 0.06657 0.06654 0.03473 D40 1.77298 0.00003 0.00000 0.05678 0.05657 1.82955 D41 -1.81111 0.00007 0.00000 0.04820 0.04825 -1.76286 D42 1.75910 0.00007 0.00000 0.05723 0.05715 1.81624 D43 -1.82792 0.00015 0.00000 0.06186 0.06204 -1.76588 Item Value Threshold Converged? Maximum Force 0.000690 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.125070 0.001800 NO RMS Displacement 0.030646 0.001200 NO Predicted change in Energy=-5.096536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207841 0.832846 1.215941 2 1 0 0.649404 -0.081816 1.640448 3 1 0 0.009023 1.629079 1.946374 4 6 0 -0.473733 0.807776 0.014784 5 1 0 -1.220340 1.587105 -0.205292 6 6 0 -0.090499 -0.053921 -1.014881 7 1 0 -0.545828 0.081474 -2.008696 8 6 0 0.979594 -0.913306 -0.865667 9 1 0 1.205097 -1.379668 0.105429 10 1 0 1.375067 -1.452436 -1.737502 11 6 0 2.126035 1.371458 0.499112 12 1 0 2.535513 1.270039 1.515456 13 1 0 1.766456 2.376920 0.234981 14 6 0 2.515704 0.492729 -0.498650 15 1 0 2.490979 0.810663 -1.551425 16 1 0 3.222737 -0.319134 -0.270055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100814 0.000000 3 H 1.098658 1.852253 0.000000 4 C 1.381285 2.166932 2.153748 0.000000 5 H 2.151397 3.112555 2.478459 1.101457 0.000000 6 C 2.419076 2.756630 3.407554 1.396281 2.150568 7 H 3.395712 3.843370 4.283167 2.151089 2.444209 8 C 2.824490 2.661018 3.913222 2.418570 3.395270 9 H 2.668890 2.085546 3.724545 2.758913 3.844611 10 H 3.912512 3.716952 4.993271 3.405455 4.280492 11 C 2.117407 2.365395 2.577338 2.703905 3.426501 12 H 2.387238 2.323907 2.588001 3.394298 4.143421 13 H 2.403275 3.044426 2.564508 2.743929 3.120673 14 C 2.895122 2.896363 3.681424 3.049525 3.904067 15 H 3.587691 3.791566 4.366292 3.352989 4.023534 16 H 3.553145 3.213781 4.363032 3.874912 4.835170 6 7 8 9 10 6 C 0.000000 7 H 1.101510 0.000000 8 C 1.380545 2.150119 0.000000 9 H 2.165933 3.109694 1.100624 0.000000 10 H 2.150792 2.473108 1.098706 1.852182 0.000000 11 C 3.039227 3.884843 2.897775 2.927765 3.679779 12 H 3.879615 4.829802 3.585754 3.283159 4.397754 13 H 3.304455 3.955985 3.557551 3.800509 4.325257 14 C 2.712492 3.438364 2.114538 2.363995 2.572834 15 H 2.774782 3.156424 2.393036 3.032525 2.530119 16 H 3.406264 4.169584 2.395722 2.310106 2.617567 11 12 13 14 15 11 C 0.000000 12 H 1.100415 0.000000 13 H 1.100008 1.859100 0.000000 14 C 1.385473 2.158987 2.156331 0.000000 15 H 2.156937 3.101414 2.483816 1.100013 0.000000 16 H 2.156960 2.487126 3.105564 1.100578 1.858445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.399678 -1.405435 0.518805 2 1 0 0.092179 -1.031416 1.507412 3 1 0 0.304168 -2.492136 0.388397 4 6 0 1.263113 -0.684123 -0.282531 5 1 0 1.858392 -1.204072 -1.049672 6 6 0 1.244552 0.712013 -0.290225 7 1 0 1.821962 1.239812 -1.065692 8 6 0 0.365905 1.418825 0.506206 9 1 0 0.082314 1.054106 1.505169 10 1 0 0.242355 2.500668 0.359561 11 6 0 -1.440600 -0.711450 -0.265525 12 1 0 -1.984620 -1.289048 0.496929 13 1 0 -1.257787 -1.238720 -1.213461 14 6 0 -1.467186 0.673517 -0.239158 15 1 0 -1.332726 1.243590 -1.170268 16 1 0 -2.019014 1.197134 0.556193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3816934 3.8657930 2.4590142 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0755071964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.702652 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.443D-01 DiagD=T ESCF= 19.933983 Diff=-0.808D+02 RMSDP= 0.455D-01. It= 3 PL= 0.242D-01 DiagD=F ESCF= 5.996992 Diff=-0.139D+02 RMSDP= 0.425D-01. It= 4 PL= 0.596D-02 DiagD=F ESCF= -0.989488 Diff=-0.699D+01 RMSDP= 0.722D-02. It= 5 PL= 0.493D-02 DiagD=F ESCF= 3.116212 Diff= 0.411D+01 RMSDP= 0.339D-02. It= 6 PL= 0.177D-02 DiagD=F ESCF= 3.051007 Diff=-0.652D-01 RMSDP= 0.175D-02. It= 7 PL= 0.499D-03 DiagD=F ESCF= 3.037503 Diff=-0.135D-01 RMSDP= 0.544D-03. It= 8 PL= 0.171D-03 DiagD=F ESCF= 3.039901 Diff= 0.240D-02 RMSDP= 0.367D-03. It= 9 PL= 0.116D-03 DiagD=F ESCF= 3.039273 Diff=-0.628D-03 RMSDP= 0.654D-03. It= 10 PL= 0.685D-04 DiagD=F ESCF= 3.037915 Diff=-0.136D-02 RMSDP= 0.129D-03. It= 11 PL= 0.301D-04 DiagD=F ESCF= 3.038565 Diff= 0.651D-03 RMSDP= 0.712D-04. It= 12 PL= 0.189D-04 DiagD=F ESCF= 3.038541 Diff=-0.244D-04 RMSDP= 0.118D-03. It= 13 PL= 0.158D-04 DiagD=F ESCF= 3.038495 Diff=-0.462D-04 RMSDP= 0.262D-04. 4-point extrapolation. It= 14 PL= 0.595D-05 DiagD=F ESCF= 3.038514 Diff= 0.196D-04 RMSDP= 0.157D-04. It= 15 PL= 0.625D-05 DiagD=F ESCF= 3.038515 Diff= 0.848D-06 RMSDP= 0.592D-04. It= 16 PL= 0.279D-05 DiagD=F ESCF= 3.038503 Diff=-0.122D-04 RMSDP= 0.309D-05. It= 17 PL= 0.529D-05 DiagD=F ESCF= 3.038512 Diff= 0.903D-05 RMSDP= 0.514D-05. It= 18 PL= 0.191D-05 DiagD=F ESCF= 3.038512 Diff=-0.115D-06 RMSDP= 0.620D-05. It= 19 PL= 0.877D-06 DiagD=F ESCF= 3.038512 Diff=-0.134D-06 RMSDP= 0.209D-05. It= 20 PL= 0.533D-06 DiagD=F ESCF= 3.038512 Diff= 0.287D-07 RMSDP= 0.135D-05. 3-point extrapolation. It= 21 PL= 0.367D-06 DiagD=F ESCF= 3.038512 Diff=-0.854D-08 RMSDP= 0.302D-05. It= 22 PL= 0.143D-05 DiagD=F ESCF= 3.038512 Diff=-0.631D-08 RMSDP= 0.145D-05. It= 23 PL= 0.529D-06 DiagD=F ESCF= 3.038512 Diff= 0.123D-07 RMSDP= 0.126D-05. It= 24 PL= 0.346D-06 DiagD=F ESCF= 3.038512 Diff=-0.736D-08 RMSDP= 0.284D-05. It= 25 PL= 0.250D-06 DiagD=F ESCF= 3.038512 Diff=-0.238D-07 RMSDP= 0.336D-06. It= 26 PL= 0.126D-06 DiagD=F ESCF= 3.038512 Diff= 0.149D-07 RMSDP= 0.140D-06. It= 27 PL= 0.448D-07 DiagD=F ESCF= 3.038512 Diff=-0.100D-09 RMSDP= 0.152D-06. It= 28 PL= 0.423D-07 DiagD=F ESCF= 3.038512 Diff=-0.928D-10 RMSDP= 0.573D-07. Energy= 0.111665439935 NIter= 29. Dipole moment= -0.216931 -0.005715 0.048867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001522965 0.000131104 0.000878111 2 1 -0.000343073 -0.000117301 0.000335729 3 1 -0.000059122 0.000147034 -0.000042942 4 6 -0.000998225 0.000532307 -0.000485537 5 1 -0.000310423 0.000168773 0.000094090 6 6 -0.001393499 0.001094233 -0.000802038 7 1 -0.000278986 -0.000038950 -0.000226710 8 6 0.002223835 -0.001364270 0.000306763 9 1 0.000005248 -0.000325663 0.000142759 10 1 0.000255147 -0.000151868 -0.000121099 11 6 -0.000400244 -0.001246680 -0.001061743 12 1 0.000004241 -0.000144519 -0.000364866 13 1 0.000606409 -0.000101820 0.000046892 14 6 -0.000731371 0.000978877 0.001012731 15 1 -0.000010832 0.000076128 0.000284713 16 1 -0.000092070 0.000362615 0.000003147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223835 RMS 0.000679967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002626385 RMS 0.000416290 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 Eigenvalues --- -0.08837 0.00162 0.00812 0.01471 0.02128 Eigenvalues --- 0.02249 0.02374 0.03528 0.04009 0.04130 Eigenvalues --- 0.04808 0.05103 0.05262 0.05866 0.06583 Eigenvalues --- 0.07287 0.07766 0.08085 0.08357 0.08532 Eigenvalues --- 0.09034 0.09133 0.09666 0.13192 0.15712 Eigenvalues --- 0.15824 0.17327 0.19855 0.30688 0.31108 Eigenvalues --- 0.32505 0.32642 0.32701 0.32800 0.33494 Eigenvalues --- 0.33671 0.34109 0.34209 0.39523 0.43388 Eigenvalues --- 0.53925 0.635321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01485 -0.00004 -0.07915 0.44667 0.14386 R6 R7 R8 R9 R10 1 0.05962 0.00960 0.13396 0.05752 0.00703 R11 R12 R13 R14 R15 1 -0.09653 -0.01685 -0.00322 0.46285 0.14184 R16 R17 R18 R19 R20 1 0.09572 -0.00246 -0.00847 -0.07447 -0.00843 R21 A1 A2 A3 A4 1 -0.00159 0.00819 0.04105 0.03177 -0.00220 A5 A6 A7 A8 A9 1 0.03327 -0.02992 -0.02713 0.03450 -0.00729 A10 A11 A12 A13 A14 1 0.04091 0.03103 0.01153 -0.01501 0.04540 A15 A16 A17 A18 A19 1 0.05137 0.05013 0.05088 -0.00718 -0.17679 A20 A21 A22 A23 A24 1 -0.00545 -0.02865 -0.02978 -0.16472 -0.01636 A25 A26 A27 A28 A29 1 -0.06398 -0.13614 -0.00279 -0.00799 -0.14443 A30 D1 D2 D3 D4 1 -0.07326 0.22579 0.23018 -0.00742 -0.00302 D5 D6 D7 D8 D9 1 0.00306 0.00260 0.01008 0.00962 -0.21804 D10 D11 D12 D13 D14 1 0.01534 -0.22043 0.01295 -0.22141 0.01258 D15 D16 D17 D18 D19 1 -0.01407 0.21992 0.00659 0.01099 0.00735 D20 D21 D22 D23 D24 1 0.02493 0.02888 -0.02369 -0.00611 -0.00215 D25 D26 D27 D28 D29 1 -0.00160 0.01598 0.01994 -0.01259 -0.01498 D30 D31 D32 D33 D34 1 -0.01969 -0.00927 0.00174 -0.02807 -0.01764 D35 D36 D37 D38 D39 1 -0.00663 -0.00261 0.00782 0.01882 0.00061 D40 D41 D42 D43 1 -0.16145 0.07254 -0.05935 0.14799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00964 -0.01485 -0.00078 -0.08837 2 R2 0.00778 -0.00004 -0.00024 0.00162 3 R3 0.05415 -0.07915 0.00022 0.00812 4 R4 -0.22282 0.44667 0.00007 0.01471 5 R5 0.14627 0.14386 -0.00004 0.02128 6 R6 0.17449 0.05962 0.00009 0.02249 7 R7 -0.00275 0.00960 -0.00008 0.02374 8 R8 -0.04105 0.13396 0.00006 0.03528 9 R9 0.31638 0.05752 0.00005 0.04009 10 R10 -0.00274 0.00703 -0.00016 0.04130 11 R11 0.05403 -0.09653 0.00010 0.04808 12 R12 0.01061 -0.01685 0.00001 0.05103 13 R13 0.00779 -0.00322 -0.00017 0.05262 14 R14 -0.20906 0.46285 0.00002 0.05866 15 R15 0.08046 0.14184 0.00003 0.06583 16 R16 0.15246 0.09572 -0.00007 0.07287 17 R17 0.02108 -0.00246 0.00018 0.07766 18 R18 0.02405 -0.00847 -0.00005 0.08085 19 R19 0.05400 -0.07447 0.00004 0.08357 20 R20 0.02262 -0.00843 -0.00006 0.08532 21 R21 0.02111 -0.00159 0.00027 0.09034 22 A1 0.00095 0.00819 0.00016 0.09133 23 A2 -0.04889 0.04105 -0.00003 0.09666 24 A3 -0.03020 0.03177 0.00017 0.13192 25 A4 -0.01251 -0.00220 0.00023 0.15712 26 A5 -0.01384 0.03327 -0.00002 0.15824 27 A6 0.02469 -0.02992 -0.00001 0.17327 28 A7 0.02522 -0.02713 0.00044 0.19855 29 A8 -0.01546 0.03450 -0.00023 0.30688 30 A9 -0.01130 -0.00729 0.00014 0.31108 31 A10 -0.04450 0.04091 -0.00035 0.32505 32 A11 -0.02933 0.03103 0.00027 0.32642 33 A12 -0.00737 0.01153 -0.00002 0.32701 34 A13 -0.03597 -0.01501 0.00016 0.32800 35 A14 -0.02486 0.04540 0.00017 0.33494 36 A15 -0.02456 0.05137 0.00022 0.33671 37 A16 -0.03543 0.05013 0.00000 0.34109 38 A17 -0.02185 0.05088 -0.00016 0.34209 39 A18 -0.03044 -0.00718 -0.00259 0.39523 40 A19 0.19736 -0.17679 0.00176 0.43388 41 A20 -0.05072 -0.00545 -0.00158 0.53925 42 A21 0.05542 -0.02865 0.00154 0.63532 43 A22 0.04835 -0.02978 0.000001000.00000 44 A23 0.17889 -0.16472 0.000001000.00000 45 A24 -0.02307 -0.01636 0.000001000.00000 46 A25 0.03950 -0.06398 0.000001000.00000 47 A26 0.18186 -0.13614 0.000001000.00000 48 A27 -0.01832 -0.00279 0.000001000.00000 49 A28 0.02894 -0.00799 0.000001000.00000 50 A29 0.13913 -0.14443 0.000001000.00000 51 A30 0.03392 -0.07326 0.000001000.00000 52 D1 -0.27687 0.22579 0.000001000.00000 53 D2 -0.28511 0.23018 0.000001000.00000 54 D3 -0.05396 -0.00742 0.000001000.00000 55 D4 -0.06220 -0.00302 0.000001000.00000 56 D5 0.01275 0.00306 0.000001000.00000 57 D6 0.00182 0.00260 0.000001000.00000 58 D7 0.00093 0.01008 0.000001000.00000 59 D8 -0.01000 0.00962 0.000001000.00000 60 D9 0.28813 -0.21804 0.000001000.00000 61 D10 0.06201 0.01534 0.000001000.00000 62 D11 0.28076 -0.22043 0.000001000.00000 63 D12 0.05463 0.01295 0.000001000.00000 64 D13 0.23039 -0.22141 0.000001000.00000 65 D14 0.00226 0.01258 0.000001000.00000 66 D15 0.00110 -0.01407 0.000001000.00000 67 D16 -0.22703 0.21992 0.000001000.00000 68 D17 -0.01829 0.00659 0.000001000.00000 69 D18 -0.02653 0.01099 0.000001000.00000 70 D19 -0.00504 0.00735 0.000001000.00000 71 D20 0.02843 0.02493 0.000001000.00000 72 D21 -0.01945 0.02888 0.000001000.00000 73 D22 0.03574 -0.02369 0.000001000.00000 74 D23 0.06921 -0.00611 0.000001000.00000 75 D24 0.02133 -0.00215 0.000001000.00000 76 D25 0.00635 -0.00160 0.000001000.00000 77 D26 0.03982 0.01598 0.000001000.00000 78 D27 -0.00806 0.01994 0.000001000.00000 79 D28 0.05509 -0.01259 0.000001000.00000 80 D29 0.04771 -0.01498 0.000001000.00000 81 D30 -0.04146 -0.01969 0.000001000.00000 82 D31 -0.07068 -0.00927 0.000001000.00000 83 D32 -0.04331 0.00174 0.000001000.00000 84 D33 -0.03358 -0.02807 0.000001000.00000 85 D34 -0.06281 -0.01764 0.000001000.00000 86 D35 -0.03544 -0.00663 0.000001000.00000 87 D36 -0.06347 -0.00261 0.000001000.00000 88 D37 -0.09269 0.00782 0.000001000.00000 89 D38 -0.06533 0.01882 0.000001000.00000 90 D39 0.02832 0.00061 0.000001000.00000 91 D40 0.20525 -0.16145 0.000001000.00000 92 D41 -0.02288 0.07254 0.000001000.00000 93 D42 0.05346 -0.05935 0.000001000.00000 94 D43 -0.17583 0.14799 0.000001000.00000 RFO step: Lambda0=6.923816558D-06 Lambda=-7.84185377D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01440836 RMS(Int)= 0.00014463 Iteration 2 RMS(Cart)= 0.00014665 RMS(Int)= 0.00003808 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08024 0.00005 0.00000 -0.00017 -0.00016 2.08007 R2 2.07616 0.00009 0.00000 0.00036 0.00036 2.07652 R3 2.61025 0.00134 0.00000 0.00107 0.00110 2.61135 R4 4.00132 -0.00015 0.00000 0.00414 0.00411 4.00543 R5 4.54153 -0.00019 0.00000 -0.00015 -0.00009 4.54144 R6 4.46995 0.00008 0.00000 0.00621 0.00620 4.47615 R7 2.08145 0.00031 0.00000 0.00077 0.00077 2.08222 R8 2.63859 0.00094 0.00000 0.00251 0.00254 2.64113 R9 5.18527 0.00008 0.00000 0.03783 0.03778 5.22305 R10 2.08155 0.00032 0.00000 0.00070 0.00070 2.08225 R11 2.60885 0.00263 0.00000 0.00344 0.00346 2.61232 R12 2.07988 0.00023 0.00000 0.00038 0.00039 2.08026 R13 2.07625 0.00026 0.00000 0.00045 0.00045 2.07671 R14 3.99590 -0.00015 0.00000 0.00812 0.00809 4.00399 R15 4.52218 -0.00012 0.00000 0.01449 0.01454 4.53672 R16 4.46730 0.00007 0.00000 0.00745 0.00743 4.47473 R17 2.07948 -0.00032 0.00000 -0.00049 -0.00049 2.07899 R18 2.07871 -0.00023 0.00000 -0.00080 -0.00082 2.07790 R19 2.61817 -0.00178 0.00000 -0.00491 -0.00494 2.61323 R20 2.07872 -0.00020 0.00000 -0.00075 -0.00077 2.07796 R21 2.07979 -0.00033 0.00000 -0.00074 -0.00074 2.07905 A1 2.00246 -0.00003 0.00000 0.00020 0.00020 2.00266 A2 2.11553 0.00013 0.00000 0.00078 0.00076 2.11629 A3 2.09671 -0.00016 0.00000 -0.00223 -0.00221 2.09450 A4 2.08906 0.00003 0.00000 -0.00084 -0.00082 2.08824 A5 2.11418 -0.00024 0.00000 0.00070 0.00066 2.11484 A6 2.06616 0.00019 0.00000 0.00032 0.00034 2.06650 A7 2.06692 0.00001 0.00000 -0.00068 -0.00067 2.06625 A8 2.11438 -0.00019 0.00000 0.00070 0.00067 2.11506 A9 2.08799 0.00016 0.00000 0.00028 0.00029 2.08828 A10 2.11524 0.00010 0.00000 0.00096 0.00094 2.11618 A11 2.09289 0.00008 0.00000 0.00159 0.00160 2.09448 A12 2.00254 -0.00012 0.00000 -0.00006 -0.00007 2.00248 A13 2.01269 0.00011 0.00000 -0.00061 -0.00063 2.01206 A14 2.09674 -0.00023 0.00000 -0.00243 -0.00242 2.09432 A15 2.09295 -0.00007 0.00000 0.00146 0.00148 2.09443 A16 2.09393 -0.00010 0.00000 0.00049 0.00050 2.09443 A17 2.09320 -0.00013 0.00000 0.00082 0.00082 2.09402 A18 2.01134 0.00011 0.00000 0.00073 0.00072 2.01206 A19 1.54932 0.00010 0.00000 0.00141 0.00142 1.55074 A20 1.77691 0.00022 0.00000 -0.00291 -0.00286 1.77405 A21 1.72869 -0.00015 0.00000 0.00470 0.00463 1.73332 A22 1.73952 -0.00041 0.00000 -0.00515 -0.00519 1.73433 A23 1.55056 0.00005 0.00000 0.00005 0.00005 1.55061 A24 1.77473 0.00024 0.00000 -0.00090 -0.00086 1.77387 A25 1.57178 -0.00013 0.00000 0.00169 0.00178 1.57356 A26 1.58846 0.00002 0.00000 -0.00188 -0.00183 1.58663 A27 1.91480 0.00055 0.00000 0.00368 0.00349 1.91829 A28 1.92028 0.00049 0.00000 -0.00061 -0.00077 1.91951 A29 1.58054 0.00006 0.00000 0.00415 0.00420 1.58474 A30 1.58303 -0.00026 0.00000 -0.00822 -0.00815 1.57488 D1 2.72745 -0.00024 0.00000 -0.00963 -0.00962 2.71783 D2 -0.59463 -0.00038 0.00000 -0.00838 -0.00840 -0.60303 D3 -0.00458 -0.00007 0.00000 -0.00611 -0.00611 -0.01069 D4 2.95652 -0.00021 0.00000 -0.00486 -0.00489 2.95163 D5 -2.95858 0.00010 0.00000 -0.00583 -0.00579 -2.96437 D6 0.00401 -0.00003 0.00000 -0.00393 -0.00391 0.00009 D7 0.00483 -0.00005 0.00000 -0.00472 -0.00471 0.00012 D8 2.96742 -0.00018 0.00000 -0.00282 -0.00283 2.96459 D9 0.60827 0.00016 0.00000 -0.00374 -0.00372 0.60455 D10 -2.95419 0.00029 0.00000 0.00314 0.00317 -2.95103 D11 -2.71446 0.00002 0.00000 -0.00191 -0.00191 -2.71637 D12 0.00626 0.00014 0.00000 0.00496 0.00497 0.01124 D13 -2.67212 0.00028 0.00000 -0.02261 -0.02267 -2.69479 D14 0.01865 0.00000 0.00000 -0.01732 -0.01733 0.00133 D15 0.02894 -0.00018 0.00000 -0.02684 -0.02685 0.00209 D16 2.71971 -0.00046 0.00000 -0.02156 -0.02151 2.69820 D17 -1.91384 -0.00018 0.00000 -0.00489 -0.00490 -1.91875 D18 1.04727 -0.00032 0.00000 -0.00364 -0.00369 1.04358 D19 -0.94946 0.00011 0.00000 0.02940 0.02940 -0.92006 D20 -2.96224 0.00001 0.00000 0.03000 0.03001 -2.93223 D21 1.18422 -0.00006 0.00000 0.02832 0.02833 1.21255 D22 1.05814 0.00012 0.00000 0.02970 0.02970 1.08783 D23 -0.95465 0.00001 0.00000 0.03030 0.03031 -0.92434 D24 -3.09137 -0.00006 0.00000 0.02862 0.02863 -3.06275 D25 -3.06877 -0.00003 0.00000 0.02802 0.02803 -3.04074 D26 1.20163 -0.00013 0.00000 0.02862 0.02864 1.23027 D27 -0.93509 -0.00021 0.00000 0.02694 0.02696 -0.90813 D28 -1.04176 0.00033 0.00000 -0.00081 -0.00075 -1.04251 D29 1.91870 0.00019 0.00000 0.00102 0.00106 1.91975 D30 0.87670 0.00012 0.00000 0.02485 0.02483 0.90154 D31 -1.25898 0.00008 0.00000 0.02265 0.02263 -1.23635 D32 3.01268 -0.00002 0.00000 0.02199 0.02199 3.03466 D33 -1.24336 0.00005 0.00000 0.02428 0.02428 -1.21909 D34 2.90414 0.00001 0.00000 0.02208 0.02207 2.92622 D35 0.89261 -0.00009 0.00000 0.02142 0.02143 0.91404 D36 3.03203 0.00014 0.00000 0.02440 0.02440 3.05643 D37 0.89635 0.00010 0.00000 0.02220 0.02220 0.91855 D38 -1.11518 0.00000 0.00000 0.02154 0.02155 -1.09363 D39 0.03473 -0.00016 0.00000 -0.03108 -0.03108 0.00364 D40 1.82955 0.00019 0.00000 -0.02600 -0.02605 1.80350 D41 -1.76286 -0.00009 0.00000 -0.02072 -0.02071 -1.78357 D42 1.81624 -0.00007 0.00000 -0.02768 -0.02770 1.78854 D43 -1.76588 -0.00053 0.00000 -0.03192 -0.03188 -1.79776 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.059814 0.001800 NO RMS Displacement 0.014421 0.001200 NO Predicted change in Energy=-3.656891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203735 0.839526 1.213213 2 1 0 0.636440 -0.074097 1.648715 3 1 0 0.005723 1.643977 1.935096 4 6 0 -0.474982 0.808295 0.009918 5 1 0 -1.220910 1.587320 -0.215499 6 6 0 -0.090489 -0.060445 -1.015173 7 1 0 -0.548123 0.067323 -2.009351 8 6 0 0.982054 -0.918895 -0.861264 9 1 0 1.211656 -1.376923 0.113064 10 1 0 1.380676 -1.461531 -1.729783 11 6 0 2.131703 1.364300 0.505983 12 1 0 2.541052 1.238387 1.519355 13 1 0 1.785228 2.378985 0.262186 14 6 0 2.512991 0.502098 -0.505714 15 1 0 2.471580 0.831840 -1.553898 16 1 0 3.224717 -0.310354 -0.296493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100727 0.000000 3 H 1.098847 1.852457 0.000000 4 C 1.381865 2.167840 2.153080 0.000000 5 H 2.151750 3.112129 2.476468 1.101863 0.000000 6 C 2.421202 2.761324 3.408577 1.397625 2.152316 7 H 3.398015 3.847679 4.283835 2.152169 2.445596 8 C 2.828653 2.670791 3.916780 2.421795 3.398702 9 H 2.671868 2.094386 3.728259 2.762347 3.848645 10 H 3.916795 3.727346 4.996601 3.409125 4.284484 11 C 2.119581 2.368677 2.576892 2.711093 3.436609 12 H 2.390788 2.316656 2.601007 3.399977 4.157383 13 H 2.403229 3.042990 2.550589 2.763921 3.145121 14 C 2.898487 2.914619 3.680738 3.047558 3.899224 15 H 3.577721 3.800684 4.348920 3.335912 3.999569 16 H 3.567601 3.246357 4.377365 3.877246 4.834390 6 7 8 9 10 6 C 0.000000 7 H 1.101882 0.000000 8 C 1.382379 2.152248 0.000000 9 H 2.168320 3.112445 1.100828 0.000000 10 H 2.153610 2.477059 1.098945 1.852515 0.000000 11 C 3.046629 3.897501 2.898971 2.918076 3.680762 12 H 3.877603 4.833855 3.570951 3.253428 4.380974 13 H 3.331784 3.993518 3.575366 3.802376 4.345247 14 C 2.711846 3.438076 2.118822 2.367927 2.576106 15 H 2.765972 3.148100 2.400730 3.040527 2.545694 16 H 3.401404 4.160630 2.391407 2.314675 2.603846 11 12 13 14 15 11 C 0.000000 12 H 1.100157 0.000000 13 H 1.099576 1.858146 0.000000 14 C 1.382860 2.154951 2.154533 0.000000 15 H 2.154563 3.100805 2.482519 1.099607 0.000000 16 H 2.154789 2.482600 3.101096 1.100185 1.858195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.386711 -1.413098 0.513190 2 1 0 0.090514 -1.045576 1.507572 3 1 0 0.277611 -2.497404 0.372325 4 6 0 1.256812 -0.696475 -0.286141 5 1 0 1.845942 -1.219808 -1.056304 6 6 0 1.253776 0.701146 -0.287058 7 1 0 1.840627 1.225782 -1.058100 8 6 0 0.380430 1.415548 0.511608 9 1 0 0.087013 1.048807 1.507213 10 1 0 0.266360 2.499183 0.368768 11 6 0 -1.454085 -0.694676 -0.253597 12 1 0 -1.998314 -1.247729 0.526334 13 1 0 -1.296083 -1.242166 -1.194000 14 6 0 -1.457797 0.688176 -0.250792 15 1 0 -1.304703 1.240333 -1.189312 16 1 0 -2.004052 1.234857 0.532248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760806 3.8579956 2.4539620 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9981507051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.798803 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.429619 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071497 Diff=-0.358D+00 RMSDP= 0.245D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.025968 Diff=-0.455D-01 RMSDP= 0.273D-03. It= 5 PL= 0.557D-03 DiagD=F ESCF= 3.037804 Diff= 0.118D-01 RMSDP= 0.157D-03. It= 6 PL= 0.232D-03 DiagD=F ESCF= 3.037662 Diff=-0.142D-03 RMSDP= 0.189D-03. It= 7 PL= 0.686D-04 DiagD=F ESCF= 3.037523 Diff=-0.140D-03 RMSDP= 0.546D-04. It= 8 PL= 0.394D-04 DiagD=F ESCF= 3.037558 Diff= 0.351D-04 RMSDP= 0.413D-04. 3-point extrapolation. It= 9 PL= 0.241D-04 DiagD=F ESCF= 3.037549 Diff=-0.842D-05 RMSDP= 0.830D-04. It= 10 PL= 0.806D-04 DiagD=F ESCF= 3.037542 Diff=-0.710D-05 RMSDP= 0.513D-04. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037555 Diff= 0.132D-04 RMSDP= 0.387D-04. It= 12 PL= 0.188D-04 DiagD=F ESCF= 3.037548 Diff=-0.740D-05 RMSDP= 0.863D-04. 3-point extrapolation. It= 13 PL= 0.321D-05 DiagD=F ESCF= 3.037525 Diff=-0.229D-04 RMSDP= 0.829D-05. It= 14 PL= 0.222D-05 DiagD=F ESCF= 3.037540 Diff= 0.149D-04 RMSDP= 0.611D-05. It= 15 PL= 0.150D-05 DiagD=F ESCF= 3.037538 Diff=-0.164D-05 RMSDP= 0.135D-04. It= 16 PL= 0.786D-06 DiagD=F ESCF= 3.037538 Diff=-0.563D-06 RMSDP= 0.135D-05. 4-point extrapolation. It= 17 PL= 0.499D-06 DiagD=F ESCF= 3.037538 Diff= 0.327D-06 RMSDP= 0.103D-05. It= 18 PL= 0.451D-06 DiagD=F ESCF= 3.037538 Diff= 0.183D-07 RMSDP= 0.703D-06. It= 19 PL= 0.227D-06 DiagD=F ESCF= 3.037538 Diff=-0.273D-07 RMSDP= 0.532D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.037538 Diff=-0.140D-08 RMSDP= 0.403D-06. 3-point extrapolation. It= 21 PL= 0.122D-06 DiagD=F ESCF= 3.037538 Diff=-0.803D-09 RMSDP= 0.105D-05. It= 22 PL= 0.496D-06 DiagD=F ESCF= 3.037538 Diff=-0.342D-09 RMSDP= 0.465D-06. It= 23 PL= 0.141D-06 DiagD=F ESCF= 3.037538 Diff= 0.696D-09 RMSDP= 0.351D-06. It= 24 PL= 0.109D-06 DiagD=F ESCF= 3.037538 Diff=-0.618D-09 RMSDP= 0.953D-06. It= 25 PL= 0.276D-07 DiagD=F ESCF= 3.037538 Diff=-0.264D-08 RMSDP= 0.359D-07. Energy= 0.111629649102 NIter= 26. Dipole moment= -0.214824 -0.000570 0.049614 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043643 0.000043933 -0.000036841 2 1 -0.000027428 -0.000018989 0.000014548 3 1 -0.000001923 0.000013592 0.000000295 4 6 0.000103913 -0.000173153 -0.000140209 5 1 0.000013653 -0.000040686 0.000000302 6 6 0.000351678 -0.000212621 0.000153963 7 1 0.000041730 -0.000030698 0.000049781 8 6 -0.000401885 0.000334454 0.000000200 9 1 -0.000068329 0.000015182 -0.000047271 10 1 -0.000053522 0.000046531 0.000034803 11 6 -0.000046450 0.000019511 0.000069553 12 1 -0.000006634 -0.000007615 0.000034654 13 1 -0.000016887 0.000027856 0.000014286 14 6 0.000040877 -0.000007510 -0.000107643 15 1 0.000020099 0.000013379 -0.000028410 16 1 0.000007464 -0.000023167 -0.000012010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401885 RMS 0.000109817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000596346 RMS 0.000072611 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.08406 0.00102 0.00837 0.01039 0.01948 Eigenvalues --- 0.02234 0.02310 0.02417 0.03710 0.03995 Eigenvalues --- 0.04746 0.05058 0.05236 0.05820 0.06548 Eigenvalues --- 0.07060 0.07601 0.07957 0.08341 0.08519 Eigenvalues --- 0.08781 0.09116 0.09659 0.13031 0.15724 Eigenvalues --- 0.15828 0.17325 0.19844 0.30694 0.31103 Eigenvalues --- 0.32513 0.32648 0.32704 0.32799 0.33496 Eigenvalues --- 0.33680 0.34107 0.34208 0.39780 0.43447 Eigenvalues --- 0.54412 0.643511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01528 -0.00069 -0.07926 0.42624 0.10030 R6 R7 R8 R9 R10 1 0.05702 0.01021 0.13501 0.03889 0.00871 R11 R12 R13 R14 R15 1 -0.07807 -0.01318 -0.00142 0.48966 0.12514 R16 R17 R18 R19 R20 1 0.09907 -0.00407 -0.01040 -0.08237 -0.00904 R21 A1 A2 A3 A4 1 -0.00341 0.00904 0.04519 0.02466 -0.00330 A5 A6 A7 A8 A9 1 0.03450 -0.02839 -0.02981 0.03835 -0.00560 A10 A11 A12 A13 A14 1 0.04409 0.03518 0.01204 -0.01574 0.04443 A15 A16 A17 A18 A19 1 0.05265 0.05265 0.05427 -0.00569 -0.16851 A20 A21 A22 A23 A24 1 -0.01803 -0.01672 -0.03097 -0.17656 -0.02713 A25 A26 A27 A28 A29 1 -0.05021 -0.14943 -0.00072 -0.00292 -0.16681 A30 D1 D2 D3 D4 1 -0.07631 0.19515 0.21053 -0.02982 -0.01444 D5 D6 D7 D8 D9 1 -0.01656 0.00164 0.00104 0.01924 -0.21349 D10 D11 D12 D13 D14 1 0.04671 -0.19740 0.06280 -0.22523 0.03129 D15 D16 D17 D18 D19 1 -0.02144 0.23508 -0.00601 0.00938 0.01138 D20 D21 D22 D23 D24 1 0.02964 0.03800 -0.01746 0.00080 0.00916 D25 D26 D27 D28 D29 1 -0.00292 0.01534 0.02370 0.00629 0.02238 D30 D31 D32 D33 D34 1 -0.03178 -0.01519 -0.00633 -0.04222 -0.02563 D35 D36 D37 D38 D39 1 -0.01676 -0.01408 0.00251 0.01138 0.00198 D40 D41 D42 D43 1 -0.18369 0.07283 -0.03956 0.16423 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00975 -0.01528 -0.00002 -0.08406 2 R2 0.00784 -0.00069 -0.00005 0.00102 3 R3 0.05443 -0.07926 0.00002 0.00837 4 R4 -0.22302 0.42624 -0.00006 0.01039 5 R5 0.14479 0.10030 0.00001 0.01948 6 R6 0.17326 0.05702 0.00001 0.02234 7 R7 -0.00269 0.01021 0.00002 0.02310 8 R8 -0.04102 0.13501 0.00002 0.02417 9 R9 0.31805 0.03889 0.00001 0.03710 10 R10 -0.00269 0.00871 -0.00001 0.03995 11 R11 0.05412 -0.07807 0.00002 0.04746 12 R12 0.01063 -0.01318 0.00002 0.05058 13 R13 0.00786 -0.00142 0.00003 0.05236 14 R14 -0.20894 0.48966 0.00000 0.05820 15 R15 0.08020 0.12514 0.00000 0.06548 16 R16 0.15173 0.09907 0.00000 0.07060 17 R17 0.02101 -0.00407 0.00000 0.07601 18 R18 0.02394 -0.01040 0.00003 0.07957 19 R19 0.05395 -0.08237 0.00001 0.08341 20 R20 0.02263 -0.00904 0.00002 0.08519 21 R21 0.02102 -0.00341 -0.00002 0.08781 22 A1 0.00103 0.00904 -0.00003 0.09116 23 A2 -0.04957 0.04519 0.00003 0.09659 24 A3 -0.03062 0.02466 0.00002 0.13031 25 A4 -0.01265 -0.00330 -0.00004 0.15724 26 A5 -0.01351 0.03450 -0.00002 0.15828 27 A6 0.02459 -0.02839 0.00000 0.17325 28 A7 0.02522 -0.02981 -0.00009 0.19844 29 A8 -0.01537 0.03835 0.00005 0.30694 30 A9 -0.01130 -0.00560 -0.00004 0.31103 31 A10 -0.04355 0.04409 0.00004 0.32513 32 A11 -0.02898 0.03518 -0.00005 0.32648 33 A12 -0.00705 0.01204 0.00001 0.32704 34 A13 -0.03612 -0.01574 0.00005 0.32799 35 A14 -0.02546 0.04443 -0.00003 0.33496 36 A15 -0.02488 0.05265 -0.00004 0.33680 37 A16 -0.03557 0.05265 -0.00001 0.34107 38 A17 -0.02144 0.05427 0.00002 0.34208 39 A18 -0.02959 -0.00569 0.00044 0.39780 40 A19 0.19688 -0.16851 -0.00044 0.43447 41 A20 -0.05041 -0.01803 -0.00006 0.54412 42 A21 0.05626 -0.01672 -0.00026 0.64351 43 A22 0.04822 -0.03097 0.000001000.00000 44 A23 0.17838 -0.17656 0.000001000.00000 45 A24 -0.02317 -0.02713 0.000001000.00000 46 A25 0.04011 -0.05021 0.000001000.00000 47 A26 0.18108 -0.14943 0.000001000.00000 48 A27 -0.01765 -0.00072 0.000001000.00000 49 A28 0.02929 -0.00292 0.000001000.00000 50 A29 0.13922 -0.16681 0.000001000.00000 51 A30 0.03315 -0.07631 0.000001000.00000 52 D1 -0.27814 0.19515 0.000001000.00000 53 D2 -0.28596 0.21053 0.000001000.00000 54 D3 -0.05471 -0.02982 0.000001000.00000 55 D4 -0.06253 -0.01444 0.000001000.00000 56 D5 0.01179 -0.01656 0.000001000.00000 57 D6 0.00138 0.00164 0.000001000.00000 58 D7 0.00040 0.00104 0.000001000.00000 59 D8 -0.01001 0.01924 0.000001000.00000 60 D9 0.28796 -0.21349 0.000001000.00000 61 D10 0.06198 0.04671 0.000001000.00000 62 D11 0.28105 -0.19740 0.000001000.00000 63 D12 0.05507 0.06280 0.000001000.00000 64 D13 0.22880 -0.22523 0.000001000.00000 65 D14 0.00077 0.03129 0.000001000.00000 66 D15 -0.00097 -0.02144 0.000001000.00000 67 D16 -0.22900 0.23508 0.000001000.00000 68 D17 -0.01963 -0.00601 0.000001000.00000 69 D18 -0.02744 0.00938 0.000001000.00000 70 D19 -0.00208 0.01138 0.000001000.00000 71 D20 0.03138 0.02964 0.000001000.00000 72 D21 -0.01664 0.03800 0.000001000.00000 73 D22 0.03818 -0.01746 0.000001000.00000 74 D23 0.07164 0.00080 0.000001000.00000 75 D24 0.02362 0.00916 0.000001000.00000 76 D25 0.00852 -0.00292 0.000001000.00000 77 D26 0.04198 0.01534 0.000001000.00000 78 D27 -0.00604 0.02370 0.000001000.00000 79 D28 0.05519 0.00629 0.000001000.00000 80 D29 0.04828 0.02238 0.000001000.00000 81 D30 -0.03977 -0.03178 0.000001000.00000 82 D31 -0.06942 -0.01519 0.000001000.00000 83 D32 -0.04195 -0.00633 0.000001000.00000 84 D33 -0.03155 -0.04222 0.000001000.00000 85 D34 -0.06121 -0.02563 0.000001000.00000 86 D35 -0.03373 -0.01676 0.000001000.00000 87 D36 -0.06148 -0.01408 0.000001000.00000 88 D37 -0.09113 0.00251 0.000001000.00000 89 D38 -0.06366 0.01138 0.000001000.00000 90 D39 0.02543 0.00198 0.000001000.00000 91 D40 0.20284 -0.18369 0.000001000.00000 92 D41 -0.02519 0.07283 0.000001000.00000 93 D42 0.05140 -0.03956 0.000001000.00000 94 D43 -0.17837 0.16423 0.000001000.00000 RFO step: Lambda0=5.576290041D-09 Lambda=-3.90669407D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00497495 RMS(Int)= 0.00001667 Iteration 2 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08007 0.00001 0.00000 0.00007 0.00007 2.08014 R2 2.07652 0.00001 0.00000 0.00021 0.00021 2.07673 R3 2.61135 -0.00004 0.00000 0.00020 0.00020 2.61155 R4 4.00543 -0.00007 0.00000 -0.00126 -0.00126 4.00417 R5 4.54144 0.00001 0.00000 -0.00565 -0.00565 4.53580 R6 4.47615 0.00001 0.00000 0.00162 0.00162 4.47777 R7 2.08222 -0.00004 0.00000 -0.00012 -0.00012 2.08210 R8 2.64113 -0.00022 0.00000 -0.00081 -0.00081 2.64032 R9 5.22305 0.00000 0.00000 0.00795 0.00795 5.23101 R10 2.08225 -0.00007 0.00000 -0.00031 -0.00031 2.08194 R11 2.61232 -0.00060 0.00000 -0.00271 -0.00271 2.60961 R12 2.08026 -0.00007 0.00000 -0.00040 -0.00040 2.07986 R13 2.07671 -0.00007 0.00000 -0.00043 -0.00043 2.07628 R14 4.00399 0.00001 0.00000 0.00225 0.00224 4.00623 R15 4.53672 0.00003 0.00000 0.00421 0.00421 4.54094 R16 4.47473 0.00001 0.00000 0.00320 0.00320 4.47793 R17 2.07899 0.00003 0.00000 0.00025 0.00025 2.07925 R18 2.07790 0.00002 0.00000 0.00014 0.00014 2.07804 R19 2.61323 0.00008 0.00000 0.00067 0.00066 2.61389 R20 2.07796 0.00002 0.00000 0.00009 0.00009 2.07804 R21 2.07905 0.00002 0.00000 0.00010 0.00010 2.07915 A1 2.00266 0.00000 0.00000 -0.00005 -0.00005 2.00261 A2 2.11629 -0.00004 0.00000 -0.00007 -0.00008 2.11622 A3 2.09450 0.00004 0.00000 -0.00060 -0.00060 2.09390 A4 2.08824 0.00000 0.00000 -0.00020 -0.00020 2.08805 A5 2.11484 0.00002 0.00000 0.00079 0.00079 2.11563 A6 2.06650 -0.00002 0.00000 -0.00051 -0.00050 2.06600 A7 2.06625 0.00001 0.00000 0.00045 0.00046 2.06670 A8 2.11506 0.00004 0.00000 -0.00003 -0.00003 2.11503 A9 2.08828 -0.00005 0.00000 -0.00025 -0.00025 2.08803 A10 2.11618 -0.00001 0.00000 -0.00012 -0.00012 2.11606 A11 2.09448 -0.00004 0.00000 -0.00029 -0.00029 2.09419 A12 2.00248 0.00002 0.00000 0.00065 0.00065 2.00312 A13 2.01206 -0.00001 0.00000 -0.00020 -0.00020 2.01186 A14 2.09432 0.00004 0.00000 -0.00053 -0.00053 2.09380 A15 2.09443 -0.00002 0.00000 0.00073 0.00073 2.09516 A16 2.09443 0.00002 0.00000 0.00061 0.00061 2.09504 A17 2.09402 0.00000 0.00000 0.00041 0.00041 2.09442 A18 2.01206 -0.00001 0.00000 -0.00014 -0.00014 2.01192 A19 1.55074 0.00004 0.00000 0.00145 0.00145 1.55219 A20 1.77405 -0.00002 0.00000 -0.00149 -0.00148 1.77257 A21 1.73332 -0.00001 0.00000 0.00185 0.00185 1.73516 A22 1.73433 0.00007 0.00000 -0.00111 -0.00112 1.73321 A23 1.55061 0.00002 0.00000 0.00075 0.00075 1.55136 A24 1.77387 -0.00003 0.00000 -0.00008 -0.00008 1.77380 A25 1.57356 -0.00001 0.00000 0.00178 0.00179 1.57535 A26 1.58663 0.00003 0.00000 -0.00251 -0.00251 1.58413 A27 1.91829 -0.00005 0.00000 0.00065 0.00063 1.91891 A28 1.91951 -0.00008 0.00000 -0.00099 -0.00101 1.91850 A29 1.58474 0.00001 0.00000 0.00118 0.00119 1.58593 A30 1.57488 0.00004 0.00000 -0.00227 -0.00226 1.57261 D1 2.71783 -0.00001 0.00000 -0.00435 -0.00435 2.71349 D2 -0.60303 0.00001 0.00000 -0.00381 -0.00381 -0.60684 D3 -0.01069 0.00000 0.00000 -0.00228 -0.00228 -0.01297 D4 2.95163 0.00002 0.00000 -0.00174 -0.00174 2.94989 D5 -2.96437 -0.00001 0.00000 -0.00227 -0.00227 -2.96665 D6 0.00009 0.00001 0.00000 -0.00118 -0.00118 -0.00109 D7 0.00012 0.00001 0.00000 -0.00171 -0.00171 -0.00159 D8 2.96459 0.00003 0.00000 -0.00062 -0.00062 2.96397 D9 0.60455 0.00002 0.00000 -0.00027 -0.00027 0.60428 D10 -2.95103 -0.00004 0.00000 0.00052 0.00052 -2.95050 D11 -2.71637 0.00004 0.00000 0.00091 0.00091 -2.71546 D12 0.01124 -0.00001 0.00000 0.00170 0.00170 0.01294 D13 -2.69479 -0.00002 0.00000 -0.00699 -0.00700 -2.70179 D14 0.00133 0.00000 0.00000 -0.00480 -0.00480 -0.00348 D15 0.00209 0.00001 0.00000 -0.00704 -0.00704 -0.00496 D16 2.69820 0.00003 0.00000 -0.00486 -0.00485 2.69335 D17 -1.91875 0.00002 0.00000 -0.00148 -0.00149 -1.92023 D18 1.04358 0.00004 0.00000 -0.00094 -0.00095 1.04263 D19 -0.92006 0.00000 0.00000 0.01000 0.01000 -0.91006 D20 -2.93223 0.00001 0.00000 0.01020 0.01020 -2.92204 D21 1.21255 0.00003 0.00000 0.01034 0.01035 1.22289 D22 1.08783 0.00001 0.00000 0.01015 0.01015 1.09798 D23 -0.92434 0.00002 0.00000 0.01035 0.01035 -0.91399 D24 -3.06275 0.00003 0.00000 0.01050 0.01050 -3.05225 D25 -3.04074 0.00004 0.00000 0.00967 0.00967 -3.03107 D26 1.23027 0.00005 0.00000 0.00986 0.00987 1.24014 D27 -0.90813 0.00006 0.00000 0.01001 0.01001 -0.89812 D28 -1.04251 -0.00004 0.00000 -0.00044 -0.00043 -1.04295 D29 1.91975 -0.00002 0.00000 0.00074 0.00074 1.92050 D30 0.90154 0.00002 0.00000 0.00888 0.00888 0.91041 D31 -1.23635 0.00001 0.00000 0.00794 0.00794 -1.22841 D32 3.03466 0.00002 0.00000 0.00811 0.00811 3.04278 D33 -1.21909 0.00002 0.00000 0.00896 0.00896 -1.21013 D34 2.92622 0.00001 0.00000 0.00802 0.00802 2.93423 D35 0.91404 0.00002 0.00000 0.00819 0.00819 0.92223 D36 3.05643 -0.00001 0.00000 0.00814 0.00814 3.06457 D37 0.91855 -0.00002 0.00000 0.00720 0.00720 0.92575 D38 -1.09363 0.00000 0.00000 0.00737 0.00737 -1.08625 D39 0.00364 0.00004 0.00000 -0.01053 -0.01053 -0.00689 D40 1.80350 0.00001 0.00000 -0.00940 -0.00941 1.79409 D41 -1.78357 0.00003 0.00000 -0.00722 -0.00722 -1.79079 D42 1.78854 0.00001 0.00000 -0.00812 -0.00812 1.78042 D43 -1.79776 0.00004 0.00000 -0.00817 -0.00817 -1.80593 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.020053 0.001800 NO RMS Displacement 0.004976 0.001200 NO Predicted change in Energy=-1.955483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203348 0.841725 1.211850 2 1 0 0.632230 -0.071656 1.651711 3 1 0 0.005476 1.649210 1.930549 4 6 0 -0.474079 0.807802 0.007776 5 1 0 -1.219829 1.586249 -0.219919 6 6 0 -0.089605 -0.062835 -1.015127 7 1 0 -0.547879 0.061508 -2.009260 8 6 0 0.982120 -0.919709 -0.859605 9 1 0 1.212006 -1.375124 0.115640 10 1 0 1.380802 -1.463541 -1.727062 11 6 0 2.133448 1.362139 0.509227 12 1 0 2.543498 1.228408 1.521459 13 1 0 1.789190 2.379399 0.272798 14 6 0 2.512088 0.505165 -0.508368 15 1 0 2.464769 0.838761 -1.555129 16 1 0 3.225467 -0.307694 -0.306182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100765 0.000000 3 H 1.098960 1.852552 0.000000 4 C 1.381974 2.167922 2.152904 0.000000 5 H 2.151676 3.111554 2.475853 1.101802 0.000000 6 C 2.421462 2.762816 3.408394 1.397198 2.151567 7 H 3.398328 3.848779 4.283585 2.151938 2.445014 8 C 2.828438 2.673635 3.916393 2.420157 3.396704 9 H 2.670859 2.096350 3.727761 2.760377 3.846576 10 H 3.916357 3.730122 4.995884 3.407235 4.282053 11 C 2.118914 2.369535 2.575040 2.712552 3.438945 12 H 2.392004 2.315185 2.604993 3.402046 4.162100 13 H 2.400241 3.040992 2.542234 2.768130 3.150564 14 C 2.898742 2.921050 3.679710 3.045520 3.896043 15 H 3.573542 3.804061 4.342223 3.328732 3.989710 16 H 3.571945 3.257905 4.381870 3.876796 4.832714 6 7 8 9 10 6 C 0.000000 7 H 1.101715 0.000000 8 C 1.380947 2.150672 0.000000 9 H 2.166778 3.110676 1.100615 0.000000 10 H 2.151958 2.474918 1.098719 1.852528 0.000000 11 C 3.048963 3.901786 2.899325 2.914889 3.681295 12 H 3.877475 4.835726 3.566760 3.244624 4.376225 13 H 3.339631 4.005284 3.580197 3.801879 4.351369 14 C 2.710763 3.436991 2.120008 2.369617 2.576980 15 H 2.762119 3.144265 2.402960 3.043382 2.550517 16 H 3.398862 4.156312 2.390281 2.317621 2.599552 11 12 13 14 15 11 C 0.000000 12 H 1.100290 0.000000 13 H 1.099650 1.858202 0.000000 14 C 1.383212 2.155056 2.155356 0.000000 15 H 2.155288 3.102164 2.484208 1.099652 0.000000 16 H 2.155399 2.482935 3.101384 1.100240 1.858195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.370494 1.418215 0.510625 2 1 0 -0.081722 1.051596 1.507562 3 1 0 -0.248357 2.500680 0.365485 4 6 0 -1.248276 0.709342 -0.287403 5 1 0 -1.831365 1.237551 -1.058746 6 6 0 -1.261757 -0.687789 -0.285537 7 1 0 -1.855913 -1.207336 -1.054190 8 6 0 -0.397246 -1.410095 0.513155 9 1 0 -0.098772 -1.044684 1.507510 10 1 0 -0.295937 -2.494974 0.371883 11 6 0 1.463830 0.678240 -0.249301 12 1 0 2.013058 1.218914 0.535976 13 1 0 1.316596 1.233960 -1.186705 14 6 0 1.448775 -0.704880 -0.254511 15 1 0 1.284892 -1.250031 -1.195355 16 1 0 1.988532 -1.263873 0.524409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771643 3.8579486 2.4537227 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0046321927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.629200 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.438D-01 DiagD=T ESCF= 19.903735 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.995433 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.607D-02 DiagD=F ESCF= -0.970617 Diff=-0.697D+01 RMSDP= 0.720D-02. It= 5 PL= 0.494D-02 DiagD=F ESCF= 3.114682 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050175 Diff=-0.645D-01 RMSDP= 0.175D-02. It= 7 PL= 0.493D-03 DiagD=F ESCF= 3.036667 Diff=-0.135D-01 RMSDP= 0.551D-03. It= 8 PL= 0.166D-03 DiagD=F ESCF= 3.039021 Diff= 0.235D-02 RMSDP= 0.372D-03. