Entering Link 1 = C:\G09W\l1.exe PID= 3616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Dec-2009 ****************************************** %chk=D:\Module3\butadiene\nm607_be_transition_series2.chk ----------------------------------------------- # opt=(qst3,noeigen) freq am1 geom=connectivity ----------------------------------------------- 1/5=1,11=1,14=-1,18=20,26=1,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.4055 0.0089 -0.16832 C 1.69222 -0.96041 0.3882 C 0.15451 -1.00742 0.31851 C -0.5633 -0.08185 -0.30289 C 0.34087 4.5372 0.85243 C 1.66443 4.56251 0.92737 H 1.94756 0.84326 -0.71633 H 3.50213 0.04242 -0.11863 H 2.15016 -1.79477 0.93621 H -0.29938 -1.86964 0.82519 H -1.65993 -0.11536 -0.35259 H -0.1094 0.78037 -0.80958 H -0.2996 4.34955 1.72465 H -0.20374 4.70217 -0.08691 H 2.20904 4.39751 1.86671 H 2.3049 4.75017 0.05515 ----------------------------------------------- butadiene/ethene transition series QST3 optfreq ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51048 -0.61526 -0.67674 C -0.80905 0.09962 -0.70983 C -1.05917 1.2099 0. C -0.05748 1.83327 0.92804 C 1.13071 0.91697 1.23195 C 1.62433 0.21048 -0.02775 H 0.81071 -0.80743 -1.73111 H 0.38736 -1.55892 -0.09958 H -1.60894 -0.30636 -1.3465 H -2.0453 1.68631 -0.10285 H -0.56804 2.08011 1.88573 H 0.34338 2.74058 0.42319 H 0.81643 0.1517 1.9765 H 1.96103 1.5404 1.6328 H 2.46563 -0.46609 0.24287 H 1.95765 0.98353 -0.7558 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.93266 -1.03719 0.46259 C -2.33397 -0.48914 -0.58587 C -0.81093 -0.55605 -0.80376 C 0.00783 -1.16638 0.04193 C -0.61961 0.17857 0.9682 C -1.9279 0.3069 1.22806 H -2.38256 -1.57562 1.24596 H -4.01883 -0.98949 0.61796 H -2.88406 0.0493 -1.36924 H -0.45788 -0.05728 -1.71632 H 1.094 -1.2141 -0.11345 H -0.34522 -1.66512 0.9545 H 0.10092 0.87107 0.51272 H -0.20311 -0.45781 1.7605 H -2.63679 1.0885 0.92352 H -2.24552 -0.28392 2.09769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 1.3259 1.5011 estimate D2E/DX2 ! ! R2 R(1,6) 1.8445 4.7418 1.5309 estimate D2E/DX2 ! ! R3 R(1,7) 1.0983 1.0983 1.113 estimate D2E/DX2 ! ! R4 R(1,8) 1.0983 1.0983 1.113 estimate D2E/DX2 ! ! R5 R(1,15) 2.1951 4.8415 2.1658 estimate D2E/DX2 ! ! R6 R(1,16) 1.9269 4.7476 2.1579 estimate D2E/DX2 ! ! R7 R(2,3) 1.54 1.54 1.3413 estimate D2E/DX2 ! ! R8 R(2,9) 1.0983 1.0983 1.1 estimate D2E/DX2 ! ! R9 R(3,4) 1.3259 1.3259 1.5011 estimate D2E/DX2 ! ! R10 R(3,10) 1.0983 1.0983 1.1 estimate D2E/DX2 ! ! R11 R(4,5) 1.7494 4.8464 1.5309 estimate D2E/DX2 ! ! R12 R(4,11) 1.0983 1.0983 1.113 estimate D2E/DX2 ! ! R13 R(4,12) 1.0983 1.0983 1.113 estimate D2E/DX2 ! ! R14 R(4,13) 2.0932 4.8803 2.1658 estimate D2E/DX2 ! ! R15 R(4,14) 1.8708 4.8024 2.158 estimate D2E/DX2 ! ! R16 R(5,6) 1.34 1.3259 1.5263 estimate D2E/DX2 ! ! R17 R(5,7) 2.5025 4.3229 3.4432 estimate D2E/DX2 ! ! R18 R(5,12) 1.8641 4.1326 2.1447 estimate D2E/DX2 ! ! R19 R(5,13) 1.0983 1.0983 1.113 estimate D2E/DX2 ! ! R20 R(5,14) 1.0983 1.0983 1.113 estimate D2E/DX2 ! ! R21 R(6,7) 1.9367 4.0761 2.1447 estimate D2E/DX2 ! ! R22 R(6,8) 2.5347 4.9902 2.1601 estimate D2E/DX2 ! ! R23 R(6,12) 2.5433 4.5242 2.8715 estimate D2E/DX2 ! ! R24 R(6,15) 1.0983 1.0983 1.113 estimate D2E/DX2 ! ! R25 R(6,16) 1.0983 1.0983 1.113 estimate D2E/DX2 ! ! A1 A(2,1,7) 122.718 122.718 107.3653 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.7159 122.7159 108.5402 estimate D2E/DX2 ! ! A3 A(7,1,8) 114.5661 114.5661 112.0054 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.7159 122.7159 123.1241 estimate D2E/DX2 ! ! A5 A(1,2,9) 122.718 122.718 118.438 estimate D2E/DX2 ! ! A6 A(3,2,9) 114.5661 114.5661 118.4379 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.7153 122.7153 123.1271 estimate D2E/DX2 ! ! A8 A(2,3,10) 114.5667 114.5667 118.4365 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.718 122.718 118.4365 estimate D2E/DX2 ! ! A10 A(3,4,11) 122.7159 122.7159 108.5394 estimate D2E/DX2 ! ! A11 A(3,4,12) 122.718 122.718 107.3635 estimate D2E/DX2 ! ! A12 A(11,4,12) 114.5661 114.5661 112.0076 estimate D2E/DX2 ! ! A13 A(6,5,13) 131.3442 122.718 108.9757 estimate D2E/DX2 ! ! A14 A(6,5,14) 106.6098 122.7159 108.3756 estimate D2E/DX2 ! ! A15 A(13,5,14) 114.5661 114.5661 110.7851 estimate D2E/DX2 ! ! A16 A(5,6,15) 130.1331 122.7159 108.9751 estimate D2E/DX2 ! ! A17 A(5,6,16) 112.6063 122.718 108.3744 estimate D2E/DX2 ! ! A18 A(15,6,16) 114.5661 114.5661 110.7866 estimate D2E/DX2 ! ! A19 A(2,1,6) 77.3494 121.3971 113.0814 estimate D2E/DX2 ! ! A20 A(6,1,7) 77.7828 47.2015 107.3653 estimate D2E/DX2 ! ! A21 A(6,1,8) 116.64 96.6781 108.5402 estimate D2E/DX2 ! ! A22 A(3,4,5) 76.2523 116.9095 113.0844 estimate D2E/DX2 ! ! A23 A(5,4,11) 117.5823 103.0706 108.5394 estimate D2E/DX2 ! ! A24 A(5,4,12) 78.1051 44.3265 107.3635 estimate D2E/DX2 ! ! A25 A(4,5,6) 121.7669 102.5856 111.3588 estimate D2E/DX2 ! ! A26 A(4,5,13) 91.7112 85.2778 108.9756 estimate D2E/DX2 ! ! A27 A(4,5,14) 78.4911 81.1853 108.3755 estimate D2E/DX2 ! ! A28 A(1,6,5) 112.4318 97.1586 111.3608 estimate D2E/DX2 ! ! A29 A(1,6,15) 92.9756 88.617 108.9752 estimate D2E/DX2 ! ! A30 A(1,6,16) 77.2357 83.6521 108.3744 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 0.0 -0.0002 -131.6734 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -179.9996 -179.9998 48.3267 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9986 -179.9988 107.0644 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0018 0.0016 -72.9355 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 0.0 -1.6096 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -179.999 -179.999 178.3904 estimate D2E/DX2 ! ! D7 D(9,2,3,4) 179.9996 179.9996 178.3904 estimate D2E/DX2 ! ! D8 D(9,2,3,10) 0.0006 0.0006 -1.6096 estimate D2E/DX2 ! ! D9 D(2,3,4,11) 179.9996 -179.9991 -133.9144 estimate D2E/DX2 ! ! D10 D(2,3,4,12) 0.0 0.0013 104.8222 estimate D2E/DX2 ! ! D11 D(10,3,4,11) -0.0015 -0.0002 46.0856 estimate D2E/DX2 ! ! D12 D(10,3,4,12) 179.9989 -179.9998 -75.1778 estimate D2E/DX2 ! ! D13 D(13,5,6,15) 9.534 -0.0002 -58.0748 estimate D2E/DX2 ! ! D14 D(13,5,6,16) -150.53 -179.9998 -178.7155 estimate D2E/DX2 ! ! D15 D(14,5,6,15) 156.711 -179.9988 62.5651 estimate D2E/DX2 ! ! D16 D(14,5,6,16) -3.353 0.0016 -58.0755 estimate D2E/DX2 ! ! D17 D(6,1,2,3) 66.2981 56.3597 -13.4317 estimate D2E/DX2 ! ! D18 D(6,1,2,9) -113.7015 -123.6399 166.5683 estimate D2E/DX2 ! ! D19 D(2,1,6,5) -58.5152 -45.6387 42.7312 estimate D2E/DX2 ! ! D20 D(2,1,6,15) 77.5169 77.1708 162.9752 estimate D2E/DX2 ! ! D21 D(2,1,6,16) -167.9589 -167.9243 -76.3841 estimate D2E/DX2 ! ! D22 D(7,1,6,5) 69.4649 61.69 160.9729 estimate D2E/DX2 ! ! D23 D(7,1,6,15) -154.503 -175.5005 -78.7831 estimate D2E/DX2 ! ! D24 D(7,1,6,16) -39.9789 -60.5956 41.8576 estimate D2E/DX2 ! ! D25 D(8,1,6,5) -178.9871 179.2098 -77.7649 estimate D2E/DX2 ! ! D26 D(8,1,6,15) -42.9549 -57.9808 42.479 estimate D2E/DX2 ! ! D27 D(8,1,6,16) 71.5692 56.9242 163.1197 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -65.8336 -51.1358 -13.4178 estimate D2E/DX2 ! ! D29 D(10,3,4,5) 114.1653 128.8631 166.5822 estimate D2E/DX2 ! ! D30 D(3,4,5,6) 61.1747 41.463 42.7163 estimate D2E/DX2 ! ! D31 D(3,4,5,13) -81.5581 -81.034 -77.5275 estimate D2E/DX2 ! ! D32 D(3,4,5,14) 163.7096 163.1836 161.8326 estimate D2E/DX2 ! ! D33 D(11,4,5,6) -178.8283 179.1992 163.2129 estimate D2E/DX2 ! ! D34 D(11,4,5,13) 38.4389 56.7022 42.9691 estimate D2E/DX2 ! ! D35 D(11,4,5,14) -76.2934 -59.0802 -77.6708 estimate D2E/DX2 ! ! D36 D(12,4,5,6) -67.1554 -68.8928 -75.5238 estimate D2E/DX2 ! ! D37 D(12,4,5,13) 150.1118 168.6102 164.2324 estimate D2E/DX2 ! ! D38 D(12,4,5,14) 35.3795 52.8278 43.5925 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -1.8105 0.4928 -58.0745 estimate D2E/DX2 ! ! D40 D(4,5,6,15) -116.7391 -92.4746 -178.3186 estimate D2E/DX2 ! ! D41 D(4,5,6,16) 83.1969 87.5258 61.0408 estimate D2E/DX2 ! ! D42 D(13,5,6,1) 124.4626 92.9673 62.1692 estimate D2E/DX2 ! ! D43 D(14,5,6,1) -88.3604 -87.0314 -177.1908 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.932659 -1.037191 0.462587 2 6 0 -2.333971 -0.489137 -0.585870 3 6 0 -0.810931 -0.556046 -0.803757 4 6 0 0.007831 -1.166375 0.041926 5 6 0 -0.619614 0.178572 0.968204 6 6 0 -1.927897 0.306895 1.228065 7 1 0 -2.382564 -1.575618 1.245960 8 1 0 -4.018832 -0.989493 0.617963 9 1 0 -2.884065 0.049296 -1.369240 10 1 0 -0.457881 -0.057283 -1.716321 11 1 0 1.094002 -1.214105 -0.113455 12 1 0 -0.345217 -1.665123 0.954499 13 1 0 0.100919 0.871068 0.512723 14 1 0 -0.203110 -0.457810 1.760499 15 1 0 -2.636790 1.088504 0.923518 16 1 0 -2.245520 -0.283916 2.097685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 C 2.517311 1.540000 0.000000 4 C 2.973235 2.517303 1.325916 0.000000 5 C 2.661561 2.408319 1.927721 1.749446 0.000000 6 C 1.844471 2.022109 2.473980 2.706380 1.340000 7 H 1.098263 2.130353 2.776850 2.707613 2.502464 8 H 1.098267 2.130336 3.535505 4.071502 3.611334 9 H 2.130353 1.098263 2.232508 3.439812 3.257007 10 H 3.439823 2.232516 1.098263 2.130353 2.699714 11 H 4.071502 3.535499 2.130336 1.098267 2.458864 12 H 2.707606 2.776837 2.130353 1.098263 1.864053 13 H 3.584211 2.997625 2.145052 2.093201 1.098263 14 H 3.077450 3.169700 2.637139 1.870842 1.098267 15 H 2.195125 2.204292 3.003628 3.585485 2.213362 16 H 1.926948 2.692844 3.248148 3.175290 2.033026 6 7 8 9 10 6 C 0.000000 7 H 1.936724 0.000000 8 H 2.534730 1.848052 0.000000 9 H 2.779677 3.119474 2.513117 0.000000 10 H 3.311039 3.845107 4.358700 2.453200 0.000000 11 H 3.639367 3.750362 5.169768 4.358692 2.513117 12 H 2.543339 2.060035 3.750357 3.845094 3.119474 13 H 2.223983 3.562527 4.521628 3.623151 2.478453 14 H 1.960396 2.502852 4.018434 4.152101 3.509074 15 H 1.098267 2.695579 2.514254 2.529395 3.609601 16 H 1.098263 1.553290 2.414964 3.540952 4.218252 11 12 13 14 15 11 H 0.000000 12 H 1.848052 0.000000 13 H 2.392960 2.612752 0.000000 14 H 2.401288 1.458573 1.848052 0.000000 15 H 4.505123 3.582559 2.776884 3.002403 0.000000 16 H 4.111788 2.612615 3.058083 2.077348 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482161 -0.270724 0.608507 2 6 0 -0.757789 -0.962466 -0.260303 3 6 0 0.781992 -0.937293 -0.266794 4 6 0 1.490650 -0.222118 0.595981 5 6 0 0.656769 0.984195 -0.357963 6 6 0 -0.680929 1.053723 -0.394459 7 1 0 -1.032661 0.366594 1.381784 8 1 0 -2.580271 -0.288693 0.613149 9 1 0 -1.207289 -1.599778 -1.033585 10 1 0 1.245561 -1.559667 -1.043927 11 1 0 2.588760 -0.204163 0.591366 12 1 0 1.027080 0.400269 1.373104 13 1 0 1.401636 0.911061 -1.161708 14 1 0 0.978282 1.575147 0.510135 15 1 0 -1.374276 0.916049 -1.234997 16 1 0 -1.098015 1.611285 0.454862 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0056631 4.0027782 3.0951938 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 149.2122956263 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.341250333827 A.U. after 17 cycles Convg = 0.4774D-08 -V/T = 1.0065 ********************************************************************** 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 -- -1.50381 -1.20677 -1.09457 -0.88788 -0.79172 Alpha occ. eigenvalues -- -0.70027 -0.64578 -0.59463 -0.52990 -0.52494 Alpha occ. eigenvalues -- -0.50284 -0.47104 -0.46793 -0.41892 -0.39877 Alpha occ. eigenvalues -- -0.34960 -0.25971 Alpha virt. eigenvalues -- 0.03513 0.06050 0.09896 0.13778 0.14089 Alpha virt. eigenvalues -- 0.15323 0.15631 0.16129 0.17182 0.18693 Alpha virt. eigenvalues -- 0.18966 0.19667 0.20053 0.20735 0.21314 Alpha virt. eigenvalues -- 0.22042 0.22561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095400 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.217303 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.214356 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.082278 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.234625 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.272067 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.893860 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.886186 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872848 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870483 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.883093 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888278 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891263 0.000000 0.000000 0.000000 14 H 0.000000 0.909099 0.000000 0.000000 15 H 0.000000 0.000000 0.884278 0.000000 16 H 0.000000 0.000000 0.000000 0.904584 Mulliken atomic charges: 1 1 C -0.095400 2 C -0.217303 3 C -0.214356 4 C -0.082278 5 C -0.234625 6 C -0.272067 7 H 0.106140 8 H 0.113814 9 H 0.127152 10 H 0.129517 11 H 0.116907 12 H 0.111722 13 H 0.108737 14 H 0.090901 15 H 0.115722 16 H 0.095416 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.124554 2 C -0.090151 3 C -0.084839 4 C 0.146351 5 C -0.034987 6 C -0.060929 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2363 Y= 0.6437 Z= 0.7986 Tot= 1.0525 N-N= 1.492122956263D+02 E-N=-2.222182966851D+02 KE=-5.282563190688D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023626067 -0.023293028 0.038470274 2 6 0.103590982 -0.027717097 -0.163121558 3 6 -0.160021025 -0.013050538 -0.132485702 4 6 0.029941685 -0.032612590 0.032196956 5 6 0.111373170 0.052678523 0.070378791 6 6 -0.081506129 0.056161353 0.077937713 7 1 -0.008962449 -0.051393164 -0.012132867 8 1 -0.002178284 0.001033324 -0.000380346 9 1 0.001503312 -0.000387887 0.000013705 10 1 -0.001208520 0.000085479 0.000240757 11 1 0.003332459 0.000738653 -0.001067936 12 1 0.000788498 -0.062638421 -0.015514115 13 1 -0.003966106 0.028608678 0.011923126 14 1 0.023536574 0.025580411 0.045664264 15 1 0.009525553 0.019394973 0.007684721 16 1 -0.002123654 0.026811333 0.040192217 ------------------------------------------------------------------- Cartesian Forces: Max 0.163121558 RMS 0.053465278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.119009576 RMS 0.033848756 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 --- 0.01480 0.01595 0.02150 0.02374 0.03119 Eigenvalues --- 0.03735 0.04046 0.04232 0.04276 0.04357 Eigenvalues --- 0.04556 0.05125 0.05631 0.05776 0.06048 Eigenvalues --- 0.06657 0.06800 0.07158 0.07619 0.08052 Eigenvalues --- 0.08764 0.09496 0.10739 0.12147 0.15571 Eigenvalues --- 0.15997 0.16000 0.17178 0.24694 0.27998 Eigenvalues --- 0.30971 0.31371 0.32056 0.32333 0.32892 Eigenvalues --- 0.33124 0.33874 0.33875 0.33875 0.44239 Eigenvalues --- 0.53683 0.567741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D35 D37 D34 D36 1 0.33502 0.33099 0.33087 0.32684 0.24979 D32 D33 D31 R23 D42 1 0.24583 0.24576 0.24167 -0.22564 -0.20876 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02905 -0.02905 -0.01979 0.04357 2 R2 -0.20089 0.20089 0.00091 0.01595 3 R3 0.00745 -0.00745 0.00050 0.02150 4 R4 0.01297 -0.01297 0.00192 0.02374 5 R5 -0.16316 0.16316 -0.01739 0.03119 6 R6 -0.09673 0.09673 0.00561 0.03735 7 R7 -0.06641 0.06641 0.00136 0.04046 8 R8 0.00037 -0.00037 0.01500 0.04232 9 R9 0.01965 -0.01965 0.03733 0.04276 10 R10 0.00037 -0.00037 0.00314 0.01480 11 R11 -0.21377 0.21377 0.01283 0.04556 12 R12 0.00314 -0.00314 0.01613 0.05125 13 R13 0.00674 -0.00674 -0.00002 0.05631 14 R14 -0.14814 0.14814 0.00338 0.05776 15 R15 -0.09613 0.09613 -0.00347 0.06048 16 R16 0.02638 -0.02638 -0.01055 0.06657 17 R17 0.14244 -0.14244 -0.01249 0.06800 18 R18 -0.07511 0.07511 -0.00087 0.07158 19 R19 0.00969 -0.00969 0.02251 0.07619 20 R20 0.00225 -0.00225 0.01729 0.08052 21 R21 -0.09175 0.09175 0.02234 0.08764 22 R22 -0.22648 0.22648 -0.02315 0.09496 23 R23 -0.02286 0.02286 0.00557 0.10739 24 R24 0.01013 -0.01013 0.03639 0.12147 25 R25 0.00044 -0.00044 0.09222 0.15571 26 A1 0.03312 -0.03312 0.00224 0.15997 27 A2 -0.04708 0.04708 0.00006 0.16000 28 A3 0.01395 -0.01395 -0.00949 0.17178 29 A4 0.04973 -0.04973 -0.04136 0.24694 30 A5 -0.03289 0.03289 0.01794 0.27998 31 A6 -0.01684 0.01684 -0.00245 0.30971 32 A7 0.03890 -0.03890 -0.01846 0.31371 33 A8 -0.01143 0.01143 -0.01254 0.32056 34 A9 -0.02748 0.02748 -0.00347 0.32333 35 A10 -0.03671 0.03671 -0.00923 0.32892 36 A11 0.03027 -0.03027 -0.00217 0.33124 37 A12 0.00645 -0.00645 0.00168 0.33874 38 A13 -0.04649 0.04649 -0.00065 0.33875 39 A14 -0.01167 0.01167 0.00012 0.33875 40 A15 0.01286 -0.01286 0.05032 0.44239 41 A16 -0.02495 0.02495 -0.00193 0.53683 42 A17 -0.01949 0.01949 0.09119 0.56774 43 A18 0.01406 -0.01406 0.000001000.00000 44 A19 0.10151 -0.10151 0.000001000.00000 45 A20 0.03766 -0.03766 0.000001000.00000 46 A21 -0.03787 0.03787 0.000001000.00000 47 A22 0.06880 -0.06880 0.000001000.00000 48 A23 -0.02269 0.02269 0.000001000.00000 49 A24 0.05084 -0.05084 0.000001000.00000 50 A25 0.04140 -0.04140 0.000001000.00000 51 A26 0.01647 -0.01647 0.000001000.00000 52 A27 0.04093 -0.04093 0.000001000.00000 53 A28 0.05858 -0.05858 0.000001000.00000 54 A29 0.00307 -0.00307 0.000001000.00000 55 A30 0.03619 -0.03619 0.000001000.00000 56 D1 -0.24497 0.24497 0.000001000.00000 57 D2 -0.25602 0.25602 0.000001000.00000 58 D3 -0.11780 0.11780 0.000001000.00000 59 D4 -0.12885 0.12885 0.000001000.00000 60 D5 0.00517 -0.00517 0.000001000.00000 61 D6 -0.00300 0.00300 0.000001000.00000 62 D7 0.01539 -0.01539 0.000001000.00000 63 D8 0.00723 -0.00723 0.000001000.00000 64 D9 0.08136 -0.08136 0.000001000.00000 65 D10 0.20041 -0.20041 0.000001000.00000 66 D11 0.09019 -0.09019 0.000001000.00000 67 D12 0.20924 -0.20924 0.000001000.00000 68 D13 -0.13191 0.13191 0.000001000.00000 69 D14 -0.02604 0.02604 0.000001000.00000 70 D15 -0.21527 0.21527 0.000001000.00000 71 D16 -0.10940 0.10940 0.000001000.00000 72 D17 -0.13224 0.13224 0.000001000.00000 73 D18 -0.14329 0.14329 0.000001000.00000 74 D19 0.16349 -0.16349 0.000001000.00000 75 D20 0.16518 -0.16518 0.000001000.00000 76 D21 0.17725 -0.17725 0.000001000.00000 77 D22 0.13781 -0.13781 0.000001000.00000 78 D23 0.13950 -0.13950 0.000001000.00000 79 D24 0.15157 -0.15157 0.000001000.00000 80 D25 0.17183 -0.17183 0.000001000.00000 81 D26 0.17352 -0.17352 0.000001000.00000 82 D27 0.18559 -0.18559 0.000001000.00000 83 D28 0.09454 -0.09454 0.000001000.00000 84 D29 0.10337 -0.10337 0.000001000.00000 85 D30 -0.00667 0.00667 0.000001000.00000 86 D31 0.00794 -0.00794 0.000001000.00000 87 D32 0.00075 -0.00075 0.000001000.00000 88 D33 -0.01675 0.01675 0.000001000.00000 89 D34 -0.00214 0.00214 0.000001000.00000 90 D35 -0.00932 0.00932 0.000001000.00000 91 D36 0.01528 -0.01528 0.000001000.00000 92 D37 0.02989 -0.02989 0.000001000.00000 93 D38 0.02270 -0.02270 0.000001000.00000 94 D39 -0.11281 0.11281 0.000001000.00000 95 D40 -0.16216 0.16216 0.000001000.00000 96 D41 -0.05629 0.05629 0.000001000.00000 97 D42 -0.08256 0.08256 0.000001000.00000 98 D43 -0.16592 0.16592 0.000001000.00000 RFO step: Lambda0=5.121591450D-02 Lambda=-9.47522761D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.02844674 RMS(Int)= 0.00073563 Iteration 2 RMS(Cart)= 0.00067577 RMS(Int)= 0.00020758 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00020758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.10670 0.00000 -0.00001 0.00006 2.50568 R2 3.48554 0.04769 0.00000 0.07283 0.07255 3.55809 R3 2.07542 0.01193 0.00000 -0.00132 -0.00135 2.07406 R4 2.07542 0.00170 0.00000 -0.00424 -0.00441 2.07102 R5 4.14819 0.04535 0.00000 0.06179 0.06172 4.20991 R6 3.64140 0.05213 0.00000 0.04444 0.04471 3.68611 R7 2.91018 -0.10828 0.00000 0.00346 0.00317 2.91335 R8 2.07542 -0.00095 0.00000 -0.00023 -0.00023 2.07518 R9 2.50562 0.11901 0.00000 0.00399 0.00362 2.50924 R10 2.07542 -0.00055 0.00000 -0.00018 -0.00018 2.07524 R11 3.30597 0.04703 0.00000 0.07626 0.07627 3.38224 R12 2.07542 0.00341 0.00000 -0.00047 -0.00047 2.07495 R13 2.07542 0.01226 0.00000 -0.00104 -0.00099 2.07442 R14 3.95558 0.05621 0.00000 0.06014 0.06046 4.01603 R15 3.53538 0.05255 0.00000 0.04479 0.04481 3.58019 R16 2.53223 0.09572 0.00000 0.00080 0.00119 2.53342 R17 4.72897 0.01169 0.00000 -0.03873 -0.03891 4.69006 R18 3.52255 0.00622 0.00000 0.02949 0.02937 3.55192 R19 2.07542 -0.02040 0.00000 -0.00423 -0.00440 2.07102 R20 2.07542 0.00600 0.00000 0.00059 0.00058 2.07600 R21 3.65988 -0.00191 0.00000 0.03239 0.03250 3.69237 R22 4.78995 0.00059 0.00000 0.07047 0.07069 4.86063 R23 4.80621 0.00920 0.00000 0.00966 0.00969 4.81590 R24 2.07542 -0.01915 0.00000 -0.00442 -0.00438 2.07104 R25 2.07542 -0.00067 0.00000 0.00032 0.00022 2.07564 A1 2.14183 0.02323 0.00000 -0.00615 -0.00620 2.13563 A2 2.14180 -0.02646 0.00000 0.01003 0.00999 2.15178 A3 1.99956 0.00323 0.00000 -0.00388 -0.00392 1.99564 A4 2.14180 -0.02520 0.00000 -0.01820 -0.01829 2.12351 A5 2.14183 0.01386 0.00000 0.01173 0.01175 2.15359 A6 1.99956 0.01134 0.00000 0.00647 0.00649 2.00605 A7 2.14179 -0.02607 0.00000 -0.01450 -0.01510 2.12669 A8 1.99957 0.01189 0.00000 0.00465 0.00493 2.00449 A9 2.14183 0.01418 0.00000 0.00986 0.01014 2.15197 A10 2.14180 -0.02464 0.00000 0.00725 0.00740 2.14919 A11 2.14183 0.02225 0.00000 -0.00549 -0.00567 2.13616 A12 1.99956 0.00239 0.00000 -0.00176 -0.00179 1.99776 A13 2.29239 0.01314 0.00000 0.01382 0.01369 2.30608 A14 1.86069 0.01389 0.00000 0.00842 0.00828 1.86898 A15 1.99956 -0.01516 0.00000 -0.00739 -0.00758 1.99198 A16 2.27125 0.00612 0.00000 0.00676 0.00666 2.27791 A17 1.96535 0.00929 0.00000 0.00931 0.00902 1.97437 A18 1.99956 -0.00998 0.00000 -0.00651 -0.00661 1.99294 A19 1.35000 0.10276 0.00000 -0.00662 -0.00726 1.34275 A20 1.35757 -0.02380 0.00000 -0.01436 -0.01422 1.34335 A21 2.03575 -0.03309 0.00000 0.00485 0.00520 2.04096 A22 1.33085 0.10406 0.00000 0.00381 0.00358 1.33443 A23 2.05220 -0.03619 0.00000 0.00054 0.00080 2.05300 A24 1.36319 -0.01944 0.00000 -0.01700 -0.01710 1.34609 A25 2.12523 -0.04637 0.00000 -0.02066 -0.02059 2.10465 A26 1.60066 0.01579 0.00000 -0.00142 -0.00132 1.59934 A27 1.36993 0.00614 0.00000 -0.00937 -0.00944 1.36049 A28 1.96230 -0.03114 0.00000 -0.02241 -0.02245 1.93986 A29 1.62273 0.00830 0.00000 0.00063 0.00061 1.62334 A30 1.34802 0.00657 0.00000 -0.00837 -0.00816 1.33986 D1 0.00000 -0.05686 0.00000 0.05297 0.05281 0.05281 D2 -3.14159 -0.03882 0.00000 0.06333 0.06350 -3.07809 D3 -3.14157 0.00382 0.00000 0.03438 0.03395 -3.10762 D4 0.00003 0.02186 0.00000 0.04475 0.04464 0.04467 D5 0.00000 -0.00018 0.00000 -0.00145 -0.00131 -0.00131 D6 -3.14158 0.01577 0.00000 0.00705 0.00735 -3.13423 D7 3.14159 -0.01687 0.00000 -0.01104 -0.01115 3.13043 D8 0.00001 -0.00092 0.00000 -0.00254 -0.00250 -0.00248 D9 3.14159 -0.00603 0.00000 -0.02569 -0.02548 3.11611 D10 0.00000 0.05910 0.00000 -0.03879 -0.03853 -0.03853 D11 -0.00003 -0.02327 0.00000 -0.03488 -0.03488 -0.03490 D12 3.14157 0.04185 0.00000 -0.04799 -0.04792 3.09365 D13 0.16640 -0.00293 0.00000 0.03793 0.03781 0.20421 D14 -2.62724 -0.02057 0.00000 0.00487 0.00451 -2.62273 D15 2.73512 0.01585 0.00000 0.06471 0.06485 2.79997 D16 -0.05852 -0.00180 0.00000 0.03165 0.03155 -0.02697 D17 1.15712 -0.01783 0.00000 0.03224 0.03179 1.18891 D18 -1.98447 0.00022 0.00000 0.04261 0.04248 -1.94198 D19 -1.02128 0.01371 0.00000 -0.04257 -0.04292 -1.06421 D20 1.35293 0.01074 0.00000 -0.04537 -0.04563 1.30729 D21 -2.93144 -0.00168 0.00000 -0.05181 -0.05218 -2.98362 D22 1.21239 0.00427 0.00000 -0.03996 -0.03993 1.17246 D23 -2.69659 0.00130 0.00000 -0.04276 -0.04264 -2.73922 D24 -0.69776 -0.01111 0.00000 -0.04920 -0.04919 -0.74695 D25 -3.12391 -0.00177 0.00000 -0.05099 -0.05102 3.10826 D26 -0.74971 -0.00474 0.00000 -0.05379 -0.05373 -0.80343 D27 1.24912 -0.01715 0.00000 -0.06022 -0.06028 1.18884 D28 -1.14901 0.01230 0.00000 -0.02263 -0.02218 -1.17120 D29 1.99256 -0.00495 0.00000 -0.03182 -0.03158 1.96098 D30 1.06770 -0.02148 0.00000 -0.00646 -0.00654 1.06116 D31 -1.42346 -0.01740 0.00000 -0.00728 -0.00752 -1.43098 D32 2.85727 0.00179 0.00000 -0.00059 -0.00065 2.85663 D33 -3.12114 -0.00190 0.00000 0.00350 0.00349 -3.11765 D34 0.67089 0.00218 0.00000 0.00267 0.00251 0.67339 D35 -1.33157 0.02137 0.00000 0.00936 0.00938 -1.32219 D36 -1.17208 -0.00781 0.00000 -0.00664 -0.00669 -1.17877 D37 2.61995 -0.00374 0.00000 -0.00746 -0.00767 2.61227 D38 0.61749 0.01546 0.00000 -0.00077 -0.00080 0.61669 D39 -0.03160 0.00269 0.00000 0.03466 0.03441 0.00281 D40 -2.03748 0.01949 0.00000 0.05309 0.05298 -1.98451 D41 1.45206 0.00184 0.00000 0.02002 0.01968 1.47174 D42 2.17228 -0.01973 0.00000 0.01951 0.01925 2.19153 D43 -1.54218 -0.00096 0.00000 0.04629 0.04629 -1.49590 Item Value Threshold Converged? Maximum Force 0.119010 0.000450 NO RMS Force 0.033849 0.000300 NO Maximum Displacement 0.136949 0.001800 NO RMS Displacement 0.028732 0.001200 NO Predicted change in Energy=-1.354931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913996 -1.064637 0.456145 2 6 0 -2.339151 -0.488972 -0.590900 3 6 0 -0.815129 -0.553260 -0.814508 4 6 0 -0.009051 -1.185596 0.030195 5 6 0 -0.615609 0.199841 0.987302 6 6 0 -1.926569 0.338916 1.230869 7 1 0 -2.335470 -1.571722 1.238950 8 1 0 -3.996869 -1.061963 0.624828 9 1 0 -2.895727 0.072136 -1.353326 10 1 0 -0.458152 -0.032376 -1.712962 11 1 0 1.075726 -1.264435 -0.120407 12 1 0 -0.376646 -1.664071 0.947236 13 1 0 0.124541 0.873163 0.540207 14 1 0 -0.210343 -0.458316 1.767976 15 1 0 -2.636508 1.102269 0.892666 16 1 0 -2.267348 -0.238738 2.100713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325950 0.000000 3 C 2.506254 1.541680 0.000000 4 C 2.938497 2.510062 1.327830 0.000000 5 C 2.676493 2.436346 1.963031 1.789806 0.000000 6 C 1.882862 2.043151 2.492959 2.728118 1.340628 7 H 1.097548 2.126197 2.750526 2.649982 2.481871 8 H 1.095935 2.134091 3.529013 4.033802 3.627183 9 H 2.137001 1.098140 2.238378 3.439320 3.270136 10 H 3.435369 2.237333 1.098168 2.137804 2.714801 11 H 4.036113 3.533283 2.136089 1.098015 2.496345 12 H 2.653043 2.756474 2.128358 1.097737 1.879596 13 H 3.604836 3.033907 2.180118 2.125194 1.095937 14 H 3.065659 3.177587 2.654054 1.894555 1.098573 15 H 2.227787 2.195777 2.995437 3.589110 2.215257 16 H 1.950606 2.704174 3.272060 3.206788 2.039676 6 7 8 9 10 6 C 0.000000 7 H 1.953920 0.000000 8 H 2.572136 1.843162 0.000000 9 H 2.772815 3.120265 2.532151 0.000000 10 H 3.310627 3.822002 4.364382 2.466178 0.000000 11 H 3.662029 3.684906 5.131041 4.367946 2.531202 12 H 2.548464 1.982579 3.684087 3.827894 3.121815 13 H 2.229235 3.537988 4.553887 3.653646 2.497259 14 H 1.967103 2.456768 4.001119 4.151529 3.515646 15 H 1.095949 2.713073 2.570256 2.484521 3.580775 16 H 1.098382 1.588748 2.418094 3.524470 4.226097 11 12 13 14 15 11 H 0.000000 12 H 1.846335 0.000000 13 H 2.431149 2.618095 0.000000 14 H 2.422765 1.468032 1.841847 0.000000 15 H 4.517553 3.572478 2.792867 3.014610 0.000000 16 H 4.142652 2.633788 3.064741 2.095280 1.842270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460525 -0.302098 0.625844 2 6 0 -0.761347 -0.959465 -0.289121 3 6 0 0.780126 -0.936845 -0.300379 4 6 0 1.477555 -0.258162 0.603012 5 6 0 0.655574 1.021828 -0.340055 6 6 0 -0.682888 1.079706 -0.389572 7 1 0 -0.984627 0.327683 1.388410 8 1 0 -2.555010 -0.324755 0.677449 9 1 0 -1.221679 -1.547366 -1.094341 10 1 0 1.244208 -1.513624 -1.111506 11 1 0 2.575199 -0.246192 0.628913 12 1 0 0.997822 0.349280 1.381406 13 1 0 1.419037 0.977471 -1.125061 14 1 0 0.969046 1.566392 0.561083 15 1 0 -1.371483 0.928990 -1.228753 16 1 0 -1.123480 1.612342 0.464021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8189938 4.0163150 3.0903098 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.8602767349 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.325809980485 A.U. after 15 cycles Convg = 0.5036D-08 -V/T = 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026416158 -0.029680363 0.025443532 2 6 0.092636769 -0.027310712 -0.145363668 3 6 -0.140964276 -0.014772754 -0.116880009 4 6 0.027915541 -0.034815262 0.016314033 5 6 0.088463577 0.058858962 0.078846080 6 6 -0.057056350 0.063631474 0.076820118 7 1 -0.007326524 -0.048546831 -0.010251588 8 1 -0.003331936 0.001900608 -0.000375569 9 1 0.001354022 -0.001599843 -0.000233092 10 1 -0.001125380 -0.000900614 0.000371090 11 1 0.002761401 0.001507806 -0.001133404 12 1 0.000217513 -0.059171487 -0.014664843 13 1 -0.004158538 0.025341275 0.008412154 14 1 0.022857478 0.022828550 0.041703047 15 1 0.008184605 0.018544324 0.006017871 16 1 -0.004011743 0.024184869 0.034974249 ------------------------------------------------------------------- Cartesian Forces: Max 0.145363668 RMS 0.048186553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100592254 RMS 0.031035237 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 --- -0.01852 0.01492 0.01608 0.02120 0.02418 Eigenvalues --- 0.03120 0.03717 0.04037 0.04151 0.04420 Eigenvalues --- 0.04519 0.05138 0.05657 0.05770 0.06037 Eigenvalues --- 0.06623 0.06790 0.07144 0.07501 0.08002 Eigenvalues --- 0.08825 0.09252 0.10530 0.11583 0.15939 Eigenvalues --- 0.15999 0.16000 0.17140 0.24830 0.27991 Eigenvalues --- 0.31053 0.31407 0.32194 0.32429 0.32957 Eigenvalues --- 0.33190 0.33872 0.33875 0.33875 0.44365 Eigenvalues --- 0.53542 0.563961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 R22 R11 D15 1 0.25164 0.23740 0.23515 0.22518 0.21483 R2 D12 D10 D27 D21 1 0.20896 -0.20428 -0.19327 -0.18514 -0.17679 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02762 -0.02762 -0.00960 -0.01852 2 R2 -0.20896 0.20896 0.00204 0.01492 3 R3 0.00802 -0.00802 0.00077 0.01608 4 R4 0.01402 -0.01402 -0.00293 0.02120 5 R5 -0.17275 0.17275 0.00163 0.02418 6 R6 -0.10904 0.10904 0.00057 0.03120 7 R7 -0.06369 0.06369 -0.00669 0.03717 8 R8 0.00038 -0.00038 0.00063 0.04037 9 R9 0.02046 -0.02046 0.01887 0.04151 10 R10 0.00037 -0.00037 0.02973 0.04420 11 R11 -0.22518 0.22518 0.01682 0.04519 12 R12 0.00307 -0.00307 0.01616 0.05138 13 R13 0.00620 -0.00620 -0.00021 0.05657 14 R14 -0.16169 0.16169 0.00264 0.05770 15 R15 -0.10735 0.10735 -0.00129 0.06037 16 R16 0.02409 -0.02409 -0.01085 0.06623 17 R17 0.13486 -0.13486 -0.01036 0.06790 18 R18 -0.08269 0.08269 -0.00373 0.07144 19 R19 0.01134 -0.01134 0.02398 0.07501 20 R20 0.00209 -0.00209 0.01477 0.08002 21 R21 -0.09888 0.09888 -0.01997 0.08825 22 R22 -0.23515 0.23515 -0.02777 0.09252 23 R23 -0.02930 0.02930 0.00934 0.10530 24 R24 0.01016 -0.01016 0.03033 0.11583 25 R25 0.00098 -0.00098 0.08051 0.15939 26 A1 0.03454 -0.03454 0.00710 0.15999 27 A2 -0.04665 0.04665 0.01821 0.16000 28 A3 0.01392 -0.01392 -0.01402 0.17140 29 A4 0.05081 -0.05081 -0.04332 0.24830 30 A5 -0.03346 0.03346 0.01914 0.27991 31 A6 -0.01722 0.01722 -0.00288 0.31053 32 A7 0.04280 -0.04280 -0.01723 0.31407 33 A8 -0.01345 0.01345 -0.01157 0.32194 34 A9 -0.02927 0.02927 -0.00285 0.32429 35 A10 -0.03721 0.03721 -0.00740 0.32957 36 A11 0.03183 -0.03183 -0.00205 0.33190 37 A12 0.00654 -0.00654 0.00097 0.33872 38 A13 -0.04533 0.04533 0.00160 0.33875 39 A14 -0.01191 0.01191 -0.00026 0.33875 40 A15 0.01423 -0.01423 0.04829 0.44365 41 A16 -0.02260 0.02260 -0.00207 0.53542 42 A17 -0.01910 0.01910 0.07976 0.56396 43 A18 0.01451 -0.01451 0.000001000.00000 44 A19 0.09995 -0.09995 0.000001000.00000 45 A20 0.03762 -0.03762 0.000001000.00000 46 A21 -0.03882 0.03882 0.000001000.00000 47 A22 0.06513 -0.06513 0.000001000.00000 48 A23 -0.02307 0.02307 0.000001000.00000 49 A24 0.05200 -0.05200 0.000001000.00000 50 A25 0.04395 -0.04395 0.000001000.00000 51 A26 0.01442 -0.01442 0.000001000.00000 52 A27 0.04031 -0.04031 0.000001000.00000 53 A28 0.06035 -0.06035 0.000001000.00000 54 A29 0.00218 -0.00218 0.000001000.00000 55 A30 0.03353 -0.03353 0.000001000.00000 56 D1 -0.23740 0.23740 0.000001000.00000 57 D2 -0.25164 0.25164 0.000001000.00000 58 D3 -0.11334 0.11334 0.000001000.00000 59 D4 -0.12758 0.12758 0.000001000.00000 60 D5 0.00434 -0.00434 0.000001000.00000 61 D6 -0.00569 0.00569 0.000001000.00000 62 D7 0.01732 -0.01732 0.000001000.00000 63 D8 0.00729 -0.00729 0.000001000.00000 64 D9 0.07917 -0.07917 0.000001000.00000 65 D10 0.19327 -0.19327 0.000001000.00000 66 D11 0.09018 -0.09018 0.000001000.00000 67 D12 0.20428 -0.20428 0.000001000.00000 68 D13 -0.12900 0.12900 0.000001000.00000 69 D14 -0.02184 0.02184 0.000001000.00000 70 D15 -0.21483 0.21483 0.000001000.00000 71 D16 -0.10767 0.10767 0.000001000.00000 72 D17 -0.12668 0.12668 0.000001000.00000 73 D18 -0.14092 0.14092 0.000001000.00000 74 D19 0.16052 -0.16052 0.000001000.00000 75 D20 0.16398 -0.16398 0.000001000.00000 76 D21 0.17679 -0.17679 0.000001000.00000 77 D22 0.13403 -0.13403 0.000001000.00000 78 D23 0.13749 -0.13749 0.000001000.00000 79 D24 0.15029 -0.15029 0.000001000.00000 80 D25 0.16888 -0.16888 0.000001000.00000 81 D26 0.17233 -0.17233 0.000001000.00000 82 D27 0.18514 -0.18514 0.000001000.00000 83 D28 0.09003 -0.09003 0.000001000.00000 84 D29 0.10104 -0.10104 0.000001000.00000 85 D30 -0.00335 0.00335 0.000001000.00000 86 D31 0.01033 -0.01033 0.000001000.00000 87 D32 0.00157 -0.00157 0.000001000.00000 88 D33 -0.01572 0.01572 0.000001000.00000 89 D34 -0.00204 0.00204 0.000001000.00000 90 D35 -0.01080 0.01080 0.000001000.00000 91 D36 0.01725 -0.01725 0.000001000.00000 92 D37 0.03092 -0.03092 0.000001000.00000 93 D38 0.02217 -0.02217 0.000001000.00000 94 D39 -0.10994 0.10994 0.000001000.00000 95 D40 -0.16192 0.16192 0.000001000.00000 96 D41 -0.05476 0.05476 0.000001000.00000 97 D42 -0.07702 0.07702 0.000001000.00000 98 D43 -0.16285 0.16285 0.000001000.00000 RFO step: Lambda0=4.079236954D-03 Lambda=-8.38905945D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03928842 RMS(Int)= 0.00099719 Iteration 2 RMS(Cart)= 0.00094252 RMS(Int)= 0.00029874 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00029874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50568 0.09284 0.00000 0.01958 0.01945 2.52513 R2 3.55809 0.05015 0.00000 0.09249 0.09260 3.65070 R3 2.07406 0.01080 0.00000 0.00132 0.00133 2.07539 R4 2.07102 0.00073 0.00000 -0.00469 -0.00470 2.06632 R5 4.20991 0.04424 0.00000 0.07975 0.07952 4.28942 R6 3.68611 0.05000 0.00000 0.07468 0.07505 3.76117 R7 2.91335 -0.09751 0.00000 -0.03772 -0.03836 2.87500 R8 2.07518 -0.00134 0.00000 -0.00081 -0.00081 2.07438 R9 2.50924 0.10059 0.00000 0.02300 0.02247 2.53170 R10 2.07524 -0.00110 0.00000 -0.00073 -0.00073 2.07451 R11 3.38224 0.05117 0.00000 0.09617 0.09615 3.47839 R12 2.07495 0.00278 0.00000 0.00057 0.00057 2.07551 R13 2.07442 0.01028 0.00000 0.00117 0.00122 2.07564 R14 4.01603 0.05464 0.00000 0.08696 0.08698 4.10302 R15 3.58019 0.05081 0.00000 0.07659 0.07686 3.65705 R16 2.53342 0.07929 0.00000 0.01741 0.01788 2.55130 R17 4.69006 0.00976 0.00000 -0.00749 -0.00737 4.68268 R18 3.55192 0.00753 0.00000 0.04224 0.04211 3.59403 R19 2.07102 -0.02016 0.00000 -0.00744 -0.00745 2.06357 R20 2.07600 0.00495 0.00000 0.00329 0.00319 2.07919 R21 3.69237 0.00027 0.00000 0.03750 0.03746 3.72983 R22 4.86063 0.00332 0.00000 0.05950 0.05951 4.92014 R23 4.81590 0.00843 0.00000 0.01969 0.01983 4.83573 R24 2.07104 -0.01797 0.00000 -0.00679 -0.00667 2.06437 R25 2.07564 -0.00088 0.00000 0.00108 0.00096 2.07660 A1 2.13563 0.02293 0.00000 0.00672 0.00692 2.14254 A2 2.15178 -0.02466 0.00000 -0.00492 -0.00532 2.14647 A3 1.99564 0.00253 0.00000 -0.00125 -0.00159 1.99405 A4 2.12351 -0.01992 0.00000 -0.01569 -0.01529 2.10822 A5 2.15359 0.01099 0.00000 0.01006 0.00973 2.16331 A6 2.00605 0.00878 0.00000 0.00542 0.00509 2.01113 A7 2.12669 -0.02181 0.00000 -0.01473 -0.01477 2.11191 A8 2.00449 0.01000 0.00000 0.00527 0.00518 2.00967 A9 2.15197 0.01169 0.00000 0.00928 0.00920 2.16117 A10 2.14919 -0.02328 0.00000 -0.00548 -0.00583 2.14336 A11 2.13616 0.02181 0.00000 0.00575 0.00549 2.14165 A12 1.99776 0.00209 0.00000 0.00024 -0.00015 1.99762 A13 2.30608 0.01115 0.00000 0.00795 0.00757 2.31365 A14 1.86898 0.01487 0.00000 0.02108 0.02105 1.89002 A15 1.99198 -0.01454 0.00000 -0.01446 -0.01460 1.97738 A16 2.27791 0.00396 0.00000 0.00134 0.00128 2.27919 A17 1.97437 0.01057 0.00000 0.01688 0.01656 1.99094 A18 1.99294 -0.00943 0.00000 -0.01033 -0.01041 1.98253 A19 1.34275 0.09673 0.00000 0.06193 0.06184 1.40458 A20 1.34335 -0.02333 0.00000 -0.02073 -0.02080 1.32255 A21 2.04096 -0.03228 0.00000 -0.01665 -0.01661 2.02435 A22 1.33443 0.09845 0.00000 0.06981 0.06993 1.40435 A23 2.05300 -0.03371 0.00000 -0.01638 -0.01639 2.03661 A24 1.34609 -0.01992 0.00000 -0.01935 -0.01944 1.32666 A25 2.10465 -0.04033 0.00000 -0.03231 -0.03166 2.07299 A26 1.59934 0.01243 0.00000 0.00492 0.00470 1.60404 A27 1.36049 0.00353 0.00000 -0.00202 -0.00202 1.35847 A28 1.93986 -0.02667 0.00000 -0.02552 -0.02489 1.91497 A29 1.62334 0.00584 0.00000 0.00162 0.00122 1.62456 A30 1.33986 0.00428 0.00000 -0.00156 -0.00156 1.33830 D1 0.05281 -0.05352 0.00000 -0.02176 -0.02179 0.03101 D2 -3.07809 -0.03575 0.00000 0.00375 0.00402 -3.07407 D3 -3.10762 0.00142 0.00000 0.01542 0.01524 -3.09239 D4 0.04467 0.01919 0.00000 0.04093 0.04105 0.08572 D5 -0.00131 0.00035 0.00000 -0.00006 0.00010 -0.00121 D6 -3.13423 0.01585 0.00000 0.02147 0.02175 -3.11247 D7 3.13043 -0.01599 0.00000 -0.02352 -0.02354 3.10690 D8 -0.00248 -0.00049 0.00000 -0.00198 -0.00188 -0.00437 D9 3.11611 -0.00451 0.00000 -0.01783 -0.01772 3.09839 D10 -0.03853 0.05600 0.00000 0.03303 0.03315 -0.00537 D11 -0.03490 -0.02136 0.00000 -0.04124 -0.04135 -0.07626 D12 3.09365 0.03915 0.00000 0.00962 0.00952 3.10317 D13 