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.038374 Diff=-0.646D-03 RMSDP= 0.666D-03. It= 10 PL= 0.673D-04 DiagD=F ESCF= 3.036967 Diff=-0.141D-02 RMSDP= 0.130D-03. It= 11 PL= 0.295D-04 DiagD=F ESCF= 3.037645 Diff= 0.678D-03 RMSDP= 0.715D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037621 Diff=-0.246D-04 RMSDP= 0.117D-03. It= 13 PL= 0.153D-04 DiagD=F ESCF= 3.037575 Diff=-0.455D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.589D-05 DiagD=F ESCF= 3.037594 Diff= 0.189D-04 RMSDP= 0.160D-04. It= 15 PL= 0.622D-05 DiagD=F ESCF= 3.037595 Diff= 0.708D-06 RMSDP= 0.610D-04. It= 16 PL= 0.294D-05 DiagD=F ESCF= 3.037582 Diff=-0.128D-04 RMSDP= 0.338D-05. It= 17 PL= 0.561D-05 DiagD=F ESCF= 3.037592 Diff= 0.967D-05 RMSDP= 0.550D-05. It= 18 PL= 0.195D-05 DiagD=F ESCF= 3.037592 Diff=-0.133D-06 RMSDP= 0.671D-05. It= 19 PL= 0.914D-06 DiagD=F ESCF= 3.037592 Diff=-0.156D-06 RMSDP= 0.224D-05. It= 20 PL= 0.548D-06 DiagD=F ESCF= 3.037592 Diff= 0.346D-07 RMSDP= 0.144D-05. 3-point extrapolation. It= 21 PL= 0.384D-06 DiagD=F ESCF= 3.037592 Diff=-0.977D-08 RMSDP= 0.313D-05. It= 22 PL= 0.150D-05 DiagD=F ESCF= 3.037592 Diff=-0.777D-08 RMSDP= 0.156D-05. It= 23 PL= 0.549D-06 DiagD=F ESCF= 3.037592 Diff= 0.149D-07 RMSDP= 0.136D-05. It= 24 PL= 0.364D-06 DiagD=F ESCF= 3.037592 Diff=-0.856D-08 RMSDP= 0.308D-05. It= 25 PL= 0.261D-06 DiagD=F ESCF= 3.037592 Diff=-0.280D-07 RMSDP= 0.357D-06. It= 26 PL= 0.136D-06 DiagD=F ESCF= 3.037592 Diff= 0.177D-07 RMSDP= 0.146D-06. It= 27 PL= 0.450D-07 DiagD=F ESCF= 3.037592 Diff=-0.105D-09 RMSDP= 0.155D-06. It= 28 PL= 0.293D-07 DiagD=F ESCF= 3.037592 Diff=-0.105D-09 RMSDP= 0.592D-07. Energy= 0.111631619561 NIter= 29. Dipole moment= 0.214062 -0.002254 0.049978 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122442 0.000021408 -0.000026044 2 1 0.000062213 0.000026823 -0.000068596 3 1 -0.000016905 -0.000056296 0.000005971 4 6 -0.000155522 0.000269377 0.000359164 5 1 -0.000004311 0.000062649 0.000007150 6 6 -0.000653179 0.000357518 -0.000205512 7 1 -0.000048761 0.000101483 -0.000107530 8 6 0.000695744 -0.000622260 0.000061855 9 1 0.000108661 -0.000038781 0.000085674 10 1 0.000088512 -0.000113194 -0.000067528 11 6 0.000103471 -0.000264320 -0.000305601 12 1 -0.000014381 0.000016998 -0.000060690 13 1 0.000025810 -0.000041864 -0.000053367 14 6 -0.000068666 0.000204684 0.000285587 15 1 0.000036748 0.000044984 0.000071225 16 1 -0.000036993 0.000030791 0.000018243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695744 RMS 0.000210318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001062382 RMS 0.000135681 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.09093 0.00005 0.00807 0.01371 0.01644 Eigenvalues --- 0.02203 0.02257 0.02375 0.03696 0.03968 Eigenvalues --- 0.04741 0.05042 0.05221 0.05827 0.06484 Eigenvalues --- 0.07050 0.07560 0.07964 0.08333 0.08519 Eigenvalues --- 0.08727 0.09106 0.09640 0.12989 0.15735 Eigenvalues --- 0.15830 0.17333 0.19858 0.30694 0.31099 Eigenvalues --- 0.32519 0.32653 0.32708 0.32806 0.33499 Eigenvalues --- 0.33686 0.34106 0.34208 0.40151 0.43724 Eigenvalues --- 0.54723 0.649301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01579 -0.00002 -0.08052 0.41870 0.10094 R6 R7 R8 R9 R10 1 0.08573 0.00967 0.13756 0.02346 0.00826 R11 R12 R13 R14 R15 1 -0.08312 -0.01550 -0.00215 0.49728 0.13825 R16 R17 R18 R19 R20 1 0.12129 -0.00292 -0.00957 -0.07751 -0.00966 R21 A1 A2 A3 A4 1 -0.00388 0.00847 0.04121 0.02719 -0.00366 A5 A6 A7 A8 A9 1 0.03291 -0.02794 -0.02971 0.03758 -0.00642 A10 A11 A12 A13 A14 1 0.04361 0.03545 0.01181 -0.01409 0.04222 A15 A16 A17 A18 A19 1 0.05296 0.05342 0.05343 -0.00652 -0.14947 A20 A21 A22 A23 A24 1 -0.02443 -0.02290 -0.04158 -0.16780 -0.02369 A25 A26 A27 A28 A29 1 -0.05023 -0.14542 -0.00360 -0.00295 -0.16331 A30 D1 D2 D3 D4 1 -0.07895 0.19857 0.20430 -0.01932 -0.01359 D5 D6 D7 D8 D9 1 -0.00751 0.00109 0.00047 0.00907 -0.21639 D10 D11 D12 D13 D14 1 0.04291 -0.20992 0.04938 -0.22665 0.02898 D15 D16 D17 D18 D19 1 -0.02309 0.23254 0.01541 0.02114 0.00891 D20 D21 D22 D23 D24 1 0.02550 0.03236 -0.01671 -0.00012 0.00675 D25 D26 D27 D28 D29 1 -0.00378 0.01281 0.01967 -0.00035 0.00613 D30 D31 D32 D33 D34 1 -0.02170 -0.00753 0.00187 -0.03255 -0.01838 D35 D36 D37 D38 D39 1 -0.00898 -0.00626 0.00791 0.01731 -0.00120 D40 D41 D42 D43 1 -0.18213 0.07350 -0.04571 0.15785 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00983 -0.01579 0.00005 -0.09093 2 R2 0.00787 -0.00002 0.00000 0.00005 3 R3 0.05454 -0.08052 0.00001 0.00807 4 R4 -0.22325 0.41870 0.00008 0.01371 5 R5 0.14416 0.10094 -0.00008 0.01644 6 R6 0.17289 0.08573 -0.00002 0.02203 7 R7 -0.00270 0.00967 0.00000 0.02257 8 R8 -0.04113 0.13756 0.00001 0.02375 9 R9 0.31827 0.02346 0.00001 0.03696 10 R10 -0.00271 0.00826 0.00001 0.03968 11 R11 0.05385 -0.08312 0.00004 0.04741 12 R12 0.01061 -0.01550 0.00002 0.05042 13 R13 0.00783 -0.00215 -0.00001 0.05221 14 R14 -0.20883 0.49728 0.00000 0.05827 15 R15 0.08021 0.13825 0.00001 0.06484 16 R16 0.15163 0.12129 -0.00001 0.07050 17 R17 0.02102 -0.00292 -0.00004 0.07560 18 R18 0.02389 -0.00957 -0.00007 0.07964 19 R19 0.05409 -0.07751 -0.00001 0.08333 20 R20 0.02265 -0.00966 -0.00001 0.08519 21 R21 0.02102 -0.00388 0.00006 0.08727 22 A1 0.00106 0.00847 0.00003 0.09106 23 A2 -0.05000 0.04121 -0.00001 0.09640 24 A3 -0.03076 0.02719 0.00007 0.12989 25 A4 -0.01269 -0.00366 0.00010 0.15735 26 A5 -0.01337 0.03291 0.00003 0.15830 27 A6 0.02450 -0.02794 -0.00008 0.17333 28 A7 0.02529 -0.02971 0.00017 0.19858 29 A8 -0.01538 0.03758 -0.00009 0.30694 30 A9 -0.01132 -0.00642 0.00006 0.31099 31 A10 -0.04348 0.04361 -0.00008 0.32519 32 A11 -0.02899 0.03545 0.00011 0.32653 33 A12 -0.00701 0.01181 -0.00004 0.32708 34 A13 -0.03615 -0.01409 -0.00005 0.32806 35 A14 -0.02559 0.04222 0.00008 0.33499 36 A15 -0.02472 0.05296 0.00007 0.33686 37 A16 -0.03547 0.05342 0.00001 0.34106 38 A17 -0.02125 0.05343 0.00000 0.34208 39 A18 -0.02935 -0.00652 -0.00089 0.40151 40 A19 0.19690 -0.14947 0.00086 0.43724 41 A20 -0.05037 -0.02443 0.00001 0.54723 42 A21 0.05656 -0.02290 0.00026 0.64930 43 A22 0.04825 -0.04158 0.000001000.00000 44 A23 0.17837 -0.16780 0.000001000.00000 45 A24 -0.02319 -0.02369 0.000001000.00000 46 A25 0.04040 -0.05023 0.000001000.00000 47 A26 0.18066 -0.14542 0.000001000.00000 48 A27 -0.01751 -0.00360 0.000001000.00000 49 A28 0.02931 -0.00295 0.000001000.00000 50 A29 0.13923 -0.16331 0.000001000.00000 51 A30 0.03289 -0.07895 0.000001000.00000 52 D1 -0.27861 0.19857 0.000001000.00000 53 D2 -0.28632 0.20430 0.000001000.00000 54 D3 -0.05495 -0.01932 0.000001000.00000 55 D4 -0.06266 -0.01359 0.000001000.00000 56 D5 0.01148 -0.00751 0.000001000.00000 57 D6 0.00123 0.00109 0.000001000.00000 58 D7 0.00021 0.00047 0.000001000.00000 59 D8 -0.01003 0.00907 0.000001000.00000 60 D9 0.28796 -0.21639 0.000001000.00000 61 D10 0.06196 0.04291 0.000001000.00000 62 D11 0.28121 -0.20992 0.000001000.00000 63 D12 0.05521 0.04938 0.000001000.00000 64 D13 0.22833 -0.22665 0.000001000.00000 65 D14 0.00036 0.02898 0.000001000.00000 66 D15 -0.00147 -0.02309 0.000001000.00000 67 D16 -0.22945 0.23254 0.000001000.00000 68 D17 -0.02000 0.01541 0.000001000.00000 69 D18 -0.02771 0.02114 0.000001000.00000 70 D19 -0.00108 0.00891 0.000001000.00000 71 D20 0.03235 0.02550 0.000001000.00000 72 D21 -0.01561 0.03236 0.000001000.00000 73 D22 0.03896 -0.01671 0.000001000.00000 74 D23 0.07239 -0.00012 0.000001000.00000 75 D24 0.02444 0.00675 0.000001000.00000 76 D25 0.00917 -0.00378 0.000001000.00000 77 D26 0.04260 0.01281 0.000001000.00000 78 D27 -0.00535 0.01967 0.000001000.00000 79 D28 0.05518 -0.00035 0.000001000.00000 80 D29 0.04843 0.00613 0.000001000.00000 81 D30 -0.03916 -0.02170 0.000001000.00000 82 D31 -0.06892 -0.00753 0.000001000.00000 83 D32 -0.04142 0.00187 0.000001000.00000 84 D33 -0.03087 -0.03255 0.000001000.00000 85 D34 -0.06063 -0.01838 0.000001000.00000 86 D35 -0.03313 -0.00898 0.000001000.00000 87 D36 -0.06087 -0.00626 0.000001000.00000 88 D37 -0.09063 0.00791 0.000001000.00000 89 D38 -0.06313 0.01731 0.000001000.00000 90 D39 0.02446 -0.00120 0.000001000.00000 91 D40 0.20203 -0.18213 0.000001000.00000 92 D41 -0.02595 0.07350 0.000001000.00000 93 D42 0.05077 -0.04571 0.000001000.00000 94 D43 -0.17904 0.15785 0.000001000.00000 RFO step: Lambda0=3.245616889D-08 Lambda=-5.35717001D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262480 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08014 -0.00001 0.00000 -0.00006 -0.00006 2.08009 R2 2.07673 -0.00003 0.00000 -0.00016 -0.00016 2.07657 R3 2.61155 -0.00008 0.00000 -0.00030 -0.00030 2.61126 R4 4.00417 0.00015 0.00000 0.00117 0.00117 4.00534 R5 4.53580 0.00000 0.00000 0.00381 0.00381 4.53961 R6 4.47777 -0.00004 0.00000 -0.00129 -0.00129 4.47648 R7 2.08210 0.00005 0.00000 0.00007 0.00007 2.08217 R8 2.64032 0.00034 0.00000 0.00056 0.00056 2.64088 R9 5.23101 -0.00004 0.00000 -0.00355 -0.00355 5.22745 R10 2.08194 0.00013 0.00000 0.00024 0.00024 2.08218 R11 2.60961 0.00106 0.00000 0.00192 0.00192 2.61153 R12 2.07986 0.00011 0.00000 0.00028 0.00028 2.08014 R13 2.07628 0.00014 0.00000 0.00032 0.00032 2.07660 R14 4.00623 0.00000 0.00000 -0.00181 -0.00181 4.00442 R15 4.54094 0.00003 0.00000 -0.00173 -0.00173 4.53920 R16 4.47793 0.00001 0.00000 -0.00201 -0.00201 4.47592 R17 2.07925 -0.00006 0.00000 -0.00018 -0.00018 2.07907 R18 2.07804 -0.00003 0.00000 -0.00008 -0.00008 2.07795 R19 2.61389 -0.00039 0.00000 -0.00071 -0.00071 2.61318 R20 2.07804 -0.00007 0.00000 -0.00009 -0.00009 2.07795 R21 2.07915 -0.00004 0.00000 -0.00007 -0.00007 2.07908 A1 2.00261 0.00001 0.00000 0.00005 0.00005 2.00266 A2 2.11622 0.00006 0.00000 -0.00001 -0.00001 2.11620 A3 2.09390 -0.00007 0.00000 0.00039 0.00039 2.09429 A4 2.08805 0.00000 0.00000 0.00008 0.00008 2.08813 A5 2.11563 -0.00006 0.00000 -0.00050 -0.00050 2.11513 A6 2.06600 0.00005 0.00000 0.00034 0.00034 2.06634 A7 2.06670 -0.00003 0.00000 -0.00036 -0.00036 2.06634 A8 2.11503 -0.00007 0.00000 0.00001 0.00001 2.11504 A9 2.08803 0.00009 0.00000 0.00019 0.00019 2.08822 A10 2.11606 0.00001 0.00000 -0.00001 -0.00001 2.11605 A11 2.09419 0.00007 0.00000 0.00028 0.00028 2.09447 A12 2.00312 -0.00005 0.00000 -0.00050 -0.00050 2.00262 A13 2.01186 0.00002 0.00000 0.00015 0.00015 2.01201 A14 2.09380 -0.00007 0.00000 0.00032 0.00032 2.09412 A15 2.09516 0.00002 0.00000 -0.00052 -0.00052 2.09463 A16 2.09504 -0.00005 0.00000 -0.00053 -0.00053 2.09451 A17 2.09442 0.00001 0.00000 -0.00021 -0.00021 2.09422 A18 2.01192 0.00002 0.00000 0.00007 0.00007 2.01199 A19 1.55219 -0.00009 0.00000 -0.00124 -0.00124 1.55095 A20 1.77257 0.00006 0.00000 0.00120 0.00120 1.77377 A21 1.73516 0.00004 0.00000 -0.00105 -0.00106 1.73411 A22 1.73321 -0.00012 0.00000 0.00060 0.00059 1.73380 A23 1.55136 -0.00002 0.00000 -0.00029 -0.00029 1.55107 A24 1.77380 0.00006 0.00000 0.00018 0.00019 1.77398 A25 1.57535 -0.00001 0.00000 -0.00126 -0.00126 1.57409 A26 1.58413 -0.00007 0.00000 0.00153 0.00153 1.58566 A27 1.91891 0.00015 0.00000 -0.00010 -0.00010 1.91881 A28 1.91850 0.00009 0.00000 0.00046 0.00045 1.91895 A29 1.58593 0.00004 0.00000 -0.00004 -0.00004 1.58588 A30 1.57261 -0.00009 0.00000 0.00120 0.00120 1.57382 D1 2.71349 0.00002 0.00000 0.00276 0.00276 2.71625 D2 -0.60684 -0.00003 0.00000 0.00231 0.00231 -0.60453 D3 -0.01297 0.00002 0.00000 0.00153 0.00153 -0.01144 D4 2.94989 -0.00003 0.00000 0.00108 0.00108 2.95097 D5 -2.96665 0.00004 0.00000 0.00171 0.00171 -2.96494 D6 -0.00109 0.00000 0.00000 0.00071 0.00071 -0.00037 D7 -0.00159 -0.00001 0.00000 0.00124 0.00124 -0.00035 D8 2.96397 -0.00006 0.00000 0.00024 0.00024 2.96421 D9 0.60428 -0.00003 0.00000 -0.00001 -0.00001 0.60427 D10 -2.95050 0.00005 0.00000 -0.00077 -0.00077 -2.95127 D11 -2.71546 -0.00009 0.00000 -0.00107 -0.00107 -2.71653 D12 0.01294 -0.00001 0.00000 -0.00183 -0.00183 0.01111 D13 -2.70179 0.00004 0.00000 0.00379 0.00379 -2.69800 D14 -0.00348 0.00001 0.00000 0.00209 0.00209 -0.00139 D15 -0.00496 -0.00002 0.00000 0.00368 0.00368 -0.00128 D16 2.69335 -0.00006 0.00000 0.00199 0.00199 2.69534 D17 -1.92023 -0.00005 0.00000 0.00063 0.00063 -1.91960 D18 1.04263 -0.00011 0.00000 0.00018 0.00018 1.04281 D19 -0.91006 -0.00002 0.00000 -0.00528 -0.00528 -0.91534 D20 -2.92204 -0.00004 0.00000 -0.00542 -0.00542 -2.92746 D21 1.22289 -0.00007 0.00000 -0.00550 -0.00550 1.21739 D22 1.09798 -0.00002 0.00000 -0.00540 -0.00540 1.09258 D23 -0.91399 -0.00004 0.00000 -0.00555 -0.00555 -0.91954 D24 -3.05225 -0.00007 0.00000 -0.00562 -0.00562 -3.05787 D25 -3.03107 -0.00006 0.00000 -0.00496 -0.00496 -3.03603 D26 1.24014 -0.00009 0.00000 -0.00510 -0.00510 1.23504 D27 -0.89812 -0.00012 0.00000 -0.00517 -0.00517 -0.90329 D28 -1.04295 0.00007 0.00000 -0.00004 -0.00004 -1.04299 D29 1.92050 0.00001 0.00000 -0.00110 -0.00110 1.91939 D30 0.91041 -0.00004 0.00000 -0.00449 -0.00449 0.90593 D31 -1.22841 -0.00003 0.00000 -0.00400 -0.00400 -1.23240 D32 3.04278 -0.00005 0.00000 -0.00409 -0.00409 3.03868 D33 -1.21013 -0.00003 0.00000 -0.00447 -0.00447 -1.21460 D34 2.93423 -0.00002 0.00000 -0.00398 -0.00398 2.93025 D35 0.92223 -0.00004 0.00000 -0.00408 -0.00408 0.91815 D36 3.06457 0.00001 0.00000 -0.00391 -0.00391 3.06066 D37 0.92575 0.00003 0.00000 -0.00342 -0.00342 0.92233 D38 -1.08625 0.00001 0.00000 -0.00352 -0.00352 -1.08977 D39 -0.00689 -0.00009 0.00000 0.00530 0.00530 -0.00159 D40 1.79409 0.00000 0.00000 0.00528 0.00528 1.79937 D41 -1.79079 -0.00004 0.00000 0.00359 0.00359 -1.78720 D42 1.78042 -0.00004 0.00000 0.00380 0.00380 1.78423 D43 -1.80593 -0.00011 0.00000 0.00370 0.00370 -1.80223 Item Value Threshold Converged? Maximum Force 0.001062 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.011163 0.001800 NO RMS Displacement 0.002625 0.001200 NO Predicted change in Energy=-2.661992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203277 0.840621 1.212624 2 1 0 0.634518 -0.072840 1.649930 3 1 0 0.005185 1.646295 1.933161 4 6 0 -0.474794 0.808115 0.009054 5 1 0 -1.220624 1.586890 -0.217425 6 6 0 -0.090108 -0.061489 -1.015054 7 1 0 -0.547745 0.065021 -2.009347 8 6 0 0.982315 -0.919263 -0.860274 9 1 0 1.212022 -1.375938 0.114593 10 1 0 1.380924 -1.462832 -1.728147 11 6 0 2.132513 1.363042 0.507257 12 1 0 2.541974 1.233251 1.520136 13 1 0 1.787458 2.379061 0.266891 14 6 0 2.512490 0.503494 -0.507151 15 1 0 2.468524 0.835445 -1.554531 16 1 0 3.225122 -0.309065 -0.301360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100734 0.000000 3 H 1.098875 1.852486 0.000000 4 C 1.381817 2.167747 2.152932 0.000000 5 H 2.151616 3.111795 2.476118 1.101837 0.000000 6 C 2.421245 2.761766 3.408457 1.397495 2.152076 7 H 3.398041 3.847994 4.283635 2.152081 2.445370 8 C 2.828603 2.671800 3.916650 2.421308 3.398087 9 H 2.671399 2.094954 3.727940 2.761625 3.847902 10 H 3.916743 3.728351 4.996449 3.408629 4.283822 11 C 2.119533 2.368850 2.576618 2.711863 3.437848 12 H 2.391281 2.315407 2.603170 3.400735 4.159486 13 H 2.402257 3.042020 2.547529 2.766250 3.148119 14 C 2.898922 2.917523 3.680720 3.046823 3.897926 15 H 3.576104 3.802254 4.346207 3.332967 3.995289 16 H 3.570080 3.251855 4.380012 3.877348 4.833875 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381963 2.151806 0.000000 9 H 2.167814 3.111955 1.100765 0.000000 10 H 2.153183 2.476525 1.098890 1.852503 0.000000 11 C 3.047419 3.898966 2.898623 2.916077 3.680690 12 H 3.877035 4.834085 3.568222 3.248414 4.378155 13 H 3.335404 3.998651 3.577387 3.801886 4.348055 14 C 2.711216 3.437135 2.119049 2.368554 2.576375 15 H 2.764440 3.146155 2.402043 3.042201 2.548547 16 H 3.400206 4.158328 2.390588 2.315990 2.601531 11 12 13 14 15 11 C 0.000000 12 H 1.100195 0.000000 13 H 1.099605 1.858170 0.000000 14 C 1.382834 2.154834 2.154661 0.000000 15 H 2.154584 3.101165 2.482776 1.099605 0.000000 16 H 2.154901 2.482595 3.100936 1.100202 1.858166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.384127 1.414370 0.511932 2 1 0 -0.089920 1.048020 1.507344 3 1 0 -0.272736 2.498240 0.369300 4 6 0 -1.255340 0.698457 -0.286738 5 1 0 -1.843379 1.222103 -1.057484 6 6 0 -1.255120 -0.699038 -0.286380 7 1 0 -1.843270 -1.223266 -1.056652 8 6 0 -0.383242 -1.414232 0.512462 9 1 0 -0.088705 -1.046934 1.507461 10 1 0 -0.271568 -2.498208 0.370741 11 6 0 1.456286 0.691583 -0.251534 12 1 0 2.000759 1.240649 0.531093 13 1 0 1.301857 1.242384 -1.190630 14 6 0 1.455874 -0.691250 -0.252599 15 1 0 1.299907 -1.240390 -1.192413 16 1 0 2.001076 -1.241944 0.528384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765277 3.8579831 2.4539049 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0011851821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.791359 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.428082 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070990 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025916 Diff=-0.451D-01 RMSDP= 0.250D-03. It= 5 PL= 0.550D-03 DiagD=F ESCF= 3.037713 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.238D-03 DiagD=F ESCF= 3.037604 Diff=-0.109D-03 RMSDP= 0.156D-03. It= 7 PL= 0.605D-04 DiagD=F ESCF= 3.037507 Diff=-0.965D-04 RMSDP= 0.433D-04. It= 8 PL= 0.338D-04 DiagD=F ESCF= 3.037533 Diff= 0.258D-04 RMSDP= 0.327D-04. 3-point extrapolation. It= 9 PL= 0.202D-04 DiagD=F ESCF= 3.037528 Diff=-0.529D-05 RMSDP= 0.626D-04. It= 10 PL= 0.658D-04 DiagD=F ESCF= 3.037523 Diff=-0.518D-05 RMSDP= 0.415D-04. It= 11 PL= 0.249D-04 DiagD=F ESCF= 3.037532 Diff= 0.941D-05 RMSDP= 0.313D-04. It= 12 PL= 0.156D-04 DiagD=F ESCF= 3.037527 Diff=-0.483D-05 RMSDP= 0.661D-04. 3-point extrapolation. It= 13 PL= 0.270D-05 DiagD=F ESCF= 3.037514 Diff=-0.137D-04 RMSDP= 0.756D-05. It= 14 PL= 0.200D-05 DiagD=F ESCF= 3.037522 Diff= 0.856D-05 RMSDP= 0.553D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037521 Diff=-0.115D-05 RMSDP= 0.118D-04. It= 16 PL= 0.683D-06 DiagD=F ESCF= 3.037521 Diff=-0.437D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.445D-06 DiagD=F ESCF= 3.037521 Diff= 0.246D-06 RMSDP= 0.997D-06. It= 18 PL= 0.422D-06 DiagD=F ESCF= 3.037521 Diff= 0.150D-07 RMSDP= 0.685D-06. It= 19 PL= 0.211D-06 DiagD=F ESCF= 3.037521 Diff=-0.234D-07 RMSDP= 0.519D-06. It= 20 PL= 0.150D-06 DiagD=F ESCF= 3.037521 Diff=-0.133D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.037521 Diff=-0.755D-09 RMSDP= 0.114D-05. It= 22 PL= 0.517D-06 DiagD=F ESCF= 3.037521 Diff=-0.270D-09 RMSDP= 0.444D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.037521 Diff= 0.538D-09 RMSDP= 0.335D-06. It= 24 PL= 0.100D-06 DiagD=F ESCF= 3.037521 Diff=-0.557D-09 RMSDP= 0.879D-06. It= 25 PL= 0.426D-07 DiagD=F ESCF= 3.037521 Diff=-0.227D-08 RMSDP= 0.415D-07. Energy= 0.111629023422 NIter= 26. Dipole moment= 0.214624 -0.000184 0.049739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002232 0.000010568 0.000036333 2 1 0.000010706 -0.000006358 -0.000004507 3 1 0.000004188 -0.000001752 0.000007701 4 6 0.000002223 -0.000018714 -0.000045207 5 1 0.000000097 -0.000003147 -0.000006643 6 6 0.000075548 -0.000059959 0.000017267 7 1 0.000012190 -0.000001940 0.000009854 8 6 -0.000113811 0.000046603 -0.000000216 9 1 -0.000007399 -0.000001528 -0.000006118 10 1 -0.000011601 0.000016118 0.000007028 11 6 -0.000006248 0.000045571 0.000053212 12 1 -0.000004106 0.000010342 0.000012832 13 1 -0.000025828 0.000000665 0.000002028 14 6 0.000054167 -0.000027781 -0.000062673 15 1 0.000018050 0.000009354 -0.000019572 16 1 -0.000005945 -0.000018044 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113811 RMS 0.000030399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119283 RMS 0.000018123 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.09301 -0.00149 0.00813 0.01323 0.01715 Eigenvalues --- 0.02186 0.02243 0.02369 0.03688 0.03953 Eigenvalues --- 0.04735 0.05014 0.05208 0.05808 0.06456 Eigenvalues --- 0.07035 0.07536 0.07965 0.08330 0.08517 Eigenvalues --- 0.08709 0.09106 0.09634 0.12988 0.15733 Eigenvalues --- 0.15829 0.17303 0.19867 0.30701 0.31101 Eigenvalues --- 0.32520 0.32658 0.32707 0.32803 0.33501 Eigenvalues --- 0.33691 0.34106 0.34209 0.40439 0.44012 Eigenvalues --- 0.55042 0.654231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01617 0.00020 -0.08216 0.41155 0.09807 R6 R7 R8 R9 R10 1 0.08732 0.00957 0.13836 0.02372 0.00859 R11 R12 R13 R14 R15 1 -0.08303 -0.01601 -0.00202 0.50524 0.14037 R16 R17 R18 R19 R20 1 0.12556 -0.00273 -0.00947 -0.07861 -0.01029 R21 A1 A2 A3 A4 1 -0.00427 0.00845 0.03992 0.02677 -0.00391 A5 A6 A7 A8 A9 1 0.03267 -0.02750 -0.03040 0.03831 -0.00645 A10 A11 A12 A13 A14 1 0.04403 0.03594 0.01199 -0.01432 0.04034 A15 A16 A17 A18 A19 1 0.05376 0.05516 0.05308 -0.00676 -0.14504 A20 A21 A22 A23 A24 1 -0.02762 -0.02042 -0.04334 -0.16912 -0.02297 A25 A26 A27 A28 A29 1 -0.04780 -0.14367 -0.00451 -0.00152 -0.16585 A30 D1 D2 D3 D4 1 -0.07987 0.19362 0.19899 -0.02014 -0.01477 D5 D6 D7 D8 D9 1 -0.00577 0.00278 0.00179 0.01035 -0.21625 D10 D11 D12 D13 D14 1 0.04574 -0.20990 0.05209 -0.22372 0.03355 D15 D16 D17 D18 D19 1 -0.02366 0.23361 0.01698 0.02235 0.00744 D20 D21 D22 D23 D24 1 0.02416 0.02973 -0.01756 -0.00084 0.00472 D25 D26 D27 D28 D29 1 -0.00528 0.01144 0.01700 0.00236 0.00871 D30 D31 D32 D33 D34 1 -0.02560 -0.01252 -0.00257 -0.03642 -0.02333 D35 D36 D37 D38 D39 1 -0.01338 -0.01008 0.00301 0.01296 0.00157 D40 D41 D42 D43 1 -0.18067 0.07660 -0.04148 0.15858 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00977 -0.01617 0.00002 -0.09301 2 R2 0.00785 0.00020 0.00002 -0.00149 3 R3 0.05446 -0.08216 -0.00001 0.00813 4 R4 -0.22309 0.41155 0.00000 0.01323 5 R5 0.14455 0.09807 0.00001 0.01715 6 R6 0.17311 0.08732 0.00001 0.02186 7 R7 -0.00269 0.00957 0.00000 0.02243 8 R8 -0.04106 0.13836 0.00000 0.02369 9 R9 0.31824 0.02372 0.00001 0.03688 10 R10 -0.00269 0.00859 -0.00001 0.03953 11 R11 0.05402 -0.08303 0.00000 0.04735 12 R12 0.01062 -0.01601 0.00001 0.05014 13 R13 0.00785 -0.00202 0.00001 0.05208 14 R14 -0.20891 0.50524 -0.00001 0.05808 15 R15 0.08025 0.14037 0.00000 0.06456 16 R16 0.15169 0.12556 0.00000 0.07035 17 R17 0.02101 -0.00273 0.00000 0.07536 18 R18 0.02393 -0.00947 0.00000 0.07965 19 R19 0.05399 -0.07861 0.00000 0.08330 20 R20 0.02264 -0.01029 0.00000 0.08517 21 R21 0.02101 -0.00427 -0.00001 0.08709 22 A1 0.00102 0.00845 -0.00001 0.09106 23 A2 -0.04971 0.03992 0.00001 0.09634 24 A3 -0.03068 0.02677 0.00000 0.12988 25 A4 -0.01267 -0.00391 -0.00001 0.15733 26 A5 -0.01345 0.03267 0.00000 0.15829 27 A6 0.02455 -0.02750 -0.00001 0.17303 28 A7 0.02524 -0.03040 -0.00002 0.19867 29 A8 -0.01539 0.03831 0.00001 0.30701 30 A9 -0.01130 -0.00645 0.00000 0.31101 31 A10 -0.04354 0.04403 0.00001 0.32520 32 A11 -0.02899 0.03594 -0.00001 0.32658 33 A12 -0.00707 0.01199 0.00000 0.32707 34 A13 -0.03612 -0.01432 0.00001 0.32803 35 A14 -0.02553 0.04034 -0.00001 0.33501 36 A15 -0.02486 0.05376 -0.00001 0.33691 37 A16 -0.03559 0.05516 0.00000 0.34106 38 A17 -0.02137 0.05308 0.00000 0.34209 39 A18 -0.02953 -0.00676 -0.00013 0.40439 40 A19 0.19685 -0.14504 -0.00011 0.44012 41 A20 -0.05037 -0.02762 0.00002 0.55042 42 A21 0.05640 -0.02042 0.00001 0.65423 43 A22 0.04823 -0.04334 0.000001000.00000 44 A23 0.17839 -0.16912 0.000001000.00000 45 A24 -0.02317 -0.02297 0.000001000.00000 46 A25 0.04022 -0.04780 0.000001000.00000 47 A26 0.18091 -0.14367 0.000001000.00000 48 A27 -0.01756 -0.00451 0.000001000.00000 49 A28 0.02929 -0.00152 0.000001000.00000 50 A29 0.13930 -0.16585 0.000001000.00000 51 A30 0.03303 -0.07987 0.000001000.00000 52 D1 -0.27831 0.19362 0.000001000.00000 53 D2 -0.28609 0.19899 0.000001000.00000 54 D3 -0.05480 -0.02014 0.000001000.00000 55 D4 -0.06258 -0.01477 0.000001000.00000 56 D5 0.01169 -0.00577 0.000001000.00000 57 D6 0.00132 0.00278 0.000001000.00000 58 D7 0.00034 0.00179 0.000001000.00000 59 D8 -0.01003 0.01035 0.000001000.00000 60 D9 0.28794 -0.21625 0.000001000.00000 61 D10 0.06194 0.04574 0.000001000.00000 62 D11 0.28107 -0.20990 0.000001000.00000 63 D12 0.05507 0.05209 0.000001000.00000 64 D13 0.22858 -0.22372 0.000001000.00000 65 D14 0.00054 0.03355 0.000001000.00000 66 D15 -0.00121 -0.02366 0.000001000.00000 67 D16 -0.22925 0.23361 0.000001000.00000 68 D17 -0.01980 0.01698 0.000001000.00000 69 D18 -0.02759 0.02235 0.000001000.00000 70 D19 -0.00165 0.00744 0.000001000.00000 71 D20 0.03182 0.02416 0.000001000.00000 72 D21 -0.01620 0.02973 0.000001000.00000 73 D22 0.03855 -0.01756 0.000001000.00000 74 D23 0.07201 -0.00084 0.000001000.00000 75 D24 0.02400 0.00472 0.000001000.00000 76 D25 0.00884 -0.00528 0.000001000.00000 77 D26 0.04231 0.01144 0.000001000.00000 78 D27 -0.00570 0.01700 0.000001000.00000 79 D28 0.05516 0.00236 0.000001000.00000 80 D29 0.04829 0.00871 0.000001000.00000 81 D30 -0.03945 -0.02560 0.000001000.00000 82 D31 -0.06917 -0.01252 0.000001000.00000 83 D32 -0.04169 -0.00257 0.000001000.00000 84 D33 -0.03119 -0.03642 0.000001000.00000 85 D34 -0.06091 -0.02333 0.000001000.00000 86 D35 -0.03343 -0.01338 0.000001000.00000 87 D36 -0.06116 -0.01008 0.000001000.00000 88 D37 -0.09087 0.00301 0.000001000.00000 89 D38 -0.06339 0.01296 0.000001000.00000 90 D39 0.02496 0.00157 0.000001000.00000 91 D40 0.20248 -0.18067 0.000001000.00000 92 D41 -0.02556 0.07660 0.000001000.00000 93 D42 0.05106 -0.04148 0.000001000.00000 94 D43 -0.17874 0.15858 0.000001000.00000 RFO step: Lambda0=4.127797798D-09 Lambda=-1.48666997D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.03053965 RMS(Int)= 0.00065973 Iteration 2 RMS(Cart)= 0.00066116 RMS(Int)= 0.00018065 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08009 0.00001 0.00000 0.00080 0.00082 2.08091 R2 2.07657 0.00000 0.00000 0.00016 0.00016 2.07673 R3 2.61126 0.00003 0.00000 0.00329 0.00344 2.61469 R4 4.00534 -0.00001 0.00000 -0.00746 -0.00758 3.99776 R5 4.53961 0.00000 0.00000 0.01234 0.01264 4.55224 R6 4.47648 0.00000 0.00000 0.00639 0.00634 4.48282 R7 2.08217 0.00000 0.00000 -0.00053 -0.00053 2.08164 R8 2.64088 -0.00002 0.00000 -0.00328 -0.00315 2.63773 R9 5.22745 0.00000 0.00000 -0.06564 -0.06585 5.16160 R10 2.08218 -0.00001 0.00000 -0.00160 -0.00160 2.08058 R11 2.61153 -0.00012 0.00000 -0.01003 -0.00994 2.60159 R12 2.08014 -0.00001 0.00000 -0.00143 -0.00140 2.07875 R13 2.07660 -0.00002 0.00000 -0.00175 -0.00175 2.07485 R14 4.00442 0.00001 0.00000 0.00151 0.00138 4.00581 R15 4.53920 0.00002 0.00000 -0.02047 -0.02025 4.51896 R16 4.47592 0.00001 0.00000 0.00109 0.00100 4.47692 R17 2.07907 0.00001 0.00000 0.00055 0.00055 2.07962 R18 2.07795 0.00001 0.00000 0.00077 0.00068 2.07863 R19 2.61318 0.00009 0.00000 0.00763 0.00751 2.62068 R20 2.07795 0.00001 0.00000 0.00136 0.00126 2.07921 R21 2.07908 0.00001 0.00000 0.00053 0.00053 2.07961 A1 2.00266 0.00000 0.00000 -0.00051 -0.00053 2.00213 A2 2.11620 -0.00001 0.00000 -0.00181 -0.00184 2.11436 A3 2.09429 0.00001 0.00000 0.00404 0.00411 2.09840 A4 2.08813 0.00001 0.00000 0.00181 0.00189 2.09002 A5 2.11513 0.00000 0.00000 -0.00154 -0.00171 2.11342 A6 2.06634 -0.00001 0.00000 -0.00049 -0.00042 2.06592 A7 2.06634 0.00000 0.00000 0.00169 0.00172 2.06806 A8 2.11504 0.00001 0.00000 -0.00005 -0.00017 2.11487 A9 2.08822 -0.00001 0.00000 -0.00172 -0.00165 2.08657 A10 2.11605 0.00000 0.00000 0.00094 0.00088 2.11693 A11 2.09447 -0.00001 0.00000 -0.00424 -0.00417 2.09030 A12 2.00262 0.00001 0.00000 0.00125 0.00123 2.00386 A13 2.01201 -0.00001 0.00000 -0.00016 -0.00023 2.01178 A14 2.09412 0.00001 0.00000 0.00446 0.00447 2.09859 A15 2.09463 0.00000 0.00000 -0.00220 -0.00206 2.09257 A16 2.09451 0.00001 0.00000 0.00179 0.00187 2.09638 A17 2.09422 0.00001 0.00000 -0.00167 -0.00163 2.09259 A18 2.01199 -0.00001 0.00000 -0.00063 -0.00064 2.01135 A19 1.55095 0.00000 0.00000 0.00679 0.00683 1.55778 A20 1.77377 0.00000 0.00000 -0.00005 0.00018 1.77395 A21 1.73411 -0.00001 0.00000 -0.01079 -0.01111 1.72300 A22 1.73380 0.00002 0.00000 0.00778 0.00754 1.74135 A23 1.55107 0.00000 0.00000 0.00021 0.00022 1.55129 A24 1.77398 -0.00001 0.00000 -0.00279 -0.00257 1.77141 A25 1.57409 -0.00001 0.00000 -0.00779 -0.00734 1.56676 A26 1.58566 0.00000 0.00000 0.01015 0.01042 1.59608 A27 1.91881 -0.00001 0.00000 -0.00698 -0.00788 1.91093 A28 1.91895 -0.00003 0.00000 0.00283 0.00206 1.92101 A29 1.58588 0.00000 0.00000 -0.01225 -0.01201 1.57388 A30 1.57382 0.00001 0.00000 0.01036 0.01066 1.58448 D1 2.71625 0.00001 0.00000 0.01258 0.01264 2.72889 D2 -0.60453 0.00001 0.00000 0.01113 0.01103 -0.59350 D3 -0.01144 0.00000 0.00000 0.00781 0.00779 -0.00364 D4 2.95097 0.00000 0.00000 0.00636 0.00618 2.95715 D5 -2.96494 0.00000 0.00000 0.00855 0.00872 -2.95621 D6 -0.00037 0.00000 0.00000 0.00784 0.00792 0.00755 D7 -0.00035 0.00000 0.00000 0.00735 0.00737 0.00702 D8 2.96421 0.00001 0.00000 0.00664 0.00657 2.97078 D9 0.60427 0.00000 0.00000 0.00863 0.00874 0.61301 D10 -2.95127 -0.00001 0.00000 0.00313 0.00326 -2.94801 D11 -2.71653 0.00000 0.00000 0.00826 0.00827 -2.70827 D12 0.01111 0.00000 0.00000 0.00276 0.00279 0.01390 D13 -2.69800 -0.00001 0.00000 0.04314 0.04285 -2.65516 D14 -0.00139 0.00001 0.00000 0.04168 0.04167 0.04028 D15 -0.00128 0.00001 0.00000 0.04843 0.04840 0.04712 D16 2.69534 0.00002 0.00000 0.04697 0.04722 2.74256 D17 -1.91960 0.00000 0.00000 0.01357 0.01348 -1.90612 D18 1.04281 0.00001 0.00000 0.01212 0.01187 1.05468 D19 -0.91534 0.00000 0.00000 -0.06055 -0.06062 -0.97596 D20 -2.92746 0.00000 0.00000 -0.06035 -0.06032 -2.98778 D21 1.21739 0.00000 0.00000 -0.06067 -0.06064 1.15675 D22 1.09258 -0.00001 0.00000 -0.05959 -0.05965 1.03293 D23 -0.91954 0.00000 0.00000 -0.05939 -0.05935 -0.97889 D24 -3.05787 0.00000 0.00000 -0.05972 -0.05967 -3.11754 D25 -3.03603 0.00000 0.00000 -0.05910 -0.05909 -3.09511 D26 1.23504 0.00001 0.00000 -0.05890 -0.05880 1.17625 D27 -0.90329 0.00001 0.00000 -0.05923 -0.05911 -0.96241 D28 -1.04299 -0.00001 0.00000 0.00335 0.00359 -1.03939 D29 1.91939 -0.00001 0.00000 0.00298 0.00312 1.92252 D30 0.90593 0.00000 0.00000 -0.05347 -0.05354 0.85238 D31 -1.23240 0.00000 0.00000 -0.05074 -0.05084 -1.28324 D32 3.03868 0.00001 0.00000 -0.05017 -0.05018 2.98850 D33 -1.21460 0.00000 0.00000 -0.05507 -0.05509 -1.26969 D34 2.93025 0.00000 0.00000 -0.05234 -0.05238 2.87787 D35 0.91815 0.00000 0.00000 -0.05177 -0.05173 0.86643 D36 3.06066 -0.00001 0.00000 -0.05619 -0.05621 3.00445 D37 0.92233 -0.00001 0.00000 -0.05346 -0.05350 0.86883 D38 -1.08977 0.00000 0.00000 -0.05289 -0.05284 -1.14262 D39 -0.00159 0.00001 0.00000 0.06802 0.06794 0.06635 D40 1.79937 0.00000 0.00000 0.05539 0.05514 1.85451 D41 -1.78720 0.00001 0.00000 0.05393 0.05396 -1.73324 D42 1.78423 0.00000 0.00000 0.05577 0.05565 1.83988 D43 -1.80223 0.00002 0.00000 0.06106 0.06120 -1.74103 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.130239 0.001800 NO RMS Displacement 0.030585 0.001200 NO Predicted change in Energy=-7.420608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214130 0.825485 1.220139 2 1 0 0.657039 -0.092140 1.637715 3 1 0 0.018225 1.617375 1.956509 4 6 0 -0.471637 0.806435 0.018553 5 1 0 -1.218558 1.586881 -0.196950 6 6 0 -0.090651 -0.050507 -1.015290 7 1 0 -0.545362 0.089681 -2.008150 8 6 0 0.974006 -0.911398 -0.871485 9 1 0 1.196993 -1.387929 0.094565 10 1 0 1.369323 -1.440675 -1.748477 11 6 0 2.121064 1.381670 0.492340 12 1 0 2.528331 1.302171 1.511599 13 1 0 1.753287 2.379190 0.210184 14 6 0 2.519677 0.488379 -0.490700 15 1 0 2.510578 0.791295 -1.548413 16 1 0 3.216607 -0.326106 -0.241784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101169 0.000000 3 H 1.098958 1.852607 0.000000 4 C 1.383636 2.168648 2.157142 0.000000 5 H 2.154173 3.114960 2.483536 1.101558 0.000000 6 C 2.420206 2.756666 3.409585 1.395827 2.150092 7 H 3.397070 3.843327 4.286024 2.150976 2.444432 8 C 2.822953 2.658522 3.912257 2.415160 3.391715 9 H 2.670606 2.086129 3.726685 2.757777 3.843093 10 H 3.909301 3.713784 4.990396 3.400152 4.274396 11 C 2.115521 2.372207 2.573185 2.697678 3.416184 12 H 2.380694 2.337036 2.568643 3.387440 4.127878 13 H 2.408944 3.057299 2.576908 2.731404 3.102479 14 C 2.890701 2.887312 3.677054 3.050976 3.907352 15 H 3.597183 3.790446 4.379350 3.368860 4.045475 16 H 3.532456 3.184123 4.340421 3.866984 4.830344 6 7 8 9 10 6 C 0.000000 7 H 1.100994 0.000000 8 C 1.376701 2.145378 0.000000 9 H 2.162984 3.104922 1.100026 0.000000 10 H 2.145146 2.464841 1.097964 1.851832 0.000000 11 C 3.035747 3.877050 2.904122 2.946661 3.681305 12 H 3.882521 4.827666 3.604844 3.319199 4.415269 13 H 3.287145 3.930222 3.550388 3.809726 4.309889 14 C 2.716506 3.443266 2.119781 2.369084 2.574212 15 H 2.785541 3.168973 2.391328 3.028845 2.514792 16 H 3.407670 4.176762 2.401739 2.306391 2.631510 11 12 13 14 15 11 C 0.000000 12 H 1.100489 0.000000 13 H 1.099963 1.858587 0.000000 14 C 1.386805 2.161373 2.157257 0.000000 15 H 2.159847 3.102416 2.487481 1.100272 0.000000 16 H 2.157696 2.489852 3.108730 1.100480 1.858586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.358339 1.412288 0.525722 2 1 0 -0.062920 1.023796 1.512827 3 1 0 -0.231073 2.496809 0.401920 4 6 0 -1.242090 0.717975 -0.281349 5 1 0 -1.821522 1.256958 -1.047629 6 6 0 -1.262237 -0.677646 -0.294366 7 1 0 -1.850408 -1.187169 -1.073229 8 6 0 -0.410253 -1.410081 0.501226 9 1 0 -0.124210 -1.061415 1.504555 10 1 0 -0.313986 -2.492572 0.344788 11 6 0 1.455248 0.675394 -0.276349 12 1 0 2.016563 1.255364 0.471739 13 1 0 1.274814 1.190788 -1.231195 14 6 0 1.453254 -0.710560 -0.227804 15 1 0 1.315803 -1.295024 -1.149817 16 1 0 1.983441 -1.231755 0.583561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3806104 3.8658298 2.4607049 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0802612325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.807839 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.433878 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.075127 Diff=-0.359D+00 RMSDP= 0.245D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.029654 Diff=-0.455D-01 RMSDP= 0.242D-03. It= 5 PL= 0.564D-03 DiagD=F ESCF= 3.041563 Diff= 0.119D-01 RMSDP= 0.123D-03. It= 6 PL= 0.249D-03 DiagD=F ESCF= 3.041469 Diff=-0.948D-04 RMSDP= 0.134D-03. It= 7 PL= 0.649D-04 DiagD=F ESCF= 3.041396 Diff=-0.731D-04 RMSDP= 0.345D-04. It= 8 PL= 0.364D-04 DiagD=F ESCF= 3.041417 Diff= 0.216D-04 RMSDP= 0.260D-04. 3-point extrapolation. It= 9 PL= 0.216D-04 DiagD=F ESCF= 3.041414 Diff=-0.335D-05 RMSDP= 0.490D-04. It= 10 PL= 0.701D-04 DiagD=F ESCF= 3.041410 Diff=-0.345D-05 RMSDP= 0.333D-04. It= 11 PL= 0.270D-04 DiagD=F ESCF= 3.041417 Diff= 0.624D-05 RMSDP= 0.250D-04. It= 12 PL= 0.168D-04 DiagD=F ESCF= 3.041413 Diff=-0.310D-05 RMSDP= 0.515D-04. 3-point extrapolation. It= 13 PL= 0.279D-05 DiagD=F ESCF= 3.041405 Diff=-0.838D-05 RMSDP= 0.640D-05. It= 14 PL= 0.236D-05 DiagD=F ESCF= 3.041410 Diff= 0.514D-05 RMSDP= 0.466D-05. It= 15 PL= 0.152D-05 DiagD=F ESCF= 3.041409 Diff=-0.760D-06 RMSDP= 0.959D-05. It= 16 PL= 0.601D-06 DiagD=F ESCF= 3.041409 Diff=-0.292D-06 RMSDP= 0.120D-05. 4-point extrapolation. It= 17 PL= 0.412D-06 DiagD=F ESCF= 3.041409 Diff= 0.157D-06 RMSDP= 0.913D-06. It= 18 PL= 0.375D-06 DiagD=F ESCF= 3.041409 Diff= 0.101D-07 RMSDP= 0.625D-06. It= 19 PL= 0.192D-06 DiagD=F ESCF= 3.041409 Diff=-0.172D-07 RMSDP= 0.474D-06. It= 20 PL= 0.140D-06 DiagD=F ESCF= 3.041409 Diff=-0.112D-08 RMSDP= 0.359D-06. 3-point extrapolation. It= 21 PL= 0.117D-06 DiagD=F ESCF= 3.041409 Diff=-0.625D-09 RMSDP= 0.111D-05. It= 22 PL= 0.528D-06 DiagD=F ESCF= 3.041409 Diff=-0.203D-09 RMSDP= 0.401D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.041409 Diff= 0.396D-09 RMSDP= 0.303D-06. It= 24 PL= 0.914D-07 DiagD=F ESCF= 3.041409 Diff=-0.453D-09 RMSDP= 0.748D-06. It= 25 PL= 0.344D-07 DiagD=F ESCF= 3.041409 Diff=-0.166D-08 RMSDP= 0.494D-07. Energy= 0.111771923153 NIter= 26. Dipole moment= 0.215871 0.004666 0.049835 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154710 0.000271068 -0.001409264 2 1 -0.000271678 0.000232824 0.000106912 3 1 -0.000250015 -0.000045868 -0.000367264 4 6 -0.000484922 0.001286304 0.002503441 5 1 -0.000142021 0.000133300 0.000310588 6 6 -0.004103383 0.003222057 -0.001106587 7 1 -0.000635943 0.000323018 -0.000641409 8 6 0.005122745 -0.003957505 0.000405644 9 1 0.000412212 -0.000313611 0.000506553 10 1 0.000688232 -0.000793131 -0.000470469 11 6 0.000143760 -0.002723657 -0.002234957 12 1 0.000051285 -0.000354712 -0.000487619 13 1 0.000696371 -0.000092564 -0.000008956 14 6 -0.001138705 0.002212244 0.002258839 15 1 -0.000220291 0.000108678 0.000659303 16 1 -0.000022356 0.000491557 -0.000024756 ------------------------------------------------------------------- Cartesian Forces: Max 0.005122745 RMS 0.001509141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006996761 RMS 0.000933973 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 24 26 27 28 29 30 31 Eigenvalues --- -0.09566 0.00100 0.00735 0.01346 0.01653 Eigenvalues --- 0.02194 0.02214 0.02365 0.03670 0.03973 Eigenvalues --- 0.04743 0.05022 0.05205 0.05768 0.06477 Eigenvalues --- 0.07041 0.07528 0.07976 0.08316 0.08504 Eigenvalues --- 0.08716 0.09106 0.09644 0.13051 0.15740 Eigenvalues --- 0.15827 0.17121 0.19920 0.30666 0.31084 Eigenvalues --- 0.32511 0.32669 0.32697 0.32799 0.33508 Eigenvalues --- 0.33692 0.34106 0.34209 0.40990 0.44800 Eigenvalues --- 0.55111 0.653781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01593 0.00076 -0.08232 0.41430 0.09918 R6 R7 R8 R9 R10 1 0.07846 0.00942 0.13617 0.04189 0.00710 R11 R12 R13 R14 R15 1 -0.09599 -0.01767 -0.00369 0.50360 0.14264 R16 R17 R18 R19 R20 1 0.12165 -0.00220 -0.00934 -0.07597 -0.00959 R21 A1 A2 A3 A4 1 -0.00334 0.00799 0.03968 0.02703 -0.00332 A5 A6 A7 A8 A9 1 0.03416 -0.02952 -0.02980 0.03823 -0.00721 A10 A11 A12 A13 A14 1 0.04432 0.03444 0.01293 -0.01603 0.03921 A15 A16 A17 A18 A19 1 0.05565 0.05601 0.05237 -0.00796 -0.15160 A20 A21 A22 A23 A24 1 -0.02710 -0.01608 -0.03909 -0.17020 -0.02221 A25 A26 A27 A28 A29 1 -0.04606 -0.14520 -0.00513 -0.00283 -0.16280 A30 D1 D2 D3 D4 1 -0.07885 0.19407 0.19954 -0.02144 -0.01598 D5 D6 D7 D8 D9 1 -0.00394 0.00296 0.00398 0.01088 -0.21459 D10 D11 D12 D13 D14 1 0.04249 -0.20981 0.04727 -0.22389 0.02975 D15 D16 D17 D18 D19 1 -0.02339 0.23025 0.01238 0.01784 0.01335 D20 D21 D22 D23 D24 1 0.03167 0.03555 -0.01425 0.00406 0.00795 D25 D26 D27 D28 D29 1 0.00039 0.01871 0.02259 0.00267 0.00745 D30 D31 D32 D33 D34 1 -0.02567 -0.01536 -0.00392 -0.03519 -0.02487 D35 D36 D37 D38 D39 1 -0.01343 -0.01011 0.00020 0.01164 -0.00262 D40 D41 D42 D43 1 -0.18159 0.07205 -0.04492 0.15558 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00979 -0.01593 -0.00047 -0.09566 2 R2 0.00787 0.00076 0.00029 0.00100 3 R3 0.05437 -0.08232 -0.00006 0.00735 4 R4 -0.22384 0.41430 -0.00018 0.01346 5 R5 0.14489 0.09918 0.00011 0.01653 6 R6 0.17347 0.07846 0.00010 0.02194 7 R7 -0.00273 0.00942 -0.00014 0.02214 8 R8 -0.04093 0.13617 -0.00003 0.02365 9 R9 0.31363 0.04189 -0.00011 0.03670 10 R10 -0.00281 0.00710 0.00005 0.03973 11 R11 0.05383 -0.09599 0.00010 0.04743 12 R12 0.01065 -0.01767 -0.00001 0.05022 13 R13 0.00773 -0.00369 -0.00021 0.05205 14 R14 -0.20951 0.50360 0.00016 0.05768 15 R15 0.07887 0.14264 0.00003 0.06477 16 R16 0.15124 0.12165 -0.00019 0.07041 17 R17 0.02105 -0.00220 -0.00016 0.07528 18 R18 0.02412 -0.00934 -0.00030 0.07976 19 R19 0.05422 -0.07597 0.00004 0.08316 20 R20 0.02254 -0.00959 0.00011 0.08504 21 R21 0.02105 -0.00334 0.00039 0.08716 22 A1 0.00093 0.00799 0.00032 0.09106 23 A2 -0.04903 0.03968 -0.00013 0.09644 24 A3 -0.02995 0.02703 0.00051 0.13051 25 A4 -0.01244 -0.00332 0.00057 0.15740 26 A5 -0.01389 0.03416 0.00012 0.15827 27 A6 0.02475 -0.02952 -0.00016 0.17121 28 A7 0.02515 -0.02980 0.00095 0.19920 29 A8 -0.01503 0.03823 -0.00052 0.30666 30 A9 -0.01155 -0.00721 0.00025 0.31084 31 A10 -0.04456 0.04432 -0.00043 0.32511 32 A11 -0.02951 0.03444 0.00068 0.32669 33 A12 -0.00700 0.01293 -0.00035 0.32697 34 A13 -0.03573 -0.01603 0.00016 0.32799 35 A14 -0.02453 0.03921 0.00054 0.33508 36 A15 -0.02478 0.05565 0.00037 0.33692 37 A16 -0.03470 0.05601 0.00000 0.34106 38 A17 -0.02193 0.05237 0.00009 0.34209 39 A18 -0.02993 -0.00796 0.00515 0.40990 40 A19 0.19795 -0.15160 0.00715 0.44800 41 A20 -0.05049 -0.02710 -0.00040 0.55111 42 A21 0.05464 -0.01608 0.00048 0.65378 43 A22 0.04845 -0.03909 0.000001000.00000 44 A23 0.17855 -0.17020 0.000001000.00000 45 A24 -0.02284 -0.02221 0.000001000.00000 46 A25 0.03922 -0.04606 0.000001000.00000 47 A26 0.18220 -0.14520 0.000001000.00000 48 A27 -0.01850 -0.00513 0.000001000.00000 49 A28 0.02860 -0.00283 0.000001000.00000 50 A29 0.13806 -0.16280 0.000001000.00000 51 A30 0.03473 -0.07885 0.000001000.00000 52 D1 -0.27718 0.19407 0.000001000.00000 53 D2 -0.28490 0.19954 0.000001000.00000 54 D3 -0.05413 -0.02144 0.000001000.00000 55 D4 -0.06185 -0.01598 0.000001000.00000 56 D5 0.01251 -0.00394 0.000001000.00000 57 D6 0.00221 0.00296 0.000001000.00000 58 D7 0.00120 0.00398 0.000001000.00000 59 D8 -0.00910 0.01088 0.000001000.00000 60 D9 0.28859 -0.21459 0.000001000.00000 61 D10 0.06233 0.04249 0.000001000.00000 62 D11 0.28184 -0.20981 0.000001000.00000 63 D12 0.05558 0.04727 0.000001000.00000 64 D13 0.23173 -0.22389 0.000001000.00000 65 D14 0.00391 0.02975 0.000001000.00000 66 D15 0.00244 -0.02339 0.000001000.00000 67 D16 -0.22538 0.23025 0.000001000.00000 68 D17 -0.01858 0.01238 0.000001000.00000 69 D18 -0.02630 0.01784 0.000001000.00000 70 D19 -0.00645 0.01335 0.000001000.00000 71 D20 0.02691 0.03167 0.000001000.00000 72 D21 -0.02075 0.03555 0.000001000.00000 73 D22 0.03418 -0.01425 0.000001000.00000 74 D23 0.06754 0.00406 0.000001000.00000 75 D24 0.01988 0.00795 0.000001000.00000 76 D25 0.00501 0.00039 0.000001000.00000 77 D26 0.03837 0.01871 0.000001000.00000 78 D27 -0.00929 0.02259 0.000001000.00000 79 D28 0.05558 0.00267 0.000001000.00000 80 D29 0.04884 0.00745 0.000001000.00000 81 D30 -0.04345 -0.02567 0.000001000.00000 82 D31 -0.07232 -0.01536 0.000001000.00000 83 D32 -0.04501 -0.00392 0.000001000.00000 84 D33 -0.03606 -0.03519 0.000001000.00000 85 D34 -0.06493 -0.02487 0.000001000.00000 86 D35 -0.03762 -0.01343 0.000001000.00000 87 D36 -0.06568 -0.01011 0.000001000.00000 88 D37 -0.09455 0.00020 0.000001000.00000 89 D38 -0.06724 0.01164 0.000001000.00000 90 D39 0.03084 -0.00262 0.000001000.00000 91 D40 0.20672 -0.18159 0.000001000.00000 92 D41 -0.02110 0.07205 0.000001000.00000 93 D42 0.05585 -0.04492 0.000001000.00000 94 D43 -0.17344 0.15558 0.000001000.00000 RFO step: Lambda0=2.328666199D-06 Lambda=-2.69661876D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02332299 RMS(Int)= 0.00038177 Iteration 2 RMS(Cart)= 0.00038454 RMS(Int)= 0.00010688 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08091 -0.00016 0.00000 -0.00079 -0.00078 2.08013 R2 2.07673 -0.00023 0.00000 -0.00027 -0.00027 2.07646 R3 2.61469 -0.00127 0.00000 -0.00357 -0.00347 2.61122 R4 3.99776 0.00050 0.00000 0.00575 0.00568 4.00343 R5 4.55224 -0.00019 0.00000 -0.01081 -0.01064 4.54161 R6 4.48282 -0.00022 0.00000 -0.00385 -0.00387 4.47895 R7 2.08164 0.00013 0.00000 0.00045 0.00045 2.08209 R8 2.63773 0.00167 0.00000 0.00349 0.00357 2.64130 R9 5.16160 -0.00019 0.00000 0.04876 0.04863 5.21024 R10 2.08058 0.00088 0.00000 0.00178 0.00178 2.08235 R11 2.60159 0.00700 0.00000 0.01100 0.01105 2.61263 R12 2.07875 0.00065 0.00000 0.00148 0.00150 2.08025 R13 2.07485 0.00101 0.00000 0.00197 0.00197 2.07682 R14 4.00581 -0.00015 0.00000 0.00083 0.00075 4.00656 R15 4.51896 -0.00003 0.00000 0.01582 0.01595 4.53491 R16 4.47692 0.00003 0.00000 0.00006 0.00001 4.47693 R17 2.07962 -0.00041 0.00000 -0.00062 -0.00062 2.07900 R18 2.07863 -0.00018 0.00000 -0.00070 -0.00074 2.07788 R19 2.62068 -0.00359 0.00000 -0.00764 -0.00771 2.61297 R20 2.07921 -0.00059 0.00000 -0.00132 -0.00138 2.07783 R21 2.07961 -0.00038 0.00000 -0.00062 -0.00062 2.07899 A1 2.00213 0.00009 0.00000 0.00050 0.00049 2.00261 A2 2.11436 0.00036 0.00000 0.00148 0.00146 2.11583 A3 2.09840 -0.00061 0.00000 -0.00364 -0.00360 2.09480 A4 2.09002 -0.00017 0.00000 -0.00166 -0.00162 2.08840 A5 2.11342 -0.00023 0.00000 0.00100 0.00090 2.11432 A6 2.06592 0.00036 0.00000 0.00089 0.00093 2.06685 A7 2.06806 -0.00014 0.00000 -0.00191 -0.00189 2.06618 A8 2.11487 -0.00055 0.00000 0.00047 0.00038 2.11525 A9 2.08657 0.00064 0.00000 0.00163 0.00168 2.08825 A10 2.11693 -0.00002 0.00000 -0.00039 -0.00045 2.11649 A11 2.09030 0.00050 0.00000 0.00398 0.00403 2.09432 A12 2.00386 -0.00030 0.00000 -0.00141 -0.00142 2.00244 A13 2.01178 0.00019 0.00000 0.00040 0.00036 2.01214 A14 2.09859 -0.00058 0.00000 -0.00383 -0.00383 2.09476 A15 2.09257 0.00010 0.00000 0.00134 0.00143 2.09400 A16 2.09638 -0.00034 0.00000 -0.00168 -0.00165 2.09474 A17 2.09259 -0.00001 0.00000 0.00135 0.00138 2.09397 A18 2.01135 0.00019 0.00000 0.00078 0.00077 2.01212 A19 1.55778 -0.00032 0.00000 -0.00463 -0.00460 1.55318 A20 1.77395 0.00034 0.00000 -0.00028 -0.00014 1.77381 A21 1.72300 0.00045 0.00000 0.00893 0.00874 1.73174 A22 1.74135 -0.00094 0.00000 -0.00656 -0.00668 1.73467 A23 1.55129 -0.00007 0.00000 -0.00072 -0.00071 1.55057 A24 1.77141 0.00054 0.00000 0.00178 0.00190 1.77331 A25 1.56676 0.00009 0.00000 0.00571 0.00598 1.57274 A26 1.59608 -0.00030 0.00000 -0.00854 -0.00839 1.58769 A27 1.91093 0.00090 0.00000 0.00749 0.00696 1.91788 A28 1.92101 0.00082 0.00000 -0.00082 -0.00127 1.91974 A29 1.57388 0.00021 0.00000 0.00852 0.00866 1.58254 A30 1.58448 -0.00067 0.00000 -0.00855 -0.00838 1.57609 D1 2.72889 -0.00040 0.00000 -0.01087 -0.01083 2.71806 D2 -0.59350 -0.00069 0.00000 -0.00926 -0.00931 -0.60281 D3 -0.00364 0.00006 0.00000 -0.00623 -0.00623 -0.00988 D4 2.95715 -0.00023 0.00000 -0.00461 -0.00472 2.95244 D5 -2.95621 0.00018 0.00000 -0.00742 -0.00731 -2.96352 D6 0.00755 -0.00005 0.00000 -0.00607 -0.00601 0.00154 D7 0.00702 -0.00016 0.00000 -0.00609 -0.00606 0.00095 D8 2.97078 -0.00039 0.00000 -0.00474 -0.00477 2.96601 D9 0.61301 -0.00002 0.00000 -0.00750 -0.00743 0.60558 D10 -2.94801 0.00043 0.00000 -0.00178 -0.00170 -2.94971 D11 -2.70827 -0.00034 0.00000 -0.00649 -0.00648 -2.71475 D12 0.01390 0.00012 0.00000 -0.00077 -0.00075 0.01316 D13 -2.65516 0.00031 0.00000 -0.03229 -0.03247 -2.68763 D14 0.04028 -0.00004 0.00000 -0.03098 -0.03099 0.00929 D15 0.04712 -0.00040 0.00000 -0.03761 -0.03763 0.00949 D16 2.74256 -0.00074 0.00000 -0.03629 -0.03615 2.70641 D17 -1.90612 -0.00043 0.00000 -0.01054 -0.01058 -1.91670 D18 1.05468 -0.00072 0.00000 -0.00893 -0.00906 1.04562 D19 -0.97596 0.00014 0.00000 0.04583 0.04579 -0.93017 D20 -2.98778 -0.00005 0.00000 0.04535 0.04537 -2.94241 D21 1.15675 -0.00025 0.00000 0.04569 0.04572 1.20247 D22 1.03293 0.00019 0.00000 0.04530 0.04526 1.07820 D23 -0.97889 0.00000 0.00000 0.04482 0.04484 -0.93405 D24 -3.11754 -0.00021 0.00000 0.04516 0.04519 -3.07235 D25 -3.09511 -0.00020 0.00000 0.04443 0.04443 -3.05069 D26 1.17625 -0.00039 0.00000 0.04395 0.04400 1.22025 D27 -0.96241 -0.00060 0.00000 0.04429 0.04436 -0.91805 D28 -1.03939 0.00065 0.00000 -0.00246 -0.00233 -1.04172 D29 1.92252 0.00033 0.00000 -0.00146 -0.00137 1.92114 D30 0.85238 -0.00020 0.00000 0.04042 0.04037 0.89275 D31 -1.28324 -0.00011 0.00000 0.03875 0.03869 -1.24455 D32 2.98850 -0.00030 0.00000 0.03792 0.03790 3.02640 D33 -1.26969 -0.00009 0.00000 0.04151 0.04149 -1.22820 D34 2.87787 0.00000 0.00000 0.03984 0.03981 2.91768 D35 0.86643 -0.00019 0.00000 0.03900 0.03902 0.90545 D36 3.00445 0.00019 0.00000 0.04297 0.04296 3.04741 D37 0.86883 0.00028 0.00000 0.04130 0.04128 0.91010 D38 -1.14262 0.00009 0.00000 0.04047 0.04049 -1.10213 D39 0.06635 -0.00077 0.00000 -0.05195 -0.05200 0.01436 D40 1.85451 -0.00012 0.00000 -0.04261 -0.04277 1.81174 D41 -1.73324 -0.00047 0.00000 -0.04130 -0.04128 -1.77452 D42 1.83988 -0.00033 0.00000 -0.04163 -0.04170 1.79817 D43 -1.74103 -0.00104 0.00000 -0.04694 -0.04687 -1.78790 Item Value Threshold Converged? Maximum Force 0.006997 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.099573 0.001800 NO RMS Displacement 0.023332 0.001200 NO Predicted change in Energy=-1.407674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205612 0.837268 1.214181 2 1 0 0.638680 -0.077563 1.646847 3 1 0 0.008278 1.639722 1.938421 4 6 0 -0.474501 0.808577 0.011689 5 1 0 -1.220537 1.588070 -0.211423 6 6 0 -0.090822 -0.058481 -1.015252 7 1 0 -0.548731 0.071553 -2.009067 8 6 0 0.980891 -0.918581 -0.863282 9 1 0 1.209726 -1.379919 0.109657 10 1 0 1.379549 -1.458754 -1.733396 11 6 0 2.129735 1.367053 0.503392 12 1 0 2.539174 1.249479 1.517734 13 1 0 1.779082 2.378626 0.252764 14 6 0 2.514602 0.500191 -0.502766 15 1 0 2.478552 0.825211 -1.552554 16 1 0 3.223761 -0.312644 -0.286589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100756 0.000000 3 H 1.098816 1.852428 0.000000 4 C 1.381798 2.167524 2.153178 0.000000 5 H 2.151732 3.111942 2.476788 1.101797 0.000000 6 C 2.420870 2.760310 3.408504 1.397715 2.152562 7 H 3.397746 3.846802 4.283932 2.152247 2.445949 8 C 2.828412 2.669301 3.916686 2.422151 3.399191 9 H 2.672852 2.094082 3.729087 2.763284 3.849445 10 H 3.916383 3.725939 4.996316 3.409342 4.284855 11 C 2.118525 2.370159 2.575702 2.708453 3.432802 12 H 2.389053 2.321548 2.595131 3.397765 4.152114 13 H 2.403314 3.045792 2.554049 2.757138 3.136585 14 C 2.897061 2.910965 3.679617 3.048689 3.901233 15 H 3.580674 3.799513 4.353457 3.341805 4.007972 16 H 3.561437 3.236677 4.370553 3.875984 4.834267 6 7 8 9 10 6 C 0.000000 7 H 1.101934 0.000000 8 C 1.382546 2.152424 0.000000 9 H 2.168651 3.112545 1.100822 0.000000 10 H 2.153715 2.477115 1.099006 1.852539 0.000000 11 C 3.044553 3.894220 2.900304 2.923577 3.681193 12 H 3.878616 4.833321 3.577425 3.265555 4.387380 13 H 3.323236 3.982107 3.571308 3.804117 4.339348 14 C 2.713483 3.440448 2.120178 2.369087 2.576870 15 H 2.769710 3.152911 2.399770 3.038991 2.541064 16 H 3.403235 4.164881 2.393784 2.313530 2.609202 11 12 13 14 15 11 C 0.000000 12 H 1.100161 0.000000 13 H 1.099569 1.858188 0.000000 14 C 1.382724 2.155100 2.154143 0.000000 15 H 2.154572 3.100057 2.482243 1.099543 0.000000 16 H 2.154610 2.482835 3.101763 1.100155 1.858150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.384159 -1.412047 0.515681 2 1 0 0.088789 -1.041279 1.509136 3 1 0 0.273474 -2.496566 0.377977 4 6 0 1.255448 -0.698774 -0.285232 5 1 0 1.843646 -1.224669 -1.054267 6 6 0 1.254359 0.698936 -0.288754 7 1 0 1.841297 1.221268 -1.061367 8 6 0 0.383204 1.416359 0.509886 9 1 0 0.091266 1.052800 1.507085 10 1 0 0.269768 2.499729 0.364092 11 6 0 -1.452856 -0.693651 -0.257256 12 1 0 -1.999532 -1.252065 0.517131 13 1 0 -1.289533 -1.235532 -1.199987 14 6 0 -1.458788 0.689024 -0.247217 15 1 0 -1.309164 1.246575 -1.183029 16 1 0 -2.003169 1.230657 0.540579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756469 3.8585002 2.4545741 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0007418523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.662359 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.443D-01 DiagD=T ESCF= 19.895814 Diff=-0.808D+02 RMSDP= 0.455D-01. It= 3 PL= 0.245D-01 DiagD=F ESCF= 5.990668 Diff=-0.139D+02 RMSDP= 0.423D-01. It= 4 PL= 0.634D-02 DiagD=F ESCF= -0.947391 Diff=-0.694D+01 RMSDP= 0.718D-02. It= 5 PL= 0.496D-02 DiagD=F ESCF= 3.114053 Diff= 0.406D+01 RMSDP= 0.336D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.050164 Diff=-0.639D-01 RMSDP= 0.175D-02. It= 7 PL= 0.498D-03 DiagD=F ESCF= 3.036742 Diff=-0.134D-01 RMSDP= 0.552D-03. It= 8 PL= 0.169D-03 DiagD=F ESCF= 3.039079 Diff= 0.234D-02 RMSDP= 0.373D-03. It= 9 PL= 0.109D-03 DiagD=F ESCF= 3.038430 Diff=-0.649D-03 RMSDP= 0.670D-03. It= 10 PL= 0.702D-04 DiagD=F ESCF= 3.037010 Diff=-0.142D-02 RMSDP= 0.130D-03. It= 11 PL= 0.302D-04 DiagD=F ESCF= 3.037697 Diff= 0.687D-03 RMSDP= 0.714D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037672 Diff=-0.246D-04 RMSDP= 0.117D-03. It= 13 PL= 0.158D-04 DiagD=F ESCF= 3.037627 Diff=-0.450D-04 RMSDP= 0.266D-04. 4-point extrapolation. It= 14 PL= 0.598D-05 DiagD=F ESCF= 3.037646 Diff= 0.184D-04 RMSDP= 0.161D-04. It= 15 PL= 0.631D-05 DiagD=F ESCF= 3.037647 Diff= 0.616D-06 RMSDP= 0.620D-04. It= 16 PL= 0.288D-05 DiagD=F ESCF= 3.037633 Diff=-0.131D-04 RMSDP= 0.351D-05. It= 17 PL= 0.595D-05 DiagD=F ESCF= 3.037643 Diff= 0.100D-04 RMSDP= 0.566D-05. It= 18 PL= 0.205D-05 DiagD=F ESCF= 3.037643 Diff=-0.141D-06 RMSDP= 0.692D-05. It= 19 PL= 0.941D-06 DiagD=F ESCF= 3.037643 Diff=-0.166D-06 RMSDP= 0.231D-05. It= 20 PL= 0.561D-06 DiagD=F ESCF= 3.037643 Diff= 0.368D-07 RMSDP= 0.148D-05. 3-point extrapolation. It= 21 PL= 0.395D-06 DiagD=F ESCF= 3.037643 Diff=-0.104D-07 RMSDP= 0.323D-05. It= 22 PL= 0.153D-05 DiagD=F ESCF= 3.037643 Diff=-0.824D-08 RMSDP= 0.161D-05. It= 23 PL= 0.581D-06 DiagD=F ESCF= 3.037643 Diff= 0.158D-07 RMSDP= 0.141D-05. It= 24 PL= 0.372D-06 DiagD=F ESCF= 3.037643 Diff=-0.911D-08 RMSDP= 0.316D-05. It= 25 PL= 0.283D-06 DiagD=F ESCF= 3.037643 Diff=-0.295D-07 RMSDP= 0.372D-06. It= 26 PL= 0.148D-06 DiagD=F ESCF= 3.037643 Diff= 0.185D-07 RMSDP= 0.154D-06. It= 27 PL= 0.450D-07 DiagD=F ESCF= 3.037643 Diff=-0.120D-09 RMSDP= 0.170D-06. It= 28 PL= 0.326D-07 DiagD=F ESCF= 3.037643 Diff=-0.113D-09 RMSDP= 0.623D-07. Energy= 0.111633518122 NIter= 29. Dipole moment= -0.214360 -0.001483 0.049900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008714 0.000022751 0.000086927 2 1 0.000044221 0.000025050 0.000022402 3 1 -0.000021676 0.000039820 0.000007556 4 6 0.000086754 -0.000310899 -0.000289566 5 1 0.000002108 -0.000023870 -0.000028066 6 6 0.000470545 -0.000358420 0.000178480 7 1 0.000081407 -0.000023418 0.000079054 8 6 -0.000560528 0.000498074 -0.000070675 9 1 -0.000050601 0.000090388 -0.000060002 10 1 -0.000085407 0.000051712 0.000078243 11 6 -0.000038779 0.000053684 0.000173085 12 1 -0.000040385 -0.000053399 0.000046389 13 1 0.000074374 0.000103285 0.000028171 14 6 0.000032954 -0.000110272 -0.000158926 15 1 -0.000035596 0.000004018 -0.000063554 16 1 0.000031894 -0.000008504 -0.000029518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560528 RMS 0.000164529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000854560 RMS 0.000105680 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Eigenvalues --- -0.09420 0.00023 0.00804 0.01119 0.01672 Eigenvalues --- 0.02186 0.02205 0.02356 0.03666 0.03962 Eigenvalues --- 0.04738 0.04992 0.05185 0.05784 0.06441 Eigenvalues --- 0.07029 0.07527 0.07973 0.08325 0.08510 Eigenvalues --- 0.08705 0.09097 0.09636 0.13009 0.15750 Eigenvalues --- 0.15830 0.17232 0.19927 0.30703 0.31099 Eigenvalues --- 0.32528 0.32675 0.32708 0.32806 0.33513 Eigenvalues --- 0.33700 0.34106 0.34210 0.41151 0.45553 Eigenvalues --- 0.55267 0.660331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01607 -0.00009 -0.08555 0.41676 0.09659 R6 R7 R8 R9 R10 1 0.08678 0.00937 0.13884 0.02875 0.00885 R11 R12 R13 R14 R15 1 -0.08633 -0.01686 -0.00168 0.50380 0.14752 R16 R17 R18 R19 R20 1 0.12819 -0.00283 -0.00945 -0.08184 -0.01086 R21 A1 A2 A3 A4 1 -0.00379 0.00860 0.03823 0.02830 -0.00263 A5 A6 A7 A8 A9 1 0.03075 -0.02680 -0.03062 0.03835 -0.00641 A10 A11 A12 A13 A14 1 0.04329 0.03483 0.01158 -0.01447 0.03927 A15 A16 A17 A18 A19 1 0.05562 0.05527 0.05239 -0.00821 -0.14799 A20 A21 A22 A23 A24 1 -0.02733 -0.01826 -0.04138 -0.16677 -0.02174 A25 A26 A27 A28 A29 1 -0.04697 -0.14718 -0.00362 -0.00376 -0.16082 A30 D1 D2 D3 D4 1 -0.07808 0.19312 0.19898 -0.02083 -0.01497 D5 D6 D7 D8 D9 1 -0.00489 0.00286 0.00323 0.01097 -0.21454 D10 D11 D12 D13 D14 1 0.04126 -0.20902 0.04677 -0.22232 0.02960 D15 D16 D17 D18 D19 1 -0.02048 0.23144 0.01399 0.01984 0.00884 D20 D21 D22 D23 D24 1 0.02573 0.03060 -0.01686 0.00003 0.00489 D25 D26 D27 D28 D29 1 -0.00198 0.01491 0.01977 0.00029 0.00580 D30 D31 D32 D33 D34 1 -0.02235 -0.01124 0.00001 -0.03286 -0.02175 D35 D36 D37 D38 D39 1 -0.01050 -0.00690 0.00421 0.01546 -0.00295 D40 D41 D42 D43 1 -0.18031 0.07161 -0.04496 0.15688 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00978 -0.01607 0.00001 -0.09420 2 R2 0.00784 -0.00009 -0.00014 0.00023 3 R3 0.05436 -0.08555 0.00006 0.00804 4 R4 -0.22318 0.41676 -0.00001 0.01119 5 R5 0.14475 0.09659 -0.00005 0.01672 6 R6 0.17339 0.08678 0.00001 0.02186 7 R7 -0.00270 0.00937 -0.00003 0.02205 8 R8 -0.04094 0.13884 0.00000 0.02356 9 R9 0.31712 0.02875 0.00000 0.03666 10 R10 -0.00268 0.00885 0.00001 0.03962 11 R11 0.05425 -0.08633 -0.00002 0.04738 12 R12 0.01064 -0.01686 0.00001 0.04992 13 R13 0.00787 -0.00168 0.00001 0.05185 14 R14 -0.20885 0.50380 0.00001 0.05784 15 R15 0.08007 0.14752 0.00000 0.06441 16 R16 0.15182 0.12819 0.00001 0.07029 17 R17 0.02101 -0.00283 0.00001 0.07527 18 R18 0.02394 -0.00945 0.00002 0.07973 19 R19 0.05388 -0.08184 -0.00002 0.08325 20 R20 0.02259 -0.01086 0.00002 0.08510 21 R21 0.02101 -0.00379 -0.00002 0.08705 22 A1 0.00097 0.00860 -0.00001 0.09097 23 A2 -0.04970 0.03823 0.00004 0.09636 24 A3 -0.03056 0.02830 0.00002 0.13009 25 A4 -0.01262 -0.00263 -0.00006 0.15750 26 A5 -0.01361 0.03075 -0.00001 0.15830 27 A6 0.02465 -0.02680 0.00004 0.17232 28 A7 0.02518 -0.03062 -0.00012 0.19927 29 A8 -0.01528 0.03835 0.00005 0.30703 30 A9 -0.01133 -0.00641 -0.00004 0.31099 31 A10 -0.04353 0.04329 0.00005 0.32528 32 A11 -0.02899 0.03483 -0.00006 0.32675 33 A12 -0.00699 0.01158 0.00003 0.32708 34 A13 -0.03608 -0.01447 0.00004 0.32806 35 A14 -0.02536 0.03927 -0.00006 0.33513 36 A15 -0.02496 0.05562 -0.00003 0.33700 37 A16 -0.03536 0.05527 -0.00001 0.34106 38 A17 -0.02148 0.05239 0.00000 0.34210 39 A18 -0.02955 -0.00821 -0.00039 0.41151 40 A19 0.19723 -0.14799 -0.00087 0.45553 41 A20 -0.05044 -0.02733 -0.00011 0.55267 42 A21 0.05600 -0.01826 -0.00025 0.66033 43 A22 0.04816 -0.04138 0.000001000.00000 44 A23 0.17838 -0.16677 0.000001000.00000 45 A24 -0.02316 -0.02174 0.000001000.00000 46 A25 0.03998 -0.04697 0.000001000.00000 47 A26 0.18123 -0.14718 0.000001000.00000 48 A27 -0.01770 -0.00362 0.000001000.00000 49 A28 0.02916 -0.00376 0.000001000.00000 50 A29 0.13899 -0.16082 0.000001000.00000 51 A30 0.03338 -0.07808 0.000001000.00000 52 D1 -0.27810 0.19312 0.000001000.00000 53 D2 -0.28588 0.19898 0.000001000.00000 54 D3 -0.05464 -0.02083 0.000001000.00000 55 D4 -0.06242 -0.01497 0.000001000.00000 56 D5 0.01187 -0.00489 0.000001000.00000 57 D6 0.00153 0.00286 0.000001000.00000 58 D7 0.00051 0.00323 0.000001000.00000 59 D8 -0.00983 0.01097 0.000001000.00000 60 D9 0.28806 -0.21454 0.000001000.00000 61 D10 0.06210 0.04126 0.000001000.00000 62 D11 0.28121 -0.20902 0.000001000.00000 63 D12 0.05525 0.04677 0.000001000.00000 64 D13 0.22934 -0.22232 0.000001000.00000 65 D14 0.00139 0.02960 0.000001000.00000 66 D15 -0.00037 -0.02048 0.000001000.00000 67 D16 -0.22832 0.23144 0.000001000.00000 68 D17 -0.01944 0.01399 0.000001000.00000 69 D18 -0.02722 0.01984 0.000001000.00000 70 D19 -0.00284 0.00884 0.000001000.00000 71 D20 0.03063 0.02573 0.000001000.00000 72 D21 -0.01736 0.03060 0.000001000.00000 73 D22 0.03747 -0.01686 0.000001000.00000 74 D23 0.07094 0.00003 0.000001000.00000 75 D24 0.02295 0.00489 0.000001000.00000 76 D25 0.00783 -0.00198 0.000001000.00000 77 D26 0.04129 0.01491 0.000001000.00000 78 D27 -0.00670 0.01977 0.000001000.00000 79 D28 0.05527 0.00029 0.000001000.00000 80 D29 0.04842 0.00580 0.000001000.00000 81 D30 -0.04046 -0.02235 0.000001000.00000 82 D31 -0.06997 -0.01124 0.000001000.00000 83 D32 -0.04251 0.00001 0.000001000.00000 84 D33 -0.03233 -0.03286 0.000001000.00000 85 D34 -0.06184 -0.02175 0.000001000.00000 86 D35 -0.03439 -0.01050 0.000001000.00000 87 D36 -0.06221 -0.00690 0.000001000.00000 88 D37 -0.09172 0.00421 0.000001000.00000 89 D38 -0.06426 0.01546 0.000001000.00000 90 D39 0.02639 -0.00295 0.000001000.00000 91 D40 0.20350 -0.18031 0.000001000.00000 92 D41 -0.02444 0.07161 0.000001000.00000 93 D42 0.05223 -0.04496 0.000001000.00000 94 D43 -0.17748 0.15688 0.000001000.00000 RFO step: Lambda0=4.224380290D-10 Lambda=-7.15560487D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.03104180 RMS(Int)= 0.00066174 Iteration 2 RMS(Cart)= 0.00067321 RMS(Int)= 0.00017611 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08013 0.00001 0.00000 0.00013 0.00016 2.08029 R2 2.07646 0.00004 0.00000 0.00104 0.00104 2.07750 R3 2.61122 0.00008 0.00000 0.00186 0.00197 2.61319 R4 4.00343 -0.00008 0.00000 -0.00390 -0.00406 3.99937 R5 4.54161 0.00004 0.00000 -0.03341 -0.03316 4.50844 R6 4.47895 -0.00002 0.00000 -0.01396 -0.01405 4.46491 R7 2.08209 -0.00001 0.00000 0.00023 0.00023 2.08233 R8 2.64130 -0.00028 0.00000 -0.00309 -0.00298 2.63832 R9 5.21024 0.00006 0.00000 0.05651 0.05639 5.26662 R10 2.08235 -0.00011 0.00000 -0.00136 -0.00136 2.08100 R11 2.61263 -0.00085 0.00000 -0.00968 -0.00961 2.60303 R12 2.08025 -0.00008 0.00000 -0.00110 -0.00109 2.07917 R13 2.07682 -0.00012 0.00000 -0.00188 -0.00188 2.07494 R14 4.00656 0.00000 0.00000 0.00217 0.00206 4.00861 R15 4.53491 0.00001 0.00000 0.01326 0.01346 4.54837 R16 4.47693 -0.00004 0.00000 -0.00279 -0.00282 4.47410 R17 2.07900 0.00003 0.00000 0.00073 0.00073 2.07973 R18 2.07788 0.00003 0.00000 0.00029 0.00021 2.07809 R19 2.61297 0.00019 0.00000 0.00307 0.00295 2.61592 R20 2.07783 0.00006 0.00000 0.00052 0.00043 2.07826 R21 2.07899 0.00002 0.00000 0.00040 0.00040 2.07939 A1 2.00261 -0.00001 0.00000 -0.00009 -0.00012 2.00249 A2 2.11583 -0.00005 0.00000 0.00169 0.00167 2.11750 A3 2.09480 0.00006 0.00000 -0.00363 -0.00356 2.09124 A4 2.08840 0.00001 0.00000 -0.00077 -0.00070 2.08770 A5 2.11432 0.00005 0.00000 0.00427 0.00412 2.11844 A6 2.06685 -0.00005 0.00000 -0.00241 -0.00237 2.06448 A7 2.06618 0.00001 0.00000 0.00144 0.00148 2.06765 A8 2.11525 0.00006 0.00000 -0.00014 -0.00027 2.11498 A9 2.08825 -0.00007 0.00000 -0.00032 -0.00027 2.08798 A10 2.11649 -0.00001 0.00000 -0.00065 -0.00067 2.11581 A11 2.09432 -0.00005 0.00000 0.00001 0.00008 2.09440 A12 2.00244 0.00003 0.00000 0.00227 0.00225 2.00469 A13 2.01214 -0.00001 0.00000 -0.00132 -0.00133 2.01081 A14 2.09476 0.00007 0.00000 -0.00342 -0.00342 2.09134 A15 2.09400 -0.00004 0.00000 0.00414 0.00426 2.09826 A16 2.09474 0.00003 0.00000 0.00195 0.00205 2.09679 A17 2.09397 0.00000 0.00000 0.00188 0.00189 2.09585 A18 2.01212 -0.00001 0.00000 -0.00070 -0.00074 2.01138 A19 1.55318 0.00003 0.00000 -0.00568 -0.00566 1.54752 A20 1.77381 -0.00001 0.00000 -0.00315 -0.00287 1.77094 A21 1.73174 -0.00005 0.00000 0.01343 0.01307 1.74481 A22 1.73467 0.00011 0.00000 -0.00343 -0.00374 1.73093 A23 1.55057 0.00000 0.00000 -0.00227 -0.00224 1.54834 A24 1.77331 -0.00004 0.00000 0.00175 0.00196 1.77527 A25 1.57274 -0.00003 0.00000 0.01259 0.01298 1.58573 A26 1.58769 0.00006 0.00000 -0.01643 -0.01614 1.57155 A27 1.91788 -0.00007 0.00000 0.00470 0.00382 1.92171 A28 1.91974 -0.00009 0.00000 -0.00414 -0.00486 1.91488 A29 1.58254 -0.00001 0.00000 0.00604 0.00623 1.58877 A30 1.57609 0.00007 0.00000 -0.00937 -0.00905 1.56705 D1 2.71806 0.00002 0.00000 -0.01935 -0.01933 2.69872 D2 -0.60281 0.00005 0.00000 -0.01246 -0.01258 -0.61540 D3 -0.00988 0.00000 0.00000 -0.01360 -0.01366 -0.02353 D4 2.95244 0.00003 0.00000 -0.00672 -0.00690 2.94553 D5 -2.96352 -0.00001 0.00000 -0.01431 -0.01422 -2.97774 D6 0.00154 0.00000 0.00000 -0.00803 -0.00805 -0.00651 D7 0.00095 0.00002 0.00000 -0.00736 -0.00740 -0.00645 D8 2.96601 0.00003 0.00000 -0.00107 -0.00123 2.96478 D9 0.60558 0.00001 0.00000 -0.00595 -0.00588 0.59970 D10 -2.94971 -0.00006 0.00000 -0.00082 -0.00067 -2.95037 D11 -2.71475 0.00003 0.00000 0.00059 0.00053 -2.71422 D12 0.01316 -0.00004 0.00000 0.00572 0.00574 0.01890 D13 -2.68763 -0.00005 0.00000 -0.04351 -0.04379 -2.73141 D14 0.00929 -0.00002 0.00000 -0.03568 -0.03570 -0.02641 D15 0.00949 0.00000 0.00000 -0.04535 -0.04536 -0.03587 D16 2.70641 0.00003 0.00000 -0.03753 -0.03727 2.66914 D17 -1.91670 0.00002 0.00000 -0.01741 -0.01757 -1.93426 D18 1.04562 0.00004 0.00000 -0.01052 -0.01081 1.03481 D19 -0.93017 0.00003 0.00000 0.06300 0.06292 -0.86725 D20 -2.94241 0.00004 0.00000 0.06424 0.06429 -2.87812 D21 1.20247 0.00007 0.00000 0.06576 0.06576 1.26824 D22 1.07820 0.00002 0.00000 0.06143 0.06137 1.13956 D23 -0.93405 0.00004 0.00000 0.06267 0.06273 -0.87131 D24 -3.07235 0.00007 0.00000 0.06419 0.06421 -3.00814 D25 -3.05069 0.00007 0.00000 0.06125 0.06123 -2.98946 D26 1.22025 0.00008 0.00000 0.06249 0.06260 1.28285 D27 -0.91805 0.00012 0.00000 0.06401 0.06407 -0.85398 D28 -1.04172 -0.00005 0.00000 -0.00098 -0.00076 -1.04248 D29 1.92114 -0.00003 0.00000 0.00556 0.00565 1.92679 D30 0.89275 0.00003 0.00000 0.05366 0.05360 0.94636 D31 -1.24455 0.00003 0.00000 0.04990 0.04984 -1.19471 D32 3.02640 0.00004 0.00000 0.05067 0.05068 3.07709 D33 -1.22820 0.00003 0.00000 0.05500 0.05497 -1.17323 D34 2.91768 0.00002 0.00000 0.05123 0.05121 2.96889 D35 0.90545 0.00004 0.00000 0.05201 0.05205 0.95750 D36 3.04741 0.00000 0.00000 0.05304 0.05301 3.10042 D37 0.91010 -0.00001 0.00000 0.04927 0.04925 0.95935 D38 -1.10213 0.00001 0.00000 0.05005 0.05009 -1.05204 D39 0.01436 0.00006 0.00000 -0.06658 -0.06657 -0.05222 D40 1.81174 0.00000 0.00000 -0.06078 -0.06098 1.75077 D41 -1.77452 0.00003 0.00000 -0.05295 -0.05289 -1.82741 D42 1.79817 0.00001 0.00000 -0.04931 -0.04938 1.74879 D43 -1.78790 0.00006 0.00000 -0.05116 -0.05095 -1.83885 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.124876 0.001800 NO RMS Displacement 0.031031 0.001200 NO Predicted change in Energy=-3.398841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200288 0.853379 1.205207 2 1 0 0.620793 -0.056183 1.660975 3 1 0 0.000644 1.671766 1.911600 4 6 0 -0.472682 0.807446 -0.001956 5 1 0 -1.221614 1.580599 -0.237669 6 6 0 -0.087427 -0.071455 -1.016015 7 1 0 -0.550556 0.037565 -2.009143 8 6 0 0.984156 -0.921644 -0.853869 9 1 0 1.218780 -1.363163 0.126211 10 1 0 1.383229 -1.472528 -1.715782 11 6 0 2.141516 1.349819 0.523858 12 1 0 2.555149 1.183397 1.530047 13 1 0 1.807654 2.377313 0.318712 14 6 0 2.508089 0.515208 -0.517919 15 1 0 2.434769 0.865309 -1.557893 16 1 0 3.230263 -0.297021 -0.346009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100842 0.000000 3 H 1.099366 1.852891 0.000000 4 C 1.382838 2.169535 2.152390 0.000000 5 H 2.152335 3.111008 2.474184 1.101919 0.000000 6 C 2.423206 2.769131 3.408446 1.396139 2.149764 7 H 3.400201 3.853649 4.283300 2.151181 2.443234 8 C 2.829302 2.684305 3.916744 2.416171 3.392100 9 H 2.667324 2.102685 3.725891 2.754817 3.841051 10 H 3.916806 3.740298 4.995600 3.402923 4.276869 11 C 2.116378 2.362726 2.571539 2.721155 3.455985 12 H 2.399959 2.301181 2.628608 3.414108 4.188858 13 H 2.385764 3.021955 2.510055 2.786977 3.181317 14 C 2.899908 2.938699 3.677971 3.039180 3.888995 15 H 3.553557 3.807987 4.314246 3.298114 3.952691 16 H 3.593110 3.300806 4.404924 3.879435 4.832846 6 7 8 9 10 6 C 0.000000 7 H 1.101216 0.000000 8 C 1.377463 2.147110 0.000000 9 H 2.163185 3.106820 1.100248 0.000000 10 H 2.148373 2.471025 1.098010 1.852550 0.000000 11 C 3.059317 3.922418 2.897785 2.893067 3.681933 12 H 3.878182 4.846050 3.547150 3.200251 4.354623 13 H 3.371838 4.056413 3.596694 3.791437 4.374994 14 C 2.707208 3.436161 2.121267 2.367593 2.579007 15 H 2.744564 3.130648 2.406891 3.046461 2.568296 16 H 3.392176 4.143978 2.386016 2.325019 2.582562 11 12 13 14 15 11 C 0.000000 12 H 1.100547 0.000000 13 H 1.099679 1.857826 0.000000 14 C 1.384287 2.154729 2.158239 0.000000 15 H 2.157414 3.106613 2.490196 1.099769 0.000000 16 H 2.157341 2.483345 3.101247 1.100366 1.858086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.325495 1.433324 0.498963 2 1 0 -0.050480 1.073601 1.502366 3 1 0 -0.170375 2.509673 0.337665 4 6 0 -1.226564 0.742543 -0.290427 5 1 0 -1.799751 1.281623 -1.061839 6 6 0 -1.284550 -0.652327 -0.277052 7 1 0 -1.904739 -1.159181 -1.032789 8 6 0 -0.439411 -1.393612 0.518963 9 1 0 -0.118522 -1.027980 1.505821 10 1 0 -0.373628 -2.481557 0.386009 11 6 0 1.491727 0.632083 -0.232319 12 1 0 2.053919 1.128820 0.572910 13 1 0 1.379547 1.218380 -1.155880 14 6 0 1.420896 -0.749840 -0.271349 15 1 0 1.218412 -1.265737 -1.221266 16 1 0 1.945995 -1.350668 0.486333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3826661 3.8564052 2.4506911 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0153716729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.731994 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.440D-01 DiagD=T ESCF= 19.950054 Diff=-0.808D+02 RMSDP= 0.455D-01. It= 3 PL= 0.246D-01 DiagD=F ESCF= 6.010412 Diff=-0.139D+02 RMSDP= 0.423D-01. It= 4 PL= 0.639D-02 DiagD=F ESCF= -0.942103 Diff=-0.695D+01 RMSDP= 0.715D-02. It= 5 PL= 0.500D-02 DiagD=F ESCF= 3.116552 Diff= 0.406D+01 RMSDP= 0.335D-02. It= 6 PL= 0.173D-02 DiagD=F ESCF= 3.052804 Diff=-0.637D-01 RMSDP= 0.175D-02. It= 7 PL= 0.496D-03 DiagD=F ESCF= 3.039287 Diff=-0.135D-01 RMSDP= 0.563D-03. It= 8 PL= 0.184D-03 DiagD=F ESCF= 3.041543 Diff= 0.226D-02 RMSDP= 0.381D-03. It= 9 PL= 0.125D-03 DiagD=F ESCF= 3.040864 Diff=-0.678D-03 RMSDP= 0.696D-03. It= 10 PL= 0.691D-04 DiagD=F ESCF= 3.039340 Diff=-0.152D-02 RMSDP= 0.131D-03. It= 11 PL= 0.304D-04 DiagD=F ESCF= 3.040094 Diff= 0.754D-03 RMSDP= 0.709D-04. It= 12 PL= 0.183D-04 DiagD=F ESCF= 3.040070 Diff=-0.243D-04 RMSDP= 0.113D-03. It= 13 PL= 0.151D-04 DiagD=F ESCF= 3.040027 Diff=-0.425D-04 RMSDP= 0.269D-04. 4-point extrapolation. It= 14 PL= 0.609D-05 DiagD=F ESCF= 3.040044 Diff= 0.166D-04 RMSDP= 0.166D-04. It= 15 PL= 0.714D-05 DiagD=F ESCF= 3.040044 Diff= 0.191D-06 RMSDP= 0.670D-04. It= 16 PL= 0.329D-05 DiagD=F ESCF= 3.040030 Diff=-0.145D-04 RMSDP= 0.437D-05. It= 17 PL= 0.688D-05 DiagD=F ESCF= 3.040041 Diff= 0.119D-04 RMSDP= 0.668D-05. It= 18 PL= 0.240D-05 DiagD=F ESCF= 3.040041 Diff=-0.196D-06 RMSDP= 0.837D-05. It= 19 PL= 0.116D-05 DiagD=F ESCF= 3.040041 Diff=-0.242D-06 RMSDP= 0.272D-05. It= 20 PL= 0.682D-06 DiagD=F ESCF= 3.040041 Diff= 0.574D-07 RMSDP= 0.174D-05. 