0.20421 -0.00343 0.00000 0.01709 0.01697 0.22118 D14 -2.62273 -0.02261 0.00000 -0.01346 -0.01361 -2.63634 D15 2.79997 0.01714 0.00000 0.04517 0.04524 2.84521 D16 -0.02697 -0.00204 0.00000 0.01462 0.01467 -0.01230 D17 1.18891 -0.01858 0.00000 -0.00258 -0.00321 1.18571 D18 -1.94198 -0.00080 0.00000 0.02294 0.02261 -1.91937 D19 -1.06421 0.01504 0.00000 -0.00466 -0.00553 -1.06973 D20 1.30729 0.01060 0.00000 -0.01421 -0.01469 1.29260 D21 -2.98362 -0.00067 0.00000 -0.02515 -0.02561 -3.00923 D22 1.17246 0.00601 0.00000 -0.01669 -0.01718 1.15528 D23 -2.73922 0.00156 0.00000 -0.02624 -0.02635 -2.76557 D24 -0.74695 -0.00971 0.00000 -0.03717 -0.03727 -0.78422 D25 3.10826 -0.00004 0.00000 -0.02665 -0.02693 3.08132 D26 -0.80343 -0.00449 0.00000 -0.03620 -0.03610 -0.83953 D27 1.18884 -0.01576 0.00000 -0.04713 -0.04702 1.14182 D28 -1.17120 0.01432 0.00000 0.00485 0.00565 -1.16555 D29 1.96098 -0.00253 0.00000 -0.01856 -0.01799 1.94299 D30 1.06116 -0.02141 0.00000 -0.02861 -0.02809 1.03307 D31 -1.43098 -0.01663 0.00000 -0.01825 -0.01814 -1.44912 D32 2.85663 0.00126 0.00000 -0.00248 -0.00227 2.85436 D33 -3.11765 -0.00285 0.00000 -0.00277 -0.00254 -3.12019 D34 0.67339 0.00193 0.00000 0.00759 0.00741 0.68080 D35 -1.32219 0.01981 0.00000 0.02336 0.02328 -1.29891 D36 -1.17877 -0.00846 0.00000 -0.01094 -0.01063 -1.18940 D37 2.61227 -0.00368 0.00000 -0.00058 -0.00068 2.61160 D38 0.61669 0.01420 0.00000 0.01519 0.01520 0.63189 D39 0.00281 0.00180 0.00000 0.02156 0.02128 0.02409 D40 -1.98451 0.01912 0.00000 0.04621 0.04557 -1.93894 D41 1.47174 -0.00006 0.00000 0.01566 0.01499 1.48673 D42 2.19153 -0.02075 0.00000 -0.00756 -0.00732 2.18421 D43 -1.49590 -0.00018 0.00000 0.02052 0.02095 -1.47494 Item Value Threshold Converged? Maximum Force 0.100592 0.000450 NO RMS Force 0.031035 0.000300 NO Maximum Displacement 0.143742 0.001800 NO RMS Displacement 0.039864 0.001200 NO Predicted change in Energy=-6.072286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893409 -1.069167 0.439999 2 6 0 -2.339949 -0.513356 -0.641806 3 6 0 -0.836339 -0.573862 -0.865640 4 6 0 -0.031521 -1.183350 0.015064 5 6 0 -0.600387 0.229452 1.048746 6 6 0 -1.922304 0.372625 1.282789 7 1 0 -2.302221 -1.563273 1.222630 8 1 0 -3.972729 -1.086097 0.614387 9 1 0 -2.904760 0.037929 -1.404724 10 1 0 -0.478267 -0.062999 -1.768926 11 1 0 1.052108 -1.279046 -0.136222 12 1 0 -0.406447 -1.658874 0.931442 13 1 0 0.149495 0.895108 0.616272 14 1 0 -0.188783 -0.458358 1.802455 15 1 0 -2.627855 1.130279 0.934171 16 1 0 -2.292933 -0.214771 2.134349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336243 0.000000 3 C 2.486273 1.521382 0.000000 4 C 2.895516 2.491828 1.339719 0.000000 5 C 2.704613 2.536888 2.089464 1.840684 0.000000 6 C 1.931865 2.159503 2.586678 2.757399 1.350089 7 H 1.098252 2.140064 2.736533 2.599738 2.477970 8 H 1.093449 2.138229 3.505682 3.987702 3.645823 9 H 2.151463 1.097712 2.223345 3.429698 3.371399 10 H 3.424125 2.222404 1.097781 2.153460 2.835439 11 H 3.992891 3.513964 2.143727 1.098315 2.531887 12 H 2.602739 2.743310 2.142793 1.098381 1.901880 13 H 3.626115 3.124718 2.307770 2.171222 1.091996 14 H 3.089397 3.256524 2.747981 1.935229 1.100263 15 H 2.269865 2.295240 3.058258 3.597025 2.221541 16 H 1.990323 2.792561 3.354183 3.247076 2.059267 6 7 8 9 10 6 C 0.000000 7 H 1.973742 0.000000 8 H 2.603627 1.840722 0.000000 9 H 2.880967 3.135266 2.545742 0.000000 10 H 3.404112 3.811435 4.351802 2.455748 0.000000 11 H 3.686290 3.630259 5.084253 4.358936 2.546868 12 H 2.558956 1.920388 3.625875 3.818164 3.137508 13 H 2.238211 3.524517 4.573610 3.761338 2.645983 14 H 1.991402 2.454313 4.015447 4.231883 3.604840 15 H 1.092418 2.728456 2.612139 2.596216 3.653953 16 H 1.098888 1.627813 2.427182 3.600449 4.307157 11 12 13 14 15 11 H 0.000000 12 H 1.847040 0.000000 13 H 2.471417 2.632722 0.000000 14 H 2.443728 1.499093 1.831210 0.000000 15 H 4.526888 3.565675 2.805359 3.037558 0.000000 16 H 4.180607 2.662940 3.082506 2.144047 1.833510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436561 -0.326773 0.621563 2 6 0 -0.751109 -1.009888 -0.299878 3 6 0 0.770024 -0.986768 -0.314891 4 6 0 1.458453 -0.281396 0.592503 5 6 0 0.657803 1.099660 -0.323881 6 6 0 -0.690295 1.147285 -0.379608 7 1 0 -0.949667 0.297410 1.382803 8 1 0 -2.527318 -0.353700 0.693360 9 1 0 -1.218217 -1.590116 -1.106177 10 1 0 1.237203 -1.556764 -1.128507 11 1 0 2.555980 -0.275296 0.633652 12 1 0 0.970666 0.311083 1.378297 13 1 0 1.428845 1.082081 -1.096953 14 1 0 0.982749 1.594422 0.603588 15 1 0 -1.372593 0.999016 -1.219764 16 1 0 -1.157540 1.639149 0.484860 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3817558 4.0852280 2.9945807 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.7243450415 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.267496923655 A.U. after 15 cycles Convg = 0.2021D-08 -V/T = 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020044695 -0.020689637 0.012805314 2 6 0.085679616 -0.023451068 -0.107534122 3 6 -0.118821866 -0.015862025 -0.084915816 4 6 0.018540591 -0.021964583 0.003430964 5 6 0.062174379 0.048116724 0.071087438 6 6 -0.036747235 0.051304278 0.057352849 7 1 -0.006685555 -0.043857365 -0.010727697 8 1 -0.004479542 0.002515841 0.000146671 9 1 -0.000063601 -0.002172664 0.000556337 10 1 0.000351123 -0.001540845 0.001000586 11 1 0.001793859 0.002474504 -0.000581087 12 1 -0.000229086 -0.053230145 -0.015641445 13 1 -0.005393482 0.020999985 0.003033732 14 1 0.019765335 0.020469297 0.037194255 15 1 0.007390298 0.015932200 0.002308121 16 1 -0.003230139 0.020955502 0.030483901 ------------------------------------------------------------------- Cartesian Forces: Max 0.118821866 RMS 0.038444878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086693354 RMS 0.023784129 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 Eigenvalues --- -0.08222 0.01428 0.01632 0.02137 0.02445 Eigenvalues --- 0.03052 0.03819 0.04152 0.04259 0.04470 Eigenvalues --- 0.04537 0.05134 0.05669 0.05854 0.06186 Eigenvalues --- 0.06675 0.06944 0.07244 0.07661 0.07992 Eigenvalues --- 0.08818 0.09834 0.10523 0.12434 0.15968 Eigenvalues --- 0.15988 0.17277 0.22351 0.24950 0.28147 Eigenvalues --- 0.31151 0.31708 0.32311 0.32536 0.33063 Eigenvalues --- 0.33267 0.33875 0.33875 0.33880 0.46631 Eigenvalues --- 0.53529 0.579841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 D2 D1 R22 R2 1 0.26774 0.25832 0.25446 0.25180 0.23781 D15 D12 D10 D40 D20 1 0.22825 -0.21087 -0.19590 0.18933 -0.16942 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02530 -0.07063 -0.02439 -0.08222 2 R2 -0.21868 0.23781 0.01645 0.01428 3 R3 0.00820 -0.01311 0.00394 0.01632 4 R4 0.01435 -0.00592 0.00682 0.02137 5 R5 -0.18034 0.16043 -0.00278 0.02445 6 R6 -0.12143 0.11751 -0.02705 0.03052 7 R7 -0.05747 0.05327 0.00218 0.03819 8 R8 0.00043 -0.00433 0.01573 0.04152 9 R9 0.02081 -0.08449 0.03980 0.04259 10 R10 0.00042 -0.00584 0.01110 0.04470 11 R11 -0.23638 0.26774 0.02527 0.04537 12 R12 0.00295 -0.00812 0.01583 0.05134 13 R13 0.00538 -0.01966 0.00277 0.05669 14 R14 -0.17407 0.14856 0.00001 0.05854 15 R15 -0.11788 0.13144 0.00078 0.06186 16 R16 0.02067 -0.10677 0.00376 0.06675 17 R17 0.12804 -0.07766 0.01103 0.06944 18 R18 -0.08806 0.12621 0.01147 0.07244 19 R19 0.01283 -0.00956 0.01811 0.07661 20 R20 0.00172 -0.00508 0.01357 0.07992 21 R21 -0.10413 0.13341 -0.01239 0.08818 22 R22 -0.24095 0.25180 -0.01623 0.09834 23 R23 -0.03521 0.08116 0.01398 0.10523 24 R24 0.00973 -0.00142 0.02188 0.12434 25 R25 0.00163 0.00014 0.01652 0.15968 26 A1 0.02892 -0.05551 0.00173 0.15988 27 A2 -0.04387 0.05508 -0.00727 0.17277 28 A3 0.01327 0.00307 0.15382 0.22351 29 A4 0.04771 0.00428 -0.03016 0.24950 30 A5 -0.03208 -0.00523 0.01718 0.28147 31 A6 -0.01516 0.00084 -0.00117 0.31151 32 A7 0.04299 -0.00898 -0.03644 0.31708 33 A8 -0.01355 0.00962 -0.01687 0.32311 34 A9 -0.02911 -0.00103 -0.00165 0.32536 35 A10 -0.03640 0.03695 -0.01645 0.33063 36 A11 0.02729 -0.04934 -0.00540 0.33267 37 A12 0.00596 0.01721 -0.00064 0.33875 38 A13 -0.04331 0.00693 -0.00234 0.33875 39 A14 -0.01234 0.03454 0.00310 0.33880 40 A15 0.01550 0.01011 0.06883 0.46631 41 A16 -0.02135 -0.01515 -0.00045 0.53529 42 A17 -0.01784 0.03673 0.13107 0.57984 43 A18 0.01501 0.00832 0.000001000.00000 44 A19 0.09202 -0.14883 0.000001000.00000 45 A20 0.03932 -0.03184 0.000001000.00000 46 A21 -0.03566 0.02612 0.000001000.00000 47 A22 0.05634 -0.11121 0.000001000.00000 48 A23 -0.02036 0.01949 0.000001000.00000 49 A24 0.05431 -0.04555 0.000001000.00000 50 A25 0.04362 -0.00941 0.000001000.00000 51 A26 0.01342 -0.04451 0.000001000.00000 52 A27 0.04034 -0.04618 0.000001000.00000 53 A28 0.05883 -0.03382 0.000001000.00000 54 A29 0.00360 -0.02700 0.000001000.00000 55 A30 0.03185 -0.04237 0.000001000.00000 56 D1 -0.23085 0.25446 0.000001000.00000 57 D2 -0.24705 0.25832 0.000001000.00000 58 D3 -0.11171 0.06680 0.000001000.00000 59 D4 -0.12791 0.07066 0.000001000.00000 60 D5 0.00353 -0.00931 0.000001000.00000 61 D6 -0.00744 0.00459 0.000001000.00000 62 D7 0.01790 -0.01299 0.000001000.00000 63 D8 0.00693 0.00091 0.000001000.00000 64 D9 0.07928 -0.03194 0.000001000.00000 65 D10 0.18638 -0.19590 0.000001000.00000 66 D11 0.09167 -0.04692 0.000001000.00000 67 D12 0.19877 -0.21087 0.000001000.00000 68 D13 -0.12556 0.10143 0.000001000.00000 69 D14 -0.01784 -0.03767 0.000001000.00000 70 D15 -0.21329 0.22825 0.000001000.00000 71 D16 -0.10557 0.08914 0.000001000.00000 72 D17 -0.12258 0.12401 0.000001000.00000 73 D18 -0.13878 0.12787 0.000001000.00000 74 D19 0.15932 -0.12191 0.000001000.00000 75 D20 0.16266 -0.16942 0.000001000.00000 76 D21 0.17585 -0.15265 0.000001000.00000 77 D22 0.13420 -0.10384 0.000001000.00000 78 D23 0.13754 -0.15136 0.000001000.00000 79 D24 0.15073 -0.13458 0.000001000.00000 80 D25 0.16894 -0.11631 0.000001000.00000 81 D26 0.17229 -0.16382 0.000001000.00000 82 D27 0.18547 -0.14705 0.000001000.00000 83 D28 0.08617 -0.07462 0.000001000.00000 84 D29 0.09856 -0.08959 0.000001000.00000 85 D30 -0.00009 -0.01314 0.000001000.00000 86 D31 0.01347 0.02633 0.000001000.00000 87 D32 0.00286 0.00351 0.000001000.00000 88 D33 -0.01594 -0.02355 0.000001000.00000 89 D34 -0.00237 0.01591 0.000001000.00000 90 D35 -0.01299 -0.00690 0.000001000.00000 91 D36 0.01639 -0.02594 0.000001000.00000 92 D37 0.02995 0.01352 0.000001000.00000 93 D38 0.01934 -0.00929 0.000001000.00000 94 D39 -0.10669 0.10090 0.000001000.00000 95 D40 -0.15955 0.18933 0.000001000.00000 96 D41 -0.05183 0.05022 0.000001000.00000 97 D42 -0.07270 0.01300 0.000001000.00000 98 D43 -0.16043 0.13982 0.000001000.00000 RFO step: Lambda0=6.689115260D-03 Lambda=-1.36526095D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.03571259 RMS(Int)= 0.00086430 Iteration 2 RMS(Cart)= 0.00072883 RMS(Int)= 0.00033761 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00033761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52513 0.06838 0.00000 0.02563 0.02542 2.55055 R2 3.65070 0.03909 0.00000 0.07820 0.07836 3.72906 R3 2.07539 0.00695 0.00000 0.00014 0.00012 2.07551 R4 2.06632 0.00200 0.00000 0.00182 0.00178 2.06810 R5 4.28942 0.03417 0.00000 0.06259 0.06224 4.35167 R6 3.76117 0.04149 0.00000 0.08231 0.08259 3.84376 R7 2.87500 -0.08669 0.00000 -0.08957 -0.09028 2.78471 R8 2.07438 -0.00145 0.00000 -0.00204 -0.00204 2.07233 R9 2.53170 0.07241 0.00000 0.02540 0.02489 2.55659 R10 2.07451 -0.00143 0.00000 -0.00241 -0.00241 2.07209 R11 3.47839 0.04070 0.00000 0.08610 0.08617 3.56456 R12 2.07551 0.00163 0.00000 -0.00034 -0.00034 2.07517 R13 2.07564 0.00608 0.00000 -0.00139 -0.00145 2.07419 R14 4.10302 0.04325 0.00000 0.07723 0.07689 4.17990 R15 3.65705 0.04391 0.00000 0.09334 0.09376 3.75082 R16 2.55130 0.05275 0.00000 0.01054 0.01122 2.56252 R17 4.68268 0.00851 0.00000 0.01338 0.01348 4.69616 R18 3.59403 0.01107 0.00000 0.05974 0.05994 3.65397 R19 2.06357 -0.01507 0.00000 -0.00827 -0.00809 2.05548 R20 2.07919 0.00391 0.00000 0.00445 0.00430 2.08349 R21 3.72983 0.00471 0.00000 0.04933 0.04939 3.77922 R22 4.92014 0.00323 0.00000 0.03782 0.03787 4.95802 R23 4.83573 0.00692 0.00000 0.02845 0.02841 4.86414 R24 2.06437 -0.01247 0.00000 -0.00500 -0.00482 2.05955 R25 2.07660 -0.00012 0.00000 0.00228 0.00219 2.07878 A1 2.14254 0.01566 0.00000 0.00232 0.00223 2.14477 A2 2.14647 -0.01810 0.00000 -0.01003 -0.01010 2.13636 A3 1.99405 0.00185 0.00000 0.00729 0.00712 2.00117 A4 2.10822 -0.01151 0.00000 -0.00135 -0.00130 2.10692 A5 2.16331 0.00508 0.00000 -0.00408 -0.00419 2.15912 A6 2.01113 0.00602 0.00000 0.00485 0.00473 2.01586 A7 2.11191 -0.01441 0.00000 -0.00851 -0.00883 2.10309 A8 2.00967 0.00777 0.00000 0.00909 0.00910 2.01877 A9 2.16117 0.00627 0.00000 -0.00126 -0.00123 2.15994 A10 2.14336 -0.01793 0.00000 -0.01363 -0.01361 2.12976 A11 2.14165 0.01496 0.00000 0.00271 0.00210 2.14375 A12 1.99762 0.00159 0.00000 0.00958 0.00935 2.00696 A13 2.31365 0.00549 0.00000 -0.00767 -0.00839 2.30526 A14 1.89002 0.01282 0.00000 0.02674 0.02712 1.91714 A15 1.97738 -0.01030 0.00000 -0.00584 -0.00595 1.97143 A16 2.27919 0.00037 0.00000 -0.01251 -0.01261 2.26658 A17 1.99094 0.00895 0.00000 0.01875 0.01863 2.00957 A18 1.98253 -0.00610 0.00000 -0.00090 -0.00093 1.98160 A19 1.40458 0.07090 0.00000 0.05222 0.05229 1.45688 A20 1.32255 -0.01544 0.00000 -0.00841 -0.00853 1.31402 A21 2.02435 -0.02501 0.00000 -0.02609 -0.02575 1.99860 A22 1.40435 0.07349 0.00000 0.06355 0.06379 1.46814 A23 2.03661 -0.02627 0.00000 -0.02826 -0.02787 2.00874 A24 1.32666 -0.01269 0.00000 -0.00569 -0.00575 1.32091 A25 2.07299 -0.02980 0.00000 -0.03197 -0.03171 2.04128 A26 1.60404 0.00919 0.00000 0.00411 0.00365 1.60769 A27 1.35847 0.00447 0.00000 0.01041 0.01044 1.36891 A28 1.91497 -0.01854 0.00000 -0.01875 -0.01851 1.89646 A29 1.62456 0.00368 0.00000 -0.00191 -0.00235 1.62221 A30 1.33830 0.00436 0.00000 0.00795 0.00791 1.34621 D1 0.03101 -0.04198 0.00000 -0.02957 -0.02963 0.00138 D2 -3.07407 -0.02788 0.00000 -0.00945 -0.00921 -3.08328 D3 -3.09239 -0.00076 0.00000 0.00007 -0.00025 -3.09264 D4 0.08572 0.01334 0.00000 0.02019 0.02017 0.10589 D5 -0.00121 0.00003 0.00000 -0.00385 -0.00380 -0.00501 D6 -3.11247 0.01292 0.00000 0.02001 0.02042 -3.09205 D7 3.10690 -0.01289 0.00000 -0.02246 -0.02278 3.08412 D8 -0.00437 0.00000 0.00000 0.00140 0.00144 -0.00293 D9 3.09839 -0.00152 0.00000 0.00190 0.00219 3.10057 D10 -0.00537 0.04522 0.00000 0.04739 0.04744 0.04207 D11 -0.07626 -0.01558 0.00000 -0.02393 -0.02390 -0.10016 D12 3.10317 0.03115 0.00000 0.02155 0.02135 3.12452 D13 0.22118 -0.00383 0.00000 0.00102 0.00100 0.22218 D14 -2.63634 -0.01778 0.00000 -0.02411 -0.02400 -2.66034 D15 2.84521 0.01261 0.00000 0.03318 0.03321 2.87842 D16 -0.01230 -0.00135 0.00000 0.00806 0.00820 -0.00410 D17 1.18571 -0.01391 0.00000 -0.00081 -0.00157 1.18414 D18 -1.91937 0.00020 0.00000 0.01932 0.01885 -1.90053 D19 -1.06973 0.01230 0.00000 0.00529 0.00441 -1.06532 D20 1.29260 0.00665 0.00000 -0.01840 -0.01896 1.27364 D21 -3.00923 -0.00068 0.00000 -0.01923 -0.01972 -3.02895 D22 1.15528 0.00416 0.00000 -0.01212 -0.01244 1.14284 D23 -2.76557 -0.00148 0.00000 -0.03581 -0.03581 -2.80138 D24 -0.78422 -0.00882 0.00000 -0.03665 -0.03656 -0.82078 D25 3.08132 0.00189 0.00000 -0.00523 -0.00546 3.07587 D26 -0.83953 -0.00375 0.00000 -0.02892 -0.02883 -0.86836 D27 1.14182 -0.01109 0.00000 -0.02975 -0.02958 1.11224 D28 -1.16555 0.01147 0.00000 0.00674 0.00757 -1.15798 D29 1.94299 -0.00259 0.00000 -0.01910 -0.01852 1.92447 D30 1.03307 -0.01722 0.00000 -0.03102 -0.03028 1.00279 D31 -1.44912 -0.01066 0.00000 0.00003 0.00045 -1.44868 D32 2.85436 0.00217 0.00000 0.00751 0.00786 2.86221 D33 -3.12019 -0.00460 0.00000 -0.01864 -0.01846 -3.13866 D34 0.68080 0.00197 0.00000 0.01241 0.01227 0.69307 D35 -1.29891 0.01480 0.00000 0.01989 0.01968 -1.27923 D36 -1.18940 -0.00642 0.00000 -0.00825 -0.00812 -1.19752 D37 2.61160 0.00015 0.00000 0.02280 0.02261 2.63420 D38 0.63189 0.01298 0.00000 0.03028 0.03002 0.66191 D39 0.02409 0.00182 0.00000 0.01786 0.01751 0.04161 D40 -1.93894 0.01592 0.00000 0.05019 0.04932 -1.88962 D41 1.48673 0.00197 0.00000 0.02507 0.02432 1.51105 D42 2.18421 -0.01793 0.00000 -0.03132 -0.03081 2.15340 D43 -1.47494 -0.00150 0.00000 0.00085 0.00140 -1.47354 Item Value Threshold Converged? Maximum Force 0.086693 0.000450 NO RMS Force 0.023784 0.000300 NO Maximum Displacement 0.114180 0.001800 NO RMS Displacement 0.036190 0.001200 NO Predicted change in Energy=-4.888996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872632 -1.073312 0.425346 2 6 0 -2.323641 -0.538361 -0.685558 3 6 0 -0.868073 -0.595419 -0.908237 4 6 0 -0.056645 -1.181146 0.002158 5 6 0 -0.587123 0.251051 1.109168 6 6 0 -1.916807 0.395545 1.332486 7 1 0 -2.278272 -1.567305 1.205733 8 1 0 -3.953312 -1.086389 0.597532 9 1 0 -2.896883 0.003740 -1.447213 10 1 0 -0.506019 -0.093231 -1.813249 11 1 0 1.026331 -1.271331 -0.155718 12 1 0 -0.434722 -1.666343 0.911221 13 1 0 0.155320 0.915805 0.673279 14 1 0 -0.158083 -0.449555 1.844467 15 1 0 -2.609494 1.150718 0.961400 16 1 0 -2.316244 -0.192228 2.172171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349693 0.000000 3 C 2.454604 1.473608 0.000000 4 C 2.849648 2.454668 1.352890 0.000000 5 C 2.728571 2.619104 2.205758 1.886283 0.000000 6 C 1.973333 2.260574 2.665087 2.777756 1.356027 7 H 1.098315 2.153547 2.720679 2.556039 2.485101 8 H 1.094390 2.145339 3.468010 3.943027 3.658107 9 H 2.160349 1.096630 2.183015 3.401703 3.454162 10 H 3.401871 2.184852 1.096505 2.163609 2.943744 11 H 3.946994 3.469912 2.147536 1.098133 2.553589 12 H 2.555614 2.718467 2.155249 1.097612 1.933600 13 H 3.631329 3.179039 2.415022 2.211909 1.087713 14 H 3.125979 3.331449 2.846532 1.984846 1.102537 15 H 2.302803 2.376377 3.094687 3.588144 2.218383 16 H 2.034029 2.878624 3.427634 3.285224 2.077578 6 7 8 9 10 6 C 0.000000 7 H 1.999876 0.000000 8 H 2.623669 1.845792 0.000000 9 H 2.973346 3.144675 2.546646 0.000000 10 H 3.482079 3.798425 4.322275 2.420664 0.000000 11 H 3.695306 3.586301 5.039686 4.322658 2.546258 12 H 2.573990 1.869552 3.579836 3.796528 3.146824 13 H 2.235830 3.517345 4.571147 3.826786 2.763756 14 H 2.017282 2.480433 4.045265 4.306002 3.691465 15 H 1.089866 2.749010 2.634937 2.683201 3.697391 16 H 1.100045 1.681155 2.441108 3.670897 4.378389 11 12 13 14 15 11 H 0.000000 12 H 1.851774 0.000000 13 H 2.495889 2.659372 0.000000 14 H 2.465541 1.558220 1.825955 0.000000 15 H 4.509269 3.559212 2.789695 3.057793 0.000000 16 H 4.213827 2.702431 3.095649 2.198013 1.831793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412643 -0.349114 0.615409 2 6 0 -0.722427 -1.055875 -0.304243 3 6 0 0.750898 -1.032472 -0.321177 4 6 0 1.436328 -0.295949 0.583274 5 6 0 0.655902 1.171206 -0.309168 6 6 0 -0.698329 1.203586 -0.370958 7 1 0 -0.925258 0.268165 1.382037 8 1 0 -2.504537 -0.381715 0.681693 9 1 0 -1.194687 -1.633982 -1.107587 10 1 0 1.225568 -1.597044 -1.132515 11 1 0 2.533906 -0.289924 0.617661 12 1 0 0.944276 0.276143 1.380361 13 1 0 1.420835 1.159350 -1.082380 14 1 0 0.999101 1.639624 0.628056 15 1 0 -1.363006 1.041600 -1.219353 16 1 0 -1.194569 1.669495 0.493202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0337045 4.1863936 2.9231491 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9315947673 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.218920094343 A.U. after 14 cycles Convg = 0.5593D-08 -V/T = 1.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015507436 -0.009745419 0.004873899 2 6 0.060473562 -0.020148447 -0.074081818 3 6 -0.083671699 -0.015567467 -0.057976080 4 6 0.013041183 -0.009715510 -0.003576913 5 6 0.048580483 0.032697302 0.057213499 6 6 -0.029967297 0.036750911 0.040533369 7 1 -0.007076823 -0.039254798 -0.010566853 8 1 -0.003091181 0.002480434 0.000360661 9 1 -0.003040472 -0.001735249 0.000268966 10 1 0.002840545 -0.001433555 -0.000088107 11 1 0.001303826 0.002395861 0.000270851 12 1 0.000243658 -0.047153530 -0.015292959 13 1 -0.004565145 0.018862223 -0.000454276 14 1 0.016500021 0.018534231 0.031916324 15 1 0.006102363 0.014536425 0.000557995 16 1 -0.002165589 0.018496588 0.026041443 ------------------------------------------------------------------- Cartesian Forces: Max 0.083671699 RMS 0.028459496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058488317 RMS 0.017098544 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 Eigenvalues --- -0.07743 0.01500 0.01652 0.02129 0.02451 Eigenvalues --- 0.02946 0.03881 0.03976 0.04254 0.04450 Eigenvalues --- 0.04517 0.05195 0.05658 0.05888 0.06342 Eigenvalues --- 0.06633 0.06985 0.07442 0.07731 0.08008 Eigenvalues --- 0.08718 0.09619 0.10409 0.12287 0.15826 Eigenvalues --- 0.15965 0.17528 0.23658 0.25888 0.28518 Eigenvalues --- 0.31198 0.32033 0.32409 0.32579 0.33158 Eigenvalues --- 0.33308 0.33875 0.33878 0.33958 0.46750 Eigenvalues --- 0.53472 0.575181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 R11 D1 R22 R2 1 0.26437 0.25957 0.25647 0.25199 0.23255 D15 D12 D10 D40 D20 1 0.22337 -0.21579 -0.20344 0.18506 -0.17519 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02249 -0.06456 -0.01964 -0.07743 2 R2 -0.22661 0.23255 0.00827 0.01500 3 R3 0.00834 -0.01223 0.00478 0.01652 4 R4 0.01396 -0.00697 0.00954 0.02129 5 R5 -0.18501 0.15498 0.00221 0.02451 6 R6 -0.13278 0.11586 0.03713 0.02946 7 R7 -0.04850 0.07627 0.01068 0.03881 8 R8 0.00057 0.00113 0.04096 0.03976 9 R9 0.02062 -0.07682 -0.00484 0.04254 10 R10 0.00059 -0.00099 -0.01137 0.04450 11 R11 -0.24504 0.25957 0.00120 0.04517 12 R12 0.00292 -0.00802 0.00810 0.05195 13 R13 0.00499 -0.01825 0.00195 0.05658 14 R14 -0.18356 0.14656 0.00080 0.05888 15 R15 -0.12829 0.12784 0.00001 0.06342 16 R16 0.01867 -0.09188 0.00404 0.06633 17 R17 0.12132 -0.06726 0.00523 0.06985 18 R18 -0.09419 0.11768 0.01326 0.07442 19 R19 0.01390 -0.00551 0.01262 0.07731 20 R20 0.00139 -0.00528 0.00925 0.08008 21 R21 -0.10968 0.12411 -0.01092 0.08718 22 R22 -0.24440 0.25199 -0.01152 0.09619 23 R23 -0.04043 0.09477 0.01229 0.10409 24 R24 0.00890 0.00199 0.01356 0.12287 25 R25 0.00212 -0.00066 0.02343 0.15826 26 A1 0.02390 -0.05032 -0.00032 0.15965 27 A2 -0.04070 0.05474 -0.00166 0.17528 28 A3 0.01248 0.00277 0.08633 0.23658 29 A4 0.04384 0.00591 -0.06225 0.25888 30 A5 -0.02976 -0.01734 0.02276 0.28518 31 A6 -0.01330 0.01106 0.00081 0.31198 32 A7 0.04256 -0.00452 -0.03177 0.32033 33 A8 -0.01380 0.01726 -0.01622 0.32409 34 A9 -0.02810 -0.01335 -0.00389 0.32579 35 A10 -0.03494 0.04065 -0.01909 0.33158 36 A11 0.02293 -0.04576 -0.00666 0.33308 37 A12 0.00532 0.01649 -0.00037 0.33875 38 A13 -0.03935 -0.00157 0.00200 0.33878 39 A14 -0.01390 0.03248 -0.01076 0.33958 40 A15 0.01565 0.01433 0.05081 0.46750 41 A16 -0.01907 -0.02021 -0.00066 0.53472 42 A17 -0.01764 0.03573 0.08268 0.57518 43 A18 0.01473 0.01013 0.000001000.00000 44 A19 0.08598 -0.15384 0.000001000.00000 45 A20 0.04030 -0.03497 0.000001000.00000 46 A21 -0.03174 0.02962 0.000001000.00000 47 A22 0.04956 -0.11817 0.000001000.00000 48 A23 -0.01699 0.01917 0.000001000.00000 49 A24 0.05550 -0.04751 0.000001000.00000 50 A25 0.04280 -0.00332 0.000001000.00000 51 A26 0.01289 -0.04374 0.000001000.00000 52 A27 0.03958 -0.04537 0.000001000.00000 53 A28 0.05709 -0.02616 0.000001000.00000 54 A29 0.00572 -0.02892 0.000001000.00000 55 A30 0.03005 -0.04147 0.000001000.00000 56 D1 -0.22600 0.25647 0.000001000.00000 57 D2 -0.24297 0.26437 0.000001000.00000 58 D3 -0.10996 0.06273 0.000001000.00000 59 D4 -0.12693 0.07064 0.000001000.00000 60 D5 0.00335 -0.00425 0.000001000.00000 61 D6 -0.00861 0.00808 0.000001000.00000 62 D7 0.01828 -0.01242 0.000001000.00000 63 D8 0.00631 -0.00009 0.000001000.00000 64 D9 0.07836 -0.02871 0.000001000.00000 65 D10 0.18044 -0.20344 0.000001000.00000 66 D11 0.09206 -0.04105 0.000001000.00000 67 D12 0.19414 -0.21579 0.000001000.00000 68 D13 -0.12177 0.10168 0.000001000.00000 69 D14 -0.01388 -0.02950 0.000001000.00000 70 D15 -0.21173 0.22337 0.000001000.00000 71 D16 -0.10385 0.09219 0.000001000.00000 72 D17 -0.12072 0.11753 0.000001000.00000 73 D18 -0.13769 0.12544 0.000001000.00000 74 D19 0.15825 -0.12697 0.000001000.00000 75 D20 0.16243 -0.17519 0.000001000.00000 76 D21 0.17495 -0.15645 0.000001000.00000 77 D22 0.13529 -0.10661 0.000001000.00000 78 D23 0.13946 -0.15484 0.000001000.00000 79 D24 0.15199 -0.13609 0.000001000.00000 80 D25 0.16814 -0.12033 0.000001000.00000 81 D26 0.17231 -0.16855 0.000001000.00000 82 D27 0.18484 -0.14981 0.000001000.00000 83 D28 0.08341 -0.07436 0.000001000.00000 84 D29 0.09710 -0.08671 0.000001000.00000 85 D30 0.00307 -0.01837 0.000001000.00000 86 D31 0.01485 0.02282 0.000001000.00000 87 D32 0.00337 -0.00298 0.000001000.00000 88 D33 -0.01474 -0.02744 0.000001000.00000 89 D34 -0.00296 0.01376 0.000001000.00000 90 D35 -0.01444 -0.01205 0.000001000.00000 91 D36 0.01510 -0.03008 0.000001000.00000 92 D37 0.02688 0.01111 0.000001000.00000 93 D38 0.01540 -0.01469 0.000001000.00000 94 D39 -0.10422 0.10228 0.000001000.00000 95 D40 -0.15795 0.18506 0.000001000.00000 96 D41 -0.05006 0.05388 0.000001000.00000 97 D42 -0.06804 0.01889 0.000001000.00000 98 D43 -0.15801 0.14058 0.000001000.00000 RFO step: Lambda0=4.697382031D-03 Lambda=-9.09736342D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02954558 RMS(Int)= 0.00066623 Iteration 2 RMS(Cart)= 0.00051429 RMS(Int)= 0.00029599 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00029599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55055 0.04636 0.00000 0.02139 0.02121 2.57176 R2 3.72906 0.02820 0.00000 0.06744 0.06756 3.79662 R3 2.07551 0.00473 0.00000 -0.00040 -0.00042 2.07509 R4 2.06810 0.00128 0.00000 0.00136 0.00132 2.06942 R5 4.35167 0.02470 0.00000 0.05452 0.05425 4.40592 R6 3.84376 0.03293 0.00000 0.08764 0.08773 3.93148 R7 2.78471 -0.05849 0.00000 -0.05804 -0.05852 2.72620 R8 2.07233 0.00054 0.00000 0.00339 0.00339 2.07572 R9 2.55659 0.04971 0.00000 0.02280 0.02249 2.57909 R10 2.07209 0.00035 0.00000 0.00244 0.00244 2.07454 R11 3.56456 0.02913 0.00000 0.07317 0.07334 3.63790 R12 2.07517 0.00105 0.00000 -0.00053 -0.00053 2.07464 R13 2.07419 0.00432 0.00000 -0.00102 -0.00115 2.07303 R14 4.17990 0.03236 0.00000 0.07161 0.07103 4.25093 R15 3.75082 0.03569 0.00000 0.10143 0.10176 3.85257 R16 2.56252 0.03889 0.00000 0.01577 0.01629 2.57881 R17 4.69616 0.01032 0.00000 0.03847 0.03858 4.73474 R18 3.65397 0.01103 0.00000 0.06869 0.06913 3.72310 R19 2.05548 -0.00834 0.00000 -0.00022 0.00008 2.05555 R20 2.08349 0.00291 0.00000 0.00411 0.00399 2.08748 R21 3.77922 0.00570 0.00000 0.05609 0.05618 3.83540 R22 4.95802 0.00246 0.00000 0.03416 0.03422 4.99223 R23 4.86414 0.00872 0.00000 0.05225 0.05209 4.91623 R24 2.05955 -0.00677 0.00000 0.00116 0.00129 2.06084 R25 2.07878 0.00009 0.00000 0.00214 0.00211 2.08090 A1 2.14477 0.00991 0.00000 -0.00228 -0.00254 2.14224 A2 2.13636 -0.01272 0.00000 -0.00725 -0.00731 2.12905 A3 2.00117 0.00168 0.00000 0.00843 0.00842 2.00959 A4 2.10692 -0.00721 0.00000 0.00280 0.00258 2.10950 A5 2.15912 0.00060 0.00000 -0.01832 -0.01833 2.14079 A6 2.01586 0.00608 0.00000 0.01435 0.01430 2.03016 A7 2.10309 -0.00914 0.00000 -0.00066 -0.00104 2.10205 A8 2.01877 0.00703 0.00000 0.01543 0.01542 2.03418 A9 2.15994 0.00156 0.00000 -0.01612 -0.01608 2.14386 A10 2.12976 -0.01249 0.00000 -0.00945 -0.00944 2.12032 A11 2.14375 0.00879 0.00000 -0.00372 -0.00442 2.13933 A12 2.00696 0.00141 0.00000 0.01031 0.01024 2.01720 A13 2.30526 0.00084 0.00000 -0.02368 -0.02432 2.28094 A14 1.91714 0.01043 0.00000 0.02968 0.03023 1.94737 A15 1.97143 -0.00654 0.00000 0.00074 0.00071 1.97213 A16 2.26658 -0.00154 0.00000 -0.02193 -0.02195 2.24463 A17 2.00957 0.00677 0.00000 0.01963 0.01959 2.02916 A18 1.98160 -0.00358 0.00000 0.00346 0.00349 1.98509 A19 1.45688 0.04993 0.00000 0.03941 0.03957 1.49644 A20 1.31402 -0.00990 0.00000 -0.00047 -0.00056 1.31347 A21 1.99860 -0.01736 0.00000 -0.02065 -0.02044 1.97816 A22 1.46814 0.05227 0.00000 0.05068 0.05096 1.51911 A23 2.00874 -0.01864 0.00000 -0.02603 -0.02577 1.98296 A24 1.32091 -0.00750 0.00000 0.00404 0.00408 1.32499 A25 2.04128 -0.02041 0.00000 -0.02359 -0.02378 2.01750 A26 1.60769 0.00648 0.00000 0.00456 0.00396 1.61165 A27 1.36891 0.00525 0.00000 0.01987 0.01985 1.38876 A28 1.89646 -0.01156 0.00000 -0.00744 -0.00746 1.88900 A29 1.62221 0.00190 0.00000 -0.00313 -0.00342 1.61879 A30 1.34621 0.00455 0.00000 0.01508 0.01497 1.36118 D1 0.00138 -0.03270 0.00000 -0.03806 -0.03797 -0.03659 D2 -3.08328 -0.02130 0.00000 -0.01266 -0.01254 -3.09582 D3 -3.09264 -0.00236 0.00000 -0.00884 -0.00899 -3.10163 D4 0.10589 0.00904 0.00000 0.01656 0.01644 0.12233 D5 -0.00501 0.00000 0.00000 -0.00147 -0.00148 -0.00649 D6 -3.09205 0.01072 0.00000 0.02550 0.02599 -3.06607 D7 3.08412 -0.01063 0.00000 -0.02588 -0.02637 3.05775 D8 -0.00293 0.00008 0.00000 0.00109 0.00110 -0.00183 D9 3.10057 0.00066 0.00000 0.01042 0.01054 3.11111 D10 0.04207 0.03553 0.00000 0.05373 0.05355 0.09561 D11 -0.10016 -0.01081 0.00000 -0.01774 -0.01765 -0.11781 D12 3.12452 0.02405 0.00000 0.02556 0.02536 -3.13331 D13 0.22218 -0.00385 0.00000 -0.00410 -0.00391 0.21827 D14 -2.66034 -0.01177 0.00000 -0.01139 -0.01101 -2.67135 D15 2.87842 0.00707 0.00000 0.01689 0.01683 2.89525 D16 -0.00410 -0.00086 0.00000 0.00960 0.00973 0.00563 D17 1.18414 -0.01173 0.00000 -0.00840 -0.00889 1.17525 D18 -1.90053 -0.00033 0.00000 0.01700 0.01654 -1.88398 D19 -1.06532 0.00855 0.00000 0.00324 0.00275 -1.06258 D20 1.27364 0.00320 0.00000 -0.02608 -0.02643 1.24721 D21 -3.02895 -0.00110 0.00000 -0.02247 -0.02274 -3.05169 D22 1.14284 0.00212 0.00000 -0.01529 -0.01539 1.12745 D23 -2.80138 -0.00323 0.00000 -0.04461 -0.04457 -2.84594 D24 -0.82078 -0.00754 0.00000 -0.04100 -0.04087 -0.86166 D25 3.07587 0.00200 0.00000 -0.00393 -0.00408 3.07178 D26 -0.86836 -0.00334 0.00000 -0.03325 -0.03326 -0.90161 D27 1.11224 -0.00765 0.00000 -0.02964 -0.02956 1.08267 D28 -1.15798 0.00977 0.00000 0.01025 0.01086 -1.14712 D29 1.92447 -0.00171 0.00000 -0.01791 -0.01733 1.90714 D30 1.00279 -0.01302 0.00000 -0.03490 -0.03439 0.96840 D31 -1.44868 -0.00582 0.00000 0.00815 0.00865 -1.44003 D32 2.86221 0.00244 0.00000 0.00926 0.00950 2.87171 D33 -3.13866 -0.00468 0.00000 -0.02525 -0.02517 3.11936 D34 0.69307 0.00251 0.00000 0.01779 0.01787 0.71094 D35 -1.27923 0.01078 0.00000 0.01891 0.01872 -1.26051 D36 -1.19752 -0.00442 0.00000 -0.00981 -0.00993 -1.20745 D37 2.63420 0.00277 0.00000 0.03323 0.03311 2.66731 D38 0.66191 0.01104 0.00000 0.03435 0.03396 0.69586 D39 0.04161 0.00148 0.00000 0.01982 0.01945 0.06105 D40 -1.88962 0.01152 0.00000 0.04681 0.04604 -1.84358 D41 1.51105 0.00359 0.00000 0.03952 0.03894 1.54999 D42 2.15340 -0.01389 0.00000 -0.03109 -0.03050 2.12290 D43 -1.47354 -0.00297 0.00000 -0.01010 -0.00976 -1.48330 Item Value Threshold Converged? Maximum Force 0.058488 0.000450 NO RMS Force 0.017099 0.000300 NO Maximum Displacement 0.099428 0.001800 NO RMS Displacement 0.029812 0.001200 NO Predicted change in Energy=-3.317839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.866324 -1.077087 0.413611 2 6 0 -2.316234 -0.562836 -0.719986 3 6 0 -0.891708 -0.616346 -0.941511 4 6 0 -0.067841 -1.179298 -0.010388 5 6 0 -0.572552 0.261975 1.161783 6 6 0 -1.912900 0.409487 1.371478 7 1 0 -2.271061 -1.579770 1.187417 8 1 0 -3.948071 -1.079454 0.584009 9 1 0 -2.906329 -0.023489 -1.473266 10 1 0 -0.516285 -0.116123 -1.843727 11 1 0 1.015173 -1.254618 -0.173743 12 1 0 -0.447889 -1.684813 0.885954 13 1 0 0.154192 0.937881 0.716586 14 1 0 -0.122402 -0.438148 1.888031 15 1 0 -2.584790 1.169298 0.970791 16 1 0 -2.341277 -0.164420 2.207947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360917 0.000000 3 C 2.438800 1.442641 0.000000 4 C 2.832265 2.436971 1.364794 0.000000 5 C 2.759390 2.694771 2.301554 1.925094 0.000000 6 C 2.009086 2.341434 2.728568 2.799649 1.364648 7 H 1.098091 2.162032 2.713510 2.539546 2.505516 8 H 1.095088 2.151788 3.447178 3.926762 3.677959 9 H 2.161475 1.098425 2.166320 3.396015 3.531499 10 H 3.397309 2.168447 1.097797 2.166235 3.029721 11 H 3.929697 3.446044 2.152453 1.097851 2.569933 12 H 2.537965 2.707137 2.162921 1.097002 1.970179 13 H 3.643543 3.227831 2.501762 2.249497 1.087753 14 H 3.179822 3.410308 2.937668 2.038695 1.104647 15 H 2.331514 2.435393 3.116401 3.579616 2.215585 16 H 2.080452 2.955022 3.496366 3.334591 2.098728 6 7 8 9 10 6 C 0.000000 7 H 2.029607 0.000000 8 H 2.641775 1.851157 0.000000 9 H 3.044164 3.147191 2.536271 0.000000 10 H 3.544621 3.795963 4.312663 2.420358 0.000000 11 H 3.705478 3.571808 5.023809 4.310756 2.535820 12 H 2.601555 1.850910 3.564955 3.790759 3.149068 13 H 2.231804 3.527336 4.573377 3.884131 2.848801 14 H 2.047242 2.531975 4.092370 4.384120 3.766279 15 H 1.090549 2.775379 2.658011 2.738530 3.721900 16 H 1.101162 1.746318 2.460946 3.726993 4.443984 11 12 13 14 15 11 H 0.000000 12 H 1.857034 0.000000 13 H 2.518140 2.696240 0.000000 14 H 2.492310 1.632260 1.828180 0.000000 15 H 4.488325 3.566440 2.760470 3.080352 0.000000 16 H 4.257550 2.764810 3.109114 2.258468 1.835391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406824 -0.354130 0.608989 2 6 0 -0.714699 -1.087942 -0.304562 3 6 0 0.727769 -1.076282 -0.323617 4 6 0 1.425010 -0.319956 0.573315 5 6 0 0.669174 1.224318 -0.292660 6 6 0 -0.693343 1.252653 -0.363442 7 1 0 -0.913753 0.246092 1.385145 8 1 0 -2.500281 -0.377904 0.663802 9 1 0 -1.207788 -1.654342 -1.106181 10 1 0 1.212319 -1.634805 -1.135048 11 1 0 2.522691 -0.320116 0.592637 12 1 0 0.937090 0.230417 1.387217 13 1 0 1.419930 1.205879 -1.079573 14 1 0 1.036852 1.680199 0.643945 15 1 0 -1.333553 1.078542 -1.228956 16 1 0 -1.216032 1.714070 0.488877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7773489 4.2364957 2.8461479 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1222336357 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.185821425762 A.U. after 14 cycles Convg = 0.3231D-08 -V/T = 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009962590 -0.002336376 -0.000968418 2 6 0.037350997 -0.016429120 -0.049174711 3 6 -0.052728651 -0.013946694 -0.037738782 4 6 0.006257065 -0.001323153 -0.008349790 5 6 0.034259876 0.022190761 0.044982593 6 6 -0.020780844 0.025966448 0.027940822 7 1 -0.007365069 -0.034435084 -0.009599293 8 1 -0.001855657 0.002459625 0.000540247 9 1 -0.002943101 -0.002251981 0.000271226 10 1 0.002767944 -0.001888650 -0.000196158 11 1 0.000788446 0.002275770 0.000876900 12 1 0.001189596 -0.040747980 -0.014054262 13 1 -0.004640000 0.015614881 -0.001724697 14 1 0.012593811 0.016630543 0.025931324 15 1 0.005869611 0.012161360 0.000263030 16 1 -0.000801435 0.016059652 0.020999969 ------------------------------------------------------------------- Cartesian Forces: Max 0.052728651 RMS 0.020292501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036947284 RMS 0.011988853 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 --- -0.07277 0.01512 0.01656 0.02116 0.02442 Eigenvalues --- 0.03233 0.03956 0.03962 0.04293 0.04446 Eigenvalues --- 0.04571 0.05289 0.05632 0.05920 0.06465 Eigenvalues --- 0.06652 0.07005 0.07528 0.07787 0.08083 Eigenvalues --- 0.08672 0.09476 0.10344 0.12152 0.15767 Eigenvalues --- 0.15924 0.17737 0.22673 0.26513 0.28768 Eigenvalues --- 0.31223 0.32000 0.32454 0.32588 0.33126 Eigenvalues --- 0.33319 0.33875 0.33879 0.33946 0.47033 Eigenvalues --- 0.53529 0.576041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D1 R11 R22 R2 1 0.26793 0.26392 0.25813 0.25485 0.23343 D15 D12 D10 D40 D20 1 0.22708 -0.22008 -0.21475 0.17763 -0.17356 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02004 -0.06550 -0.01649 -0.07277 2 R2 -0.23344 0.23343 0.00139 0.01512 3 R3 0.00847 -0.01065 0.00263 0.01656 4 R4 0.01361 -0.00831 0.00889 0.02116 5 R5 -0.18848 0.15321 0.00310 0.02442 6 R6 -0.14382 0.10753 -0.02588 0.03233 7 R7 -0.04284 0.08721 -0.02799 0.03956 8 R8 0.00032 -0.00013 0.03177 0.03962 9 R9 0.02011 -0.07943 0.01143 0.04293 10 R10 0.00040 -0.00183 -0.00283 0.04446 11 R11 -0.25218 0.25813 0.00399 0.04571 12 R12 0.00291 -0.00843 0.00655 0.05289 13 R13 0.00476 -0.01680 0.00191 0.05632 14 R14 -0.19126 0.14428 0.00200 0.05920 15 R15 -0.13902 0.11469 0.00110 0.06465 16 R16 0.01664 -0.09268 0.00405 0.06652 17 R17 0.11302 -0.08006 0.00458 0.07005 18 R18 -0.10132 0.10565 0.01489 0.07528 19 R19 0.01391 -0.00658 0.00706 0.07787 20 R20 0.00118 -0.00794 -0.00610 0.08083 21 R21 -0.11548 0.11238 -0.00813 0.08672 22 R22 -0.24744 0.25485 -0.00741 0.09476 23 R23 -0.04680 0.08357 0.01077 0.10344 24 R24 0.00751 0.00073 0.00934 0.12152 25 R25 0.00255 -0.00301 0.01874 0.15767 26 A1 0.01976 -0.04183 0.00068 0.15924 27 A2 -0.03821 0.05277 -0.00055 0.17737 28 A3 0.01160 0.00103 0.06305 0.22673 29 A4 0.03987 0.00347 -0.03802 0.26513 30 A5 -0.02657 -0.01283 0.01616 0.28768 31 A6 -0.01208 0.00906 0.00193 0.31223 32 A7 0.04098 -0.00612 -0.02044 0.32000 33 A8 -0.01417 0.01547 0.00853 0.32454 34 A9 -0.02571 -0.00978 -0.00592 0.32588 35 A10 -0.03388 0.04155 -0.01190 0.33126 36 A11 0.01927 -0.03767 -0.00271 0.33319 37 A12 0.00472 0.01435 -0.00018 0.33875 38 A13 -0.03448 0.00259 0.00142 0.33879 39 A14 -0.01651 0.02551 -0.00609 0.33946 40 A15 0.01481 0.01588 0.03323 0.47033 41 A16 -0.01679 -0.01570 -0.00017 0.53529 42 A17 -0.01843 0.03169 0.05020 0.57604 43 A18 0.01394 0.01003 0.000001000.00000 44 A19 0.08134 -0.15191 0.000001000.00000 45 A20 0.04078 -0.04202 0.000001000.00000 46 A21 -0.02859 0.03110 0.000001000.00000 47 A22 0.04450 -0.11895 0.000001000.00000 48 A23 -0.01392 0.02025 0.000001000.00000 49 A24 0.05568 -0.05407 0.000001000.00000 50 A25 0.04191 -0.00112 0.000001000.00000 51 A26 0.01270 -0.04455 0.000001000.00000 52 A27 0.03814 -0.05199 0.000001000.00000 53 A28 0.05523 -0.02659 0.000001000.00000 54 A29 0.00794 -0.03019 0.000001000.00000 55 A30 0.02801 -0.04639 0.000001000.00000 56 D1 -0.22076 0.26392 0.000001000.00000 57 D2 -0.23852 0.26793 0.000001000.00000 58 D3 -0.10773 0.06588 0.000001000.00000 59 D4 -0.12550 0.06989 0.000001000.00000 60 D5 0.00343 -0.00192 0.000001000.00000 61 D6 -0.00984 0.00425 0.000001000.00000 62 D7 0.01925 -0.00667 0.000001000.00000 63 D8 0.00598 -0.00050 0.000001000.00000 64 D9 0.07695 -0.03301 0.000001000.00000 65 D10 0.17467 -0.21475 0.000001000.00000 66 D11 0.09192 -0.03835 0.000001000.00000 67 D12 0.18964 -0.22008 0.000001000.00000 68 D13 -0.11799 0.10503 0.000001000.00000 69 D14 -0.01142 -0.03002 0.000001000.00000 70 D15 -0.20910 0.22708 0.000001000.00000 71 D16 -0.10253 0.09204 0.000001000.00000 72 D17 -0.11875 0.11703 0.000001000.00000 73 D18 -0.13651 0.12104 0.000001000.00000 74 D19 0.15742 -0.13158 0.000001000.00000 75 D20 0.16277 -0.17356 0.000001000.00000 76 D21 0.17421 -0.15502 0.000001000.00000 77 D22 0.13660 -0.10750 0.000001000.00000 78 D23 0.14195 -0.14948 0.000001000.00000 79 D24 0.15339 -0.13094 0.000001000.00000 80 D25 0.16724 -0.12504 0.000001000.00000 81 D26 0.17258 -0.16702 0.000001000.00000 82 D27 0.18403 -0.14848 0.000001000.00000 83 D28 0.08130 -0.07680 0.000001000.00000 84 D29 0.09627 -0.08213 0.000001000.00000 85 D30 0.00619 -0.01495 0.000001000.00000 86 D31 0.01503 0.01637 0.000001000.00000 87 D32 0.00356 -0.00966 0.000001000.00000 88 D33 -0.01293 -0.02225 0.000001000.00000 89 D34 -0.00410 0.00907 0.000001000.00000 90 D35 -0.01557 -0.01696 0.000001000.00000 91 D36 0.01414 -0.02842 0.000001000.00000 92 D37 0.02298 0.00290 0.000001000.00000 93 D38 0.01151 -0.02314 0.000001000.00000 94 D39 -0.10226 0.09929 0.000001000.00000 95 D40 -0.15605 0.17763 0.000001000.00000 96 D41 -0.04948 0.04258 0.000001000.00000 97 D42 -0.06420 0.02669 0.000001000.00000 98 D43 -0.15531 0.14875 0.000001000.00000 RFO step: Lambda0=3.564123975D-03 Lambda=-6.11078126D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.02673940 RMS(Int)= 0.00055356 Iteration 2 RMS(Cart)= 0.00044881 RMS(Int)= 0.00025478 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00025478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57176 0.02889 0.00000 0.01263 0.01249 2.58425 R2 3.79662 0.02017 0.00000 0.06407 0.06417 3.86079 R3 2.07509 0.00331 0.00000 0.00029 0.00028 2.07538 R4 2.06942 0.00057 0.00000 0.00029 0.00027 2.06969 R5 4.40592 0.01753 0.00000 0.05260 0.05241 4.45834 R6 3.93148 0.02552 0.00000 0.09032 0.09030 4.02179 R7 2.72620 -0.03695 0.00000 -0.03029 -0.03062 2.69557 R8 2.07572 0.00029 0.00000 0.00235 0.00235 2.07808 R9 2.57909 0.03053 0.00000 0.01223 0.01203 2.59112 R10 2.07454 0.00025 0.00000 0.00188 0.00188 2.07642 R11 3.63790 0.02072 0.00000 0.06779 0.06804 3.70594 R12 2.07464 0.00049 0.00000 -0.00137 -0.00137 2.07327 R13 2.07303 0.00315 0.00000 0.00008 -0.00005 2.07298 R14 4.25093 0.02335 0.00000 0.06696 0.06635 4.31729 R15 3.85257 0.02812 0.00000 0.10346 0.10364 3.95622 R16 2.57881 0.02484 0.00000 0.00760 0.00794 2.58675 R17 4.73474 0.00967 0.00000 0.04735 0.04750 4.78224 R18 3.72310 0.01110 0.00000 0.07765 0.07808 3.80118 R19 2.05555 -0.00480 0.00000 0.00211 0.00242 2.05798 R20 2.08748 0.00121 0.00000 0.00044 0.00037 2.08785 R21 3.83540 0.00665 0.00000 0.06381 0.06386 3.89926 R22 4.99223 0.00188 0.00000 0.03586 0.03589 5.02812 R23 4.91623 0.00820 0.00000 0.06336 0.06321 4.97944 R24 2.06084 -0.00416 0.00000 0.00174 0.00184 2.06268 R25 2.08090 -0.00049 0.00000 -0.00043 -0.00043 2.08047 A1 2.14224 0.00640 0.00000 -0.00286 -0.00317 2.13907 A2 2.12905 -0.00891 0.00000 -0.00557 -0.00564 2.12341 A3 2.00959 0.00116 0.00000 0.00666 0.00670 2.01629 A4 2.10950 -0.00501 0.00000 0.00151 0.00123 2.11073 A5 2.14079 -0.00043 0.00000 -0.01778 -0.01776 2.12303 A6 2.03016 0.00483 0.00000 0.01452 0.01448 2.04465 A7 2.10205 -0.00579 0.00000 0.00154 0.00119 2.10324 A8 2.03418 0.00519 0.00000 0.01415 0.01417 2.04835 A9 2.14386 -0.00005 0.00000 -0.01750 -0.01744 2.12642 A10 2.12032 -0.00872 0.00000 -0.00711 -0.00710 2.11322 A11 2.13933 0.00522 0.00000 -0.00501 -0.00569 2.13364 A12 2.01720 0.00089 0.00000 0.00799 0.00800 2.02520 A13 2.28094 -0.00183 0.00000 -0.03154 -0.03207 2.24887 A14 1.94737 0.00829 0.00000 0.02851 0.02898 1.97635 A15 1.97213 -0.00379 0.00000 0.00626 0.00626 1.97840 A16 2.24463 -0.00250 0.00000 -0.02577 -0.02577 2.21886 A17 2.02916 0.00512 0.00000 0.01856 0.01850 2.04766 A18 1.98509 -0.00187 0.00000 0.00643 0.00645 1.99154 A19 1.49644 0.03479 0.00000 0.03154 0.03175 1.52820 A20 1.31347 -0.00578 0.00000 0.00460 0.00450 1.31796 A21 1.97816 -0.01188 0.00000 -0.01633 -0.01623 1.96193 A22 1.51911 0.03673 0.00000 0.04167 0.04193 1.56104 A23 1.98296 -0.01306 0.00000 -0.02364 -0.02350 1.95947 A24 1.32499 -0.00374 0.00000 0.01047 0.01049 1.33548 A25 2.01750 -0.01368 0.00000 -0.01807 -0.01839 1.99912 A26 1.61165 0.00438 0.00000 0.00370 0.00307 1.61472 A27 1.38876 0.00523 0.00000 0.02369 0.02361 1.41237 A28 1.88900 -0.00702 0.00000 -0.00275 -0.00284 1.88616 A29 1.61879 0.00102 0.00000 -0.00278 -0.00300 1.61579 A30 1.36118 0.00429 0.00000 0.01814 0.01801 1.37919 D1 -0.03659 -0.02551 0.00000 -0.04153 -0.04141 -0.07800 D2 -3.09582 -0.01655 0.00000 -0.01598 -0.01593 -3.11175 D3 -3.10163 -0.00315 0.00000 -0.01249 -0.01253 -3.11416 D4 0.12233 0.00581 0.00000 0.01306 0.01295 0.13528 D5 -0.00649 0.00014 0.00000 0.00162 0.00160 -0.00489 D6 -3.06607 0.00873 0.00000 0.02640 0.02677 -3.03930 D7 3.05775 -0.00848 0.00000 -0.02380 -0.02422 3.03353 D8 -0.00183 0.00011 0.00000 0.00098 0.00096 -0.00087 D9 3.11111 0.00177 0.00000 0.01311 0.01315 3.12427 D10 0.09561 0.02760 0.00000 0.05341 0.05318 0.14879 D11 -0.11781 -0.00715 0.00000 -0.01167 -0.01159 -0.12940 D12 -3.13331 0.01869 0.00000 0.02862 0.02844 -3.10487 D13 0.21827 -0.00349 0.00000 -0.00477 -0.00449 0.21378 D14 -2.67135 -0.00720 0.00000 -0.00251 -0.00202 -2.67338 D15 2.89525 0.00315 0.00000 0.00873 0.00860 2.90386 D16 0.00563 -0.00056 0.00000 0.01100 0.01107 0.01670 D17 1.17525 -0.00982 0.00000 -0.01241 -0.01270 1.16255 D18 -1.88398 -0.00086 0.00000 0.01314 0.01278 -1.87120 D19 -1.06258 0.00602 0.00000 -0.00046 -0.00076 -1.06333 D20 1.24721 0.00117 0.00000 -0.03154 -0.03178 1.21544 D21 -3.05169 -0.00114 0.00000 -0.02512 -0.02529 -3.07698 D22 1.12745 0.00139 0.00000 -0.01667 -0.01669 1.11076 D23 -2.84594 -0.00345 0.00000 -0.04776 -0.04771 -2.89365 D24 -0.86166 -0.00576 0.00000 -0.04134 -0.04123 -0.90288 D25 3.07178 0.00193 0.00000 -0.00587 -0.00597 3.06581 D26 -0.90161 -0.00292 0.00000 -0.03695 -0.03700 -0.93861 D27 1.08267 -0.00522 0.00000 -0.03053 -0.03051 1.05216 D28 -1.14712 0.00814 0.00000 0.01044 0.01083 -1.13629 D29 1.90714 -0.00078 0.00000 -0.01434 -0.01391 1.89323 D30 0.96840 -0.00955 0.00000 -0.03317 -0.03282 0.93558 D31 -1.44003 -0.00247 0.00000 0.01438 0.01485 -1.42517 D32 2.87171 0.00236 0.00000 0.00948 0.00965 2.88136 D33 3.11936 -0.00425 0.00000 -0.02603 -0.02600 3.09336 D34 0.71094 0.00283 0.00000 0.02152 0.02167 0.73261 D35 -1.26051 0.00766 0.00000 0.01662 0.01647 -1.24404 D36 -1.20745 -0.00344 0.00000 -0.01120 -0.01142 -1.21887 D37 2.66731 0.00364 0.00000 0.03635 0.03625 2.70356 D38 0.69586 0.00847 0.00000 0.03146 0.03105 0.72691 D39 0.06105 0.00109 0.00000 0.02024 0.01989 0.08095 D40 -1.84358 0.00793 0.00000 0.04297 0.04234 -1.80123 D41 1.54999 0.00422 0.00000 0.04524 0.04481 1.59480 D42 2.12290 -0.01034 0.00000 -0.02750 -0.02694 2.09596 D43 -1.48330 -0.00370 0.00000 -0.01399 -0.01385 -1.49715 Item Value Threshold Converged? Maximum Force 0.036947 0.000450 NO RMS Force 0.011989 0.000300 NO Maximum Displacement 0.088921 0.001800 NO RMS Displacement 0.026938 0.001200 NO Predicted change in Energy=-2.243844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865642 -1.081126 0.402814 2 6 0 -2.316049 -0.585988 -0.747366 3 6 0 -0.907577 -0.635502 -0.967540 4 6 0 -0.074117 -1.177726 -0.023391 5 6 0 -0.560802 0.268183 1.208838 6 6 0 -1.907176 0.420120 1.403625 7 1 0 -2.270287 -1.597342 1.167802 8 1 0 -3.947498 -1.072262 0.573228 9 1 0 -2.921491 -0.047194 -1.490613 10 1 0 -0.518683 -0.133784 -1.864414 11 1 0 1.008779 -1.235258 -0.189872 12 1 0 -0.454793 -1.709521 0.857311 13 1 0 0.145766 0.959857 0.752387 14 1 0 -0.091504 -0.424872 1.930022 15 1 0 -2.552972 1.186981 0.972013 16 1 0 -2.362254 -0.132328 2.240144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367526 0.000000 3 C 2.431145 1.426436 0.000000 4 C 2.825525 2.429105 1.371159 0.000000 5 C 2.789730 2.763554 2.381914 1.961097 0.000000 6 C 2.043042 2.409605 2.781359 2.819502 1.368850 7 H 1.098241 2.166287 2.709575 2.533412 2.530653 8 H 1.095231 2.154544 3.435964 3.920479 3.697364 9 H 2.158055 1.099671 2.162305 3.396819 3.599910 10 H 3.397940 2.163980 1.098792 2.162596 3.099714 11 H 3.922521 3.433195 2.153345 1.097128 2.584629 12 H 2.532517 2.702145 2.165320 1.096976 2.011497 13 H 3.654640 3.270998 2.571546 2.284610 1.089036 14 H 3.234018 3.484675 3.017648 2.093540 1.104840 15 H 2.359250 2.481092 3.128999 3.567547 2.206585 16 H 2.128238 3.022112 3.557879 3.384083 2.114055 6 7 8 9 10 6 C 0.000000 7 H 2.063399 0.000000 8 H 2.660766 1.855334 0.000000 9 H 3.102230 3.145504 2.522478 0.000000 10 H 3.593717 3.795320 4.310408 2.433251 0.000000 11 H 3.712452 3.567443 5.017327 4.307023 2.520015 12 H 2.635004 1.845266 3.561712 3.789549 3.145603 13 H 2.220360 3.542477 4.573447 3.931064 2.912936 14 H 2.070693 2.588968 4.138682 4.455582 3.829485 15 H 1.091521 2.805477 2.684756 2.779122 3.732033 16 H 1.100935 1.817867 2.484971 3.773399 4.499573 11 12 13 14 15 11 H 0.000000 12 H 1.861063 0.000000 13 H 2.539916 2.738112 0.000000 14 H 2.522161 1.712603 1.833193 0.000000 15 H 4.461310 3.578441 2.717169 3.094297 0.000000 16 H 4.299452 2.835167 3.113913 2.310424 1.839866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410911 -0.342401 0.602222 2 6 0 -0.728692 -1.105879 -0.304314 3 6 0 0.697519 -1.119794 -0.325490 4 6 0 1.414285 -0.360162 0.562926 5 6 0 0.696621 1.261569 -0.274240 6 6 0 -0.669169 1.302433 -0.356088 7 1 0 -0.905828 0.230749 1.391224 8 1 0 -2.505278 -0.342182 0.645721 9 1 0 -1.247790 -1.651805 -1.105424 10 1 0 1.185123 -1.674753 -1.138882 11 1 0 2.511294 -0.376096 0.565593 12 1 0 0.938406 0.169348 1.397500 13 1 0 1.428556 1.227394 -1.079908 14 1 0 1.090975 1.706115 0.657176 15 1 0 -1.281816 1.123770 -1.241616 16 1 0 -1.211564 1.772866 0.478514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5757087 4.2658218 2.7750309 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3999794881 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.163194318830 A.U. after 14 cycles Convg = 0.2316D-08 -V/T = 1.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005925367 0.000469823 -0.005440503 2 6 0.021442505 -0.012889795 -0.031084224 3 6 -0.031521805 -0.011291360 -0.023983360 4 6 0.001611574 0.001256520 -0.011343655 5 6 0.023505310 0.017374831 0.036249473 6 6 -0.013410089 0.020022183 0.020176154 7 1 -0.007604723 -0.029274582 -0.008325109 8 1 -0.001199623 0.002464202 0.000867866 9 1 -0.002105208 -0.002685696 -0.000244182 10 1 0.001840156 -0.002126545 -0.000560583 11 1 0.000834988 0.002106068 0.001394367 12 1 0.002368871 -0.034055036 -0.012293011 13 1 -0.004248879 0.012019885 -0.002420691 14 1 0.009589523 0.013808875 0.020372066 15 1 0.005097044 0.009810945 0.000220597 16 1 -0.000274276 0.012989685 0.016414796 ------------------------------------------------------------------- Cartesian Forces: Max 0.036249473 RMS 0.014723098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025920538 RMS 0.008520798 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 --- -0.06931 0.01491 0.01653 0.02120 0.02441 Eigenvalues --- 0.03463 0.03856 0.04070 0.04271 0.04487 Eigenvalues --- 0.04694 0.05347 0.05621 0.05959 0.06576 Eigenvalues --- 0.06698 0.07035 0.07541 0.07824 0.08164 Eigenvalues --- 0.08689 0.09369 0.10203 0.11931 0.15757 Eigenvalues --- 0.15870 0.17894 0.21273 0.26761 0.28917 Eigenvalues --- 0.31240 0.31959 0.32435 0.32570 0.33097 Eigenvalues --- 0.33323 0.33875 0.33877 0.33935 0.47242 Eigenvalues --- 0.53635 0.577101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 R11 R22 R2 1 0.27311 0.27216 0.25959 0.25558 0.23460 D15 D12 D10 D40 D20 1 0.23316 -0.22596 -0.22483 0.17132 -0.16866 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01833 -0.06708 -0.01327 -0.06931 2 R2 -0.23974 0.23460 -0.00145 0.01491 3 R3 0.00840 -0.01019 0.00039 0.01653 4 R4 0.01335 -0.00894 0.00712 0.02120 5 R5 -0.19173 0.14943 0.00143 0.02441 6 R6 -0.15468 0.09727 -0.00226 0.03463 7 R7 -0.03955 0.08907 0.03812 0.03856 8 R8 0.00015 -0.00095 0.01967 0.04070 9 R9 0.02021 -0.08136 0.01014 0.04271 10 R10 0.00026 -0.00234 0.00421 0.04487 11 R11 -0.25869 0.25959 0.01204 0.04694 12 R12 0.00295 -0.00793 -0.00129 0.05347 13 R13 0.00453 -0.01649 0.00315 0.05621 14 R14 -0.19797 0.14088 0.00466 0.05959 15 R15 -0.14972 0.10141 0.00277 0.06576 16 R16 0.01543 -0.09274 0.00320 0.06698 17 R17 0.10383 -0.09198 0.00415 0.07035 18 R18 -0.10938 0.09303 0.01403 0.07541 19 R19 0.01349 -0.00761 0.00255 0.07824 20 R20 0.00129 -0.00865 0.00414 0.08164 21 R21 -0.12163 0.10031 -0.00644 0.08689 22 R22 -0.25058 0.25558 -0.00490 0.09369 23 R23 -0.05375 0.06941 -0.00873 0.10203 24 R24 0.00611 0.00020 0.00652 0.11931 25 R25 0.00313 -0.00350 0.01425 0.15757 26 A1 0.01612 -0.03527 0.00071 0.15870 27 A2 -0.03614 0.05172 0.00014 0.17894 28 A3 0.01073 0.00073 0.04469 0.21273 29 A4 0.03637 0.00388 -0.02195 0.26761 30 A5 -0.02368 -0.00820 0.00919 0.28917 31 A6 -0.01098 0.00438 0.00201 0.31240 32 A7 0.03924 -0.00681 -0.01229 0.31959 33 A8 -0.01439 0.01166 0.00324 0.32435 34 A9 -0.02330 -0.00502 -0.00374 0.32570 35 A10 -0.03305 0.04291 -0.00697 0.33097 36 A11 0.01608 -0.03132 -0.00143 0.33323 37 A12 0.00426 0.01370 -0.00004 0.33875 38 A13 -0.02945 0.00961 0.00090 0.33877 39 A14 -0.01935 0.02108 -0.00319 0.33935 40 A15 0.01339 0.01506 0.02086 0.47242 41 A16 -0.01471 -0.00950 -0.00029 0.53635 42 A17 -0.01949 0.02885 0.02929 0.57710 43 A18 0.01287 0.00891 0.000001000.00000 44 A19 0.07733 -0.15036 0.000001000.00000 45 A20 0.04093 -0.04918 0.000001000.00000 46 A21 -0.02606 0.03058 0.000001000.00000 47 A22 0.04049 -0.11939 0.000001000.00000 48 A23 -0.01128 0.02138 0.000001000.00000 49 A24 0.05521 -0.06198 0.000001000.00000 50 A25 0.04107 -0.00010 0.000001000.00000 51 A26 0.01279 -0.04729 0.000001000.00000 52 A27 0.03654 -0.06051 0.000001000.00000 53 A28 0.05353 -0.02749 0.000001000.00000 54 A29 0.00997 -0.03290 0.000001000.00000 55 A30 0.02591 -0.05287 0.000001000.00000 56 D1 -0.21503 0.27311 0.000001000.00000 57 D2 -0.23360 0.27216 0.000001000.00000 58 D3 -0.10507 0.06874 0.000001000.00000 59 D4 -0.12363 0.06778 0.000001000.00000 60 D5 0.00349 -0.00289 0.000001000.00000 61 D6 -0.01101 -0.00083 0.000001000.00000 62 D7 0.02031 -0.00273 0.000001000.00000 63 D8 0.00581 -0.00067 0.000001000.00000 64 D9 0.07522 -0.03616 0.000001000.00000 65 D10 0.16905 -0.22483 0.000001000.00000 66 D11 0.09117 -0.03728 0.000001000.00000 67 D12 0.18500 -0.22596 0.000001000.00000 68 D13 -0.11434 0.10589 0.000001000.00000 69 D14 -0.00989 -0.03668 0.000001000.00000 70 D15 -0.20573 0.23316 0.000001000.00000 71 D16 -0.10128 0.09060 0.000001000.00000 72 D17 -0.11621 0.11896 0.000001000.00000 73 D18 -0.13477 0.11800 0.000001000.00000 74 D19 0.15663 -0.13345 0.000001000.00000 75 D20 0.16317 -0.16866 0.000001000.00000 76 D21 0.17340 -0.15127 0.000001000.00000 77 D22 0.13775 -0.10788 0.000001000.00000 78 D23 0.14429 -0.14308 0.000001000.00000 79 D24 0.15452 -0.12570 0.000001000.00000 80 D25 0.16627 -0.12725 0.000001000.00000 81 D26 0.17281 -0.16246 0.000001000.00000 82 D27 0.18304 -0.14507 0.000001000.00000 83 D28 0.07929 -0.07782 0.000001000.00000 84 D29 0.09524 -0.07895 0.000001000.00000 85 D30 0.00896 -0.01222 0.000001000.00000 86 D31 0.01447 0.00891 0.000001000.00000 87 D32 0.00365 -0.01493 0.000001000.00000 88 D33 -0.01107 -0.01690 0.000001000.00000 89 D34 -0.00556 0.00423 0.000001000.00000 90 D35 -0.01638 -0.01961 0.000001000.00000 91 D36 0.01348 -0.02519 0.000001000.00000 92 D37 0.01899 -0.00406 0.000001000.00000 93 D38 0.00817 -0.02790 0.000001000.00000 94 D39 -0.10031 0.09544 0.000001000.00000 95 D40 -0.15369 0.17132 0.000001000.00000 96 D41 -0.04924 0.02876 0.000001000.00000 97 D42 -0.06096 0.03001 0.000001000.00000 98 D43 -0.15235 0.15728 0.000001000.00000 RFO step: Lambda0=2.452749472D-03 Lambda=-4.34776773D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.02594561 RMS(Int)= 0.00049106 Iteration 2 RMS(Cart)= 0.00041390 RMS(Int)= 0.00022163 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58425 0.01687 0.00000 0.00482 0.00470 2.58895 R2 3.86079 0.01497 0.00000 0.06740 0.06750 3.92829 R3 2.07538 0.00220 0.00000 0.00028 0.00028 2.07566 R4 2.06969 0.00024 0.00000 -0.00012 -0.00011 2.06957 R5 4.45834 0.01269 0.00000 0.05303 0.05291 4.51124 R6 4.02179 0.01964 0.00000 0.09022 0.09019 4.11198 R7 2.69557 -0.02270 0.00000 -0.01326 -0.01352 2.68206 R8 2.07808 0.00001 0.00000 0.00126 0.00126 2.07933 R9 2.59112 0.01806 0.00000 0.00460 0.00446 2.59558 R10 2.07642 0.00014 0.00000 0.00144 0.00144 2.07786 R11 3.70594 0.01572 0.00000 0.07296 0.07323 3.77917 R12 2.07327 0.00050 0.00000 -0.00063 -0.00063 2.07264 R13 2.07298 0.00226 0.00000 0.00072 0.00060 2.07359 R14 4.31729 0.01693 0.00000 0.06408 0.06348 4.38077 R15 3.95622 0.02190 0.00000 0.10292 0.10308 4.05930 R16 2.58675 0.01552 0.00000 0.00246 0.00273 2.58948 R17 4.78224 0.00878 0.00000 0.05798 0.05815 4.84039 R18 3.80118 0.01039 0.00000 0.08353 0.08392 3.88509 R19 2.05798 -0.00282 0.00000 0.00323 0.00353 2.06151 R20 2.08785 0.00039 0.00000 -0.00126 -0.00132 2.08652 R21 3.89926 0.00672 0.00000 0.06933 0.06936 3.96862 R22 5.02812 0.00157 0.00000 0.03813 0.03812 5.06624 R23 4.97944 0.00759 0.00000 0.07365 0.07348 5.05292 R24 2.06268 -0.00258 0.00000 0.00214 0.00220 2.06488 R25 2.08047 -0.00050 0.00000 -0.00107 -0.00106 2.07940 A1 2.13907 0.00409 0.00000 -0.00225 -0.00255 2.13652 A2 2.12341 -0.00614 0.00000 -0.00385 -0.00386 2.11955 A3 2.01629 0.00067 0.00000 0.00393 0.00398 2.02027 A4 2.11073 -0.00342 0.00000 0.00195 0.00166 2.11239 A5 2.12303 -0.00021 0.00000 -0.01300 -0.01294 2.11009 A6 2.04465 0.00302 0.00000 0.00913 0.00916 2.05381 A7 2.10324 -0.00367 0.00000 0.00371 0.00339 2.10663 A8 2.04835 0.00312 0.00000 0.00805 0.00810 2.05645 A9 2.12642 -0.00009 0.00000 -0.01362 -0.01354 2.11288 A10 2.11322 -0.00589 0.00000 -0.00454 -0.00449 2.10873 A11 2.13364 0.00298 0.00000 -0.00392 -0.00446 2.12918 A12 2.02520 0.00038 0.00000 0.00387 0.00388 2.02908 A13 2.24887 -0.00269 0.00000 -0.03289 -0.03342 2.21545 A14 1.97635 0.00673 0.00000 0.02879 0.02917 2.00552 A15 1.97840 -0.00231 0.00000 0.00819 0.00826 1.98666 A16 2.21886 -0.00264 0.00000 -0.02616 -0.02616 2.19270 A17 2.04766 0.00401 0.00000 0.01835 0.01828 2.06594 A18 1.99154 -0.00102 0.00000 0.00688 0.00691 1.99845 A19 1.52820 0.02453 0.00000 0.02856 0.02875 1.55695 A20 1.31796 -0.00339 0.00000 0.00578 0.00566 1.32362 A21 1.96193 -0.00847 0.00000 -0.01641 -0.01635 1.94558 A22 1.56104 0.02592 0.00000 0.03679 0.03694 1.59798 A23 1.95947 -0.00930 0.00000 -0.02300 -0.02289 1.93658 A24 1.33548 -0.00186 0.00000 0.01091 0.01089 1.34637 A25 1.99912 -0.00929 0.00000 -0.01511 -0.01543 1.98369 A26 1.61472 0.00258 0.00000 -0.00099 -0.00160 1.61312 A27 1.41237 0.00432 0.00000 0.02130 0.02117 1.43354 A28 1.88616 -0.00430 0.00000 -0.00025 -0.00035 1.88581 A29 1.61579 0.00040 0.00000 -0.00437 -0.00454 1.61125 A30 1.37919 0.00352 0.00000 0.01659 0.01644 1.39563 D1 -0.07800 -0.01966 0.00000 -0.04203 -0.04194 -0.11994 D2 -3.11175 -0.01293 0.00000 -0.02096 -0.02089 -3.13264 D3 -3.11416 -0.00337 0.00000 -0.01646 -0.01648 -3.13064 D4 0.13528 0.00336 0.00000 0.00460 0.00456 0.13984 D5 -0.00489 0.00019 0.00000 0.00254 0.00253 -0.00236 D6 -3.03930 0.00671 0.00000 0.02263 0.02286 -3.01644 D7 3.03353 -0.00642 0.00000 -0.01892 -0.01916 3.01437 D8 -0.00087 0.00010 0.00000 0.00117 0.00116 0.00029 D9 3.12427 0.00222 0.00000 0.01650 0.01654 3.14081 D10 0.14879 0.02095 0.00000 0.05021 0.05006 0.19885 D11 -0.12940 -0.00441 0.00000 -0.00309 -0.00305 -0.13245 D12 -3.10487 0.01431 0.00000 0.03062 0.03047 -3.07441 D13 0.21378 -0.00313 0.00000 -0.00765 -0.00734 0.20644 D14 -2.67338 -0.00485 0.00000 -0.00463 -0.00415 -2.67753 D15 2.90386 0.00136 0.00000 0.00804 0.00792 2.91178 D16 0.01670 -0.00036 0.00000 0.01105 0.01111 0.02781 D17 1.16255 -0.00794 0.00000 -0.01472 -0.01495 1.14759 D18 -1.87120 -0.00121 0.00000 0.00635 0.00609 -1.86511 D19 -1.06333 0.00453 0.00000 0.00055 0.00034 -1.06299 D20 1.21544 0.00034 0.00000 -0.03049 -0.03066 1.18477 D21 -3.07698 -0.00091 0.00000 -0.02326 -0.02340 -3.10038 D22 1.11076 0.00122 0.00000 -0.01296 -0.01294 1.09782 D23 -2.89365 -0.00296 0.00000 -0.04400 -0.04395 -2.93760 D24 -0.90288 -0.00421 0.00000 -0.03677 -0.03668 -0.93957 D25 3.06581 0.00175 0.00000 -0.00488 -0.00494 3.06087 D26 -0.93861 -0.00244 0.00000 -0.03592 -0.03595 -0.97455 D27 1.05216 -0.00369 0.00000 -0.02869 -0.02868 1.02348 D28 -1.13629 0.00664 0.00000 0.01207 0.01239 -1.12390 D29 1.89323 0.00001 0.00000 -0.00752 -0.00720 1.88603 D30 0.93558 -0.00719 0.00000 -0.03246 -0.03218 0.90340 D31 -1.42517 -0.00084 0.00000 0.01618 0.01655 -1.40862 D32 2.88136 0.00198 0.00000 0.00818 0.00834 2.88971 D33 3.09336 -0.00359 0.00000 -0.02565 -0.02565 3.06771 D34 0.73261 0.00276 0.00000 0.02298 0.02308 0.75569 D35 -1.24404 0.00559 0.00000 0.01498 0.01487 -1.22917 D36 -1.21887 -0.00300 0.00000 -0.01571 -0.01592 -1.23479 D37 2.70356 0.00335 0.00000 0.03293 0.03281 2.73637 D38 0.72691 0.00618 0.00000 0.02493 0.02460 0.75152 D39 0.08095 0.00067 0.00000 0.01827 0.01794 0.09888 D40 -1.80123 0.00553 0.00000 0.03990 0.03936 -1.76188 D41 1.59480 0.00382 0.00000 0.04291 0.04255 1.63734 D42 2.09596 -0.00800 0.00000 -0.02928 -0.02876 2.06720 D43 -1.49715 -0.00351 0.00000 -0.01359 -0.01350 -1.51065 Item Value Threshold Converged? Maximum Force 0.025921 0.000450 NO RMS Force 0.008521 0.000300 NO Maximum Displacement 0.087374 0.001800 NO RMS Displacement 0.026119 0.001200 NO Predicted change in Energy=-1.627180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869156 -1.084229 0.391185 2 6 0 -2.319997 -0.608671 -0.770368 3 6 0 -0.918492 -0.654652 -0.989536 4 6 0 -0.076624 -1.176287 -0.037847 5 6 0 -0.551051 0.273770 1.255074 6 6 0 -1.900445 0.430014 1.435174 7 1 0 -2.276754 -1.616037 1.147956 8 1 0 -3.950508 -1.061353 0.563101 9 1 0 -2.935249 -0.071794 -1.507907 10 1 0 -0.522007 -0.151811 -1.883386 11 1 0 1.006651 -1.213463 -0.205450 12 1 0 -0.453314 -1.734954 0.828208 13 1 0 0.133748 0.980823 0.784759 14 1 0 -0.062858 -0.411963 1.969613 15 1 0 -2.518785 1.204058 0.974223 16 1 0 -2.381458 -0.101212 2.270187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370013 0.000000 3 C 2.428171 1.419283 0.000000 4 C 2.826796 2.427240 1.373519 0.000000 5 C 2.822069 2.830245 2.456675 1.999848 0.000000 6 C 2.078760 2.473722 2.831951 2.841886 1.370296 7 H 1.098390 2.167169 2.708875 2.537732 2.561425 8 H 1.095171 2.154443 3.430627 3.921903 3.717214 9 H 2.153124 1.100335 2.162347 3.398929 3.665771 10 H 3.398851 2.163400 1.099554 2.157298 3.167317 11 H 3.923589 3.428045 2.152495 1.096794 2.602196 12 H 2.539828 2.703417 2.165094 1.097294 2.055903 13 H 3.665620 3.311462 2.632510 2.318203 1.090904 14 H 3.289176 3.555399 3.089914 2.148087 1.104141 15 H 2.387247 2.523708 3.141988 3.557314 2.194605 16 H 2.175964 3.083223 3.615571 3.434395 2.126371 6 7 8 9 10 6 C 0.000000 7 H 2.100101 0.000000 8 H 2.680940 1.857735 0.000000 9 H 3.159803 3.141960 2.509791 0.000000 10 H 3.640254 3.796331 4.308965 2.443589 0.000000 11 H 3.720734 3.574146 5.018688 4.305622 2.505868 12 H 2.673889 1.855079 3.571329 3.792564 3.140670 13 H 2.205532 3.561758 4.571735 3.972791 2.971847 14 H 2.090759 2.650707 4.184949 4.523217 3.888972 15 H 1.092687 2.835789 2.711261 2.821739 3.740513 16 H 1.100373 1.888137 2.509568 3.818579 4.551076 11 12 13 14 15 11 H 0.000000 12 H 1.863303 0.000000 13 H 2.560735 2.778844 0.000000 14 H 2.552871 1.790409 1.839127 0.000000 15 H 4.434493 3.595175 2.668644 3.103852 0.000000 16 H 4.341101 2.909666 3.115054 2.358562 1.844481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424608 -0.306037 0.594293 2 6 0 -0.768437 -1.106779 -0.303028 3 6 0 0.649212 -1.170755 -0.326329 4 6 0 1.399284 -0.426734 0.551384 5 6 0 0.747233 1.282944 -0.255599 6 6 0 -0.617659 1.361934 -0.348017 7 1 0 -0.901318 0.229667 1.397817 8 1 0 -2.518350 -0.259238 0.624926 9 1 0 -1.316642 -1.625481 -1.103752 10 1 0 1.124220 -1.734254 -1.142330 11 1 0 2.494893 -0.475213 0.535599 12 1 0 0.948550 0.091055 1.407414 13 1 0 1.457522 1.218208 -1.081050 14 1 0 1.175958 1.706440 0.669590 15 1 0 -1.205429 1.190114 -1.252986 16 1 0 -1.169553 1.851266 0.468554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3995542 4.2799720 2.7030878 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6931343435 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.146614276531 A.U. after 14 cycles Convg = 0.2904D-08 -V/T = 1.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003652913 0.000071276 -0.009473511 2 6 0.011117926 -0.009697599 -0.017514478 3 6 -0.016818670 -0.008587248 -0.013562313 4 6 -0.001318779 -0.000026651 -0.014831524 5 6 0.013375164 0.016714220 0.030968532 6 6 -0.005437310 0.017188327 0.015625481 7 1 -0.007394112 -0.024111964 -0.006928837 8 1 -0.000903278 0.002441693 0.001172884 9 1 -0.001364288 -0.002873457 -0.000873321 10 1 0.000954072 -0.002199665 -0.000913698 11 1 0.000796417 0.002012970 0.001766331 12 1 0.003177172 -0.027397593 -0.010321751 13 1 -0.003592826 0.008336550 -0.002914321 14 1 0.007101979 0.010861739 0.015389417 15 1 0.004033443 0.007445674 0.000213068 16 1 -0.000073995 0.009821726 0.012198041 ------------------------------------------------------------------- Cartesian Forces: Max 0.030968532 RMS 0.010967900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017791729 RMS 0.006051628 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 --- -0.06881 0.01471 0.01646 0.02117 0.02439 Eigenvalues --- 0.03236 0.03780 0.04132 0.04242 0.04525 Eigenvalues --- 0.04811 0.05427 0.05622 0.06027 0.06645 Eigenvalues --- 0.06787 0.07068 0.07482 0.07862 0.08228 Eigenvalues --- 0.08775 0.09294 0.10021 0.11718 0.15729 Eigenvalues --- 0.15816 0.18034 0.20139 0.26973 0.29061 Eigenvalues --- 0.31281 0.31958 0.32423 0.32562 0.33079 Eigenvalues --- 0.33331 0.33875 0.33876 0.33931 0.47519 Eigenvalues --- 0.53786 0.578411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D2 R11 R22 R2 1 0.27193 0.26934 0.26906 0.25644 0.24120 D15 D12 D10 D40 D20 1 0.23582 -0.22499 -0.22476 0.16829 -0.16493 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01727 -0.06915 -0.00685 -0.06881 2 R2 -0.24600 0.24120 -0.00144 0.01471 3 R3 0.00818 -0.01007 0.00023 0.01646 4 R4 0.01310 -0.00944 0.00749 0.02117 5 R5 -0.19502 0.14928 0.00072 0.02439 6 R6 -0.16507 0.09909 0.02602 0.03236 7 R7 -0.03761 0.08882 -0.02342 0.03780 8 R8 0.00006 -0.00113 -0.01198 0.04132 9 R9 0.02072 -0.08414 0.00598 0.04242 10 R10 0.00016 -0.00243 -0.00470 0.04525 11 R11 -0.26520 0.26906 0.01078 0.04811 12 R12 0.00294 -0.00760 0.00449 0.05427 13 R13 0.00427 -0.01671 0.00301 0.05622 14 R14 -0.20402 0.14328 0.00735 0.06027 15 R15 -0.16005 0.10371 0.00374 0.06645 16 R16 0.01477 -0.09470 0.00075 0.06787 17 R17 0.09376 -0.09258 0.00367 0.07068 18 R18 -0.11778 0.09445 0.01020 0.07482 19 R19 0.01281 -0.00799 0.00053 0.07862 20 R20 0.00152 -0.00959 0.00330 0.08228 21 R21 -0.12790 0.09984 0.00560 0.08775 22 R22 -0.25379 0.25644 -0.00315 0.09294 23 R23 -0.06127 0.06506 -0.00568 0.10021 24 R24 0.00479 0.00009 0.00382 0.11718 25 R25 0.00371 -0.00408 0.01027 0.15729 26 A1 0.01283 -0.03072 0.00052 0.15816 27 A2 -0.03422 0.05056 0.00048 0.18034 28 A3 0.01004 0.00170 0.02942 0.20139 29 A4 0.03315 0.00584 -0.01274 0.26973 30 A5 -0.02132 -0.00638 0.00494 0.29061 31 A6 -0.00971 0.00081 -0.00155 0.31281 32 A7 0.03742 -0.00613 -0.00737 0.31958 33 A8 -0.01419 0.00898 0.00090 0.32423 34 A9 -0.02130 -0.00295 -0.00197 0.32562 35 A10 -0.03233 0.04370 -0.00410 0.33079 36 A11 0.01330 -0.02740 -0.00085 0.33331 37 A12 0.00412 0.01445 -0.00001 0.33875 38 A13 -0.02451 0.01176 0.00059 0.33876 39 A14 -0.02200 0.02120 -0.00181 0.33931 40 A15 0.01204 0.01442 0.01191 0.47519 41 A16 -0.01282 -0.00680 -0.00020 0.53786 42 A17 -0.02044 0.02839 0.01558 0.57841 43 A18 0.01186 0.00835 0.000001000.00000 44 A19 0.07335 -0.14482 0.000001000.00000 45 A20 0.04107 -0.05282 0.000001000.00000 46 A21 -0.02365 0.02671 0.000001000.00000 47 A22 0.03690 -0.11546 0.000001000.00000 48 A23 -0.00884 0.01933 0.000001000.00000 49 A24 0.05458 -0.06612 0.000001000.00000 50 A25 0.04014 -0.00045 0.000001000.00000 51 A26 0.01325 -0.05073 0.000001000.00000 52 A27 0.03514 -0.06452 0.000001000.00000 53 A28 0.05181 -0.02719 0.000001000.00000 54 A29 0.01191 -0.03633 0.000001000.00000 55 A30 0.02403 -0.05557 0.000001000.00000 56 D1 -0.20928 0.27193 0.000001000.00000 57 D2 -0.22831 0.26934 0.000001000.00000 58 D3 -0.10212 0.06694 0.000001000.00000 59 D4 -0.12115 0.06435 0.000001000.00000 60 D5 0.00351 -0.00375 0.000001000.00000 61 D6 -0.01175 -0.00269 0.000001000.00000 62 D7 0.02098 -0.00177 0.000001000.00000 63 D8 0.00572 -0.00071 0.000001000.00000 64 D9 0.07329 -0.03553 0.000001000.00000 65 D10 0.16383 -0.22476 0.000001000.00000 66 D11 0.08976 -0.03576 0.000001000.00000 67 D12 0.18030 -0.22499 0.000001000.00000 68 D13 -0.11065 0.10205 0.000001000.00000 69 D14 -0.00845 -0.04479 0.000001000.00000 70 D15 -0.20221 0.23582 0.000001000.00000 71 D16 -0.10002 0.08897 0.000001000.00000 72 D17 -0.11346 0.11794 0.000001000.00000 73 D18 -0.13249 0.11534 0.000001000.00000 74 D19 0.15563 -0.13257 0.000001000.00000 75 D20 0.16319 -0.16493 0.000001000.00000 76 D21 0.17228 -0.14804 0.000001000.00000 77 D22 0.13850 -0.10963 0.000001000.00000 78 D23 0.14606 -0.14200 0.000001000.00000 79 D24 0.15515 -0.12511 0.000001000.00000 80 D25 0.16516 -0.12771 0.000001000.00000 81 D26 0.17271 -0.16007 0.000001000.00000 82 D27 0.18180 -0.14319 0.000001000.00000 83 D28 0.07729 -0.07628 0.000001000.00000 84 D29 0.09376 -0.07651 0.000001000.00000 85 D30 0.01140 -0.01318 0.000001000.00000 86 D31 0.01363 0.00520 0.000001000.00000 87 D32 0.00374 -0.01700 0.000001000.00000 88 D33 -0.00933 -0.01451 0.000001000.00000 89 D34 -0.00709 0.00387 0.000001000.00000 90 D35 -0.01699 -0.01833 0.000001000.00000 91 D36 0.01320 -0.02164 0.000001000.00000 92 D37 0.01544 -0.00326 0.000001000.00000 93 D38 0.00554 -0.02546 0.000001000.00000 94 D39 -0.09823 0.09252 0.000001000.00000 95 D40 -0.15099 0.16829 0.000001000.00000 96 D41 -0.04880 0.02144 0.000001000.00000 97 D42 -0.05789 0.02629 0.000001000.00000 98 D43 -0.14945 0.16005 0.000001000.00000 RFO step: Lambda0=6.760248697D-04 Lambda=-3.22939745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.02749336 RMS(Int)= 0.00048036 Iteration 2 RMS(Cart)= 0.00041110 RMS(Int)= 0.00020673 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00020673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.00830 0.00000 -0.00020 -0.00034 2.58861 R2 3.92829 0.01189 0.00000 0.06690 0.06698 3.99527 R3 2.07566 0.00129 0.00000 0.00041 0.00040 2.07606 R4 2.06957 0.00001 0.00000 -0.00009 -0.00004 2.06953 R5 4.51124 0.00938 0.00000 0.04873 0.04870 4.55994 R6 4.11198 0.01500 0.00000 0.08710 0.08704 4.19901 R7 2.68206 -0.01328 0.00000 -0.00560 -0.00579 2.67627 R8 2.07933 -0.00005 0.00000 0.00095 0.00095 2.08028 R9 2.59558 0.00887 0.00000 -0.00053 -0.00059 2.59499 R10 2.07786 0.00008 0.00000 0.00136 0.00136 2.07922 R11 3.77917 0.01335 0.00000 0.07778 0.07803 3.85719 R12 2.07264 0.00045 0.00000 0.00017 0.00017 2.07281 R13 2.07359 0.00133 0.00000 0.00109 0.00099 2.07458 R14 4.38077 0.01238 0.00000 0.05779 0.05723 4.43800 R15 4.05930 0.01712 0.00000 0.10145 0.10163 4.16092 R16 2.58948 0.00767 0.00000 -0.00176 -0.00153 2.58796 R17 4.84039 0.00741 0.00000 0.07393 0.07407 4.91446 R18 3.88509 0.00969 0.00000 0.08819 0.08852 3.97362 R19 2.06151 -0.00187 0.00000 0.00341 0.00369 2.06520 R20 2.08652 -0.00027 0.00000 -0.00261 -0.00268 2.08384 R21 3.96862 0.00671 0.00000 0.07351 0.07357 4.04218 R22 5.06624 0.00162 0.00000 0.03008 0.03000 5.09625 R23 5.05292 0.00652 0.00000 0.07899 0.07878 5.13170 R24 2.06488 -0.00172 0.00000 0.00189 0.00191 2.06679 R25 2.07940 -0.00054 0.00000 -0.00162 -0.00159 2.07781 A1 2.13652 0.00250 0.00000 -0.00071 -0.00120 2.13532 A2 2.11955 -0.00391 0.00000 -0.00371 -0.00358 2.11597 A3 2.02027 0.00024 0.00000 0.00152 0.00157 2.02184 A4 2.11239 -0.00218 0.00000 0.00318 0.00276 2.11515 A5 2.11009 0.00019 0.00000 -0.00772 -0.00754 2.10255 A6 2.05381 0.00146 0.00000 0.00303 0.00319 2.05700 A7 2.10663 -0.00221 0.00000 0.00554 0.00521 2.11184 A8 2.05645 0.00149 0.00000 0.00180 0.00192 2.05837 A9 2.11288 0.00018 0.00000 -0.00871 -0.00857 2.10431 A10 2.10873 -0.00374 0.00000 -0.00347 -0.00335 2.10538 A11 2.12918 0.00165 0.00000 -0.00126 -0.00177 2.12740 A12 2.02908 0.00000 0.00000 -0.00035 -0.00035 2.02873 A13 2.21545 -0.00249 0.00000 -0.03004 -0.03059 2.18486 A14 2.00552 0.00545 0.00000 0.02840 0.02872 2.03424 A15 1.98666 -0.00154 0.00000 0.00730 0.00740 1.99406 A16 2.19270 -0.00232 0.00000 -0.02317 -0.02319 2.16951 A17 2.06594 0.00320 0.00000 0.01658 0.01653 2.08247 A18 1.99845 -0.00065 0.00000 0.00541 0.00545 2.00390 A19 1.55695 0.01698 0.00000 0.03317 0.03329 1.59024 A20 1.32362 -0.00196 0.00000 0.00790 0.00781 1.33143 A21 1.94558 -0.00628 0.00000 -0.02125 -0.02117 1.92441 A22 1.59798 0.01779 0.00000 0.03697 0.03699 1.63497 A23 1.93658 -0.00655 0.00000 -0.02442 -0.02431 1.91227 A24 1.34637 -0.00109 0.00000 0.01089 0.01085 1.35722 A25 1.98369 -0.00616 0.00000 -0.01345 -0.01377 1.96992 A26 1.61312 0.00087 0.00000 -0.00708 -0.00761 1.60551 A27 1.43354 0.00298 0.00000 0.01846 0.01834 1.45189 A28 1.88581 -0.00254 0.00000 0.00229 0.00216 1.88797 A29 1.61125 -0.00020 0.00000 -0.00651 -0.00658 1.60467 A30 1.39563 0.00249 0.00000 0.01515 0.01500 1.41063 D1 -0.11994 -0.01460 0.00000 -0.05229 -0.05222 -0.17215 D2 -3.13264 -0.00981 0.00000 -0.03853 -0.03843 3.11212 D3 -3.13064 -0.00339 0.00000 -0.02481 -0.02480 3.12775 D4 0.13984 0.00140 0.00000 -0.01105 -0.01101 0.12883 D5 -0.00236 0.00020 0.00000 0.00315 0.00316 0.00080 D6 -3.01644 0.00483 0.00000 0.01581 0.01593 -3.00050 D7 3.01437 -0.00452 0.00000 -0.01095 -0.01106 3.00332 D8 0.00029 0.00011 0.00000 0.00170 0.00172 0.00201 D9 3.14081 0.00241 0.00000 0.02213 0.02219 -3.12019 D10 0.19885 0.01516 0.00000 0.05317 0.05311 0.25196 D11 -0.13245 -0.00229 0.00000 0.00987 0.00988 -0.12257 D12 -3.07441 0.01047 0.00000 0.04092 0.04080 -3.03360 D13 0.20644 -0.00282 0.00000 -0.01806 -0.01774 0.18870 D14 -2.67753 -0.00394 0.00000 -0.01358 -0.01315 -2.69068 D15 2.91178 0.00095 0.00000 0.00109 0.00106 2.91284 D16 0.02781 -0.00017 0.00000 0.00558 0.00565 0.03346 D17 1.14759 -0.00612 0.00000 -0.02041 -0.02065 1.12695 D18 -1.86511 -0.00133 0.00000 -0.00665 -0.00686 -1.87197 D19 -1.06299 0.00355 0.00000 0.01002 0.00990 -1.05309 D20 1.18477 0.00012 0.00000 -0.01763 -0.01776 1.16702 D21 -3.10038 -0.00059 0.00000 -0.01153 -0.01166 -3.11204 D22 1.09782 0.00122 0.00000 -0.00258 -0.00244 1.09538 D23 -2.93760 -0.00221 0.00000 -0.03022 -0.03010 -2.96771 D24 -0.93957 -0.00293 0.00000 -0.02412 -0.02401 -0.96357 D25 3.06087 0.00154 0.00000 0.00395 0.00399 3.06486 D26 -0.97455 -0.00189 0.00000 -0.02370 -0.02367 -0.99823 D27 1.02348 -0.00261 0.00000 -0.01760 -0.01758 1.00591 D28 -1.12390 0.00532 0.00000 0.01651 0.01681 -1.10709 D29 1.88603 0.00063 0.00000 0.00426 0.00450 1.89053 D30 0.90340 -0.00534 0.00000 -0.02930 -0.02903 0.87437 D31 -1.40862 -0.00011 0.00000 0.01691 0.01721 -1.39141 D32 2.88971 0.00160 0.00000 0.00887 0.00908 2.89879 D33 3.06771 -0.00285 0.00000 -0.02251 -0.02253 3.04518 D34 0.75569 0.00238 0.00000 0.02370 0.02372 0.77940 D35 -1.22917 0.00409 0.00000 0.01567 0.01559 -1.21358 D36 -1.23479 -0.00265 0.00000 -0.01740 -0.01761 -1.25240 D37 2.73637 0.00257 0.00000 0.02881 0.02863 2.76501 D38 0.75152 0.00428 0.00000 0.02078 0.02050 0.77202 D39 0.09888 0.00033 0.00000 0.00992 0.00964 0.10853 D40 -1.76188 0.00402 0.00000 0.02961 0.02922 -1.73266 D41 1.63734 0.00290 0.00000 0.03409 0.03381 1.67115 D42 2.06720 -0.00652 0.00000 -0.03774 -0.03732 2.02988 D43 -1.51065 -0.00275 0.00000 -0.01859 -0.01852 -1.52916 Item Value Threshold Converged? Maximum Force 0.017792 0.000450 NO RMS Force 0.006052 0.000300 NO Maximum Displacement 0.089238 0.001800 NO RMS Displacement 0.027663 0.001200 NO Predicted change in