3-point extrapolation. It= 21 PL= 0.466D-06 DiagD=F ESCF= 3.040041 Diff=-0.143D-07 RMSDP= 0.371D-05. It= 22 PL= 0.181D-05 DiagD=F ESCF= 3.040041 Diff=-0.120D-07 RMSDP= 0.190D-05. It= 23 PL= 0.693D-06 DiagD=F ESCF= 3.040041 Diff= 0.229D-07 RMSDP= 0.166D-05. It= 24 PL= 0.446D-06 DiagD=F ESCF= 3.040041 Diff=-0.127D-07 RMSDP= 0.374D-05. It= 25 PL= 0.345D-06 DiagD=F ESCF= 3.040041 Diff=-0.414D-07 RMSDP= 0.440D-06. It= 26 PL= 0.197D-06 DiagD=F ESCF= 3.040041 Diff= 0.260D-07 RMSDP= 0.180D-06. It= 27 PL= 0.575D-07 DiagD=F ESCF= 3.040041 Diff=-0.170D-09 RMSDP= 0.194D-06. It= 28 PL= 0.416D-07 DiagD=F ESCF= 3.040041 Diff=-0.150D-09 RMSDP= 0.738D-07. Energy= 0.111721637221 NIter= 29. Dipole moment= 0.212074 -0.011175 0.050128 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000458981 -0.000072482 -0.000474876 2 1 -0.000086319 -0.000056078 -0.000257493 3 1 -0.000011106 -0.000306998 -0.000002474 4 6 -0.000720531 0.001163966 0.001957969 5 1 0.000201531 0.000281895 0.000072832 6 6 -0.003352974 0.001920367 -0.000785359 7 1 -0.000203437 0.000448888 -0.000581711 8 6 0.003785883 -0.002886508 0.000626205 9 1 0.000288345 -0.000378393 0.000356244 10 1 0.000406999 -0.000521139 -0.000406132 11 6 0.000341913 -0.000753139 -0.001440488 12 1 -0.000005211 0.000113301 -0.000227774 13 1 0.000190100 -0.000079175 -0.000397986 14 6 -0.000517088 0.000696056 0.001074674 15 1 0.000316084 0.000297157 0.000332078 16 1 -0.000175208 0.000132284 0.000154289 ------------------------------------------------------------------- Cartesian Forces: Max 0.003785883 RMS 0.001039715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005180469 RMS 0.000649044 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.09568 0.00114 0.00769 0.01234 0.01678 Eigenvalues --- 0.02065 0.02203 0.02329 0.03500 0.03929 Eigenvalues --- 0.04669 0.04836 0.05156 0.05825 0.06422 Eigenvalues --- 0.06966 0.07548 0.07994 0.08320 0.08544 Eigenvalues --- 0.08708 0.09094 0.09614 0.12938 0.15782 Eigenvalues --- 0.15845 0.17339 0.19955 0.30744 0.31132 Eigenvalues --- 0.32547 0.32684 0.32723 0.32849 0.33525 Eigenvalues --- 0.33705 0.34106 0.34210 0.41648 0.48142 Eigenvalues --- 0.56893 0.661431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01644 0.00109 -0.08383 0.41218 0.09099 R6 R7 R8 R9 R10 1 0.08363 0.00931 0.13315 0.01825 0.00621 R11 R12 R13 R14 R15 1 -0.10393 -0.01920 -0.00474 0.50261 0.12762 R16 R17 R18 R19 R20 1 0.11822 -0.00174 -0.00907 -0.07441 -0.00976 R21 A1 A2 A3 A4 1 -0.00352 0.00826 0.03906 0.03029 -0.00294 A5 A6 A7 A8 A9 1 0.03503 -0.03044 -0.02881 0.03844 -0.00815 A10 A11 A12 A13 A14 1 0.04233 0.03312 0.01366 -0.01318 0.04124 A15 A16 A17 A18 A19 1 0.05397 0.05645 0.05067 -0.00807 -0.14697 A20 A21 A22 A23 A24 1 -0.02993 -0.02034 -0.03734 -0.17092 -0.02285 A25 A26 A27 A28 A29 1 -0.04524 -0.14679 -0.00862 -0.00140 -0.17193 A30 D1 D2 D3 D4 1 -0.07281 0.19397 0.20216 -0.02340 -0.01521 D5 D6 D7 D8 D9 1 -0.00725 0.00167 0.00336 0.01229 -0.21328 D10 D11 D12 D13 D14 1 0.04442 -0.20616 0.05154 -0.22619 0.03077 D15 D16 D17 D18 D19 1 -0.02047 0.23649 0.01485 0.02304 0.00838 D20 D21 D22 D23 D24 1 0.02440 0.03130 -0.01653 -0.00052 0.00639 D25 D26 D27 D28 D29 1 -0.00153 0.01449 0.02139 0.00410 0.01122 D30 D31 D32 D33 D34 1 -0.02543 -0.01153 -0.00139 -0.03571 -0.02180 D35 D36 D37 D38 D39 1 -0.01167 -0.01069 0.00322 0.01335 0.00499 D40 D41 D42 D43 1 -0.18439 0.07258 -0.03681 0.16891 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00991 -0.01644 -0.00023 -0.09568 2 R2 0.00792 0.00109 0.00024 0.00114 3 R3 0.05497 -0.08383 -0.00021 0.00769 4 R4 -0.22355 0.41218 0.00071 0.01234 5 R5 0.14306 0.09099 0.00021 0.01678 6 R6 0.17209 0.08363 0.00007 0.02065 7 R7 -0.00268 0.00931 -0.00007 0.02203 8 R8 -0.04158 0.13315 0.00007 0.02329 9 R9 0.32069 0.01825 0.00004 0.03500 10 R10 -0.00278 0.00621 0.00001 0.03929 11 R11 0.05296 -0.10393 -0.00012 0.04669 12 R12 0.01045 -0.01920 0.00004 0.04836 13 R13 0.00772 -0.00474 -0.00002 0.05156 14 R14 -0.20814 0.50261 -0.00005 0.05825 15 R15 0.08101 0.12762 0.00000 0.06422 16 R16 0.15189 0.11822 -0.00002 0.06966 17 R17 0.02107 -0.00174 -0.00014 0.07548 18 R18 0.02368 -0.00907 -0.00021 0.07994 19 R19 0.05446 -0.07441 -0.00001 0.08320 20 R20 0.02270 -0.00976 -0.00001 0.08544 21 R21 0.02104 -0.00352 0.00018 0.08708 22 A1 0.00121 0.00826 0.00007 0.09094 23 A2 -0.05079 0.03906 -0.00008 0.09614 24 A3 -0.03123 0.03029 0.00021 0.12938 25 A4 -0.01270 -0.00294 0.00030 0.15782 26 A5 -0.01305 0.03503 0.00004 0.15845 27 A6 0.02429 -0.03044 -0.00019 0.17339 28 A7 0.02557 -0.02881 0.00061 0.19955 29 A8 -0.01569 0.03844 -0.00025 0.30744 30 A9 -0.01121 -0.00815 0.00006 0.31132 31 A10 -0.04288 0.04233 -0.00012 0.32547 32 A11 -0.02884 0.03312 0.00026 0.32684 33 A12 -0.00676 0.01366 -0.00025 0.32723 34 A13 -0.03669 -0.01318 -0.00020 0.32849 35 A14 -0.02609 0.04124 0.00029 0.33525 36 A15 -0.02387 0.05397 0.00015 0.33705 37 A16 -0.03507 0.05645 0.00001 0.34106 38 A17 -0.02057 0.05067 0.00003 0.34210 39 A18 -0.02880 -0.00807 0.00138 0.41648 40 A19 0.19620 -0.14697 0.00588 0.48142 41 A20 -0.05037 -0.02993 -0.00011 0.56893 42 A21 0.05794 -0.02034 0.00114 0.66143 43 A22 0.04841 -0.03734 0.000001000.00000 44 A23 0.17803 -0.17092 0.000001000.00000 45 A24 -0.02342 -0.02285 0.000001000.00000 46 A25 0.04155 -0.04524 0.000001000.00000 47 A26 0.17929 -0.14679 0.000001000.00000 48 A27 -0.01727 -0.00862 0.000001000.00000 49 A28 0.02948 -0.00140 0.000001000.00000 50 A29 0.13948 -0.17193 0.000001000.00000 51 A30 0.03171 -0.07281 0.000001000.00000 52 D1 -0.27980 0.19397 0.000001000.00000 53 D2 -0.28734 0.20216 0.000001000.00000 54 D3 -0.05576 -0.02340 0.000001000.00000 55 D4 -0.06330 -0.01521 0.000001000.00000 56 D5 0.01054 -0.00725 0.000001000.00000 57 D6 0.00059 0.00167 0.000001000.00000 58 D7 -0.00039 0.00336 0.000001000.00000 59 D8 -0.01034 0.01229 0.000001000.00000 60 D9 0.28768 -0.21328 0.000001000.00000 61 D10 0.06196 0.04442 0.000001000.00000 62 D11 0.28114 -0.20616 0.000001000.00000 63 D12 0.05542 0.05154 0.000001000.00000 64 D13 0.22618 -0.22619 0.000001000.00000 65 D14 -0.00158 0.03077 0.000001000.00000 66 D15 -0.00375 -0.02047 0.000001000.00000 67 D16 -0.23151 0.23649 0.000001000.00000 68 D17 -0.02116 0.01485 0.000001000.00000 69 D18 -0.02870 0.02304 0.000001000.00000 70 D19 0.00249 0.00838 0.000001000.00000 71 D20 0.03583 0.02440 0.000001000.00000 72 D21 -0.01196 0.03130 0.000001000.00000 73 D22 0.04204 -0.01653 0.000001000.00000 74 D23 0.07538 -0.00052 0.000001000.00000 75 D24 0.02759 0.00639 0.000001000.00000 76 D25 0.01185 -0.00153 0.000001000.00000 77 D26 0.04520 0.01449 0.000001000.00000 78 D27 -0.00260 0.02139 0.000001000.00000 79 D28 0.05513 0.00410 0.000001000.00000 80 D29 0.04858 0.01122 0.000001000.00000 81 D30 -0.03655 -0.02543 0.000001000.00000 82 D31 -0.06666 -0.01153 0.000001000.00000 83 D32 -0.03904 -0.00139 0.000001000.00000 84 D33 -0.02777 -0.03571 0.000001000.00000 85 D34 -0.05788 -0.02180 0.000001000.00000 86 D35 -0.03026 -0.01167 0.000001000.00000 87 D36 -0.05805 -0.01069 0.000001000.00000 88 D37 -0.08816 0.00322 0.000001000.00000 89 D38 -0.06054 0.01335 0.000001000.00000 90 D39 0.02040 0.00499 0.000001000.00000 91 D40 0.19877 -0.18439 0.000001000.00000 92 D41 -0.02899 0.07258 0.000001000.00000 93 D42 0.04781 -0.03681 0.000001000.00000 94 D43 -0.18212 0.16891 0.000001000.00000 RFO step: Lambda0=5.531048274D-07 Lambda=-1.77828244D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02023853 RMS(Int)= 0.00028210 Iteration 2 RMS(Cart)= 0.00028377 RMS(Int)= 0.00007295 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08029 -0.00010 0.00000 -0.00027 -0.00025 2.08004 R2 2.07750 -0.00023 0.00000 -0.00099 -0.00099 2.07651 R3 2.61319 -0.00078 0.00000 -0.00226 -0.00222 2.61096 R4 3.99937 0.00061 0.00000 0.00815 0.00809 4.00746 R5 4.50844 0.00012 0.00000 0.02817 0.02828 4.53672 R6 4.46491 0.00002 0.00000 0.01177 0.01173 4.47663 R7 2.08233 0.00005 0.00000 -0.00014 -0.00014 2.08218 R8 2.63832 0.00139 0.00000 0.00290 0.00294 2.64126 R9 5.26662 -0.00025 0.00000 -0.03503 -0.03508 5.23154 R10 2.08100 0.00065 0.00000 0.00124 0.00124 2.08224 R11 2.60303 0.00518 0.00000 0.00903 0.00906 2.61209 R12 2.07917 0.00046 0.00000 0.00108 0.00109 2.08025 R13 2.07494 0.00073 0.00000 0.00175 0.00175 2.07669 R14 4.00861 -0.00020 0.00000 -0.00474 -0.00478 4.00383 R15 4.54837 0.00019 0.00000 -0.00449 -0.00441 4.54396 R16 4.47410 0.00016 0.00000 0.00323 0.00322 4.47732 R17 2.07973 -0.00023 0.00000 -0.00076 -0.00076 2.07897 R18 2.07809 -0.00005 0.00000 -0.00020 -0.00024 2.07785 R19 2.61592 -0.00165 0.00000 -0.00315 -0.00319 2.61273 R20 2.07826 -0.00033 0.00000 -0.00032 -0.00036 2.07790 R21 2.07939 -0.00019 0.00000 -0.00033 -0.00033 2.07906 A1 2.00249 0.00006 0.00000 0.00007 0.00006 2.00255 A2 2.11750 0.00024 0.00000 -0.00101 -0.00102 2.11647 A3 2.09124 -0.00035 0.00000 0.00287 0.00290 2.09415 A4 2.08770 -0.00011 0.00000 0.00035 0.00038 2.08808 A5 2.11844 -0.00022 0.00000 -0.00319 -0.00326 2.11519 A6 2.06448 0.00028 0.00000 0.00186 0.00187 2.06636 A7 2.06765 -0.00007 0.00000 -0.00130 -0.00129 2.06637 A8 2.11498 -0.00038 0.00000 -0.00023 -0.00029 2.11469 A9 2.08798 0.00040 0.00000 0.00047 0.00048 2.08846 A10 2.11581 -0.00002 0.00000 0.00003 0.00002 2.11583 A11 2.09440 0.00034 0.00000 0.00044 0.00047 2.09487 A12 2.00469 -0.00021 0.00000 -0.00230 -0.00231 2.00238 A13 2.01081 0.00012 0.00000 0.00125 0.00126 2.01207 A14 2.09134 -0.00039 0.00000 0.00272 0.00271 2.09405 A15 2.09826 0.00012 0.00000 -0.00343 -0.00339 2.09487 A16 2.09679 -0.00028 0.00000 -0.00266 -0.00263 2.09416 A17 2.09585 0.00004 0.00000 -0.00131 -0.00131 2.09454 A18 2.01138 0.00013 0.00000 0.00038 0.00035 2.01174 A19 1.54752 -0.00025 0.00000 0.00251 0.00251 1.55004 A20 1.77094 0.00017 0.00000 0.00316 0.00328 1.77423 A21 1.74481 0.00024 0.00000 -0.01016 -0.01030 1.73450 A22 1.73093 -0.00063 0.00000 0.00169 0.00156 1.73249 A23 1.54834 0.00007 0.00000 0.00373 0.00375 1.55208 A24 1.77527 0.00026 0.00000 -0.00085 -0.00077 1.77450 A25 1.58573 0.00001 0.00000 -0.01075 -0.01058 1.57515 A26 1.57155 -0.00021 0.00000 0.01141 0.01153 1.58308 A27 1.92171 0.00055 0.00000 -0.00162 -0.00199 1.91971 A28 1.91488 0.00045 0.00000 0.00335 0.00307 1.91795 A29 1.58877 0.00028 0.00000 -0.00007 0.00001 1.58878 A30 1.56705 -0.00048 0.00000 0.00545 0.00557 1.57262 D1 2.69872 0.00003 0.00000 0.01721 0.01721 2.71593 D2 -0.61540 -0.00028 0.00000 0.01073 0.01067 -0.60472 D3 -0.02353 0.00015 0.00000 0.01179 0.01176 -0.01177 D4 2.94553 -0.00016 0.00000 0.00531 0.00523 2.95076 D5 -2.97774 0.00026 0.00000 0.01238 0.01240 -2.96533 D6 -0.00651 0.00001 0.00000 0.00528 0.00526 -0.00125 D7 -0.00645 -0.00008 0.00000 0.00584 0.00581 -0.00063 D8 2.96478 -0.00034 0.00000 -0.00125 -0.00133 2.96344 D9 0.59970 -0.00003 0.00000 0.00297 0.00300 0.60269 D10 -2.95037 0.00025 0.00000 -0.00277 -0.00270 -2.95308 D11 -2.71422 -0.00033 0.00000 -0.00438 -0.00441 -2.71863 D12 0.01890 -0.00005 0.00000 -0.01011 -0.01011 0.00879 D13 -2.73141 0.00026 0.00000 0.02947 0.02935 -2.70206 D14 -0.02641 0.00003 0.00000 0.02019 0.02018 -0.00623 D15 -0.03587 -0.00008 0.00000 0.03115 0.03115 -0.00472 D16 2.66914 -0.00032 0.00000 0.02187 0.02198 2.69112 D17 -1.93426 -0.00007 0.00000 0.01364 0.01356 -1.92070 D18 1.03481 -0.00038 0.00000 0.00715 0.00702 1.04183 D19 -0.86725 -0.00013 0.00000 -0.04147 -0.04151 -0.90875 D20 -2.87812 -0.00024 0.00000 -0.04283 -0.04280 -2.92092 D21 1.26824 -0.00041 0.00000 -0.04366 -0.04366 1.22458 D22 1.13956 -0.00011 0.00000 -0.04064 -0.04067 1.09889 D23 -0.87131 -0.00022 0.00000 -0.04200 -0.04196 -0.91328 D24 -3.00814 -0.00039 0.00000 -0.04283 -0.04282 -3.05096 D25 -2.98946 -0.00035 0.00000 -0.04010 -0.04012 -3.02958 D26 1.28285 -0.00046 0.00000 -0.04146 -0.04141 1.24144 D27 -0.85398 -0.00063 0.00000 -0.04230 -0.04227 -0.89625 D28 -1.04248 0.00028 0.00000 -0.00251 -0.00242 -1.04490 D29 1.92679 -0.00003 0.00000 -0.00985 -0.00983 1.91696 D30 0.94636 -0.00021 0.00000 -0.03247 -0.03249 0.91387 D31 -1.19471 -0.00014 0.00000 -0.03038 -0.03040 -1.22511 D32 3.07709 -0.00026 0.00000 -0.03086 -0.03086 3.04623 D33 -1.17323 -0.00015 0.00000 -0.03328 -0.03329 -1.20652 D34 2.96889 -0.00008 0.00000 -0.03119 -0.03120 2.93769 D35 0.95750 -0.00021 0.00000 -0.03167 -0.03166 0.92584 D36 3.10042 0.00002 0.00000 -0.03168 -0.03169 3.06872 D37 0.95935 0.00010 0.00000 -0.02959 -0.02960 0.92975 D38 -1.05204 -0.00003 0.00000 -0.03007 -0.03006 -1.08210 D39 -0.05222 -0.00044 0.00000 0.04187 0.04187 -0.01034 D40 1.75077 0.00008 0.00000 0.04272 0.04264 1.79341 D41 -1.82741 -0.00016 0.00000 0.03345 0.03347 -1.79394 D42 1.74879 -0.00026 0.00000 0.02861 0.02858 1.77737 D43 -1.83885 -0.00060 0.00000 0.03030 0.03038 -1.80847 Item Value Threshold Converged? Maximum Force 0.005180 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.085148 0.001800 NO RMS Displacement 0.020256 0.001200 NO Predicted change in Energy=-9.205287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201692 0.841945 1.212053 2 1 0 0.631762 -0.071156 1.651195 3 1 0 0.003269 1.648681 1.931260 4 6 0 -0.474855 0.808548 0.007828 5 1 0 -1.219999 1.587502 -0.220315 6 6 0 -0.089467 -0.062515 -1.015049 7 1 0 -0.546128 0.062978 -2.009955 8 6 0 0.983157 -0.920100 -0.857996 9 1 0 1.212765 -1.374020 0.118246 10 1 0 1.381829 -1.466442 -1.724157 11 6 0 2.133887 1.360670 0.508684 12 1 0 2.543855 1.225231 1.520562 13 1 0 1.789971 2.378264 0.273654 14 6 0 2.511478 0.505427 -0.509924 15 1 0 2.463613 0.841503 -1.555790 16 1 0 3.226225 -0.306709 -0.309940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100708 0.000000 3 H 1.098841 1.852371 0.000000 4 C 1.381662 2.167749 2.152676 0.000000 5 H 2.151451 3.111706 2.475763 1.101843 0.000000 6 C 2.421323 2.762083 3.408449 1.397696 2.152269 7 H 3.398141 3.848303 4.283628 2.152302 2.445626 8 C 2.828532 2.672120 3.916473 2.421503 3.398323 9 H 2.670053 2.094028 3.726476 2.761134 3.847541 10 H 3.916977 3.728595 4.996648 3.409198 4.284580 11 C 2.120656 2.368932 2.578024 2.713159 3.439687 12 H 2.393285 2.313824 2.608172 3.402146 4.162751 13 H 2.400729 3.039527 2.544063 2.768413 3.151068 14 C 2.900614 2.921680 3.682054 3.046003 3.895983 15 H 3.574527 3.804389 4.343310 3.328751 3.988609 16 H 3.575426 3.260794 4.385655 3.878501 4.833733 6 7 8 9 10 6 C 0.000000 7 H 1.101874 0.000000 8 C 1.382258 2.152247 0.000000 9 H 2.167996 3.112540 1.100823 0.000000 10 H 2.153731 2.477464 1.098938 1.852450 0.000000 11 C 3.048035 3.900004 2.897224 2.911948 3.680181 12 H 3.875822 4.833568 3.563111 3.239506 4.373055 13 H 3.339228 4.004095 3.579216 3.799600 4.351965 14 C 2.709727 3.434357 2.118736 2.369298 2.576574 15 H 2.761859 3.141800 2.404560 3.045580 2.554450 16 H 3.398620 4.154199 2.389135 2.318732 2.597457 11 12 13 14 15 11 C 0.000000 12 H 1.100144 0.000000 13 H 1.099552 1.858119 0.000000 14 C 1.382598 2.154540 2.154550 0.000000 15 H 2.154136 3.101230 2.482396 1.099579 0.000000 16 H 2.154878 2.482581 3.100401 1.100191 1.857985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.392516 -1.413393 0.510469 2 1 0 0.097394 -1.050365 1.506798 3 1 0 0.286776 -2.497577 0.366188 4 6 0 1.258897 -0.691759 -0.288042 5 1 0 1.848981 -1.211218 -1.060064 6 6 0 1.251203 0.705914 -0.285773 7 1 0 1.836021 1.234370 -1.055740 8 6 0 0.375306 1.415084 0.514553 9 1 0 0.082014 1.043606 1.508432 10 1 0 0.258496 2.498982 0.376042 11 6 0 -1.453967 -0.698076 -0.248483 12 1 0 -1.994710 -1.245413 0.537860 13 1 0 -1.299327 -1.252718 -1.185218 14 6 0 -1.458273 0.684497 -0.255691 15 1 0 -1.302560 1.229644 -1.197839 16 1 0 -2.007179 1.237082 0.521337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759707 3.8575754 2.4540350 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9979376554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.778050 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.450D-01 DiagD=T ESCF= 19.968788 Diff=-0.808D+02 RMSDP= 0.456D-01. It= 3 PL= 0.243D-01 DiagD=F ESCF= 6.012037 Diff=-0.140D+02 RMSDP= 0.425D-01. It= 4 PL= 0.620D-02 DiagD=F ESCF= -0.983669 Diff=-0.700D+01 RMSDP= 0.720D-02. It= 5 PL= 0.503D-02 DiagD=F ESCF= 3.115233 Diff= 0.410D+01 RMSDP= 0.338D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050325 Diff=-0.649D-01 RMSDP= 0.176D-02. It= 7 PL= 0.492D-03 DiagD=F ESCF= 3.036672 Diff=-0.137D-01 RMSDP= 0.557D-03. It= 8 PL= 0.183D-03 DiagD=F ESCF= 3.039031 Diff= 0.236D-02 RMSDP= 0.376D-03. It= 9 PL= 0.121D-03 DiagD=F ESCF= 3.038372 Diff=-0.660D-03 RMSDP= 0.678D-03. It= 10 PL= 0.683D-04 DiagD=F ESCF= 3.036920 Diff=-0.145D-02 RMSDP= 0.131D-03. It= 11 PL= 0.298D-04 DiagD=F ESCF= 3.037627 Diff= 0.707D-03 RMSDP= 0.712D-04. It= 12 PL= 0.186D-04 DiagD=F ESCF= 3.037602 Diff=-0.245D-04 RMSDP= 0.115D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037559 Diff=-0.439D-04 RMSDP= 0.268D-04. 4-point extrapolation. It= 14 PL= 0.593D-05 DiagD=F ESCF= 3.037576 Diff= 0.176D-04 RMSDP= 0.163D-04. It= 15 PL= 0.645D-05 DiagD=F ESCF= 3.037577 Diff= 0.450D-06 RMSDP= 0.635D-04. It= 16 PL= 0.301D-05 DiagD=F ESCF= 3.037563 Diff=-0.135D-04 RMSDP= 0.377D-05. It= 17 PL= 0.632D-05 DiagD=F ESCF= 3.037574 Diff= 0.106D-04 RMSDP= 0.601D-05. It= 18 PL= 0.216D-05 DiagD=F ESCF= 3.037574 Diff=-0.158D-06 RMSDP= 0.738D-05. It= 19 PL= 0.998D-06 DiagD=F ESCF= 3.037573 Diff=-0.189D-06 RMSDP= 0.245D-05. It= 20 PL= 0.632D-06 DiagD=F ESCF= 3.037573 Diff= 0.425D-07 RMSDP= 0.157D-05. 3-point extrapolation. It= 21 PL= 0.434D-06 DiagD=F ESCF= 3.037573 Diff=-0.116D-07 RMSDP= 0.342D-05. It= 22 PL= 0.164D-05 DiagD=F ESCF= 3.037573 Diff=-0.923D-08 RMSDP= 0.170D-05. It= 23 PL= 0.605D-06 DiagD=F ESCF= 3.037573 Diff= 0.178D-07 RMSDP= 0.149D-05. It= 24 PL= 0.388D-06 DiagD=F ESCF= 3.037573 Diff=-0.102D-07 RMSDP= 0.335D-05. It= 25 PL= 0.304D-06 DiagD=F ESCF= 3.037573 Diff=-0.331D-07 RMSDP= 0.394D-06. It= 26 PL= 0.162D-06 DiagD=F ESCF= 3.037573 Diff= 0.208D-07 RMSDP= 0.161D-06. It= 27 PL= 0.520D-07 DiagD=F ESCF= 3.037573 Diff=-0.122D-09 RMSDP= 0.177D-06. It= 28 PL= 0.257D-07 DiagD=F ESCF= 3.037573 Diff=-0.130D-09 RMSDP= 0.647D-07. Energy= 0.111630955163 NIter= 29. Dipole moment= -0.214448 0.000056 0.049902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109563 -0.000060531 0.000107871 2 1 0.000037138 -0.000008049 -0.000020219 3 1 0.000033255 0.000023596 0.000026606 4 6 0.000055874 -0.000096513 -0.000159683 5 1 0.000005700 -0.000008751 -0.000025706 6 6 0.000359785 -0.000239708 0.000118355 7 1 0.000028859 -0.000038644 0.000059732 8 6 -0.000511160 0.000235480 -0.000100158 9 1 0.000004430 0.000026915 -0.000046809 10 1 -0.000032047 0.000096603 0.000017803 11 6 0.000053060 0.000197098 0.000105611 12 1 -0.000024662 0.000014259 0.000044946 13 1 -0.000048469 0.000033406 -0.000010562 14 6 0.000195181 -0.000072649 -0.000079110 15 1 -0.000026470 -0.000041081 -0.000062478 16 1 -0.000020912 -0.000061431 0.000023800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511160 RMS 0.000123941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000555276 RMS 0.000071845 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.09317 0.00134 0.00811 0.01215 0.01680 Eigenvalues --- 0.02020 0.02201 0.02337 0.03393 0.03921 Eigenvalues --- 0.04635 0.04839 0.05136 0.05796 0.06389 Eigenvalues --- 0.06974 0.07529 0.07980 0.08316 0.08514 Eigenvalues --- 0.08696 0.09079 0.09598 0.12992 0.15763 Eigenvalues --- 0.15832 0.17244 0.19974 0.30723 0.31110 Eigenvalues --- 0.32531 0.32686 0.32719 0.32816 0.33528 Eigenvalues --- 0.33708 0.34106 0.34209 0.41808 0.49605 Eigenvalues --- 0.57011 0.665491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01688 0.00081 -0.08447 0.41378 0.10142 R6 R7 R8 R9 R10 1 0.09228 0.00930 0.13467 0.02036 0.00695 R11 R12 R13 R14 R15 1 -0.09814 -0.01840 -0.00394 0.50375 0.13782 R16 R17 R18 R19 R20 1 0.12616 -0.00195 -0.00908 -0.07762 -0.01022 R21 A1 A2 A3 A4 1 -0.00431 0.00825 0.03850 0.02894 -0.00382 A5 A6 A7 A8 A9 1 0.03513 -0.02968 -0.02951 0.03732 -0.00668 A10 A11 A12 A13 A14 1 0.04141 0.03640 0.01238 -0.01347 0.04205 A15 A16 A17 A18 A19 1 0.05229 0.05544 0.05259 -0.00811 -0.14321 A20 A21 A22 A23 A24 1 -0.02879 -0.02260 -0.04189 -0.16758 -0.02160 A25 A26 A27 A28 A29 1 -0.04754 -0.14284 -0.00812 -0.00067 -0.16681 A30 D1 D2 D3 D4 1 -0.07587 0.19352 0.20107 -0.02180 -0.01425 D5 D6 D7 D8 D9 1 -0.00448 0.00188 0.00546 0.01182 -0.21490 D10 D11 D12 D13 D14 1 0.04213 -0.21066 0.04637 -0.22351 0.02895 D15 D16 D17 D18 D19 1 -0.02010 0.23236 0.01737 0.02491 0.00627 D20 D21 D22 D23 D24 1 0.02201 0.02961 -0.01861 -0.00288 0.00473 D25 D26 D27 D28 D29 1 -0.00519 0.01054 0.01815 0.00152 0.00575 D30 D31 D32 D33 D34 1 -0.02441 -0.01131 0.00013 -0.03309 -0.01999 D35 D36 D37 D38 D39 1 -0.00855 -0.00738 0.00572 0.01716 0.00344 D40 D41 D42 D43 1 -0.17927 0.07319 -0.04080 0.16261 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00977 -0.01688 0.00014 -0.09317 2 R2 0.00784 0.00081 0.00008 0.00134 3 R3 0.05448 -0.08447 0.00003 0.00811 4 R4 -0.22270 0.41378 -0.00002 0.01215 5 R5 0.14494 0.10142 -0.00002 0.01680 6 R6 0.17359 0.09228 -0.00003 0.02020 7 R7 -0.00269 0.00930 0.00000 0.02201 8 R8 -0.04109 0.13467 -0.00001 0.02337 9 R9 0.31882 0.02036 -0.00002 0.03393 10 R10 -0.00269 0.00695 -0.00001 0.03921 11 R11 0.05398 -0.09814 0.00001 0.04635 12 R12 0.01063 -0.01840 -0.00001 0.04839 13 R13 0.00785 -0.00394 0.00002 0.05136 14 R14 -0.20854 0.50375 0.00001 0.05796 15 R15 0.08095 0.13782 -0.00002 0.06389 16 R16 0.15225 0.12616 0.00003 0.06974 17 R17 0.02102 -0.00195 0.00000 0.07529 18 R18 0.02389 -0.00908 0.00000 0.07980 19 R19 0.05394 -0.07762 0.00000 0.08316 20 R20 0.02269 -0.01022 -0.00002 0.08514 21 R21 0.02102 -0.00431 -0.00001 0.08696 22 A1 0.00102 0.00825 -0.00001 0.09079 23 A2 -0.04963 0.03850 0.00001 0.09598 24 A3 -0.03075 0.02894 -0.00001 0.12992 25 A4 -0.01270 -0.00382 -0.00003 0.15763 26 A5 -0.01340 0.03513 0.00000 0.15832 27 A6 0.02451 -0.02968 0.00002 0.17244 28 A7 0.02526 -0.02951 -0.00005 0.19974 29 A8 -0.01546 0.03732 0.00002 0.30723 30 A9 -0.01128 -0.00668 -0.00001 0.31110 31 A10 -0.04350 0.04141 0.00003 0.32531 32 A11 -0.02897 0.03640 -0.00002 0.32686 33 A12 -0.00716 0.01238 0.00002 0.32719 34 A13 -0.03609 -0.01347 0.00003 0.32816 35 A14 -0.02556 0.04205 -0.00003 0.33528 36 A15 -0.02469 0.05229 -0.00001 0.33708 37 A16 -0.03574 0.05544 0.00001 0.34106 38 A17 -0.02128 0.05259 0.00001 0.34209 39 A18 -0.02964 -0.00811 -0.00014 0.41808 40 A19 0.19684 -0.14321 -0.00064 0.49605 41 A20 -0.05047 -0.02879 0.00007 0.57011 42 A21 0.05649 -0.02260 -0.00012 0.66549 43 A22 0.04815 -0.04189 0.000001000.00000 44 A23 0.17859 -0.16758 0.000001000.00000 45 A24 -0.02329 -0.02160 0.000001000.00000 46 A25 0.04027 -0.04754 0.000001000.00000 47 A26 0.18074 -0.14284 0.000001000.00000 48 A27 -0.01751 -0.00812 0.000001000.00000 49 A28 0.02931 -0.00067 0.000001000.00000 50 A29 0.13967 -0.16681 0.000001000.00000 51 A30 0.03272 -0.07587 0.000001000.00000 52 D1 -0.27827 0.19352 0.000001000.00000 53 D2 -0.28619 0.20107 0.000001000.00000 54 D3 -0.05476 -0.02180 0.000001000.00000 55 D4 -0.06267 -0.01425 0.000001000.00000 56 D5 0.01176 -0.00448 0.000001000.00000 57 D6 0.00121 0.00188 0.000001000.00000 58 D7 0.00028 0.00546 0.000001000.00000 59 D8 -0.01027 0.01182 0.000001000.00000 60 D9 0.28783 -0.21490 0.000001000.00000 61 D10 0.06182 0.04213 0.000001000.00000 62 D11 0.28079 -0.21066 0.000001000.00000 63 D12 0.05478 0.04637 0.000001000.00000 64 D13 0.22826 -0.22351 0.000001000.00000 65 D14 0.00015 0.02895 0.000001000.00000 66 D15 -0.00148 -0.02010 0.000001000.00000 67 D16 -0.22959 0.23236 0.000001000.00000 68 D17 -0.01965 0.01737 0.000001000.00000 69 D18 -0.02757 0.02491 0.000001000.00000 70 D19 -0.00131 0.00627 0.000001000.00000 71 D20 0.03224 0.02201 0.000001000.00000 72 D21 -0.01584 0.02961 0.000001000.00000 73 D22 0.03893 -0.01861 0.000001000.00000 74 D23 0.07248 -0.00288 0.000001000.00000 75 D24 0.02440 0.00473 0.000001000.00000 76 D25 0.00916 -0.00519 0.000001000.00000 77 D26 0.04271 0.01054 0.000001000.00000 78 D27 -0.00537 0.01815 0.000001000.00000 79 D28 0.05489 0.00152 0.000001000.00000 80 D29 0.04786 0.00575 0.000001000.00000 81 D30 -0.03873 -0.02441 0.000001000.00000 82 D31 -0.06863 -0.01131 0.000001000.00000 83 D32 -0.04112 0.00013 0.000001000.00000 84 D33 -0.03039 -0.03309 0.000001000.00000 85 D34 -0.06029 -0.01999 0.000001000.00000 86 D35 -0.03278 -0.00855 0.000001000.00000 87 D36 -0.06046 -0.00738 0.000001000.00000 88 D37 -0.09035 0.00572 0.000001000.00000 89 D38 -0.06285 0.01716 0.000001000.00000 90 D39 0.02420 0.00344 0.000001000.00000 91 D40 0.20213 -0.17927 0.000001000.00000 92 D41 -0.02599 0.07319 0.000001000.00000 93 D42 0.05033 -0.04080 0.000001000.00000 94 D43 -0.17941 0.16261 0.000001000.00000 RFO step: Lambda0=2.196132712D-07 Lambda=-5.60044730D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00593795 RMS(Int)= 0.00002430 Iteration 2 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08004 0.00001 0.00000 0.00013 0.00013 2.08017 R2 2.07651 0.00003 0.00000 0.00008 0.00008 2.07659 R3 2.61096 0.00006 0.00000 0.00054 0.00054 2.61151 R4 4.00746 -0.00001 0.00000 -0.00209 -0.00210 4.00536 R5 4.53672 0.00004 0.00000 0.00416 0.00417 4.54089 R6 4.47663 0.00001 0.00000 -0.00047 -0.00047 4.47616 R7 2.08218 0.00000 0.00000 -0.00003 -0.00003 2.08215 R8 2.64126 -0.00012 0.00000 -0.00065 -0.00064 2.64062 R9 5.23154 0.00003 0.00000 -0.00910 -0.00911 5.22244 R10 2.08224 -0.00007 0.00000 -0.00022 -0.00022 2.08202 R11 2.61209 -0.00056 0.00000 -0.00136 -0.00135 2.61074 R12 2.08025 -0.00005 0.00000 -0.00019 -0.00019 2.08007 R13 2.07669 -0.00007 0.00000 -0.00022 -0.00022 2.07647 R14 4.00383 0.00007 0.00000 -0.00029 -0.00030 4.00354 R15 4.54396 -0.00001 0.00000 -0.00589 -0.00589 4.53807 R16 4.47732 0.00000 0.00000 -0.00193 -0.00193 4.47539 R17 2.07897 0.00003 0.00000 0.00009 0.00009 2.07906 R18 2.07785 0.00002 0.00000 0.00016 0.00015 2.07801 R19 2.61273 0.00022 0.00000 0.00085 0.00085 2.61358 R20 2.07790 0.00005 0.00000 0.00016 0.00016 2.07806 R21 2.07906 0.00004 0.00000 0.00009 0.00009 2.07915 A1 2.00255 0.00000 0.00000 0.00006 0.00006 2.00261 A2 2.11647 -0.00003 0.00000 -0.00042 -0.00042 2.11605 A3 2.09415 0.00005 0.00000 0.00061 0.00061 2.09476 A4 2.08808 0.00001 0.00000 0.00028 0.00028 2.08836 A5 2.11519 0.00003 0.00000 -0.00026 -0.00027 2.11492 A6 2.06636 -0.00003 0.00000 -0.00002 -0.00001 2.06634 A7 2.06637 0.00000 0.00000 0.00007 0.00007 2.06643 A8 2.11469 0.00006 0.00000 0.00028 0.00028 2.11497 A9 2.08846 -0.00005 0.00000 -0.00031 -0.00031 2.08815 A10 2.11583 0.00000 0.00000 0.00020 0.00020 2.11603 A11 2.09487 -0.00003 0.00000 -0.00066 -0.00066 2.09421 A12 2.00238 0.00002 0.00000 0.00017 0.00017 2.00255 A13 2.01207 -0.00001 0.00000 -0.00001 -0.00002 2.01206 A14 2.09405 0.00005 0.00000 0.00056 0.00056 2.09461 A15 2.09487 -0.00001 0.00000 -0.00054 -0.00054 2.09433 A16 2.09416 0.00002 0.00000 0.00020 0.00020 2.09436 A17 2.09454 0.00001 0.00000 -0.00039 -0.00039 2.09415 A18 2.01174 -0.00001 0.00000 0.00006 0.00006 2.01180 A19 1.55004 0.00001 0.00000 0.00071 0.00071 1.55075 A20 1.77423 -0.00004 0.00000 0.00010 0.00010 1.77433 A21 1.73450 -0.00003 0.00000 -0.00142 -0.00143 1.73307 A22 1.73249 0.00007 0.00000 0.00200 0.00198 1.73447 A23 1.55208 -0.00002 0.00000 -0.00085 -0.00085 1.55123 A24 1.77450 -0.00005 0.00000 -0.00048 -0.00047 1.77402 A25 1.57515 -0.00002 0.00000 -0.00186 -0.00185 1.57330 A26 1.58308 0.00002 0.00000 0.00324 0.00325 1.58633 A27 1.91971 -0.00007 0.00000 -0.00130 -0.00134 1.91838 A28 1.91795 -0.00005 0.00000 0.00112 0.00109 1.91904 A29 1.58878 -0.00005 0.00000 -0.00312 -0.00311 1.58567 A30 1.57262 0.00004 0.00000 0.00226 0.00228 1.57490 D1 2.71593 0.00004 0.00000 0.00186 0.00186 2.71779 D2 -0.60472 0.00006 0.00000 0.00185 0.00184 -0.60288 D3 -0.01177 -0.00002 0.00000 0.00113 0.00113 -0.01064 D4 2.95076 0.00000 0.00000 0.00112 0.00112 2.95188 D5 -2.96533 -0.00002 0.00000 0.00122 0.00123 -2.96411 D6 -0.00125 0.00000 0.00000 0.00142 0.00142 0.00017 D7 -0.00063 0.00001 0.00000 0.00124 0.00124 0.00061 D8 2.96344 0.00003 0.00000 0.00144 0.00143 2.96488 D9 0.60269 -0.00001 0.00000 0.00203 0.00203 0.60473 D10 -2.95308 0.00000 0.00000 0.00126 0.00127 -2.95181 D11 -2.71863 0.00001 0.00000 0.00227 0.00227 -2.71636 D12 0.00879 0.00002 0.00000 0.00150 0.00150 0.01029 D13 -2.70206 -0.00006 0.00000 0.00751 0.00749 -2.69457 D14 -0.00623 0.00000 0.00000 0.00718 0.00718 0.00096 D15 -0.00472 0.00002 0.00000 0.00752 0.00752 0.00280 D16 2.69112 0.00008 0.00000 0.00719 0.00720 2.69832 D17 -1.92070 0.00003 0.00000 0.00174 0.00173 -1.91897 D18 1.04183 0.00005 0.00000 0.00173 0.00172 1.04355 D19 -0.90875 -0.00001 0.00000 -0.01121 -0.01121 -0.91996 D20 -2.92092 0.00000 0.00000 -0.01120 -0.01120 -2.93212 D21 1.22458 0.00002 0.00000 -0.01171 -0.01171 1.21287 D22 1.09889 -0.00001 0.00000 -0.01099 -0.01099 1.08790 D23 -0.91328 0.00000 0.00000 -0.01098 -0.01098 -0.92425 D24 -3.05096 0.00002 0.00000 -0.01148 -0.01148 -3.06245 D25 -3.02958 0.00002 0.00000 -0.01081 -0.01081 -3.04038 D26 1.24144 0.00003 0.00000 -0.01080 -0.01079 1.23064 D27 -0.89625 0.00005 0.00000 -0.01130 -0.01130 -0.90755 D28 -1.04490 -0.00003 0.00000 0.00176 0.00177 -1.04313 D29 1.91696 0.00000 0.00000 0.00200 0.00201 1.91897 D30 0.91387 -0.00002 0.00000 -0.01148 -0.01148 0.90239 D31 -1.22511 -0.00001 0.00000 -0.01060 -0.01060 -1.23571 D32 3.04623 0.00000 0.00000 -0.01067 -0.01067 3.03556 D33 -1.20652 -0.00002 0.00000 -0.01169 -0.01169 -1.21821 D34 2.93769 -0.00001 0.00000 -0.01081 -0.01081 2.92688 D35 0.92584 0.00000 0.00000 -0.01088 -0.01088 0.91496 D36 3.06872 -0.00004 0.00000 -0.01164 -0.01164 3.05709 D37 0.92975 -0.00003 0.00000 -0.01076 -0.01076 0.91899 D38 -1.08210 -0.00002 0.00000 -0.01083 -0.01083 -1.09293 D39 -0.01034 0.00007 0.00000 0.01352 0.01352 0.00317 D40 1.79341 -0.00001 0.00000 0.01044 0.01043 1.80384 D41 -1.79394 0.00005 0.00000 0.01012 0.01012 -1.78382 D42 1.77737 0.00003 0.00000 0.01058 0.01058 1.78795 D43 -1.80847 0.00010 0.00000 0.01059 0.01060 -1.79787 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.024143 0.001800 NO RMS Displacement 0.005938 0.001200 NO Predicted change in Energy=-2.700486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203792 0.839500 1.213266 2 1 0 0.636460 -0.074220 1.648729 3 1 0 0.005589 1.643811 1.935306 4 6 0 -0.474653 0.808116 0.009725 5 1 0 -1.220671 1.586914 -0.216002 6 6 0 -0.090027 -0.060527 -1.015033 7 1 0 -0.547104 0.067169 -2.009339 8 6 0 0.981795 -0.918470 -0.860796 9 1 0 1.210835 -1.376412 0.113588 10 1 0 1.379953 -1.461578 -1.729078 11 6 0 2.131735 1.364177 0.506001 12 1 0 2.540889 1.238007 1.519460 13 1 0 1.785029 2.378911 0.262481 14 6 0 2.512911 0.502205 -0.506189 15 1 0 2.471752 0.832554 -1.554252 16 1 0 3.224765 -0.310348 -0.297509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100779 0.000000 3 H 1.098882 1.852500 0.000000 4 C 1.381950 2.167816 2.153342 0.000000 5 H 2.151867 3.112157 2.476908 1.101826 0.000000 6 C 2.421094 2.761087 3.408579 1.397357 2.151945 7 H 3.397871 3.847373 4.283865 2.151946 2.445276 8 C 2.827982 2.670155 3.916178 2.420774 3.397582 9 H 2.670897 2.093387 3.727334 2.761126 3.847356 10 H 3.916083 3.726543 4.996001 3.408007 4.283216 11 C 2.119546 2.368684 2.577132 2.710859 3.436499 12 H 2.390520 2.316355 2.601029 3.399647 4.157270 13 H 2.402934 3.042819 2.550515 2.763594 3.144907 14 C 2.898676 2.914962 3.681144 3.047177 3.898773 15 H 3.578107 3.801266 4.349381 3.335854 3.999244 16 H 3.568034 3.246986 4.378047 3.876989 4.834061 6 7 8 9 10 6 C 0.000000 7 H 1.101758 0.000000 8 C 1.381543 2.151318 0.000000 9 H 2.167390 3.111446 1.100724 0.000000 10 H 2.152590 2.475714 1.098822 1.852369 0.000000 11 C 3.046237 3.896838 2.898443 2.917683 3.680441 12 H 3.877057 4.833114 3.570264 3.252800 4.380472 13 H 3.331477 3.993015 3.574865 3.801884 4.345084 14 C 2.711250 3.436919 2.118580 2.368275 2.575946 15 H 2.766056 3.147445 2.401445 3.041567 2.546690 16 H 3.400750 4.159312 2.391237 2.315471 2.603469 11 12 13 14 15 11 C 0.000000 12 H 1.100193 0.000000 13 H 1.099633 1.858221 0.000000 14 C 1.383047 2.155328 2.154690 0.000000 15 H 2.154733 3.101109 2.482605 1.099664 0.000000 16 H 2.155082 2.483237 3.101378 1.100239 1.858132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.386825 -1.413215 0.512883 2 1 0 0.090880 -1.045824 1.507446 3 1 0 0.277894 -2.497573 0.372013 4 6 0 1.256579 -0.696068 -0.286500 5 1 0 1.845755 -1.218889 -1.056923 6 6 0 1.253323 0.701285 -0.286973 7 1 0 1.839523 1.226379 -1.058021 8 6 0 0.380651 1.414760 0.511812 9 1 0 0.087942 1.047560 1.507341 10 1 0 0.267050 2.498416 0.369708 11 6 0 -1.454076 -0.694572 -0.253348 12 1 0 -1.997921 -1.247750 0.526814 13 1 0 -1.296087 -1.242161 -1.193762 14 6 0 -1.457655 0.688467 -0.250756 15 1 0 -1.305141 1.240424 -1.189556 16 1 0 -2.003769 1.235475 0.532231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771097 3.8588023 2.4546387 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0103862594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788181 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.427494 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070844 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025935 Diff=-0.449D-01 RMSDP= 0.244D-03. It= 5 PL= 0.547D-03 DiagD=F ESCF= 3.037711 Diff= 0.118D-01 RMSDP= 0.130D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.037608 Diff=-0.102D-03 RMSDP= 0.149D-03. It= 7 PL= 0.599D-04 DiagD=F ESCF= 3.037520 Diff=-0.884D-04 RMSDP= 0.411D-04. It= 8 PL= 0.335D-04 DiagD=F ESCF= 3.037544 Diff= 0.239D-04 RMSDP= 0.311D-04. 3-point extrapolation. It= 9 PL= 0.199D-04 DiagD=F ESCF= 3.037539 Diff=-0.477D-05 RMSDP= 0.590D-04. It= 10 PL= 0.649D-04 DiagD=F ESCF= 3.037534 Diff=-0.479D-05 RMSDP= 0.395D-04. It= 11 PL= 0.247D-04 DiagD=F ESCF= 3.037543 Diff= 0.868D-05 RMSDP= 0.298D-04. It= 12 PL= 0.155D-04 DiagD=F ESCF= 3.037539 Diff=-0.438D-05 RMSDP= 0.623D-04. 3-point extrapolation. It= 13 PL= 0.257D-05 DiagD=F ESCF= 3.037526 Diff=-0.122D-04 RMSDP= 0.735D-05. It= 14 PL= 0.193D-05 DiagD=F ESCF= 3.037534 Diff= 0.758D-05 RMSDP= 0.537D-05. It= 15 PL= 0.129D-05 DiagD=F ESCF= 3.037533 Diff=-0.105D-05 RMSDP= 0.114D-04. It= 16 PL= 0.661D-06 DiagD=F ESCF= 3.037532 Diff=-0.407D-06 RMSDP= 0.129D-05. 4-point extrapolation. It= 17 PL= 0.443D-06 DiagD=F ESCF= 3.037533 Diff= 0.227D-06 RMSDP= 0.984D-06. It= 18 PL= 0.408D-06 DiagD=F ESCF= 3.037533 Diff= 0.142D-07 RMSDP= 0.679D-06. It= 19 PL= 0.212D-06 DiagD=F ESCF= 3.037533 Diff=-0.224D-07 RMSDP= 0.514D-06. It= 20 PL= 0.146D-06 DiagD=F ESCF= 3.037533 Diff=-0.130D-08 RMSDP= 0.389D-06. 3-point extrapolation. It= 21 PL= 0.123D-06 DiagD=F ESCF= 3.037533 Diff=-0.758D-09 RMSDP= 0.119D-05. It= 22 PL= 0.555D-06 DiagD=F ESCF= 3.037533 Diff=-0.230D-09 RMSDP= 0.436D-06. It= 23 PL= 0.137D-06 DiagD=F ESCF= 3.037533 Diff= 0.484D-09 RMSDP= 0.329D-06. It= 24 PL= 0.937D-07 DiagD=F ESCF= 3.037533 Diff=-0.538D-09 RMSDP= 0.788D-06. It= 25 PL= 0.343D-07 DiagD=F ESCF= 3.037533 Diff=-0.188D-08 RMSDP= 0.584D-07. Energy= 0.111629456166 NIter= 26. Dipole moment= -0.214774 -0.000759 0.049798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023139 0.000018767 -0.000085462 2 1 -0.000040294 0.000011120 0.000019895 3 1 -0.000000632 -0.000001794 -0.000041085 4 6 -0.000044533 0.000094861 0.000180821 5 1 -0.000002333 0.000002820 0.000023328 6 6 -0.000262019 0.000223174 -0.000092105 7 1 -0.000050594 0.000007803 -0.000050137 8 6 0.000313771 -0.000305327 0.000036308 9 1 0.000020563 -0.000036802 0.000033010 10 1 0.000051698 -0.000027984 -0.000038246 11 6 -0.000039580 -0.000062266 -0.000044078 12 1 0.000008362 -0.000015067 -0.000017278 13 1 0.000021571 -0.000002540 0.000016563 14 6 0.000037226 0.000088506 0.000040304 15 1 -0.000015146 -0.000006881 0.000013959 16 1 -0.000021200 0.000011610 0.000004204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313771 RMS 0.000092395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000472878 RMS 0.000057289 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.09016 -0.00578 0.00201 0.01260 0.01399 Eigenvalues --- 0.01794 0.02182 0.02338 0.03119 0.03846 Eigenvalues --- 0.04558 0.04766 0.05092 0.05776 0.06371 Eigenvalues --- 0.06947 0.07508 0.07989 0.08312 0.08510 Eigenvalues --- 0.08674 0.09043 0.09536 0.12925 0.15780 Eigenvalues --- 0.15843 0.17195 0.20041 0.30729 0.31118 Eigenvalues --- 0.32533 0.32690 0.32725 0.32804 0.33539 Eigenvalues --- 0.33717 0.34106 0.34208 0.41904 0.54082 Eigenvalues --- 0.57547 0.679971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01700 0.00167 -0.08404 0.41428 0.09764 R6 R7 R8 R9 R10 1 0.10628 0.00924 0.13043 0.01124 0.00506 R11 R12 R13 R14 R15 1 -0.10560 -0.01922 -0.00547 0.50604 0.15098 R16 R17 R18 R19 R20 1 0.14234 -0.00269 -0.00977 -0.08116 -0.01006 R21 A1 A2 A3 A4 1 -0.00452 0.00746 0.03723 0.02979 -0.00313 A5 A6 A7 A8 A9 1 0.03585 -0.03059 -0.02639 0.03321 -0.00597 A10 A11 A12 A13 A14 1 0.03913 0.03500 0.01381 -0.01281 0.04293 A15 A16 A17 A18 A19 1 0.05268 0.05583 0.05196 -0.00973 -0.13594 A20 A21 A22 A23 A24 1 -0.03124 -0.02457 -0.04388 -0.15972 -0.02094 A25 A26 A27 A28 A29 1 -0.04660 -0.14521 -0.01100 -0.00124 -0.16047 A30 D1 D2 D3 D4 1 -0.07736 0.18744 0.19817 -0.02472 -0.01399 D5 D6 D7 D8 D9 1 -0.00222 0.00241 0.01101 0.01564 -0.21238 D10 D11 D12 D13 D14 1 0.03803 -0.20966 0.04074 -0.21838 0.02875 D15 D16 D17 D18 D19 1 -0.00987 0.23726 0.01848 0.02920 0.00493 D20 D21 D22 D23 D24 1 0.02007 0.02909 -0.01944 -0.00431 0.00471 D25 D26 D27 D28 D29 1 -0.00659 0.00855 0.01757 -0.00357 -0.00086 D30 D31 D32 D33 D34 1 -0.01698 -0.00707 0.00593 -0.02430 -0.01439 D35 D36 D37 D38 D39 1 -0.00139 -0.00200 0.00790 0.02091 0.00117 D40 D41 D42 D43 1 -0.17374 0.07339 -0.04347 0.16504 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00975 -0.01700 -0.00003 -0.09016 2 R2 0.00785 0.00167 -0.00001 -0.00578 3 R3 0.05445 -0.08404 -0.00002 0.00201 4 R4 -0.22303 0.41428 -0.00003 0.01260 5 R5 0.14479 0.09764 0.00005 0.01399 6 R6 0.17331 0.10628 0.00001 0.01794 7 R7 -0.00270 0.00924 0.00000 0.02182 8 R8 -0.04106 0.13043 0.00000 0.02338 9 R9 0.31803 0.01124 -0.00001 0.03119 10 R10 -0.00271 0.00506 0.00000 0.03846 11 R11 0.05399 -0.10560 0.00000 0.04558 12 R12 0.01062 -0.01922 0.00000 0.04766 13 R13 0.00784 -0.00547 0.00000 0.05092 14 R14 -0.20891 0.50604 0.00000 0.05776 15 R15 0.08032 0.15098 0.00000 0.06371 16 R16 0.15179 0.14234 0.00000 0.06947 17 R17 0.02102 -0.00269 -0.00001 0.07508 18 R18 0.02395 -0.00977 0.00000 0.07989 19 R19 0.05397 -0.08116 0.00000 0.08312 20 R20 0.02265 -0.01006 0.00000 0.08510 21 R21 0.02102 -0.00452 0.00001 0.08674 22 A1 0.00100 0.00746 -0.00001 0.09043 23 A2 -0.04955 0.03723 0.00000 0.09536 24 A3 -0.03061 0.02979 0.00001 0.12925 25 A4 -0.01265 -0.00313 0.00002 0.15780 26 A5 -0.01350 0.03585 0.00000 0.15843 27 A6 0.02457 -0.03059 0.00000 0.17195 28 A7 0.02524 -0.02639 0.00002 0.20041 29 A8 -0.01538 0.03321 -0.00002 0.30729 30 A9 -0.01131 -0.00597 0.00000 0.31118 31 A10 -0.04367 0.03913 0.00000 0.32533 32 A11 -0.02904 0.03500 0.00000 0.32690 33 A12 -0.00712 0.01381 0.00001 0.32725 34 A13 -0.03606 -0.01281 -0.00002 0.32804 35 A14 -0.02543 0.04293 0.00003 0.33539 36 A15 -0.02485 0.05268 0.00001 0.33717 37 A16 -0.03561 0.05583 -0.00001 0.34106 38 A17 -0.02143 0.05196 -0.00001 0.34208 39 A18 -0.02968 -0.00973 0.00003 0.41904 40 A19 0.19691 -0.13594 0.00046 0.54082 41 A20 -0.05040 -0.03124 0.00017 0.57547 42 A21 0.05624 -0.02457 0.00024 0.67997 43 A22 0.04825 -0.04388 0.000001000.00000 44 A23 0.17847 -0.15972 0.000001000.00000 45 A24 -0.02316 -0.02094 0.000001000.00000 46 A25 0.04009 -0.04660 0.000001000.00000 47 A26 0.18105 -0.14521 0.000001000.00000 48 A27 -0.01764 -0.01100 0.000001000.00000 49 A28 0.02925 -0.00124 0.000001000.00000 50 A29 0.13932 -0.16047 0.000001000.00000 51 A30 0.03314 -0.07736 0.000001000.00000 52 D1 -0.27812 0.18744 0.000001000.00000 53 D2 -0.28593 0.19817 0.000001000.00000 54 D3 -0.05471 -0.02472 0.000001000.00000 55 D4 -0.06252 -0.01399 0.000001000.00000 56 D5 0.01182 -0.00222 0.000001000.00000 57 D6 0.00138 0.00241 0.000001000.00000 58 D7 0.00044 0.01101 0.000001000.00000 59 D8 -0.00999 0.01564 0.000001000.00000 60 D9 0.28796 -0.21238 0.000001000.00000 61 D10 0.06192 0.03803 0.000001000.00000 62 D11 0.28104 -0.20966 0.000001000.00000 63 D12 0.05500 0.04074 0.000001000.00000 64 D13 0.22882 -0.21838 0.000001000.00000 65 D14 0.00074 0.02875 0.000001000.00000 66 D15 -0.00091 -0.00987 0.000001000.00000 67 D16 -0.22899 0.23726 0.000001000.00000 68 D17 -0.01963 0.01848 0.000001000.00000 69 D18 -0.02744 0.02920 0.000001000.00000 70 D19 -0.00212 0.00493 0.000001000.00000 71 D20 0.03138 0.02007 0.000001000.00000 72 D21 -0.01664 0.02909 0.000001000.00000 73 D22 0.03817 -0.01944 0.000001000.00000 74 