Energy=-1.276624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875528 -1.081644 0.377633 2 6 0 -2.325049 -0.631728 -0.793260 3 6 0 -0.926301 -0.675803 -1.010608 4 6 0 -0.077045 -1.172777 -0.052756 5 6 0 -0.543108 0.280792 1.302296 6 6 0 -1.893033 0.437638 1.471411 7 1 0 -2.292751 -1.635219 1.126534 8 1 0 -3.955802 -1.036085 0.551659 9 1 0 -2.944449 -0.104072 -1.534720 10 1 0 -0.528209 -0.179168 -1.908094 11 1 0 1.007027 -1.185624 -0.219408 12 1 0 -0.443962 -1.758688 0.800057 13 1 0 0.118265 1.001044 0.814284 14 1 0 -0.033404 -0.396758 2.007366 15 1 0 -2.487689 1.219703 0.990856 16 1 0 -2.395260 -0.079370 2.301734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369832 0.000000 3 C 2.427222 1.416220 0.000000 4 C 2.832851 2.427880 1.373207 0.000000 5 C 2.855068 2.898165 2.532082 2.041138 0.000000 6 C 2.114206 2.541440 2.886996 2.866066 1.369488 7 H 1.098602 2.166482 2.712018 2.552240 2.600623 8 H 1.095150 2.152131 3.427588 3.927946 3.734180 9 H 2.148835 1.100836 2.162057 3.400052 3.736739 10 H 3.398369 2.162475 1.100274 2.152460 3.243207 11 H 3.929568 3.426199 2.150273 1.096883 2.620854 12 H 2.559168 2.710569 2.164208 1.097820 2.102749 13 H 3.673017 3.349616 2.689455 2.348490 1.092856 14 H 3.347054 3.626342 3.159636 2.201866 1.102722 15 H 2.413019 2.576299 3.168081 3.553067 2.181729 16 H 2.222021 3.144681 3.672218 3.480414 2.135195 6 7 8 9 10 6 C 0.000000 7 H 2.139031 0.000000 8 H 2.696817 1.858812 0.000000 9 H 3.230441 3.138693 2.498892 0.000000 10 H 3.696519 3.800350 4.305007 2.446071 0.000000 11 H 3.728834 3.591968 5.024598 4.302786 2.494306 12 H 2.715580 1.881449 3.594006 3.800180 3.136249 13 H 2.189649 3.586137 4.562554 4.014887 3.036803 14 H 2.107531 2.722921 4.232379 4.594151 3.952595 15 H 1.093697 2.864784 2.727055 2.887827 3.768330 16 H 1.099530 1.952503 2.532461 3.875642 4.606353 11 12 13 14 15 11 H 0.000000 12 H 1.863621 0.000000 13 H 2.576807 2.816456 0.000000 14 H 2.581343 1.865746 1.843990 0.000000 15 H 4.411731 3.617186 2.621066 3.109623 0.000000 16 H 4.376701 2.980387 3.114099 2.401197 1.847846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452162 -0.190441 0.582002 2 6 0 -0.868828 -1.062485 -0.298738 3 6 0 0.534550 -1.251206 -0.323071 4 6 0 1.355448 -0.565160 0.537840 5 6 0 0.867034 1.257583 -0.240172 6 6 0 -0.485427 1.449569 -0.337594 7 1 0 -0.892843 0.276631 1.404153 8 1 0 -2.536077 -0.034342 0.592819 9 1 0 -1.465152 -1.534130 -1.094847 10 1 0 0.959043 -1.857809 -1.136976 11 1 0 2.443235 -0.701037 0.500284 12 1 0 0.962532 -0.035309 1.415384 13 1 0 1.546195 1.121246 -1.085445 14 1 0 1.353420 1.632381 0.675770 15 1 0 -1.061552 1.320681 -1.258268 16 1 0 -1.012490 1.984529 0.465517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3047965 4.2196379 2.6267885 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9816153133 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.133538490918 A.U. after 14 cycles Convg = 0.5786D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002692894 -0.001965675 -0.012650596 2 6 0.003995110 -0.006759938 -0.007551859 3 6 -0.006295617 -0.006133289 -0.006013129 4 6 -0.002700558 -0.003243432 -0.018025400 5 6 0.005040163 0.017709268 0.027208929 6 6 0.001551034 0.015634628 0.012870517 7 1 -0.006713034 -0.018950477 -0.005631515 8 1 -0.000791279 0.002269276 0.001403771 9 1 -0.000879135 -0.002698285 -0.001128431 10 1 0.000431433 -0.002013571 -0.000986974 11 1 0.000648555 0.001934725 0.001992874 12 1 0.003358902 -0.020899607 -0.008268336 13 1 -0.002774059 0.005105310 -0.003242414 14 1 0.005116604 0.007908199 0.011226195 15 1 0.002798112 0.005303824 -0.000018626 16 1 -0.000093337 0.006799043 0.008814993 ------------------------------------------------------------------- Cartesian Forces: Max 0.027208929 RMS 0.008707644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013400799 RMS 0.004284376 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 --- -0.07306 0.01454 0.01642 0.02125 0.02432 Eigenvalues --- 0.02735 0.03823 0.04135 0.04236 0.04538 Eigenvalues --- 0.04861 0.05505 0.05636 0.06125 0.06678 Eigenvalues --- 0.06935 0.07109 0.07426 0.07900 0.08273 Eigenvalues --- 0.08919 0.09246 0.09866 0.11565 0.15692 Eigenvalues --- 0.15776 0.18186 0.19579 0.27209 0.29254 Eigenvalues --- 0.31349 0.32023 0.32419 0.32564 0.33086 Eigenvalues --- 0.33339 0.33875 0.33876 0.33930 0.47718 Eigenvalues --- 0.53972 0.578991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 D1 D2 1 0.29390 0.25886 0.25824 0.25430 0.25269 D15 D12 D10 D40 D20 1 0.23332 -0.21216 -0.21071 0.16854 -0.16170 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01687 -0.07291 0.00196 -0.07306 2 R2 -0.25183 0.25886 0.00050 0.01454 3 R3 0.00775 -0.01042 0.00115 0.01642 4 R4 0.01273 -0.00981 0.00822 0.02125 5 R5 -0.19764 0.15613 0.00037 0.02432 6 R6 -0.17389 0.12015 0.02658 0.02735 7 R7 -0.03623 0.09198 -0.01295 0.03823 8 R8 0.00001 -0.00092 0.00681 0.04135 9 R9 0.02147 -0.08893 0.00430 0.04236 10 R10 0.00007 -0.00210 -0.00310 0.04538 11 R11 -0.27115 0.29390 0.00591 0.04861 12 R12 0.00289 -0.00732 0.00518 0.05505 13 R13 0.00403 -0.01721 0.00066 0.05636 14 R14 -0.20856 0.15426 0.00787 0.06125 15 R15 -0.16913 0.12985 0.00297 0.06678 16 R16 0.01468 -0.09908 0.00066 0.06935 17 R17 0.08403 -0.07037 0.00308 0.07109 18 R18 -0.12557 0.11910 0.00615 0.07426 19 R19 0.01192 -0.00711 0.00038 0.07900 20 R20 0.00185 -0.01091 0.00302 0.08273 21 R21 -0.13365 0.11929 -0.00469 0.08919 22 R22 -0.25604 0.25824 -0.00210 0.09246 23 R23 -0.06846 0.08109 -0.00273 0.09866 24 R24 0.00368 0.00086 0.00189 0.11565 25 R25 0.00423 -0.00457 0.00691 0.15692 26 A1 0.00922 -0.02772 0.00021 0.15776 27 A2 -0.03234 0.04955 0.00041 0.18186 28 A3 0.00962 0.00341 0.01860 0.19579 29 A4 0.03011 0.00971 -0.00698 0.27209 30 A5 -0.01945 -0.00743 0.00248 0.29254 31 A6 -0.00831 -0.00207 -0.00099 0.31349 32 A7 0.03533 -0.00289 -0.00458 0.32023 33 A8 -0.01353 0.00662 -0.00010 0.32419 34 A9 -0.01968 -0.00397 -0.00080 0.32564 35 A10 -0.03161 0.04421 -0.00257 0.33086 36 A11 0.01044 -0.02488 -0.00046 0.33339 37 A12 0.00429 0.01520 -0.00001 0.33875 38 A13 -0.02003 0.00654 0.00039 0.33876 39 A14 -0.02421 0.02732 -0.00109 0.33930 40 A15 0.01105 0.01497 0.00552 0.47718 41 A16 -0.01151 -0.00898 -0.00001 0.53972 42 A17 -0.02114 0.03091 0.00633 0.57899 43 A18 0.01111 0.00866 0.000001000.00000 44 A19 0.06907 -0.13241 0.000001000.00000 45 A20 0.04135 -0.05123 0.000001000.00000 46 A21 -0.02091 0.01678 0.000001000.00000 47 A22 0.03352 -0.10511 0.000001000.00000 48 A23 -0.00637 0.01150 0.000001000.00000 49 A24 0.05404 -0.06515 0.000001000.00000 50 A25 0.03889 -0.00219 0.000001000.00000 51 A26 0.01426 -0.05708 0.000001000.00000 52 A27 0.03410 -0.06302 0.000001000.00000 53 A28 0.04976 -0.02408 0.000001000.00000 54 A29 0.01386 -0.04147 0.000001000.00000 55 A30 0.02274 -0.05337 0.000001000.00000 56 D1 -0.20417 0.25430 0.000001000.00000 57 D2 -0.22311 0.25269 0.000001000.00000 58 D3 -0.09944 0.05671 0.000001000.00000 59 D4 -0.11838 0.05511 0.000001000.00000 60 D5 0.00349 -0.00373 0.000001000.00000 61 D6 -0.01184 -0.00149 0.000001000.00000 62 D7 0.02096 -0.00262 0.000001000.00000 63 D8 0.00562 -0.00039 0.000001000.00000 64 D9 0.07153 -0.02754 0.000001000.00000 65 D10 0.15958 -0.21071 0.000001000.00000 66 D11 0.08792 -0.02899 0.000001000.00000 67 D12 0.17597 -0.21216 0.000001000.00000 68 D13 -0.10712 0.09052 0.000001000.00000 69 D14 -0.00707 -0.05532 0.000001000.00000 70 D15 -0.19902 0.23332 0.000001000.00000 71 D16 -0.09896 0.08748 0.000001000.00000 72 D17 -0.11121 0.11114 0.000001000.00000 73 D18 -0.13015 0.10953 0.000001000.00000 74 D19 0.15480 -0.12671 0.000001000.00000 75 D20 0.16282 -0.16170 0.000001000.00000 76 D21 0.17097 -0.14420 0.000001000.00000 77 D22 0.13951 -0.11164 0.000001000.00000 78 D23 0.14753 -0.14663 0.000001000.00000 79 D24 0.15569 -0.12913 0.000001000.00000 80 D25 0.16442 -0.12508 0.000001000.00000 81 D26 0.17243 -0.16007 0.000001000.00000 82 D27 0.18059 -0.14257 0.000001000.00000 83 D28 0.07567 -0.07010 0.000001000.00000 84 D29 0.09205 -0.07155 0.000001000.00000 85 D30 0.01313 -0.01901 0.000001000.00000 86 D31 0.01259 0.00730 0.000001000.00000 87 D32 0.00364 -0.01535 0.000001000.00000 88 D33 -0.00806 -0.01619 0.000001000.00000 89 D34 -0.00860 0.01012 0.000001000.00000 90 D35 -0.01755 -0.01252 0.000001000.00000 91 D36 0.01284 -0.02001 0.000001000.00000 92 D37 0.01230 0.00630 0.000001000.00000 93 D38 0.00335 -0.01635 0.000001000.00000 94 D39 -0.09633 0.08974 0.000001000.00000 95 D40 -0.14831 0.16854 0.000001000.00000 96 D41 -0.04826 0.02270 0.000001000.00000 97 D42 -0.05514 0.01173 0.000001000.00000 98 D43 -0.14704 0.15453 0.000001000.00000 RFO step: Lambda0=5.273845411D-05 Lambda=-2.39252681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.03085345 RMS(Int)= 0.00055389 Iteration 2 RMS(Cart)= 0.00046257 RMS(Int)= 0.00021849 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00021849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58861 0.00234 0.00000 -0.00138 -0.00154 2.58706 R2 3.99527 0.00987 0.00000 0.05336 0.05340 4.04867 R3 2.07606 0.00051 0.00000 0.00054 0.00052 2.07657 R4 2.06953 -0.00012 0.00000 0.00046 0.00057 2.07010 R5 4.55994 0.00695 0.00000 0.03441 0.03452 4.59447 R6 4.19901 0.01133 0.00000 0.07620 0.07612 4.27513 R7 2.67627 -0.00629 0.00000 -0.00183 -0.00191 2.67436 R8 2.08028 -0.00004 0.00000 0.00093 0.00093 2.08121 R9 2.59499 0.00229 0.00000 -0.00163 -0.00155 2.59344 R10 2.07922 0.00005 0.00000 0.00144 0.00144 2.08065 R11 3.85719 0.01214 0.00000 0.07025 0.07043 3.92762 R12 2.07281 0.00032 0.00000 0.00093 0.00093 2.07374 R13 2.07458 0.00048 0.00000 0.00152 0.00146 2.07604 R14 4.43800 0.00905 0.00000 0.04339 0.04297 4.48097 R15 4.16092 0.01340 0.00000 0.09196 0.09216 4.25309 R16 2.58796 0.00171 0.00000 -0.00198 -0.00179 2.58617 R17 4.91446 0.00596 0.00000 0.09038 0.09043 5.00490 R18 3.97362 0.00887 0.00000 0.08451 0.08478 4.05840 R19 2.06520 -0.00135 0.00000 0.00337 0.00357 2.06877 R20 2.08384 -0.00055 0.00000 -0.00248 -0.00256 2.08128 R21 4.04218 0.00655 0.00000 0.07063 0.07073 4.11291 R22 5.09625 0.00180 0.00000 0.00714 0.00698 5.10323 R23 5.13170 0.00532 0.00000 0.07383 0.07359 5.20529 R24 2.06679 -0.00108 0.00000 0.00177 0.00172 2.06851 R25 2.07781 -0.00039 0.00000 -0.00111 -0.00108 2.07673 A1 2.13532 0.00125 0.00000 0.00073 -0.00015 2.13517 A2 2.11597 -0.00208 0.00000 -0.00485 -0.00451 2.11146 A3 2.02184 -0.00004 0.00000 -0.00027 -0.00022 2.02162 A4 2.11515 -0.00125 0.00000 0.00370 0.00305 2.11819 A5 2.10255 0.00034 0.00000 -0.00359 -0.00327 2.09928 A6 2.05700 0.00052 0.00000 -0.00084 -0.00053 2.05647 A7 2.11184 -0.00124 0.00000 0.00607 0.00567 2.11751 A8 2.05837 0.00057 0.00000 -0.00205 -0.00187 2.05650 A9 2.10431 0.00028 0.00000 -0.00466 -0.00447 2.09984 A10 2.10538 -0.00205 0.00000 -0.00372 -0.00351 2.10187 A11 2.12740 0.00079 0.00000 0.00158 0.00098 2.12839 A12 2.02873 -0.00018 0.00000 -0.00386 -0.00388 2.02485 A13 2.18486 -0.00178 0.00000 -0.02336 -0.02384 2.16103 A14 2.03424 0.00423 0.00000 0.02478 0.02505 2.05929 A15 1.99406 -0.00110 0.00000 0.00416 0.00425 1.99831 A16 2.16951 -0.00173 0.00000 -0.01683 -0.01690 2.15261 A17 2.08247 0.00249 0.00000 0.01199 0.01199 2.09447 A18 2.00390 -0.00049 0.00000 0.00253 0.00255 2.00645 A19 1.59024 0.01105 0.00000 0.04147 0.04142 1.63166 A20 1.33143 -0.00108 0.00000 0.01216 0.01215 1.34358 A21 1.92441 -0.00476 0.00000 -0.02793 -0.02776 1.89665 A22 1.63497 0.01135 0.00000 0.03895 0.03882 1.67378 A23 1.91227 -0.00448 0.00000 -0.02612 -0.02600 1.88627 A24 1.35722 -0.00088 0.00000 0.01200 0.01197 1.36919 A25 1.96992 -0.00383 0.00000 -0.01164 -0.01200 1.95792 A26 1.60551 -0.00058 0.00000 -0.01141 -0.01175 1.59376 A27 1.45189 0.00161 0.00000 0.01667 0.01664 1.46852 A28 1.88797 -0.00137 0.00000 0.00534 0.00511 1.89308 A29 1.60467 -0.00073 0.00000 -0.00774 -0.00768 1.59699 A30 1.41063 0.00146 0.00000 0.01538 0.01528 1.42592 D1 -0.17215 -0.01004 0.00000 -0.06953 -0.06946 -0.24162 D2 3.11212 -0.00688 0.00000 -0.06341 -0.06329 3.04882 D3 3.12775 -0.00322 0.00000 -0.03522 -0.03517 3.09257 D4 0.12883 -0.00006 0.00000 -0.02911 -0.02901 0.09983 D5 0.00080 0.00015 0.00000 0.00273 0.00275 0.00355 D6 -3.00050 0.00321 0.00000 0.00832 0.00841 -2.99209 D7 3.00332 -0.00294 0.00000 -0.00346 -0.00350 2.99982 D8 0.00201 0.00012 0.00000 0.00213 0.00216 0.00418 D9 -3.12019 0.00244 0.00000 0.02897 0.02903 -3.09116 D10 0.25196 0.01004 0.00000 0.06095 0.06096 0.31291 D11 -0.12257 -0.00068 0.00000 0.02347 0.02346 -0.09910 D12 -3.03360 0.00692 0.00000 0.05545 0.05539 -2.97821 D13 0.18870 -0.00246 0.00000 -0.03302 -0.03273 0.15597 D14 -2.69068 -0.00367 0.00000 -0.02270 -0.02243 -2.71310 D15 2.91284 0.00124 0.00000 -0.01513 -0.01502 2.89781 D16 0.03346 0.00004 0.00000 -0.00481 -0.00472 0.02874 D17 1.12695 -0.00432 0.00000 -0.02809 -0.02833 1.09861 D18 -1.87197 -0.00116 0.00000 -0.02198 -0.02217 -1.89413 D19 -1.05309 0.00271 0.00000 0.02579 0.02578 -1.02731 D20 1.16702 0.00009 0.00000 0.00558 0.00545 1.17247 D21 -3.11204 -0.00034 0.00000 0.00882 0.00864 -3.10340 D22 1.09538 0.00107 0.00000 0.01334 0.01372 1.10909 D23 -2.96771 -0.00154 0.00000 -0.00687 -0.00661 -2.97432 D24 -0.96357 -0.00197 0.00000 -0.00363 -0.00342 -0.96700 D25 3.06486 0.00123 0.00000 0.01972 0.01992 3.08478 D26 -0.99823 -0.00138 0.00000 -0.00049 -0.00041 -0.99863 D27 1.00591 -0.00182 0.00000 0.00275 0.00278 1.00869 D28 -1.10709 0.00406 0.00000 0.02265 0.02287 -1.08422 D29 1.89053 0.00094 0.00000 0.01715 0.01731 1.90784 D30 0.87437 -0.00372 0.00000 -0.02103 -0.02079 0.85358 D31 -1.39141 0.00020 0.00000 0.01718 0.01744 -1.37397 D32 2.89879 0.00127 0.00000 0.01193 0.01219 2.91098 D33 3.04518 -0.00204 0.00000 -0.01505 -0.01512 3.03006 D34 0.77940 0.00187 0.00000 0.02315 0.02310 0.80250 D35 -1.21358 0.00294 0.00000 0.01790 0.01785 -1.19573 D36 -1.25240 -0.00213 0.00000 -0.01355 -0.01381 -1.26622 D37 2.76501 0.00178 0.00000 0.02466 0.02441 2.78941 D38 0.77202 0.00285 0.00000 0.01941 0.01916 0.79118 D39 0.10853 0.00010 0.00000 -0.00473 -0.00489 0.10363 D40 -1.73266 0.00308 0.00000 0.01015 0.01003 -1.72263 D41 1.67115 0.00188 0.00000 0.02046 0.02033 1.69149 D42 2.02988 -0.00545 0.00000 -0.04790 -0.04765 1.98223 D43 -1.52916 -0.00174 0.00000 -0.03001 -0.02995 -1.55911 Item Value Threshold Converged? Maximum Force 0.013401 0.000450 NO RMS Force 0.004284 0.000300 NO Maximum Displacement 0.089137 0.001800 NO RMS Displacement 0.030967 0.001200 NO Predicted change in Energy=-9.689739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883438 -1.069238 0.362872 2 6 0 -2.329503 -0.653903 -0.818167 3 6 0 -0.931304 -0.699338 -1.032160 4 6 0 -0.076298 -1.165572 -0.065186 5 6 0 -0.536427 0.289021 1.346269 6 6 0 -1.886551 0.439353 1.512009 7 1 0 -2.319668 -1.653989 1.102976 8 1 0 -3.961651 -0.988916 0.538987 9 1 0 -2.948960 -0.145457 -1.573604 10 1 0 -0.534561 -0.220535 -1.940795 11 1 0 1.008755 -1.150380 -0.228483 12 1 0 -0.428490 -1.778592 0.775688 13 1 0 0.100099 1.020037 0.837432 14 1 0 -0.001321 -0.376898 2.041408 15 1 0 -2.467339 1.231643 1.029179 16 1 0 -2.399644 -0.074999 2.336559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369015 0.000000 3 C 2.427708 1.415209 0.000000 4 C 2.841224 2.430168 1.372388 0.000000 5 C 2.884510 2.964627 2.605706 2.078406 0.000000 6 C 2.142463 2.611731 2.946508 2.887966 1.368541 7 H 1.098875 2.165886 2.719875 2.576017 2.648476 8 H 1.095450 2.148955 3.425691 3.936013 3.743926 9 H 2.146533 1.101331 2.161222 3.401198 3.812446 10 H 3.397706 2.160999 1.101034 2.149653 3.326325 11 H 3.937696 3.426102 2.147828 1.097376 2.634257 12 H 2.588508 2.723811 2.164700 1.098591 2.147612 13 H 3.673115 3.383201 2.741426 2.371229 1.094745 14 H 3.406379 3.697882 3.227330 2.250638 1.101365 15 H 2.431287 2.643288 3.215153 3.558280 2.171981 16 H 2.262301 3.208169 3.727477 3.515063 2.141205 6 7 8 9 10 6 C 0.000000 7 H 2.176461 0.000000 8 H 2.700512 1.859170 0.000000 9 H 3.315377 3.136201 2.489981 0.000000 10 H 3.766322 3.808667 4.299381 2.443315 0.000000 11 H 3.733545 3.620056 5.031899 4.299154 2.485647 12 H 2.754522 1.923330 3.628063 3.813013 3.133380 13 H 2.176931 3.616103 4.541230 4.058107 3.108111 14 H 2.121467 2.808264 4.279725 4.670166 4.020788 15 H 1.094606 2.890350 2.721055 2.983763 3.829517 16 H 1.098956 2.005326 2.550759 3.949188 4.668562 11 12 13 14 15 11 H 0.000000 12 H 1.862439 0.000000 13 H 2.583127 2.848779 0.000000 14 H 2.602102 1.936302 1.846963 0.000000 15 H 4.397610 3.644541 2.583270 3.113399 0.000000 16 H 4.399212 3.037103 3.113711 2.435202 1.849632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300217 -0.690683 0.563594 2 6 0 1.347870 0.378246 -0.290410 3 6 0 0.318489 1.349153 -0.313358 4 6 0 -0.766004 1.259092 0.522832 5 6 0 -1.468585 -0.545434 -0.232041 6 6 0 -0.479800 -1.487136 -0.323731 7 1 0 0.600749 -0.736150 1.409882 8 1 0 2.077199 -1.462658 0.544553 9 1 0 2.119766 0.428733 -1.074347 10 1 0 0.340212 2.102421 -1.116097 11 1 0 -1.578662 1.993867 0.460159 12 1 0 -0.756651 0.626400 1.420893 13 1 0 -1.911070 -0.040406 -1.096690 14 1 0 -2.101469 -0.546577 0.669325 15 1 0 0.050764 -1.713651 -1.253975 16 1 0 -0.353964 -2.231409 0.474973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3188098 4.0685371 2.5500685 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2958795395 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.123726232574 A.U. after 17 cycles Convg = 0.6366D-08 -V/T = 1.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002414295 -0.004160827 -0.014485404 2 6 0.000266517 -0.004450812 -0.001204994 3 6 -0.000141501 -0.004322556 -0.000944762 4 6 -0.003242197 -0.006269601 -0.019765942 5 6 -0.000786140 0.018180638 0.023535298 6 6 0.006559965 0.014050626 0.011064805 7 1 -0.005628896 -0.014120203 -0.004556671 8 1 -0.000653610 0.001881165 0.001506404 9 1 -0.000523753 -0.002106481 -0.000843289 10 1 0.000218526 -0.001561534 -0.000626973 11 1 0.000371934 0.001783793 0.002039779 12 1 0.002884262 -0.015045572 -0.006466690 13 1 -0.002155102 0.002791695 -0.003160484 14 1 0.003476698 0.005371490 0.007968520 15 1 0.001813506 0.003498066 -0.000481113 16 1 -0.000045914 0.004480113 0.006421516 ------------------------------------------------------------------- Cartesian Forces: Max 0.023535298 RMS 0.007523076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010988413 RMS 0.003136565 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 --- -0.07816 0.01415 0.01638 0.02171 0.02385 Eigenvalues --- 0.02419 0.03863 0.04101 0.04239 0.04535 Eigenvalues --- 0.04894 0.05496 0.05688 0.06191 0.06709 Eigenvalues --- 0.07111 0.07157 0.07395 0.07938 0.08300 Eigenvalues --- 0.09079 0.09232 0.09755 0.11464 0.15656 Eigenvalues --- 0.15758 0.18353 0.19332 0.27420 0.29497 Eigenvalues --- 0.31422 0.32108 0.32408 0.32561 0.33095 Eigenvalues --- 0.33340 0.33875 0.33876 0.33930 0.47832 Eigenvalues --- 0.54169 0.579821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 D15 D1 1 0.33143 0.28599 0.25770 0.22224 0.21728 D2 D12 D10 R15 R14 1 0.21612 -0.18299 -0.18145 0.17740 0.17128 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01713 -0.07683 0.01037 -0.07816 2 R2 -0.25630 0.28599 0.00349 0.01415 3 R3 0.00712 -0.01104 0.00192 0.01638 4 R4 0.01221 -0.00984 0.00427 0.02171 5 R5 -0.19861 0.16898 0.02120 0.02385 6 R6 -0.17968 0.15911 -0.00379 0.02419 7 R7 -0.03517 0.09523 -0.00786 0.03863 8 R8 -0.00005 -0.00060 0.00392 0.04101 9 R9 0.02218 -0.09407 0.00203 0.04239 10 R10 -0.00002 -0.00160 -0.00136 0.04535 11 R11 -0.27543 0.33143 0.00278 0.04894 12 R12 0.00282 -0.00703 0.00327 0.05496 13 R13 0.00384 -0.01761 0.00047 0.05688 14 R14 -0.21039 0.17128 0.00602 0.06191 15 R15 -0.17569 0.17740 0.00189 0.06709 16 R16 0.01493 -0.10371 0.00078 0.07111 17 R17 0.07646 -0.01938 0.00228 0.07157 18 R18 -0.13143 0.16709 0.00330 0.07395 19 R19 0.01093 -0.00496 0.00049 0.07938 20 R20 0.00217 -0.01261 0.00239 0.08300 21 R21 -0.13801 0.15972 -0.00307 0.09079 22 R22 -0.25611 0.25770 -0.00165 0.09232 23 R23 -0.07394 0.11831 -0.00099 0.09755 24 R24 0.00292 0.00226 0.00097 0.11464 25 R25 0.00457 -0.00520 0.00443 0.15656 26 A1 0.00494 -0.02521 0.00007 0.15758 27 A2 -0.03070 0.04827 0.00000 0.18353 28 A3 0.00951 0.00512 0.01155 0.19332 29 A4 0.02743 0.01511 -0.00353 0.27420 30 A5 -0.01802 -0.01015 0.00119 0.29497 31 A6 -0.00703 -0.00476 -0.00059 0.31422 32 A7 0.03293 0.00282 -0.00290 0.32108 33 A8 -0.01250 0.00397 -0.00042 0.32408 34 A9 -0.01829 -0.00703 -0.00015 0.32561 35 A10 -0.03086 0.04411 -0.00178 0.33095 36 A11 0.00718 -0.02196 -0.00012 0.33340 37 A12 0.00470 0.01446 -0.00003 0.33875 38 A13 -0.01660 -0.00543 0.00019 0.33876 39 A14 -0.02584 0.03795 -0.00076 0.33930 40 A15 0.01054 0.01757 0.00086 0.47832 41 A16 -0.01113 -0.01501 -0.00036 0.54169 42 A17 -0.02166 0.03522 0.00032 0.57982 43 A18 0.01065 0.01008 0.000001000.00000 44 A19 0.06469 -0.11184 0.000001000.00000 45 A20 0.04173 -0.04325 0.000001000.00000 46 A21 -0.01771 0.00010 0.000001000.00000 47 A22 0.03038 -0.08799 0.000001000.00000 48 A23 -0.00380 -0.00305 0.000001000.00000 49 A24 0.05369 -0.05797 0.000001000.00000 50 A25 0.03731 -0.00567 0.000001000.00000 51 A26 0.01582 -0.06639 0.000001000.00000 52 A27 0.03349 -0.05603 0.000001000.00000 53 A28 0.04726 -0.01807 0.000001000.00000 54 A29 0.01585 -0.04801 0.000001000.00000 55 A30 0.02234 -0.04617 0.000001000.00000 56 D1 -0.20046 0.21728 0.000001000.00000 57 D2 -0.21886 0.21612 0.000001000.00000 58 D3 -0.09770 0.03669 0.000001000.00000 59 D4 -0.11610 0.03553 0.000001000.00000 60 D5 0.00347 -0.00244 0.000001000.00000 61 D6 -0.01146 -0.00003 0.000001000.00000 62 D7 0.02043 -0.00182 0.000001000.00000 63 D8 0.00549 0.00060 0.000001000.00000 64 D9 0.07029 -0.01124 0.000001000.00000 65 D10 0.15676 -0.18145 0.000001000.00000 66 D11 0.08622 -0.01278 0.000001000.00000 67 D12 0.17268 -0.18299 0.000001000.00000 68 D13 -0.10434 0.06922 0.000001000.00000 69 D14 -0.00614 -0.06904 0.000001000.00000 70 D15 -0.19672 0.22224 0.000001000.00000 71 D16 -0.09853 0.08397 0.000001000.00000 72 D17 -0.11022 0.09699 0.000001000.00000 73 D18 -0.12862 0.09584 0.000001000.00000 74 D19 0.15469 -0.11232 0.000001000.00000 75 D20 0.16242 -0.15439 0.000001000.00000 76 D21 0.16996 -0.13524 0.000001000.00000 77 D22 0.14145 -0.10873 0.000001000.00000 78 D23 0.14918 -0.15080 0.000001000.00000 79 D24 0.15672 -0.13166 0.000001000.00000 80 D25 0.16464 -0.11493 0.000001000.00000 81 D26 0.17237 -0.15700 0.000001000.00000 82 D27 0.17991 -0.13785 0.000001000.00000 83 D28 0.07483 -0.05912 0.000001000.00000 84 D29 0.09075 -0.06066 0.000001000.00000 85 D30 0.01375 -0.02696 0.000001000.00000 86 D31 0.01132 0.01649 0.000001000.00000 87 D32 0.00307 -0.00917 0.000001000.00000 88 D33 -0.00758 -0.02033 0.000001000.00000 89 D34 -0.01001 0.02312 0.000001000.00000 90 D35 -0.01826 -0.00254 0.000001000.00000 91 D36 0.01199 -0.02028 0.000001000.00000 92 D37 0.00956 0.02317 0.000001000.00000 93 D38 0.00131 -0.00249 0.000001000.00000 94 D39 -0.09517 0.08373 0.000001000.00000 95 D40 -0.14634 0.16794 0.000001000.00000 96 D41 -0.04814 0.02968 0.000001000.00000 97 D42 -0.05317 -0.01499 0.000001000.00000 98 D43 -0.14556 0.13803 0.000001000.00000 RFO step: Lambda0=1.351289044D-03 Lambda=-1.60960585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.03323783 RMS(Int)= 0.00069115 Iteration 2 RMS(Cart)= 0.00056966 RMS(Int)= 0.00025454 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00025454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58706 -0.00144 0.00000 0.00031 0.00018 2.58724 R2 4.04867 0.00826 0.00000 0.02784 0.02778 4.07645 R3 2.07657 -0.00015 0.00000 0.00051 0.00048 2.07705 R4 2.07010 -0.00019 0.00000 0.00098 0.00110 2.07120 R5 4.59447 0.00513 0.00000 0.01276 0.01296 4.60743 R6 4.27513 0.00858 0.00000 0.05823 0.05818 4.33331 R7 2.67436 -0.00230 0.00000 -0.00516 -0.00510 2.66925 R8 2.08121 -0.00010 0.00000 0.00061 0.00061 2.08182 R9 2.59344 -0.00222 0.00000 -0.00024 -0.00005 2.59339 R10 2.08065 -0.00008 0.00000 0.00101 0.00101 2.08166 R11 3.92762 0.01099 0.00000 0.04721 0.04726 3.97488 R12 2.07374 0.00009 0.00000 0.00122 0.00122 2.07496 R13 2.07604 -0.00032 0.00000 0.00148 0.00144 2.07748 R14 4.48097 0.00661 0.00000 0.02422 0.02404 4.50501 R15 4.25309 0.01047 0.00000 0.07138 0.07157 4.32466 R16 2.58617 -0.00254 0.00000 -0.00005 0.00009 2.58625 R17 5.00490 0.00440 0.00000 0.09483 0.09476 5.09966 R18 4.05840 0.00800 0.00000 0.06895 0.06914 4.12753 R19 2.06877 -0.00110 0.00000 0.00254 0.00262 2.07139 R20 2.08128 -0.00067 0.00000 -0.00152 -0.00160 2.07968 R21 4.11291 0.00629 0.00000 0.05762 0.05774 4.17065 R22 5.10323 0.00184 0.00000 -0.02414 -0.02432 5.07890 R23 5.20529 0.00395 0.00000 0.05358 0.05333 5.25862 R24 2.06851 -0.00065 0.00000 0.00135 0.00125 2.06976 R25 2.07673 -0.00025 0.00000 -0.00034 -0.00032 2.07641 A1 2.13517 0.00036 0.00000 0.00151 0.00026 2.13542 A2 2.11146 -0.00068 0.00000 -0.00630 -0.00580 2.10566 A3 2.02162 -0.00020 0.00000 -0.00161 -0.00155 2.02007 A4 2.11819 -0.00054 0.00000 0.00257 0.00178 2.11997 A5 2.09928 0.00020 0.00000 -0.00114 -0.00075 2.09853 A6 2.05647 0.00010 0.00000 -0.00174 -0.00136 2.05512 A7 2.11751 -0.00059 0.00000 0.00407 0.00362 2.12114 A8 2.05650 0.00022 0.00000 -0.00243 -0.00221 2.05429 A9 2.09984 0.00012 0.00000 -0.00198 -0.00176 2.09808 A10 2.10187 -0.00084 0.00000 -0.00459 -0.00432 2.09755 A11 2.12839 0.00026 0.00000 0.00279 0.00206 2.13045 A12 2.02485 -0.00021 0.00000 -0.00553 -0.00555 2.01929 A13 2.16103 -0.00105 0.00000 -0.01426 -0.01456 2.14647 A14 2.05929 0.00307 0.00000 0.01673 0.01697 2.07626 A15 1.99831 -0.00075 0.00000 0.00062 0.00066 1.99897 A16 2.15261 -0.00117 0.00000 -0.00915 -0.00928 2.14333 A17 2.09447 0.00185 0.00000 0.00526 0.00530 2.09977 A18 2.00645 -0.00034 0.00000 -0.00009 -0.00011 2.00634 A19 1.63166 0.00650 0.00000 0.04755 0.04729 1.67895 A20 1.34358 -0.00043 0.00000 0.01669 0.01678 1.36036 A21 1.89665 -0.00364 0.00000 -0.03245 -0.03218 1.86447 A22 1.67378 0.00649 0.00000 0.03942 0.03917 1.71295 A23 1.88627 -0.00303 0.00000 -0.02614 -0.02602 1.86025 A24 1.36919 -0.00072 0.00000 0.01403 0.01407 1.38327 A25 1.95792 -0.00223 0.00000 -0.00975 -0.01016 1.94776 A26 1.59376 -0.00144 0.00000 -0.01042 -0.01053 1.58323 A27 1.46852 0.00059 0.00000 0.01608 0.01616 1.48468 A28 1.89308 -0.00071 0.00000 0.00660 0.00619 1.89927 A29 1.59699 -0.00107 0.00000 -0.00699 -0.00681 1.59018 A30 1.42592 0.00073 0.00000 0.01744 0.01745 1.44337 D1 -0.24162 -0.00620 0.00000 -0.08300 -0.08294 -0.32455 D2 3.04882 -0.00426 0.00000 -0.08031 -0.08021 2.96862 D3 3.09257 -0.00281 0.00000 -0.04199 -0.04193 3.05065 D4 0.09983 -0.00087 0.00000 -0.03930 -0.03920 0.06063 D5 0.00355 0.00007 0.00000 0.00123 0.00123 0.00478 D6 -2.99209 0.00200 0.00000 0.00405 0.00409 -2.98800 D7 2.99982 -0.00182 0.00000 -0.00136 -0.00139 2.99843 D8 0.00418 0.00012 0.00000 0.00146 0.00147 0.00565 D9 -3.09116 0.00228 0.00000 0.03263 0.03267 -3.05849 D10 0.31291 0.00592 0.00000 0.06710 0.06713 0.38004 D11 -0.09910 0.00031 0.00000 0.02973 0.02972 -0.06938 D12 -2.97821 0.00394 0.00000 0.06419 0.06418 -2.91404 D13 0.15597 -0.00196 0.00000 -0.04348 -0.04329 0.11268 D14 -2.71310 -0.00339 0.00000 -0.02560 -0.02556 -2.73866 D15 2.89781 0.00168 0.00000 -0.03376 -0.03355 2.86427 D16 0.02874 0.00025 0.00000 -0.01588 -0.01582 0.01293 D17 1.09861 -0.00262 0.00000 -0.03308 -0.03330 1.06532 D18 -1.89413 -0.00068 0.00000 -0.03039 -0.03057 -1.92470 D19 -1.02731 0.00197 0.00000 0.04096 0.04101 -0.98630 D20 1.17247 0.00004 0.00000 0.02978 0.02963 1.20209 D21 -3.10340 -0.00018 0.00000 0.03005 0.02980 -3.07360 D22 1.10909 0.00084 0.00000 0.03009 0.03070 1.13979 D23 -2.97432 -0.00109 0.00000 0.01891 0.01932 -2.95500 D24 -0.96700 -0.00131 0.00000 0.01918 0.01949 -0.94751 D25 3.08478 0.00090 0.00000 0.03633 0.03665 3.12143 D26 -0.99863 -0.00103 0.00000 0.02515 0.02527 -0.97337 D27 1.00869 -0.00125 0.00000 0.02542 0.02544 1.03413 D28 -1.08422 0.00277 0.00000 0.02633 0.02643 -1.05778 D29 1.90784 0.00079 0.00000 0.02343 0.02348 1.93132 D30 0.85358 -0.00235 0.00000 -0.00817 -0.00802 0.84557 D31 -1.37397 0.00037 0.00000 0.01688 0.01709 -1.35688 D32 2.91098 0.00099 0.00000 0.01554 0.01580 2.92678 D33 3.03006 -0.00131 0.00000 -0.00398 -0.00412 3.02593 D34 0.80250 0.00141 0.00000 0.02107 0.02099 0.82349 D35 -1.19573 0.00203 0.00000 0.01973 0.01969 -1.17604 D36 -1.26622 -0.00148 0.00000 -0.00400 -0.00436 -1.27058 D37 2.78941 0.00124 0.00000 0.02105 0.02075 2.81016 D38 0.79118 0.00186 0.00000 0.01971 0.01945 0.81063 D39 0.10363 0.00000 0.00000 -0.02081 -0.02081 0.08282 D40 -1.72263 0.00254 0.00000 -0.01202 -0.01188 -1.73451 D41 1.69149 0.00110 0.00000 0.00586 0.00585 1.69734 D42 1.98223 -0.00450 0.00000 -0.05226 -0.05222 1.93001 D43 -1.55911 -0.00086 0.00000 -0.04255 -0.04248 -1.60159 Item Value Threshold Converged? Maximum Force 0.010988 0.000450 NO RMS Force 0.003137 0.000300 NO Maximum Displacement 0.123375 0.001800 NO RMS Displacement 0.033218 0.001200 NO Predicted change in Energy=-6.107058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888866 -1.047665 0.348727 2 6 0 -2.330873 -0.673368 -0.844171 3 6 0 -0.934820 -0.723725 -1.053172 4 6 0 -0.077358 -1.155000 -0.072287 5 6 0 -0.531190 0.297365 1.379962 6 6 0 -1.882160 0.433255 1.551544 7 1 0 -2.353144 -1.670482 1.078921 8 1 0 -3.963285 -0.923629 0.526267 9 1 0 -2.948272 -0.190031 -1.618021 10 1 0 -0.538613 -0.271939 -1.976403 11 1 0 1.008403 -1.111800 -0.230122 12 1 0 -0.413417 -1.792962 0.757562 13 1 0 0.080554 1.037240 0.850947 14 1 0 0.030703 -0.352197 2.068069 15 1 0 -2.461674 1.237062 1.084992 16 1 0 -2.392287 -0.089887 2.372169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369110 0.000000 3 C 2.426634 1.412508 0.000000 4 C 2.844882 2.430248 1.372361 0.000000 5 C 2.903651 3.021250 2.669397 2.103415 0.000000 6 C 2.157162 2.676829 3.003432 2.901154 1.368586 7 H 1.099128 2.166337 2.730166 2.601961 2.698622 8 H 1.096029 2.146043 3.421430 3.938557 3.741510 9 H 2.146431 1.101653 2.158211 3.400384 3.881719 10 H 3.395832 2.157612 1.101566 2.149003 3.404313 11 H 3.940544 3.423455 2.145724 1.098023 2.635994 12 H 2.617339 2.737824 2.166537 1.099354 2.184197 13 H 3.662856 3.408018 2.785256 2.383949 1.096131 14 H 3.458858 3.763155 3.288223 2.288513 1.100521 15 H 2.438146 2.718183 3.278370 3.570185 2.167212 16 H 2.293087 3.269414 3.776098 3.531108 2.144323 6 7 8 9 10 6 C 0.000000 7 H 2.207014 0.000000 8 H 2.687640 1.858970 0.000000 9 H 3.401651 3.133594 2.483222 0.000000 10 H 3.840421 3.818828 4.291438 2.437540 0.000000 11 H 3.730534 3.650440 5.032417 4.293158 2.479541 12 H 2.782742 1.969978 3.662076 3.826000 3.131094 13 H 2.169766 3.647824 4.505892 4.095826 3.176669 14 H 2.131380 2.898106 4.319216 4.742136 4.085134 15 H 1.095268 2.909575 2.689906 3.095101 3.917574 16 H 1.098787 2.042622 2.563302 4.029984 4.730680 11 12 13 14 15 11 H 0.000000 12 H 1.860396 0.000000 13 H 2.578369 2.874504 0.000000 14 H 2.610474 1.997617 1.847812 0.000000 15 H 4.391823 3.672003 2.560787 3.115145 0.000000 16 H 4.402376 3.069746 3.114398 2.456046 1.849983 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629825 -1.335169 0.540318 2 6 0 1.336897 -0.497089 -0.279520 3 6 0 1.093840 0.894225 -0.298161 4 6 0 0.142741 1.467521 0.508138 5 6 0 -1.535516 0.438314 -0.232497 6 6 0 -1.307884 -0.909176 -0.306538 7 1 0 0.072344 -0.970444 1.414545 8 1 0 0.769129 -2.420830 0.483608 9 1 0 2.012553 -0.910066 -1.045405 10 1 0 1.589023 1.490131 -1.081192 11 1 0 -0.082561 2.538590 0.420362 12 1 0 -0.218089 0.977984 1.423963 13 1 0 -1.561962 1.088391 -1.114656 14 1 0 -2.054494 0.843417 0.649376 15 1 0 -1.035012 -1.414497 -1.239171 16 1 0 -1.650355 -1.574425 0.498129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3480915 3.9445542 2.4856331 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7520559946 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.117690940392 A.U. after 15 cycles Convg = 0.8407D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002834551 -0.005611029 -0.014509733 2 6 -0.002315321 -0.002735125 0.002193562 3 6 0.003743065 -0.003086605 0.001637869 4 6 -0.002691288 -0.008124766 -0.019273189 5 6 -0.003551480 0.017099315 0.019421837 6 6 0.008724136 0.012055553 0.009519434 7 1 -0.004373554 -0.010210329 -0.003748554 8 1 -0.000514970 0.001315723 0.001485750 9 1 -0.000432872 -0.001221574 -0.000315158 10 1 0.000327791 -0.000930870 -0.000169258 11 1 0.000124732 0.001526145 0.001940876 12 1 0.002049146 -0.010557388 -0.005085999 13 1 -0.001855343 0.001668372 -0.002726289 14 1 0.002271376 0.003462064 0.005670134 15 1 0.001250108 0.002239072 -0.001093149 16 1 0.000079026 0.003111441 0.005051867 ------------------------------------------------------------------- Cartesian Forces: Max 0.019421837 RMS 0.006662855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009455622 RMS 0.002428084 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 --- -0.07785 0.01327 0.01636 0.02015 0.02237 Eigenvalues --- 0.02404 0.03884 0.04061 0.04249 0.04533 Eigenvalues --- 0.04931 0.05448 0.05751 0.06181 0.06745 Eigenvalues --- 0.07206 0.07252 0.07417 0.07974 0.08300 Eigenvalues --- 0.09181 0.09260 0.09656 0.11384 0.15624 Eigenvalues --- 0.15748 0.18516 0.19223 0.27621 0.29768 Eigenvalues --- 0.31465 0.32169 0.32371 0.32539 0.33095 Eigenvalues --- 0.33324 0.33875 0.33876 0.33930 0.47876 Eigenvalues --- 0.54328 0.580911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 R15 R18 1 0.37089 0.31234 0.24581 0.23091 0.22348 R21 R6 D15 R14 R5 1 0.20858 0.20341 0.20062 0.18775 0.17941 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01790 -0.07880 0.01548 -0.07785 2 R2 -0.25872 0.31234 0.00550 0.01327 3 R3 0.00636 -0.01145 0.00187 0.01636 4 R4 0.01160 -0.00943 0.01219 0.02015 5 R5 -0.19734 0.17941 0.00642 0.02237 6 R6 -0.18189 0.20341 -0.00035 0.02404 7 R7 -0.03400 0.09787 -0.00399 0.03884 8 R8 -0.00010 -0.00014 -0.00174 0.04061 9 R9 0.02277 -0.09687 0.00044 0.04249 10 R10 -0.00009 -0.00091 -0.00034 0.04533 11 R11 -0.27728 0.37089 0.00123 0.04931 12 R12 0.00277 -0.00643 0.00169 0.05448 13 R13 0.00371 -0.01729 0.00020 0.05751 14 R14 -0.20925 0.18775 0.00332 0.06181 15 R15 -0.17894 0.23091 0.00101 0.06745 16 R16 0.01533 -0.10568 0.00149 0.07206 17 R17 0.07251 0.05214 -0.00081 0.07252 18 R18 -0.13448 0.22348 -0.00164 0.07417 19 R19 0.01006 -0.00230 0.00034 0.07974 20 R20 0.00243 -0.01398 0.00127 0.08300 21 R21 -0.14048 0.20858 0.00104 0.09181 22 R22 -0.25338 0.24581 -0.00131 0.09260 23 R23 -0.07662 0.16078 -0.00037 0.09656 24 R24 0.00251 0.00381 0.00061 0.11384 25 R25 0.00471 -0.00566 0.00278 0.15624 26 A1 0.00014 -0.02317 0.00001 0.15748 27 A2 -0.02949 0.04635 -0.00053 0.18516 28 A3 0.00973 0.00659 0.00648 0.19223 29 A4 0.02537 0.01981 -0.00071 0.27621 30 A5 -0.01700 -0.01229 0.00030 0.29768 31 A6 -0.00603 -0.00716 -0.00033 0.31465 32 A7 0.03056 0.00831 -0.00165 0.32169 33 A8 -0.01138 0.00131 -0.00039 0.32371 34 A9 -0.01706 -0.00969 0.00016 0.32539 35 A10 -0.03014 0.04355 -0.00121 0.33095 36 A11 0.00356 -0.01851 0.00015 0.33324 37 A12 0.00521 0.01220 -0.00004 0.33875 38 A13 -0.01469 -0.01725 0.00002 0.33876 39 A14 -0.02687 0.04873 -0.00045 0.33930 40 A15 0.01034 0.02021 -0.00201 0.47876 41 A16 -0.01166 -0.02037 -0.00063 0.54328 42 A17 -0.02212 0.03849 -0.00288 0.58091 43 A18 0.01038 0.01129 0.000001000.00000 44 A19 0.06062 -0.08377 0.000001000.00000 45 A20 0.04212 -0.03065 0.000001000.00000 46 A21 -0.01421 -0.02245 0.000001000.00000 47 A22 0.02759 -0.06591 0.000001000.00000 48 A23 -0.00124 -0.02192 0.000001000.00000 49 A24 0.05358 -0.04746 0.000001000.00000 50 A25 0.03561 -0.01039 0.000001000.00000 51 A26 0.01764 -0.07689 0.000001000.00000 52 A27 0.03332 -0.04674 0.000001000.00000 53 A28 0.04453 -0.01042 0.000001000.00000 54 A29 0.01783 -0.05540 0.000001000.00000 55 A30 0.02274 -0.03580 0.000001000.00000 56 D1 -0.19848 0.16501 0.000001000.00000 57 D2 -0.21639 0.16287 0.000001000.00000 58 D3 -0.09722 0.00849 0.000001000.00000 59 D4 -0.11513 0.00635 0.000001000.00000 60 D5 0.00344 -0.00127 0.000001000.00000 61 D6 -0.01116 0.00008 0.000001000.00000 62 D7 0.01991 0.00031 0.000001000.00000 63 D8 0.00531 0.00166 0.000001000.00000 64 D9 0.06975 0.01130 0.000001000.00000 65 D10 0.15534 -0.14133 0.000001000.00000 66 D11 0.08532 0.01090 0.000001000.00000 67 D12 0.17091 -0.14174 0.000001000.00000 68 D13 -0.10278 0.03832 0.000001000.00000 69 D14 -0.00602 -0.08740 0.000001000.00000 70 D15 -0.19568 0.20062 0.000001000.00000 71 D16 -0.09892 0.07491 0.000001000.00000 72 D17 -0.11080 0.07658 0.000001000.00000 73 D18 -0.12871 0.07444 0.000001000.00000 74 D19 0.15561 -0.08634 0.000001000.00000 75 D20 0.16245 -0.13523 0.000001000.00000 76 D21 0.16969 -0.11513 0.000001000.00000 77 D22 0.14441 -0.09448 0.000001000.00000 78 D23 0.15124 -0.14337 0.000001000.00000 79 D24 0.15848 -0.12327 0.000001000.00000 80 D25 0.16603 -0.09254 0.000001000.00000 81 D26 0.17287 -0.14144 0.000001000.00000 82 D27 0.18011 -0.12134 0.000001000.00000 83 D28 0.07490 -0.04373 0.000001000.00000 84 D29 0.09047 -0.04414 0.000001000.00000 85 D30 0.01314 -0.03017 0.000001000.00000 86 D31 0.00988 0.03071 0.000001000.00000 87 D32 0.00193 0.00236 0.000001000.00000 88 D33 -0.00806 -0.02068 0.000001000.00000 89 D34 -0.01131 0.04020 0.000001000.00000 90 D35 -0.01926 0.01184 0.000001000.00000 91 D36 0.01044 -0.01773 0.000001000.00000 92 D37 0.00719 0.04315 0.000001000.00000 93 D38 -0.00077 0.01480 0.000001000.00000 94 D39 -0.09503 0.06916 0.000001000.00000 95 D40 -0.14557 0.15924 0.000001000.00000 96 D41 -0.04880 0.03353 0.000001000.00000 97 D42 -0.05225 -0.05176 0.000001000.00000 98 D43 -0.14515 0.11054 0.000001000.00000 RFO step: Lambda0=2.966549345D-03 Lambda=-8.97208485D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.03300816 RMS(Int)= 0.00078653 Iteration 2 RMS(Cart)= 0.00067133 RMS(Int)= 0.00027494 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58724 -0.00321 0.00000 0.00429 0.00426 2.59151 R2 4.07645 0.00677 0.00000 -0.00471 -0.00488 4.07157 R3 2.07705 -0.00057 0.00000 0.00045 0.00043 2.07749 R4 2.07120 -0.00026 0.00000 0.00127 0.00135 2.07255 R5 4.60743 0.00370 0.00000 -0.01188 -0.01165 4.59578 R6 4.33331 0.00658 0.00000 0.03678 0.03679 4.37010 R7 2.66925 0.00100 0.00000 -0.00520 -0.00502 2.66423 R8 2.08182 -0.00007 0.00000 0.00047 0.00047 2.08230 R9 2.59339 -0.00445 0.00000 0.00358 0.00380 2.59719 R10 2.08166 -0.00012 0.00000 0.00068 0.00068 2.08233 R11 3.97488 0.00946 0.00000 0.01238 0.01231 3.98719 R12 2.07496 -0.00010 0.00000 0.00128 0.00128 2.07624 R13 2.07748 -0.00086 0.00000 0.00116 0.00114 2.07862 R14 4.50501 0.00483 0.00000 0.00522 0.00526 4.51027 R15 4.32466 0.00808 0.00000 0.04206 0.04219 4.36686 R16 2.58625 -0.00473 0.00000 0.00387 0.00393 2.59018 R17 5.09966 0.00333 0.00000 0.08744 0.08729 5.18694 R18 4.12753 0.00697 0.00000 0.04379 0.04393 4.17147 R19 2.07139 -0.00087 0.00000 0.00137 0.00135 2.07274 R20 2.07968 -0.00059 0.00000 0.00004 -0.00002 2.07967 R21 4.17065 0.00577 0.00000 0.03565 0.03572 4.20637 R22 5.07890 0.00181 0.00000 -0.05475 -0.05488 5.02402 R23 5.25862 0.00305 0.00000 0.02621 0.02597 5.28459 R24 2.06976 -0.00028 0.00000 0.00090 0.00079 2.07055 R25 2.07641 -0.00011 0.00000 0.00056 0.00056 2.07696 A1 2.13542 -0.00021 0.00000 0.00140 0.00000 2.13543 A2 2.10566 0.00025 0.00000 -0.00714 -0.00664 2.09902 A3 2.02007 -0.00022 0.00000 -0.00276 -0.00272 2.01735 A4 2.11997 -0.00008 0.00000 0.00047 -0.00027 2.11971 A5 2.09853 -0.00019 0.00000 -0.00123 -0.00087 2.09766 A6 2.05512 0.00011 0.00000 0.00000 0.00036 2.05547 A7 2.12114 -0.00019 0.00000 0.00076 0.00029 2.12142 A8 2.05429 0.00028 0.00000 -0.00006 0.00017 2.05446 A9 2.09808 -0.00026 0.00000 -0.00154 -0.00132 2.09676 A10 2.09755 -0.00006 0.00000 -0.00513 -0.00485 2.09270 A11 2.13045 -0.00007 0.00000 0.00164 0.00082 2.13127 A12 2.01929 -0.00010 0.00000 -0.00554 -0.00557 2.01372 A13 2.14647 -0.00061 0.00000 -0.00632 -0.00647 2.14000 A14 2.07626 0.00201 0.00000 0.00684 0.00706 2.08332 A15 1.99897 -0.00035 0.00000 -0.00233 -0.00236 1.99662 A16 2.14333 -0.00081 0.00000 -0.00338 -0.00356 2.13977 A17 2.09977 0.00127 0.00000 -0.00133 -0.00130 2.09847 A18 2.00634 -0.00013 0.00000 -0.00167 -0.00176 2.00458 A19 1.67895 0.00312 0.00000 0.04794 0.04755 1.72650 A20 1.36036 0.00001 0.00000 0.01996 0.02013 1.38049 A21 1.86447 -0.00268 0.00000 -0.03219 -0.03190 1.83257 A22 1.71295 0.00301 0.00000 0.03650 0.03620 1.74915 A23 1.86025 -0.00198 0.00000 -0.02296 -0.02286 1.83739 A24 1.38327 -0.00049 0.00000 0.01661 0.01674 1.40001 A25 1.94776 -0.00103 0.00000 -0.00648 -0.00693 1.94083 A26 1.58323 -0.00173 0.00000 -0.00351 -0.00345 1.57979 A27 1.48468 0.00001 0.00000 0.01637 0.01652 1.50120 A28 1.89927 -0.00018 0.00000 0.00702 0.00647 1.90574 A29 1.59018 -0.00121 0.00000 -0.00442 -0.00418 1.58600 A30 1.44337 0.00034 0.00000 0.02102 0.02117 1.46454 D1 -0.32455 -0.00331 0.00000 -0.08834 -0.08829 -0.41285 D2 2.96862 -0.00212 0.00000 -0.08236 -0.08230 2.88631 D3 3.05065 -0.00236 0.00000 -0.04355 -0.04351 3.00714 D4 0.06063 -0.00116 0.00000 -0.03756 -0.03752 0.02311 D5 0.00478 -0.00002 0.00000 -0.00138 -0.00143 0.00335 D6 -2.98800 0.00128 0.00000 0.00513 0.00510 -2.98290 D7 2.99843 -0.00121 0.00000 -0.00733 -0.00738 2.99105 D8 0.00565 0.00009 0.00000 -0.00082 -0.00085 0.00479 D9 -3.05849 0.00207 0.00000 0.03255 0.03256 -3.02593 D10 0.38004 0.00299 0.00000 0.06994 0.06992 0.44996 D11 -0.06938 0.00079 0.00000 0.02602 0.02600 -0.04338 D12 -2.91404 0.00171 0.00000 0.06340 0.06336 -2.85068 D13 0.11268 -0.00136 0.00000 -0.04493 -0.04482 0.06786 D14 -2.73866 -0.00271 0.00000 -0.01786 -0.01803 -2.75669 D15 2.86427 0.00180 0.00000 -0.05082 -0.05055 2.81372 D16 0.01293 0.00044 0.00000 -0.02375 -0.02375 -0.01083 D17 1.06532 -0.00135 0.00000 -0.03481 -0.03494 1.03038 D18 -1.92470 -0.00015 0.00000 -0.02882 -0.02895 -1.95365 D19 -0.98630 0.00129 0.00000 0.05124 0.05132 -0.93498 D20 1.20209 -0.00016 0.00000 0.04752 0.04734 1.24943 D21 -3.07360 -0.00015 0.00000 0.04561 0.04532 -3.02828 D22 1.13979 0.00050 0.00000 0.04376 0.04448 1.18428 D23 -2.95500 -0.00096 0.00000 0.04003 0.04050 -2.91449 D24 -0.94751 -0.00094 0.00000 0.03813 0.03849 -0.90902 D25 3.12143 0.00055 0.00000 0.04885 0.04920 -3.11255 D26 -0.97337 -0.00091 0.00000 0.04512 0.04522 -0.92814 D27 1.03413 -0.00089 0.00000 0.04322 0.04321 1.07733 D28 -1.05778 0.00173 0.00000 0.02784 0.02782 -1.02996 D29 1.93132 0.00045 0.00000 0.02130 0.02127 1.95259 D30 0.84557 -0.00128 0.00000 0.00500 0.00499 0.85056 D31 -1.35688 0.00058 0.00000 0.01580 0.01595 -1.34093 D32 2.92678 0.00078 0.00000 0.01825 0.01843 2.94520 D33 3.02593 -0.00070 0.00000 0.00743 0.00722 3.03316 D34 0.82349 0.00116 0.00000 0.01823 0.01818 0.84167 D35 -1.17604 0.00135 0.00000 0.02068 0.02066 -1.15538 D36 -1.27058 -0.00077 0.00000 0.00740 0.00695 -1.26363 D37 2.81016 0.00109 0.00000 0.01819 0.01790 2.82807 D38 0.81063 0.00128 0.00000 0.02064 0.02038 0.83102 D39 0.08282 -0.00001 0.00000 -0.03358 -0.03350 0.04931 D40 -1.73451 0.00212 0.00000 -0.03139 -0.03109 -1.76560 D41 1.69734 0.00077 0.00000 -0.00431 -0.00429 1.69305 D42 1.93001 -0.00348 0.00000 -0.04712 -0.04724 1.88277 D43 -1.60159 -0.00033 0.00000 -0.05301 -0.05296 -1.65456 Item Value Threshold Converged? Maximum Force 0.009456 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.141220 0.001800 NO RMS Displacement 0.032840 0.001200 NO Predicted change in Energy=-2.649426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891491 -1.020329 0.337894 2 6 0 -2.329990 -0.689109 -0.868611 3 6 0 -0.936119 -0.747528 -1.072065 4 6 0 -0.079423 -1.142335 -0.072516 5 6 0 -0.527679 0.303407 1.397414 6 6 0 -1.880825 0.418551 1.583045 7 1 0 -2.390651 -1.683511 1.057573 8 1 0 -3.960020 -0.848898 0.515961 9 1 0 -2.945241 -0.228607 -1.658294 10 1 0 -0.536755 -0.325128 -2.008186 11 1 0 1.006735 -1.074476 -0.223511 12 1 0 -0.401193 -1.802138 0.746647 13 1 0 0.060323 1.052893 0.853730 14 1 0 0.059771 -0.324487 2.084274 15 1 0 -2.469186 1.233757 1.147388 16 1 0 -2.374556 -0.119823 2.404240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371366 0.000000 3 C 2.426084 1.409852 0.000000 4 C 2.844476 2.429863 1.374372 0.000000 5 C 2.909032 3.060765 2.714704 2.109928 0.000000 6 C 2.154582 2.727504 3.049888 2.902119 1.370664 7 H 1.099358 2.168571 2.743553 2.629020 2.744813 8 H 1.096745 2.144660 3.417028 3.935917 3.726356 9 H 2.148134 1.101905 2.156273 3.400368 3.932556 10 H 3.395906 2.155645 1.101923 2.150302 3.463128 11 H 3.938816 3.420292 2.145139 1.098701 2.623050 12 H 2.641948 2.751028 2.169346 1.099957 2.207446 13 H 3.643836 3.422664 2.818350 2.386731 1.096845 14 H 3.499141 3.816207 3.336650 2.310842 1.100511 15 H 2.431980 2.789452 3.346903 3.583985 2.167375 16 H 2.312557 3.322293 3.814160 3.528100 2.145642 6 7 8 9 10 6 C 0.000000 7 H 2.225917 0.000000 8 H 2.658599 1.858182 0.000000 9 H 3.472473 3.130535 2.478290 0.000000 10 H 3.905960 3.831581 4.285370 2.435681 0.000000 11 H 3.718975 3.681621 5.026566 4.288614 2.475671 12 H 2.796486 2.017099 3.691494 3.838219 3.128744 13 H 2.168489 3.679229 4.460275 4.121397 3.232028 14 H 2.137580 2.984230 4.346646 4.800636 4.135707 15 H 1.095686 2.919707 2.637943 3.199529 4.015229 16 H 1.099081 2.063708 2.571156 4.103864 4.784263 11 12 13 14 15 11 H 0.000000 12 H 1.858215 0.000000 13 H 2.565510 2.894074 0.000000 14 H 2.604822 2.045773 1.847001 0.000000 15 H 4.391962 3.695112 2.552912 3.114724 0.000000 16 H 4.387434 3.077655 3.115763 2.463781 1.849544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505762 -1.387222 0.514970 2 6 0 1.316422 -0.605620 -0.267699 3 6 0 1.195352 0.798977 -0.279313 4 6 0 0.263101 1.446817 0.495354 5 6 0 -1.509404 0.570069 -0.240401 6 6 0 -1.404375 -0.795757 -0.287383 7 1 0 0.011127 -1.002036 1.418053 8 1 0 0.528947 -2.479327 0.416896 9 1 0 1.979938 -1.069927 -1.014934 10 1 0 1.767519 1.356361 -1.038380 11 1 0 0.117305 2.530257 0.385596 12 1 0 -0.129512 1.010141 1.425448 13 1 0 -1.459085 1.198074 -1.138257 14 1 0 -2.008988 1.043696 0.618214 15 1 0 -1.201763 -1.340642 -1.216132 16 1 0 -1.806630 -1.410188 0.530325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3825722 3.8644544 2.4405530 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3963719786 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.115230611761 A.U. after 14 cycles Convg = 0.3840D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002912121 -0.005628801 -0.013046959 2 6 -0.001711208 -0.001463759 0.003630553 3 6 0.003703481 -0.001994231 0.003245256 4 6 -0.002086860 -0.008247178 -0.016829652 5 6 -0.003662245 0.014345870 0.014913192 6 6 0.008189182 0.009490407 0.007467388 7 1 -0.003155315 -0.007699906 -0.003392673 8 1 -0.000446326 0.000664218 0.001298476 9 1 -0.000310480 -0.000515908 0.000169596 10 1 0.000370757 -0.000479053 0.000243677 11 1 -0.000089328 0.001207319 0.001706761 12 1 0.001135145 -0.007843813 -0.004266359 13 1 -0.001883913 0.001603352 -0.002146529 14 1 0.001427826 0.002304103 0.004186928 15 1 0.001122246 0.001637840 -0.001650240 16 1 0.000309160 0.002619539 0.004470585 ------------------------------------------------------------------- Cartesian Forces: Max 0.016829652 RMS 0.005600392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007201986 RMS 0.001948626 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 --- -0.07145 0.01044 0.01620 0.01755 0.02229 Eigenvalues --- 0.02394 0.03900 0.04037 0.04271 0.04539 Eigenvalues --- 0.04974 0.05406 0.05813 0.06144 0.06776 Eigenvalues --- 0.07251 0.07261 0.07554 0.08007 0.08290 Eigenvalues --- 0.09227 0.09311 0.09589 0.11335 0.15593 Eigenvalues --- 0.15726 0.18641 0.19188 0.27749 0.30012 Eigenvalues --- 0.31446 0.32175 0.32293 0.32488 0.33076 Eigenvalues --- 0.33287 0.33875 0.33876 0.33929 0.47834 Eigenvalues --- 0.54436 0.582161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R15 R18 R21 1 0.39777 0.32641 0.27336 0.27036 0.25004 R6 R22 R14 R23 R5 1 0.24037 0.21850 0.19868 0.19069 0.17993 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01894 -0.07780 0.01601 -0.07145 2 R2 -0.25872 0.32641 0.00552 0.01044 3 R3 0.00559 -0.01153 0.00194 0.01620 4 R4 0.01098 -0.00877 0.00476 0.01755 5 R5 -0.19368 0.17993 0.00157 0.02229 6 R6 -0.18076 0.24037 -0.00006 0.02394 7 R7 -0.03301 0.09925 -0.00163 0.03900 8 R8 -0.00015 0.00035 -0.00095 0.04037 9 R9 0.02306 -0.09629 0.00009 0.04271 10 R10 -0.00015 -0.00023 -0.00014 0.04539 11 R11 -0.27634 0.39777 0.00070 0.04974 12 R12 0.00276 -0.00563 0.00099 0.05406 13 R13 0.00366 -0.01639 0.00021 0.05813 14 R14 -0.20549 0.19868 0.00157 0.06144 15 R15 -0.17872 0.27336 0.00043 0.06776 16 R16 0.01561 -0.10431 -0.00115 0.07251 17 R17 0.07246 0.12483 -0.00007 0.07261 18 R18 -0.13446 0.27036 -0.00055 0.07554 19 R19 0.00945 -0.00031 -0.00007 0.08007 20 R20 0.00258 -0.01459 0.00022 0.08290 21 R21 -0.14084 0.25004 0.00033 0.09227 22 R22 -0.24780 0.21850 -0.00048 0.09311 23 R23 -0.07610 0.19069 0.00018 0.09589 24 R24 0.00240 0.00491 0.00010 0.11335 25 R25 0.00468 -0.00581 0.00157 0.15593 26 A1 -0.00476 -0.02220 -0.00001 0.15726 27 A2 -0.02882 0.04408 -0.00062 0.18641 28 A3 0.01019 0.00776 0.00248 0.19188 29 A4 0.02403 0.02218 -0.00066 0.27749 30 A5 -0.01623 -0.01352 0.00025 0.30012 31 A6 -0.00534 -0.00849 -0.00030 0.31446 32 A7 0.02843 0.01117 -0.00072 0.32175 33 A8 -0.01036 -0.00014 0.00017 0.32293 34 A9 -0.01582 -0.01130 0.00002 0.32488 35 A10 -0.02958 0.04302 -0.00091 0.33076 36 A11 -0.00018 -0.01622 0.00028 0.33287 37 A12 0.00563 0.00986 -0.00005 0.33875 38 A13 -0.01449 -0.02391 -0.00016 0.33876 39 A14 -0.02746 0.05589 -0.00045 0.33929 40 A15 0.01020 0.02159 -0.00351 0.47834 41 A16 -0.01287 -0.02280 -0.00075 0.54436 42 A17 -0.02271 0.03929 -0.00475 0.58216 43 A18 0.01012 0.01168 0.000001000.00000 44 A19 0.05716 -0.05349 0.000001000.00000 45 A20 0.04238 -0.01612 0.000001000.00000 46 A21 -0.01069 -0.04649 0.000001000.00000 47 A22 0.02527 -0.04311 0.000001000.00000 48 A23 0.00119 -0.04062 0.000001000.00000 49 A24 0.05365 -0.03608 0.000001000.00000 50 A25 0.03405 -0.01518 0.000001000.00000 51 A26 0.01938 -0.08430 0.000001000.00000 52 A27 0.03346 -0.03729 0.000001000.00000 53 A28 0.04183 -0.00342 0.000001000.00000 54 A29 0.01973 -0.06202 0.000001000.00000 55 A30 0.02364 -0.02344 0.000001000.00000 56 D1 -0.19816 0.10816 0.000001000.00000 57 D2 -0.21620 0.10769 0.000001000.00000 58 D3 -0.09806 -0.02203 0.000001000.00000 59 D4 -0.11610 -0.02249 0.000001000.00000 60 D5 0.00344 -0.00170 0.000001000.00000 61 D6 -0.01147 0.00130 0.000001000.00000 62 D7 0.02003 -0.00178 0.000001000.00000 63 D8 0.00512 0.00123 0.000001000.00000 64 D9 0.06988 0.03479 0.000001000.00000 65 D10 0.15497 -0.09795 0.000001000.00000 66 D11 0.08574 0.03275 0.000001000.00000 67 D12 0.17084 -0.09999 0.000001000.00000 68 D13 -0.10272 0.00481 0.000001000.00000 69 D14 -0.00713 -0.10522 0.000001000.00000 70 D15 -0.19579 0.17083 0.000001000.00000 71 D16 -0.10021 0.06081 0.000001000.00000 72 D17 -0.11290 0.05425 0.000001000.00000 73 D18 -0.13094 0.05378 0.000001000.00000 74 D19 0.15755 -0.05219 0.000001000.00000 75 D20 0.16316 -0.10504 0.000001000.00000 76 D21 0.17039 -0.08566 0.000001000.00000 77 D22 0.14808 -0.06897 0.000001000.00000 78 D23 0.15368 -0.12182 0.000001000.00000 79 D24 0.16091 -0.10244 0.000001000.00000 80 D25 0.16846 -0.05996 0.000001000.00000 81 D26 0.17407 -0.11281 0.000001000.00000 82 D27 0.18130 -0.09343 0.000001000.00000 83 D28 0.07580 -0.02665 0.000001000.00000 84 D29 0.09167 -0.02869 0.000001000.00000 85 D30 0.01139 -0.02528 0.000001000.00000 86 D31 0.00830 0.04640 0.000001000.00000 87 D32 0.00020 0.01783 0.000001000.00000 88 D33 -0.00949 -0.01385 0.000001000.00000 89 D34 -0.01258 0.05783 0.000001000.00000 90 D35 -0.02068 0.02925 0.000001000.00000 91 D36 0.00821 -0.00887 0.000001000.00000 92 D37 0.00512 0.06280 0.000001000.00000 93 D38 -0.00298 0.03423 0.000001000.00000 94 D39 -0.09598 0.04663 0.000001000.00000 95 D40 -0.14607 0.14132 0.000001000.00000 96 D41 -0.05048 0.03130 0.000001000.00000 97 D42 -0.05263 -0.08988 0.000001000.00000 98 D43 -0.14570 0.07615 0.000001000.00000 RFO step: Lambda0=3.421854546D-03 Lambda=-3.78618338D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.02952961 RMS(Int)= 0.00072893 Iteration 2 RMS(Cart)= 0.00063926 RMS(Int)= 0.00025850 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00025850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59151 -0.00406 0.00000 0.00748 0.00754 2.59905 R2 4.07157 0.00500 0.00000 -0.03996 -0.04019 4.03138 R3 2.07749 -0.00079 0.00000 0.00042 0.00044 2.07792 R4 2.07255 -0.00021 0.00000 0.00135 0.00138 2.07392 R5 4.59578 0.00256 0.00000 -0.03388 -0.03366 4.56212 R6 4.37010 0.00515 0.00000 0.01703 0.01707 4.38717 R7 2.66423 0.00093 0.00000 -0.01449 -0.01427 2.64996 R8 2.08230 -0.00016 0.00000 -0.00019 -0.00019 2.08211 R9 2.59719 -0.00541 0.00000 0.00687 0.00703 2.60422 R10 2.08233 -0.00026 0.00000 -0.00020 -0.00020 2.08213 R11 3.98719 0.00720 0.00000 -0.02822 -0.02833 3.95886 R12 2.07624 -0.00025 0.00000 0.00100 0.00100 2.07724 R13 2.07862 -0.00110 0.00000 0.00091 0.00088 2.07950 R14 4.51027 0.00357 0.00000 -0.00903 -0.00893 4.50134 R15 4.36686 0.00609 0.00000 0.01027 0.01035 4.37721 R16 2.59018 -0.00527 0.00000 0.00829 0.00826 2.59844 R17 5.18694 0.00260 0.00000 0.06936 0.06926 5.25620 R18 4.17147 0.00613 0.00000 0.01936 0.01950 4.19097 R19 2.07274 -0.00052 0.00000 0.00063 0.00058 2.07332 R20 2.07967 -0.00045 0.00000 0.00137 0.00133 2.08099 R21 4.20637 0.00532 0.00000 0.01404 0.01401 4.22038 R22 5.02402 0.00155 0.00000 -0.07842 -0.07847 4.94556 R23 5.28459 0.00241 0.00000 -0.00282 -0.00303 5.28157 R24 2.07055 0.00008 0.00000 0.00078 0.00068 2.07123 R25 2.07696 -0.00002 0.00000 0.00119 0.00118 2.07814 A1 2.13543 -0.00056 0.00000 -0.00036 -0.00172 2.13371 A2 2.09902 0.00076 0.00000 -0.00730 -0.00699 2.09203 A3 2.01735 -0.00013 0.00000 -0.00354 -0.00352 2.01383 A4 2.11971 0.00040 0.00000 -0.00220 -0.00271 2.11700 A5 2.09766 -0.00057 0.00000 -0.00124 -0.00100 2.09666 A6 2.05547 0.00009 0.00000 0.00232 0.00254 2.05801 A7 2.12142 0.00027 0.00000 -0.00278 -0.00317 2.11825 A8 2.05446 0.00026 0.00000 0.00266 0.00286 2.05732 A9 2.09676 -0.00062 0.00000 -0.00100 -0.00083 2.09594 A10 2.09270 0.00040 0.00000 -0.00544 -0.00526 2.08744 A11 2.13127 -0.00031 0.00000 -0.00142 -0.00228 2.12899 A12 2.01372 0.00004 0.00000 -0.00461 -0.00466 2.00906 A13 2.14000 -0.00058 0.00000 -0.00230 -0.00243 2.13757 A14 2.08332 0.00123 0.00000 -0.00219 -0.00203 2.08129 A15 1.99662 0.00010 0.00000 -0.00363 -0.00384 1.99277 A16 2.13977 -0.00073 0.00000 -0.00131 -0.00149 2.13828 A17 2.09847 0.00079 0.00000 -0.00655 -0.00664 2.09182 A18 2.00458 0.00016 0.00000 -0.00195 -0.00219 2.00239 A19 1.72650 0.00069 0.00000 0.04186 0.04156 1.76806 A20 1.38049 0.00060 0.00000 0.02474 0.02492 1.40541 A21 1.83257 -0.00179 0.00000 -0.02626 -0.02604 1.80652 A22 1.74915 0.00065 0.00000 0.02949 0.02923 1.77838 A23 1.83739 -0.00132 0.00000 -0.01704 -0.01696 1.82043 A24 1.40001 0.00012 0.00000 0.02229 0.02249 1.42250 A25 1.94083 -0.00047 0.00000 -0.00465 -0.00506 1.93577 A26 1.57979 -0.00141 0.00000 0.00859 0.00873 1.58852 A27 1.50120 -0.00003 0.00000 0.01823 0.01840 1.51960 A28 1.90574 0.00007 0.00000 0.00529 0.00469 1.91043 A29 1.58600 -0.00106 0.00000 0.00078 0.00102 1.58702 A30 1.46454 0.00039 0.00000 0.02692 0.02719 1.49173 D1 -0.41285 -0.00138 0.00000 -0.08542 -0.08536 -0.49821 D2 2.88631 -0.00077 0.00000 -0.07710 -0.07708 2.80923 D3 3.00714 -0.00168 0.00000 -0.03623 -0.03623 2.97090 D4 0.02311 -0.00106 0.00000 -0.02791 -0.02795 -0.00484 D5 0.00335 -0.00007 0.00000 -0.00373 -0.00382 -0.00047 D6 -2.98290 0.00071 0.00000 0.00446 0.00438 -2.97852 D7 2.99105 -0.00072 0.00000 -0.01216 -0.01222 2.97882 D8 0.00479 0.00005 0.00000 -0.00396 -0.00402 0.00077 D9 -3.02593 0.00165 0.00000 0.02577 0.02576 -3.00016 D10 0.44996 0.00117 0.00000 0.06754 0.06744 0.51739 D11 -0.04338 0.00094 0.00000 0.01769 0.01770 -0.02568 D12 -2.85068 0.00046 0.00000 0.05946 0.05937 -2.79131 D13 0.06786 -0.00082 0.00000 -0.03874 -0.03866 0.02919 D14 -2.75669 -0.00170 0.00000 -0.00090 -0.00116 -2.75784 D15 2.81372 0.00149 0.00000 -0.06387 -0.06359 2.75012 D16 -0.01083 0.00061 0.00000 -0.02603 -0.02609 -0.03691 D17 1.03038 -0.00028 0.00000 -0.03020 -0.03025 1.00012 D18 -1.95365 0.00034 0.00000 -0.02189 -0.02197 -1.97562 D19 -0.93498 0.00078 0.00000 0.05276 0.05279 -0.88219 D20 1.24943 -0.00047 0.00000 0.05307 0.05285 1.30229 D21 -3.02828 -0.00020 0.00000 0.05014 0.04986 -2.97842 D22 1.18428 0.00016 0.00000 0.04860 0.04927 1.23355 D23 -2.91449 -0.00109 0.00000 0.04891 0.04934 -2.86516 D24 -0.90902 -0.00082 0.00000 0.04598 0.04634 -0.86268 D25 -3.11255 0.00031 0.00000 0.05249 0.05275 -3.05980 D26 -0.92814 -0.00093 0.00000 0.05280 0.05282 -0.87532 D27 1.07733 -0.00066 0.00000 0.04987 0.04982 1.12716 D28 -1.02996 0.00067 0.00000 0.02315 0.02307 -1.00689 D29 1.95259 -0.00005 0.00000 0.01508 0.01500 1.96759 D30 0.85056 -0.00061 0.00000 0.01717 0.01709 0.86765 D31 -1.34093 0.00085 0.00000 0.01691 0.01705 -1.32389 D32 2.94520 0.00065 0.00000 0.02157 0.02166 2.96686 D33 3.03316 -0.00040 0.00000 0.01765 0.01745 3.05061 D34 0.84167 0.00106 0.00000 0.01739 0.01741 0.85908 D35 -1.15538 0.00085 0.00000 0.02205 0.02202 -1.13336 D36 -1.26363 -0.00024 0.00000 0.01898 0.01852 -1.24511 D37 2.82807 0.00122 0.00000 0.01872 0.01848 2.84654 D38 0.83102 0.00101 0.00000 0.02338 0.02309 0.85410 D39 0.04931 0.00003 0.00000 -0.04091 -0.04085 0.00846 D40 -1.76560 0.00173 0.00000 -0.04519 -0.04489 -1.81049 D41 1.69305 0.00085 0.00000 -0.00735 -0.00739 1.68566 D42 1.88277 -0.00252 0.00000 -0.03446 -0.03462 1.84815 D43 -1.65456 -0.00022 0.00000 -0.05959 -0.05955 -1.71411 Item Value Threshold Converged? Maximum Force 0.007202 0.000450 NO RMS Force 0.001949 0.000300 NO Maximum Displacement 0.133263 0.001800 NO RMS Displacement 0.029357 0.001200 NO Predicted change in Energy=-2.609745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888066 -0.991745 0.332041 2 6 0 -2.324607 -0.698565 -0.887863 3 6 0 -0.937897 -0.766632 -1.084960 4 6 0 -0.085306 -1.129181 -0.064768 5 6 0 -0.525969 0.305693 1.396641 6 6 0 -1.882585 0.396898 1.601574 7 1 0 -2.424524 -1.695270 1.038639 8 1 0 -3.949960 -0.778379 0.508972 9 1 0 -2.938188 -0.254607 -1.688111 10 1 0 -0.531909 -0.371884 -2.030132 11 1 0 1.001116 -1.044841 -0.209272 12 1 0 -0.397698 -1.809337 0.741910 13 1 0 0.039229 1.068190 0.846282 14 1 0 0.083679 -0.295056 2.089535 15 1 0 -2.484163 1.222662 1.204667 16 1 0 -2.349452 -0.155709 2.429831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375357 0.000000 3 C 2.421100 1.402299 0.000000 4 C 2.834044 2.424332 1.378095 0.000000 5 C 2.897623 3.076132 2.734577 2.094937 0.000000 6 C 2.133315 2.755489 3.076313 2.887183 1.375036 7 H 1.099590 2.171362 2.753561 2.647622 2.781462 8 H 1.097474 2.144596 3.407826 3.922727 3.699578 9 H 2.151023 1.101806 2.151075 3.396919 3.955810 10 H 3.393458 2.150642 1.101817 2.153046 3.493124 11 H 3.927031 3.411865 2.145694 1.099230 2.595165 12 H 2.652994 2.757345 2.171751 1.100423 2.217764 13 H 3.616190 3.422923 2.837436 2.382007 1.097153 14 H 3.522134 3.850658 3.368001 2.316321 1.101215 15 H 2.414169 2.845216 3.404501 3.591260 2.170763 16 H 2.321591 3.361905 3.836596 3.506712 2.146035 6 7 8 9 10 6 C 0.000000 7 H 2.233329 0.000000 8 H 2.617076 1.856930 0.000000 9 H 3.515791 3.126423 2.474913 0.000000 10 H 3.950270 3.840663 4.277307 2.433291 0.000000 11 H 3.697770 3.703424 5.009992 4.281302 2.473574 12 H 2.794885 2.051605 3.706170 3.843992 3.125459 13 H 2.171283 3.707262 4.408766 4.127706 3.267073 14 H 2.140818 3.058769 4.359131 4.837761 4.166115 15 H 1.096046 2.923259 2.576182 3.279730 4.100951 16 H 1.099703 2.076367 2.576633 4.160990 4.820940 11 12 13 14 15 11 H 0.000000 12 H 1.856308 0.000000 13 H 2.550356 2.912380 0.000000 14 H 2.586191 2.083474 1.845561 0.000000 15 H 4.391806 3.709514 2.553392 3.111314 0.000000 16 H 4.356802 3.064785 3.116304 2.460761 1.849075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444408 -1.401703 0.491210 2 6 0 1.314026 -0.643648 -0.257606 3 6 0 1.242905 0.756844 -0.260325 4 6 0 0.299209 1.428615 0.486204 5 6 0 -1.488466 0.624661 -0.253147 6 6 0 -1.439411 -0.749417 -0.268251 7 1 0 -0.006868 -1.029082 1.422124 8 1 0 0.412364 -2.490307 0.355703 9 1 0 1.980840 -1.127704 -0.989061 10 1 0 1.857108 1.302434 -0.994551 11 1 0 0.180670 2.514321 0.361714 12 1 0 -0.097338 1.020518 1.428084 13 1 0 -1.404585 1.227179 -1.166209 14 1 0 -1.996639 1.135804 0.579419 15 1 0 -1.286909 -1.323394 -1.189451 16 1 0 -1.874677 -1.321883 0.563719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4297985 3.8367495 2.4245372 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3251937321 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.115064980865 A.U. after 12 cycles Convg = 0.9849D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002807756 -0.003398499 -0.006900460 2 6 -0.001186011 0.000080843 0.002285339 3 6 0.002793492 -0.000555863 0.002040079 4 6 -0.000404469 -0.005862846 -0.009747926 5 6 0.000320946 0.008948090 0.008430465 6 6 0.002919961 0.005383961 0.003573083 7 1 -0.002409042 -0.006879336 -0.003505719 8 1 -0.000537770 0.000025549 0.001011397 9 1 -0.000584464 -0.000134869 0.000315576 10 1 0.000687599 -0.000278066 0.000242660 11 1 -0.000123359 0.000845208 0.001388053 12 1 0.000543478 -0.007077574 -0.004070873 13 1 -0.002127183 0.002301057 -0.001393650 14 1 0.000943035 0.001987585 0.003547606 15 1 0.001371947 0.001812081 -0.001733015 16 1 0.000599596 0.002802678 0.004517384 ------------------------------------------------------------------- Cartesian Forces: Max 0.009747926 RMS 0.003595241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004898986 RMS 0.001361724 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 --- -0.06444 0.00268 0.01571 0.01676 0.02216 Eigenvalues --- 0.02390 0.03901 0.04033 0.04305 0.04561 Eigenvalues --- 0.05033 0.05381 0.05902 0.06120 0.06799 Eigenvalues --- 0.07235 0.07306 0.07702 0.08034 0.08275 Eigenvalues --- 0.09256 0.09344 0.09598 0.11335 0.15565 Eigenvalues --- 0.15693 0.18715 0.19293 0.27838 0.30179 Eigenvalues --- 0.31334 0.32102 0.32149 0.32395 0.33028 Eigenvalues --- 0.33222 0.33875 0.33876 0.33930 0.47739 Eigenvalues --- 0.54459 0.582971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R15 R18 R21 1 0.40887 0.33025 0.29223 0.29138 0.26927 R6 R14 R23 R22 R5 1 0.25847 0.20386 0.19640 0.19311 0.17485 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02002 -0.07740 0.01137 -0.06444 2 R2 -0.25599 0.33025 0.00415 0.00268 3 R3 0.00482 -0.01156 0.00133 0.01571 4 R4 0.01046 -0.00874 -0.00102 0.01676 5 R5 -0.18782 0.17485 0.00053 0.02216 6 R6 -0.17720 0.25847 -0.00003 0.02390 7 R7 -0.03155 0.09486 -0.00078 0.03901 8 R8 -0.00015 0.00026 -0.00094 0.04033 9 R9 0.02309 -0.09572 0.00000 0.04305 10 R10 -0.00015 -0.00020 0.00013 0.04561 11 R11 -0.27246 0.40887 0.00072 0.05033 12 R12 0.00278 -0.00511 0.00098 0.05381 13 R13 0.00368 -0.01552 0.00099 0.05902 14 R14 -0.19998 0.20386 -0.00149 0.06120 15 R15 -0.17540 0.29223 0.00009 0.06799 16 R16 0.01555 -0.10334 0.00037 0.07235 17 R17 0.07599 0.16461 -0.00050 0.07306 18 R18 -0.13204 0.29138 -0.00014 0.07702 19 R19 0.00914 -0.00011 0.00004 0.08034 20 R20 0.00264 -0.01495 -0.00033 0.08275 21 R21 -0.13949 0.26927 -0.00093 0.09256 22 R22 -0.23983 0.19311 -0.00012 0.09344 23 R23 -0.07242 0.19640 0.00167 0.09598 24 R24 0.00244 0.00475 -0.00115 0.11335 25 R25 0.00454 -0.00626 0.00042 0.15565 26 A1 -0.00946 -0.02147 -0.00003 0.15693 27 A2 -0.02882 0.04285 0.00036 0.18715 28 A3 0.01067 0.00920 -0.00226 0.19293 29 A4 0.02351 0.02210 0.00050 0.27838 30 A5 -0.01575 -0.01303 -0.00007 0.30179 31 A6 -0.00506 -0.00934 -0.00015 0.31334 32 A7 0.02688 0.01139 0.00048 0.32102 33 A8 -0.00964 -0.00110 -0.00030 0.32149 34 A9 -0.01474 -0.01090 -0.00077 0.32395 35 A10 -0.02931 0.04298 0.00007 0.33028 36 A11 -0.00376 -0.01518 0.00039 0.33222 37 A12 0.00577 0.00934 -0.00004 0.33875 38 A13 -0.01568 -0.02345 -0.00022 0.33876 39 A14 -0.02785 0.05912 0.00008 0.33930 40 A15 0.00977 0.02185 -0.00242 0.47739 41 A16 -0.01441 -0.02170 -0.00073 0.54459 42 A17 -0.02359 0.03956 -0.00267 0.58297 43 A18 0.00960 0.01136 0.000001000.00000 44 A19 0.05476 -0.03206 0.000001000.00000 45 A20 0.04223 -0.00794 0.000001000.00000 46 A21 -0.00759 -0.06273 0.000001000.00000 47 A22 0.02364 -0.02699 0.000001000.00000 48 A23 0.00321 -0.05160 0.000001000.00000 49 A24 0.05356 -0.03054 0.000001000.00000 50 A25 0.03290 -0.01891 0.000001000.00000 51 A26 0.02058 -0.08722 0.000001000.00000 52 A27 0.03366 -0.03256 0.000001000.00000 53 A28 0.03952 -0.00058 0.000001000.00000 54 A29 0.02138 -0.06647 0.000001000.00000 55 A30 0.02450 -0.01583 0.000001000.00000 56 D1 -0.19903 0.07219 0.000001000.00000 57 D2 -0.21786 0.07505 0.000001000.00000 58 D3 -0.10019 -0.04128 0.000001000.00000 59 D4 -0.11901 -0.03842 0.000001000.00000 60 D5 0.00350 -0.00299 0.000001000.00000 61 D6 -0.01232 0.00237 0.000001000.00000 62 D7 0.02086 -0.00622 0.000001000.00000 63 D8 0.00504 -0.00086 0.000001000.00000 64 D9 0.07073 0.04770 0.000001000.00000 65 D10 0.15521 -0.07099 0.000001000.00000 66 D11 0.08748 0.04319 0.000001000.00000 67 D12 0.17196 -0.07551 0.000001000.00000 68 D13 -0.10406 -0.01641 0.000001000.00000 69 D14 -0.00987 -0.11778 0.000001000.00000 70 D15 -0.19649 0.15051 0.000001000.00000 71 D16 -0.10230 0.04915 0.000001000.00000 72 D17 -0.11629 0.03959 0.000001000.00000 73 D18 -0.13511 0.04245 0.000001000.00000 74 D19 0.16030 -0.02601 0.000001000.00000 75 D20 0.16464 -0.07939 0.000001000.00000 76 D21 0.17211 -0.06240 0.000001000.00000 77 D22 0.15217 -0.04664 0.000001000.00000 78 D23 0.15651 -0.10003 0.000001000.00000 79 D24 0.16398 -0.08303 0.000001000.00000 80 D25 0.17171 -0.03390 0.000001000.00000 81 D26 0.17605 -0.08729 0.000001000.00000 82 D27 0.18352 -0.07029 0.000001000.00000 83 D28 0.07746 -0.01519 0.000001000.00000 84 D29 0.09421 -0.01970 0.000001000.00000 85 D30 0.00873 -0.01746 0.000001000.00000 86 D31 0.00652 0.05623 0.000001000.00000 87 D32 -0.00216 0.03003 0.000001000.00000 88 D33 -0.01184 -0.00421 0.000001000.00000 89 D34 -0.01406 0.06948 0.000001000.00000 90 D35 -0.02273 0.04328 0.000001000.00000 91 D36 0.00535 0.00155 0.000001000.00000 92 D37 0.00314 0.07524 0.000001000.00000 93 D38 -0.00554 0.04904 0.000001000.00000 94 D39 -0.09768 0.02817 0.000001000.00000 95 D40 -0.14736 0.12625 0.000001000.00000 96 D41 -0.05317 0.02488 0.000001000.00000 97 D42 -0.05438 -0.11450 0.000001000.00000 98 D43 -0.14681 0.05243 0.000001000.00000 RFO step: Lambda0=1.948827700D-03 Lambda=-3.27292436D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.02593424 RMS(Int)= 0.00064015 Iteration 2 RMS(Cart)= 0.00053528 RMS(Int)= 0.00024548 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00024548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59905 -0.00200 0.00000 0.00954 0.00965 2.60870 R2 4.03138 0.00222 0.00000 -0.04865 -0.04881 3.98257 R3 2.07792 -0.00060 0.00000 0.00045 0.00049 2.07841 R4 2.07392 0.00009 0.00000 0.00178 0.00179 2.07572 R5 4.56212 0.00127 0.00000 -0.03523 -0.03502 4.52710 R6 4.38717 0.00364 0.00000 0.02616 0.02612 4.41329 R7 2.64996 0.00185 0.00000 -0.00465 -0.00444 2.64552 R8 2.08211 0.00004 0.00000 0.00027 0.00027 2.08238 R9 2.60422 -0.00318 0.00000 0.00784 0.00795 2.61217 R10 2.08213 -0.00005 0.00000 0.00016 0.00016 2.08229 R11 3.95886 0.00359 0.00000 -0.03663 -0.03671 3.92215 R12 2.07724 -0.00024 0.00000 0.00073 0.00073 2.07797 R13 2.07950 -0.00083 0.00000 0.00066 0.00066 2.08015 R14 4.50134 0.00215 0.00000 -0.00244 -0.00236 4.49898 R15 4.37721 0.00402 0.00000 0.00964 0.00967 4.38688 R16 2.59844 -0.00298 0.00000 0.01045 0.01033 2.60877 R17 5.25620 0.00309 0.00000 0.07907 0.07905 5.33525 R18 4.19097 0.00490 0.00000 0.03367 0.03373 4.22470 R19 2.07332 0.00018 0.00000 0.00155 0.00151 2.07482 R20 2.08099 -0.00006 0.00000 0.00166 0.00165 2.08264 R21 4.22038 0.00434 0.00000 0.02867 0.02859 4.24897 R22 4.94556 0.00098 0.00000 -0.07774 -0.07776 4.86779 R23 5.28157 0.00285 0.00000 0.00064 0.00053 5.28209 R24 2.07123 0.00064 0.00000 0.00205 0.00195 2.07317 R25 2.07814 0.00028 0.00000 0.00166 0.00167 2.07981 A1 2.13371 -0.00083 0.00000 -0.00661 -0.00793 2.12577 A2 2.09203 0.00080 0.00000 -0.00363 -0.00354 2.08849 A3 2.01383 0.00013 0.00000 -0.00419 -0.00420 2.00963 A4 2.11700 0.00049 0.00000 -0.00398 -0.00426 2.11274 A5 2.09666 -0.00092 0.00000 -0.00238 -0.00224 2.09442 A6 2.05801 0.00039 0.00000 0.00549 0.00562 2.06363 A7 2.11825 0.00038 0.00000 -0.00598 -0.00626 2.11199 A8 2.05732 0.00053 0.00000 0.00680 0.00695 2.06427 A9 2.09594 -0.00096 0.00000 -0.00169 -0.00158 2.09436 A10 2.08744 0.00053 0.00000 -0.00098 -0.00087 2.08657 A11 2.12899 -0.00054 0.00000 -0.00750 -0.00833 2.12065 A12 2.00906 0.00023 0.00000 -0.00470 -0.00473 2.00433 A13 2.13757 -0.00090 0.00000 -0.00838 -0.00857 2.12901 A14 2.08129 0.00040 0.00000 -0.00276 -0.00269 2.07859 A15 1.99277 0.00064 0.00000 -0.00142 -0.00183 1.99095 A16 2.13828 -0.00086 0.00000 -0.00737 -0.00759 2.13069 A17 2.09182 0.00009 0.00000 -0.00665 -0.00700 2.08482 A18 2.00239 0.00056 0.00000 -0.00067 -0.00114 2.00125 A19 1.76806 -0.00104 0.00000 0.02923 0.02913 1.79719 A20 1.40541 0.00132 0.00000 0.03629 0.03655 1.44196 A21 1.80652 -0.00068 0.00000 -0.02093 -0.02082 1.78571 A22 1.77838 -0.00089 0.00000 0.01771 0.01758 1.79596 A23 1.82043 -0.00076 0.00000 -0.01574 -0.01574 1.80469 A24 1.42250 0.00106 0.00000 0.03364 0.03392 1.45642 A25 1.93577 0.00001 0.00000 -0.00484 -0.00518 1.93059 A26 1.58852 -0.00062 0.00000 0.01609 0.01625 1.60476 A27 1.51960 0.00047 0.00000 0.02190 0.02206 1.54166 A28 1.91043 0.00054 0.00000 0.00537 0.00487 1.91530 A29 1.58702 -0.00055 0.00000 0.00391 0.00411 1.59113 A30 1.49173 0.00082 0.00000 0.03592 0.03624 1.52797 D1 -0.49821 -0.00053 0.00000 -0.08030 -0.08014 -0.57834 D2 2.80923 -0.00031 0.00000 -0.07464 -0.07455 2.73469 D3 2.97090 -0.00093 0.00000 -0.02693 -0.02690 2.94400 D4 -0.00484 -0.00072 0.00000 -0.02127 -0.02132 -0.02615 D5 -0.00047 -0.00006 0.00000 -0.00581 -0.00587 -0.00634 D6 -2.97852 0.00039 0.00000 0.00037 0.00028 -2.97825 D7 2.97882 -0.00039 0.00000 -0.01205 -0.01207 2.96675 D8 0.00077 0.00007 0.00000 -0.00587 -0.00592 -0.00515 D9 -3.00016 0.00125 0.00000 0.02137 0.02132 -2.97884 D10 0.51739 0.00054 0.00000 0.06360 0.06341 0.58081 D11 -0.02568 0.00092 0.00000 0.01583 0.01584 -0.00984 D12 -2.79131 0.00022 0.00000 0.05806 0.05794 -2.73337 D13 0.02919 -0.00044 0.00000 -0.03530 -0.03522 -0.00603 D14 -2.75784 0.00017 0.00000 0.01449 0.01425 -2.74359 D15 2.75012 0.00009 0.00000 -0.07079 -0.07053 2.67959 D16 -0.03691 0.00070 0.00000 -0.02100 -0.02106 -0.05797 D17 1.00012 0.00028 0.00000 -0.01998 -0.01999 0.98013 D18 -1.97562 0.00049 0.00000 -0.01431 -0.01440 -1.99002 D19 -0.88219 0.00013 0.00000 0.04585 0.04585 -0.83634 D20 1.30229 -0.00092 0.00000 0.04097 0.04070 1.34298 D21 -2.97842 -0.00033 0.00000 0.03931 0.03903 -2.93940 D22 1.23355 -0.00047 0.00000 0.04174 0.04238 1.27593 D23 -2.86516 -0.00151 0.00000 0.03686 0.03722 -2.82793 D24 -0.86268 -0.00092 0.00000 0.03520 0.03555 -0.82713 D25 -3.05980 -0.00003 0.00000 0.04585 0.04606 -3.01374 D26 -0.87532 -0.00107 0.00000 0.04097 0.04091 -0.83441 D27 1.12716 -0.00048 0.00000 0.03931 0.03924 1.16639 D28 -1.00689 -0.00008 0.00000 0.01394 0.01384 -0.99305 D29 1.96759 -0.00041 0.00000 0.00840 0.00836 1.97595 D30 0.86765 0.00001 0.00000 0.02799 0.02790 0.89555 D31 -1.32389 0.00130 0.00000 0.03096 0.03112 -1.29276 D32 2.96686 0.00064 0.00000 0.03324 0.03325 3.00011 D33 3.05061 -0.00014 0.00000 0.02816 0.02799 3.07860 D34 0.85908 0.00115 0.00000 0.03113 0.03121 0.89029 D35 -1.13336 0.00048 0.00000 0.03341 0.03334 -1.10002 D36 -1.24511 0.00035 0.00000 0.03126 0.03082 -1.21429 D37 2.84654 0.00165 0.00000 0.03423 0.03404 2.88059 D38 0.85410 0.00098 0.00000 0.03650 0.03617 0.89027 D39 0.00846 0.00011 0.00000 -0.04276 -0.04278 -0.03431 D40 -1.81049 0.00087 0.00000 -0.04798 -0.04771 -1.85820 D41 1.68566 0.00148 0.00000 0.00181 0.00176 1.68742 D42 1.84815 -0.00121 0.00000 -0.03008 -0.03029 1.81786 D43 -1.71411 -0.00068 0.00000 -0.06558 -0.06560 -1.77971 Item Value Threshold Converged? Maximum Force 0.004899 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.105528 0.001800 NO RMS Displacement 0.025935 0.001200 NO Predicted change in Energy=-5.626093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884516 -0.968820 0.330001 2 6 0 -2.320036 -0.700327 -0.900833 3 6 0 -0.935618 -0.779585 -1.093092 4 6 0 -0.090815 -1.122009 -0.053952 5 6 0 -0.525130 0.307593 1.386657 6 6 0 -1.885613 0.373396 1.611463 7 1 0 -2.456702 -1.717333 1.012914 8 1 0 -3.939830 -0.722536 0.509413 9 1 0 -2.933973 -0.264023 -1.705204 10 1 0 -0.518317 -0.407038 -2.042438 11 1 0 0.996841 -1.028550 -0.185962 12 1 0 -0.402335 -1.826587 0.732317 13 1 0 0.010446 1.086818 0.828569 14 1 0 0.107738 -0.256418 2.090904 15 1 0 -2.496361 1.209392 1.248595 16 1 0 -2.322078 -0.181732 2.455634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380464 0.000000 3 C 2.420580 1.399949 0.000000 4 C 2.824120 2.421663 1.382302 0.000000 5 C 2.883133 3.077369 2.738542 2.075512 0.000000 6 C 2.107485 2.766448 3.089737 2.868998 1.380501 7 H 1.099849 2.171499 2.761943 2.662712 2.823292 8 H 1.098423 2.147795 3.405373 3.910483 3.672996 9 H 2.154354 1.101949 2.152651 3.397987 3.960918 10 H 3.397493 2.153014 1.101902 2.155925 3.502775 11 H 3.915956 3.408877 2.149248 1.099616 2.564138 12 H 2.656849 2.759206 2.170881 1.100770 2.235613 13 H 3.585390 3.408205 2.841000 2.380759 1.097950 14 H 3.544274 3.878354 3.391184 2.321439 1.102087 15 H 2.395639 2.880653 3.446077 3.594261 2.172108 16 H 2.335414 3.396295 3.856574 3.487217 2.147365 6 7 8 9 10 6 C 0.000000 7 H 2.248455 0.000000 8 H 2.575925 1.855480 0.000000 9 H 3.536331 3.118984 2.475179 0.000000 10 H 3.978639 3.848295 4.279980 2.443271 0.000000 11 H 3.674878 3.720038 4.994788 4.282977 2.475577 12 H 2.795164 2.076318 3.712478 3.846077 3.118947 13 H 2.171850 3.739527 4.356639 4.112709 3.279310 14 H 2.144757 3.142083 4.370491 4.864411 4.183198 15 H 1.097075 2.936467 2.522368 3.329773 4.166102 16 H 1.100588 2.111311 2.587928 4.206395 4.851491 11 12 13 14 15 11 H 0.000000 12 H 1.854128 0.000000 13 H 2.545001 2.944075 0.000000 14 H 2.563358 2.138075 1.845870 0.000000 15 H 4.389624 3.724065 2.544706 3.104741 0.000000 16 H 4.325546 3.059540 3.114037 2.458173 