D23 0.07167 -0.00431 0.000001000.00000 75 D24 0.02364 0.00471 0.000001000.00000 76 D25 0.00853 -0.00659 0.000001000.00000 77 D26 0.04202 0.00855 0.000001000.00000 78 D27 -0.00600 0.01757 0.000001000.00000 79 D28 0.05512 -0.00357 0.000001000.00000 80 D29 0.04820 -0.00086 0.000001000.00000 81 D30 -0.03968 -0.01698 0.000001000.00000 82 D31 -0.06935 -0.00707 0.000001000.00000 83 D32 -0.04188 0.00593 0.000001000.00000 84 D33 -0.03148 -0.02430 0.000001000.00000 85 D34 -0.06115 -0.01439 0.000001000.00000 86 D35 -0.03369 -0.00139 0.000001000.00000 87 D36 -0.06143 -0.00200 0.000001000.00000 88 D37 -0.09110 0.00790 0.000001000.00000 89 D38 -0.06364 0.02091 0.000001000.00000 90 D39 0.02538 0.00117 0.000001000.00000 91 D40 0.20286 -0.17374 0.000001000.00000 92 D41 -0.02522 0.07339 0.000001000.00000 93 D42 0.05134 -0.04347 0.000001000.00000 94 D43 -0.17839 0.16504 0.000001000.00000 RFO step: Lambda0=7.299122681D-09 Lambda=-5.78065695D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.02565050 RMS(Int)= 0.00047507 Iteration 2 RMS(Cart)= 0.00043247 RMS(Int)= 0.00011868 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08017 -0.00002 0.00000 0.00114 0.00117 2.08135 R2 2.07659 -0.00003 0.00000 -0.00215 -0.00215 2.07444 R3 2.61151 -0.00008 0.00000 -0.00158 -0.00149 2.61002 R4 4.00536 0.00002 0.00000 0.00127 0.00153 4.00689 R5 4.54089 -0.00002 0.00000 -0.07634 -0.07645 4.46444 R6 4.47616 0.00000 0.00000 0.02859 0.02852 4.50468 R7 2.08215 0.00000 0.00000 -0.00090 -0.00090 2.08125 R8 2.64062 0.00014 0.00000 0.00470 0.00463 2.64525 R9 5.22244 -0.00001 0.00000 -0.14867 -0.14881 5.07363 R10 2.08202 0.00007 0.00000 0.00183 0.00183 2.08385 R11 2.61074 0.00047 0.00000 0.01670 0.01660 2.62734 R12 2.08007 0.00004 0.00000 0.00361 0.00363 2.08370 R13 2.07647 0.00006 0.00000 0.00267 0.00267 2.07914 R14 4.00354 0.00000 0.00000 -0.00914 -0.00887 3.99466 R15 4.53807 0.00001 0.00000 0.08204 0.08187 4.61994 R16 4.47539 0.00002 0.00000 0.06364 0.06358 4.53898 R17 2.07906 -0.00001 0.00000 -0.00233 -0.00233 2.07673 R18 2.07801 0.00000 0.00000 0.00030 0.00038 2.07839 R19 2.61358 -0.00006 0.00000 0.00065 0.00072 2.61430 R20 2.07806 -0.00002 0.00000 0.00258 0.00266 2.08073 R21 2.07915 -0.00002 0.00000 -0.00009 -0.00009 2.07906 A1 2.00261 0.00001 0.00000 -0.00362 -0.00372 1.99889 A2 2.11605 0.00002 0.00000 -0.00561 -0.00553 2.11052 A3 2.09476 -0.00004 0.00000 0.00741 0.00741 2.10217 A4 2.08836 -0.00002 0.00000 0.00366 0.00372 2.09208 A5 2.11492 0.00000 0.00000 -0.00475 -0.00485 2.11007 A6 2.06634 0.00002 0.00000 0.00173 0.00175 2.06809 A7 2.06643 0.00000 0.00000 -0.00033 -0.00028 2.06615 A8 2.11497 -0.00003 0.00000 -0.00694 -0.00722 2.10775 A9 2.08815 0.00004 0.00000 0.00399 0.00401 2.09216 A10 2.11603 0.00000 0.00000 -0.00568 -0.00566 2.11037 A11 2.09421 0.00003 0.00000 0.00188 0.00188 2.09609 A12 2.00255 -0.00002 0.00000 -0.00657 -0.00692 1.99563 A13 2.01206 0.00000 0.00000 0.00682 0.00647 2.01852 A14 2.09461 -0.00003 0.00000 0.01221 0.01208 2.10670 A15 2.09433 0.00001 0.00000 -0.00582 -0.00589 2.08844 A16 2.09436 -0.00001 0.00000 -0.00778 -0.00789 2.08647 A17 2.09415 0.00001 0.00000 0.00629 0.00620 2.10035 A18 2.01180 0.00001 0.00000 -0.01196 -0.01227 1.99953 A19 1.55075 -0.00001 0.00000 0.01448 0.01435 1.56510 A20 1.77433 0.00000 0.00000 0.00925 0.00934 1.78367 A21 1.73307 0.00003 0.00000 -0.01871 -0.01860 1.71447 A22 1.73447 -0.00006 0.00000 -0.01546 -0.01562 1.71885 A23 1.55123 0.00000 0.00000 0.03769 0.03778 1.58901 A24 1.77402 0.00002 0.00000 0.00519 0.00525 1.77927 A25 1.57330 0.00001 0.00000 -0.00173 -0.00176 1.57154 A26 1.58633 -0.00002 0.00000 -0.04235 -0.04218 1.54415 A27 1.91838 0.00005 0.00000 0.01261 0.01231 1.93069 A28 1.91904 0.00004 0.00000 -0.01568 -0.01569 1.90335 A29 1.58567 0.00001 0.00000 0.04852 0.04876 1.63443 A30 1.57490 -0.00005 0.00000 -0.00162 -0.00162 1.57327 D1 2.71779 -0.00003 0.00000 -0.00451 -0.00459 2.71320 D2 -0.60288 -0.00005 0.00000 -0.00013 -0.00027 -0.60315 D3 -0.01064 0.00000 0.00000 0.00141 0.00139 -0.00925 D4 2.95188 -0.00002 0.00000 0.00579 0.00572 2.95759 D5 -2.96411 0.00001 0.00000 0.03247 0.03244 -2.93166 D6 0.00017 0.00000 0.00000 0.01178 0.01172 0.01189 D7 0.00061 -0.00001 0.00000 0.03700 0.03692 0.03752 D8 2.96488 -0.00002 0.00000 0.01631 0.01619 2.98107 D9 0.60473 0.00000 0.00000 0.00078 0.00079 0.60552 D10 -2.95181 0.00004 0.00000 -0.02987 -0.02978 -2.98159 D11 -2.71636 -0.00002 0.00000 -0.02061 -0.02069 -2.73705 D12 0.01029 0.00002 0.00000 -0.05126 -0.05126 -0.04097 D13 -2.69457 0.00001 0.00000 0.05655 0.05659 -2.63798 D14 0.00096 0.00001 0.00000 0.01934 0.01938 0.02033 D15 0.00280 -0.00003 0.00000 0.09203 0.09198 0.09478 D16 2.69832 -0.00003 0.00000 0.05481 0.05477 2.75309 D17 -1.91897 -0.00002 0.00000 -0.00009 -0.00018 -1.91915 D18 1.04355 -0.00003 0.00000 0.00429 0.00414 1.04769 D19 -0.91996 0.00001 0.00000 -0.03533 -0.03531 -0.95528 D20 -2.93212 0.00000 0.00000 -0.04169 -0.04183 -2.97395 D21 1.21287 -0.00001 0.00000 -0.01987 -0.01996 1.19292 D22 1.08790 0.00001 0.00000 -0.03519 -0.03508 1.05283 D23 -0.92425 0.00001 0.00000 -0.04155 -0.04159 -0.96585 D24 -3.06245 -0.00001 0.00000 -0.01972 -0.01972 -3.08217 D25 -3.04038 -0.00001 0.00000 -0.03080 -0.03071 -3.07110 D26 1.23064 -0.00002 0.00000 -0.03716 -0.03723 1.19342 D27 -0.90755 -0.00003 0.00000 -0.01534 -0.01535 -0.92290 D28 -1.04313 0.00004 0.00000 -0.03321 -0.03315 -1.07628 D29 1.91897 0.00002 0.00000 -0.05460 -0.05463 1.86434 D30 0.90239 -0.00002 0.00000 0.02010 0.02001 0.92240 D31 -1.23571 -0.00002 0.00000 0.01116 0.01119 -1.22452 D32 3.03556 -0.00002 0.00000 0.02259 0.02249 3.05804 D33 -1.21821 -0.00001 0.00000 0.02024 0.02032 -1.19789 D34 2.92688 -0.00001 0.00000 0.01130 0.01150 2.93838 D35 0.91496 -0.00001 0.00000 0.02273 0.02279 0.93775 D36 3.05709 0.00000 0.00000 0.01835 0.01822 3.07530 D37 0.91899 0.00001 0.00000 0.00941 0.00940 0.92839 D38 -1.09293 0.00000 0.00000 0.02084 0.02069 -1.07224 D39 0.00317 -0.00005 0.00000 -0.00241 -0.00249 0.00068 D40 1.80384 -0.00002 0.00000 0.04422 0.04425 1.84810 D41 -1.78382 -0.00002 0.00000 0.00700 0.00705 -1.77677 D42 1.78795 -0.00002 0.00000 0.00992 0.00984 1.79779 D43 -1.79787 -0.00006 0.00000 0.04540 0.04523 -1.75264 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.117062 0.001800 NO RMS Displacement 0.025633 0.001200 NO Predicted change in Energy=-2.647670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204655 0.832674 1.221384 2 1 0 0.626915 -0.092121 1.645100 3 1 0 0.010962 1.624054 1.957079 4 6 0 -0.468634 0.818089 0.015532 5 1 0 -1.211478 1.600058 -0.207368 6 6 0 -0.080366 -0.047091 -1.014114 7 1 0 -0.506232 0.109769 -2.019122 8 6 0 0.985034 -0.923739 -0.842589 9 1 0 1.184468 -1.388068 0.137440 10 1 0 1.377807 -1.489322 -1.700704 11 6 0 2.124114 1.360066 0.491008 12 1 0 2.538509 1.257568 1.503670 13 1 0 1.723083 2.352656 0.238868 14 6 0 2.512926 0.501399 -0.521607 15 1 0 2.501766 0.852272 -1.565218 16 1 0 3.229521 -0.308456 -0.319003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101400 0.000000 3 H 1.097746 1.849861 0.000000 4 C 1.381163 2.164301 2.156200 0.000000 5 H 2.153055 3.110433 2.485913 1.101352 0.000000 6 C 2.419231 2.752034 3.410140 1.399807 2.154844 7 H 3.395413 3.840742 4.286108 2.154750 2.449650 8 C 2.820277 2.647344 3.908735 2.425590 3.405543 9 H 2.658320 2.064796 3.709593 2.759481 3.845562 10 H 3.912359 3.702758 4.994072 3.417449 4.298688 11 C 2.120357 2.383774 2.585433 2.691127 3.416358 12 H 2.388953 2.344324 2.593914 3.383875 4.136104 13 H 2.362479 3.025889 2.532680 2.684847 3.062218 14 C 2.911336 2.933244 3.696493 3.046065 3.895765 15 H 3.611406 3.835764 4.382502 3.364998 4.023819 16 H 3.581170 3.267729 4.390246 3.880382 4.835014 6 7 8 9 10 6 C 0.000000 7 H 1.102727 0.000000 8 C 1.390328 2.162463 0.000000 9 H 2.173500 3.122937 1.102647 0.000000 10 H 2.162801 2.491603 1.100235 1.851055 0.000000 11 C 3.017486 3.844830 2.879540 2.925780 3.671456 12 H 3.860037 4.795619 3.560382 3.270994 4.377288 13 H 3.252873 3.885732 3.528319 3.780663 4.317633 14 C 2.696029 3.392822 2.113884 2.401922 2.577157 15 H 2.789260 3.131356 2.444766 3.106998 2.600904 16 H 3.392174 4.125672 2.385464 2.357147 2.594684 11 12 13 14 15 11 C 0.000000 12 H 1.098960 0.000000 13 H 1.099834 1.861146 0.000000 14 C 1.383428 2.161988 2.151587 0.000000 15 H 2.151405 3.095754 2.472292 1.101072 0.000000 16 H 2.159168 2.500412 3.108390 1.100191 1.852018 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.595358 -1.341643 0.520063 2 1 0 0.265787 -1.007870 1.516588 3 1 0 0.643771 -2.431441 0.397410 4 6 0 1.338170 -0.511754 -0.296714 5 1 0 1.990596 -0.945020 -1.071052 6 6 0 1.124296 0.871610 -0.301161 7 1 0 1.588447 1.471199 -1.101826 8 6 0 0.167324 1.445952 0.527903 9 1 0 -0.032905 1.035154 1.531389 10 1 0 -0.098723 2.507109 0.410932 11 6 0 -1.326083 -0.888678 -0.253758 12 1 0 -1.786086 -1.530657 0.510424 13 1 0 -1.036501 -1.392579 -1.187493 14 6 0 -1.542351 0.477740 -0.251892 15 1 0 -1.510599 1.033788 -1.201715 16 1 0 -2.164073 0.940952 0.528696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3618074 3.8770866 2.4751447 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0633823984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.364768 Diff= 0.503D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.562800 Diff=-0.580D+01 RMSDP= 0.685D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.114422 Diff=-0.448D+00 RMSDP= 0.345D-02. It= 4 PL= 0.166D-02 DiagD=F ESCF= 3.036424 Diff=-0.780D-01 RMSDP= 0.582D-03. It= 5 PL= 0.681D-03 DiagD=F ESCF= 3.054071 Diff= 0.176D-01 RMSDP= 0.293D-03. It= 6 PL= 0.309D-03 DiagD=F ESCF= 3.053514 Diff=-0.557D-03 RMSDP= 0.277D-03. It= 7 PL= 0.693D-04 DiagD=F ESCF= 3.053171 Diff=-0.343D-03 RMSDP= 0.300D-04. It= 8 PL= 0.365D-04 DiagD=F ESCF= 3.053312 Diff= 0.140D-03 RMSDP= 0.211D-04. It= 9 PL= 0.203D-04 DiagD=F ESCF= 3.053309 Diff=-0.231D-05 RMSDP= 0.359D-04. It= 10 PL= 0.288D-05 DiagD=F ESCF= 3.053305 Diff=-0.434D-05 RMSDP= 0.620D-05. It= 11 PL= 0.233D-05 DiagD=F ESCF= 3.053307 Diff= 0.198D-05 RMSDP= 0.471D-05. 3-point extrapolation. It= 12 PL= 0.190D-05 DiagD=F ESCF= 3.053307 Diff=-0.110D-06 RMSDP= 0.147D-04. It= 13 PL= 0.883D-05 DiagD=F ESCF= 3.053307 Diff=-0.328D-07 RMSDP= 0.525D-05. It= 14 PL= 0.218D-05 DiagD=F ESCF= 3.053307 Diff= 0.684D-07 RMSDP= 0.398D-05. It= 15 PL= 0.167D-05 DiagD=F ESCF= 3.053307 Diff=-0.782D-07 RMSDP= 0.129D-04. It= 16 PL= 0.215D-06 DiagD=F ESCF= 3.053307 Diff=-0.463D-06 RMSDP= 0.124D-06. It= 17 PL= 0.101D-06 DiagD=F ESCF= 3.053307 Diff= 0.357D-06 RMSDP= 0.908D-07. Energy= 0.112209158276 NIter= 18. Dipole moment= -0.208896 -0.030802 0.055464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922045 -0.002099482 0.001251077 2 1 0.000449865 0.000570482 0.000194200 3 1 -0.000159776 0.000817686 -0.000058961 4 6 -0.000388421 -0.002879426 -0.004313598 5 1 0.000179397 0.000266083 -0.000118400 6 6 0.005220400 -0.001919365 0.002686336 7 1 -0.000098418 -0.001373946 0.001231217 8 6 -0.004817556 0.005419058 -0.002003849 9 1 0.000531708 0.001430584 -0.001213888 10 1 -0.000180036 0.001564274 0.000424942 11 6 -0.003109334 0.000762617 0.000894394 12 1 0.000322941 -0.000479715 0.000027585 13 1 0.002877626 0.001551939 -0.000063148 14 6 0.000331142 -0.002216924 -0.000114205 15 1 -0.002410813 -0.001615775 0.000349753 16 1 0.000329230 0.000201911 0.000826545 ------------------------------------------------------------------- Cartesian Forces: Max 0.005419058 RMS 0.001916837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007878556 RMS 0.001054791 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.08948 0.00161 0.00882 0.01168 0.01440 Eigenvalues --- 0.01813 0.02173 0.02354 0.03100 0.03806 Eigenvalues --- 0.04555 0.04828 0.05115 0.05835 0.06409 Eigenvalues --- 0.07028 0.07533 0.07950 0.08196 0.08427 Eigenvalues --- 0.08650 0.08968 0.09521 0.12959 0.15749 Eigenvalues --- 0.15814 0.17180 0.19997 0.30556 0.30970 Eigenvalues --- 0.32373 0.32677 0.32753 0.32875 0.33545 Eigenvalues --- 0.33716 0.34106 0.34207 0.41960 0.54911 Eigenvalues --- 0.57744 0.681431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01730 0.00172 -0.08413 0.41398 0.10682 R6 R7 R8 R9 R10 1 0.11052 0.00923 0.12989 0.03164 0.00527 R11 R12 R13 R14 R15 1 -0.10591 -0.01968 -0.00546 0.50737 0.15197 R16 R17 R18 R19 R20 1 0.14394 -0.00239 -0.00938 -0.08143 -0.01045 R21 A1 A2 A3 A4 1 -0.00470 0.00881 0.03676 0.02937 -0.00329 A5 A6 A7 A8 A9 1 0.03547 -0.03019 -0.02644 0.03375 -0.00605 A10 A11 A12 A13 A14 1 0.04201 0.03589 0.01730 -0.01691 0.04038 A15 A16 A17 A18 A19 1 0.05059 0.05968 0.05248 -0.00510 -0.13434 A20 A21 A22 A23 A24 1 -0.03378 -0.02256 -0.04327 -0.16225 -0.02147 A25 A26 A27 A28 A29 1 -0.04790 -0.13699 -0.01296 0.00169 -0.16485 A30 D1 D2 D3 D4 1 -0.07921 0.18490 0.19518 -0.02621 -0.01593 D5 D6 D7 D8 D9 1 -0.00286 0.00343 0.00981 0.01610 -0.21025 D10 D11 D12 D13 D14 1 0.04166 -0.20607 0.04585 -0.22167 0.02723 D15 D16 D17 D18 D19 1 -0.01773 0.23117 0.01944 0.02973 0.01115 D20 D21 D22 D23 D24 1 0.02503 0.03070 -0.01469 -0.00081 0.00486 D25 D26 D27 D28 D29 1 -0.00202 0.01186 0.01753 -0.00022 0.00397 D30 D31 D32 D33 D34 1 -0.02037 -0.01180 0.00422 -0.02805 -0.01947 D35 D36 D37 D38 D39 1 -0.00346 -0.00398 0.00460 0.02061 0.00310 D40 D41 D42 D43 1 -0.17268 0.07622 -0.04589 0.15805 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01008 -0.01730 -0.00076 -0.08948 2 R2 0.00749 0.00172 -0.00016 0.00161 3 R3 0.05418 -0.08413 0.00176 0.00882 4 R4 -0.21998 0.41398 0.00117 0.01168 5 R5 0.14823 0.10682 -0.00250 0.01440 6 R6 0.18300 0.11052 -0.00089 0.01813 7 R7 -0.00279 0.00923 0.00017 0.02173 8 R8 -0.04057 0.12989 0.00006 0.02354 9 R9 0.31044 0.03164 -0.00059 0.03100 10 R10 -0.00256 0.00527 0.00053 0.03806 11 R11 0.05533 -0.10591 -0.00051 0.04555 12 R12 0.01139 -0.01968 -0.00057 0.04828 13 R13 0.00790 -0.00546 -0.00010 0.05115 14 R14 -0.20332 0.50737 -0.00004 0.05835 15 R15 0.09279 0.15197 0.00021 0.06409 16 R16 0.16372 0.14394 0.00076 0.07028 17 R17 0.02100 -0.00239 0.00022 0.07533 18 R18 0.02325 -0.00938 -0.00043 0.07950 19 R19 0.05302 -0.08143 -0.00008 0.08196 20 R20 0.02369 -0.01045 -0.00005 0.08427 21 R21 0.02121 -0.00470 0.00022 0.08650 22 A1 -0.00041 0.00881 -0.00051 0.08968 23 A2 -0.04933 0.03676 -0.00009 0.09521 24 A3 -0.03041 0.02937 -0.00045 0.12959 25 A4 -0.01248 -0.00329 -0.00020 0.15749 26 A5 -0.01384 0.03547 0.00029 0.15814 27 A6 0.02456 -0.03019 0.00059 0.17180 28 A7 0.02489 -0.02644 -0.00007 0.19997 29 A8 -0.01603 0.03375 -0.00026 0.30556 30 A9 -0.01115 -0.00605 -0.00026 0.30970 31 A10 -0.04657 0.04201 -0.00018 0.32373 32 A11 -0.02991 0.03589 -0.00007 0.32677 33 A12 -0.01027 0.01730 0.00049 0.32753 34 A13 -0.03225 -0.01691 -0.00013 0.32875 35 A14 -0.02333 0.04038 -0.00057 0.33545 36 A15 -0.02233 0.05059 -0.00021 0.33716 37 A16 -0.03886 0.05968 0.00005 0.34106 38 A17 -0.02116 0.05248 0.00005 0.34207 39 A18 -0.03471 -0.00510 -0.00064 0.41960 40 A19 0.20174 -0.13434 -0.00686 0.54911 41 A20 -0.05218 -0.03378 0.00426 0.57744 42 A21 0.05376 -0.02256 -0.00479 0.68143 43 A22 0.04627 -0.04327 0.000001000.00000 44 A23 0.18486 -0.16225 0.000001000.00000 45 A24 -0.02446 -0.02147 0.000001000.00000 46 A25 0.03835 -0.04790 0.000001000.00000 47 A26 0.17840 -0.13699 0.000001000.00000 48 A27 -0.01698 -0.01296 0.000001000.00000 49 A28 0.02731 0.00169 0.000001000.00000 50 A29 0.14617 -0.16485 0.000001000.00000 51 A30 0.03162 -0.07921 0.000001000.00000 52 D1 -0.27689 0.18490 0.000001000.00000 53 D2 -0.28625 0.19518 0.000001000.00000 54 D3 -0.05321 -0.02621 0.000001000.00000 55 D4 -0.06257 -0.01593 0.000001000.00000 56 D5 0.01662 -0.00286 0.000001000.00000 57 D6 0.00236 0.00343 0.000001000.00000 58 D7 0.00382 0.00981 0.000001000.00000 59 D8 -0.01044 0.01610 0.000001000.00000 60 D9 0.28800 -0.21025 0.000001000.00000 61 D10 0.05984 0.04166 0.000001000.00000 62 D11 0.27757 -0.20607 0.000001000.00000 63 D12 0.04942 0.04585 0.000001000.00000 64 D13 0.23335 -0.22167 0.000001000.00000 65 D14 0.00253 0.02723 0.000001000.00000 66 D15 0.00740 -0.01773 0.000001000.00000 67 D16 -0.22343 0.23117 0.000001000.00000 68 D17 -0.01510 0.01944 0.000001000.00000 69 D18 -0.02447 0.02973 0.000001000.00000 70 D19 -0.00892 0.01115 0.000001000.00000 71 D20 0.02660 0.02503 0.000001000.00000 72 D21 -0.02144 0.03070 0.000001000.00000 73 D22 0.03331 -0.01469 0.000001000.00000 74 D23 0.06883 -0.00081 0.000001000.00000 75 D24 0.02080 0.00486 0.000001000.00000 76 D25 0.00329 -0.00202 0.000001000.00000 77 D26 0.03881 0.01186 0.000001000.00000 78 D27 -0.00922 0.01753 0.000001000.00000 79 D28 0.05028 -0.00022 0.000001000.00000 80 D29 0.03985 0.00397 0.000001000.00000 81 D30 -0.03552 -0.02037 0.000001000.00000 82 D31 -0.06724 -0.01180 0.000001000.00000 83 D32 -0.03935 0.00422 0.000001000.00000 84 D33 -0.02775 -0.02805 0.000001000.00000 85 D34 -0.05947 -0.01947 0.000001000.00000 86 D35 -0.03158 -0.00346 0.000001000.00000 87 D36 -0.05904 -0.00398 0.000001000.00000 88 D37 -0.09076 0.00460 0.000001000.00000 89 D38 -0.06288 0.02061 0.000001000.00000 90 D39 0.02549 0.00310 0.000001000.00000 91 D40 0.20847 -0.17268 0.000001000.00000 92 D41 -0.02236 0.07622 0.000001000.00000 93 D42 0.05038 -0.04589 0.000001000.00000 94 D43 -0.17558 0.15805 0.000001000.00000 RFO step: Lambda0=6.480840291D-06 Lambda=-1.08069852D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02329592 RMS(Int)= 0.00037770 Iteration 2 RMS(Cart)= 0.00035299 RMS(Int)= 0.00010355 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08135 -0.00005 0.00000 -0.00113 -0.00111 2.08023 R2 2.07444 0.00058 0.00000 0.00205 0.00205 2.07649 R3 2.61002 0.00146 0.00000 0.00144 0.00151 2.61153 R4 4.00689 -0.00131 0.00000 -0.00301 -0.00281 4.00409 R5 4.46444 0.00094 0.00000 0.06881 0.06869 4.53313 R6 4.50468 -0.00040 0.00000 -0.02570 -0.02576 4.47892 R7 2.08125 0.00009 0.00000 0.00084 0.00084 2.08209 R8 2.64525 -0.00319 0.00000 -0.00430 -0.00435 2.64090 R9 5.07363 0.00141 0.00000 0.13097 0.13088 5.20451 R10 2.08385 -0.00128 0.00000 -0.00175 -0.00175 2.08210 R11 2.62734 -0.00788 0.00000 -0.01570 -0.01579 2.61155 R12 2.08370 -0.00089 0.00000 -0.00349 -0.00348 2.08022 R13 2.07914 -0.00120 0.00000 -0.00254 -0.00254 2.07660 R14 3.99466 -0.00044 0.00000 0.00953 0.00976 4.00442 R15 4.61994 -0.00191 0.00000 -0.07760 -0.07777 4.54217 R16 4.53898 -0.00145 0.00000 -0.05866 -0.05870 4.48028 R17 2.07673 0.00019 0.00000 0.00216 0.00216 2.07890 R18 2.07839 -0.00033 0.00000 -0.00045 -0.00037 2.07801 R19 2.61430 0.00035 0.00000 -0.00073 -0.00068 2.61362 R20 2.08073 0.00014 0.00000 -0.00254 -0.00246 2.07826 R21 2.07906 0.00022 0.00000 0.00004 0.00004 2.07910 A1 1.99889 -0.00003 0.00000 0.00348 0.00340 2.00229 A2 2.11052 -0.00011 0.00000 0.00535 0.00540 2.11592 A3 2.10217 0.00025 0.00000 -0.00708 -0.00708 2.09509 A4 2.09208 -0.00003 0.00000 -0.00359 -0.00354 2.08854 A5 2.11007 0.00003 0.00000 0.00453 0.00445 2.11452 A6 2.06809 0.00004 0.00000 -0.00148 -0.00147 2.06662 A7 2.06615 0.00011 0.00000 0.00027 0.00031 2.06646 A8 2.10775 0.00074 0.00000 0.00708 0.00683 2.11457 A9 2.09216 -0.00076 0.00000 -0.00384 -0.00382 2.08835 A10 2.11037 0.00002 0.00000 0.00556 0.00557 2.11594 A11 2.09609 -0.00033 0.00000 -0.00149 -0.00149 2.09461 A12 1.99563 0.00033 0.00000 0.00664 0.00632 2.00195 A13 2.01852 0.00005 0.00000 -0.00558 -0.00588 2.01265 A14 2.10670 0.00024 0.00000 -0.01092 -0.01102 2.09568 A15 2.08844 -0.00039 0.00000 0.00538 0.00532 2.09376 A16 2.08647 0.00012 0.00000 0.00759 0.00748 2.09395 A17 2.10035 -0.00040 0.00000 -0.00568 -0.00576 2.09459 A18 1.99953 0.00039 0.00000 0.01191 0.01164 2.01117 A19 1.56510 0.00042 0.00000 -0.01216 -0.01227 1.55283 A20 1.78367 -0.00036 0.00000 -0.00918 -0.00910 1.77456 A21 1.71447 -0.00034 0.00000 0.01663 0.01670 1.73117 A22 1.71885 0.00087 0.00000 0.01459 0.01443 1.73327 A23 1.58901 -0.00035 0.00000 -0.03571 -0.03561 1.55340 A24 1.77927 -0.00061 0.00000 -0.00543 -0.00538 1.77389 A25 1.57154 0.00025 0.00000 0.00226 0.00223 1.57377 A26 1.54415 0.00120 0.00000 0.03843 0.03857 1.58272 A27 1.93069 -0.00111 0.00000 -0.01148 -0.01171 1.91897 A28 1.90335 -0.00009 0.00000 0.01488 0.01483 1.91818 A29 1.63443 -0.00088 0.00000 -0.04725 -0.04701 1.58742 A30 1.57327 0.00079 0.00000 0.00210 0.00212 1.57539 D1 2.71320 0.00020 0.00000 0.00418 0.00411 2.71731 D2 -0.60315 0.00041 0.00000 0.00035 0.00025 -0.60289 D3 -0.00925 -0.00011 0.00000 -0.00146 -0.00148 -0.01072 D4 2.95759 0.00011 0.00000 -0.00529 -0.00534 2.95226 D5 -2.93166 -0.00041 0.00000 -0.02979 -0.02983 -2.96150 D6 0.01189 -0.00003 0.00000 -0.01015 -0.01021 0.00167 D7 0.03752 -0.00021 0.00000 -0.03378 -0.03386 0.00367 D8 2.98107 0.00017 0.00000 -0.01414 -0.01424 2.96684 D9 0.60552 0.00007 0.00000 -0.00093 -0.00094 0.60458 D10 -2.98159 0.00022 0.00000 0.02856 0.02863 -2.95296 D11 -2.73705 0.00056 0.00000 0.01949 0.01941 -2.71764 D12 -0.04097 0.00071 0.00000 0.04898 0.04898 0.00801 D13 -2.63798 -0.00044 0.00000 -0.04978 -0.04975 -2.68773 D14 0.02033 -0.00006 0.00000 -0.01425 -0.01422 0.00612 D15 0.09478 -0.00070 0.00000 -0.08219 -0.08222 0.01256 D16 2.75309 -0.00033 0.00000 -0.04666 -0.04668 2.70641 D17 -1.91915 0.00047 0.00000 0.00103 0.00096 -1.91819 D18 1.04769 0.00068 0.00000 -0.00280 -0.00290 1.04479 D19 -0.95528 0.00041 0.00000 0.02916 0.02918 -0.92610 D20 -2.97395 0.00038 0.00000 0.03526 0.03513 -2.93882 D21 1.19292 0.00051 0.00000 0.01538 0.01532 1.20823 D22 1.05283 0.00045 0.00000 0.02899 0.02909 1.08192 D23 -0.96585 0.00041 0.00000 0.03509 0.03504 -0.93081 D24 -3.08217 0.00055 0.00000 0.01522 0.01523 -3.06694 D25 -3.07110 0.00047 0.00000 0.02441 0.02449 -3.04661 D26 1.19342 0.00044 0.00000 0.03051 0.03044 1.22386 D27 -0.92290 0.00058 0.00000 0.01063 0.01062 -0.91228 D28 -1.07628 -0.00006 0.00000 0.03116 0.03119 -1.04509 D29 1.86434 0.00043 0.00000 0.05158 0.05154 1.91588 D30 0.92240 -0.00005 0.00000 -0.02178 -0.02187 0.90053 D31 -1.22452 0.00025 0.00000 -0.01318 -0.01316 -1.23768 D32 3.05804 -0.00017 0.00000 -0.02376 -0.02385 3.03419 D33 -1.19789 -0.00010 0.00000 -0.02244 -0.02238 -1.22027 D34 2.93838 0.00019 0.00000 -0.01384 -0.01366 2.92472 D35 0.93775 -0.00023 0.00000 -0.02442 -0.02436 0.91339 D36 3.07530 -0.00029 0.00000 -0.01998 -0.02012 3.05519 D37 0.92839 0.00001 0.00000 -0.01138 -0.01140 0.91698 D38 -1.07224 -0.00041 0.00000 -0.02196 -0.02210 -1.09434 D39 0.00068 0.00100 0.00000 0.00647 0.00640 0.00708 D40 1.84810 -0.00011 0.00000 -0.03897 -0.03894 1.80916 D41 -1.77677 0.00027 0.00000 -0.00344 -0.00340 -1.78017 D42 1.79779 0.00067 0.00000 -0.00435 -0.00442 1.79337 D43 -1.75264 0.00041 0.00000 -0.03675 -0.03689 -1.78953 Item Value Threshold Converged? Maximum Force 0.007879 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.102240 0.001800 NO RMS Displacement 0.023320 0.001200 NO Predicted change in Energy=-5.766497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204782 0.838102 1.214193 2 1 0 0.636774 -0.076652 1.648240 3 1 0 0.007185 1.641141 1.937735 4 6 0 -0.473752 0.808916 0.010632 5 1 0 -1.219562 1.588208 -0.213935 6 6 0 -0.089347 -0.058828 -1.015174 7 1 0 -0.544268 0.071872 -2.010126 8 6 0 0.981272 -0.918889 -0.860512 9 1 0 1.208224 -1.378376 0.113726 10 1 0 1.379482 -1.462474 -1.728556 11 6 0 2.130455 1.364841 0.504299 12 1 0 2.540748 1.244002 1.517853 13 1 0 1.777186 2.376531 0.257549 14 6 0 2.513449 0.501353 -0.505942 15 1 0 2.475651 0.831163 -1.554411 16 1 0 3.224770 -0.311103 -0.295214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100813 0.000000 3 H 1.098830 1.852296 0.000000 4 C 1.381962 2.167778 2.153515 0.000000 5 H 2.151967 3.112143 2.477376 1.101797 0.000000 6 C 2.420965 2.760678 3.408648 1.397507 2.152231 7 H 3.397707 3.847150 4.283959 2.152131 2.445731 8 C 2.827429 2.668685 3.915710 2.421012 3.398127 9 H 2.670337 2.091835 3.726524 2.761145 3.847353 10 H 3.915653 3.724899 4.995729 3.408587 4.284363 11 C 2.118872 2.370144 2.576694 2.708257 3.433419 12 H 2.390335 2.320829 2.598646 3.398269 4.154214 13 H 2.398830 3.041820 2.548868 2.754108 3.134366 14 C 2.898656 2.914876 3.681308 3.047100 3.898961 15 H 3.580791 3.802969 4.352525 3.338988 4.003073 16 H 3.566414 3.244951 4.376090 3.876474 4.833847 6 7 8 9 10 6 C 0.000000 7 H 1.101801 0.000000 8 C 1.381973 2.151858 0.000000 9 H 2.167790 3.112104 1.100807 0.000000 10 H 2.153275 2.476754 1.098888 1.852135 0.000000 11 C 3.043542 3.892074 2.898060 2.920325 3.680124 12 H 3.876982 4.830926 3.573049 3.259457 4.383232 13 H 3.321858 3.980320 3.569781 3.800491 4.340592 14 C 2.710658 3.434626 2.119050 2.370861 2.576293 15 H 2.768046 3.147080 2.403611 3.044851 2.548074 16 H 3.400788 4.158514 2.392122 2.317922 2.604844 11 12 13 14 15 11 C 0.000000 12 H 1.100106 0.000000 13 H 1.099638 1.858498 0.000000 14 C 1.383070 2.155926 2.154367 0.000000 15 H 2.154591 3.100561 2.481777 1.099769 0.000000 16 H 2.155350 2.484642 3.102325 1.100212 1.857829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.394780 -1.410396 0.514424 2 1 0 0.097942 -1.043349 1.508885 3 1 0 0.291784 -2.495530 0.375485 4 6 0 1.259659 -0.689355 -0.286765 5 1 0 1.851313 -1.209676 -1.056940 6 6 0 1.248184 0.708104 -0.288529 7 1 0 1.828453 1.235942 -1.062247 8 6 0 0.372925 1.416948 0.512291 9 1 0 0.084999 1.048446 1.508825 10 1 0 0.252777 2.500045 0.370793 11 6 0 -1.448376 -0.702775 -0.254774 12 1 0 -1.990956 -1.262355 0.521570 13 1 0 -1.279772 -1.246829 -1.195402 14 6 0 -1.462052 0.680218 -0.249591 15 1 0 -1.316110 1.234671 -1.188087 16 1 0 -2.011148 1.222170 0.534787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756035 3.8609512 2.4564245 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0182413567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 9.282179 Diff= 0.495D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.535867 Diff=-0.575D+01 RMSDP= 0.676D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.096793 Diff=-0.439D+00 RMSDP= 0.338D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.021702 Diff=-0.751D-01 RMSDP= 0.585D-03. It= 5 PL= 0.595D-03 DiagD=F ESCF= 3.038574 Diff= 0.169D-01 RMSDP= 0.312D-03. It= 6 PL= 0.262D-03 DiagD=F ESCF= 3.037970 Diff=-0.604D-03 RMSDP= 0.322D-03. It= 7 PL= 0.739D-04 DiagD=F ESCF= 3.037532 Diff=-0.439D-03 RMSDP= 0.663D-04. It= 8 PL= 0.419D-04 DiagD=F ESCF= 3.037681 Diff= 0.149D-03 RMSDP= 0.496D-04. 3-point extrapolation. It= 9 PL= 0.257D-04 DiagD=F ESCF= 3.037669 Diff=-0.123D-04 RMSDP= 0.100D-03. It= 10 PL= 0.871D-04 DiagD=F ESCF= 3.037659 Diff=-0.999D-05 RMSDP= 0.615D-04. It= 11 PL= 0.312D-04 DiagD=F ESCF= 3.037677 Diff= 0.185D-04 RMSDP= 0.460D-04. It= 12 PL= 0.210D-04 DiagD=F ESCF= 3.037667 Diff=-0.105D-04 RMSDP= 0.103D-03. It= 13 PL= 0.417D-05 DiagD=F ESCF= 3.037634 Diff=-0.326D-04 RMSDP= 0.977D-05. 4-point extrapolation. It= 14 PL= 0.315D-05 DiagD=F ESCF= 3.037653 Diff= 0.193D-04 RMSDP= 0.739D-05. It= 15 PL= 0.434D-05 DiagD=F ESCF= 3.037654 Diff= 0.291D-06 RMSDP= 0.334D-04. It= 16 PL= 0.228D-05 DiagD=F ESCF= 3.037650 Diff=-0.412D-05 RMSDP= 0.444D-05. It= 17 PL= 0.148D-05 DiagD=F ESCF= 3.037653 Diff= 0.333D-05 RMSDP= 0.334D-05. 3-point extrapolation. It= 18 PL= 0.105D-05 DiagD=F ESCF= 3.037653 Diff=-0.553D-07 RMSDP= 0.787D-05. It= 19 PL= 0.394D-05 DiagD=F ESCF= 3.037653 Diff=-0.302D-07 RMSDP= 0.393D-05. It= 20 PL= 0.121D-05 DiagD=F ESCF= 3.037653 Diff= 0.588D-07 RMSDP= 0.297D-05. It= 21 PL= 0.866D-06 DiagD=F ESCF= 3.037653 Diff=-0.436D-07 RMSDP= 0.812D-05. It= 22 PL= 0.335D-06 DiagD=F ESCF= 3.037653 Diff=-0.192D-06 RMSDP= 0.282D-06. It= 23 PL= 0.220D-06 DiagD=F ESCF= 3.037653 Diff= 0.134D-06 RMSDP= 0.211D-06. It= 24 PL= 0.136D-06 DiagD=F ESCF= 3.037653 Diff=-0.220D-09 RMSDP= 0.385D-06. It= 25 PL= 0.482D-07 DiagD=F ESCF= 3.037653 Diff=-0.494D-09 RMSDP= 0.631D-07. Energy= 0.111633867647 NIter= 26. Dipole moment= -0.214309 -0.002513 0.050195 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006146 -0.000102908 -0.000009298 2 1 0.000009420 0.000051351 0.000006546 3 1 -0.000028014 0.000040086 -0.000035980 4 6 -0.000089702 -0.000119956 -0.000019403 5 1 0.000025575 0.000019239 0.000002954 6 6 0.000037930 0.000091146 0.000058567 7 1 -0.000062066 -0.000066191 0.000018722 8 6 0.000090427 0.000023469 -0.000073044 9 1 0.000051427 0.000071176 -0.000020844 10 1 0.000012644 0.000059045 -0.000026753 11 6 -0.000242254 -0.000035919 -0.000047690 12 1 -0.000009844 -0.000079689 -0.000013033 13 1 0.000314703 0.000157971 0.000010500 14 6 0.000048873 -0.000023772 0.000044557 15 1 -0.000178437 -0.000124289 0.000057329 16 1 0.000013171 0.000039242 0.000046870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314703 RMS 0.000084378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118775 RMS 0.000033657 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.09113 0.00141 0.00899 0.01307 0.01439 Eigenvalues --- 0.01742 0.02153 0.02341 0.03062 0.03850 Eigenvalues --- 0.04545 0.04775 0.05072 0.05772 0.06340 Eigenvalues --- 0.06965 0.07497 0.07974 0.08298 0.08499 Eigenvalues --- 0.08644 0.09037 0.09509 0.12905 0.15779 Eigenvalues --- 0.15841 0.17177 0.20034 0.30718 0.31107 Eigenvalues --- 0.32533 0.32690 0.32730 0.32806 0.33545 Eigenvalues --- 0.33719 0.34106 0.34210 0.41927 0.55214 Eigenvalues --- 0.57852 0.684831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01649 0.00137 -0.08452 0.41660 0.11119 R6 R7 R8 R9 R10 1 0.10109 0.00925 0.13086 0.03487 0.00549 R11 R12 R13 R14 R15 1 -0.10726 -0.01975 -0.00526 0.50731 0.15528 R16 R17 R18 R19 R20 1 0.14006 -0.00238 -0.00939 -0.08276 -0.01032 R21 A1 A2 A3 A4 1 -0.00425 0.00789 0.03613 0.03069 -0.00220 A5 A6 A7 A8 A9 1 0.03426 -0.03007 -0.02746 0.03507 -0.00671 A10 A11 A12 A13 A14 1 0.04006 0.03368 0.01390 -0.01437 0.04131 A15 A16 A17 A18 A19 1 0.05343 0.05644 0.05132 -0.00988 -0.14008 A20 A21 A22 A23 A24 1 -0.03102 -0.02145 -0.04100 -0.16160 -0.02077 A25 A26 A27 A28 A29 1 -0.04903 -0.13876 -0.01079 -0.00132 -0.15882 A30 D1 D2 D3 D4 1 -0.07776 0.18852 0.19847 -0.02422 -0.01427 D5 D6 D7 D8 D9 1 -0.00158 0.00328 0.01091 0.01578 -0.21052 D10 D11 D12 D13 D14 1 0.03854 -0.20761 0.04145 -0.21829 0.02736 D15 D16 D17 D18 D19 1 -0.01480 0.23085 0.01634 0.02628 0.00639 D20 D21 D22 D23 D24 1 0.02271 0.02772 -0.01869 -0.00237 0.00264 D25 D26 D27 D28 D29 1 -0.00361 0.01271 0.01772 -0.00147 0.00144 D30 D31 D32 D33 D34 1 -0.02084 -0.01230 0.00123 -0.02893 -0.02039 D35 D36 D37 D38 D39 1 -0.00686 -0.00614 0.00239 0.01592 0.00261 D40 D41 D42 D43 1 -0.16992 0.07573 -0.04576 0.15773 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00980 -0.01649 -0.00006 -0.09113 2 R2 0.00782 0.00137 -0.00007 0.00141 3 R3 0.05441 -0.08452 0.00020 0.00899 4 R4 -0.22271 0.41660 0.00008 0.01307 5 R5 0.14540 0.11119 -0.00017 0.01439 6 R6 0.17437 0.10109 -0.00007 0.01742 7 R7 -0.00270 0.00925 0.00001 0.02153 8 R8 -0.04101 0.13086 0.00000 0.02341 9 R9 0.31729 0.03487 -0.00004 0.03062 10 R10 -0.00270 0.00549 0.00003 0.03850 11 R11 0.05407 -0.10726 -0.00002 0.04545 12 R12 0.01066 -0.01975 -0.00001 0.04775 13 R13 0.00783 -0.00526 -0.00002 0.05072 14 R14 -0.20821 0.50731 -0.00001 0.05772 15 R15 0.08140 0.15528 0.00001 0.06340 16 R16 0.15299 0.14006 0.00004 0.06965 17 R17 0.02103 -0.00238 -0.00001 0.07497 18 R18 0.02387 -0.00939 -0.00002 0.07974 19 R19 0.05384 -0.08276 0.00001 0.08298 20 R20 0.02270 -0.01032 0.00002 0.08499 21 R21 0.02104 -0.00425 0.00002 0.08644 22 A1 0.00094 0.00789 -0.00002 0.09037 23 A2 -0.04958 0.03613 0.00000 0.09509 24 A3 -0.03058 0.03069 0.00001 0.12905 25 A4 -0.01263 -0.00220 0.00001 0.15779 26 A5 -0.01357 0.03426 -0.00001 0.15841 27 A6 0.02459 -0.03007 0.00002 0.17177 28 A7 0.02520 -0.02746 0.00000 0.20034 29 A8 -0.01540 0.03507 -0.00001 0.30718 30 A9 -0.01132 -0.00671 -0.00001 0.31107 31 A10 -0.04375 0.04006 -0.00003 0.32533 32 A11 -0.02903 0.03368 0.00002 0.32690 33 A12 -0.00722 0.01390 0.00002 0.32730 34 A13 -0.03584 -0.01437 0.00000 0.32806 35 A14 -0.02522 0.04131 0.00000 0.33545 36 A15 -0.02456 0.05343 0.00000 0.33719 37 A16 -0.03566 0.05644 0.00000 0.34106 38 A17 -0.02140 0.05132 -0.00001 0.34210 39 A18 -0.02998 -0.00988 0.00003 0.41927 40 A19 0.19749 -0.14008 0.00006 0.55214 41 A20 -0.05068 -0.03102 0.00002 0.57852 42 A21 0.05592 -0.02145 -0.00007 0.68483 43 A22 0.04802 -0.04100 0.000001000.00000 44 A23 0.17893 -0.16160 0.000001000.00000 45 A24 -0.02337 -0.02077 0.000001000.00000 46 A25 0.03992 -0.04903 0.000001000.00000 47 A26 0.18097 -0.13876 0.000001000.00000 48 A27 -0.01771 -0.01079 0.000001000.00000 49 A28 0.02910 -0.00132 0.000001000.00000 50 A29 0.13965 -0.15882 0.000001000.00000 51 A30 0.03303 -0.07776 0.000001000.00000 52 D1 -0.27797 0.18852 0.000001000.00000 53 D2 -0.28599 0.19847 0.000001000.00000 54 D3 -0.05453 -0.02422 0.000001000.00000 55 D4 -0.06255 -0.01427 0.000001000.00000 56 D5 0.01227 -0.00158 0.000001000.00000 57 D6 0.00150 0.00328 0.000001000.00000 58 D7 0.00070 0.01091 0.000001000.00000 59 D8 -0.01007 0.01578 0.000001000.00000 60 D9 0.28798 -0.21052 0.000001000.00000 61 D10 0.06191 0.03854 0.000001000.00000 62 D11 0.28074 -0.20761 0.000001000.00000 63 D12 0.05467 0.04145 0.000001000.00000 64 D13 0.22929 -0.21829 0.000001000.00000 65 D14 0.00115 0.02736 0.000001000.00000 66 D15 -0.00012 -0.01480 0.000001000.00000 67 D16 -0.22826 0.23085 0.000001000.00000 68 D17 -0.01900 0.01634 0.000001000.00000 69 D18 -0.02701 0.02628 0.000001000.00000 70 D19 -0.00293 0.00639 0.000001000.00000 71 D20 0.03071 0.02271 0.000001000.00000 72 D21 -0.01731 0.02772 0.000001000.00000 73 D22 0.03753 -0.01869 0.000001000.00000 74 D23 0.07117 -0.00237 0.000001000.00000 75 D24 0.02315 0.00264 0.000001000.00000 76 D25 0.00779 -0.00361 0.000001000.00000 77 D26 0.04143 0.01271 0.000001000.00000 78 D27 -0.00659 0.01772 0.000001000.00000 79 D28 0.05476 -0.00147 0.000001000.00000 80 D29 0.04752 0.00144 0.000001000.00000 81 D30 -0.03961 -0.02084 0.000001000.00000 82 D31 -0.06937 -0.01230 0.000001000.00000 83 D32 -0.04187 0.00123 0.000001000.00000 84 D33 -0.03148 -0.02893 0.000001000.00000 85 D34 -0.06124 -0.02039 0.000001000.00000 86 D35 -0.03374 -0.00686 0.000001000.00000 87 D36 -0.06150 -0.00614 0.000001000.00000 88 D37 -0.09126 0.00239 0.000001000.00000 89 D38 -0.06376 0.01592 0.000001000.00000 90 D39 0.02580 0.00261 0.000001000.00000 91 D40 0.20353 -0.16992 0.000001000.00000 92 D41 -0.02462 0.07573 0.000001000.00000 93 D42 0.05156 -0.04576 0.000001000.00000 94 D43 -0.17785 0.15773 0.000001000.00000 RFO step: Lambda0=4.311367874D-08 Lambda=-1.04597226D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506177 RMS(Int)= 0.00001969 Iteration 2 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08023 -0.00002 0.00000 -0.00020 -0.00020 2.08004 R2 2.07649 0.00001 0.00000 0.00010 0.00010 2.07659 R3 2.61153 -0.00004 0.00000 -0.00037 -0.00037 2.61116 R4 4.00409 -0.00003 0.00000 0.00151 0.00151 4.00560 R5 4.53313 0.00008 0.00000 0.00590 0.00591 4.53904 R6 4.47892 -0.00004 0.00000 -0.00256 -0.00256 4.47636 R7 2.08209 0.00000 0.00000 0.00004 0.00004 2.08213 R8 2.64090 -0.00004 0.00000 0.00002 0.00002 2.64093 R9 5.20451 0.00012 0.00000 0.02209 0.02208 5.22659 R10 2.08210 0.00000 0.00000 0.00011 0.00011 2.08221 R11 2.61155 0.00001 0.00000 -0.00004 -0.00004 2.61151 R12 2.08022 0.00000 0.00000 -0.00007 -0.00007 2.08015 R13 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R14 4.00442 -0.00003 0.00000 -0.00008 -0.00008 4.00435 R15 4.54217 -0.00011 0.00000 -0.00291 -0.00291 4.53926 R16 4.48028 -0.00008 0.00000 -0.00439 -0.00440 4.47588 R17 2.07890 -0.00001 0.00000 0.00014 0.00014 2.07903 R18 2.07801 -0.00002 0.00000 -0.00007 -0.00007 2.07795 R19 2.61362 -0.00007 0.00000 -0.00045 -0.00045 2.61317 R20 2.07826 -0.00003 0.00000 -0.00032 -0.00033 2.07794 R21 2.07910 -0.00001 0.00000 -0.00004 -0.00004 2.07906 A1 2.00229 0.00001 0.00000 0.00036 0.00036 2.00265 A2 2.11592 0.00000 0.00000 0.00039 0.00039 2.11632 A3 2.09509 -0.00002 0.00000 -0.00081 -0.00081 2.09428 A4 2.08854 -0.00001 0.00000 -0.00045 -0.00045 2.08809 A5 2.11452 0.00001 0.00000 0.00060 0.00060 2.11512 A6 2.06662 0.00001 0.00000 -0.00024 -0.00024 2.06639 A7 2.06646 0.00000 0.00000 -0.00004 -0.00004 2.06642 A8 2.11457 0.00000 0.00000 0.00035 0.00035 2.11493 A9 2.08835 0.00000 0.00000 -0.00009 -0.00009 2.08826 A10 2.11594 -0.00001 0.00000 0.00016 0.00016 2.11609 A11 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A12 2.00195 0.00002 0.00000 0.00059 0.00059 2.00253 A13 2.01265 0.00001 0.00000 -0.00058 -0.00058 2.01206 A14 2.09568 -0.00002 0.00000 -0.00150 -0.00150 2.09418 A15 2.09376 -0.00001 0.00000 0.00090 0.00090 2.09466 A16 2.09395 -0.00001 0.00000 0.00046 0.00046 2.09441 A17 2.09459 -0.00001 0.00000 -0.00031 -0.00031 2.09427 A18 2.01117 0.00003 0.00000 0.00086 0.00086 2.01203 A19 1.55283 0.00000 0.00000 -0.00205 -0.00205 1.55078 A20 1.77456 0.00000 0.00000 -0.00070 -0.00070 1.77387 A21 1.73117 0.00002 0.00000 0.00279 0.00278 1.73396 A22 1.73327 0.00001 0.00000 0.00028 0.00028 1.73355 A23 1.55340 -0.00003 0.00000 -0.00231 -0.00231 1.55109 A24 1.77389 0.00000 0.00000 0.00009 0.00010 1.77398 A25 1.57377 0.00001 0.00000 0.00047 0.00048 1.57425 A26 1.58272 0.00006 0.00000 0.00250 0.00250 1.58523 A27 1.91897 -0.00001 0.00000 -0.00020 -0.00022 1.91875 A28 1.91818 0.00002 0.00000 0.00075 0.00074 1.91892 A29 1.58742 -0.00004 0.00000 -0.00147 -0.00147 1.58595 A30 1.57539 0.00000 0.00000 -0.00160 -0.00159 1.57380 D1 2.71731 -0.00001 0.00000 -0.00064 -0.00064 2.71667 D2 -0.60289 -0.00002 0.00000 -0.00123 -0.00123 -0.60412 D3 -0.01072 0.00000 0.00000 -0.00056 -0.00056 -0.01129 D4 2.95226 0.00000 0.00000 -0.00114 -0.00115 2.95111 D5 -2.96150 -0.00002 0.00000 -0.00342 -0.00341 -2.96491 D6 0.00167 -0.00001 0.00000 -0.00202 -0.00202 -0.00035 D7 0.00367 -0.00003 0.00000 -0.00401 -0.00401 -0.00035 D8 2.96684 -0.00002 0.00000 -0.00262 -0.00262 2.96421 D9 0.60458 0.00000 0.00000 -0.00082 -0.00081 0.60377 D10 -2.95296 0.00003 0.00000 0.00142 0.00142 -2.95154 D11 -2.71764 0.00001 0.00000 0.00060 0.00060 -2.71704 D12 0.00801 0.00005 0.00000 0.00283 0.00283 0.01084 D13 -2.68773 -0.00004 0.00000 -0.01054 -0.01054 -2.69828 D14 0.00612 -0.00001 0.00000 -0.00777 -0.00777 -0.00166 D15 0.01256 -0.00010 0.00000 -0.01371 -0.01371 -0.00115 D16 2.70641 -0.00007 0.00000 -0.01094 -0.01094 2.69547 D17 -1.91819 0.00000 0.00000 -0.00127 -0.00127 -1.91946 D18 1.04479 -0.00001 0.00000 -0.00185 -0.00186 1.04293 D19 -0.92610 0.00003 0.00000 0.01092 0.01092 -0.91517 D20 -2.93882 0.00002 0.00000 0.01147 0.01147 -2.92735 D21 1.20823 0.00001 0.00000 0.00945 0.00944 1.21768 D22 1.08192 0.00004 0.00000 0.01079 0.01079 1.09270 D23 -0.93081 0.00003 0.00000 0.01134 0.01134 -0.91947 D24 -3.06694 0.00002 0.00000 0.00931 0.00931 -3.05763 D25 -3.04661 0.00003 0.00000 0.01067 0.01068 -3.03593 D26 1.22386 0.00002 0.00000 0.01122 0.01122 1.23508 D27 -0.91228 0.00000 0.00000 0.00920 0.00920 -0.90308 D28 -1.04509 0.00004 0.00000 0.00172 0.00172 -1.04336 D29 1.91588 0.00005 0.00000 0.00313 0.00314 1.91901 D30 0.90053 -0.00003 0.00000 0.00604 0.00604 0.90656 D31 -1.23768 -0.00001 0.00000 0.00599 0.00599 -1.23168 D32 3.03419 -0.00004 0.00000 0.00518 0.00518 3.03937 D33 -1.22027 -0.00001 0.00000 0.00627 0.00627 -1.21399 D34 2.92472 0.00001 0.00000 0.00623 0.00623 2.93095 D35 0.91339 -0.00002 0.00000 0.00542 0.00542 0.91881 D36 3.05519 -0.00002 0.00000 0.00617 0.00617 3.06136 D37 0.91698 0.00000 0.00000 0.00613 0.00613 0.92311 D38 -1.09434 -0.00003 0.00000 0.00531 0.00531 -1.08902 D39 0.00708 0.00000 0.00000 -0.00914 -0.00914 -0.00206 D40 1.80916 -0.00003 0.00000 -0.01025 -0.01025 1.79891 D41 -1.78017 0.00000 0.00000 -0.00748 -0.00748 -1.78765 D42 1.79337 -0.00001 0.00000 -0.00943 -0.00943 1.78394 D43 -1.78953 -0.00007 0.00000 -0.01260 -0.01260 -1.80213 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.020811 0.001800 NO RMS Displacement 0.005064 0.001200 NO Predicted change in Energy=-5.225303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203167 0.840546 1.212613 2 1 0 0.634520 -0.072860 1.649856 3 1 0 0.004997 1.646162 1.933208 4 6 0 -0.474674 0.808223 0.008966 5 1 0 -1.220289 1.587157 -0.217574 6 6 0 -0.089952 -0.061427 -1.015122 7 1 0 -0.547327 0.065162 -2.009545 8 6 0 0.982283 -0.919362 -0.860028 9 1 0 1.211966 -1.375703 0.115006 10 1 0 1.380993 -1.463274 -1.727644 11 6 0 2.132582 1.362934 0.507291 12 1 0 2.542173 1.232990 1.520080 13 1 0 1.787170 2.378888 0.267186 14 6 0 2.512346 0.503565 -0.507346 15 1 0 2.467929 0.835725 -1.554632 16 1 0 3.225165 -0.308917 -0.301958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100708 0.000000 3 H 1.098884 1.852465 0.000000 4 C 1.381767 2.167750 2.152890 0.000000 5 H 2.151533 3.111795 2.476019 1.101818 0.000000 6 C 2.421215 2.761720 3.408449 1.397518 2.152109 7 H 3.398053 3.847990 4.283681 2.152162 2.445507 8 C 2.828452 2.671521 3.916525 2.421244 3.398045 9 H 2.670988 2.094423 3.727506 2.761436 3.847729 10 H 3.916628 3.727999 4.996378 3.408666 4.283936 11 C 2.119673 2.368787 2.576835 2.711792 3.437653 12 H 2.391546 2.315432 2.603583 3.400772 4.159447 13 H 2.401957 3.041620 2.547285 2.765792 3.147482 14 C 2.898987 2.917536 3.680846 3.046585 3.897526 15 H 3.575866 3.802060 4.346018 3.332342 3.994412 16 H 3.570387 3.252191 4.380387 3.877304 4.833662 6 7 8 9 10 6 C 0.000000 7 H 1.101859 0.000000 8 C 1.381953 2.151832 0.000000 9 H 2.167834 3.112061 1.100770 0.000000 10 H 2.153263 2.476692 1.098893 1.852457 0.000000 11 C 3.047327 3.898793 2.898555 2.915743 3.680661 12 H 3.876963 4.833951 3.568022 3.247916 4.377885 13 H 3.335122 3.998339 3.577277 3.801444 4.348164 14 C 2.710906 3.436627 2.119009 2.368535 2.576343 15 H 2.763821 3.145232 2.402072 3.042294 2.548874 16 H 3.399979 4.157823 2.390524 2.316217 2.601171 11 12 13 14 15 11 C 0.000000 12 H 1.100178 0.000000 13 H 1.099602 1.858186 0.000000 14 C 1.382831 2.154856 2.154673 0.000000 15 H 2.154514 3.101159 2.482701 1.099597 0.000000 16 H 2.154926 2.482696 3.100976 1.100192 1.858173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.384672 1.414245 0.511975 2 1 0 -0.090252 1.047940 1.507312 3 1 0 -0.273678 2.498175 0.369419 4 6 0 -1.255425 0.698067 -0.286873 5 1 0 -1.843388 1.221535 -1.057771 6 6 0 -1.254766 -0.699451 -0.286465 7 1 0 -1.842514 -1.223972 -1.056869 8 6 0 -0.382839 -1.414206 0.512699 9 1 0 -0.088335 -1.046483 1.507556 10 1 0 -0.270777 -2.498202 0.371412 11 6 0 1.456128 0.691962 -0.251421 12 1 0 2.000512 1.240992 0.531269 13 1 0 1.301230 1.242965 -1.190316 14 6 0 1.455917 -0.690869 -0.252780 15 1 0 1.299744 -1.239734 -1.192711 16 1 0 2.001404 -1.241702 0.527892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764910 3.8582293 2.4541557 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0036180525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.644198 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.438D-01 DiagD=T ESCF= 19.902165 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.993527 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.596D-02 DiagD=F ESCF= -0.970005 Diff=-0.696D+01 RMSDP= 0.721D-02. It= 5 PL= 0.490D-02 DiagD=F ESCF= 3.114619 Diff= 0.408D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050097 Diff=-0.645D-01 RMSDP= 0.175D-02. It= 7 PL= 0.492D-03 DiagD=F ESCF= 3.036594 Diff=-0.135D-01 RMSDP= 0.551D-03. It= 8 PL= 0.164D-03 DiagD=F ESCF= 3.038949 Diff= 0.236D-02 RMSDP= 0.372D-03. It= 9 PL= 0.109D-03 DiagD=F ESCF= 3.038304 Diff=-0.646D-03 RMSDP= 0.666D-03. It= 10 PL= 0.671D-04 DiagD=F ESCF= 3.036900 Diff=-0.140D-02 RMSDP= 0.130D-03. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037576 Diff= 0.676D-03 RMSDP= 0.715D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037551 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037505 Diff=-0.458D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.588D-05 DiagD=F ESCF= 3.037524 Diff= 0.191D-04 RMSDP= 0.159D-04. It= 15 PL= 0.617D-05 DiagD=F ESCF= 3.037525 Diff= 0.741D-06 RMSDP= 0.608D-04. It= 16 PL= 0.287D-05 DiagD=F ESCF= 3.037512 Diff=-0.127D-04 RMSDP= 0.333D-05. It= 17 PL= 0.550D-05 DiagD=F ESCF= 3.037522 Diff= 0.957D-05 RMSDP= 0.544D-05. It= 18 PL= 0.194D-05 DiagD=F ESCF= 3.037522 Diff=-0.130D-06 RMSDP= 0.663D-05. It= 19 PL= 0.908D-06 DiagD=F ESCF= 3.037522 Diff=-0.153D-06 RMSDP= 0.222D-05. It= 20 PL= 0.548D-06 DiagD=F ESCF= 3.037522 Diff= 0.335D-07 RMSDP= 0.142D-05. 3-point extrapolation. It= 21 PL= 0.372D-06 DiagD=F ESCF= 3.037522 Diff=-0.958D-08 RMSDP= 0.309D-05. It= 22 PL= 0.146D-05 DiagD=F ESCF= 3.037522 Diff=-0.764D-08 RMSDP= 0.155D-05. It= 23 PL= 0.546D-06 DiagD=F ESCF= 3.037522 Diff= 0.147D-07 RMSDP= 0.135D-05. It= 24 PL= 0.367D-06 DiagD=F ESCF= 3.037522 Diff=-0.841D-08 RMSDP= 0.305D-05. It= 25 PL= 0.272D-06 DiagD=F ESCF= 3.037522 Diff=-0.273D-07 RMSDP= 0.356D-06. It= 26 PL= 0.134D-06 DiagD=F ESCF= 3.037522 Diff= 0.172D-07 RMSDP= 0.146D-06. It= 27 PL= 0.440D-07 DiagD=F ESCF= 3.037522 Diff=-0.110D-09 RMSDP= 0.160D-06. It= 28 PL= 0.346D-07 DiagD=F ESCF= 3.037522 Diff=-0.964D-10 RMSDP= 0.587D-07. Energy= 0.111629054159 NIter= 29. Dipole moment= 0.214586 -0.000206 0.049782 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027741 0.000022146 0.000070514 2 1 0.000011477 -0.000019512 0.000004577 3 1 0.000009352 -0.000004311 0.000005031 4 6 -0.000009883 -0.000017427 -0.000050739 5 1 -0.000011992 0.000002389 -0.000014924 6 6 0.000086301 -0.000089436 0.000002482 7 1 0.000014690 -0.000004302 0.000027038 8 6 -0.000137058 0.000032991 -0.000016148 9 1 -0.000011740 -0.000004473 -0.000008962 10 1 -0.000019405 0.000024751 0.000003058 11 6 0.000020386 0.000033288 0.000012522 12 1 -0.000007355 0.000007444 0.000018457 13 1 -0.000012191 0.000007351 0.000000712 14 6 0.000080469 0.000027532 -0.000025564 15 1 0.000019732 0.000003993 -0.000029658 16 1 -0.000005042 -0.000022425 0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137058 RMS 0.000035376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136348 RMS 0.000020356 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.08875 0.00161 0.00883 0.01310 0.01444 Eigenvalues --- 0.01727 0.02150 0.02333 0.03030 0.03837 Eigenvalues --- 0.04534 0.04768 0.05039 0.05728 0.06236 Eigenvalues --- 0.06946 0.07486 0.07949 0.08295 0.08492 Eigenvalues --- 0.08589 0.08979 0.09493 0.12798 0.15777 Eigenvalues --- 0.15842 0.17109 0.20026 0.30734 0.31119 Eigenvalues --- 0.32538 0.32691 0.32727 0.32808 0.33548 Eigenvalues --- 0.33722 0.34106 0.34210 0.41908 0.55478 Eigenvalues --- 0.57953 0.686761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01689 0.00192 -0.08539 0.40740 0.10926 R6 R7 R8 R9 R10 1 0.08723 0.00934 0.12957 0.04617 0.00515 R11 R12 R13 R14 R15 1 -0.10651 -0.01976 -0.00537 0.51554 0.15840 R16 R17 R18 R19 R20 1 0.13730 -0.00220 -0.00958 -0.08588 -0.01071 R21 A1 A2 A3 A4 1 -0.00470 0.00777 0.03725 0.02845 -0.00285 A5 A6 A7 A8 A9 1 0.03501 -0.02961 -0.02922 0.03700 -0.00663 A10 A11 A12 A13 A14 1 0.04084 0.03528 0.01268 -0.01481 0.04138 A15 A16 A17 A18 A19 1 0.05278 0.05672 0.05186 -0.01057 -0.14293 A20 A21 A22 A23 A24 1 -0.03034 -0.01620 -0.04218 -0.16681 -0.01866 A25 A26 A27 A28 A29 1 -0.04735 -0.13550 -0.01185 0.00182 -0.16091 A30 D1 D2 D3 D4 1 -0.08077 0.18267 0.19629 -0.02640 -0.01278 D5 D6 D7 D8 D9 1 -0.00068 0.00584 0.01534 0.02187 -0.21196 D10 D11 D12 D13 D14 1 0.04150 -0.20753 0.04593 -0.21762 0.02986 D15 D16 D17 D18 D19 1 -0.01855 0.22892 0.01057 0.02419 0.00985 D20 D21 D22 D23 D24 1 0.02694 0.03175 -0.01560 0.00149 0.00630 D25 D26 D27 D28 D29 1 -0.00091 0.01618 0.02099 0.00387 0.00830 D30 D31 D32 D33 D34 1 -0.02404 -0.01566 -0.00194 -0.03216 -0.02378 D35 D36 D37 D38 D39 1 -0.01006 -0.00736 0.00102 0.01474 0.00221 D40 D41 D42 D43 1 -0.17073 0.07674 -0.04468 0.15439 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00977 -0.01689 0.00006 -0.08875 2 R2 0.00785 0.00192 0.00001 0.00161 3 R3 0.05445 -0.08539 0.00001 0.00883 4 R4 -0.22294 0.40740 -0.00002 0.01310 5 R5 0.14480 0.10926 0.00001 0.01444 6 R6 0.17335 0.08723 0.00001 0.01727 7 R7 -0.00270 0.00934 0.00000 0.02150 8 R8 -0.04107 0.12957 0.00000 0.02333 9 R9 0.31834 0.04617 0.00001 0.03030 10 R10 -0.00269 0.00515 0.00000 0.03837 11 R11 0.05401 -0.10651 0.00001 0.04534 12 R12 0.01062 -0.01976 0.00000 0.04768 13 R13 0.00785 -0.00537 0.00001 0.05039 14 R14 -0.20876 0.51554 0.00001 0.05728 15 R15 0.08047 0.15840 -0.00001 0.06236 16 R16 0.15192 0.13730 -0.00001 0.06946 17 R17 0.02102 -0.00220 0.00000 0.07486 18 R18 0.02392 -0.00958 0.00000 0.07949 19 R19 0.05396 -0.08588 0.00001 0.08295 20 R20 0.02265 -0.01071 0.00001 0.08492 21 R21 0.02102 -0.00470 -0.00001 0.08589 22 A1 0.00104 0.00777 0.00001 0.08979 23 A2 -0.04966 0.03725 0.00001 0.09493 24 A3 -0.03068 0.02845 0.00002 0.12798 25 A4 -0.01268 -0.00285 -0.00001 0.15777 26 A5 -0.01346 0.03501 0.00001 0.15842 27 A6 0.02455 -0.02961 -0.00003 0.17109 28 A7 0.02525 -0.02922 -0.00001 0.20026 29 A8 -0.01540 0.03700 0.00001 0.30734 30 A9 -0.01130 -0.00663 0.00001 0.31119 31 A10 -0.04350 0.04084 0.00000 0.32538 32 A11 -0.02896 0.03528 -0.00001 0.32691 33 A12 -0.00706 0.01268 0.00001 0.32727 34 A13 -0.03611 -0.01481 0.00000 0.32808 35 A14 -0.02550 0.04138 0.00002 0.33548 36 A15 -0.02478 0.05278 -0.00001 0.33722 37 A16 -0.03558 0.05672 0.00000 0.34106 38 A17 -0.02135 0.05186 0.00001 0.34210 39 A18 -0.02955 -0.01057 -0.00003 0.41908 40 A19 0.19690 -0.14293 -0.00016 0.55478 41 A20 -0.05044 -0.03034 0.00006 0.57953 42 A21 0.05637 -0.01620 -0.00001 0.68676 43 A22 0.04819 -0.04218 0.000001000.00000 44 A23 0.17845 -0.16681 0.000001000.00000 45 A24 -0.02323 -0.01866 0.000001000.00000 46 A25 0.04018 -0.04735 0.000001000.00000 47 A26 0.18094 -0.13550 0.000001000.00000 48 A27 -0.01761 -0.01185 0.000001000.00000 49 A28 0.02930 0.00182 0.000001000.00000 50 A29 0.13935 -0.16091 0.000001000.00000 51 A30 0.03296 -0.08077 0.000001000.00000 52 D1 -0.27823 0.18267 0.000001000.00000 53 D2 -0.28608 0.19629 0.000001000.00000 54 D3 -0.05475 -0.02640 0.000001000.00000 55 D4 -0.06260 -0.01278 0.000001000.00000 56 D5 0.01176 -0.00068 0.000001000.00000 57 D6 0.00132 0.00584 0.000001000.00000 58 D7 0.00034 0.01534 0.000001000.00000 59 D8 -0.01010 0.02187 0.000001000.00000 60 D9 0.28791 -0.21196 0.000001000.00000 61 D10 0.06194 0.04150 0.000001000.00000 62 D11 0.28097 -0.20753 0.000001000.00000 63 D12 0.05500 0.04593 0.000001000.00000 64 D13 0.22855 -0.21762 0.000001000.00000 65 D14 0.00052 0.02986 0.000001000.00000 66 D15 -0.00121 -0.01855 0.000001000.00000 67 D16 -0.22924 0.22892 0.000001000.00000 68 D17 -0.01965 0.01057 0.000001000.00000 69 D18 -0.02750 0.02419 0.000001000.00000 70 D19 -0.00171 0.00985 0.000001000.00000 71 D20 0.03177 0.02694 0.000001000.00000 72 D21 -0.01627 0.03175 0.000001000.00000 73 D22 0.03852 -0.01560 0.000001000.00000 74 D23 0.07200 0.00149 0.000001000.00000 75 D24 0.02396 0.00630 0.000001000.00000 76 D25 0.00879 -0.00091 0.000001000.00000 77 D26 0.04228 0.01618 0.000001000.00000 78 D27 -0.00576 0.02099 0.000001000.00000 79 D28 0.05508 0.00387 0.000001000.00000 80 D29 0.04814 0.00830 0.000001000.00000 81 D30 -0.03936 -0.02404 0.000001000.00000 82 D31 -0.06910 -0.01566 0.000001000.00000 83 D32 -0.04161 -0.00194 0.000001000.00000 84 D33 -0.03109 -0.03216 0.000001000.00000 85 D34 -0.06083 -0.02378 0.000001000.00000 86 D35 -0.03334 -0.01006 0.000001000.00000 87 D36 -0.06108 -0.00736 0.000001000.00000 88 D37 -0.09082 0.00102 0.000001000.00000 89 D38 -0.06332 0.01474 0.000001000.00000 90 D39 0.02493 0.00221 0.000001000.00000 91 D40 0.20251 -0.17073 0.000001000.00000 92 D41 -0.02552 0.07674 0.000001000.00000 93 D42 0.05097 -0.04468 0.000001000.00000 94 D43 -0.17879 0.15439 0.000001000.00000 RFO step: Lambda0=3.849594690D-08 Lambda=-2.71729861D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098557 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08004 0.00002 0.00000 0.00008 0.00008 2.08012 R2 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R3 2.61116 0.00006 0.00000 0.00019 0.00019 2.61135 R4 4.00560 0.00001 0.00000 -0.00065 -0.00065 4.00495 R5 4.53904 0.00000 0.00000 0.00055 0.00055 4.53959 R6 4.47636 0.00001 0.00000 0.00019 0.00019 4.47655 R7 2.08213 0.00001 0.00000 0.00003 0.00003 2.08216 R8 2.64093 0.00000 0.00000 -0.00011 -0.00011 2.64082 R9 5.22659 0.00001 0.00000 -0.00095 -0.00095 5.22564 R10 2.08221 -0.00003 0.00000 -0.00005 -0.00005 2.08216 R11 2.61151 -0.00014 0.00000 -0.00013 -0.00013 2.61138 R12 2.08015 -0.00001 0.00000 -0.00002 -0.00002 2.08013 R13 2.07661 -0.00002 0.00000 -0.00003 -0.00003 2.07657 R14 4.00435 0.00004 0.00000 0.00026 0.00026 4.00461 R15 4.53926 0.00003 0.00000 0.00006 0.00006 4.53932 R16 4.47588 0.00001 0.00000 0.00037 0.00037 4.47625 R17 2.07903 0.00001 0.00000 0.00004 0.00004 2.07908 R18 2.07795 0.00001 0.00000 0.00003 0.00003 2.07798 R19 2.61317 0.00006 0.00000 0.00019 0.00019 2.61336 R20 2.07794 0.00002 0.00000 0.00005 0.00005 2.07799 R21 2.07906 0.00001 0.00000 0.00003 0.00003 2.07909 A1 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00264 A2 2.11632 -0.00001 0.00000 -0.00018 -0.00018 2.11613 A3 2.09428 0.00002 0.00000 0.00008 0.00008 2.09437 A4 2.08809 0.00001 0.00000 0.00008 0.00008 2.08818 A5 2.11512 0.00000 0.00000 -0.00004 -0.00004 2.11508 A6 2.06639 -0.00001 0.00000 -0.00004 -0.00004 2.06635 A7 2.06642 -0.00001 0.00000 -0.00006 -0.00006 2.06635 A8 2.11493 0.00002 0.00000 0.00013 0.00013 2.11505 A9 2.08826 -0.00001 0.00000 -0.00007 -0.00007 2.08819 A10 2.11609 0.00000 0.00000 0.00000 0.00000 2.11610 A11 2.09461 -0.00001 0.00000 -0.00024 -0.00024 2.09437 A12 2.00253 0.00001 0.00000 0.00009 0.00009 2.00263 A13 2.01206 0.00000 0.00000 -0.00007 -0.00007 2.01199 A14 2.09418 0.00002 0.00000 0.00005 0.00005 2.09423 A15 2.09466 -0.00001 0.00000 -0.00010 -0.00010 2.09457 A16 2.09441 0.00001 0.00000 0.00014 0.00014 2.09455 A17 2.09427 0.00001 0.00000 -0.00008 -0.00008 2.09419 A18 2.01203 -0.00001 0.00000 -0.00009 -0.00009 2.01194 A19 1.55078 0.00000 0.00000 0.00039 0.00039 1.55117 A20 1.77387 0.00000 0.00000 -0.00005 -0.00005 1.77382 A21 1.73396 -0.00001 0.00000 -0.00007 -0.00007 1.73389 A22 1.73355 0.00002 0.00000 0.00038 0.00038 1.73394 A23 1.55109 -0.00001 0.00000 0.00008 0.00008 1.55117 A24 1.77398 -0.00001 0.00000 -0.00009 -0.00009 1.77389 A25 1.57425 -0.00002 0.00000 -0.00035 -0.00035 1.57389 A26 1.58523 0.00000 0.00000 0.00061 0.00061 1.58583 A27 1.91875 0.00001 0.00000 0.00002 0.00002 1.91877 A28 1.91892 -0.00003 0.00000 0.00000 0.00000 1.91891 A29 1.58595 -0.00001 0.00000 -0.00011 -0.00011 1.58585 A30 1.57380 0.00001 0.00000 0.00016 0.00016 1.57396 D1 2.71667 0.00001 0.00000 -0.00035 -0.00035 2.71632 D2 -0.60412 0.00001 0.00000 -0.00033 -0.00033 -0.60445 D3 -0.01129 -0.00001 0.00000 -0.00004 -0.00004 -0.01133 D4 2.95111 0.00000 0.00000 -0.00002 -0.00002 2.95109 D5 -2.96491 0.00000 0.00000 0.00035 0.00035 -2.96456 D6 -0.00035 0.00000 0.00000 0.00034 0.00034 -0.00001 D7 -0.00035 0.00000 0.00000 0.00038 0.00038 0.00004 D8 2.96421 0.00000 0.00000 0.00037 0.00037 2.96459 D9 0.60377 0.00000 0.00000 0.00070 0.00070 0.60446 D10 -2.95154 -0.00001 0.00000 0.00031 0.00031 -2.95122 D11 -2.71704 0.00000 0.00000 0.00069 0.00069 -2.71635 D12 0.01084 0.00000 0.00000 0.00031 0.00031 0.01115 D13 -2.69828 -0.00001 0.00000 0.00164 0.00164 -2.69664 D14 -0.00166 0.00001 0.00000 0.00155 0.00155 -0.00011 D15 -0.00115 0.00000 0.00000 0.00131 0.00131 0.00016 D16 2.69547 0.00002 0.00000 0.00122 0.00122 2.69669 D17 -1.91946 0.00000 0.00000 0.00004 0.00004 -1.91943 D18 1.04293 0.00000 0.00000 0.00005 0.00005 1.04298 D19 -0.91517 0.00000 0.00000 -0.00167 -0.00167 -0.91684 D20 -2.92735 0.00000 0.00000 -0.00159 -0.00159 -2.92894 D21 1.21768 0.00001 0.00000 -0.00176 -0.00176 1.21592 D22 1.09270 -0.00001 0.00000 -0.00159 -0.00159 1.09111 D23 -0.91947 0.00000 0.00000 -0.00152 -0.00152 -0.92099 D24 -3.05763 0.00000 0.00000 -0.00169 -0.00169 -3.05931 D25 -3.03593 0.00001 0.00000 -0.00154 -0.00154 -3.03748 D26 1.23508 0.00001 0.00000 -0.00147 -0.00147 1.23361 D27 -0.90308 0.00002 0.00000 -0.00164 -0.00164 -0.90472 D28 -1.04336 -0.00001 0.00000 0.00037 0.00037 -1.04300 D29 1.91901 0.00000 0.00000 0.00036 0.00036 1.91937 D30 0.90656 0.00000 0.00000 -0.00193 -0.00193 0.90464 D31 -1.23168 -0.00001 0.00000 -0.00203 -0.00203 -1.23372 D32 3.03937 0.00000 0.00000 -0.00195 -0.00195 3.03742 D33 -1.21399 0.00000 0.00000 -0.00198 -0.00198 -1.21597 D34 2.93095 -0.00001 0.00000 -0.00208 -0.00208 2.92887 D35 0.91881 0.00000 0.00000 -0.00200 -0.00200 0.91682 D36 3.06136 -0.00001 0.00000 -0.00208 -0.00208 3.05928 D37 0.92311 -0.00001 0.00000 -0.00219 -0.00219 0.92092 D38 -1.08902 0.00000 0.00000 -0.00210 -0.00210 -1.09113 D39 -0.00206 0.00002 0.00000 0.00211 0.00211 0.00005 D40 1.79891 0.00000 0.00000 0.00204 0.00204 1.80095 D41 -1.78765 0.00002 0.00000 0.00195 0.00195 -1.78570 D42 1.78394 0.00001 0.00000 0.00170 0.00170 1.78564 D43 -1.80213 0.00002 0.00000 0.00138 0.00138 -1.80075 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003856 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-1.166214D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203588 0.840315 1.212805 2 1 0 0.635058 -0.073265 1.649674 3 1 0 0.005530 1.645668 1.933712 4 6 0 -0.474748 0.808079 0.009320 5 1 0 -1.220717 1.586807 -0.216828 6 6 0 -0.090128 -0.061196 -1.015044 7 1 0 -0.547665 0.065728 -2.009319 8 6 0 0.982099 -0.919132 -0.860531 9 1 0 1.211623 -1.376353 0.114115 10 1 0 1.380621 -1.462354 -1.728642 11 6 0 2.132190 1.363467 0.506863 12 1 0 2.541616 1.234947 1.519925 13 1 0 1.786511 2.379042 0.265459 14 6 0 2.512728 0.503133 -0.506799 15 1 0 2.469854 0.834488 -1.554435 16 1 0 3.224892 -0.309566 -0.299918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100750 0.000000 3 H 1.098875 1.852489 0.000000 4 C 1.381866 2.167763 2.153022 0.000000 5 H 2.151684 3.111843 2.476281 1.101831 0.000000 6 C 2.421218 2.761659 3.408474 1.397459 2.152044 7 H 3.398007 3.847906 4.283658 2.152047 2.445344 8 C 2.828507 2.671527 3.916590 2.421219 3.398012 9 H 2.671493 2.094853 3.728030 2.761625 3.847872 10 H 3.916606 3.728063 4.996350 3.408486 4.283682 11 C 2.119328 2.368886 2.576474 2.711481 3.437383 12 H 2.390907 2.315863 2.602238 3.400381 4.158758 13 H 2.402247 3.042319 2.548096 2.765289 3.147008 14 C 2.898768 2.916892 3.680696 3.047028 3.898339 15 H 3.576816 3.802211 4.347191 3.334172 3.996935 16 H 3.569151 3.250229 4.379079 3.877124 4.833899 6 7 8 9 10 6 C 0.000000 7 H 1.101832 0.000000 8 C 1.381883 2.151707 0.000000 9 H 2.167762 3.111859 1.100758 0.000000 10 H 2.153038 2.476308 1.098876 1.852488 0.000000 11 C 3.047058 3.898324 2.898748 2.916901 3.680708 12 H 3.877129 4.833870 3.569135 3.250242 4.379102 13 H 3.334100 3.996801 3.576714 3.802156 4.347127 14 C 2.711390 3.437280 2.119148 2.368729 2.576375 15 H 2.765267 3.146956 2.402103 3.042206 2.547991 16 H 3.400360 4.158736 2.390811 2.315752 2.602212 11 12 13 14 15 11 C 0.000000 12 H 1.100200 0.000000 13 H 1.099619 1.858177 0.000000 14 C 1.382930 2.154994 2.154718 0.000000 15 H 2.154713 3.101162 2.482865 1.099624 0.000000 16 H 2.154979 2.482784 3.101162 1.100208 1.858159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.383992 -1.414193 0.512241 2 1 0 0.089674 -1.047437 1.507488 3 1 0 0.272647 -2.498129 0.370066 4 6 0 1.255308 -0.698496 -0.286595 5 1 0 1.843446 -1.222328 -1.057131 6 6 0 1.255024 0.698963 -0.286614 7 1 0 1.842923 1.223016 -1.057184 8 6 0 0.383391 1.414314 0.512215 9 1 0 0.089246 1.047415 1.507469 10 1 0 0.271685 2.498221 0.370109 11 6 0 -1.455946 -0.691725 -0.252100 12 1 0 -2.000626 -1.241788 0.529689 13 1 0 -1.300629 -1.241621 -1.191596 14 6 0 -1.456134 0.691205 -0.252017 15 1 0 -1.301113 1.241244 -1.191484 16 1 0 -2.001065 1.240996 0.529801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765260 3.8581538 2.4540293 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0020886239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.631621 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.438D-01 DiagD=T ESCF= 19.908284 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.995619 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.595D-02 DiagD=F ESCF= -0.977426 Diff=-0.697D+01 RMSDP= 0.721D-02. It= 5 PL= 0.490D-02 DiagD=F ESCF= 3.114826 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050098 Diff=-0.647D-01 RMSDP= 0.175D-02. It= 7 PL= 0.492D-03 DiagD=F ESCF= 3.036577 Diff=-0.135D-01 RMSDP= 0.550D-03. It= 8 PL= 0.161D-03 DiagD=F ESCF= 3.038941 Diff= 0.236D-02 RMSDP= 0.371D-03. It= 9 PL= 0.107D-03 DiagD=F ESCF= 3.038298 Diff=-0.643D-03 RMSDP= 0.663D-03. It= 10 PL= 0.668D-04 DiagD=F ESCF= 3.036902 Diff=-0.140D-02 RMSDP= 0.130D-03. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037573 Diff= 0.671D-03 RMSDP= 0.716D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037548 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037502 Diff=-0.460D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.586D-05 DiagD=F ESCF= 3.037521 Diff= 0.193D-04 RMSDP= 0.159D-04. It= 15 PL= 0.614D-05 DiagD=F ESCF= 3.037522 Diff= 0.770D-06 RMSDP= 0.603D-04. It= 16 PL= 0.287D-05 DiagD=F ESCF= 3.037509 Diff=-0.126D-04 RMSDP= 0.326D-05. It= 17 PL= 0.538D-05 DiagD=F ESCF= 3.037519 Diff= 0.942D-05 RMSDP= 0.536D-05. It= 18 PL= 0.191D-05 DiagD=F ESCF= 3.037519 Diff=-0.126D-06 RMSDP= 0.651D-05. It= 19 PL= 0.894D-06 DiagD=F ESCF= 3.037519 Diff=-0.147D-06 RMSDP= 0.218D-05. It= 20 PL= 0.543D-06 DiagD=F ESCF= 3.037519 Diff= 0.321D-07 RMSDP= 0.140D-05. 3-point extrapolation. It= 21 PL= 0.370D-06 DiagD=F ESCF= 3.037519 Diff=-0.927D-08 RMSDP= 0.305D-05. It= 22 PL= 0.145D-05 DiagD=F ESCF= 3.037519 Diff=-0.738D-08 RMSDP= 0.152D-05. It= 23 PL= 0.538D-06 DiagD=F ESCF= 3.037519 Diff= 0.142D-07 RMSDP= 0.133D-05. It= 24 PL= 0.345D-06 DiagD=F ESCF= 3.037519 Diff=-0.814D-08 RMSDP= 0.302D-05. It= 25 PL= 0.268D-06 DiagD=F ESCF= 3.037518 Diff=-0.268D-07 RMSDP= 0.346D-06. It= 26 PL= 0.126D-06 DiagD=F ESCF= 3.037519 Diff= 0.170D-07 RMSDP= 0.140D-06. It= 27 PL= 0.399D-07 DiagD=F ESCF= 3.037519 Diff=-0.103D-09 RMSDP= 0.148D-06. It= 28 PL= 0.267D-07 DiagD=F ESCF= 3.037519 Diff=-0.782D-10 RMSDP= 0.564D-07. Energy= 0.111628935763 NIter= 29. Dipole moment= -0.214628 -0.000018 0.049767 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004502 0.000005465 0.000007487 2 1 0.000004765 0.000000666 -0.000003378 3 1 -0.000000629 -0.000001365 0.000000383 4 6 -0.000004448 -0.000002291 -0.000005490 5 1 0.000001239 0.000001926 -0.000001524 6 6 0.000002575 -0.000003299 0.000001228 7 1 0.000000940 -0.000000325 0.000001237 8 6 -0.000008911 -0.000003372 0.000002940 9 1 -0.000000777 0.000001839 -0.000000919 10 1 0.000001229 0.000002310 -0.000000117 11 6 -0.000011812 -0.000004771 0.000002625 12 1 -0.000001339 0.000000073 0.000002224 13 1 0.000000459 0.000000593 -0.000000247 14 6 0.000014933 0.000002500 -0.000006702 15 1 -0.000001024 0.000002200 0.000000178 16 1 -0.000001702 -0.000002149 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014933 RMS 0.000004089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006110 RMS 0.000001640 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.08934 0.00167 0.00868 0.01297 0.01418 Eigenvalues --- 0.01734 0.02135 0.02335 0.03014 0.03836 Eigenvalues --- 0.04515 0.04761 0.05031 0.05729 0.06215 Eigenvalues --- 0.06942 0.07476 0.07942 0.08288 0.08488 Eigenvalues --- 0.08567 0.08967 0.09479 0.12789 0.15775 Eigenvalues --- 0.15841 0.17066 0.20026 0.30732 0.31119 Eigenvalues --- 0.32538 0.32691 0.32725 0.32806 0.33549 Eigenvalues --- 0.33725 0.34106 0.34211 0.41917 0.55678 Eigenvalues --- 0.58093 0.689231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01706 0.00167 -0.08734 0.41347 0.10876 R6 R7 R8 R9 R10 1 0.08700 0.00951 0.13052 0.03947 0.00548 R11 R12 R13 R14 R15 1 -0.10560 -0.01932 -0.00521 0.51006 0.15212 R16 R17 R18 R19 R20 1 0.13266 -0.00279 -0.00965 -0.08739 -0.01057 R21 A1 A2 A3 A4 1 -0.00477 0.00818 0.03706 0.02928 -0.00237 A5 A6 A7 A8 A9 1 0.03492 -0.02999 -0.02943 0.03652 -0.00602 A10 A11 A12 A13 A14 1 0.03976 0.03474 0.01305 -0.01436 0.04204 A15 A16 A17 A18 A19 1 0.05301 0.05634 0.05218 -0.01113 -0.14593 A20 A21 A22 A23 A24 1 -0.02844 -0.01771 -0.03969 -0.16681 -0.01791 A25 A26 A27 A28 A29 1 -0.04829 -0.13874 -0.01078 0.00085 -0.16169 A30 D1 D2 D3 D4 1 -0.07750 0.18672 0.20030 -0.02526 -0.01168 D5 D6 D7 D8 D9 1 -0.00282 0.00327 0.01325 0.01934 -0.21052 D10 D11 D12 D13 D14 1 0.03922 -0.20661 0.04313 -0.21858 0.02713 D15 D16 D17 D18 D19 1 -0.01614 0.22957 0.01011 0.02369 0.00712 D20 D21 D22 D23 D24 1 0.02381 0.02960 -0.01844 -0.00175 0.00404 D25 D26 D27 D28 D29 1 -0.00277 0.01393 0.01971 0.00399 0.00789 D30 D31 D32 D33 D34 1 -0.02527 -0.01590 -0.00165 -0.03240 -0.02303 D35 D36 D37 D38 D39 1 -0.00878 -0.00804 0.00133 0.01558 0.00324 D40 D41 D42 D43 1 -0.17155 0.07415 -0.04378 0.15866 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00977 -0.01706 0.00000 -0.08934 2 R2 0.00785 0.00167 0.00000 0.00167 3 R3 0.05446 -0.08734 0.00000 0.00868 4 R4 -0.22314 0.41347 0.00000 0.01297 5 R5 0.14452 0.10876 0.00000 0.01418 6 R6 0.17309 0.08700 0.00000 0.01734 7 R7 -0.00270 0.00951 0.00000 0.02135 8 R8 -0.04106 0.13052 0.00000 0.02335 9 R9 0.31810 0.03947 0.00000 0.03014 10 R10 -0.00269 0.00548 0.00000 0.03836 11 R11 0.05403 -0.10560 0.00000 0.04515 12 R12 0.01062 -0.01932 0.00000 0.04761 13 R13 0.00785 -0.00521 0.00000 0.05031 14 R14 -0.20892 0.51006 0.00000 0.05729 15 R15 0.08023 0.15212 0.00000 0.06215 16 R16 0.15168 0.13266 0.00000 0.06942 17 R17 0.02101 -0.00279 0.00000 0.07476 18 R18 0.02393 -0.00965 0.00000 0.07942 19 R19 0.05400 -0.08739 0.00000 0.08288 20 R20 0.02264 -0.01057 0.00000 0.08488 21 R21 0.02101 -0.00477 0.00000 0.08567 22 A1 0.00100 0.00818 0.00000 0.08967 23 A2 -0.04971 0.03706 0.00000 0.09479 24 A3 -0.03067 0.02928 0.00000 0.12789 25 A4 -0.01267 -0.00237 0.00000 0.15775 26 A5 -0.01347 0.03492 0.00000 0.15841 27 A6 0.02456 -0.02999 -0.00001 0.17066 28 A7 0.02524 -0.02943 0.00000 0.20026 29 A8 -0.01537 0.03652 0.00000 0.30732 30 A9 -0.01131 -0.00602 0.00000 0.31119 31 A10 -0.04357 0.03976 0.00000 0.32538 32 A11 -0.02900 0.03474 0.00000 0.32691 33 A12 -0.00707 0.01305 0.00000 0.32725 34 A13 -0.03610 -0.01436 0.00000 0.32806 35 A14 -0.02551 0.04204 0.00000 0.33549 36 A15 -0.02487 0.05301 0.00000 0.33725 37 A16 -0.03558 0.05634 0.00000 0.34106 38 A17 -0.02138 0.05218 0.00000 0.34211 39 A18 -0.02954 -0.01113 0.00000 0.41917 40 A19 0.19688 -0.14593 -0.00001 0.55678 41 A20 -0.05036 -0.02844 0.00000 0.58093 42 A21 0.05636 -0.01771 0.00000 0.68923 43 A22 0.04824 -0.03969 0.000001000.00000 44 A23 0.17840 -0.16681 0.000001000.00000 45 A24 -0.02317 -0.01791 0.000001000.00000 46 A25 0.04020 -0.04829 0.000001000.00000 47 A26 0.18093 -0.13874 0.000001000.00000 48 A27 -0.01757 -0.01078 0.000001000.00000 49 A28 0.02927 0.00085 0.000001000.00000 50 A29 0.13929 -0.16169 0.000001000.00000 51 A30 0.03306 -0.07750 0.000001000.00000 52 D1 -0.27830 0.18672 0.000001000.00000 53 D2 -0.28607 0.20030 0.000001000.00000 54 D3 -0.05480 -0.02526 0.000001000.00000 55 D4 -0.06257 -0.01168 0.000001000.00000 56 D5 0.01172 -0.00282 0.000001000.00000 57 D6 0.00135 0.00327 0.000001000.00000 58 D7 0.00038 0.01325 0.000001000.00000 59 D8 -0.00999 0.01934 0.000001000.00000 60 D9 0.28795 -0.21052 0.000001000.00000 61 D10 0.06194 0.03922 0.000001000.00000 62 D11 0.28109 -0.20661 0.000001000.00000 63 D12 0.05508 0.04313 0.000001000.00000 64 D13 0.22868 -0.21858 0.000001000.00000 65 D14 0.00064 0.02713 0.000001000.00000 66 D15 -0.00110 -0.01614 0.000001000.00000 67 D16 -0.22914 0.22957 0.000001000.00000 68 D17 -0.01980 0.01011 0.000001000.00000 69 D18 -0.02757 0.02369 0.000001000.00000 70 D19 -0.00177 0.00712 0.000001000.00000 71 D20 0.03171 0.02381 0.000001000.00000 72 D21 -0.01630 0.02960 0.000001000.00000 73 D22 0.03844 -0.01844 0.000001000.00000 74 D23 0.07191 -0.00175 0.000001000.00000 75 D24 0.02390 0.00404 0.000001000.00000 76 D25 0.00875 -0.00277 0.000001000.00000 77 D26 0.04222 0.01393 0.000001000.00000 78 D27 -0.00579 0.01971 0.000001000.00000 79 D28 0.05516 0.00399 0.000001000.00000 80 D29 0.04830 0.00789 0.000001000.00000 81 D30 -0.03955 -0.02527 0.000001000.00000 82 D31 -0.06925 -0.01590 0.000001000.00000 83 D32 -0.04178 -0.00165 0.000001000.00000 84 D33 -0.03131 -0.03240 0.000001000.00000 85 D34 -0.06102 -0.02303 0.000001000.00000 86 D35 -0.03355 -0.00878 0.000001000.00000 87 D36 -0.06127 -0.00804 0.000001000.00000 88 D37 -0.09097 0.00133 0.000001000.00000 89 D38 -0.06350 0.01558 0.000001000.00000 90 D39 0.02510 0.00324 0.000001000.00000 91 D40 0.20260 -0.17155 0.000001000.00000 92 D41 -0.02544 0.07415 0.000001000.00000 93 D42 0.05118 -0.04378 0.000001000.00000 94 D43 -0.17860 0.15866 0.000001000.00000 RFO step: Lambda0=1.936227567D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 R2 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R3 2.61135 0.00001 0.00000 0.00001 0.00001 2.61136 R4 4.00495 0.00000 0.00000 -0.00006 -0.00006 4.00489 R5 4.53959 0.00000 0.00000 -0.00005 -0.00005 4.53954 R6 4.47655 0.00000 0.00000 -0.00009 -0.00009 4.47646 R7 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R8 2.64082 0.00000 0.00000 0.00000 0.00000 2.64081 R9 5.22564 0.00000 0.00000 0.00002 0.00002 5.22566 R10 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R11 2.61138 0.00000 0.00000 -0.00001 -0.00001 2.61137 R12 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R13 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R14 4.00461 0.00000 0.00000 0.00002 0.00002 4.00463 R15 4.53932 0.00000 0.00000 0.00008 0.00008 4.53940 R16 4.47625 0.00000 0.00000 0.00002 0.00002 4.47627 R17 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 R18 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 R19 2.61336 0.00000 0.00000 0.00001 0.00001 2.61337 R20 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R21 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A1 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A2 2.11613 0.00000 0.00000 -0.00001 -0.00001 2.11612 A3 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A4 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A5 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A6 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A7 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A8 2.11505 0.00000 0.00000 0.00001 0.00001 2.11506 A9 2.08819 0.00000 0.00000 -0.00001 -0.00001 2.08818 A10 2.11610 0.00000 0.00000 0.00000 0.00000 2.11610 A11 2.09437 0.00000 0.00000 -0.00001 -0.00001 2.09436 A12 2.00263 0.00000 0.00000 0.00001 0.00001 2.00264 A13 2.01199 0.00000 0.00000 -0.00001 -0.00001 2.01198 A14 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A15 2.09457 0.00000 0.00000 0.00000 0.00000 2.09456 A16 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A17 2.09419 0.00000 0.00000 0.00001 0.00001 2.09420 A18 2.01194 0.00000 0.00000 0.00001 0.00001 2.01195 A19 1.55117 0.00000 0.00000 -0.00002 -0.00002 1.55115 A20 1.77382 0.00000 0.00000 0.00002 0.00002 1.77383 A21 1.73389 0.00000 0.00000 0.00001 0.00001 1.73390 A22 1.73394 0.00000 0.00000 0.00001 0.00001 1.73394 A23 1.55117 0.00000 0.00000 0.00000 0.00000 1.55117 A24 1.77389 0.00000 0.00000 -0.00002 -0.00002 1.77387 A25 1.57389 0.00000 0.00000 -0.00001 -0.00001 1.57388 A26 1.58583 0.00000 0.00000 0.00000 0.00000 1.58583 A27 1.91877 0.00000 0.00000 0.00004 0.00004 1.91880 A28 1.91891 0.00000 0.00000 -0.00004 -0.00004 1.91888 A29 1.58585 0.00000 0.00000 0.00003 0.00003 1.58588 A30 1.57396 0.00000 0.00000 -0.00002 -0.00002 1.57393 D1 2.71632 0.00000 0.00000 0.00001 0.00001 2.71633 D2 -0.60445 0.00000 0.00000 0.00000 0.00000 -0.60445 D3 -0.01133 0.00000 0.00000 0.00002 0.00002 -0.01130 D4 2.95109 0.00000 0.00000 0.00001 0.00001 2.95110 D5 -2.96456 0.00000 0.00000 0.00001 0.00001 -2.96455 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D8 2.96459 0.00000 0.00000 -0.00001 -0.00001 2.96458 D9 0.60446 0.00000 0.00000 0.00000 0.00000 0.60447 D10 -2.95122 0.00000 0.00000 0.00002 0.00002 -2.95120 D11 -2.71635 0.00000 0.00000 0.00000 0.00000 -2.71635 D12 0.01115 0.00000 0.00000 0.00002 0.00002 0.01116 D13 -2.69664 0.00000 0.00000 0.00000 0.00000 -2.69664 D14 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00007 D15 0.00016 0.00000 0.00000 -0.00004 -0.00004 0.00012 D16 2.69669 0.00000 0.00000 0.00000 0.00000 2.69669 D17 -1.91943 0.00000 0.00000 -0.00001 -0.00001 -1.91943 D18 1.04298 0.00000 0.00000 -0.00002 -0.00002 1.04297 D19 -0.91684 0.00000 0.00000 0.00001 0.00001 -0.91683 D20 -2.92894 0.00000 0.00000 0.00002 0.00002 -2.92892 D21 1.21592 0.00000 0.00000 0.00002 0.00002 1.21594 D22 1.09111 0.00000 0.00000 0.00001 0.00001 1.09113 D23 -0.92099 0.00000 0.00000 0.00002 0.00002 -0.92097 D24 -3.05931 0.00000 0.00000 0.00002 0.00002 -3.05930 D25 -3.03748 0.00000 0.00000 0.00003 0.00003 -3.03745 D26 1.23361 0.00000 0.00000 0.00004 0.00004 1.23364 D27 -0.90472 0.00000 0.00000 0.00003 0.00003 -0.90469 D28 -1.04300 0.00000 0.00000 0.00000 0.00000 -1.04300 D29 1.91937 0.00000 0.00000 -0.00001 -0.00001 1.91936 D30 0.90464 0.00000 0.00000 0.00002 0.00002 0.90466 D31 -1.23372 0.00000 0.00000 0.00002 0.00002 -1.23369 D32 3.03742 0.00000 0.00000 0.00001 0.00001 3.03743 D33 -1.21597 0.00000 0.00000 0.00002 0.00002 -1.21595 D34 2.92887 0.00000 0.00000 0.00002 0.00002 2.92889 D35 0.91682 0.00000 0.00000 0.00001 0.00001 0.91683 D36 3.05928 0.00000 0.00000 0.00001 0.00001 3.05929 D37 0.92092 0.00000 0.00000 0.00001 0.00001 0.92093 D38 -1.09113 0.00000 0.00000 0.00000 0.00000 -1.09113 D39 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D40 1.80095 0.00000 0.00000 -0.00001 -0.00001 1.80094 D41 -1.78570 0.00000 0.00000 0.00002 0.00002 -1.78568 D42 1.78564 0.00000 0.00000 -0.00002 -0.00002 1.78562 D43 -1.80075 0.00000 0.00000 -0.00005 -0.00005 -1.80080 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-9.836912D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 1.0976 1.1251 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 1.0977 1.1218 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 1.3351 1.4833 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1193 2.2 1.5187 -DE/DX = 0.0 ! ! R5 R(1,13) 2.4022 1.9027 2.1541 -DE/DX = 0.0 ! ! R6 R(2,11) 2.3689 1.8537 2.1686 -DE/DX = 0.0 ! ! R7 R(4,5) 1.1018 1.1053 1.0983 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3975 