1.850012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400900 -1.408970 0.473076 2 6 0 1.310392 -0.667575 -0.254137 3 6 0 1.271603 0.731816 -0.246726 4 6 0 0.316368 1.413865 0.483408 5 6 0 -1.465921 0.659877 -0.266721 6 6 0 -1.455546 -0.720468 -0.248773 7 1 0 -0.000950 -1.053387 1.433151 8 1 0 0.328492 -2.492731 0.309514 9 1 0 1.976202 -1.166864 -0.976424 10 1 0 1.911949 1.275506 -0.959850 11 1 0 0.208133 2.500413 0.353580 12 1 0 -0.066010 1.021905 1.438315 13 1 0 -1.358334 1.230181 -1.198748 14 1 0 -1.994860 1.202263 0.533676 15 1 0 -1.344979 -1.314261 -1.164611 16 1 0 -1.926419 -1.254297 0.590631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4594375 3.8341624 2.4219396 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3081517574 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.114269666649 A.U. after 13 cycles Convg = 0.4343D-08 -V/T = 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000989917 0.000415577 0.001490354 2 6 0.005811056 0.001276157 -0.001214564 3 6 -0.005364297 0.001508258 0.000320272 4 6 0.000766102 -0.001563281 0.000162576 5 6 0.006243246 0.002110839 0.000395037 6 6 -0.004983166 0.000335602 -0.001389826 7 1 -0.001935345 -0.006201559 -0.003230196 8 1 -0.000461642 -0.000508421 0.000397125 9 1 -0.000253161 -0.000188599 0.000443425 10 1 0.000326646 -0.000312228 0.000424486 11 1 -0.000187550 0.000486914 0.000713500 12 1 0.000327244 -0.006551122 -0.003562306 13 1 -0.002168607 0.002587041 -0.000533325 14 1 0.000446648 0.001869704 0.002881508 15 1 0.001620875 0.001934571 -0.001253648 16 1 0.000801868 0.002800548 0.003955583 ------------------------------------------------------------------- Cartesian Forces: Max 0.006551122 RMS 0.002545910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004466391 RMS 0.001178579 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 11 12 13 Eigenvalues --- -0.07365 0.00185 0.01565 0.01677 0.02216 Eigenvalues --- 0.02391 0.03899 0.04040 0.04352 0.04609 Eigenvalues --- 0.05104 0.05360 0.05985 0.06139 0.06819 Eigenvalues --- 0.07228 0.07388 0.07822 0.08049 0.08263 Eigenvalues --- 0.09245 0.09376 0.09611 0.11338 0.15555 Eigenvalues --- 0.15667 0.18722 0.19329 0.27908 0.30285 Eigenvalues --- 0.31162 0.31930 0.31966 0.32251 0.32951 Eigenvalues --- 0.33127 0.33875 0.33876 0.33929 0.47710 Eigenvalues --- 0.54456 0.583711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R15 R18 R21 1 0.41774 0.34896 0.27101 0.24649 0.23002 R6 R22 R14 D15 R5 1 0.22641 0.22392 0.19462 0.18612 0.18548 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02091 -0.08376 0.00154 -0.07365 2 R2 -0.25247 0.34896 0.00599 0.00185 3 R3 0.00399 -0.01268 0.00115 0.01565 4 R4 0.01002 -0.01024 -0.00093 0.01677 5 R5 -0.18197 0.18548 0.00042 0.02216 6 R6 -0.17497 0.22641 -0.00001 0.02391 7 R7 -0.03075 0.11317 -0.00049 0.03899 8 R8 -0.00019 0.00118 -0.00092 0.04040 9 R9 0.02290 -0.10085 -0.00014 0.04352 10 R10 -0.00019 0.00085 -0.00003 0.04609 11 R11 -0.26823 0.41774 0.00063 0.05104 12 R12 0.00281 -0.00504 0.00080 0.05360 13 R13 0.00377 -0.01642 -0.00132 0.05985 14 R14 -0.19523 0.19462 -0.00157 0.06139 15 R15 -0.17282 0.27101 0.00003 0.06819 16 R16 0.01507 -0.11190 -0.00138 0.07228 17 R17 0.07772 0.09919 0.00034 0.07388 18 R18 -0.13153 0.24649 0.00004 0.07822 19 R19 0.00873 -0.00316 0.00007 0.08049 20 R20 0.00276 -0.01624 -0.00058 0.08263 21 R21 -0.13986 0.23002 -0.00174 0.09245 22 R22 -0.23170 0.22392 0.00067 0.09376 23 R23 -0.06910 0.17449 0.00312 0.09611 24 R24 0.00235 0.00181 -0.00214 0.11338 25 R25 0.00433 -0.00802 -0.00115 0.15555 26 A1 -0.01343 -0.01443 0.00002 0.15667 27 A2 -0.02941 0.04514 0.00196 0.18722 28 A3 0.01081 0.01344 -0.00550 0.19329 29 A4 0.02367 0.02106 -0.00512 0.27908 30 A5 -0.01541 -0.01085 0.00109 0.30285 31 A6 -0.00531 -0.01051 -0.00018 0.31162 32 A7 0.02603 0.01234 -0.00078 0.31930 33 A8 -0.00942 -0.00331 -0.00027 0.31966 34 A9 -0.01387 -0.00965 -0.00195 0.32251 35 A10 -0.02941 0.04131 0.00054 0.32951 36 A11 -0.00672 -0.00794 0.00040 0.33127 37 A12 0.00571 0.01369 -0.00006 0.33875 38 A13 -0.01667 -0.01051 -0.00036 0.33876 39 A14 -0.02856 0.05919 -0.00040 0.33929 40 A15 0.00875 0.02048 0.00014 0.47710 41 A16 -0.01546 -0.01120 0.00030 0.54456 42 A17 -0.02511 0.04407 0.00089 0.58371 43 A18 0.00851 0.01068 0.000001000.00000 44 A19 0.05329 -0.03674 0.000001000.00000 45 A20 0.04112 -0.03647 0.000001000.00000 46 A21 -0.00494 -0.05253 0.000001000.00000 47 A22 0.02298 -0.02539 0.000001000.00000 48 A23 0.00486 -0.03972 0.000001000.00000 49 A24 0.05262 -0.05812 0.000001000.00000 50 A25 0.03214 -0.01292 0.000001000.00000 51 A26 0.02131 -0.09656 0.000001000.00000 52 A27 0.03334 -0.04804 0.000001000.00000 53 A28 0.03763 -0.00202 0.000001000.00000 54 A29 0.02268 -0.06889 0.000001000.00000 55 A30 0.02447 -0.04158 0.000001000.00000 56 D1 -0.19893 0.11073 0.000001000.00000 57 D2 -0.21864 0.11381 0.000001000.00000 58 D3 -0.10231 -0.02869 0.000001000.00000 59 D4 -0.12202 -0.02561 0.000001000.00000 60 D5 0.00367 0.00037 0.000001000.00000 61 D6 -0.01326 0.00544 0.000001000.00000 62 D7 0.02200 -0.00277 0.000001000.00000 63 D8 0.00507 0.00230 0.000001000.00000 64 D9 0.07121 0.03426 0.000001000.00000 65 D10 0.15461 -0.10007 0.000001000.00000 66 D11 0.08895 0.02976 0.000001000.00000 67 D12 0.17234 -0.10456 0.000001000.00000 68 D13 -0.10525 0.00441 0.000001000.00000 69 D14 -0.01381 -0.12501 0.000001000.00000 70 D15 -0.19597 0.18612 0.000001000.00000 71 D16 -0.10453 0.05670 0.000001000.00000 72 D17 -0.11980 0.04117 0.000001000.00000 73 D18 -0.13950 0.04425 0.000001000.00000 74 D19 0.16248 -0.04435 0.000001000.00000 75 D20 0.16609 -0.08830 0.000001000.00000 76 D21 0.17382 -0.07512 0.000001000.00000 77 D22 0.15588 -0.06565 0.000001000.00000 78 D23 0.15949 -0.10960 0.000001000.00000 79 D24 0.16721 -0.09642 0.000001000.00000 80 D25 0.17462 -0.05618 0.000001000.00000 81 D26 0.17823 -0.10013 0.000001000.00000 82 D27 0.18595 -0.08694 0.000001000.00000 83 D28 0.07915 -0.01317 0.000001000.00000 84 D29 0.09689 -0.01767 0.000001000.00000 85 D30 0.00524 -0.03370 0.000001000.00000 86 D31 0.00350 0.02887 0.000001000.00000 87 D32 -0.00570 0.00792 0.000001000.00000 88 D33 -0.01518 -0.01662 0.000001000.00000 89 D34 -0.01691 0.04594 0.000001000.00000 90 D35 -0.02611 0.02500 0.000001000.00000 91 D36 0.00163 -0.01395 0.000001000.00000 92 D37 -0.00010 0.04861 0.000001000.00000 93 D38 -0.00931 0.02767 0.000001000.00000 94 D39 -0.09903 0.05010 0.000001000.00000 95 D40 -0.14802 0.14676 0.000001000.00000 96 D41 -0.05658 0.01734 0.000001000.00000 97 D42 -0.05626 -0.09225 0.000001000.00000 98 D43 -0.14698 0.08946 0.000001000.00000 RFO step: Lambda0=3.231316106D-05 Lambda=-5.54808865D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.02407992 RMS(Int)= 0.00059453 Iteration 2 RMS(Cart)= 0.00050758 RMS(Int)= 0.00019109 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00019109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60870 0.00089 0.00000 0.00517 0.00515 2.61385 R2 3.98257 -0.00138 0.00000 -0.02304 -0.02298 3.95959 R3 2.07841 -0.00008 0.00000 0.00080 0.00086 2.07927 R4 2.07572 0.00048 0.00000 0.00143 0.00144 2.07716 R5 4.52710 -0.00007 0.00000 -0.01430 -0.01407 4.51303 R6 4.41329 0.00180 0.00000 0.05593 0.05572 4.46902 R7 2.64552 -0.00447 0.00000 -0.01515 -0.01505 2.63047 R8 2.08238 -0.00026 0.00000 -0.00083 -0.00083 2.08155 R9 2.61217 0.00049 0.00000 0.00259 0.00271 2.61489 R10 2.08229 -0.00035 0.00000 -0.00103 -0.00103 2.08126 R11 3.92215 -0.00119 0.00000 -0.00477 -0.00474 3.91741 R12 2.07797 -0.00023 0.00000 -0.00007 -0.00007 2.07791 R13 2.08015 -0.00011 0.00000 0.00083 0.00086 2.08101 R14 4.49898 0.00051 0.00000 0.02031 0.02026 4.51924 R15 4.38688 0.00165 0.00000 0.03987 0.03993 4.42681 R16 2.60877 0.00093 0.00000 0.00714 0.00701 2.61578 R17 5.33525 0.00331 0.00000 0.10518 0.10524 5.44049 R18 4.22470 0.00337 0.00000 0.07964 0.07958 4.30427 R19 2.07482 0.00080 0.00000 0.00301 0.00303 2.07786 R20 2.08264 0.00040 0.00000 0.00051 0.00048 2.08312 R21 4.24897 0.00293 0.00000 0.07253 0.07237 4.32134 R22 4.86779 -0.00014 0.00000 -0.05062 -0.05064 4.81716 R23 5.28209 0.00284 0.00000 0.03205 0.03203 5.31412 R24 2.07317 0.00102 0.00000 0.00363 0.00352 2.07669 R25 2.07981 0.00053 0.00000 0.00142 0.00152 2.08133 A1 2.12577 -0.00087 0.00000 -0.01177 -0.01284 2.11294 A2 2.08849 0.00038 0.00000 0.00009 0.00008 2.08857 A3 2.00963 0.00033 0.00000 -0.00407 -0.00408 2.00555 A4 2.11274 0.00089 0.00000 -0.00192 -0.00213 2.11061 A5 2.09442 -0.00094 0.00000 -0.00174 -0.00163 2.09279 A6 2.06363 0.00010 0.00000 0.00377 0.00388 2.06752 A7 2.11199 0.00085 0.00000 -0.00419 -0.00425 2.10774 A8 2.06427 0.00010 0.00000 0.00528 0.00532 2.06959 A9 2.09436 -0.00092 0.00000 -0.00094 -0.00091 2.09345 A10 2.08657 0.00045 0.00000 0.00396 0.00391 2.09047 A11 2.12065 -0.00070 0.00000 -0.01034 -0.01082 2.10983 A12 2.00433 0.00027 0.00000 -0.00443 -0.00430 2.00002 A13 2.12901 -0.00135 0.00000 -0.01747 -0.01752 2.11149 A14 2.07859 -0.00019 0.00000 0.00348 0.00355 2.08214 A15 1.99095 0.00096 0.00000 0.00434 0.00403 1.99498 A16 2.13069 -0.00110 0.00000 -0.01602 -0.01620 2.11449 A17 2.08482 -0.00044 0.00000 -0.00262 -0.00308 2.08174 A18 2.00125 0.00080 0.00000 0.00202 0.00156 2.00280 A19 1.79719 -0.00207 0.00000 0.01331 0.01335 1.81054 A20 1.44196 0.00216 0.00000 0.04782 0.04811 1.49007 A21 1.78571 0.00050 0.00000 -0.01840 -0.01838 1.76733 A22 1.79596 -0.00181 0.00000 0.00335 0.00323 1.79919 A23 1.80469 -0.00043 0.00000 -0.01997 -0.01992 1.78476 A24 1.45642 0.00232 0.00000 0.04351 0.04379 1.50021 A25 1.93059 -0.00031 0.00000 -0.01031 -0.01057 1.92002 A26 1.60476 0.00065 0.00000 0.01276 0.01273 1.61750 A27 1.54166 0.00135 0.00000 0.02356 0.02369 1.56536 A28 1.91530 0.00034 0.00000 0.00338 0.00306 1.91837 A29 1.59113 0.00037 0.00000 0.00245 0.00256 1.59369 A30 1.52797 0.00149 0.00000 0.04034 0.04052 1.56848 D1 -0.57834 -0.00012 0.00000 -0.06728 -0.06711 -0.64545 D2 2.73469 -0.00046 0.00000 -0.06844 -0.06831 2.66637 D3 2.94400 0.00032 0.00000 -0.01789 -0.01787 2.92613 D4 -0.02615 -0.00002 0.00000 -0.01905 -0.01907 -0.04523 D5 -0.00634 0.00001 0.00000 -0.00464 -0.00466 -0.01101 D6 -2.97825 -0.00012 0.00000 -0.00558 -0.00563 -2.98387 D7 2.96675 0.00024 0.00000 -0.00402 -0.00399 2.96276 D8 -0.00515 0.00011 0.00000 -0.00496 -0.00495 -0.01010 D9 -2.97884 0.00042 0.00000 0.01917 0.01918 -2.95966 D10 0.58081 0.00032 0.00000 0.05020 0.05010 0.63091 D11 -0.00984 0.00066 0.00000 0.02071 0.02075 0.01091 D12 -2.73337 0.00055 0.00000 0.05175 0.05167 -2.68170 D13 -0.00603 -0.00020 0.00000 -0.03482 -0.03467 -0.04070 D14 -2.74359 0.00179 0.00000 0.01298 0.01296 -2.73064 D15 2.67959 -0.00143 0.00000 -0.05812 -0.05793 2.62167 D16 -0.05797 0.00057 0.00000 -0.01032 -0.01030 -0.06827 D17 0.98013 0.00099 0.00000 -0.00443 -0.00443 0.97570 D18 -1.99002 0.00065 0.00000 -0.00558 -0.00564 -1.99566 D19 -0.83634 -0.00027 0.00000 0.03203 0.03207 -0.80427 D20 1.34298 -0.00122 0.00000 0.01649 0.01629 1.35927 D21 -2.93940 -0.00043 0.00000 0.01852 0.01835 -2.92105 D22 1.27593 -0.00072 0.00000 0.02892 0.02942 1.30535 D23 -2.82793 -0.00167 0.00000 0.01337 0.01363 -2.81430 D24 -0.82713 -0.00088 0.00000 0.01541 0.01569 -0.81143 D25 -3.01374 -0.00002 0.00000 0.03421 0.03436 -2.97937 D26 -0.83441 -0.00097 0.00000 0.01866 0.01858 -0.81584 D27 1.16639 -0.00018 0.00000 0.02070 0.02064 1.18703 D28 -0.99305 -0.00119 0.00000 -0.00148 -0.00152 -0.99457 D29 1.97595 -0.00095 0.00000 0.00007 0.00005 1.97600 D30 0.89555 0.00020 0.00000 0.03171 0.03175 0.92730 D31 -1.29276 0.00148 0.00000 0.04812 0.04833 -1.24443 D32 3.00011 0.00050 0.00000 0.04343 0.04344 3.04355 D33 3.07860 -0.00031 0.00000 0.02872 0.02874 3.10734 D34 0.89029 0.00097 0.00000 0.04514 0.04532 0.93561 D35 -1.10002 0.00000 0.00000 0.04044 0.04043 -1.05959 D36 -1.21429 0.00046 0.00000 0.03369 0.03342 -1.18087 D37 2.88059 0.00174 0.00000 0.05010 0.05001 2.93059 D38 0.89027 0.00076 0.00000 0.04540 0.04512 0.93539 D39 -0.03431 0.00011 0.00000 -0.03660 -0.03658 -0.07090 D40 -1.85820 -0.00004 0.00000 -0.03373 -0.03352 -1.89172 D41 1.68742 0.00196 0.00000 0.01408 0.01411 1.70153 D42 1.81786 -0.00005 0.00000 -0.03769 -0.03774 1.78012 D43 -1.77971 -0.00128 0.00000 -0.06099 -0.06099 -1.84070 Item Value Threshold Converged? Maximum Force 0.004466 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.092586 0.001800 NO RMS Displacement 0.024157 0.001200 NO Predicted change in Energy=-1.906009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879559 -0.958548 0.327145 2 6 0 -2.311871 -0.696680 -0.906700 3 6 0 -0.935490 -0.785912 -1.094420 4 6 0 -0.098815 -1.126744 -0.046308 5 6 0 -0.523891 0.314833 1.381453 6 6 0 -1.886575 0.356899 1.620962 7 1 0 -2.484503 -1.754117 0.976502 8 1 0 -3.929203 -0.689193 0.511268 9 1 0 -2.924160 -0.259744 -1.711378 10 1 0 -0.508796 -0.425789 -2.043751 11 1 0 0.990070 -1.026738 -0.162099 12 1 0 -0.413559 -1.859754 0.712856 13 1 0 -0.025981 1.107209 0.804174 14 1 0 0.133491 -0.207424 2.095773 15 1 0 -2.499005 1.200737 1.273782 16 1 0 -2.298452 -0.186796 2.485725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383191 0.000000 3 C 2.414551 1.391986 0.000000 4 C 2.810746 2.413057 1.383738 0.000000 5 C 2.877888 3.075008 2.740621 2.073002 0.000000 6 C 2.095324 2.771278 3.095784 2.859558 1.384212 7 H 1.100302 2.166662 2.761445 2.670438 2.878983 8 H 1.099184 2.150919 3.398515 3.895409 3.655331 9 H 2.155433 1.101507 2.147626 3.392156 3.956897 10 H 3.394922 2.148801 1.101356 2.156202 3.504394 11 H 3.901030 3.400909 2.152905 1.099581 2.544493 12 H 2.653695 2.753050 2.166055 1.101224 2.277723 13 H 3.554970 3.377336 2.831214 2.391479 1.099556 14 H 3.573612 3.903077 3.413898 2.342568 1.102341 15 H 2.388191 2.896500 3.464063 3.594540 2.167370 16 H 2.364901 3.430555 3.877376 3.483259 2.149446 6 7 8 9 10 6 C 0.000000 7 H 2.286753 0.000000 8 H 2.549129 1.854094 0.000000 9 H 3.544195 3.106629 2.476831 0.000000 10 H 3.992618 3.845751 4.277463 2.443773 0.000000 11 H 3.656343 3.728021 4.976605 4.278988 2.479588 12 H 2.812114 2.090329 3.710876 3.839278 3.108731 13 H 2.166083 3.776402 4.306738 4.073819 3.270149 14 H 2.150482 3.240204 4.387282 4.883274 4.194744 15 H 1.098938 2.969806 2.489725 3.350365 4.196730 16 H 1.101391 2.183774 2.609642 4.244114 4.876079 11 12 13 14 15 11 H 0.000000 12 H 1.851927 0.000000 13 H 2.553385 2.993563 0.000000 14 H 2.550096 2.223042 1.849843 0.000000 15 H 4.381443 3.745707 2.518953 3.096550 0.000000 16 H 4.304747 3.081343 3.109049 2.463094 1.853179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376805 1.410325 0.463505 2 6 0 -1.302328 0.680150 -0.260005 3 6 0 -1.286457 -0.711648 -0.243472 4 6 0 -0.334765 -1.399999 0.488093 5 6 0 1.453818 -0.683324 -0.276555 6 6 0 1.468708 0.699999 -0.229243 7 1 0 -0.034892 1.071876 1.453056 8 1 0 -0.273255 2.489471 0.282043 9 1 0 -1.959803 1.189057 -0.982541 10 1 0 -1.938312 -1.254348 -0.946001 11 1 0 -0.226008 -2.486341 0.357287 12 1 0 0.017202 -1.017795 1.459038 13 1 0 1.319318 -1.215629 -1.229228 14 1 0 2.003324 -1.255202 0.489053 15 1 0 1.384727 1.301079 -1.145385 16 1 0 1.974669 1.204816 0.608746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4846693 3.8223347 2.4250822 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2896430520 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112551047015 A.U. after 17 cycles Convg = 0.4193D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645788 0.002956908 0.010358298 2 6 0.004309740 0.002685249 -0.004473535 3 6 -0.005260440 0.002847925 -0.003488746 4 6 0.003650987 0.001579037 0.009865597 5 6 0.010243291 -0.003441335 -0.006489917 6 6 -0.011150204 -0.003558634 -0.005020371 7 1 -0.001312265 -0.004229656 -0.001906860 8 1 -0.000386415 -0.000817288 -0.000175601 9 1 -0.000590170 0.000127831 0.000153716 10 1 0.000546347 0.000026131 -0.000005774 11 1 -0.000078235 0.000122108 -0.000103003 12 1 0.000350652 -0.004610053 -0.002231335 13 1 -0.001606368 0.001704409 0.000307204 14 1 -0.000096227 0.001298997 0.001581940 15 1 0.001411311 0.001187284 -0.000575555 16 1 0.000613783 0.002121086 0.002203944 ------------------------------------------------------------------- Cartesian Forces: Max 0.011150204 RMS 0.003869904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005537374 RMS 0.001554680 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 12 13 14 Eigenvalues --- -0.08422 0.01012 0.01580 0.01696 0.02216 Eigenvalues --- 0.02392 0.03896 0.04052 0.04399 0.04682 Eigenvalues --- 0.05172 0.05351 0.06049 0.06209 0.06848 Eigenvalues --- 0.07226 0.07508 0.07888 0.08055 0.08259 Eigenvalues --- 0.09175 0.09372 0.09557 0.11312 0.15561 Eigenvalues --- 0.15668 0.18716 0.19425 0.27943 0.30380 Eigenvalues --- 0.31006 0.31689 0.31822 0.32104 0.32879 Eigenvalues --- 0.33026 0.33875 0.33876 0.33932 0.47856 Eigenvalues --- 0.54438 0.585131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 R15 D15 1 0.40905 0.35719 0.25302 0.23282 0.22613 R5 R6 R18 R14 D40 1 0.19171 0.17601 0.17481 0.17279 0.16817 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02165 -0.09232 -0.00684 -0.08422 2 R2 -0.25099 0.35719 0.00386 0.01012 3 R3 0.00313 -0.01437 0.00108 0.01580 4 R4 0.00962 -0.01141 0.00120 0.01696 5 R5 -0.17883 0.19171 0.00036 0.02216 6 R6 -0.17737 0.17601 0.00001 0.02392 7 R7 -0.02881 0.10801 -0.00029 0.03896 8 R8 -0.00014 0.00052 -0.00080 0.04052 9 R9 0.02309 -0.10755 -0.00017 0.04399 10 R10 -0.00011 0.00025 -0.00018 0.04682 11 R11 -0.26713 0.40905 -0.00041 0.05172 12 R12 0.00286 -0.00516 0.00057 0.05351 13 R13 0.00389 -0.01759 -0.00113 0.06049 14 R14 -0.19392 0.17279 -0.00157 0.06209 15 R15 -0.17477 0.23282 0.00006 0.06848 16 R16 0.01462 -0.12017 -0.00172 0.07226 17 R17 0.07291 0.00341 -0.00125 0.07508 18 R18 -0.13684 0.17481 -0.00005 0.07888 19 R19 0.00802 -0.00582 -0.00005 0.08055 20 R20 0.00304 -0.01705 -0.00036 0.08259 21 R21 -0.14514 0.16577 -0.00160 0.09175 22 R22 -0.22632 0.25302 -0.00145 0.09372 23 R23 -0.06996 0.13570 0.00297 0.09557 24 R24 0.00193 -0.00103 -0.00211 0.11312 25 R25 0.00419 -0.00975 -0.00204 0.15561 26 A1 -0.01623 -0.00373 0.00005 0.15668 27 A2 -0.02998 0.04556 0.00319 0.18716 28 A3 0.01044 0.01914 -0.00829 0.19425 29 A4 0.02420 0.02106 -0.00131 0.27943 30 A5 -0.01538 -0.00812 0.00003 0.30380 31 A6 -0.00583 -0.01340 0.00019 0.31006 32 A7 0.02604 0.01530 -0.00068 0.31689 33 A8 -0.00958 -0.00782 -0.00042 0.31822 34 A9 -0.01367 -0.00821 -0.00243 0.32104 35 A10 -0.02964 0.03625 0.00174 0.32879 36 A11 -0.00861 0.00187 0.00044 0.33026 37 A12 0.00561 0.01832 -0.00001 0.33875 38 A13 -0.01578 0.00513 -0.00019 0.33876 39 A14 -0.02966 0.05549 0.00062 0.33932 40 A15 0.00719 0.01874 0.00288 0.47856 41 A16 -0.01517 0.00383 -0.00008 0.54438 42 A17 -0.02697 0.04725 0.00645 0.58513 43 A18 0.00692 0.01149 0.000001000.00000 44 A19 0.05241 -0.03949 0.000001000.00000 45 A20 0.03888 -0.07467 0.000001000.00000 46 A21 -0.00273 -0.03816 0.000001000.00000 47 A22 0.02317 -0.01963 0.000001000.00000 48 A23 0.00632 -0.02401 0.000001000.00000 49 A24 0.05057 -0.09324 0.000001000.00000 50 A25 0.03179 -0.00572 0.000001000.00000 51 A26 0.02188 -0.10430 0.000001000.00000 52 A27 0.03229 -0.06519 0.000001000.00000 53 A28 0.03629 -0.00531 0.000001000.00000 54 A29 0.02366 -0.06859 0.000001000.00000 55 A30 0.02321 -0.07351 0.000001000.00000 56 D1 -0.19652 0.15560 0.000001000.00000 57 D2 -0.21651 0.16006 0.000001000.00000 58 D3 -0.10297 -0.01275 0.000001000.00000 59 D4 -0.12296 -0.00829 0.000001000.00000 60 D5 0.00373 0.00496 0.000001000.00000 61 D6 -0.01366 0.01076 0.000001000.00000 62 D7 0.02247 0.00101 0.000001000.00000 63 D8 0.00509 0.00681 0.000001000.00000 64 D9 0.07031 0.01726 0.000001000.00000 65 D10 0.15262 -0.13204 0.000001000.00000 66 D11 0.08840 0.01146 0.000001000.00000 67 D12 0.17071 -0.13785 0.000001000.00000 68 D13 -0.10449 0.03225 0.000001000.00000 69 D14 -0.01689 -0.12952 0.000001000.00000 70 D15 -0.19355 0.22613 0.000001000.00000 71 D16 -0.10596 0.06435 0.000001000.00000 72 D17 -0.12210 0.04071 0.000001000.00000 73 D18 -0.14210 0.04517 0.000001000.00000 74 D19 0.16269 -0.06515 0.000001000.00000 75 D20 0.16659 -0.09340 0.000001000.00000 76 D21 0.17427 -0.08422 0.000001000.00000 77 D22 0.15787 -0.08870 0.000001000.00000 78 D23 0.16177 -0.11695 0.000001000.00000 79 D24 0.16945 -0.10777 0.000001000.00000 80 D25 0.17558 -0.08284 0.000001000.00000 81 D26 0.17948 -0.11109 0.000001000.00000 82 D27 0.18716 -0.10191 0.000001000.00000 83 D28 0.08030 -0.00911 0.000001000.00000 84 D29 0.09838 -0.01491 0.000001000.00000 85 D30 0.00192 -0.05921 0.000001000.00000 86 D31 -0.00070 -0.01375 0.000001000.00000 87 D32 -0.00981 -0.02776 0.000001000.00000 88 D33 -0.01840 -0.03774 0.000001000.00000 89 D34 -0.02102 0.00772 0.000001000.00000 90 D35 -0.03013 -0.00628 0.000001000.00000 91 D36 -0.00209 -0.03874 0.000001000.00000 92 D37 -0.00471 0.00672 0.000001000.00000 93 D38 -0.01382 -0.00728 0.000001000.00000 94 D39 -0.09887 0.07843 0.000001000.00000 95 D40 -0.14720 0.16817 0.000001000.00000 96 D41 -0.05960 0.00640 0.000001000.00000 97 D42 -0.05616 -0.05749 0.000001000.00000 98 D43 -0.14523 0.13639 0.000001000.00000 RFO step: Lambda0=5.523500108D-04 Lambda=-2.22975725D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.02407510 RMS(Int)= 0.00046090 Iteration 2 RMS(Cart)= 0.00041817 RMS(Int)= 0.00010961 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61385 0.00523 0.00000 0.00506 0.00497 2.61882 R2 3.95959 -0.00396 0.00000 0.01387 0.01403 3.97362 R3 2.07927 0.00054 0.00000 0.00202 0.00208 2.08135 R4 2.07716 0.00056 0.00000 0.00087 0.00084 2.07800 R5 4.51303 -0.00164 0.00000 0.00930 0.00942 4.52244 R6 4.46902 -0.00053 0.00000 0.07075 0.07055 4.53956 R7 2.63047 -0.00131 0.00000 0.01656 0.01648 2.64695 R8 2.08155 0.00027 0.00000 0.00105 0.00105 2.08259 R9 2.61489 0.00554 0.00000 0.00249 0.00250 2.61738 R10 2.08126 0.00023 0.00000 0.00091 0.00091 2.08218 R11 3.91741 -0.00442 0.00000 0.03719 0.03729 3.95469 R12 2.07791 -0.00006 0.00000 -0.00052 -0.00052 2.07739 R13 2.08101 0.00058 0.00000 0.00112 0.00116 2.08217 R14 4.51924 -0.00131 0.00000 0.03722 0.03710 4.55634 R15 4.42681 -0.00092 0.00000 0.06412 0.06418 4.49099 R16 2.61578 0.00466 0.00000 0.00509 0.00506 2.62084 R17 5.44049 0.00385 0.00000 0.11941 0.11952 5.56001 R18 4.30427 0.00081 0.00000 0.11333 0.11320 4.41748 R19 2.07786 0.00100 0.00000 0.00277 0.00283 2.08069 R20 2.08312 0.00078 0.00000 -0.00079 -0.00082 2.08231 R21 4.32134 0.00044 0.00000 0.10394 0.10374 4.42508 R22 4.81716 -0.00071 0.00000 0.00006 0.00011 4.81727 R23 5.31412 0.00335 0.00000 0.07879 0.07887 5.39299 R24 2.07669 0.00109 0.00000 0.00375 0.00370 2.08039 R25 2.08133 0.00070 0.00000 0.00092 0.00102 2.08235 A1 2.11294 -0.00042 0.00000 -0.01018 -0.01023 2.10271 A2 2.08857 -0.00017 0.00000 0.00436 0.00422 2.09280 A3 2.00555 0.00038 0.00000 -0.00390 -0.00402 2.00153 A4 2.11061 0.00050 0.00000 0.00171 0.00157 2.11218 A5 2.09279 -0.00086 0.00000 -0.00419 -0.00413 2.08866 A6 2.06752 0.00042 0.00000 0.00293 0.00300 2.07051 A7 2.10774 0.00048 0.00000 -0.00020 -0.00023 2.10751 A8 2.06959 0.00032 0.00000 0.00379 0.00380 2.07338 A9 2.09345 -0.00075 0.00000 -0.00362 -0.00360 2.08985 A10 2.09047 0.00014 0.00000 0.00803 0.00767 2.09815 A11 2.10983 -0.00047 0.00000 -0.00722 -0.00701 2.10283 A12 2.00002 0.00034 0.00000 -0.00232 -0.00216 1.99786 A13 2.11149 -0.00121 0.00000 -0.02214 -0.02215 2.08934 A14 2.08214 -0.00093 0.00000 0.00967 0.00966 2.09180 A15 1.99498 0.00092 0.00000 0.00887 0.00883 2.00381 A16 2.11449 -0.00092 0.00000 -0.02246 -0.02249 2.09200 A17 2.08174 -0.00108 0.00000 0.00408 0.00358 2.08532 A18 2.00280 0.00076 0.00000 0.00417 0.00399 2.00679 A19 1.81054 -0.00270 0.00000 -0.01513 -0.01516 1.79538 A20 1.49007 0.00194 0.00000 0.04789 0.04805 1.53812 A21 1.76733 0.00152 0.00000 -0.00778 -0.00780 1.75953 A22 1.79919 -0.00255 0.00000 -0.02074 -0.02085 1.77834 A23 1.78476 0.00040 0.00000 -0.01666 -0.01658 1.76819 A24 1.50021 0.00235 0.00000 0.04250 0.04259 1.54280 A25 1.92002 0.00035 0.00000 -0.00713 -0.00728 1.91274 A26 1.61750 0.00117 0.00000 0.00155 0.00141 1.61890 A27 1.56536 0.00142 0.00000 0.01719 0.01718 1.58254 A28 1.91837 0.00090 0.00000 0.00658 0.00647 1.92484 A29 1.59369 0.00074 0.00000 -0.00264 -0.00264 1.59105 A30 1.56848 0.00144 0.00000 0.03148 0.03143 1.59991 D1 -0.64545 0.00039 0.00000 -0.03103 -0.03104 -0.67650 D2 2.66637 -0.00013 0.00000 -0.03436 -0.03433 2.63204 D3 2.92613 0.00085 0.00000 -0.00404 -0.00412 2.92202 D4 -0.04523 0.00033 0.00000 -0.00737 -0.00740 -0.05263 D5 -0.01101 0.00005 0.00000 -0.00297 -0.00296 -0.01397 D6 -2.98387 -0.00027 0.00000 -0.00247 -0.00241 -2.98628 D7 2.96276 0.00044 0.00000 -0.00037 -0.00039 2.96237 D8 -0.01010 0.00012 0.00000 0.00013 0.00016 -0.00994 D9 -2.95966 -0.00004 0.00000 0.01691 0.01703 -2.94263 D10 0.63091 -0.00017 0.00000 0.02132 0.02137 0.65228 D11 0.01091 0.00039 0.00000 0.01712 0.01719 0.02810 D12 -2.68170 0.00027 0.00000 0.02152 0.02153 -2.66017 D13 -0.04070 -0.00001 0.00000 -0.02298 -0.02283 -0.06353 D14 -2.73064 0.00294 0.00000 0.01188 0.01202 -2.71862 D15 2.62167 -0.00267 0.00000 -0.02904 -0.02897 2.59270 D16 -0.06827 0.00029 0.00000 0.00583 0.00588 -0.06239 D17 0.97570 0.00094 0.00000 0.01430 0.01430 0.99000 D18 -1.99566 0.00043 0.00000 0.01098 0.01101 -1.98465 D19 -0.80427 -0.00092 0.00000 0.00492 0.00506 -0.79921 D20 1.35927 -0.00135 0.00000 -0.01915 -0.01910 1.34017 D21 -2.92105 -0.00055 0.00000 -0.01424 -0.01423 -2.93528 D22 1.30535 -0.00103 0.00000 0.00496 0.00498 1.31033 D23 -2.81430 -0.00146 0.00000 -0.01910 -0.01917 -2.83348 D24 -0.81143 -0.00066 0.00000 -0.01419 -0.01430 -0.82574 D25 -2.97937 -0.00028 0.00000 0.00968 0.00973 -2.96964 D26 -0.81584 -0.00072 0.00000 -0.01438 -0.01442 -0.83026 D27 1.18703 0.00008 0.00000 -0.00947 -0.00955 1.17748 D28 -0.99457 -0.00129 0.00000 -0.01487 -0.01483 -1.00940 D29 1.97600 -0.00086 0.00000 -0.01466 -0.01467 1.96133 D30 0.92730 0.00065 0.00000 0.02642 0.02636 0.95366 D31 -1.24443 0.00133 0.00000 0.05239 0.05231 -1.19212 D32 3.04355 0.00032 0.00000 0.04265 0.04251 3.08607 D33 3.10734 -0.00011 0.00000 0.01925 0.01946 3.12680 D34 0.93561 0.00057 0.00000 0.04521 0.04541 0.98103 D35 -1.05959 -0.00044 0.00000 0.03547 0.03562 -1.02397 D36 -1.18087 0.00074 0.00000 0.02530 0.02538 -1.15549 D37 2.93059 0.00141 0.00000 0.05127 0.05133 2.98193 D38 0.93539 0.00041 0.00000 0.04153 0.04153 0.97693 D39 -0.07090 -0.00001 0.00000 -0.01810 -0.01819 -0.08909 D40 -1.89172 -0.00112 0.00000 -0.00756 -0.00756 -1.89928 D41 1.70153 0.00184 0.00000 0.02730 0.02729 1.72882 D42 1.78012 0.00110 0.00000 -0.03352 -0.03346 1.74666 D43 -1.84070 -0.00155 0.00000 -0.03958 -0.03960 -1.88030 Item Value Threshold Converged? Maximum Force 0.005537 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.089797 0.001800 NO RMS Displacement 0.024168 0.001200 NO Predicted change in Energy=-9.184650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886926 -0.967420 0.328050 2 6 0 -2.312203 -0.687082 -0.901420 3 6 0 -0.927629 -0.784053 -1.089910 4 6 0 -0.094389 -1.147641 -0.044967 5 6 0 -0.522101 0.324287 1.379824 6 6 0 -1.887000 0.352295 1.624219 7 1 0 -2.510894 -1.799677 0.943708 8 1 0 -3.933876 -0.691085 0.519672 9 1 0 -2.923145 -0.233122 -1.698420 10 1 0 -0.492925 -0.412791 -2.031848 11 1 0 0.995340 -1.041820 -0.143810 12 1 0 -0.414709 -1.905884 0.687502 13 1 0 -0.059617 1.119547 0.774854 14 1 0 0.154620 -0.159906 2.102187 15 1 0 -2.491096 1.199249 1.264073 16 1 0 -2.289749 -0.162659 2.511273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385818 0.000000 3 C 2.425506 1.400706 0.000000 4 C 2.823098 2.421638 1.385060 0.000000 5 C 2.892600 3.071060 2.737235 2.092734 0.000000 6 C 2.102749 2.764047 3.094863 2.872185 1.386890 7 H 1.101402 2.163757 2.770166 2.691120 2.942230 8 H 1.099629 2.156233 3.411293 3.907547 3.662110 9 H 2.155710 1.102061 2.157752 3.401781 3.943514 10 H 3.407047 2.159370 1.101840 2.155582 3.490507 11 H 3.911544 3.411694 2.158555 1.099308 2.547614 12 H 2.668666 2.758739 2.163512 1.101839 2.337628 13 H 3.542421 3.338854 2.802585 2.411111 1.101054 14 H 3.612567 3.922345 3.427872 2.376530 1.101908 15 H 2.393173 2.877431 3.452413 3.600790 2.157753 16 H 2.402233 3.452825 3.900003 3.510578 2.154501 6 7 8 9 10 6 C 0.000000 7 H 2.341650 0.000000 8 H 2.549189 1.853014 0.000000 9 H 3.529339 3.099175 2.480169 0.000000 10 H 3.986932 3.853516 4.292767 2.459558 0.000000 11 H 3.657509 3.748429 4.986020 4.292473 2.485014 12 H 2.853849 2.114453 3.726720 3.844868 3.103274 13 H 2.156253 3.815644 4.284086 4.018282 3.226978 14 H 2.158475 3.337048 4.416141 4.891074 4.192077 15 H 1.100894 3.016055 2.491808 3.318843 4.177854 16 H 1.101930 2.277278 2.636069 4.257660 4.891942 11 12 13 14 15 11 H 0.000000 12 H 1.850926 0.000000 13 H 2.574565 3.047451 0.000000 14 H 2.555208 2.318169 1.855993 0.000000 15 H 4.377187 3.779639 2.481488 3.090234 0.000000 16 H 4.314418 3.143365 3.103658 2.478366 1.857644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372301 1.420362 0.469446 2 6 0 -1.287497 0.693358 -0.275117 3 6 0 -1.285810 -0.707175 -0.253164 4 6 0 -0.356350 -1.402498 0.502496 5 6 0 1.451267 -0.696087 -0.280475 6 6 0 1.475931 0.689119 -0.216760 7 1 0 -0.086647 1.090041 1.480573 8 1 0 -0.248805 2.497583 0.286340 9 1 0 -1.922798 1.209170 -1.013269 10 1 0 -1.925926 -1.249952 -0.967094 11 1 0 -0.238133 -2.487680 0.372564 12 1 0 -0.041621 -1.023919 1.488230 13 1 0 1.288301 -1.195026 -1.248370 14 1 0 2.017021 -1.289177 0.455981 15 1 0 1.392800 1.281921 -1.140687 16 1 0 2.014362 1.184571 0.607176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4327954 3.8099844 2.4198123 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0238043716 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111893430449 A.U. after 13 cycles Convg = 0.6699D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002267212 0.002618275 0.007913199 2 6 0.011495221 0.001312534 -0.003400695 3 6 -0.012535322 0.002916257 -0.000485050 4 6 0.000967723 0.002453216 0.009031002 5 6 0.006261138 -0.004287658 -0.006833450 6 6 -0.008001528 -0.003273404 -0.004576471 7 1 -0.000212008 -0.000829179 -0.000275074 8 1 0.000097181 -0.000565416 -0.000638010 9 1 0.000598637 0.000248011 0.000447210 10 1 -0.000528626 0.000261124 0.000486596 11 1 -0.000244997 0.000014037 -0.000821603 12 1 0.000178186 -0.001228005 -0.000565781 13 1 -0.000441581 -0.000041825 0.000592714 14 1 -0.000723545 0.000101216 -0.000248178 15 1 0.000485292 -0.000519755 -0.000275651 16 1 0.000337018 0.000820571 -0.000350756 ------------------------------------------------------------------- Cartesian Forces: Max 0.012535322 RMS 0.003770428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011083458 RMS 0.001596221 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 13 14 15 Eigenvalues --- -0.08418 0.01022 0.01594 0.01743 0.02227 Eigenvalues --- 0.02396 0.03899 0.04045 0.04427 0.04756 Eigenvalues --- 0.05204 0.05373 0.06082 0.06332 0.06887 Eigenvalues --- 0.07213 0.07642 0.07878 0.08041 0.08278 Eigenvalues --- 0.09055 0.09250 0.09505 0.11234 0.15558 Eigenvalues --- 0.15674 0.18619 0.19269 0.28308 0.30452 Eigenvalues --- 0.30945 0.31488 0.31737 0.31988 0.32836 Eigenvalues --- 0.32959 0.33875 0.33876 0.33938 0.48001 Eigenvalues --- 0.54488 0.584751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 D15 D2 1 0.38529 0.35078 0.26417 0.25188 0.19434 R5 R15 D1 D40 D43 1 0.18809 0.18798 0.18750 0.17785 0.17259 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02160 -0.09469 -0.00768 -0.08418 2 R2 -0.25249 0.35078 0.00081 0.01022 3 R3 0.00248 -0.01571 0.00012 0.01594 4 R4 0.00943 -0.01179 0.00018 0.01743 5 R5 -0.18003 0.18809 -0.00005 0.02227 6 R6 -0.18363 0.12341 0.00008 0.02396 7 R7 -0.02950 0.10773 0.00004 0.03899 8 R8 -0.00021 0.00057 -0.00042 0.04045 9 R9 0.02272 -0.10801 0.00003 0.04427 10 R10 -0.00018 0.00034 -0.00033 0.04756 11 R11 -0.27025 0.38529 0.00003 0.05204 12 R12 0.00288 -0.00483 -0.00023 0.05373 13 R13 0.00407 -0.01828 -0.00100 0.06082 14 R14 -0.19641 0.14493 -0.00025 0.06332 15 R15 -0.18158 0.18798 0.00023 0.06887 16 R16 0.01404 -0.12280 -0.00115 0.07213 17 R17 0.06086 -0.08773 -0.00215 0.07642 18 R18 -0.14743 0.09203 -0.00008 0.07878 19 R19 0.00710 -0.00719 0.00037 0.08041 20 R20 0.00348 -0.01631 -0.00101 0.08278 21 R21 -0.15446 0.08973 -0.00134 0.09055 22 R22 -0.22676 0.26417 -0.00189 0.09250 23 R23 -0.07714 0.08568 0.00165 0.09505 24 R24 0.00143 -0.00285 -0.00149 0.11234 25 R25 0.00408 -0.01023 -0.00240 0.15558 26 A1 -0.01680 0.00483 0.00000 0.15674 27 A2 -0.03028 0.04466 0.00272 0.18619 28 A3 0.00967 0.02503 -0.00489 0.19269 29 A4 0.02496 0.02043 -0.01062 0.28308 30 A5 -0.01546 -0.00657 0.00275 0.30452 31 A6 -0.00659 -0.01463 -0.00028 0.30945 32 A7 0.02651 0.01665 -0.00049 0.31488 33 A8 -0.01001 -0.01008 0.00097 0.31737 34 A9 -0.01368 -0.00744 -0.00124 0.31988 35 A10 -0.02958 0.03081 -0.00063 0.32836 36 A11 -0.00884 0.00801 0.00018 0.32959 37 A12 0.00546 0.02130 -0.00001 0.33875 38 A13 -0.01331 0.01980 -0.00036 0.33876 39 A14 -0.03095 0.04873 -0.00117 0.33938 40 A15 0.00568 0.01546 0.00120 0.48001 41 A16 -0.01336 0.02004 -0.00053 0.54488 42 A17 -0.02910 0.04729 0.00269 0.58475 43 A18 0.00542 0.01253 0.000001000.00000 44 A19 0.05291 -0.03366 0.000001000.00000 45 A20 0.03602 -0.11399 0.000001000.00000 46 A21 -0.00213 -0.02771 0.000001000.00000 47 A22 0.02488 -0.00721 0.000001000.00000 48 A23 0.00664 -0.00913 0.000001000.00000 49 A24 0.04783 -0.12862 0.000001000.00000 50 A25 0.03170 0.00234 0.000001000.00000 51 A26 0.02248 -0.10775 0.000001000.00000 52 A27 0.03066 -0.07945 0.000001000.00000 53 A28 0.03597 -0.00771 0.000001000.00000 54 A29 0.02379 -0.06677 0.000001000.00000 55 A30 0.02128 -0.10064 0.000001000.00000 56 D1 -0.19254 0.18750 0.000001000.00000 57 D2 -0.21223 0.19434 0.000001000.00000 58 D3 -0.10137 -0.00541 0.000001000.00000 59 D4 -0.12107 0.00143 0.000001000.00000 60 D5 0.00374 0.00792 0.000001000.00000 61 D6 -0.01382 0.01454 0.000001000.00000 62 D7 0.02236 0.00186 0.000001000.00000 63 D8 0.00480 0.00848 0.000001000.00000 64 D9 0.06748 0.00405 0.000001000.00000 65 D10 0.14978 -0.15398 0.000001000.00000 66 D11 0.08560 -0.00286 0.000001000.00000 67 D12 0.16791 -0.16088 0.000001000.00000 68 D13 -0.10186 0.05354 0.000001000.00000 69 D14 -0.01827 -0.13326 0.000001000.00000 70 D15 -0.18949 0.25188 0.000001000.00000 71 D16 -0.10590 0.06508 0.000001000.00000 72 D17 -0.12186 0.03201 0.000001000.00000 73 D18 -0.14155 0.03885 0.000001000.00000 74 D19 0.16002 -0.07457 0.000001000.00000 75 D20 0.16546 -0.08474 0.000001000.00000 76 D21 0.17264 -0.07859 0.000001000.00000 77 D22 0.15681 -0.10103 0.000001000.00000 78 D23 0.16225 -0.11119 0.000001000.00000 79 D24 0.16943 -0.10504 0.000001000.00000 80 D25 0.17359 -0.09922 0.000001000.00000 81 D26 0.17903 -0.10938 0.000001000.00000 82 D27 0.18621 -0.10323 0.000001000.00000 83 D28 0.08000 0.00140 0.000001000.00000 84 D29 0.09813 -0.00551 0.000001000.00000 85 D30 -0.00002 -0.08289 0.000001000.00000 86 D31 -0.00475 -0.05627 0.000001000.00000 87 D32 -0.01303 -0.06332 0.000001000.00000 88 D33 -0.02010 -0.05560 0.000001000.00000 89 D34 -0.02483 -0.02898 0.000001000.00000 90 D35 -0.03310 -0.03603 0.000001000.00000 91 D36 -0.00420 -0.06104 0.000001000.00000 92 D37 -0.00893 -0.03442 0.000001000.00000 93 D38 -0.01721 -0.04147 0.000001000.00000 94 D39 -0.09748 0.09856 0.000001000.00000 95 D40 -0.14513 0.17785 0.000001000.00000 96 D41 -0.06154 -0.00895 0.000001000.00000 97 D42 -0.05421 -0.02575 0.000001000.00000 98 D43 -0.14184 0.17259 0.000001000.00000 RFO step: Lambda0=6.951454307D-04 Lambda=-9.37973580D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01572461 RMS(Int)= 0.00016836 Iteration 2 RMS(Cart)= 0.00018785 RMS(Int)= 0.00005599 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61882 0.00218 0.00000 -0.00615 -0.00613 2.61269 R2 3.97362 -0.00377 0.00000 0.02497 0.02492 3.99855 R3 2.08135 0.00026 0.00000 0.00032 0.00029 2.08164 R4 2.07800 0.00034 0.00000 -0.00135 -0.00133 2.07667 R5 4.52244 -0.00174 0.00000 0.01160 0.01160 4.53404 R6 4.53956 -0.00151 0.00000 0.01767 0.01769 4.55725 R7 2.64695 -0.01108 0.00000 -0.02888 -0.02885 2.61810 R8 2.08259 -0.00055 0.00000 -0.00181 -0.00181 2.08079 R9 2.61738 0.00308 0.00000 -0.00601 -0.00599 2.61140 R10 2.08218 -0.00054 0.00000 -0.00175 -0.00175 2.08043 R11 3.95469 -0.00459 0.00000 0.03105 0.03101 3.98570 R12 2.07739 -0.00017 0.00000 -0.00113 -0.00113 2.07626 R13 2.08217 0.00025 0.00000 -0.00039 -0.00041 2.08176 R14 4.55634 -0.00177 0.00000 0.01415 0.01412 4.57046 R15 4.49099 -0.00185 0.00000 0.02138 0.02140 4.51239 R16 2.62084 0.00301 0.00000 -0.00406 -0.00408 2.61676 R17 5.56001 0.00082 0.00000 0.01679 0.01679 5.57680 R18 4.41748 0.00012 0.00000 0.04243 0.04249 4.45997 R19 2.08069 0.00034 0.00000 -0.00062 -0.00061 2.08008 R20 2.08231 0.00023 0.00000 -0.00214 -0.00215 2.08016 R21 4.42508 -0.00010 0.00000 0.03875 0.03882 4.46389 R22 4.81727 -0.00118 0.00000 0.02807 0.02803 4.84530 R23 5.39299 0.00065 0.00000 0.02891 0.02888 5.42187 R24 2.08039 0.00025 0.00000 -0.00041 -0.00041 2.07998 R25 2.08235 -0.00006 0.00000 -0.00200 -0.00201 2.08033 A1 2.10271 0.00016 