1.4495 1.3378 -DE/DX = 0.0 ! ! R9 R(4,13) 2.7653 2.2063 2.9432 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1018 1.1053 1.0983 -DE/DX = 0.0 ! ! R11 R(6,8) 1.3819 1.3351 1.4832 -DE/DX = 0.0 ! ! R12 R(8,9) 1.1008 1.0976 1.1251 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0989 1.0977 1.1218 -DE/DX = 0.0 ! ! R14 R(8,14) 2.1191 2.1653 1.5187 -DE/DX = 0.0 ! ! R15 R(8,15) 2.4021 2.0509 2.154 -DE/DX = 0.0 ! ! R16 R(9,14) 2.3687 1.8959 2.1686 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1002 1.07 1.1223 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0996 1.07 1.1232 -DE/DX = 0.0 ! ! R19 R(11,14) 1.3829 1.3552 1.5184 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0996 1.07 1.1231 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1002 1.07 1.1223 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7429 114.952 107.082 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2454 123.1381 108.3677 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9984 121.91 110.4193 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6439 119.8231 117.3058 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.1849 125.6574 119.971 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.3931 114.5195 122.7195 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.3933 114.5194 122.7193 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1837 125.6572 119.9696 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.6445 119.8234 117.3047 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.2433 123.1383 108.3678 -DE/DX = 0.0 ! ! A11 A(6,8,10) 119.9984 121.91 110.4195 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.7421 114.9518 107.0829 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.2786 119.8865 106.6205 -DE/DX = 0.0 ! ! A14 A(12,11,14) 119.9905 120.2269 109.3057 -DE/DX = 0.0 ! ! A15 A(13,11,14) 120.0099 119.8865 108.5168 -DE/DX = 0.0 ! ! A16 A(11,14,15) 120.009 120.2269 108.5154 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.9885 119.8865 109.3078 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.2757 119.8865 106.6205 -DE/DX = 0.0 ! ! A19 A(2,1,11) 88.8753 57.3097 109.3134 -DE/DX = 0.0 ! ! A20 A(3,1,11) 101.6322 117.1292 109.1268 -DE/DX = 0.0 ! ! A21 A(4,1,11) 99.3444 94.8493 112.3832 -DE/DX = 0.0 ! ! A22 A(6,8,14) 99.3472 97.3069 112.3803 -DE/DX = 0.0 ! ! A23 A(9,8,14) 88.8752 61.0772 109.314 -DE/DX = 0.0 ! ! A24 A(10,8,14) 101.6364 110.6449 109.128 -DE/DX = 0.0 ! ! A25 A(1,11,12) 90.1775 91.945 108.3648 -DE/DX = 0.0 ! ! A26 A(1,11,13) 90.8615 59.8505 108.3163 -DE/DX = 0.0 ! ! A27 A(1,11,14) 109.9373 117.8135 115.3685 -DE/DX = 0.0 ! ! A28 A(8,14,11) 109.9457 106.4729 115.3677 -DE/DX = 0.0 ! ! A29 A(8,14,15) 90.8623 69.4426 108.315 -DE/DX = 0.0 ! ! A30 A(8,14,16) 90.181 93.8886 108.3663 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6335 180.0 97.8046 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.6327 0.0 -81.5148 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.649 0.0 -19.1876 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.0848 180.0 161.493 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -169.8567 180.0 179.1391 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0005 0.0 0.0791 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.002 0.0 -0.142 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 169.8582 180.0 -179.202 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 34.6331 0.0 81.4212 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -169.0926 180.0 -161.5853 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -155.6356 180.0 -97.6888 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.6387 0.0 19.3047 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) -154.5062 180.0 -115.8616 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) -0.0063 0.0 0.048 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) 0.0091 0.0 0.0476 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) 154.509 180.0 115.9571 -DE/DX = 0.0 ! ! D17 D(11,1,4,5) -109.9752 -126.2945 -141.2899 -DE/DX = 0.0 ! ! D18 D(11,1,4,6) 59.7586 53.7055 39.3908 -DE/DX = 0.0 ! ! D19 D(2,1,11,12) -52.5311 -41.1764 -40.0643 -DE/DX = 0.0 ! ! D20 D(2,1,11,13) -167.8158 -165.0144 -155.3644 -DE/DX = 0.0 ! ! D21 D(2,1,11,14) 69.6671 84.7982 82.8194 -DE/DX = 0.0 ! ! D22 D(3,1,11,12) 62.516 62.3804 76.7425 -DE/DX = 0.0 ! ! D23 D(3,1,11,13) -52.7687 -61.4576 -38.5576 -DE/DX = 0.0 ! ! D24 D(3,1,11,14) -175.2857 -171.645 -160.3738 -DE/DX = 0.0 ! ! D25 D(4,1,11,12) -174.0347 -167.8627 -160.4249 -DE/DX = 0.0 ! ! D26 D(4,1,11,13) 70.6806 68.2994 84.275 -DE/DX = 0.0 ! ! D27 D(4,1,11,14) -51.8365 -41.8881 -37.5413 -DE/DX = 0.0 ! ! D28 D(4,6,8,14) -59.7594 -60.0935 -39.4833 -DE/DX = 0.0 ! ! D29 D(7,6,8,14) 109.9719 119.9065 141.4067 -DE/DX = 0.0 ! ! D30 D(6,8,14,11) 51.8319 52.3276 37.4953 -DE/DX = 0.0 ! ! D31 D(6,8,14,15) -70.6867 -64.4022 -84.3175 -DE/DX = 0.0 ! ! D32 D(6,8,14,16) 174.0314 175.0732 160.3823 -DE/DX = 0.0 ! ! D33 D(9,8,14,11) -69.6698 -71.6469 -82.864 -DE/DX = 0.0 ! ! D34 D(9,8,14,15) 167.8117 171.6234 155.3232 -DE/DX = 0.0 ! ! D35 D(9,8,14,16) 52.5298 51.0987 40.023 -DE/DX = 0.0 ! ! D36 D(10,8,14,11) 175.2836 -179.5171 160.327 -DE/DX = 0.0 ! ! D37 D(10,8,14,15) 52.765 63.7532 38.5143 -DE/DX = 0.0 ! ! D38 D(10,8,14,16) -62.5169 -56.7714 -76.7859 -DE/DX = 0.0 ! ! D39 D(1,11,14,8) 0.0028 -6.0294 0.051 -DE/DX = 0.0 ! ! D40 D(1,11,14,15) 103.187 69.4038 121.756 -DE/DX = 0.0 ! ! D41 D(1,11,14,16) -102.3131 -110.5962 -122.3345 -DE/DX = 0.0 ! ! D42 D(12,11,14,8) 102.3096 104.5668 122.4335 -DE/DX = 0.0 ! ! D43 D(13,11,14,8) -103.1751 -75.4332 -121.6574 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203588 0.840315 1.212805 2 1 0 0.635058 -0.073265 1.649674 3 1 0 0.005530 1.645668 1.933712 4 6 0 -0.474748 0.808079 0.009320 5 1 0 -1.220717 1.586807 -0.216828 6 6 0 -0.090128 -0.061196 -1.015044 7 1 0 -0.547665 0.065728 -2.009319 8 6 0 0.982099 -0.919132 -0.860531 9 1 0 1.211623 -1.376353 0.114115 10 1 0 1.380621 -1.462354 -1.728642 11 6 0 2.132190 1.363467 0.506863 12 1 0 2.541616 1.234947 1.519925 13 1 0 1.786511 2.379042 0.265459 14 6 0 2.512728 0.503133 -0.506799 15 1 0 2.469854 0.834488 -1.554435 16 1 0 3.224892 -0.309566 -0.299918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100750 0.000000 3 H 1.098875 1.852489 0.000000 4 C 1.381866 2.167763 2.153022 0.000000 5 H 2.151684 3.111843 2.476281 1.101831 0.000000 6 C 2.421218 2.761659 3.408474 1.397459 2.152044 7 H 3.398007 3.847906 4.283658 2.152047 2.445344 8 C 2.828507 2.671527 3.916590 2.421219 3.398012 9 H 2.671493 2.094853 3.728030 2.761625 3.847872 10 H 3.916606 3.728063 4.996350 3.408486 4.283682 11 C 2.119328 2.368886 2.576474 2.711481 3.437383 12 H 2.390907 2.315863 2.602238 3.400381 4.158758 13 H 2.402247 3.042319 2.548096 2.765289 3.147008 14 C 2.898768 2.916892 3.680696 3.047028 3.898339 15 H 3.576816 3.802211 4.347191 3.334172 3.996935 16 H 3.569151 3.250229 4.379079 3.877124 4.833899 6 7 8 9 10 6 C 0.000000 7 H 1.101832 0.000000 8 C 1.381883 2.151707 0.000000 9 H 2.167762 3.111859 1.100758 0.000000 10 H 2.153038 2.476308 1.098876 1.852488 0.000000 11 C 3.047058 3.898324 2.898748 2.916901 3.680708 12 H 3.877129 4.833870 3.569135 3.250242 4.379102 13 H 3.334100 3.996801 3.576714 3.802156 4.347127 14 C 2.711390 3.437280 2.119148 2.368729 2.576375 15 H 2.765267 3.146956 2.402103 3.042206 2.547991 16 H 3.400360 4.158736 2.390811 2.315752 2.602212 11 12 13 14 15 11 C 0.000000 12 H 1.100200 0.000000 13 H 1.099619 1.858177 0.000000 14 C 1.382930 2.154994 2.154718 0.000000 15 H 2.154713 3.101162 2.482865 1.099624 0.000000 16 H 2.154979 2.482784 3.101162 1.100208 1.858159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.383992 -1.414193 0.512241 2 1 0 0.089674 -1.047437 1.507488 3 1 0 0.272647 -2.498129 0.370066 4 6 0 1.255308 -0.698496 -0.286595 5 1 0 1.843446 -1.222328 -1.057131 6 6 0 1.255024 0.698963 -0.286614 7 1 0 1.842923 1.223016 -1.057184 8 6 0 0.383391 1.414314 0.512215 9 1 0 0.089246 1.047415 1.507469 10 1 0 0.271685 2.498221 0.370109 11 6 0 -1.455946 -0.691725 -0.252100 12 1 0 -2.000626 -1.241788 0.529689 13 1 0 -1.300629 -1.241621 -1.191596 14 6 0 -1.456134 0.691205 -0.252017 15 1 0 -1.301113 1.241244 -1.191484 16 1 0 -2.001065 1.240996 0.529801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765260 3.8581538 2.4540293 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36485 -1.17076 -1.10547 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.36485 -1.17076 -1.10547 -0.89142 -0.80929 1 1 C 1S 0.35487 -0.07841 -0.49874 0.41040 0.02460 2 1PX 0.04350 -0.10222 -0.05762 -0.04630 0.15575 3 1PY 0.08987 -0.02733 -0.00599 -0.07462 0.02194 4 1PZ -0.06099 0.02355 0.06029 0.09371 -0.03696 5 2 H 1S 0.13138 -0.00526 -0.15782 0.22104 -0.03194 6 3 H 1S 0.10333 -0.01359 -0.19633 0.20637 -0.01482 7 4 C 1S 0.45889 -0.28302 -0.30674 -0.28526 0.17816 8 1PX -0.07605 -0.01308 0.08143 -0.13927 0.01460 9 1PY 0.06888 -0.05869 0.18687 -0.21654 -0.10328 10 1PZ 0.05337 -0.01553 -0.06734 0.15870 0.01345 11 5 H 1S 0.13024 -0.09536 -0.11822 -0.16011 0.10122 12 6 C 1S 0.45889 -0.28295 0.30679 -0.28530 -0.17812 13 1PX -0.07603 -0.01312 -0.08150 -0.13935 -0.01452 14 1PY -0.06891 0.05873 0.18682 0.21647 -0.10333 15 1PZ 0.05337 -0.01552 0.06734 0.15869 -0.01349 16 7 H 1S 0.13024 -0.09533 0.11824 -0.16012 -0.10118 17 8 C 1S 0.35488 -0.07828 0.49875 0.41039 -0.02468 18 1PX 0.04353 -0.10224 0.05764 -0.04635 -0.15577 19 1PY -0.08985 0.02728 -0.00597 0.07460 0.02186 20 1PZ -0.06099 0.02354 -0.06029 0.09372 0.03694 21 9 H 1S 0.13139 -0.00521 0.15782 0.22104 0.03189 22 10 H 1S 0.10334 -0.01354 0.19633 0.20637 0.01478 23 11 C 1S 0.26400 0.54664 -0.11356 -0.10611 -0.45352 24 1PX 0.04399 -0.03344 -0.03650 0.05964 0.02970 25 1PY 0.05568 0.14904 0.06615 -0.07586 0.25398 26 1PZ 0.01066 -0.00397 -0.01186 0.05238 0.00275 27 12 H 1S 0.08761 0.18737 -0.06097 -0.01113 -0.27847 28 13 H 1S 0.09486 0.17771 -0.06479 -0.04148 -0.26530 29 14 C 1S 0.26402 0.54666 0.11342 -0.10602 0.45353 30 1PX 0.04401 -0.03339 0.03650 0.05962 -0.02981 31 1PY -0.05566 -0.14904 0.06621 0.07592 0.25396 32 1PZ 0.01065 -0.00399 0.01187 0.05239 -0.00273 33 15 H 1S 0.09487 0.17773 0.06475 -0.04143 0.26530 34 16 H 1S 0.08762 0.18739 0.06092 -0.01108 0.27847 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.68410 -0.61839 -0.58399 -0.53128 -0.51040 1 1 C 1S 0.25530 0.04413 -0.00177 0.00679 0.02778 2 1PX -0.14227 0.01704 -0.09326 -0.23163 -0.00151 3 1PY -0.11881 -0.32580 -0.10587 -0.06198 -0.04887 4 1PZ 0.23368 -0.15523 0.18243 0.27604 0.15074 5 2 H 1S 0.23662 -0.16214 0.13232 0.23364 0.11660 6 3 H 1S 0.18522 0.25472 0.06523 0.04905 0.02976 7 4 C 1S -0.31560 0.00663 0.01772 -0.02415 -0.01779 8 1PX -0.05906 0.13709 0.22141 0.15999 0.15089 9 1PY 0.16465 -0.29721 0.06271 0.30082 -0.04748 10 1PZ 0.10196 -0.24489 -0.12930 -0.14885 -0.06594 11 5 H 1S -0.25889 0.26271 0.13507 0.02457 0.10890 12 6 C 1S 0.31561 0.00664 0.01773 -0.02417 -0.01779 13 1PX 0.05898 0.13697 0.22144 0.16011 0.15084 14 1PY 0.16467 0.29726 -0.06262 -0.30076 0.04754 15 1PZ -0.10197 -0.24490 -0.12930 -0.14885 -0.06588 16 7 H 1S 0.25889 0.26271 0.13508 0.02456 0.10885 17 8 C 1S -0.25530 0.04413 -0.00177 0.00679 0.02780 18 1PX 0.14230 0.01691 -0.09330 -0.23167 -0.00149 19 1PY -0.11876 0.32582 0.10582 0.06190 0.04878 20 1PZ -0.23368 -0.15523 0.18244 0.27602 0.15078 21 9 H 1S -0.23661 -0.16215 0.13232 0.23362 0.11665 22 10 H 1S -0.18523 0.25472 0.06523 0.04906 0.02969 23 11 C 1S -0.14452 0.00968 -0.00280 -0.01547 0.01363 24 1PX 0.03258 -0.01290 -0.18903 0.11705 0.11586 25 1PY 0.07666 -0.09272 -0.04919 -0.19376 0.54324 26 1PZ 0.04402 -0.12873 0.39718 -0.23796 -0.04088 27 12 H 1S -0.07143 -0.01969 0.28831 -0.09191 -0.27855 28 13 H 1S -0.11433 0.11985 -0.24038 0.23086 -0.17354 29 14 C 1S 0.14453 0.00968 -0.00280 -0.01548 0.01363 30 1PX -0.03262 -0.01294 -0.18905 0.11698 0.11602 31 1PY 0.07662 0.09273 0.04909 0.19382 -0.54320 32 1PZ -0.04404 -0.12874 0.39718 -0.23792 -0.04091 33 15 H 1S 0.11433 0.11986 -0.24038 0.23083 -0.17357 34 16 H 1S 0.07142 -0.01970 0.28831 -0.09191 -0.27852 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 1 1 C 1S 0.03826 -0.01080 0.04792 0.00890 -0.01058 2 1PX 0.08386 0.30752 0.10636 0.07103 -0.09056 3 1PY 0.45972 0.03205 0.00025 -0.31718 0.04407 4 1PZ 0.11635 0.21578 -0.29782 -0.04862 0.22251 5 2 H 1S 0.19280 0.09772 -0.23007 -0.18338 0.19719 6 3 H 1S -0.37414 -0.08507 0.05678 0.30266 -0.06766 7 4 C 1S 0.05073 0.02390 -0.06507 0.03588 0.01774 8 1PX -0.13916 0.28785 -0.24249 0.03443 0.13588 9 1PY 0.01466 -0.16824 0.01706 0.35552 0.00982 10 1PZ 0.20182 0.28765 0.19383 0.19363 -0.12362 11 5 H 1S -0.14963 0.04523 -0.28631 -0.24223 0.16435 12 6 C 1S -0.05073 0.02392 0.06507 0.03589 -0.01773 13 1PX 0.13926 0.28771 0.24250 0.03463 -0.13592 14 1PY 0.01476 0.16836 0.01722 -0.35549 0.00975 15 1PZ -0.20174 0.28774 -0.19384 0.19364 0.12363 16 7 H 1S 0.14966 0.04513 0.28635 -0.24220 -0.16437 17 8 C 1S -0.03826 -0.01079 -0.04793 0.00889 0.01058 18 1PX -0.08394 0.30760 -0.10634 0.07095 0.09055 19 1PY 0.45970 -0.03206 0.00017 0.31721 0.04413 20 1PZ -0.11625 0.21578 0.29784 -0.04852 -0.22255 21 9 H 1S -0.19276 0.09775 0.23010 -0.18333 -0.19724 22 10 H 1S 0.37413 -0.08516 -0.05681 0.30265 0.06769 23 11 C 1S 0.02215 0.00918 -0.00014 0.00239 0.00017 24 1PX -0.00023 -0.30214 0.11047 -0.15820 0.14407 25 1PY -0.00042 -0.04003 -0.00109 0.11484 0.00031 26 1PZ 0.04191 -0.19496 -0.24093 -0.04252 -0.35209 27 12 H 1S 0.03443 0.02827 -0.21536 -0.01066 -0.30968 28 13 H 1S -0.02797 0.11221 0.20498 -0.03889 0.30808 29 14 C 1S -0.02214 0.00918 0.00014 0.00239 -0.00016 30 1PX 0.00015 -0.30219 -0.11047 -0.15820 -0.14406 31 1PY -0.00054 0.03996 -0.00113 -0.11488 0.00024 32 1PZ -0.04197 -0.19494 0.24091 -0.04254 0.35214 33 15 H 1S 0.02795 0.11222 -0.20495 -0.03887 -0.30810 34 16 H 1S -0.03447 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0.19777 -0.02854 -0.01831 -0.00592 0.99727 31 1PY 0.01899 0.06712 0.06476 0.05489 0.00454 32 1PZ 0.22068 -0.01352 -0.00690 -0.00270 -0.00184 33 15 H 1S -0.00692 0.09910 -0.04280 0.53976 0.12785 34 16 H 1S -0.01354 -0.04194 0.09911 0.53833 -0.39811 31 32 33 34 31 1PY 0.95243 32 1PZ -0.00145 1.01235 33 15 H 1S 0.39263 -0.70310 0.89201 34 16 H 1S 0.39149 0.59384 -0.09452 0.89539 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.25238 2 1PX 0.00000 0.93854 3 1PY 0.00000 0.00000 0.98840 4 1PZ 0.00000 0.00000 0.00000 0.98982 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.89007 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.89762 7 4 C 1S 0.00000 1.21557 8 1PX 0.00000 0.00000 0.98460 9 1PY 0.00000 0.00000 0.00000 0.94101 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.02391 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87855 12 6 C 1S 0.00000 1.21557 13 1PX 0.00000 0.00000 0.98458 14 1PY 0.00000 0.00000 0.00000 0.94103 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.02392 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87854 17 8 C 1S 0.00000 1.25238 18 1PX 0.00000 0.00000 0.93851 19 1PY 0.00000 0.00000 0.00000 0.98841 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98982 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.89007 22 10 H 1S 0.00000 0.89762 23 11 C 1S 0.00000 0.00000 1.25009 24 1PX 0.00000 0.00000 0.00000 0.99728 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95243 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.01235 27 12 H 1S 0.00000 0.89539 28 13 H 1S 0.00000 0.00000 0.89200 29 14 C 1S 0.00000 0.00000 0.00000 1.25009 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99727 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.95243 32 1PZ 0.00000 1.01235 33 15 H 1S 0.00000 0.00000 0.89201 34 16 H 1S 0.00000 0.00000 0.00000 0.89539 Gross orbital populations: 1 1 1 C 1S 1.25238 2 1PX 0.93854 3 1PY 0.98840 4 1PZ 0.98982 5 2 H 1S 0.89007 6 3 H 1S 0.89762 7 4 C 1S 1.21557 8 1PX 0.98460 9 1PY 0.94101 10 1PZ 1.02391 11 5 H 1S 0.87855 12 6 C 1S 1.21557 13 1PX 0.98458 14 1PY 0.94103 15 1PZ 1.02392 16 7 H 1S 0.87854 17 8 C 1S 1.25238 18 1PX 0.93851 19 1PY 0.98841 20 1PZ 0.98982 21 9 H 1S 0.89007 22 10 H 1S 0.89762 23 11 C 1S 1.25009 24 1PX 0.99728 25 1PY 0.95243 26 1PZ 1.01235 27 12 H 1S 0.89539 28 13 H 1S 0.89200 29 14 C 1S 1.25009 30 1PX 0.99727 31 1PY 0.95243 32 1PZ 1.01235 33 15 H 1S 0.89201 34 16 H 1S 0.89539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169137 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890071 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165088 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878543 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169114 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890075 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897623 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212152 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895385 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892003 0.000000 0.000000 0.000000 14 C 0.000000 4.212136 0.000000 0.000000 15 H 0.000000 0.000000 0.892008 0.000000 16 H 0.000000 0.000000 0.000000 0.895393 Mulliken atomic charges: 1 1 C -0.169137 2 H 0.109929 3 H 0.102377 4 C -0.165088 5 H 0.121454 6 C -0.165103 7 H 0.121457 8 C -0.169114 9 H 0.109925 10 H 0.102377 11 C -0.212152 12 H 0.104615 13 H 0.107997 14 C -0.212136 15 H 0.107992 16 H 0.104607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043169 2 H 0.000000 3 H 0.000000 4 C -0.043634 5 H 0.000000 6 C -0.043646 7 H 0.000000 8 C 0.043189 9 H 0.000000 10 H 0.000000 11 C 0.000460 12 H 0.000000 13 H 0.000000 14 C 0.000462 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|24-Mar-2011|0||# opt=qst2 freq am1 geom=connectivity pop=full gfprint||Title Card Required||0,1|C,0.2 035875635,0.8403150296,1.2128045901|H,0.6350575252,-0.073265351,1.6496 737495|H,0.0055302042,1.6456681423,1.9337115881|C,-0.4747477311,0.8080 789779,0.0093202838|H,-1.2207173362,1.5868070824,-0.2168279758|C,-0.09 01280873,-0.0611958104,-1.0150435854|H,-0.547665227,0.0657277475,-2.00 93193007|C,0.9820990053,-0.9191318419,-0.8605311326|H,1.2116230799,-1. 3763532055,0.1141147584|H,1.3806209487,-1.4623544014,-1.7286423488|C,2 .1321903474,1.3634673903,0.5068634411|H,2.5416160004,1.2349469665,1.51 99252246|H,1.7865109447,2.3790419303,0.2654594707|C,2.5127277349,0.503 1333184,-0.5067994741|H,2.4698537127,0.8344877681,-1.5544349287|H,3.22 48920149,-0.3095663431,-0.2999179505||Version=IA32W-G03RevE.01|State=1 -A|HF=0.1116289|RMSD=0.000e+000|RMSF=4.089e-006|Thermal=0.|Dipole=0.20 84855,0.0089128,0.0706838|PG=C01 [X(C6H10)]||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 13:18:22 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,24=100,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=3/1; 7/8=1,25=1/16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\comp lab\DielsAlder\Reactants\km508_transition_QST2_gfprint.chk Charge = 0 Multiplicity = 1 C,0,0.2035875635,0.8403150296,1.2128045901 H,0,0.6350575252,-0.073265351,1.6496737495 H,0,0.0055302042,1.6456681423,1.9337115881 C,0,-0.4747477311,0.8080789779,0.0093202838 H,0,-1.2207173362,1.5868070824,-0.2168279758 C,0,-0.0901280873,-0.0611958104,-1.0150435854 H,0,-0.547665227,0.0657277475,-2.0093193007 C,0,0.9820990053,-0.9191318419,-0.8605311326 H,0,1.2116230799,-1.3763532055,0.1141147584 H,0,1.3806209487,-1.4623544014,-1.7286423488 C,0,2.1321903474,1.3634673903,0.5068634411 H,0,2.5416160004,1.2349469665,1.5199252246 H,0,1.7865109447,2.3790419303,0.2654594707 C,0,2.5127277349,0.5031333184,-0.5067994741 H,0,2.4698537127,0.8344877681,-1.5544349287 H,0,3.2248920149,-0.3095663431,-0.2999179505 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.4022 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.3689 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R9 R(4,13) 2.7653 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(8,14) 2.1191 calculate D2E/DX2 analytically ! ! R15 R(8,15) 2.4021 calculate D2E/DX2 analytically ! ! R16 R(9,14) 2.3687 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7429 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2454 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9984 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6439 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.1849 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.3931 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.3933 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.1837 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.6445 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.2433 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 119.9984 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.7421 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 115.2786 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 119.9905 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 120.0099 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 120.009 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 119.9885 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.2757 calculate D2E/DX2 analytically ! ! A19 A(2,1,11) 88.8753 calculate D2E/DX2 analytically ! ! A20 A(3,1,11) 101.6322 calculate D2E/DX2 analytically ! ! A21 A(4,1,11) 99.3444 calculate D2E/DX2 analytically ! ! A22 A(6,8,14) 99.3472 calculate D2E/DX2 analytically ! ! A23 A(9,8,14) 88.8752 calculate D2E/DX2 analytically ! ! A24 A(10,8,14) 101.6364 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 90.1775 calculate D2E/DX2 analytically ! ! A26 A(1,11,13) 90.8615 calculate D2E/DX2 analytically ! ! A27 A(1,11,14) 109.9373 calculate D2E/DX2 analytically ! ! A28 A(8,14,11) 109.9457 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 90.8623 calculate D2E/DX2 analytically ! ! A30 A(8,14,16) 90.181 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.6335 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.6327 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.649 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 169.0848 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -169.8567 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -0.0005 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.002 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 169.8582 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 34.6331 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -169.0926 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -155.6356 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.6387 calculate D2E/DX2 analytically ! ! D13 D(12,11,14,15) -154.5062 calculate D2E/DX2 analytically ! ! D14 D(12,11,14,16) -0.0063 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) 0.0091 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) 154.509 calculate D2E/DX2 analytically ! ! D17 D(11,1,4,5) -109.9752 calculate D2E/DX2 analytically ! ! D18 D(11,1,4,6) 59.7586 calculate D2E/DX2 analytically ! ! D19 D(2,1,11,12) -52.5311 calculate D2E/DX2 analytically ! ! D20 D(2,1,11,13) -167.8158 calculate D2E/DX2 analytically ! ! D21 D(2,1,11,14) 69.6671 calculate D2E/DX2 analytically ! ! D22 D(3,1,11,12) 62.516 calculate D2E/DX2 analytically ! ! D23 D(3,1,11,13) -52.7687 calculate D2E/DX2 analytically ! ! D24 D(3,1,11,14) -175.2857 calculate D2E/DX2 analytically ! ! D25 D(4,1,11,12) -174.0347 calculate D2E/DX2 analytically ! ! D26 D(4,1,11,13) 70.6806 calculate D2E/DX2 analytically ! ! D27 D(4,1,11,14) -51.8365 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,14) -59.7594 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,14) 109.9719 calculate D2E/DX2 analytically ! ! D30 D(6,8,14,11) 51.8319 calculate D2E/DX2 analytically ! ! D31 D(6,8,14,15) -70.6867 calculate D2E/DX2 analytically ! ! D32 D(6,8,14,16) 174.0314 calculate D2E/DX2 analytically ! ! D33 D(9,8,14,11) -69.6698 calculate D2E/DX2 analytically ! ! D34 D(9,8,14,15) 167.8117 calculate D2E/DX2 analytically ! ! D35 D(9,8,14,16) 52.5298 calculate D2E/DX2 analytically ! ! D36 D(10,8,14,11) 175.2836 calculate D2E/DX2 analytically ! ! D37 D(10,8,14,15) 52.765 calculate D2E/DX2 analytically ! ! D38 D(10,8,14,16) -62.5169 calculate D2E/DX2 analytically ! ! D39 D(1,11,14,8) 0.0028 calculate D2E/DX2 analytically ! ! D40 D(1,11,14,15) 103.187 calculate D2E/DX2 analytically ! ! D41 D(1,11,14,16) -102.3131 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,8) 102.3096 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,8) -103.1751 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 0.203588 0.840315 1.212805 2 1 0 0.635058 -0.073265 1.649674 3 1 0 0.005530 1.645668 1.933712 4 6 0 -0.474748 0.808079 0.009320 5 1 0 -1.220717 1.586807 -0.216828 6 6 0 -0.090128 -0.061196 -1.015044 7 1 0 -0.547665 0.065728 -2.009319 8 6 0 0.982099 -0.919132 -0.860531 9 1 0 1.211623 -1.376353 0.114115 10 1 0 1.380621 -1.462354 -1.728642 11 6 0 2.132190 1.363467 0.506863 12 1 0 2.541616 1.234947 1.519925 13 1 0 1.786511 2.379042 0.265459 14 6 0 2.512728 0.503133 -0.506799 15 1 0 2.469854 0.834488 -1.554435 16 1 0 3.224892 -0.309566 -0.299918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100750 0.000000 3 H 1.098875 1.852489 0.000000 4 C 1.381866 2.167763 2.153022 0.000000 5 H 2.151684 3.111843 2.476281 1.101831 0.000000 6 C 2.421218 2.761659 3.408474 1.397459 2.152044 7 H 3.398007 3.847906 4.283658 2.152047 2.445344 8 C 2.828507 2.671527 3.916590 2.421219 3.398012 9 H 2.671493 2.094853 3.728030 2.761625 3.847872 10 H 3.916606 3.728063 4.996350 3.408486 4.283682 11 C 2.119328 2.368886 2.576474 2.711481 3.437383 12 H 2.390907 2.315863 2.602238 3.400381 4.158758 13 H 2.402247 3.042319 2.548096 2.765289 3.147008 14 C 2.898768 2.916892 3.680696 3.047028 3.898339 15 H 3.576816 3.802211 4.347191 3.334172 3.996935 16 H 3.569151 3.250229 4.379079 3.877124 4.833899 6 7 8 9 10 6 C 0.000000 7 H 1.101832 0.000000 8 C 1.381883 2.151707 0.000000 9 H 2.167762 3.111859 1.100758 0.000000 10 H 2.153038 2.476308 1.098876 1.852488 0.000000 11 C 3.047058 3.898324 2.898748 2.916901 3.680708 12 H 3.877129 4.833870 3.569135 3.250242 4.379102 13 H 3.334100 3.996801 3.576714 3.802156 4.347127 14 C 2.711390 3.437280 2.119148 2.368729 2.576375 15 H 2.765267 3.146956 2.402103 3.042206 2.547991 16 H 3.400360 4.158736 2.390811 2.315752 2.602212 11 12 13 14 15 11 C 0.000000 12 H 1.100200 0.000000 13 H 1.099619 1.858177 0.000000 14 C 1.382930 2.154994 2.154718 0.000000 15 H 2.154713 3.101162 2.482865 1.099624 0.000000 16 H 2.154979 2.482784 3.101162 1.100208 1.858159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.383992 -1.414193 0.512241 2 1 0 0.089674 -1.047437 1.507488 3 1 0 0.272647 -2.498129 0.370066 4 6 0 1.255308 -0.698496 -0.286595 5 1 0 1.843446 -1.222328 -1.057131 6 6 0 1.255024 0.698963 -0.286614 7 1 0 1.842923 1.223016 -1.057184 8 6 0 0.383391 1.414314 0.512215 9 1 0 0.089246 1.047415 1.507469 10 1 0 0.271685 2.498221 0.370109 11 6 0 -1.455946 -0.691725 -0.252100 12 1 0 -2.000626 -1.241788 0.529689 13 1 0 -1.300629 -1.241621 -1.191596 14 6 0 -1.456134 0.691205 -0.252017 15 1 0 -1.301113 1.241244 -1.191484 16 1 0 -2.001065 1.240996 0.529801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765260 3.8581538 2.4540293 Standard basis: VSTO-3G (5D, 7F) AO basis set: Atom C1 Shell 1 SP 3 bf 1 - 4 0.725640169162 -2.672438330115 0.967994734290 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H2 Shell 2 S 3 bf 5 - 5 0.169459869855 -1.979369319650 2.848739247867 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H3 Shell 3 S 3 bf 6 - 6 0.515227356892 -4.720779076305 0.699322480101 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C4 Shell 4 SP 3 bf 7 - 10 2.372187740477 -1.319965876981 -0.541586291053 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H5 Shell 5 S 3 bf 11 - 11 3.483608143180 -2.309864288460 -1.997687178829 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C6 Shell 6 SP 3 bf 12 - 15 2.371652509960 1.320849272832 -0.541622600689 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H7 Shell 7 S 3 bf 16 - 16 3.482619546006 2.311165819146 -1.997788669068 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C8 Shell 8 SP 3 bf 17 - 20 0.724503891251 2.672665991299 0.967945496589 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H9 Shell 9 S 3 bf 21 - 21 0.168650885588 1.979328209962 2.848704023476 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H10 Shell 10 S 3 bf 22 - 22 0.513410567413 4.720954243874 0.699404763529 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C11 Shell 11 SP 3 bf 23 - 26 -2.751338973261 -1.307170851940 -0.476400336495 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H12 Shell 12 S 3 bf 27 - 27 -3.780636086907 -2.346639049725 1.000967860303 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H13 Shell 13 S 3 bf 28 - 28 -2.457832036487 -2.346323382641 -2.251790663589 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C14 Shell 14 SP 3 bf 29 - 32 -2.751694660845 1.306188450020 -0.476242875190 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H15 Shell 15 S 3 bf 33 - 33 -2.458747789174 2.345612129452 -2.251579272515 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H16 Shell 16 S 3 bf 34 - 34 -3.781464516832 2.345142783655 1.001178644013 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0020886239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: H:\comp lab\DielsAlder\Reactants\km508_transition_QST2_gfprint.chk Initial guess orbital symmetries: Occupied (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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788167 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427502 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070866 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025939 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037710 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037602 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037506 Diff=-0.962D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037531 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037526 Diff=-0.537D-05 RMSDP= 0.633D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037520 Diff=-0.522D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037530 Diff= 0.950D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037525 Diff=-0.489D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037511 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037520 Diff= 0.873D-05 RMSDP= 0.554D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037519 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.682D-06 DiagD=F ESCF= 3.037518 Diff=-0.441D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.448D-06 DiagD=F ESCF= 3.037519 Diff= 0.249D-06 RMSDP= 0.994D-06. It= 18 PL= 0.425D-06 DiagD=F ESCF= 3.037519 Diff= 0.151D-07 RMSDP= 0.684D-06. It= 19 PL= 0.210D-06 DiagD=F ESCF= 3.037519 Diff=-0.235D-07 RMSDP= 0.518D-06. It= 20 PL= 0.148D-06 DiagD=F ESCF= 3.037519 Diff=-0.133D-08 RMSDP= 0.392D-06. 3-point extrapolation. It= 21 PL= 0.122D-06 DiagD=F ESCF= 3.037519 Diff=-0.763D-09 RMSDP= 0.117D-05. It= 22 PL= 0.536D-06 DiagD=F ESCF= 3.037519 Diff=-0.246D-09 RMSDP= 0.442D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.037519 Diff= 0.513D-09 RMSDP= 0.333D-06. It= 24 PL= 0.987D-07 DiagD=F ESCF= 3.037519 Diff=-0.547D-09 RMSDP= 0.937D-06. It= 25 PL= 0.409D-07 DiagD=F ESCF= 3.037519 Diff=-0.254D-08 RMSDP= 0.274D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 6 J= 1 Difference= 7.4806525140D-05 Max difference between analytic and numerical forces: I= 41 Difference= 9.1431399132D-05 Energy= 0.111628935762 NIter= 26. Dipole moment= -0.214628 -0.000018 0.049767 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36485 -1.17076 -1.10547 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.36485 -1.17076 -1.10547 -0.89142 -0.80929 1 1 C 1S 0.35487 -0.07841 -0.49874 0.41040 0.02460 2 1PX 0.04349 -0.10222 -0.05762 -0.04630 0.15575 3 1PY 0.08987 -0.02733 -0.00599 -0.07462 0.02194 4 1PZ -0.06099 0.02355 0.06029 0.09371 -0.03696 5 2 H 1S 0.13138 -0.00526 -0.15782 0.22104 -0.03194 6 3 H 1S 0.10333 -0.01359 -0.19633 0.20637 -0.01482 7 4 C 1S 0.45889 -0.28302 -0.30674 -0.28526 0.17816 8 1PX -0.07605 -0.01308 0.08143 -0.13927 0.01460 9 1PY 0.06888 -0.05869 0.18687 -0.21654 -0.10328 10 1PZ 0.05337 -0.01553 -0.06734 0.15870 0.01345 11 5 H 1S 0.13024 -0.09536 -0.11822 -0.16011 0.10122 12 6 C 1S 0.45889 -0.28295 0.30679 -0.28530 -0.17812 13 1PX -0.07603 -0.01312 -0.08150 -0.13935 -0.01452 14 1PY -0.06891 0.05873 0.18682 0.21647 -0.10333 15 1PZ 0.05337 -0.01552 0.06734 0.15869 -0.01349 16 7 H 1S 0.13024 -0.09533 0.11824 -0.16012 -0.10118 17 8 C 1S 0.35488 -0.07828 0.49875 0.41039 -0.02468 18 1PX 0.04353 -0.10224 0.05764 -0.04635 -0.15577 19 1PY -0.08985 0.02728 -0.00597 0.07460 0.02186 20 1PZ -0.06099 0.02354 -0.06029 0.09372 0.03694 21 9 H 1S 0.13139 -0.00521 0.15782 0.22104 0.03189 22 10 H 1S 0.10334 -0.01354 0.19633 0.20637 0.01478 23 11 C 1S 0.26400 0.54664 -0.11356 -0.10611 -0.45352 24 1PX 0.04399 -0.03344 -0.03650 0.05964 0.02970 25 1PY 0.05568 0.14904 0.06615 -0.07586 0.25398 26 1PZ 0.01066 -0.00397 -0.01186 0.05238 0.00275 27 12 H 1S 0.08761 0.18737 -0.06097 -0.01113 -0.27847 28 13 H 1S 0.09486 0.17771 -0.06479 -0.04148 -0.26530 29 14 C 1S 0.26402 0.54666 0.11342 -0.10602 0.45353 30 1PX 0.04401 -0.03339 0.03650 0.05962 -0.02981 31 1PY -0.05566 -0.14904 0.06621 0.07592 0.25396 32 1PZ 0.01065 -0.00399 0.01187 0.05239 -0.00273 33 15 H 1S 0.09487 0.17773 0.06475 -0.04143 0.26530 34 16 H 1S 0.08762 0.18739 0.06092 -0.01108 0.27847 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.68410 -0.61839 -0.58399 -0.53128 -0.51040 1 1 C 1S 0.25530 0.04413 -0.00177 0.00679 0.02778 2 1PX -0.14227 0.01704 -0.09326 -0.23163 -0.00151 3 1PY -0.11881 -0.32580 -0.10587 -0.06198 -0.04887 4 1PZ 0.23368 -0.15523 0.18243 0.27604 0.15074 5 2 H 1S 0.23662 -0.16214 0.13232 0.23364 0.11660 6 3 H 1S 0.18522 0.25472 0.06523 0.04905 0.02976 7 4 C 1S -0.31560 0.00663 0.01772 -0.02415 -0.01779 8 1PX -0.05906 0.13709 0.22141 0.15999 0.15089 9 1PY 0.16465 -0.29721 0.06271 0.30082 -0.04748 10 1PZ 0.10196 -0.24489 -0.12930 -0.14885 -0.06594 11 5 H 1S -0.25889 0.26271 0.13507 0.02457 0.10890 12 6 C 1S 0.31561 0.00664 0.01773 -0.02417 -0.01779 13 1PX 0.05898 0.13697 0.22144 0.16011 0.15084 14 1PY 0.16467 0.29726 -0.06262 -0.30076 0.04754 15 1PZ -0.10197 -0.24490 -0.12930 -0.14885 -0.06588 16 7 H 1S 0.25889 0.26271 0.13508 0.02456 0.10885 17 8 C 1S -0.25530 0.04413 -0.00177 0.00679 0.02780 18 1PX 0.14230 0.01691 -0.09330 -0.23167 -0.00149 19 1PY -0.11876 0.32582 0.10582 0.06190 0.04878 20 1PZ -0.23368 -0.15523 0.18244 0.27602 0.15078 21 9 H 1S -0.23661 -0.16215 0.13232 0.23362 0.11665 22 10 H 1S -0.18523 0.25472 0.06523 0.04906 0.02969 23 11 C 1S -0.14452 0.00968 -0.00280 -0.01547 0.01363 24 1PX 0.03258 -0.01290 -0.18903 0.11705 0.11586 25 1PY 0.07666 -0.09272 -0.04919 -0.19376 0.54324 26 1PZ 0.04402 -0.12873 0.39718 -0.23796 -0.04088 27 12 H 1S -0.07143 -0.01969 0.28831 -0.09191 -0.27855 28 13 H 1S -0.11433 0.11985 -0.24038 0.23086 -0.17354 29 14 C 1S 0.14453 0.00968 -0.00280 -0.01548 0.01363 30 1PX -0.03262 -0.01294 -0.18905 0.11698 0.11602 31 1PY 0.07662 0.09273 0.04909 0.19382 -0.54320 32 1PZ -0.04404 -0.12874 0.39718 -0.23792 -0.04091 33 15 H 1S 0.11433 0.11986 -0.24038 0.23083 -0.17357 34 16 H 1S 0.07142 -0.01970 0.28831 -0.09191 -0.27852 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 1 1 C 1S 0.03826 -0.01080 0.04792 0.00890 -0.01058 2 1PX 0.08386 0.30752 0.10636 0.07103 -0.09056 3 1PY 0.45972 0.03205 0.00025 -0.31718 0.04407 4 1PZ 0.11635 0.21578 -0.29782 -0.04862 0.22251 5 2 H 1S 0.19280 0.09772 -0.23007 -0.18338 0.19719 6 3 H 1S -0.37414 -0.08507 0.05678 0.30266 -0.06766 7 4 C 1S 0.05073 0.02390 -0.06507 0.03588 0.01774 8 1PX -0.13916 0.28785 -0.24249 0.03443 0.13588 9 1PY 0.01466 -0.16824 0.01706 0.35552 0.00982 10 1PZ 0.20182 0.28765 0.19383 0.19363 -0.12362 11 5 H 1S -0.14963 0.04523 -0.28631 -0.24223 0.16435 12 6 C 1S -0.05073 0.02392 0.06507 0.03589 -0.01773 13 1PX 0.13926 0.28771 0.24250 0.03463 -0.13592 14 1PY 0.01476 0.16836 0.01722 -0.35549 0.00975 15 1PZ -0.20174 0.28774 -0.19384 0.19364 0.12363 16 7 H 1S 0.14966 0.04513 0.28635 -0.24220 -0.16437 17 8 C 1S -0.03826 -0.01079 -0.04793 0.00889 0.01058 18 1PX -0.08394 0.30760 -0.10634 0.07095 0.09055 19 1PY 0.45970 -0.03206 0.00017 0.31721 0.04413 20 1PZ -0.11625 0.21578 0.29784 -0.04852 -0.22255 21 9 H 1S -0.19276 0.09775 0.23010 -0.18333 -0.19724 22 10 H 1S 0.37413 -0.08516 -0.05681 0.30265 0.06769 23 11 C 1S 0.02215 0.00918 -0.00014 0.00239 0.00017 24 1PX -0.00023 -0.30214 0.11047 -0.15820 0.14407 25 1PY -0.00042 -0.04003 -0.00109 0.11484 0.00031 26 1PZ 0.04191 -0.19496 -0.24093 -0.04252 -0.35209 27 12 H 1S 0.03443 0.02827 -0.21536 -0.01066 -0.30968 28 13 H 1S -0.02797 0.11221 0.20498 -0.03889 0.30808 29 14 C 1S -0.02214 0.00918 0.00014 0.00239 -0.00016 