0.00000 0.00618 0.00617 2.10888 A2 2.09280 -0.00040 0.00000 -0.00109 -0.00109 2.09171 A3 2.00153 0.00003 0.00000 -0.00062 -0.00067 2.00086 A4 2.11218 0.00106 0.00000 0.00318 0.00300 2.11518 A5 2.08866 -0.00034 0.00000 0.00142 0.00150 2.09016 A6 2.07051 -0.00060 0.00000 -0.00441 -0.00432 2.06620 A7 2.10751 0.00114 0.00000 0.00320 0.00302 2.11053 A8 2.07338 -0.00079 0.00000 -0.00474 -0.00465 2.06873 A9 2.08985 -0.00022 0.00000 0.00222 0.00231 2.09216 A10 2.09815 -0.00001 0.00000 0.00071 0.00065 2.09880 A11 2.10283 -0.00008 0.00000 0.00459 0.00455 2.10738 A12 1.99786 0.00008 0.00000 0.00144 0.00141 1.99926 A13 2.08934 -0.00061 0.00000 -0.00237 -0.00250 2.08684 A14 2.09180 -0.00051 0.00000 0.00502 0.00506 2.09686 A15 2.00381 0.00039 0.00000 0.00484 0.00480 2.00861 A16 2.09200 -0.00039 0.00000 -0.00170 -0.00179 2.09020 A17 2.08532 -0.00049 0.00000 0.00496 0.00502 2.09033 A18 2.00679 0.00026 0.00000 0.00224 0.00221 2.00900 A19 1.79538 -0.00218 0.00000 -0.02090 -0.02097 1.77441 A20 1.53812 0.00167 0.00000 0.00887 0.00893 1.54705 A21 1.75953 0.00121 0.00000 0.00371 0.00369 1.76322 A22 1.77834 -0.00222 0.00000 -0.02061 -0.02066 1.75768 A23 1.76819 0.00027 0.00000 -0.00134 -0.00139 1.76679 A24 1.54280 0.00218 0.00000 0.00816 0.00821 1.55102 A25 1.91274 -0.00058 0.00000 -0.00524 -0.00530 1.90744 A26 1.61890 0.00119 0.00000 -0.00731 -0.00729 1.61161 A27 1.58254 0.00115 0.00000 -0.00279 -0.00277 1.57977 A28 1.92484 -0.00038 0.00000 -0.00392 -0.00400 1.92084 A29 1.59105 0.00081 0.00000 -0.00568 -0.00565 1.58540 A30 1.59991 0.00102 0.00000 -0.00195 -0.00192 1.59799 D1 -0.67650 0.00092 0.00000 0.02271 0.02281 -0.65369 D2 2.63204 0.00018 0.00000 0.02186 0.02193 2.65397 D3 2.92202 0.00142 0.00000 0.01172 0.01177 2.93379 D4 -0.05263 0.00068 0.00000 0.01086 0.01089 -0.04174 D5 -0.01397 0.00009 0.00000 0.00304 0.00305 -0.01091 D6 -2.98628 -0.00070 0.00000 -0.00175 -0.00176 -2.98804 D7 2.96237 0.00085 0.00000 0.00443 0.00446 2.96683 D8 -0.00994 0.00005 0.00000 -0.00037 -0.00035 -0.01030 D9 -2.94263 -0.00077 0.00000 -0.00637 -0.00640 -2.94903 D10 0.65228 -0.00078 0.00000 -0.02385 -0.02393 0.62836 D11 0.02810 -0.00002 0.00000 -0.00220 -0.00219 0.02591 D12 -2.66017 -0.00003 0.00000 -0.01967 -0.01972 -2.67989 D13 -0.06353 0.00025 0.00000 0.00495 0.00496 -0.05856 D14 -2.71862 0.00159 0.00000 -0.00829 -0.00832 -2.72694 D15 2.59270 -0.00133 0.00000 0.02357 0.02360 2.61630 D16 -0.06239 0.00002 0.00000 0.01032 0.01032 -0.05208 D17 0.99000 0.00163 0.00000 0.02227 0.02225 1.01225 D18 -1.98465 0.00088 0.00000 0.02141 0.02137 -1.96328 D19 -0.79921 -0.00058 0.00000 -0.01931 -0.01918 -0.81840 D20 1.34017 -0.00073 0.00000 -0.02476 -0.02468 1.31549 D21 -2.93528 -0.00040 0.00000 -0.02283 -0.02276 -2.95803 D22 1.31033 -0.00021 0.00000 -0.01282 -0.01278 1.29755 D23 -2.83348 -0.00037 0.00000 -0.01827 -0.01828 -2.85176 D24 -0.82574 -0.00003 0.00000 -0.01633 -0.01635 -0.84209 D25 -2.96964 0.00021 0.00000 -0.01153 -0.01147 -2.98111 D26 -0.83026 0.00006 0.00000 -0.01698 -0.01697 -0.84723 D27 1.17748 0.00039 0.00000 -0.01504 -0.01504 1.16244 D28 -1.00940 -0.00200 0.00000 -0.02220 -0.02221 -1.03161 D29 1.96133 -0.00125 0.00000 -0.01803 -0.01800 1.94333 D30 0.95366 0.00021 0.00000 0.00607 0.00592 0.95957 D31 -1.19212 0.00051 0.00000 0.01352 0.01341 -1.17870 D32 3.08607 0.00001 0.00000 0.00909 0.00899 3.09506 D33 3.12680 -0.00055 0.00000 -0.00166 -0.00169 3.12511 D34 0.98103 -0.00025 0.00000 0.00578 0.00580 0.98683 D35 -1.02397 -0.00075 0.00000 0.00135 0.00138 -1.02259 D36 -1.15549 0.00000 0.00000 0.00142 0.00136 -1.15412 D37 2.98193 0.00030 0.00000 0.00886 0.00886 2.99079 D38 0.97693 -0.00020 0.00000 0.00443 0.00444 0.98136 D39 -0.08909 0.00004 0.00000 0.00831 0.00829 -0.08079 D40 -1.89928 -0.00053 0.00000 0.01904 0.01905 -1.88022 D41 1.72882 0.00082 0.00000 0.00579 0.00577 1.73459 D42 1.74666 0.00082 0.00000 -0.00578 -0.00580 1.74086 D43 -1.88030 -0.00076 0.00000 0.01283 0.01284 -1.86746 Item Value Threshold Converged? Maximum Force 0.011083 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.053324 0.001800 NO RMS Displacement 0.015809 0.001200 NO Predicted change in Energy=-1.232174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881319 -0.984218 0.327943 2 6 0 -2.303304 -0.680882 -0.890828 3 6 0 -0.933851 -0.774595 -1.078612 4 6 0 -0.100497 -1.162870 -0.046921 5 6 0 -0.522193 0.331139 1.380873 6 6 0 -1.885619 0.362769 1.620771 7 1 0 -2.499822 -1.814997 0.942513 8 1 0 -3.931047 -0.719303 0.516442 9 1 0 -2.909049 -0.210729 -1.681055 10 1 0 -0.503512 -0.384983 -2.014039 11 1 0 0.988909 -1.061498 -0.147309 12 1 0 -0.424221 -1.921430 0.683394 13 1 0 -0.061242 1.116087 0.762008 14 1 0 0.154762 -0.152605 2.101580 15 1 0 -2.488347 1.200600 1.238347 16 1 0 -2.295945 -0.140246 2.509878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382576 0.000000 3 C 2.411425 1.385441 0.000000 4 C 2.811656 2.407665 1.381891 0.000000 5 C 2.899018 3.058949 2.727852 2.109143 0.000000 6 C 2.115939 2.751690 3.079955 2.880179 1.384732 7 H 1.101557 2.164711 2.760370 2.676006 2.951114 8 H 1.098927 2.152076 3.395650 3.897081 3.670280 9 H 2.152935 1.101104 2.140629 3.385991 3.919963 10 H 3.390860 2.142058 1.100915 2.153389 3.469670 11 H 3.900064 3.396521 2.155608 1.098708 2.560899 12 H 2.653684 2.747378 2.163242 1.101622 2.360115 13 H 3.542955 3.314786 2.779210 2.418585 1.100733 14 H 3.613193 3.908411 3.418417 2.387854 1.100771 15 H 2.399311 2.847385 3.418502 3.597184 2.154539 16 H 2.411595 3.443420 3.890367 3.521785 2.154774 6 7 8 9 10 6 C 0.000000 7 H 2.362190 0.000000 8 H 2.564020 1.852157 0.000000 9 H 3.504050 3.102297 2.476312 0.000000 10 H 3.959949 3.843357 4.273535 2.434718 0.000000 11 H 3.662997 3.731851 4.976307 4.274373 2.483883 12 H 2.869133 2.094419 3.710904 3.832948 3.105335 13 H 2.152514 3.817134 4.290030 3.979825 3.186731 14 H 2.158690 3.339731 4.419010 4.868126 4.174404 15 H 1.100677 3.030094 2.507700 3.269824 4.126944 16 H 1.100865 2.302822 2.642471 4.236128 4.872221 11 12 13 14 15 11 H 0.000000 12 H 1.851077 0.000000 13 H 2.582935 3.060138 0.000000 14 H 2.565032 2.339918 1.857604 0.000000 15 H 4.373607 3.783604 2.474850 3.092307 0.000000 16 H 4.324304 3.164175 3.102793 2.484517 1.857869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384425 1.413725 0.481398 2 6 0 -1.274757 0.685239 -0.285500 3 6 0 -1.272261 -0.700063 -0.266007 4 6 0 -0.368859 -1.397711 0.512949 5 6 0 1.455559 -0.694065 -0.277535 6 6 0 1.476129 0.689281 -0.219113 7 1 0 -0.104487 1.078434 1.492656 8 1 0 -0.268604 2.492686 0.307986 9 1 0 -1.892397 1.197013 -1.039846 10 1 0 -1.894709 -1.237346 -0.998059 11 1 0 -0.252021 -2.482959 0.387472 12 1 0 -0.063393 -1.015569 1.499980 13 1 0 1.282339 -1.194423 -1.242548 14 1 0 2.015870 -1.286896 0.461586 15 1 0 1.374783 1.276750 -1.144369 16 1 0 2.014296 1.193874 0.597995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4412178 3.8130991 2.4377500 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1672376058 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112010895164 A.U. after 13 cycles Convg = 0.5172D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001150605 0.001015210 0.007764637 2 6 -0.007332399 0.002056132 -0.001967067 3 6 0.006092572 0.000828900 -0.004185393 4 6 0.003943807 0.000854931 0.007932351 5 6 0.003604016 -0.002836397 -0.004664288 6 6 -0.005032673 -0.001853102 -0.002977507 7 1 0.000000844 0.000184517 0.000027376 8 1 -0.000266926 -0.000229781 -0.000067364 9 1 -0.001036789 0.000835853 -0.000147632 10 1 0.001002990 0.000673816 -0.000450953 11 1 0.000148459 0.000043553 -0.000544437 12 1 0.000288321 -0.000308650 -0.000076685 13 1 0.000078087 -0.000322138 0.000430355 14 1 -0.000447191 -0.000373870 -0.000354528 15 1 0.000053625 -0.000742995 -0.000332719 16 1 0.000053861 0.000174022 -0.000386145 ------------------------------------------------------------------- Cartesian Forces: Max 0.007932351 RMS 0.002681682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009934309 RMS 0.001474598 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 14 15 16 Eigenvalues --- -0.07495 -0.01088 0.01593 0.01739 0.02284 Eigenvalues --- 0.02400 0.03910 0.04021 0.04412 0.04763 Eigenvalues --- 0.05187 0.05405 0.05994 0.06364 0.06903 Eigenvalues --- 0.07114 0.07468 0.07849 0.08011 0.08253 Eigenvalues --- 0.08914 0.09066 0.09413 0.11107 0.15433 Eigenvalues --- 0.15686 0.18338 0.18915 0.30218 0.30989 Eigenvalues --- 0.31477 0.31700 0.31917 0.32497 0.32966 Eigenvalues --- 0.33403 0.33875 0.33877 0.34992 0.48184 Eigenvalues --- 0.54417 0.586761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 D15 R7 1 0.35302 0.32210 0.27053 0.24308 0.22409 D2 D1 D12 D40 D43 1 0.22131 0.20705 -0.18381 0.17278 0.17099 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02146 -0.06656 -0.00093 -0.07495 2 R2 -0.25440 0.32210 0.00281 -0.01088 3 R3 0.00256 -0.01518 0.00006 0.01593 4 R4 0.00961 -0.00835 0.00016 0.01739 5 R5 -0.18248 0.15624 -0.00032 0.02284 6 R6 -0.18674 0.09803 0.00003 0.02400 7 R7 -0.02710 0.22409 -0.00017 0.03910 8 R8 -0.00006 0.00972 -0.00076 0.04021 9 R9 0.02313 -0.07493 0.00013 0.04412 10 R10 -0.00004 0.00939 -0.00053 0.04763 11 R11 -0.27321 0.35302 0.00001 0.05187 12 R12 0.00292 -0.00280 -0.00004 0.05405 13 R13 0.00417 -0.01664 -0.00130 0.05994 14 R14 -0.19922 0.11991 -0.00069 0.06364 15 R15 -0.18511 0.15783 0.00022 0.06903 16 R16 0.01415 -0.10077 -0.00184 0.07114 17 R17 0.05590 -0.05999 0.00129 0.07468 18 R18 -0.15227 0.09159 -0.00006 0.07849 19 R19 0.00706 -0.00749 0.00018 0.08011 20 R20 0.00366 -0.01282 -0.00041 0.08253 21 R21 -0.15866 0.08571 -0.00087 0.08914 22 R22 -0.23022 0.27053 -0.00059 0.09066 23 R23 -0.08104 0.12459 0.00057 0.09413 24 R24 0.00136 -0.00330 -0.00094 0.11107 25 R25 0.00428 -0.00858 -0.00154 0.15433 26 A1 -0.01620 0.01367 0.00003 0.15686 27 A2 -0.02973 0.04138 0.00409 0.18338 28 A3 0.00948 0.02264 0.00285 0.18915 29 A4 0.02568 0.01480 0.00163 0.30218 30 A5 -0.01608 -0.01375 -0.00015 0.30989 31 A6 -0.00674 -0.00302 -0.00037 0.31477 32 A7 0.02769 0.01231 0.00156 0.31700 33 A8 -0.01034 -0.00012 0.00055 0.31917 34 A9 -0.01469 -0.01425 -0.00362 0.32497 35 A10 -0.02928 0.02768 0.00018 0.32966 36 A11 -0.00788 0.01280 -0.00458 0.33403 37 A12 0.00540 0.02228 0.00001 0.33875 38 A13 -0.01182 0.01913 0.00002 0.33877 39 A14 -0.03106 0.03836 0.00928 0.34992 40 A15 0.00564 0.01530 0.00173 0.48184 41 A16 -0.01213 0.02008 -0.00041 0.54417 42 A17 -0.02937 0.03884 0.00611 0.58676 43 A18 0.00549 0.01290 0.000001000.00000 44 A19 0.05419 -0.07050 0.000001000.00000 45 A20 0.03501 -0.10326 0.000001000.00000 46 A21 -0.00301 -0.00998 0.000001000.00000 47 A22 0.02612 -0.04373 0.000001000.00000 48 A23 0.00588 0.00510 0.000001000.00000 49 A24 0.04704 -0.11460 0.000001000.00000 50 A25 0.03219 0.01948 0.000001000.00000 51 A26 0.02243 -0.10528 0.000001000.00000 52 A27 0.03027 -0.08133 0.000001000.00000 53 A28 0.03686 0.00870 0.000001000.00000 54 A29 0.02341 -0.07002 0.000001000.00000 55 A30 0.02059 -0.10110 0.000001000.00000 56 D1 -0.19159 0.20705 0.000001000.00000 57 D2 -0.21110 0.22131 0.000001000.00000 58 D3 -0.09979 0.00079 0.000001000.00000 59 D4 -0.11930 0.01505 0.000001000.00000 60 D5 0.00345 0.00826 0.000001000.00000 61 D6 -0.01351 0.02388 0.000001000.00000 62 D7 0.02177 -0.00684 0.000001000.00000 63 D8 0.00482 0.00879 0.000001000.00000 64 D9 0.06636 0.00305 0.000001000.00000 65 D10 0.14955 -0.16934 0.000001000.00000 66 D11 0.08402 -0.01141 0.000001000.00000 67 D12 0.16721 -0.18381 0.000001000.00000 68 D13 -0.10033 0.06334 0.000001000.00000 69 D14 -0.01639 -0.11041 0.000001000.00000 70 D15 -0.18874 0.24308 0.000001000.00000 71 D16 -0.10480 0.06933 0.000001000.00000 72 D17 -0.12051 0.04369 0.000001000.00000 73 D18 -0.14001 0.05795 0.000001000.00000 74 D19 0.15784 -0.09922 0.000001000.00000 75 D20 0.16403 -0.10599 0.000001000.00000 76 D21 0.17099 -0.09859 0.000001000.00000 77 D22 0.15445 -0.11552 0.000001000.00000 78 D23 0.16065 -0.12229 0.000001000.00000 79 D24 0.16760 -0.11488 0.000001000.00000 80 D25 0.17106 -0.11408 0.000001000.00000 81 D26 0.17726 -0.12085 0.000001000.00000 82 D27 0.18421 -0.11345 0.000001000.00000 83 D28 0.07951 -0.00939 0.000001000.00000 84 D29 0.09717 -0.02385 0.000001000.00000 85 D30 0.00072 -0.06958 0.000001000.00000 86 D31 -0.00498 -0.04936 0.000001000.00000 87 D32 -0.01277 -0.05761 0.000001000.00000 88 D33 -0.01923 -0.05385 0.000001000.00000 89 D34 -0.02493 -0.03363 0.000001000.00000 90 D35 -0.03272 -0.04188 0.000001000.00000 91 D36 -0.00344 -0.05474 0.000001000.00000 92 D37 -0.00914 -0.03452 0.000001000.00000 93 D38 -0.01693 -0.04277 0.000001000.00000 94 D39 -0.09617 0.10068 0.000001000.00000 95 D40 -0.14425 0.17278 0.000001000.00000 96 D41 -0.06031 -0.00098 0.000001000.00000 97 D42 -0.05224 -0.00875 0.000001000.00000 98 D43 -0.14066 0.17099 0.000001000.00000 RFO step: Lambda0=1.163635386D-05 Lambda=-1.16027788D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.03711597 RMS(Int)= 0.00083951 Iteration 2 RMS(Cart)= 0.00095542 RMS(Int)= 0.00026884 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00026884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61269 0.00411 0.00000 0.01514 0.01510 2.62779 R2 3.99855 -0.00204 0.00000 -0.01230 -0.01209 3.98646 R3 2.08164 0.00001 0.00000 0.00251 0.00265 2.08429 R4 2.07667 0.00024 0.00000 0.00104 0.00100 2.07767 R5 4.53404 -0.00192 0.00000 -0.02530 -0.02513 4.50891 R6 4.55725 -0.00154 0.00000 0.03160 0.03159 4.58885 R7 2.61810 0.00993 0.00000 0.04082 0.04070 2.65881 R8 2.08079 0.00103 0.00000 0.00344 0.00344 2.08422 R9 2.61140 0.00474 0.00000 0.01625 0.01618 2.62757 R10 2.08043 0.00101 0.00000 0.00344 0.00344 2.08387 R11 3.98570 -0.00225 0.00000 0.00364 0.00367 3.98937 R12 2.07626 0.00020 0.00000 0.00029 0.00029 2.07654 R13 2.08176 0.00022 0.00000 0.00218 0.00231 2.08408 R14 4.57046 -0.00158 0.00000 0.00998 0.01012 4.58059 R15 4.51239 -0.00180 0.00000 0.01821 0.01836 4.53075 R16 2.61676 0.00241 0.00000 0.01606 0.01636 2.63312 R17 5.57680 0.00207 0.00000 0.11157 0.11136 5.68815 R18 4.45997 -0.00120 0.00000 0.10424 0.10401 4.56398 R19 2.08008 0.00033 0.00000 -0.00041 -0.00048 2.07961 R20 2.08016 0.00050 0.00000 -0.00036 -0.00043 2.07972 R21 4.46389 -0.00139 0.00000 0.09354 0.09337 4.55726 R22 4.84530 -0.00008 0.00000 0.00183 0.00190 4.84720 R23 5.42187 0.00217 0.00000 0.07416 0.07406 5.49594 R24 2.07998 0.00043 0.00000 -0.00030 -0.00038 2.07960 R25 2.08033 0.00033 0.00000 -0.00066 -0.00066 2.07967 A1 2.10888 0.00034 0.00000 0.00936 0.01002 2.11890 A2 2.09171 -0.00021 0.00000 -0.00663 -0.00673 2.08497 A3 2.00086 0.00018 0.00000 -0.01062 -0.01128 1.98958 A4 2.11518 -0.00060 0.00000 -0.00557 -0.00593 2.10925 A5 2.09016 -0.00046 0.00000 -0.00152 -0.00139 2.08878 A6 2.06620 0.00102 0.00000 0.00520 0.00530 2.07150 A7 2.11053 -0.00056 0.00000 -0.00729 -0.00767 2.10286 A8 2.06873 0.00095 0.00000 0.00541 0.00554 2.07427 A9 2.09216 -0.00042 0.00000 0.00089 0.00108 2.09324 A10 2.09880 -0.00017 0.00000 0.00031 -0.00015 2.09865 A11 2.10738 0.00016 0.00000 0.00448 0.00529 2.11266 A12 1.99926 0.00027 0.00000 -0.00378 -0.00410 1.99516 A13 2.08684 0.00006 0.00000 -0.01330 -0.01321 2.07363 A14 2.09686 -0.00103 0.00000 0.00551 0.00555 2.10240 A15 2.00861 0.00029 0.00000 0.00423 0.00415 2.01276 A16 2.09020 0.00019 0.00000 -0.01378 -0.01371 2.07650 A17 2.09033 -0.00110 0.00000 0.00407 0.00381 2.09415 A18 2.00900 0.00027 0.00000 0.00018 0.00015 2.00915 A19 1.77441 -0.00175 0.00000 -0.03968 -0.04039 1.73401 A20 1.54705 0.00022 0.00000 0.05541 0.05579 1.60285 A21 1.76322 0.00097 0.00000 0.00735 0.00732 1.77054 A22 1.75768 -0.00181 0.00000 -0.04885 -0.04967 1.70801 A23 1.76679 0.00097 0.00000 -0.00267 -0.00255 1.76424 A24 1.55102 0.00037 0.00000 0.05379 0.05415 1.60517 A25 1.90744 0.00140 0.00000 -0.00263 -0.00309 1.90435 A26 1.61161 0.00014 0.00000 0.00383 0.00391 1.61552 A27 1.57977 -0.00002 0.00000 0.00824 0.00834 1.58811 A28 1.92084 0.00152 0.00000 0.00556 0.00524 1.92608 A29 1.58540 -0.00017 0.00000 -0.00776 -0.00775 1.57765 A30 1.59799 0.00006 0.00000 0.02349 0.02352 1.62152 D1 -0.65369 0.00063 0.00000 -0.00900 -0.00925 -0.66293 D2 2.65397 0.00075 0.00000 0.00388 0.00387 2.65784 D3 2.93379 -0.00020 0.00000 0.01404 0.01383 2.94762 D4 -0.04174 -0.00008 0.00000 0.02692 0.02694 -0.01479 D5 -0.01091 0.00000 0.00000 0.00076 0.00081 -0.01010 D6 -2.98804 0.00026 0.00000 0.00749 0.00780 -2.98025 D7 2.96683 -0.00025 0.00000 -0.01255 -0.01278 2.95405 D8 -0.01030 0.00000 0.00000 -0.00582 -0.00580 -0.01610 D9 -2.94903 0.00021 0.00000 -0.00292 -0.00267 -2.95170 D10 0.62836 -0.00055 0.00000 -0.00468 -0.00443 0.62393 D11 0.02591 0.00008 0.00000 -0.00934 -0.00932 0.01659 D12 -2.67989 -0.00068 0.00000 -0.01110 -0.01109 -2.69097 D13 -0.05856 0.00013 0.00000 -0.01040 -0.01040 -0.06897 D14 -2.72694 0.00158 0.00000 0.01215 0.01202 -2.71492 D15 2.61630 -0.00143 0.00000 -0.01794 -0.01773 2.59856 D16 -0.05208 0.00001 0.00000 0.00461 0.00469 -0.04739 D17 1.01225 -0.00010 0.00000 0.03508 0.03465 1.04690 D18 -1.96328 0.00002 0.00000 0.04796 0.04777 -1.91552 D19 -0.81840 -0.00117 0.00000 -0.01757 -0.01736 -0.83576 D20 1.31549 -0.00067 0.00000 -0.03468 -0.03448 1.28100 D21 -2.95803 -0.00040 0.00000 -0.03410 -0.03400 -2.99203 D22 1.29755 -0.00095 0.00000 0.00074 0.00039 1.29793 D23 -2.85176 -0.00045 0.00000 -0.01636 -0.01673 -2.86849 D24 -0.84209 -0.00018 0.00000 -0.01579 -0.01625 -0.85834 D25 -2.98111 -0.00066 0.00000 0.00166 0.00186 -2.97924 D26 -0.84723 -0.00016 0.00000 -0.01544 -0.01525 -0.86248 D27 1.16244 0.00011 0.00000 -0.01486 -0.01477 1.14767 D28 -1.03161 0.00008 0.00000 -0.03971 -0.03919 -1.07080 D29 1.94333 -0.00005 0.00000 -0.04612 -0.04585 1.89748 D30 0.95957 0.00083 0.00000 0.04987 0.04950 1.00908 D31 -1.17870 0.00032 0.00000 0.06344 0.06305 -1.11565 D32 3.09506 0.00002 0.00000 0.05869 0.05831 -3.12982 D33 3.12511 0.00034 0.00000 0.03128 0.03136 -3.12672 D34 0.98683 -0.00018 0.00000 0.04485 0.04491 1.03174 D35 -1.02259 -0.00047 0.00000 0.04010 0.04017 -0.98243 D36 -1.15412 0.00075 0.00000 0.03850 0.03888 -1.11524 D37 2.99079 0.00024 0.00000 0.05207 0.05243 3.04321 D38 0.98136 -0.00005 0.00000 0.04732 0.04768 1.02905 D39 -0.08079 -0.00012 0.00000 -0.01972 -0.01979 -0.10058 D40 -1.88022 -0.00102 0.00000 -0.00669 -0.00662 -1.88685 D41 1.73459 0.00042 0.00000 0.01586 0.01579 1.75038 D42 1.74086 0.00103 0.00000 -0.02342 -0.02357 1.71730 D43 -1.86746 -0.00053 0.00000 -0.03096 -0.03090 -1.89836 Item Value Threshold Converged? Maximum Force 0.009934 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.131333 0.001800 NO RMS Displacement 0.037558 0.001200 NO Predicted change in Energy=-1.555755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887688 -1.006876 0.341566 2 6 0 -2.307284 -0.657633 -0.872862 3 6 0 -0.916722 -0.756671 -1.062916 4 6 0 -0.093391 -1.195849 -0.032089 5 6 0 -0.520759 0.339162 1.352748 6 6 0 -1.891328 0.359142 1.603087 7 1 0 -2.522735 -1.867812 0.926474 8 1 0 -3.940077 -0.751337 0.531253 9 1 0 -2.910791 -0.141231 -1.638075 10 1 0 -0.472971 -0.329320 -1.977508 11 1 0 0.998249 -1.104488 -0.118506 12 1 0 -0.429515 -1.976032 0.671192 13 1 0 -0.089219 1.114361 0.701671 14 1 0 0.173606 -0.101243 2.084249 15 1 0 -2.495218 1.185216 1.198159 16 1 0 -2.290458 -0.107151 2.516542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390567 0.000000 3 C 2.433081 1.406980 0.000000 4 C 2.825496 2.428559 1.390451 0.000000 5 C 2.904593 3.023014 2.681989 2.111085 0.000000 6 C 2.109543 2.708722 3.049994 2.885199 1.393387 7 H 1.102959 2.179120 2.787756 2.696681 3.010042 8 H 1.099456 2.155535 3.417906 3.913047 3.681817 9 H 2.160753 1.102924 2.164691 3.410154 3.858503 10 H 3.415852 2.166273 1.102734 2.163240 3.397022 11 H 3.914295 3.419837 2.163331 1.098860 2.560488 12 H 2.662805 2.765556 2.175165 1.102846 2.415154 13 H 3.529978 3.246372 2.701719 2.423942 1.100482 14 H 3.637119 3.899858 3.394561 2.397569 1.100542 15 H 2.386011 2.778586 3.372689 3.598854 2.153646 16 H 2.428314 3.433857 3.888643 3.536649 2.164589 6 7 8 9 10 6 C 0.000000 7 H 2.411597 0.000000 8 H 2.565027 1.847045 0.000000 9 H 3.434356 3.115860 2.477427 0.000000 10 H 3.912336 3.873190 4.300326 2.468513 0.000000 11 H 3.668208 3.751263 4.993392 4.303202 2.494246 12 H 2.908326 2.111504 3.720686 3.854341 3.119160 13 H 2.151860 3.855631 4.282403 3.874556 3.067488 14 H 2.169660 3.425123 4.444863 4.834335 4.119217 15 H 1.100476 3.065216 2.506515 3.158541 4.058098 16 H 1.100516 2.383736 2.660374 4.200811 4.852742 11 12 13 14 15 11 H 0.000000 12 H 1.849790 0.000000 13 H 2.603568 3.109221 0.000000 14 H 2.557082 2.423905 1.859648 0.000000 15 H 4.379573 3.812913 2.457712 3.092370 0.000000 16 H 4.330560 3.218872 3.103433 2.501704 1.857492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371312 1.425657 0.503391 2 6 0 -1.241208 0.707717 -0.309948 3 6 0 -1.255416 -0.698998 -0.286598 4 6 0 -0.388324 -1.399487 0.544558 5 6 0 1.426531 -0.714009 -0.287969 6 6 0 1.465649 0.676880 -0.214297 7 1 0 -0.143680 1.098074 1.531687 8 1 0 -0.245461 2.505598 0.340010 9 1 0 -1.806028 1.229851 -1.100388 10 1 0 -1.842478 -1.237855 -1.048841 11 1 0 -0.273803 -2.486818 0.434605 12 1 0 -0.120602 -1.013277 1.542273 13 1 0 1.217404 -1.187984 -1.258883 14 1 0 2.004904 -1.326668 0.420075 15 1 0 1.352106 1.263089 -1.138696 16 1 0 2.042122 1.169427 0.583332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3384081 3.8702571 2.4655612 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0464639229 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112336676101 A.U. after 13 cycles Convg = 0.4414D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004467463 0.004281109 0.001084873 2 6 0.014853669 -0.002170457 0.000424292 3 6 -0.014228168 -0.001072373 0.004494707 4 6 -0.003829947 0.006728510 0.002483797 5 6 -0.002637609 -0.006249248 -0.003812895 6 6 0.000460940 -0.003839266 -0.004325925 7 1 0.001351036 0.002670052 -0.000527837 8 1 0.000051028 0.000367554 -0.000087815 9 1 0.001207367 -0.000806834 0.001023606 10 1 -0.000932875 -0.000490179 0.001560715 11 1 -0.000222530 0.000101391 -0.001038946 12 1 -0.000196856 0.002227523 -0.000366141 13 1 0.000743030 -0.000298418 0.000673760 14 1 -0.001219330 -0.000563755 -0.000626974 15 1 -0.000336173 -0.000240833 0.000176352 16 1 0.000468955 -0.000644774 -0.001135569 ------------------------------------------------------------------- Cartesian Forces: Max 0.014853669 RMS 0.003755215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016398495 RMS 0.002017062 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 15 16 17 Eigenvalues --- -0.07230 0.00595 0.01597 0.01789 0.02318 Eigenvalues --- 0.02427 0.03919 0.04014 0.04415 0.04839 Eigenvalues --- 0.05200 0.05459 0.06047 0.06480 0.06950 Eigenvalues --- 0.07178 0.07532 0.07764 0.07959 0.08267 Eigenvalues --- 0.08787 0.08858 0.09401 0.10993 0.15377 Eigenvalues --- 0.15641 0.18163 0.18757 0.30124 0.30903 Eigenvalues --- 0.31185 0.31598 0.31825 0.32537 0.32897 Eigenvalues --- 0.33555 0.33875 0.33877 0.36563 0.48417 Eigenvalues --- 0.54349 0.592341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 D15 D2 1 0.33974 0.32056 0.26357 0.24901 0.21764 D1 R7 D43 D12 D40 1 0.21267 0.19894 0.18991 -0.17468 0.17283 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02065 -0.07470 -0.00590 -0.07230 2 R2 -0.25318 0.32056 -0.00203 0.00595 3 R3 0.00220 -0.01720 -0.00010 0.01597 4 R4 0.00966 -0.00852 -0.00048 0.01789 5 R5 -0.18208 0.16785 -0.00109 0.02318 6 R6 -0.18966 0.07066 0.00015 0.02427 7 R7 -0.03016 0.19894 -0.00044 0.03919 8 R8 -0.00032 0.00763 -0.00120 0.04014 9 R9 0.02119 -0.08305 0.00008 0.04415 10 R10 -0.00029 0.00729 -0.00082 0.04839 11 R11 -0.27354 0.33974 0.00010 0.05200 12 R12 0.00286 -0.00278 -0.00047 0.05459 13 R13 0.00451 -0.01810 -0.00150 0.06047 14 R14 -0.19993 0.10723 0.00118 0.06480 15 R15 -0.18866 0.13839 -0.00021 0.06950 16 R16 0.01229 -0.10941 -0.00031 0.07178 17 R17 0.04530 -0.13807 0.00036 0.07532 18 R18 -0.16232 0.01320 0.00006 0.07764 19 R19 0.00646 -0.00700 0.00090 0.07959 20 R20 0.00412 -0.01201 0.00073 0.08267 21 R21 -0.16780 0.01558 0.00073 0.08787 22 R22 -0.23133 0.26357 0.00108 0.08858 23 R23 -0.08726 0.07087 0.00064 0.09401 24 R24 0.00148 -0.00286 -0.00116 0.10993 25 R25 0.00407 -0.00796 -0.00038 0.15377 26 A1 -0.01725 0.00719 0.00005 0.15641 27 A2 -0.02979 0.04756 0.00139 0.18163 28 A3 0.00920 0.03169 0.00111 0.18757 29 A4 0.02866 0.01751 -0.00100 0.30124 30 A5 -0.01720 -0.01289 -0.00006 0.30903 31 A6 -0.00810 -0.00530 0.00028 0.31185 32 A7 0.02970 0.01715 -0.00020 0.31598 33 A8 -0.01126 -0.00309 0.00270 0.31825 34 A9 -0.01549 -0.01555 0.00313 0.32537 35 A10 -0.02863 0.02707 0.00019 0.32897 36 A11 -0.00810 0.00894 0.00358 0.33555 37 A12 0.00505 0.02480 -0.00011 0.33875 38 A13 -0.01023 0.02893 -0.00003 0.33877 39 A14 -0.03213 0.03291 -0.01511 0.36563 40 A15 0.00481 0.01251 -0.00428 0.48417 41 A16 -0.01006 0.03032 0.00051 0.54349 42 A17 -0.03187 0.03664 -0.00811 0.59234 43 A18 0.00486 0.01385 0.000001000.00000 44 A19 0.05747 -0.04066 0.000001000.00000 45 A20 0.03090 -0.14333 0.000001000.00000 46 A21 -0.00436 -0.01331 0.000001000.00000 47 A22 0.03037 -0.00621 0.000001000.00000 48 A23 0.00406 0.00856 0.000001000.00000 49 A24 0.04332 -0.15395 0.000001000.00000 50 A25 0.03279 0.02370 0.000001000.00000 51 A26 0.02248 -0.10617 0.000001000.00000 52 A27 0.02863 -0.08616 0.000001000.00000 53 A28 0.03799 0.00608 0.000001000.00000 54 A29 0.02277 -0.06268 0.000001000.00000 55 A30 0.01888 -0.11706 0.000001000.00000 56 D1 -0.18929 0.21267 0.000001000.00000 57 D2 -0.21025 0.21764 0.000001000.00000 58 D3 -0.09851 -0.00842 0.000001000.00000 59 D4 -0.11947 -0.00345 0.000001000.00000 60 D5 0.00307 0.00761 0.000001000.00000 61 D6 -0.01492 0.01902 0.000001000.00000 62 D7 0.02286 0.00189 0.000001000.00000 63 D8 0.00487 0.01330 0.000001000.00000 64 D9 0.06419 0.00502 0.000001000.00000 65 D10 0.14813 -0.16441 0.000001000.00000 66 D11 0.08285 -0.00525 0.000001000.00000 67 D12 0.16679 -0.17468 0.000001000.00000 68 D13 -0.09876 0.07057 0.000001000.00000 69 D14 -0.01732 -0.11381 0.000001000.00000 70 D15 -0.18582 0.24901 0.000001000.00000 71 D16 -0.10438 0.06462 0.000001000.00000 72 D17 -0.11986 0.01672 0.000001000.00000 73 D18 -0.14082 0.02169 0.000001000.00000 74 D19 0.15480 -0.08391 0.000001000.00000 75 D20 0.16266 -0.07686 0.000001000.00000 76 D21 0.16946 -0.07039 0.000001000.00000 77 D22 0.15193 -0.11313 0.000001000.00000 78 D23 0.15979 -0.10608 0.000001000.00000 79 D24 0.16660 -0.09961 0.000001000.00000 80 D25 0.16818 -0.11640 0.000001000.00000 81 D26 0.17604 -0.10935 0.000001000.00000 82 D27 0.18285 -0.10288 0.000001000.00000 83 D28 0.07951 0.02024 0.000001000.00000 84 D29 0.09817 0.00997 0.000001000.00000 85 D30 -0.00191 -0.10295 0.000001000.00000 86 D31 -0.00928 -0.09465 0.000001000.00000 87 D32 -0.01667 -0.09791 0.000001000.00000 88 D33 -0.02125 -0.07376 0.000001000.00000 89 D34 -0.02862 -0.06546 0.000001000.00000 90 D35 -0.03601 -0.06872 0.000001000.00000 91 D36 -0.00545 -0.08300 0.000001000.00000 92 D37 -0.01281 -0.07470 0.000001000.00000 93 D38 -0.02020 -0.07796 0.000001000.00000 94 D39 -0.09513 0.11373 0.000001000.00000 95 D40 -0.14312 0.17283 0.000001000.00000 96 D41 -0.06168 -0.01155 0.000001000.00000 97 D42 -0.05076 0.01147 0.000001000.00000 98 D43 -0.13782 0.18991 0.000001000.00000 RFO step: Lambda0=4.780831746D-04 Lambda=-1.65839657D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03238601 RMS(Int)= 0.00071542 Iteration 2 RMS(Cart)= 0.00073013 RMS(Int)= 0.00019835 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00019835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62779 -0.00378 0.00000 -0.00997 -0.01000 2.61779 R2 3.98646 -0.00239 0.00000 0.00548 0.00573 3.99218 R3 2.08429 -0.00083 0.00000 -0.00266 -0.00254 2.08175 R4 2.07767 0.00084 0.00000 -0.00026 -0.00031 2.07736 R5 4.50891 -0.00050 0.00000 0.01561 0.01576 4.52467 R6 4.58885 -0.00133 0.00000 -0.04333 -0.04340 4.54545 R7 2.65881 -0.01640 0.00000 -0.00957 -0.00961 2.64920 R8 2.08422 -0.00175 0.00000 -0.00134 -0.00134 2.08288 R9 2.62757 -0.00427 0.00000 -0.00971 -0.00971 2.61786 R10 2.08387 -0.00186 0.00000 -0.00138 -0.00138 2.08249 R11 3.98937 -0.00325 0.00000 -0.01144 -0.01142 3.97795 R12 2.07654 -0.00013 0.00000 0.00021 0.00021 2.07675 R13 2.08408 -0.00089 0.00000 -0.00220 -0.00210 2.08197 R14 4.58059 -0.00113 0.00000 -0.01896 -0.01894 4.56165 R15 4.53075 -0.00135 0.00000 -0.02974 -0.02958 4.50117 R16 2.63312 -0.00241 0.00000 -0.01277 -0.01255 2.62057 R17 5.68815 -0.00353 0.00000 -0.11012 -0.11031 5.57784 R18 4.56398 -0.00038 0.00000 -0.10468 -0.10485 4.45912 R19 2.07961 0.00024 0.00000 -0.00028 -0.00029 2.07932 R20 2.07972 -0.00032 0.00000 0.00086 0.00078 2.08050 R21 4.55726 -0.00023 0.00000 -0.09500 -0.09517 4.46208 R22 4.84720 -0.00138 0.00000 0.00294 0.00302 4.85022 R23 5.49594 -0.00320 0.00000 -0.05928 -0.05939 5.43655 R24 2.07960 0.00017 0.00000 -0.00044 -0.00051 2.07909 R25 2.07967 -0.00018 0.00000 0.00070 0.00073 2.08040 A1 2.11890 -0.00080 0.00000 -0.00600 -0.00574 2.11316 A2 2.08497 0.00035 0.00000 0.00619 0.00611 2.09109 A3 1.98958 -0.00008 0.00000 0.01033 0.00987 1.99945 A4 2.10925 0.00139 0.00000 0.00498 0.00467 2.11392 A5 2.08878 -0.00038 0.00000 -0.00086 -0.00073 2.08805 A6 2.07150 -0.00094 0.00000 -0.00299 -0.00287 2.06863 A7 2.10286 0.00160 0.00000 0.00774 0.00747 2.11033 A8 2.07427 -0.00097 0.00000 -0.00400 -0.00390 2.07036 A9 2.09324 -0.00058 0.00000 -0.00371 -0.00357 2.08967 A10 2.09865 0.00020 0.00000 -0.00187 -0.00225 2.09640 A11 2.11266 -0.00065 0.00000 -0.00210 -0.00152 2.11114 A12 1.99516 -0.00012 0.00000 0.00464 0.00448 1.99964 A13 2.07363 -0.00040 0.00000 0.01524 0.01529 2.08891 A14 2.10240 0.00014 0.00000 -0.00813 -0.00804 2.09437 A15 2.01276 0.00003 0.00000 -0.00490 -0.00497 2.00779 A16 2.07650 -0.00027 0.00000 0.01511 0.01510 2.09160 A17 2.09415 0.00021 0.00000 -0.00440 -0.00458 2.08956 A18 2.00915 0.00007 0.00000 -0.00036 -0.00041 2.00873 A19 1.73401 -0.00024 0.00000 0.02846 0.02793 1.76194 A20 1.60285 0.00126 0.00000 -0.05410 -0.05377 1.54907 A21 1.77054 0.00018 0.00000 -0.00112 -0.00119 1.76935 A22 1.70801 0.00003 0.00000 0.03896 0.03822 1.74623 A23 1.76424 -0.00026 0.00000 0.00762 0.00782 1.77207 A24 1.60517 0.00162 0.00000 -0.05132 -0.05097 1.55420 A25 1.90435 -0.00124 0.00000 0.00905 0.00862 1.91297 A26 1.61552 0.00091 0.00000 -0.00477 -0.00476 1.61076 A27 1.58811 0.00092 0.00000 -0.01092 -0.01079 1.57732 A28 1.92608 -0.00126 0.00000 -0.00092 -0.00119 1.92489 A29 1.57765 0.00084 0.00000 0.00596 0.00594 1.58360 A30 1.62152 0.00049 0.00000 -0.02691 -0.02691 1.59461 D1 -0.66293 -0.00034 0.00000 0.01871 0.01850 -0.64443 D2 2.65784 -0.00070 0.00000 0.01175 0.01169 2.66953 D3 2.94762 0.00099 0.00000 -0.00992 -0.01005 2.93757 D4 -0.01479 0.00063 0.00000 -0.01688 -0.01686 -0.03166 D5 -0.01010 -0.00002 0.00000 -0.00018 -0.00015 -0.01025 D6 -2.98025 -0.00028 0.00000 0.00007 0.00026 -2.97999 D7 2.95405 0.00039 0.00000 0.00692 0.00679 2.96084 D8 -0.01610 0.00014 0.00000 0.00717 0.00721 -0.00889 D9 -2.95170 -0.00081 0.00000 0.00118 0.00142 -2.95028 D10 0.62393 0.00077 0.00000 -0.00173 -0.00154 0.62239 D11 0.01659 -0.00058 0.00000 0.00091 0.00098 0.01757 D12 -2.69097 0.00099 0.00000 -0.00200 -0.00197 -2.69295 D13 -0.06897 0.00036 0.00000 0.01827 0.01831 -0.05066 D14 -2.71492 0.00030 0.00000 -0.00483 -0.00487 -2.71979 D15 2.59856 -0.00015 0.00000 0.02229 0.02247 2.62103 D16 -0.04739 -0.00021 0.00000 -0.00081 -0.00071 -0.04810 D17 1.04690 0.00081 0.00000 -0.02944 -0.02962 1.01728 D18 -1.91552 0.00045 0.00000 -0.03640 -0.03643 -1.95195 D19 -0.83576 0.00098 0.00000 0.00567 0.00590 -0.82986 D20 1.28100 0.00075 0.00000 0.02457 0.02474 1.30575 D21 -2.99203 0.00089 0.00000 0.02372 0.02384 -2.96820 D22 1.29793 0.00040 0.00000 -0.00806 -0.00821 1.28972 D23 -2.86849 0.00017 0.00000 0.01083 0.01063 -2.85785 D24 -0.85834 0.00031 0.00000 0.00999 0.00973 -0.84861 D25 -2.97924 0.00063 0.00000 -0.01047 -0.01030 -2.98955 D26 -0.86248 0.00041 0.00000 0.00843 0.00854 -0.85394 D27 1.14767 0.00055 0.00000 0.00758 0.00764 1.15531 D28 -1.07080 -0.00103 0.00000 0.03531 0.03560 -1.03520 D29 1.89748 -0.00081 0.00000 0.03505 0.03517 1.93265 D30 1.00908 -0.00118 0.00000 -0.04892 -0.04920 0.95988 D31 -1.11565 -0.00082 0.00000 -0.06590 -0.06616 -1.18182 D32 -3.12982 -0.00094 0.00000 -0.06017 -0.06046 3.09291 D33 -3.12672 -0.00104 0.00000 -0.03607 -0.03597 3.12050 D34 1.03174 -0.00068 0.00000 -0.05305 -0.05293 0.97881 D35 -0.98243 -0.00080 0.00000 -0.04731 -0.04722 -1.02965 D36 -1.11524 -0.00083 0.00000 -0.04226 -0.04203 -1.15728 D37 3.04321 -0.00046 0.00000 -0.05924 -0.05900 2.98421 D38 1.02905 -0.00058 0.00000 -0.05351 -0.05329 0.97576 D39 -0.10058 0.00032 0.00000 0.02514 0.02511 -0.07547 D40 -1.88685 0.00023 0.00000 0.01073 0.01078 -1.87607 D41 1.75038 0.00018 0.00000 -0.01238 -0.01240 1.73798 D42 1.71730 0.00045 0.00000 0.03269 0.03264 1.74994 D43 -1.89836 -0.00006 0.00000 0.03670 0.03680 -1.86156 Item Value Threshold Converged? Maximum Force 0.016398 0.000450 NO RMS Force 0.002017 0.000300 NO Maximum Displacement 0.103486 0.001800 NO RMS Displacement 0.032076 0.001200 NO Predicted change in Energy=-6.513439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889424 -0.989423 0.334009 2 6 0 -2.311760 -0.677125 -0.885727 3 6 0 -0.926034 -0.770759 -1.076269 4 6 0 -0.090998 -1.167594 -0.044606 5 6 0 -0.522241 0.327646 1.372956 6 6 0 -1.888013 0.363590 1.610526 7 1 0 -2.504724 -1.817839 0.949877 8 1 0 -3.940450 -0.728955 0.523595 9 1 0 -2.919472 -0.195993 -1.669358 10 1 0 -0.492610 -0.368177 -2.006046 11 1 0 0.998456 -1.065756 -0.146845 12 1 0 -0.413619 -1.927031 0.685454 13 1 0 -0.055807 1.109688 0.755243 14 1 0 0.150104 -0.156001 2.098309 15 1 0 -2.489636 1.198335 1.221030 16 1 0 -2.300071 -0.132367 2.502837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385274 0.000000 3 C 2.427262 1.401896 0.000000 4 C 2.829538 2.424836 1.385313 0.000000 5 C 2.901317 3.051818 2.714452 2.105041 0.000000 6 C 2.112573 2.737504 3.070997 2.883271 1.386746 7 H 1.101617 2.169771 2.773790 2.690332 2.951667 8 H 1.099291 2.154415 3.412919 3.915806 3.677223 9 H 2.154974 1.102215 2.157755 3.403541 3.908528 10 H 3.406835 2.158673 1.102004 2.155831 3.450030 11 H 3.918247 3.413871 2.157432 1.098969 2.562008 12 H 2.670625 2.762937 2.168687 1.101733 2.359667 13 H 3.551492 3.312825 2.765468 2.413921 1.100328 14 H 3.611936 3.903437 3.407924 2.381919 1.100954 15 H 2.394352 2.826201 3.405843 3.599016 2.156808 16 H 2.405348 3.432094 3.886583 3.527203 2.156135 6 7 8 9 10 6 C 0.000000 7 H 2.361233 0.000000 8 H 2.566626 1.851673 0.000000 9 H 3.483487 3.108503 2.476991 0.000000 10 H 3.944899 3.858446 4.291485 2.456148 0.000000 11 H 3.669208 3.747092 4.995569 4.292399 2.483249 12 H 2.876898 2.110584 3.728287 3.849796 3.111340 13 H 2.155261 3.821713 4.304035 3.972916 3.162214 14 H 2.159127 3.335973 4.420479 4.859960 4.159787 15 H 1.100207 3.028375 2.511119 3.237785 4.105617 16 H 1.100902 2.300953 2.638970 4.218403 4.863389 11 12 13 14 15 11 H 0.000000 12 H 1.851613 0.000000 13 H 2.580270 3.058523 0.000000 14 H 2.566724 2.334629 1.856932 0.000000 15 H 4.377667 3.790066 2.479584 3.093876 0.000000 16 H 4.332702 3.175280 3.103789 2.483457 1.857346 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388204 1.420392 0.488371 2 6 0 -1.272549 0.688761 -0.287280 3 6 0 -1.263733 -0.712989 -0.269084 4 6 0 -0.360445 -1.408858 0.517636 5 6 0 1.450598 -0.688911 -0.277977 6 6 0 1.464218 0.696726 -0.224235 7 1 0 -0.104194 1.083360 1.497978 8 1 0 -0.278224 2.501074 0.319635 9 1 0 -1.882392 1.201422 -1.048954 10 1 0 -1.872937 -1.254411 -1.010802 11 1 0 -0.240208 -2.493843 0.390814 12 1 0 -0.057157 -1.026687 1.505450 13 1 0 1.280412 -1.195298 -1.239918 14 1 0 2.017027 -1.274101 0.462840 15 1 0 1.352840 1.281576 -1.149439 16 1 0 2.005522 1.206182 0.587816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3874622 3.8390130 2.4384896 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0632605457 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111769660474 A.U. after 13 cycles Convg = 0.4683D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002288461 0.001819407 0.002948413 2 6 0.008676591 -0.000107354 -0.000881294 3 6 -0.008731385 0.000752447 0.001509595 4 6 -0.001219685 0.002472330 0.003552912 5 6 0.001642436 -0.002685171 -0.003187133 6 6 -0.002747905 -0.001832850 -0.002648619 7 1 0.000188936 0.000189925 -0.000511191 8 1 0.000084391 -0.000137235 -0.000214079 9 1 0.000586732 -0.000010213 0.000452374 10 1 -0.000433743 0.000026950 0.000567654 11 1 -0.000130116 0.000065208 -0.000505581 12 1 0.000023282 -0.000185010 -0.000572419 13 1 -0.000109628 -0.000080957 0.000303621 14 1 -0.000501749 -0.000188919 -0.000213089 15 1 0.000173762 -0.000347945 -0.000314526 16 1 0.000209619 0.000249389 -0.000286639 ------------------------------------------------------------------- Cartesian Forces: Max 0.008731385 RMS 0.002206027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009167849 RMS 0.001095650 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 14 15 16 17 18 Eigenvalues --- -0.03639 -0.01894 