30 1PX 0.00015 -0.30219 -0.11047 -0.15820 -0.14406 31 1PY -0.00054 0.03996 -0.00113 -0.11488 0.00024 32 1PZ -0.04197 -0.19494 0.24091 -0.04254 0.35214 33 15 H 1S 0.02795 0.11222 -0.20495 -0.03887 -0.30810 34 16 H 1S -0.03447 0.02831 0.21536 -0.01063 0.30971 16 17 18 19 20 (A)--O (A)--O (A)--V (A)--V (A)--V EIGENVALUES -- -0.32501 -0.32395 0.02316 0.03378 0.10687 1 1 C 1S -0.03708 0.05432 -0.08908 0.00675 0.04340 2 1PX 0.01311 -0.46689 0.48324 0.02892 -0.35842 3 1PY -0.02687 0.16109 -0.15328 0.00199 0.12584 4 1PZ -0.04387 -0.25170 0.27137 -0.01002 -0.15402 5 2 H 1S -0.11323 -0.00163 0.02849 0.10597 -0.03950 6 3 H 1S 0.00950 -0.05607 0.01642 0.00345 0.04577 7 4 C 1S 0.00637 -0.00392 0.00908 -0.01858 0.06636 8 1PX 0.35090 -0.19140 -0.21282 -0.35817 0.29202 9 1PY -0.02666 0.04129 0.03393 0.00793 0.02459 10 1PZ 0.29988 -0.24824 -0.19067 -0.29761 0.28567 11 5 H 1S -0.00383 0.06712 -0.04746 0.01016 -0.00232 12 6 C 1S 0.00631 0.00404 0.00906 0.01860 -0.06637 13 1PX 0.34716 0.19808 -0.21339 0.35781 -0.29205 14 1PY 0.02602 0.04191 -0.03404 0.00803 0.02445 15 1PZ 0.29505 0.25393 -0.19115 0.29727 -0.28569 16 7 H 1S -0.00253 -0.06716 -0.04743 -0.01026 0.00233 17 8 C 1S -0.03604 -0.05504 -0.08908 -0.00691 -0.04344 18 1PX 0.00409 0.46695 0.48317 -0.02804 0.35847 19 1PY 0.02377 0.16170 0.15342 0.00226 0.12598 20 1PZ -0.04871 0.25080 0.27134 0.01052 0.15408 21 9 H 1S -0.11325 -0.00052 0.02867 -0.10593 0.03948 22 10 H 1S 0.00841 0.05622 0.01645 -0.00343 -0.04574 23 11 C 1S 0.06637 -0.01737 0.03272 -0.09666 -0.07856 24 1PX 0.46941 0.23688 0.23678 -0.46108 -0.35323 25 1PY -0.10827 0.01427 -0.03436 0.06690 0.04602 26 1PZ 0.18049 0.11150 0.09809 -0.18765 -0.14474 27 12 H 1S 0.00190 -0.06699 0.06449 0.07385 0.01106 28 13 H 1S 0.01916 -0.09110 0.05598 0.05794 0.01802 29 14 C 1S 0.06606 0.01864 0.03257 0.09675 0.07859 30 1PX 0.47382 -0.22777 0.23588 0.46146 0.35328 31 1PY 0.10810 0.01630 0.03429 0.06710 0.04615 32 1PZ 0.18259 -0.10799 0.09772 0.18781 0.14475 33 15 H 1S 0.01740 0.09149 0.05610 -0.05787 -0.01802 34 16 H 1S 0.00060 0.06703 0.06462 -0.07375 -0.01103 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15321 0.15511 0.16103 0.16359 0.16855 1 1 C 1S 0.01799 -0.00172 -0.02268 0.32142 -0.03951 2 1PX -0.05738 0.01023 0.05598 0.03708 0.01431 3 1PY 0.16265 -0.00960 0.33176 -0.05193 -0.01953 4 1PZ 0.27151 -0.02028 0.19457 0.01891 -0.00554 5 2 H 1S -0.30554 0.02201 -0.24045 -0.25792 0.05347 6 3 H 1S 0.16638 -0.00976 0.35141 -0.29307 0.02403 7 4 C 1S -0.13932 0.01647 0.01873 -0.35093 0.03522 8 1PX -0.19599 0.01585 -0.11510 -0.01209 -0.00390 9 1PY 0.10144 -0.01043 0.31452 -0.03295 -0.02694 10 1PZ 0.18992 -0.02439 0.04701 0.05510 -0.02547 11 5 H 1S 0.40811 -0.04641 0.22157 0.31758 -0.05246 12 6 C 1S -0.13930 0.01647 -0.01876 0.35094 -0.03527 13 1PX -0.19594 0.01583 0.11492 0.01209 0.00398 14 1PY -0.10156 0.01044 0.31454 -0.03292 -0.02700 15 1PZ 0.18995 -0.02439 -0.04698 -0.05509 0.02538 16 7 H 1S 0.40812 -0.04640 -0.22149 -0.31759 0.05244 17 8 C 1S 0.01798 -0.00172 0.02268 -0.32149 0.03982 18 1PX -0.05734 0.01023 -0.05611 -0.03708 -0.01429 19 1PY -0.16274 0.00961 0.33174 -0.05196 -0.01944 20 1PZ 0.27154 -0.02027 -0.19451 -0.01894 0.00563 21 9 H 1S -0.30559 0.02200 0.24040 0.25797 -0.05371 22 10 H 1S 0.16645 -0.00976 -0.35140 0.29313 -0.02434 23 11 C 1S 0.00494 0.01789 0.04406 0.03140 0.40154 24 1PX -0.02131 -0.17664 0.00217 -0.07380 -0.16229 25 1PY -0.00841 -0.01796 0.02354 -0.02301 -0.09069 26 1PZ 0.03753 0.42185 0.00602 -0.02338 -0.03759 27 12 H 1S -0.03890 -0.39690 -0.02255 -0.04632 -0.39656 28 13 H 1S 0.03013 0.35784 -0.01771 -0.04306 -0.36681 29 14 C 1S 0.00496 0.01790 -0.04406 -0.03140 -0.40150 30 1PX -0.02133 -0.17666 -0.00217 0.07382 0.16234 31 1PY 0.00839 0.01787 0.02354 -0.02298 -0.09061 32 1PZ 0.03753 0.42190 -0.00601 0.02338 0.03760 33 15 H 1S 0.03013 0.35786 0.01772 0.04307 0.36677 34 16 H 1S -0.03892 -0.39695 0.02254 0.04631 0.39651 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.16977 0.18787 0.18947 0.19150 0.20523 1 1 C 1S -0.39901 0.00767 0.11677 0.13289 -0.00951 2 1PX -0.00628 -0.09189 0.08645 -0.17087 -0.00579 3 1PY 0.13812 -0.16868 0.39657 -0.10584 0.00976 4 1PZ -0.10840 -0.02874 0.03584 0.34360 0.00219 5 2 H 1S 0.32034 0.03267 -0.18951 -0.36543 -0.00090 6 3 H 1S 0.40677 -0.15258 0.23929 -0.14995 0.01300 7 4 C 1S 0.05345 0.00639 -0.04474 0.29252 -0.02486 8 1PX -0.09244 -0.06593 0.21914 -0.02331 -0.00582 9 1PY -0.08165 0.00760 0.00075 0.00322 -0.05559 10 1PZ 0.12206 0.10895 -0.24253 -0.11336 0.00214 11 5 H 1S 0.04664 0.08914 -0.20482 -0.25480 -0.00175 12 6 C 1S 0.05335 0.00638 -0.04481 -0.29258 0.02400 13 1PX -0.09245 -0.06592 0.21918 0.02329 0.00608 14 1PY 0.08161 -0.00764 -0.00065 0.00317 -0.05638 15 1PZ 0.12210 0.10896 -0.24251 0.11341 -0.00223 16 7 H 1S 0.04673 0.08916 -0.20478 0.25491 0.00244 17 8 C 1S -0.39893 0.00766 0.11675 -0.13287 0.00982 18 1PX -0.00626 -0.09195 0.08664 0.17094 0.00651 19 1PY -0.13814 0.16863 -0.39656 -0.10570 0.00956 20 1PZ -0.10843 -0.02876 0.03573 -0.34367 -0.00312 21 9 H 1S 0.32027 0.03269 -0.18942 0.36549 0.00139 22 10 H 1S 0.40671 -0.15257 0.23931 0.14989 -0.01308 23 11 C 1S -0.03915 -0.30640 -0.13561 -0.02123 0.05717 24 1PX 0.02701 0.05643 0.00999 -0.03383 -0.17752 25 1PY 0.02795 0.28604 0.12077 -0.04249 0.18016 26 1PZ 0.01187 0.05036 0.00743 0.00605 0.47606 27 12 H 1S 0.03808 0.31747 0.14546 -0.01862 -0.27901 28 13 H 1S 0.04582 0.36247 0.14860 0.01013 0.35237 29 14 C 1S -0.03943 -0.30639 -0.13558 0.02128 -0.05718 30 1PX 0.02715 0.05659 0.01005 0.03383 0.17743 31 1PY -0.02805 -0.28606 -0.12083 -0.04242 0.18026 32 1PZ 0.01191 0.05035 0.00742 -0.00605 -0.47598 33 15 H 1S 0.04611 0.36248 0.14861 -0.01019 -0.35232 34 16 H 1S 0.03838 0.31747 0.14547 0.01855 0.27898 31 32 33 34 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.20545 0.20736 0.21907 0.22256 1 1 C 1S -0.11863 0.03003 0.16001 -0.16434 2 1PX -0.26511 -0.00939 0.14609 -0.15130 3 1PY -0.06996 -0.00752 -0.10764 -0.30683 4 1PZ 0.34346 0.01745 -0.19869 0.07471 5 2 H 1S -0.17792 -0.03609 0.07801 0.09024 6 3 H 1S 0.03402 -0.01769 -0.17004 -0.10971 7 4 C 1S 0.31646 -0.00477 0.15569 0.16574 8 1PX -0.08722 0.03356 0.15339 -0.32097 9 1PY -0.29371 -0.03793 0.54881 0.13350 10 1PZ 0.03266 -0.02538 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1S 0.00000 0.00000 0.89200 29 14 C 1S 0.00000 0.00000 0.00000 1.25009 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99727 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.95243 32 1PZ 0.00000 1.01235 33 15 H 1S 0.00000 0.00000 0.89201 34 16 H 1S 0.00000 0.00000 0.00000 0.89539 Gross orbital populations: 1 1 1 C 1S 1.25238 2 1PX 0.93854 3 1PY 0.98840 4 1PZ 0.98982 5 2 H 1S 0.89007 6 3 H 1S 0.89762 7 4 C 1S 1.21557 8 1PX 0.98460 9 1PY 0.94101 10 1PZ 1.02391 11 5 H 1S 0.87855 12 6 C 1S 1.21557 13 1PX 0.98458 14 1PY 0.94103 15 1PZ 1.02392 16 7 H 1S 0.87854 17 8 C 1S 1.25238 18 1PX 0.93851 19 1PY 0.98841 20 1PZ 0.98982 21 9 H 1S 0.89007 22 10 H 1S 0.89762 23 11 C 1S 1.25009 24 1PX 0.99728 25 1PY 0.95243 26 1PZ 1.01235 27 12 H 1S 0.89539 28 13 H 1S 0.89200 29 14 C 1S 1.25009 30 1PX 0.99727 31 1PY 0.95243 32 1PZ 1.01235 33 15 H 1S 0.89201 34 16 H 1S 0.89539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169137 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890071 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165088 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165103 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878543 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169114 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890075 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897623 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212152 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895385 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892003 0.000000 0.000000 0.000000 14 C 0.000000 4.212136 0.000000 0.000000 15 H 0.000000 0.000000 0.892008 0.000000 16 H 0.000000 0.000000 0.000000 0.895393 Mulliken atomic charges: 1 1 C -0.169137 2 H 0.109929 3 H 0.102377 4 C -0.165088 5 H 0.121454 6 C -0.165103 7 H 0.121457 8 C -0.169114 9 H 0.109925 10 H 0.102377 11 C -0.212152 12 H 0.104615 13 H 0.107997 14 C -0.212136 15 H 0.107992 16 H 0.104607 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043169 2 H 0.000000 3 H 0.000000 4 C -0.043634 5 H 0.000000 6 C -0.043646 7 H 0.000000 8 C 0.043189 9 H 0.000000 10 H 0.000000 11 C 0.000460 12 H 0.000000 13 H 0.000000 14 C 0.000462 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032839 2 H 0.044918 3 H 0.067304 4 C -0.168884 5 H 0.101537 6 C -0.168932 7 H 0.101541 8 C -0.032799 9 H 0.044916 10 H 0.067317 11 C -0.129076 12 H 0.064630 13 H 0.052425 14 C -0.129078 15 H 0.052429 16 H 0.064610 Sum of APT charges= 0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079383 2 H 0.000000 3 H 0.000000 4 C -0.067346 5 H 0.000000 6 C -0.067392 7 H 0.000000 8 C 0.079434 9 H 0.000000 10 H 0.000000 11 C -0.012022 12 H 0.000000 13 H 0.000000 14 C -0.012039 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00002 Full mass-weighted force constant matrix: Low frequencies --- -955.7537 -6.9649 -6.0840 -1.2625 0.0221 0.2479 Low frequencies --- 1.4483 146.8523 246.7165 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3299954 1.4113025 1.2382344 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 -- -955.7537 146.8521 246.7165 Red. masses -- 6.2231 1.9522 4.8566 Frc consts -- 3.3493 0.0248 0.1742 IR Inten -- 5.6182 0.2705 0.3425 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 2 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 3 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 5 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 6 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 7 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 8 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 9 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 10 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 11 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 12 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 13 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 14 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 15 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 16 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 4 5 6 A A A Frequencies -- 272.2362 389.5916 421.9840 Red. masses -- 2.8218 2.8253 2.0636 Frc consts -- 0.1232 0.2527 0.2165 IR Inten -- 0.4630 0.0435 2.4974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 3 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 7 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 8 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 9 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 10 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 12 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 13 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 14 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 15 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 16 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 7 8 9 A A A Frequencies -- 505.9513 629.6081 685.2805 Red. masses -- 3.5562 2.0823 1.0990 Frc consts -- 0.5364 0.4863 0.3041 IR Inten -- 0.8550 0.5519 1.2992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 2 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 3 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 4 6 0.07 -0.02 0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 5 1 0.25 -0.07 0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 6 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 10 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 11 6 0.26 0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 13 1 0.24 0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 14 6 -0.26 0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 16 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.2957 816.7865 876.0423 Red. masses -- 1.1442 1.2530 1.0229 Frc consts -- 0.3585 0.4925 0.4625 IR Inten -- 20.3132 0.3717 0.3641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 2 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 3 1 0.35 -0.11 0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 4 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 0.01 0.00 0.00 5 1 0.31 -0.03 0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 6 6 -0.05 0.00 -0.04 0.07 0.02 0.02 0.01 0.00 0.00 7 1 0.31 0.03 0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 8 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 10 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 11 6 0.02 0.00 0.02 0.04 0.01 0.02 0.01 0.00 -0.02 12 1 0.00 0.02 0.02 0.04 0.03 0.04 -0.23 0.42 0.13 13 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 14 6 0.02 0.00 0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 15 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 16 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1112 923.0367 938.3146 Red. masses -- 1.2173 1.1501 1.0718 Frc consts -- 0.6019 0.5773 0.5560 IR Inten -- 2.5945 28.9086 0.9517 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.02 0.01 -0.03 0.00 0.00 0.01 2 1 0.35 -0.20 0.20 -0.24 0.00 -0.09 0.06 0.00 0.02 3 1 0.31 -0.05 0.02 0.38 -0.05 0.13 0.01 -0.01 0.03 4 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 5 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 -0.01 -0.02 0.03 6 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 7 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 8 6 0.03 0.01 0.05 -0.02 -0.01 -0.03 0.00 0.00 -0.01 9 1 0.35 0.20 0.20 -0.24 0.00 -0.09 -0.06 0.00 -0.02 10 1 0.31 0.05 0.02 0.38 0.05 0.13 -0.01 -0.01 -0.03 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 12 1 -0.28 0.05 -0.13 -0.09 -0.01 -0.05 0.42 -0.03 0.22 13 1 -0.27 0.00 -0.09 -0.09 0.04 -0.04 -0.49 0.04 -0.14 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 15 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.04 0.49 0.04 0.14 16 1 -0.28 -0.05 -0.13 -0.09 0.01 -0.05 -0.42 -0.03 -0.22 16 17 18 A A A Frequencies -- 984.0330 992.5390 1046.2767 Red. masses -- 1.4585 1.2841 1.0832 Frc consts -- 0.8321 0.7453 0.6986 IR Inten -- 4.6532 2.4618 1.3724 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 2 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 3 1 -0.15 0.02 -0.06 -0.27 -0.11 0.42 0.27 -0.06 0.16 4 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 5 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 6 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 7 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 8 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 9 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 10 1 0.15 0.02 0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 12 1 0.01 -0.02 0.00 -0.12 0.03 -0.05 -0.32 0.06 -0.17 13 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 14 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 15 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.27 0.12 0.11 16 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 0.32 0.07 0.17 19 20 21 A A A Frequencies -- 1088.5139 1100.5655 1101.0600 Red. masses -- 1.5747 1.2077 1.3588 Frc consts -- 1.0993 0.8619 0.9706 IR Inten -- 0.1028 35.0299 0.2477 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 -0.06 0.02 -0.05 0.05 -0.06 0.02 2 1 -0.37 -0.22 0.02 0.35 -0.06 0.11 -0.21 0.18 -0.14 3 1 0.21 0.11 -0.36 0.29 -0.04 0.12 -0.36 0.00 0.02 4 6 0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 0.04 0.02 5 1 0.01 -0.21 0.02 -0.01 0.04 0.00 0.00 0.14 -0.04 6 6 -0.01 -0.06 0.08 0.00 -0.01 0.03 0.02 0.04 -0.02 7 1 -0.01 -0.21 -0.02 -0.01 -0.06 -0.01 0.00 0.13 0.04 8 6 -0.04 0.09 -0.05 -0.06 -0.01 -0.04 -0.06 -0.06 -0.03 9 1 0.37 -0.22 -0.02 0.32 0.04 0.09 0.27 0.19 0.15 10 1 -0.21 0.11 0.36 0.24 0.04 0.12 0.40 0.00 0.00 11 6 0.04 -0.01 0.01 -0.05 0.01 -0.02 0.07 -0.01 0.02 12 1 -0.12 0.04 -0.06 0.33 -0.10 0.16 -0.25 0.09 -0.12 13 1 -0.20 0.01 -0.04 0.37 -0.11 0.12 -0.27 0.03 -0.07 14 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 -0.08 -0.02 -0.03 15 1 0.19 0.01 0.04 0.33 0.10 0.11 0.33 0.05 0.08 16 1 0.12 0.04 0.06 0.29 0.08 0.14 0.30 0.11 0.14 22 23 24 A A A Frequencies -- 1170.4216 1208.2102 1267.8662 Red. masses -- 1.4782 1.1964 1.1693 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0805 0.2403 0.4078 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 3 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 4 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 5 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 7 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 8 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 9 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 10 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 13 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 16 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.5861 1370.7719 1393.0630 Red. masses -- 1.1955 1.2499 1.1028 Frc consts -- 1.2905 1.3837 1.2609 IR Inten -- 0.0217 0.4059 0.7620 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 2 1 0.16 0.19 -0.06 0.15 0.36 -0.14 0.13 0.39 -0.09 3 1 0.10 0.03 -0.11 0.08 0.04 -0.22 0.21 0.03 -0.40 4 6 -0.04 0.02 0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 5 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 0.03 0.12 -0.03 6 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 7 1 -0.09 0.13 0.10 -0.14 0.18 0.13 -0.03 0.12 0.03 8 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 9 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 -0.13 0.39 0.10 10 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 -0.21 0.02 0.40 11 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 12 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 -0.02 0.18 0.13 13 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 0.07 0.17 -0.10 14 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 15 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 -0.07 0.17 0.10 16 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 0.02 0.18 -0.13 28 29 30 A A A Frequencies -- 1395.4507 1484.1092 1540.7130 Red. masses -- 1.1155 1.8381 3.8019 Frc consts -- 1.2799 2.3854 5.3173 IR Inten -- 0.2635 0.9763 3.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 2 1 -0.08 -0.19 0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 3 1 -0.11 -0.01 0.19 0.20 -0.03 -0.43 0.21 0.00 -0.09 4 6 0.01 0.02 -0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 5 1 -0.02 -0.07 0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 6 6 -0.01 0.02 0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 7 1 0.02 -0.07 -0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 8 6 -0.01 0.01 0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 9 1 0.08 -0.19 -0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 10 1 0.11 -0.01 -0.19 0.20 0.03 -0.43 0.21 0.00 -0.09 11 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 12 1 -0.03 0.35 0.26 0.05 0.04 0.10 -0.08 -0.11 -0.33 13 1 0.16 0.37 -0.21 0.08 0.04 -0.04 -0.28 -0.12 0.18 14 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 15 1 -0.16 0.37 0.21 0.08 -0.04 -0.04 -0.28 0.12 0.18 16 1 0.03 0.35 -0.26 0.05 -0.04 0.10 -0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.6367 1720.5388 3144.4570 Red. masses -- 6.6537 8.8706 1.0978 Frc consts -- 11.1918 15.4715 6.3956 IR Inten -- 3.8787 0.0626 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 2 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 -0.05 0.06 0.16 3 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 4 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 5 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 6 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 7 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 8 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 9 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.16 10 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 11 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 12 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 13 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 14 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 15 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 16 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 -0.25 0.26 0.35 34 35 36 A A A Frequencies -- 3149.1488 3150.5662 3173.9931 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3903 6.3816 6.5794 IR Inten -- 3.0492 0.8347 7.6533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.16 0.18 0.52 -0.14 0.16 0.46 0.00 0.00 0.01 3 1 0.04 0.30 0.02 0.04 0.28 0.02 0.01 0.05 0.01 4 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.14 -0.13 -0.18 0.19 -0.17 -0.25 0.04 -0.03 -0.05 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 0.04 0.03 -0.05 8 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 9 1 -0.16 -0.18 0.53 0.14 0.15 -0.45 0.00 0.00 0.01 10 1 0.04 -0.31 0.02 -0.04 0.27 -0.02 0.01 -0.05 0.01 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 -0.06 12 1 0.03 0.03 -0.04 -0.08 -0.08 0.11 -0.28 -0.30 0.40 13 1 0.00 -0.02 -0.03 -0.02 0.07 0.12 -0.05 0.22 0.33 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.06 15 1 0.00 0.01 -0.02 0.02 0.07 -0.12 -0.05 -0.22 0.33 16 1 0.02 -0.03 -0.03 0.08 -0.08 -0.11 -0.28 0.30 0.40 37 38 39 A A A Frequencies -- 3174.4019 3183.2171 3187.1037 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4430 6.4830 6.2886 IR Inten -- 12.2594 42.1717 18.3070 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 1 -0.08 0.08 0.26 -0.07 0.07 0.22 0.02 -0.02 -0.06 3 1 0.03 0.21 0.02 0.01 0.09 0.00 0.01 0.07 0.01 4 6 0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 -0.33 0.29 0.42 -0.35 0.31 0.45 0.04 -0.04 -0.06 6 6 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 7 1 0.33 0.29 -0.42 -0.35 -0.31 0.45 0.04 0.04 -0.06 8 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.08 0.08 -0.26 -0.07 -0.07 0.22 0.02 0.02 -0.06 10 1 -0.03 0.21 -0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 12 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 13 1 0.00 0.01 0.03 0.01 -0.02 -0.04 0.09 -0.28 -0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 15 1 0.00 0.01 -0.02 0.01 0.02 -0.04 0.09 0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 40 41 42 A A A Frequencies -- 3195.9431 3198.0067 3198.5490 Red. masses -- 1.0515 1.0550 1.0507 Frc consts -- 6.3281 6.3569 6.3335 IR Inten -- 1.3733 4.4256 41.5645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 2 1 0.07 -0.10 -0.24 0.08 -0.12 -0.29 0.07 -0.09 -0.23 3 1 0.05 0.44 0.06 0.06 0.60 0.09 0.04 0.40 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 8 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 9 1 -0.07 -0.10 0.24 0.08 0.13 -0.29 -0.06 -0.09 0.22 10 1 -0.05 0.44 -0.06 0.07 -0.61 0.09 -0.04 0.38 -0.06 11 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 12 1 -0.15 -0.15 0.23 0.04 0.04 -0.05 0.18 0.17 -0.26 13 1 0.06 -0.17 -0.31 -0.01 0.03 0.05 -0.06 0.19 0.33 14 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 15 1 -0.06 -0.17 0.31 -0.01 -0.03 0.05 0.06 0.19 -0.33 16 1 0.15 -0.15 -0.22 0.04 -0.04 -0.06 -0.18 0.17 0.26 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.36844 467.77327 735.41957 X 0.99964 -0.00008 -0.02693 Y 0.00008 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37653 3.85815 2.45403 1 imaginary frequencies ignored. Zero-point vibrational energy 371802.6 (Joules/Mol) 88.86297 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.29 354.97 391.69 560.53 607.14 (Kelvin) 727.95 905.86 985.96 1049.29 1175.17 1260.43 1318.08 1328.04 1350.02 1415.80 1428.04 1505.36 1566.13 1583.47 1584.18 1683.97 1738.34 1824.17 1947.51 1972.23 2004.30 2007.74 2135.30 2216.74 2431.01 2475.47 4524.17 4530.92 4532.96 4566.66 4567.25 4579.93 4585.53 4598.24 4601.21 4601.99 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112350 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.928 10.996 Vibration 1 0.617 1.906 2.713 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.210265D-51 -51.677233 -118.991225 Total V=0 0.288203D+14 13.459699 30.992102 Vib (Bot) 0.533575D-64 -64.272804 -147.993601 Vib (Bot) 1 0.138201D+01 0.140512 0.323541 Vib (Bot) 2 0.792301D+00 -0.101110 -0.232814 Vib (Bot) 3 0.709092D+00 -0.149297 -0.343770 Vib (Bot) 4 0.460953D+00 -0.336343 -0.774458 Vib (Bot) 5 0.415473D+00 -0.381457 -0.878338 Vib (Bot) 6 0.323120D+00 -0.490636 -1.129731 Vib (V=0) 0.731353D+01 0.864127 1.989726 Vib (V=0) 1 0.196968D+01 0.294396 0.677871 Vib (V=0) 2 0.143688D+01 0.157420 0.362473 Vib (V=0) 3 0.136765D+01 0.135974 0.313092 Vib (V=0) 4 0.118006D+01 0.071903 0.165563 Vib (V=0) 5 0.115009D+01 0.060732 0.139841 Vib (V=0) 6 0.109532D+01 0.039541 0.091047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129774 11.811742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005117 0.000005586 0.000007616 2 1 0.000004682 0.000000629 -0.000003339 3 1 -0.000000631 -0.000001364 0.000000384 4 6 -0.000004545 -0.000002541 -0.000006073 5 1 0.000001229 0.000001915 -0.000001516 6 6 0.000002191 -0.000002837 0.000001462 7 1 0.000000931 -0.000000342 0.000001239 8 6 -0.000008280 -0.000003257 0.000003069 9 1 -0.000000846 0.000001767 -0.000000922 10 1 0.000001224 0.000002312 -0.000000121 11 6 -0.000012368 -0.000004656 0.000003066 12 1 -0.000001285 0.000000091 0.000002210 13 1 0.000000533 0.000000627 -0.000000260 14 6 0.000014660 0.000001934 -0.000007071 15 1 -0.000000964 0.000002242 0.000000179 16 1 -0.000001647 -0.000002108 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014660 RMS 0.000004117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006457 RMS 0.000001656 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07978 0.00166 0.00855 0.01098 0.01141 Eigenvalues --- 0.01338 0.01574 0.01748 0.01795 0.01906 Eigenvalues --- 0.02333 0.02679 0.03395 0.03495 0.03944 Eigenvalues --- 0.04139 0.04362 0.04945 0.05196 0.05248 Eigenvalues --- 0.05612 0.06090 0.06220 0.06764 0.10593 Eigenvalues --- 0.11493 0.11628 0.15696 0.32554 0.32705 Eigenvalues --- 0.33361 0.33432 0.35346 0.35896 0.35930 Eigenvalues --- 0.36452 0.36454 0.36656 0.43863 0.59793 Eigenvalues --- 0.60661 0.724621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01564 -0.00077 -0.12239 0.47152 0.13150 R6 R7 R8 R9 R10 1 0.12090 0.00244 0.12693 0.04153 0.00219 R11 R12 R13 R14 R15 1 -0.12065 -0.01540 -0.00098 0.47342 0.14795 R16 R17 R18 R19 R20 1 0.11904 -0.00409 -0.01587 -0.14815 -0.01559 R21 A1 A2 A3 A4 1 -0.00407 0.00524 0.03809 0.02994 0.01106 A5 A6 A7 A8 A9 1 0.03576 -0.04340 -0.04203 0.03306 0.01170 A10 A11 A12 A13 A14 1 0.03567 0.03108 0.00542 -0.01288 0.04713 A15 A16 A17 A18 A19 1 0.05159 0.05397 0.04752 -0.01677 -0.15568 A20 A21 A22 A23 A24 1 -0.01243 -0.02089 -0.01471 -0.15764 -0.01443 A25 A26 A27 A28 A29 1 -0.06150 -0.15289 0.00342 -0.00854 -0.14491 A30 D1 D2 D3 D4 1 -0.05466 0.17223 0.19013 -0.03553 -0.01763 D5 D6 D7 D8 D9 1 -0.02364 -0.00508 -0.00064 0.01792 -0.18634 D10 D11 D12 D13 D14 1 0.01828 -0.17286 0.03175 -0.21075 0.00124 D15 D16 D17 D18 D19 1 0.00521 0.21720 -0.01773 0.00017 0.01027 D20 D21 D22 D23 D24 1 0.02587 0.03589 -0.01923 -0.00363 0.00638 D25 D26 D27 D28 D29 1 0.00135 0.01695 0.02697 0.00261 0.01609 D30 D31 D32 D33 D34 1 -0.03020 -0.02329 -0.00399 -0.03678 -0.02987 D35 D36 D37 D38 D39 1 -0.01057 -0.00687 0.00004 0.01935 0.00203 D40 D41 D42 D43 1 -0.15916 0.05283 -0.04956 0.16640 Angle between quadratic step and forces= 54.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08012 0.00000 0.00000 0.00001 0.00001 2.08012 R2 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R3 2.61135 0.00001 0.00000 0.00002 0.00002 2.61137 R4 4.00495 0.00000 0.00000 -0.00019 -0.00019 4.00476 R5 4.53959 0.00000 0.00000 -0.00009 -0.00009 4.53950 R6 4.47655 0.00000 0.00000 -0.00022 -0.00022 4.47633 R7 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R8 2.64082 0.00000 0.00000 0.00000 0.00000 2.64081 R9 5.22564 0.00000 0.00000 0.00003 0.00003 5.22566 R10 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R11 2.61138 0.00000 0.00000 -0.00001 -0.00001 2.61137 R12 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R13 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R14 4.00461 0.00000 0.00000 0.00015 0.00015 4.00476 R15 4.53932 0.00000 0.00000 0.00018 0.00018 4.53950 R16 4.47625 0.00000 0.00000 0.00008 0.00008 4.47633 R17 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R18 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R19 2.61336 0.00001 0.00000 0.00001 0.00001 2.61337 R20 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R21 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07909 A1 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A2 2.11613 0.00000 0.00000 -0.00003 -0.00003 2.11610 A3 2.09437 0.00000 0.00000 0.00001 0.00001 2.09437 A4 2.08818 0.00000 0.00000 0.00001 0.00001 2.08819 A5 2.11508 0.00000 0.00000 -0.00002 -0.00002 2.11506 A6 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A7 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A8 2.11505 0.00000 0.00000 0.00000 0.00000 2.11506 A9 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 A10 2.11610 0.00000 0.00000 0.00001 0.00001 2.11610 A11 2.09437 0.00000 0.00000 0.00001 0.00001 2.09437 A12 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 A13 2.01199 0.00000 0.00000 -0.00002 -0.00002 2.01197 A14 2.09423 0.00000 0.00000 0.00000 0.00000 2.09422 A15 2.09457 0.00000 0.00000 -0.00003 -0.00003 2.09454 A16 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A17 2.09419 0.00000 0.00000 0.00003 0.00003 2.09422 A18 2.01194 0.00000 0.00000 0.00003 0.00003 2.01197 A19 1.55117 0.00000 0.00000 -0.00003 -0.00003 1.55114 A20 1.77382 0.00000 0.00000 0.00003 0.00003 1.77385 A21 1.73389 0.00000 0.00000 0.00003 0.00003 1.73392 A22 1.73394 0.00000 0.00000 -0.00002 -0.00002 1.73392 A23 1.55117 0.00000 0.00000 -0.00003 -0.00003 1.55114 A24 1.77389 0.00000 0.00000 -0.00004 -0.00004 1.77385 A25 1.57389 0.00000 0.00000 0.00000 0.00000 1.57389 A26 1.58583 0.00000 0.00000 0.00004 0.00004 1.58587 A27 1.91877 0.00000 0.00000 0.00007 0.00007 1.91884 A28 1.91891 0.00000 0.00000 -0.00008 -0.00008 1.91884 A29 1.58585 0.00000 0.00000 0.00003 0.00003 1.58587 A30 1.57396 0.00000 0.00000 -0.00006 -0.00006 1.57389 D1 2.71632 0.00000 0.00000 0.00008 0.00008 2.71639 D2 -0.60445 0.00000 0.00000 0.00003 0.00003 -0.60442 D3 -0.01133 0.00000 0.00000 0.00012 0.00012 -0.01121 D4 2.95109 0.00000 0.00000 0.00007 0.00007 2.95116 D5 -2.96456 0.00000 0.00000 0.00001 0.00001 -2.96455 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 2.96459 0.00000 0.00000 -0.00004 -0.00004 2.96455 D9 0.60446 0.00000 0.00000 -0.00004 -0.00004 0.60442 D10 -2.95122 0.00000 0.00000 0.00006 0.00006 -2.95116 D11 -2.71635 0.00000 0.00000 -0.00004 -0.00004 -2.71639 D12 0.01115 0.00000 0.00000 0.00006 0.00006 0.01121 D13 -2.69664 0.00000 0.00000 -0.00003 -0.00003 -2.69667 D14 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D15 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D16 2.69669 0.00000 0.00000 -0.00002 -0.00002 2.69667 D17 -1.91943 0.00000 0.00000 0.00005 0.00005 -1.91937 D18 1.04298 0.00000 0.00000 0.00001 0.00001 1.04299 D19 -0.91684 0.00000 0.00000 -0.00001 -0.00001 -0.91685 D20 -2.92894 0.00000 0.00000 0.00001 0.00001 -2.92893 D21 1.21592 0.00000 0.00000 0.00000 0.00000 1.21592 D22 1.09111 0.00000 0.00000 -0.00001 -0.00001 1.09111 D23 -0.92099 0.00000 0.00000 0.00001 0.00001 -0.92098 D24 -3.05931 0.00000 0.00000 0.00001 0.00001 -3.05931 D25 -3.03748 0.00000 0.00000 0.00002 0.00002 -3.03745 D26 1.23361 0.00000 0.00000 0.00004 0.00004 1.23365 D27 -0.90472 0.00000 0.00000 0.00004 0.00004 -0.90468 D28 -1.04300 0.00000 0.00000 0.00000 0.00000 -1.04299 D29 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 D30 0.90464 0.00000 0.00000 0.00005 0.00005 0.90468 D31 -1.23372 0.00000 0.00000 0.00007 0.00007 -1.23365 D32 3.03742 0.00000 0.00000 0.00003 0.00003 3.03745 D33 -1.21597 0.00000 0.00000 0.00004 0.00004 -1.21592 D34 2.92887 0.00000 0.00000 0.00006 0.00006 2.92893 D35 0.91682 0.00000 0.00000 0.00003 0.00003 0.91685 D36 3.05928 0.00000 0.00000 0.00003 0.00003 3.05931 D37 0.92092 0.00000 0.00000 0.00005 0.00005 0.92098 D38 -1.09113 0.00000 0.00000 0.00002 0.00002 -1.09111 D39 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D40 1.80095 0.00000 0.00000 -0.00008 -0.00008 1.80088 D41 -1.78570 0.00000 0.00000 0.00006 0.00006 -1.78564 D42 1.78564 0.00000 0.00000 -0.00001 -0.00001 1.78563 D43 -1.80075 0.00000 0.00000 -0.00013 -0.00013 -1.80088 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-2.597774D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1193 -DE/DX = 0.0 ! ! R5 R(1,13) 2.4022 -DE/DX = 0.0 ! ! R6 R(2,11) 2.3689 -DE/DX = 0.0 ! ! R7 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R9 R(4,13) 2.7653 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R11 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R12 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R14 R(8,14) 2.1191 -DE/DX = 0.0 ! ! R15 R(8,15) 2.4021 -DE/DX = 0.0 ! ! R16 R(9,14) 2.3687 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R19 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7429 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2454 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9984 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6439 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.1849 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.3931 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.3933 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1837 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.6445 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.2433 -DE/DX = 0.0 ! ! A11 A(6,8,10) 119.9984 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.7421 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.2786 -DE/DX = 0.0 ! ! A14 A(12,11,14) 119.9905 -DE/DX = 0.0 ! ! A15 A(13,11,14) 120.0099 -DE/DX = 0.0 ! ! A16 A(11,14,15) 120.009 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.9885 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.2757 -DE/DX = 0.0 ! ! A19 A(2,1,11) 88.8753 -DE/DX = 0.0 ! ! A20 A(3,1,11) 101.6322 -DE/DX = 0.0 ! ! A21 A(4,1,11) 99.3444 -DE/DX = 0.0 ! ! A22 A(6,8,14) 99.3472 -DE/DX = 0.0 ! ! A23 A(9,8,14) 88.8752 -DE/DX = 0.0 ! ! A24 A(10,8,14) 101.6364 -DE/DX = 0.0 ! ! A25 A(1,11,12) 90.1775 -DE/DX = 0.0 ! ! A26 A(1,11,13) 90.8615 -DE/DX = 0.0 ! ! A27 A(1,11,14) 109.9373 -DE/DX = 0.0 ! ! A28 A(8,14,11) 109.9457 -DE/DX = 0.0 ! ! A29 A(8,14,15) 90.8623 -DE/DX = 0.0 ! ! A30 A(8,14,16) 90.181 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.6335 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.6327 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.649 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 169.0848 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -169.8567 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0005 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.002 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 169.8582 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 34.6331 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -169.0926 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -155.6356 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.6387 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) -154.5062 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) -0.0063 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) 0.0091 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) 154.509 -DE/DX = 0.0 ! ! D17 D(11,1,4,5) -109.9752 -DE/DX = 0.0 ! ! D18 D(11,1,4,6) 59.7586 -DE/DX = 0.0 ! ! D19 D(2,1,11,12) -52.5311 -DE/DX = 0.0 ! ! D20 D(2,1,11,13) -167.8158 -DE/DX = 0.0 ! ! D21 D(2,1,11,14) 69.6671 -DE/DX = 0.0 ! ! D22 D(3,1,11,12) 62.516 -DE/DX = 0.0 ! ! D23 D(3,1,11,13) -52.7687 -DE/DX = 0.0 ! ! D24 D(3,1,11,14) -175.2857 -DE/DX = 0.0 ! ! D25 D(4,1,11,12) -174.0347 -DE/DX = 0.0 ! ! D26 D(4,1,11,13) 70.6806 -DE/DX = 0.0 ! ! D27 D(4,1,11,14) -51.8365 -DE/DX = 0.0 ! ! D28 D(4,6,8,14) -59.7594 -DE/DX = 0.0 ! ! D29 D(7,6,8,14) 109.9719 -DE/DX = 0.0 ! ! D30 D(6,8,14,11) 51.8319 -DE/DX = 0.0 ! ! D31 D(6,8,14,15) -70.6867 -DE/DX = 0.0 ! ! D32 D(6,8,14,16) 174.0314 -DE/DX = 0.0 ! ! D33 D(9,8,14,11) -69.6698 -DE/DX = 0.0 ! ! D34 D(9,8,14,15) 167.8117 -DE/DX = 0.0 ! ! D35 D(9,8,14,16) 52.5298 -DE/DX = 0.0 ! ! D36 D(10,8,14,11) 175.2836 -DE/DX = 0.0 ! ! D37 D(10,8,14,15) 52.765 -DE/DX = 0.0 ! ! D38 D(10,8,14,16) -62.5169 -DE/DX = 0.0 ! ! D39 D(1,11,14,8) 0.0028 -DE/DX = 0.0 ! ! D40 D(1,11,14,15) 103.187 -DE/DX = 0.0 ! ! D41 D(1,11,14,16) -102.3131 -DE/DX = 0.0 ! ! D42 D(12,11,14,8) 102.3096 -DE/DX = 0.0 ! ! 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THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 13:18:25 2011.