0.01179 0.01602 0.01807 Eigenvalues --- 0.02404 0.02677 0.03923 0.04367 0.04464 Eigenvalues --- 0.05009 0.05186 0.05425 0.06265 0.06651 Eigenvalues --- 0.06910 0.07365 0.07823 0.08002 0.08230 Eigenvalues --- 0.08774 0.09009 0.09389 0.10948 0.15005 Eigenvalues --- 0.15660 0.17004 0.18699 0.30219 0.31004 Eigenvalues --- 0.31465 0.31743 0.31910 0.32712 0.32965 Eigenvalues --- 0.33764 0.33875 0.33877 0.46371 0.49438 Eigenvalues --- 0.54453 0.616711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 D29 R15 D4 1 0.30364 0.28028 0.24943 0.24571 -0.24541 D18 R6 R5 D11 R14 1 -0.24156 0.23191 0.22643 0.20715 0.18482 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 0.8721 Tangent TS vect // Eig F Eigenval 1 R1 0.02095 -0.06939 -0.00151 -0.01894 2 R2 -0.25367 0.25308 -0.00495 -0.03639 3 R3 0.00266 -0.01868 0.00005 0.01179 4 R4 0.00967 -0.00381 -0.00008 0.01602 5 R5 -0.18233 0.11689 -0.00029 0.01807 6 R6 -0.18600 0.03842 0.00007 0.02404 7 R7 -0.02984 0.01559 0.00106 0.02677 8 R8 -0.00022 -0.00206 -0.00007 0.03923 9 R9 0.02226 -0.07375 0.00040 0.04367 10 R10 -0.00019 -0.00193 0.00049 0.04464 11 R11 -0.27263 0.26235 0.00073 0.05009 12 R12 0.00287 -0.00344 0.00000 0.05186 13 R13 0.00423 -0.01973 -0.00001 0.05425 14 R14 -0.19884 0.06485 0.00022 0.06265 15 R15 -0.18465 0.10201 0.00052 0.06651 16 R16 0.01369 -0.08495 0.00004 0.06910 17 R17 0.05540 -0.12456 0.00026 0.07365 18 R18 -0.15278 0.08210 0.00005 0.07823 19 R19 0.00709 -0.00609 0.00025 0.08002 20 R20 0.00366 -0.01152 -0.00037 0.08230 21 R21 -0.15891 0.07204 0.00074 0.08774 22 R22 -0.23094 0.25138 -0.00017 0.09009 23 R23 -0.08218 0.11579 0.00026 0.09389 24 R24 0.00153 -0.00390 -0.00070 0.10948 25 R25 0.00419 -0.00957 -0.00141 0.15005 26 A1 -0.01580 0.01714 -0.00001 0.15660 27 A2 -0.02978 0.03359 -0.00176 0.17004 28 A3 0.00954 0.02539 0.00034 0.18699 29 A4 0.02605 0.02605 -0.00015 0.30219 30 A5 -0.01607 -0.01247 0.00003 0.31004 31 A6 -0.00691 -0.01429 -0.00006 0.31465 32 A7 0.02775 0.02816 0.00003 0.31743 33 A8 -0.01045 -0.01390 -0.00084 0.31910 34 A9 -0.01442 -0.01527 0.00051 0.32712 35 A10 -0.02905 0.01731 0.00002 0.32965 36 A11 -0.00771 0.01392 0.00057 0.33764 37 A12 0.00529 0.02648 0.00000 0.33875 38 A13 -0.01213 0.02011 -0.00006 0.33877 39 A14 -0.03105 0.02359 -0.00569 0.46371 40 A15 0.00578 0.02456 -0.00507 0.49438 41 A16 -0.01207 0.02674 0.00025 0.54453 42 A17 -0.02958 0.02529 -0.00473 0.61671 43 A18 0.00566 0.02195 0.000001000.00000 44 A19 0.05535 -0.11503 0.000001000.00000 45 A20 0.03452 -0.07705 0.000001000.00000 46 A21 -0.00384 0.01428 0.000001000.00000 47 A22 0.02715 -0.07686 0.000001000.00000 48 A23 0.00520 0.01476 0.000001000.00000 49 A24 0.04653 -0.07592 0.000001000.00000 50 A25 0.03234 0.00657 0.000001000.00000 51 A26 0.02229 -0.09147 0.000001000.00000 52 A27 0.03013 -0.06812 0.000001000.00000 53 A28 0.03736 -0.00709 0.000001000.00000 54 A29 0.02304 -0.05782 0.000001000.00000 55 A30 0.02055 -0.09965 0.000001000.00000 56 D1 -0.19183 0.24722 0.000001000.00000 57 D2 -0.21186 0.25352 0.000001000.00000 58 D3 -0.09947 0.04104 0.000001000.00000 59 D4 -0.11950 0.04734 0.000001000.00000 60 D5 0.00347 0.01021 0.000001000.00000 61 D6 -0.01413 0.01857 0.000001000.00000 62 D7 0.02235 0.00410 0.000001000.00000 63 D8 0.00475 0.01246 0.000001000.00000 64 D9 0.06605 -0.02472 0.000001000.00000 65 D10 0.14965 -0.18658 0.000001000.00000 66 D11 0.08429 -0.03297 0.000001000.00000 67 D12 0.16789 -0.19483 0.000001000.00000 68 D13 -0.10072 0.09672 0.000001000.00000 69 D14 -0.01667 -0.08493 0.000001000.00000 70 D15 -0.18882 0.26675 0.000001000.00000 71 D16 -0.10477 0.08510 0.000001000.00000 72 D17 -0.12008 0.08787 0.000001000.00000 73 D18 -0.14011 0.09417 0.000001000.00000 74 D19 0.15768 -0.14310 0.000001000.00000 75 D20 0.16405 -0.14137 0.000001000.00000 76 D21 0.17098 -0.12380 0.000001000.00000 77 D22 0.15402 -0.15270 0.000001000.00000 78 D23 0.16040 -0.15097 0.000001000.00000 79 D24 0.16733 -0.13340 0.000001000.00000 80 D25 0.17082 -0.14206 0.000001000.00000 81 D26 0.17719 -0.14033 0.000001000.00000 82 D27 0.18412 -0.12276 0.000001000.00000 83 D28 0.07935 -0.05207 0.000001000.00000 84 D29 0.09759 -0.06032 0.000001000.00000 85 D30 0.00094 -0.08165 0.000001000.00000 86 D31 -0.00470 -0.06446 0.000001000.00000 87 D32 -0.01249 -0.08345 0.000001000.00000 88 D33 -0.01870 -0.08581 0.000001000.00000 89 D34 -0.02434 -0.06861 0.000001000.00000 90 D35 -0.03212 -0.08761 0.000001000.00000 91 D36 -0.00278 -0.07407 0.000001000.00000 92 D37 -0.00842 -0.05687 0.000001000.00000 93 D38 -0.01621 -0.07587 0.000001000.00000 94 D39 -0.09651 0.13322 0.000001000.00000 95 D40 -0.14462 0.19725 0.000001000.00000 96 D41 -0.06058 0.01560 0.000001000.00000 97 D42 -0.05260 0.03269 0.000001000.00000 98 D43 -0.14070 0.20272 0.000001000.00000 RFO step: Lambda0=1.197336605D-04 Lambda=-3.70520999D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.03797644 RMS(Int)= 0.00087827 Iteration 2 RMS(Cart)= 0.00067917 RMS(Int)= 0.00023762 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00023762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61779 -0.00053 0.00000 0.00578 0.00576 2.62355 R2 3.99218 -0.00200 0.00000 -0.07672 -0.07671 3.91548 R3 2.08175 -0.00031 0.00000 0.00127 0.00131 2.08307 R4 2.07736 0.00035 0.00000 0.00154 0.00168 2.07904 R5 4.52467 -0.00077 0.00000 -0.06353 -0.06335 4.46132 R6 4.54545 -0.00080 0.00000 -0.06791 -0.06782 4.47763 R7 2.64920 -0.00917 0.00000 -0.04903 -0.04882 2.60038 R8 2.08288 -0.00065 0.00000 -0.00351 -0.00351 2.07938 R9 2.61786 -0.00050 0.00000 0.00948 0.00971 2.62757 R10 2.08249 -0.00064 0.00000 -0.00341 -0.00341 2.07907 R11 3.97795 -0.00251 0.00000 -0.08441 -0.08431 3.89364 R12 2.07675 -0.00008 0.00000 0.00049 0.00049 2.07724 R13 2.08197 -0.00027 0.00000 0.00082 0.00094 2.08291 R14 4.56165 -0.00093 0.00000 -0.05378 -0.05379 4.50786 R15 4.50117 -0.00091 0.00000 -0.07033 -0.07009 4.43108 R16 2.62057 0.00032 0.00000 0.01591 0.01599 2.63656 R17 5.57784 -0.00062 0.00000 -0.00940 -0.00969 5.56815 R18 4.45912 0.00028 0.00000 0.00888 0.00874 4.46786 R19 2.07932 0.00018 0.00000 -0.00346 -0.00346 2.07586 R20 2.08050 0.00006 0.00000 -0.00054 -0.00065 2.07985 R21 4.46208 0.00020 0.00000 0.00417 0.00423 4.46631 R22 4.85022 -0.00085 0.00000 -0.02819 -0.02843 4.82179 R23 5.43655 -0.00059 0.00000 0.03659 0.03641 5.47296 R24 2.07909 0.00012 0.00000 -0.00503 -0.00512 2.07397 R25 2.08040 -0.00004 0.00000 -0.00156 -0.00161 2.07879 A1 2.11316 -0.00014 0.00000 0.01822 0.01856 2.13171 A2 2.09109 -0.00006 0.00000 -0.01344 -0.01311 2.07797 A3 1.99945 -0.00001 0.00000 -0.01390 -0.01472 1.98472 A4 2.11392 0.00082 0.00000 -0.00375 -0.00419 2.10973 A5 2.08805 -0.00022 0.00000 0.00061 0.00046 2.08850 A6 2.06863 -0.00053 0.00000 -0.00292 -0.00307 2.06556 A7 2.11033 0.00086 0.00000 0.00128 0.00109 2.11142 A8 2.07036 -0.00057 0.00000 -0.00609 -0.00637 2.06399 A9 2.08967 -0.00023 0.00000 -0.00153 -0.00184 2.08783 A10 2.09640 0.00005 0.00000 -0.02035 -0.02030 2.07610 A11 2.11114 -0.00019 0.00000 0.01739 0.01782 2.12896 A12 1.99964 -0.00001 0.00000 -0.00443 -0.00510 1.99454 A13 2.08891 -0.00035 0.00000 0.00803 0.00787 2.09679 A14 2.09437 -0.00011 0.00000 -0.00925 -0.00913 2.08523 A15 2.00779 0.00020 0.00000 -0.00760 -0.00769 2.00010 A16 2.09160 -0.00023 0.00000 0.00342 0.00334 2.09493 A17 2.08956 -0.00010 0.00000 0.00120 0.00140 2.09096 A18 2.00873 0.00015 0.00000 -0.00498 -0.00502 2.00372 A19 1.76194 -0.00100 0.00000 -0.03604 -0.03652 1.72543 A20 1.54907 0.00113 0.00000 0.03838 0.03876 1.58783 A21 1.76935 0.00045 0.00000 0.02418 0.02418 1.79353 A22 1.74623 -0.00087 0.00000 -0.03543 -0.03572 1.71051 A23 1.77207 -0.00009 0.00000 0.01459 0.01402 1.78609 A24 1.55420 0.00141 0.00000 0.04478 0.04514 1.59934 A25 1.91297 -0.00067 0.00000 0.00310 0.00286 1.91583 A26 1.61076 0.00067 0.00000 0.01273 0.01271 1.62348 A27 1.57732 0.00070 0.00000 0.00260 0.00263 1.57995 A28 1.92489 -0.00058 0.00000 -0.00425 -0.00448 1.92041 A29 1.58360 0.00052 0.00000 0.00381 0.00389 1.58749 A30 1.59461 0.00055 0.00000 0.00058 0.00057 1.59518 D1 -0.64443 0.00029 0.00000 0.00385 0.00388 -0.64055 D2 2.66953 -0.00010 0.00000 0.04524 0.04529 2.71482 D3 2.93757 0.00084 0.00000 0.03130 0.03147 2.96903 D4 -0.03166 0.00045 0.00000 0.07269 0.07288 0.04122 D5 -0.01025 0.00003 0.00000 0.00454 0.00453 -0.00572 D6 -2.97999 -0.00037 0.00000 0.04684 0.04674 -2.93324 D7 2.96084 0.00045 0.00000 -0.03606 -0.03600 2.92484 D8 -0.00889 0.00005 0.00000 0.00623 0.00620 -0.00269 D9 -2.95028 -0.00051 0.00000 -0.01691 -0.01713 -2.96741 D10 0.62239 -0.00009 0.00000 0.00412 0.00420 0.62659 D11 0.01757 -0.00014 0.00000 -0.06011 -0.06035 -0.04278 D12 -2.69295 0.00028 0.00000 -0.03907 -0.03901 -2.73196 D13 -0.05066 0.00022 0.00000 0.03479 0.03487 -0.01579 D14 -2.71979 0.00061 0.00000 0.03696 0.03686 -2.68293 D15 2.62103 -0.00036 0.00000 0.01168 0.01190 2.63293 D16 -0.04810 0.00003 0.00000 0.01384 0.01389 -0.03421 D17 1.01728 0.00099 0.00000 0.03177 0.03152 1.04880 D18 -1.95195 0.00060 0.00000 0.07316 0.07293 -1.87901 D19 -0.82986 -0.00002 0.00000 -0.04042 -0.04010 -0.86996 D20 1.30575 -0.00019 0.00000 -0.03603 -0.03584 1.26991 D21 -2.96820 0.00000 0.00000 -0.04088 -0.04071 -3.00891 D22 1.28972 -0.00001 0.00000 -0.01693 -0.01712 1.27260 D23 -2.85785 -0.00018 0.00000 -0.01254 -0.01286 -2.87071 D24 -0.84861 0.00000 0.00000 -0.01739 -0.01773 -0.86634 D25 -2.98955 0.00025 0.00000 -0.02135 -0.02085 -3.01040 D26 -0.85394 0.00008 0.00000 -0.01696 -0.01659 -0.87053 D27 1.15531 0.00026 0.00000 -0.02181 -0.02147 1.13384 D28 -1.03520 -0.00119 0.00000 -0.03123 -0.03110 -1.06630 D29 1.93265 -0.00083 0.00000 -0.07442 -0.07432 1.85834 D30 0.95988 -0.00020 0.00000 0.00830 0.00810 0.96798 D31 -1.18182 0.00008 0.00000 -0.00708 -0.00721 -1.18902 D32 3.09291 -0.00017 0.00000 0.00008 -0.00004 3.09287 D33 3.12050 -0.00049 0.00000 -0.02145 -0.02178 3.09872 D34 0.97881 -0.00022 0.00000 -0.03683 -0.03709 0.94172 D35 -1.02965 -0.00047 0.00000 -0.02967 -0.02992 -1.05957 D36 -1.15728 -0.00020 0.00000 -0.01514 -0.01488 -1.17216 D37 2.98421 0.00007 0.00000 -0.03052 -0.03019 2.95402 D38 0.97576 -0.00018 0.00000 -0.02336 -0.02302 0.95274 D39 -0.07547 0.00016 0.00000 0.01617 0.01620 -0.05927 D40 -1.87607 0.00001 0.00000 0.01247 0.01261 -1.86346 D41 1.73798 0.00040 0.00000 0.01464 0.01460 1.75258 D42 1.74994 0.00036 0.00000 0.03849 0.03846 1.78840 D43 -1.86156 -0.00022 0.00000 0.01537 0.01549 -1.84606 Item Value Threshold Converged? Maximum Force 0.009168 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.144884 0.001800 NO RMS Displacement 0.038187 0.001200 NO Predicted change in Energy=-3.124128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873384 -1.006800 0.356854 2 6 0 -2.298326 -0.666465 -0.860075 3 6 0 -0.937936 -0.754476 -1.047528 4 6 0 -0.100340 -1.179909 -0.022447 5 6 0 -0.522980 0.314027 1.332130 6 6 0 -1.897610 0.364395 1.565489 7 1 0 -2.497745 -1.842582 0.969598 8 1 0 -3.934153 -0.772445 0.530760 9 1 0 -2.896498 -0.134886 -1.615326 10 1 0 -0.505019 -0.291507 -1.946793 11 1 0 0.987209 -1.081746 -0.148577 12 1 0 -0.404872 -1.959632 0.694631 13 1 0 -0.038950 1.086501 0.719187 14 1 0 0.135543 -0.160022 2.075744 15 1 0 -2.495742 1.184893 1.148933 16 1 0 -2.315495 -0.097108 2.472406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388320 0.000000 3 C 2.404561 1.376062 0.000000 4 C 2.804212 2.407568 1.390450 0.000000 5 C 2.867079 2.986466 2.641337 2.060424 0.000000 6 C 2.071982 2.665822 3.000118 2.852472 1.395206 7 H 1.102312 2.184198 2.772324 2.677842 2.946538 8 H 1.100180 2.149786 3.386537 3.894892 3.668612 9 H 2.156446 1.100360 2.131256 3.383465 3.810854 10 H 3.380471 2.130141 1.100198 2.157807 3.334416 11 H 3.894259 3.387244 2.149744 1.099231 2.534037 12 H 2.667495 2.770299 2.184417 1.102228 2.364292 13 H 3.542204 3.266763 2.705301 2.385457 1.098499 14 H 3.567248 3.846978 3.355677 2.344828 1.100608 15 H 2.360831 2.739090 3.318487 3.564039 2.164200 16 H 2.369460 3.380813 3.836632 3.507658 2.163879 6 7 8 9 10 6 C 0.000000 7 H 2.363471 0.000000 8 H 2.551583 1.844191 0.000000 9 H 3.371149 3.123629 2.467568 0.000000 10 H 3.834794 3.857736 4.257761 2.419417 0.000000 11 H 3.653974 3.738193 4.977646 4.258060 2.466739 12 H 2.896163 2.114101 3.727209 3.856657 3.125666 13 H 2.166168 3.832480 4.320161 3.886813 3.037034 14 H 2.160807 3.314932 4.395960 4.776809 4.075343 15 H 1.097496 3.032783 2.506459 3.089264 3.965635 16 H 1.100051 2.310482 2.616510 4.128989 4.779639 11 12 13 14 15 11 H 0.000000 12 H 1.849209 0.000000 13 H 2.550943 3.068131 0.000000 14 H 2.553922 2.331978 1.850544 0.000000 15 H 4.353405 3.803441 2.496035 3.097005 0.000000 16 H 4.329772 3.206238 3.107631 2.483725 1.851377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427822 -1.391521 0.509452 2 6 0 1.267136 -0.631991 -0.294352 3 6 0 1.205313 0.742604 -0.279808 4 6 0 0.296755 1.409514 0.534505 5 6 0 -1.434092 0.641616 -0.277805 6 6 0 -1.395392 -0.752523 -0.239335 7 1 0 0.143267 -1.073363 1.525767 8 1 0 0.384473 -2.480398 0.358244 9 1 0 1.844994 -1.120583 -1.093195 10 1 0 1.738812 1.296357 -1.066682 11 1 0 0.158240 2.491911 0.402073 12 1 0 0.028767 1.037606 1.536889 13 1 0 -1.291272 1.171265 -1.229527 14 1 0 -2.036466 1.187336 0.464268 15 1 0 -1.236816 -1.323295 -1.163225 16 1 0 -1.939252 -1.293023 0.549453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3953688 3.9879689 2.5267318 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8367260832 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.110712030761 A.U. after 17 cycles Convg = 0.3129D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363355 0.007301931 0.017761211 2 6 -0.004538924 0.002444967 -0.005939721 3 6 0.004049027 0.001363276 -0.006853090 4 6 0.002974137 0.009943012 0.015365820 5 6 0.009401700 -0.013791002 -0.009316685 6 6 -0.013387672 -0.011558794 -0.008709986 7 1 0.000220920 -0.001176899 -0.003046395 8 1 -0.000050387 0.000470905 0.000372243 9 1 -0.002557613 -0.001377696 -0.001358239 10 1 0.002097263 -0.001748902 -0.002050249 11 1 0.000798764 -0.000299369 0.000169697 12 1 -0.000581162 -0.001312057 -0.002924399 13 1 -0.000762348 0.002801013 0.000678505 14 1 -0.000236669 0.001698901 0.002770013 15 1 0.000751956 0.003794198 0.000833042 16 1 0.001457652 0.001446516 0.002248230 ------------------------------------------------------------------- Cartesian Forces: Max 0.017761211 RMS 0.005920848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010066000 RMS 0.002402625 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 14 15 16 17 18 19 Eigenvalues --- -0.03666 0.00661 0.01214 0.01618 0.01797 Eigenvalues --- 0.02439 0.03170 0.03962 0.04400 0.04519 Eigenvalues --- 0.05071 0.05221 0.05515 0.06310 0.06939 Eigenvalues --- 0.07119 0.07459 0.07718 0.07965 0.08239 Eigenvalues --- 0.08801 0.09200 0.09519 0.10940 0.14870 Eigenvalues --- 0.15481 0.16875 0.18580 0.29951 0.30824 Eigenvalues --- 0.31215 0.31609 0.31753 0.32655 0.32881 Eigenvalues --- 0.33764 0.33875 0.33878 0.46697 0.50372 Eigenvalues --- 0.54206 0.639741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 R15 R5 1 0.41980 0.39293 0.24971 0.23584 0.22593 R6 D14 R14 D1 A24 1 0.20248 -0.19113 0.19039 0.18514 -0.17570 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01983 -0.08245 -0.01215 -0.03666 2 R2 -0.24659 0.39293 0.00019 0.00661 3 R3 0.00280 -0.01719 -0.00039 0.01214 4 R4 0.00981 -0.01160 0.00010 0.01618 5 R5 -0.17794 0.22593 0.00019 0.01797 6 R6 -0.18087 0.20248 0.00008 0.02439 7 R7 -0.02749 0.07851 -0.00309 0.03170 8 R8 0.00005 0.00124 0.00069 0.03962 9 R9 0.02080 -0.09176 -0.00062 0.04400 10 R10 0.00007 0.00060 0.00057 0.04519 11 R11 -0.26589 0.41980 0.00149 0.05071 12 R12 0.00283 -0.00657 -0.00053 0.05221 13 R13 0.00454 -0.01654 0.00066 0.05515 14 R14 -0.19534 0.19039 0.00100 0.06310 15 R15 -0.17939 0.23584 0.00066 0.06939 16 R16 0.01180 -0.11206 -0.00210 0.07119 17 R17 0.05753 -0.03955 -0.00201 0.07459 18 R18 -0.15549 0.04450 -0.00015 0.07718 19 R19 0.00768 -0.00267 0.00108 0.07965 20 R20 0.00366 -0.01080 -0.00058 0.08239 21 R21 -0.16139 0.04817 0.00141 0.08801 22 R22 -0.22903 0.24971 0.00411 0.09200 23 R23 -0.08369 -0.02953 0.00500 0.09519 24 R24 0.00199 0.00117 -0.00405 0.10940 25 R25 0.00425 -0.00705 0.00035 0.14870 26 A1 -0.01758 -0.00967 -0.00015 0.15481 27 A2 -0.03030 0.05304 -0.00255 0.16875 28 A3 0.01002 0.04820 0.00162 0.18580 29 A4 0.02802 0.03439 0.00051 0.29951 30 A5 -0.01687 -0.00516 0.00024 0.30824 31 A6 -0.00659 -0.01219 -0.00037 0.31215 32 A7 0.02920 0.02398 0.00116 0.31609 33 A8 -0.01041 -0.00576 0.00291 0.31753 34 A9 -0.01440 -0.00021 0.00243 0.32655 35 A10 -0.02833 0.06153 0.00085 0.32881 36 A11 -0.00910 -0.01591 0.00054 0.33764 37 A12 0.00471 0.02914 0.00001 0.33875 38 A13 -0.01309 0.00801 0.00031 0.33878 39 A14 -0.03160 0.04965 -0.00120 0.46697 40 A15 0.00592 0.02718 0.00630 0.50372 41 A16 -0.01124 0.01942 0.00121 0.54206 42 A17 -0.03101 0.02806 0.01623 0.63974 43 A18 0.00609 0.01881 0.000001000.00000 44 A19 0.06040 0.00533 0.000001000.00000 45 A20 0.03034 -0.15945 0.000001000.00000 46 A21 -0.00686 -0.06055 0.000001000.00000 47 A22 0.03042 0.01995 0.000001000.00000 48 A23 0.00344 -0.02639 0.000001000.00000 49 A24 0.04274 -0.17570 0.000001000.00000 50 A25 0.03396 -0.00869 0.000001000.00000 51 A26 0.02060 -0.10111 0.000001000.00000 52 A27 0.02936 -0.07097 0.000001000.00000 53 A28 0.03981 -0.00247 0.000001000.00000 54 A29 0.02167 -0.06732 0.000001000.00000 55 A30 0.01953 -0.07821 0.000001000.00000 56 D1 -0.19228 0.18514 0.000001000.00000 57 D2 -0.21626 0.09397 0.000001000.00000 58 D3 -0.10075 -0.05530 0.000001000.00000 59 D4 -0.12473 -0.14648 0.000001000.00000 60 D5 0.00314 -0.00792 0.000001000.00000 61 D6 -0.01820 -0.10317 0.000001000.00000 62 D7 0.02551 0.08284 0.000001000.00000 63 D8 0.00417 -0.01241 0.000001000.00000 64 D9 0.06642 0.02554 0.000001000.00000 65 D10 0.14910 -0.17371 0.000001000.00000 66 D11 0.08863 0.12146 0.000001000.00000 67 D12 0.17131 -0.07779 0.000001000.00000 68 D13 -0.10333 -0.02837 0.000001000.00000 69 D14 -0.01890 -0.19113 0.000001000.00000 70 D15 -0.19000 0.17239 0.000001000.00000 71 D16 -0.10557 0.00963 0.000001000.00000 72 D17 -0.12050 -0.00552 0.000001000.00000 73 D18 -0.14448 -0.09670 0.000001000.00000 74 D19 0.15800 0.02222 0.000001000.00000 75 D20 0.16539 0.01298 0.000001000.00000 76 D21 0.17282 0.02716 0.000001000.00000 77 D22 0.15332 -0.01829 0.000001000.00000 78 D23 0.16072 -0.02753 0.000001000.00000 79 D24 0.16814 -0.01335 0.000001000.00000 80 D25 0.17063 -0.01689 0.000001000.00000 81 D26 0.17802 -0.02613 0.000001000.00000 82 D27 0.18544 -0.01195 0.000001000.00000 83 D28 0.08018 0.02754 0.000001000.00000 84 D29 0.10240 0.12346 0.000001000.00000 85 D30 0.00228 -0.05415 0.000001000.00000 86 D31 -0.00313 -0.01321 0.000001000.00000 87 D32 -0.01160 -0.03256 0.000001000.00000 88 D33 -0.01639 0.01045 0.000001000.00000 89 D34 -0.02180 0.05139 0.000001000.00000 90 D35 -0.03027 0.03204 0.000001000.00000 91 D36 -0.00015 -0.00789 0.000001000.00000 92 D37 -0.00556 0.03305 0.000001000.00000 93 D38 -0.01403 0.01370 0.000001000.00000 94 D39 -0.09780 0.02563 0.000001000.00000 95 D40 -0.14653 0.10243 0.000001000.00000 96 D41 -0.06209 -0.06033 0.000001000.00000 97 D42 -0.05460 -0.10517 0.000001000.00000 98 D43 -0.14127 0.09559 0.000001000.00000 RFO step: Lambda0=3.661992275D-03 Lambda=-1.74809018D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.02970461 RMS(Int)= 0.00064223 Iteration 2 RMS(Cart)= 0.00045549 RMS(Int)= 0.00021762 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62355 0.00918 0.00000 -0.01215 -0.01208 2.61147 R2 3.91548 -0.00511 0.00000 0.09726 0.09743 4.01290 R3 2.08307 0.00027 0.00000 -0.00418 -0.00399 2.07907 R4 2.07904 0.00128 0.00000 -0.00099 -0.00096 2.07808 R5 4.46132 -0.00070 0.00000 0.07599 0.07611 4.53743 R6 4.47763 -0.00132 0.00000 0.06272 0.06283 4.54047 R7 2.60038 0.01007 0.00000 0.03708 0.03719 2.63757 R8 2.07938 0.00166 0.00000 0.00284 0.00284 2.08222 R9 2.62757 0.00762 0.00000 -0.01621 -0.01617 2.61140 R10 2.07907 0.00177 0.00000 0.00287 0.00287 2.08195 R11 3.89364 -0.00584 0.00000 0.10157 0.10181 3.99545 R12 2.07724 0.00074 0.00000 -0.00063 -0.00063 2.07662 R13 2.08291 0.00040 0.00000 -0.00385 -0.00368 2.07923 R14 4.50786 -0.00167 0.00000 0.05297 0.05293 4.56079 R15 4.43108 -0.00110 0.00000 0.07476 0.07496 4.50604 R16 2.63656 0.00625 0.00000 -0.02280 -0.02280 2.61376 R17 5.56815 0.00149 0.00000 -0.02257 -0.02267 5.54548 R18 4.46786 -0.00298 0.00000 -0.00357 -0.00392 4.46395 R19 2.07586 0.00210 0.00000 0.00314 0.00316 2.07902 R20 2.07985 0.00152 0.00000 -0.00005 -0.00014 2.07970 R21 4.46631 -0.00286 0.00000 -0.00010 -0.00047 4.46585 R22 4.82179 -0.00176 0.00000 0.06240 0.06236 4.88415 R23 5.47296 0.00112 0.00000 -0.02538 -0.02545 5.44751 R24 2.07397 0.00245 0.00000 0.00507 0.00502 2.07898 R25 2.07879 0.00134 0.00000 0.00067 0.00061 2.07941 A1 2.13171 -0.00158 0.00000 -0.01743 -0.01756 2.11416 A2 2.07797 -0.00052 0.00000 0.01720 0.01710 2.09508 A3 1.98472 0.00077 0.00000 0.01951 0.01873 2.00345 A4 2.10973 -0.00143 0.00000 0.00670 0.00664 2.11637 A5 2.08850 -0.00054 0.00000 -0.00007 -0.00065 2.08785 A6 2.06556 0.00191 0.00000 0.00314 0.00254 2.06810 A7 2.11142 -0.00196 0.00000 0.00240 0.00226 2.11368 A8 2.06399 0.00230 0.00000 0.00629 0.00568 2.06967 A9 2.08783 -0.00040 0.00000 0.00173 0.00110 2.08893 A10 2.07610 -0.00031 0.00000 0.02251 0.02242 2.09852 A11 2.12896 -0.00143 0.00000 -0.01770 -0.01764 2.11133 A12 1.99454 0.00039 0.00000 0.00970 0.00907 2.00360 A13 2.09679 -0.00085 0.00000 -0.00627 -0.00651 2.09028 A14 2.08523 -0.00197 0.00000 0.00930 0.00925 2.09448 A15 2.00010 0.00096 0.00000 0.01300 0.01274 2.01284 A16 2.09493 -0.00041 0.00000 0.00033 0.00038 2.09532 A17 2.09096 -0.00232 0.00000 -0.00148 -0.00153 2.08943 A18 2.00372 0.00093 0.00000 0.00959 0.00947 2.01318 A19 1.72543 0.00085 0.00000 0.01413 0.01388 1.73930 A20 1.58783 0.00083 0.00000 -0.04608 -0.04593 1.54190 A21 1.79353 0.00127 0.00000 -0.01533 -0.01540 1.77812 A22 1.71051 0.00161 0.00000 0.02111 0.02078 1.73130 A23 1.78609 0.00033 0.00000 -0.00854 -0.00893 1.77716 A24 1.59934 0.00110 0.00000 -0.05045 -0.05021 1.54913 A25 1.91583 0.00101 0.00000 -0.00255 -0.00264 1.91319 A26 1.62348 0.00137 0.00000 -0.02168 -0.02168 1.60179 A27 1.57995 0.00182 0.00000 -0.00815 -0.00822 1.57174 A28 1.92041 0.00135 0.00000 0.00235 0.00229 1.92270 A29 1.58749 0.00145 0.00000 -0.00690 -0.00694 1.58055 A30 1.59518 0.00140 0.00000 -0.01307 -0.01308 1.58209 D1 -0.64055 -0.00293 0.00000 0.03698 0.03674 -0.60381 D2 2.71482 -0.00287 0.00000 -0.01657 -0.01679 2.69803 D3 2.96903 0.00015 0.00000 -0.01624 -0.01622 2.95281 D4 0.04122 0.00021 0.00000 -0.06979 -0.06975 -0.02853 D5 -0.00572 0.00006 0.00000 -0.00226 -0.00231 -0.00803 D6 -2.93324 0.00042 0.00000 -0.05763 -0.05777 -2.99101 D7 2.92484 -0.00029 0.00000 0.05021 0.05024 2.97508 D8 -0.00269 0.00008 0.00000 -0.00516 -0.00522 -0.00791 D9 -2.96741 0.00008 0.00000 0.00679 0.00667 -2.96075 D10 0.62659 0.00343 0.00000 -0.03311 -0.03291 0.59367 D11 -0.04278 0.00004 0.00000 0.06346 0.06329 0.02051 D12 -2.73196 0.00338 0.00000 0.02355 0.02370 -2.70826 D13 -0.01579 -0.00008 0.00000 -0.01708 -0.01703 -0.03282 D14 -2.68293 0.00395 0.00000 -0.03971 -0.03978 -2.72270 D15 2.63293 -0.00405 0.00000 0.02304 0.02320 2.65613 D16 -0.03421 -0.00002 0.00000 0.00041 0.00046 -0.03375 D17 1.04880 -0.00174 0.00000 -0.01330 -0.01325 1.03555 D18 -1.87901 -0.00168 0.00000 -0.06685 -0.06678 -1.94579 D19 -0.86996 -0.00087 0.00000 0.00998 0.00986 -0.86011 D20 1.26991 -0.00034 0.00000 0.00788 0.00777 1.27768 D21 -3.00891 0.00069 0.00000 0.01685 0.01676 -2.99214 D22 1.27260 -0.00222 0.00000 -0.01512 -0.01536 1.25724 D23 -2.87071 -0.00168 0.00000 -0.01723 -0.01744 -2.88815 D24 -0.86634 -0.00066 0.00000 -0.00826 -0.00845 -0.87480 D25 -3.01040 -0.00105 0.00000 -0.00869 -0.00848 -3.01888 D26 -0.87053 -0.00052 0.00000 -0.01079 -0.01056 -0.88109 D27 1.13384 0.00051 0.00000 -0.00183 -0.00157 1.13227 D28 -1.06630 0.00139 0.00000 0.01759 0.01755 -1.04875 D29 1.85834 0.00134 0.00000 0.07426 0.07417 1.93251 D30 0.96798 0.00058 0.00000 -0.02042 -0.02034 0.94764 D31 -1.18902 0.00058 0.00000 -0.00261 -0.00258 -1.19161 D32 3.09287 -0.00054 0.00000 -0.01438 -0.01439 3.07848 D33 3.09872 0.00091 0.00000 0.00834 0.00817 3.10689 D34 0.94172 0.00090 0.00000 0.02615 0.02593 0.96764 D35 -1.05957 -0.00022 0.00000 0.01437 0.01412 -1.04545 D36 -1.17216 0.00163 0.00000 0.00432 0.00460 -1.16756 D37 2.95402 0.00163 0.00000 0.02213 0.02236 2.97638 D38 0.95274 0.00051 0.00000 0.01035 0.01055 0.96329 D39 -0.05927 0.00046 0.00000 0.00880 0.00868 -0.05059 D40 -1.86346 -0.00208 0.00000 0.01575 0.01570 -1.84777 D41 1.75258 0.00195 0.00000 -0.00688 -0.00705 1.74553 D42 1.78840 0.00246 0.00000 -0.02403 -0.02405 1.76436 D43 -1.84606 -0.00151 0.00000 0.01608 0.01619 -1.82988 Item Value Threshold Converged? Maximum Force 0.010066 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.106698 0.001800 NO RMS Displacement 0.029689 0.001200 NO Predicted change in Energy= 1.062492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887634 -1.003768 0.336075 2 6 0 -2.309745 -0.670452 -0.874162 3 6 0 -0.930138 -0.758393 -1.066625 4 6 0 -0.092386 -1.173483 -0.049028 5 6 0 -0.522781 0.327534 1.376443 6 6 0 -1.886654 0.377266 1.601062 7 1 0 -2.481215 -1.817001 0.955681 8 1 0 -3.943196 -0.761862 0.527247 9 1 0 -2.919483 -0.186487 -1.653967 10 1 0 -0.500109 -0.347970 -1.994208 11 1 0 0.997129 -1.077333 -0.155288 12 1 0 -0.419983 -1.927905 0.681822 13 1 0 -0.042558 1.100470 0.758111 14 1 0 0.136729 -0.171459 2.102544 15 1 0 -2.483224 1.204309 1.188224 16 1 0 -2.311050 -0.111228 2.491056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381930 0.000000 3 C 2.420655 1.395741 0.000000 4 C 2.826750 2.418794 1.381894 0.000000 5 C 2.906417 3.042111 2.704397 2.114300 0.000000 6 C 2.123537 2.720929 3.053065 2.889121 1.383140 7 H 1.100198 2.166172 2.759749 2.670217 2.934542 8 H 1.099670 2.154174 3.408660 3.915387 3.688788 9 H 2.151564 1.101861 2.151637 3.397420 3.897663 10 H 3.400084 2.152506 1.101718 2.152077 3.437748 11 H 3.916405 3.408482 2.155601 1.098899 2.574874 12 H 2.657606 2.751994 2.164505 1.100279 2.362218 13 H 3.563761 3.307661 2.751878 2.413466 1.100172 14 H 3.599989 3.885230 3.395045 2.384494 1.100532 15 H 2.401106 2.792537 3.368772 3.591768 2.155805 16 H 2.402711 3.411367 3.870767 3.535942 2.152389 6 7 8 9 10 6 C 0.000000 7 H 2.363225 0.000000 8 H 2.584581 1.853176 0.000000 9 H 3.461180 3.108201 2.477244 0.000000 10 H 3.921026 3.845086 4.287644 2.448512 0.000000 11 H 3.676523 3.725619 4.997217 4.287131 2.480992 12 H 2.882697 2.082301 3.714374 3.838742 3.108658 13 H 2.152738 3.807588 4.328574 3.968762 3.143659 14 H 2.155611 3.297990 4.413153 4.842730 4.149711 15 H 1.100151 3.030247 2.536580 3.194164 4.058349 16 H 1.100375 2.301303 2.635103 4.190115 4.842845 11 12 13 14 15 11 H 0.000000 12 H 1.852682 0.000000 13 H 2.580324 3.052757 0.000000 14 H 2.580446 2.326690 1.859422 0.000000 15 H 4.373073 3.784729 2.480450 3.097236 0.000000 16 H 4.345174 3.185872 3.101188 2.479151 1.859476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414905 1.412456 0.500699 2 6 0 -1.268944 0.671157 -0.293544 3 6 0 -1.241627 -0.724257 -0.280682 4 6 0 -0.351779 -1.413516 0.521017 5 6 0 1.462173 -0.668567 -0.269483 6 6 0 1.450999 0.714077 -0.234200 7 1 0 -0.117312 1.059881 1.499481 8 1 0 -0.325776 2.498024 0.349460 9 1 0 -1.878307 1.177949 -1.059009 10 1 0 -1.835786 -1.270034 -1.030940 11 1 0 -0.222187 -2.497876 0.398753 12 1 0 -0.055913 -1.021505 1.505601 13 1 0 1.300983 -1.191874 -1.223709 14 1 0 2.025713 -1.233891 0.488147 15 1 0 1.312286 1.287797 -1.162605 16 1 0 1.980793 1.243435 0.571979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3844812 3.8536203 2.4528513 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1990044087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111735802536 A.U. after 16 cycles Convg = 0.4543D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092728 0.000951036 0.000985265 2 6 -0.001648306 -0.000475991 -0.000654696 3 6 0.000984244 -0.000788921 -0.001331898 4 6 0.000391348 0.000833557 0.001140490 5 6 0.000611069 0.000026246 -0.000531807 6 6 -0.000956844 0.000149753 -0.000000461 7 1 -0.000076958 -0.000397439 0.000282646 8 1 0.000651758 -0.000043813 -0.000055616 9 1 0.000127883 0.000556797 0.000197831 10 1 -0.000024630 0.000622337 0.000227640 11 1 -0.000187556 0.000135789 -0.000183699 12 1 0.000308557 -0.000653368 0.000344055 13 1 0.000187433 -0.000353452 0.000216396 14 1 -0.000075525 -0.000130557 -0.000297295 15 1 0.000106996 -0.000626845 -0.000184395 16 1 -0.000306740 0.000194872 -0.000154456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001648306 RMS 0.000567956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001288680 RMS 0.000244858 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 13 14 15 16 17 18 19 20 Eigenvalues --- -0.05133 0.00293 0.01569 0.01617 0.01837 Eigenvalues --- 0.02401 0.03112 0.03955 0.04391 0.04491 Eigenvalues --- 0.05084 0.05181 0.05457 0.06286 0.06916 Eigenvalues --- 0.06934 0.07450 0.07786 0.07983 0.08233 Eigenvalues --- 0.08895 0.09217 0.09454 0.10988 0.15085 Eigenvalues --- 0.15709 0.17022 0.18663 0.30178 0.31079 Eigenvalues --- 0.31528 0.31808 0.31959 0.32752 0.32995 Eigenvalues --- 0.33769 0.33875 0.33878 0.46964 0.50628 Eigenvalues --- 0.54412 0.644331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 R15 D15 1 0.43024 0.39703 0.25183 0.23440 0.20517 R5 R6 D1 D14 D10 1 0.20476 0.19707 0.19571 -0.18809 -0.18000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02056 -0.08663 -0.00071 -0.05133 2 R2 -0.25509 0.39703 -0.00049 0.00293 3 R3 0.00321 -0.01148 0.00053 0.01569 4 R4 0.00990 -0.01930 -0.00029 0.01617 5 R5 -0.18499 0.20476 0.00009 0.01837 6 R6 -0.18751 0.19707 -0.00003 0.02401 7 R7 -0.02914 0.08023 0.00036 0.03112 8 R8 -0.00016 -0.00077 -0.00006 0.03955 9 R9 0.02262 -0.09142 -0.00006 0.04391 10 R10 -0.00014 -0.00155 -0.00023 0.04491 11 R11 -0.27475 0.43024 -0.00033 0.05084 12 R12 0.00283 -0.00959 0.00020 0.05181 13 R13 0.00441 -0.00994 0.00003 0.05457 14 R14 -0.20100 0.17755 -0.00003 0.06286 15 R15 -0.18668 0.23440 0.00005 0.06916 16 R16 0.01396 -0.11323 -0.00041 0.06934 17 R17 0.05447 -0.00986 0.00007 0.07450 18 R18 -0.15456 0.08852 0.00002 0.07786 19 R19 0.00725 -0.00737 -0.00008 0.07983 20 R20 0.00362 -0.01537 0.00028 0.08233 21 R21 -0.15989 0.08589 -0.00014 0.08895 22 R22 -0.23504 0.25183 -0.00030 0.09217 23 R23 -0.08429 0.03203 -0.00027 0.09454 24 R24 0.00147 -0.00651 0.00018 0.10988 25 R25 0.00433 -0.00969 -0.00007 0.15085 26 A1 -0.01380 0.00354 0.00003 0.15709 27 A2 -0.02964 0.04525 0.00024 0.17022 28 A3 0.00929 0.03650 -0.00005 0.18663 29 A4 0.02622 0.03465 -0.00036 0.30178 30 A5 -0.01631 -0.00682 0.00012 0.31079 31 A6 -0.00722 -0.01955 0.00018 0.31528 32 A7 0.02858 0.02622 -0.00020 0.31808 33 A8 -0.01099 -0.01544 0.00068 0.31959 34 A9 -0.01511 -0.00225 0.00000 0.32752 35 A10 -0.02920 0.05106 -0.00023 0.32995 36 A11 -0.00608 -0.00136 -0.00022 0.33769 37 A12 0.00510 0.02361 0.00002 0.33875 38 A13 -0.01124 0.00776 -0.00016 0.33878 39 A14 -0.03087 0.05451 -0.00024 0.46964 40 A15 0.00588 0.02157 0.00075 0.50628 41 A16 -0.01153 0.01528 -0.00028 0.54412 42 A17 -0.02896 0.04107 0.00154 0.64433 43 A18 0.00584 0.01366 0.000001000.00000 44 A19 0.05708 -0.02280 0.000001000.00000 45 A20 0.03453 -0.13949 0.000001000.00000 46 A21 -0.00539 -0.05845 0.000001000.00000 47 A22 0.02810 -0.00864 0.000001000.00000 48 A23 0.00417 -0.03069 0.000001000.00000 49 A24 0.04655 -0.15467 0.000001000.00000 50 A25 0.03295 -0.00760 0.000001000.00000 51 A26 0.02201 -0.11090 0.000001000.00000 52 A27 0.03003 -0.07601 0.000001000.00000 53 A28 0.03864 -0.00291 0.000001000.00000 54 A29 0.02234 -0.07892 0.000001000.00000 55 A30 0.02026 -0.08236 0.000001000.00000 56 D1 -0.19176 0.19571 0.000001000.00000 57 D2 -0.21071 0.13693 0.000001000.00000 58 D3 -0.09798 -0.05227 0.000001000.00000 59 D4 -0.11693 -0.11105 0.000001000.00000 60 D5 0.00348 -0.00576 0.000001000.00000 61 D6 -0.01297 -0.06710 0.000001000.00000 62 D7 0.02136 0.05344 0.000001000.00000 63 D8 0.00491 -0.00789 0.000001000.00000 64 D9 0.06549 0.03262 0.000001000.00000 65 D10 0.14962 -0.18000 0.000001000.00000 66 D11 0.08255 0.09348 0.000001000.00000 67 D12 0.16668 -0.11913 0.000001000.00000 68 D13 -0.10012 -0.00951 0.000001000.00000 69 D14 -0.01491 -0.18809 0.000001000.00000 70 D15 -0.18902 0.20517 0.000001000.00000 71 D16 -0.10381 0.02659 0.000001000.00000 72 D17 -0.11846 0.01678 0.000001000.00000 73 D18 -0.13741 -0.04201 0.000001000.00000 74 D19 0.15660 -0.00517 0.000001000.00000 75 D20 0.16334 -0.02403 0.000001000.00000 76 D21 0.16989 -0.01305 0.000001000.00000 77 D22 0.15282 -0.02848 0.000001000.00000 78 D23 0.15956 -0.04734 0.000001000.00000 79 D24 0.16610 -0.03636 0.000001000.00000 80 D25 0.16952 -0.02547 0.000001000.00000 81 D26 0.17626 -0.04433 0.000001000.00000 82 D27 0.18281 -0.03335 0.000001000.00000 83 D28 0.07851 0.00875 0.000001000.00000 84 D29 0.09557 0.06961 0.000001000.00000 85 D30 0.00301 -0.05176 0.000001000.00000 86 D31 -0.00315 -0.00914 0.000001000.00000 87 D32 -0.01043 -0.02634 0.000001000.00000 88 D33 -0.01687 -0.01023 0.000001000.00000 89 D34 -0.02304 0.03239 0.000001000.00000 90 D35 -0.03031 0.01519 0.000001000.00000 91 D36 -0.00105 -0.02251 0.000001000.00000 92 D37 -0.00722 0.02011 0.000001000.00000 93 D38 -0.01449 0.00291 0.000001000.00000 94 D39 -0.09593 0.03754 0.000001000.00000 95 D40 -0.14447 0.13139 0.000001000.00000 96 D41 -0.05926 -0.04719 0.000001000.00000 97 D42 -0.05158 -0.10336 0.000001000.00000 98 D43 -0.14048 0.11132 0.000001000.00000 RFO step: Lambda0=9.699789884D-06 Lambda=-1.23066400D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01630898 RMS(Int)= 0.00019751 Iteration 2 RMS(Cart)= 0.00018218 RMS(Int)= 0.00005387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 0.00047 0.00000 -0.00121 -0.00122 2.61025 R2 4.01290 -0.00015 0.00000 -0.00090 -0.00094 4.01196 R3 2.07907 0.00038 0.00000 0.00054 0.00054 2.07961 R4 2.07808 -0.00045 0.00000 -0.00205 -0.00206 2.07602 R5 4.53743 -0.00039 0.00000 -0.00122 -0.00114 4.53630 R6 4.54047 -0.00022 0.00000 -0.02069 -0.02071 4.51976 R7 2.63757 0.00129 0.00000 0.00602 0.00610 2.64366 R8 2.08222 0.00003 0.00000 0.00038 0.00038 2.08260 R9 2.61140 0.00083 0.00000 0.00053 0.00062 2.61202 R10 2.08195 0.00003 0.00000 0.00061 0.00061 2.08255 R11 3.99545 -0.00025 0.00000 -0.00227 -0.00232 3.99313 R12 2.07662 -0.00016 0.00000 -0.00041 -0.00041 2.07620 R13 2.07923 0.00051 0.00000 0.00088 0.00087 2.08010 R14 4.56079 -0.00034 0.00000 -0.01842 -0.01843 4.54236 R15 4.50604 -0.00030 0.00000 -0.00440 -0.00432 4.50172 R16 2.61376 0.00047 0.00000 -0.00141 -0.00135 2.61241 R17 5.54548 0.00036 0.00000 -0.02791 -0.02802 5.51746 R18 4.46395 -0.00002 0.00000 -0.00614 -0.00606 4.45788 R19 2.07902 -0.00013 0.00000 -0.00057 -0.00057 2.07846 R20 2.07970 -0.00004 0.00000 -0.00056 -0.00060 2.07911 R21 4.46585 -0.00007 0.00000 -0.00682 -0.00677 4.45908 R22 4.88415 -0.00033 0.00000 0.00412 0.00412 4.88827 R23 5.44751 0.00046 0.00000 0.03246 0.03234 5.47985 R24 2.07898 -0.00028 0.00000 -0.00132 -0.00136 2.07763 R25 2.07941 0.00001 0.00000 0.00002 0.00002 2.07943 A1 2.11416 0.00020 0.00000 0.00158 0.00149 2.11565 A2 2.09508 -0.00021 0.00000 -0.00001 0.00004 2.09511 A3 2.00345 0.00000 0.00000 0.00291 0.00287 2.00633 A4 2.11637 -0.00014 0.00000 0.00162 0.00159 2.11795 A5 2.08785 0.00007 0.00000 -0.00162 -0.00162 2.08623 A6 2.06810 0.00002 0.00000 -0.00139 -0.00140 2.06671 A7 2.11368 -0.00019 0.00000 0.00472 0.00477 2.11845 A8 2.06967 0.00001 0.00000 -0.00311 -0.00319 2.06649 A9 2.08893 0.00013 0.00000 -0.00368 -0.00376 2.08517 A10 2.09852 -0.00015 0.00000 -0.00638 -0.00639 2.09214 A11 2.11133 0.00016 0.00000 0.00561 0.00564 2.11697 A12 2.00360 0.00000 0.00000 0.00267 0.00264 2.00624 A13 2.09028 0.00005 0.00000 0.00310 0.00312 2.09340 A14 2.09448 -0.00001 0.00000 -0.00305 -0.00302 2.09146 A15 2.01284 -0.00008 0.00000 0.00191 0.00188 2.01471 A16 2.09532 -0.00003 0.00000 0.00109 0.00107 2.09638 A17 2.08943 0.00011 0.00000 0.00091 0.00095 2.09038 A18 2.01318 -0.00008 0.00000 0.00186 0.00183 2.01501 A19 1.73930 0.00007 0.00000 -0.01088 -0.01097 1.72834 A20 1.54190 -0.00006 0.00000 -0.00335 -0.00330 1.53860 A21 1.77812 0.00004 0.00000 0.00368 0.00372 1.78184 A22 1.73130 0.00004 0.00000 -0.00241 -0.00257 1.72873 A23 1.77716 -0.00004 0.00000 0.00108 0.00114 1.77830 A24 1.54913 -0.00001 0.00000 -0.00243 -0.00236 1.54677 A25 1.91319 0.00013 0.00000 0.00531 0.00516 1.91835 A26 1.60179 -0.00003 0.00000 -0.00886 -0.00883 1.59297 A27 1.57174 -0.00003 0.00000 -0.00116 -0.00108 1.57066 A28 1.92270 0.00011 0.00000 0.00175 0.00158 1.92428 A29 1.58055 -0.00007 0.00000 0.00011 0.00018 1.58073 A30 1.58209 -0.00005 0.00000 -0.01083 -0.01080 1.57130 D1 -0.60381 -0.00012 0.00000 0.01364 0.01361 -0.59020 D2 2.69803 0.00025 0.00000 0.02392 0.02391 2.72195 D3 2.95281 -0.00009 0.00000 0.00041 0.00039 2.95320 D4 -0.02853 0.00028 0.00000 0.01070 0.01069 -0.01784 D5 -0.00803 0.00001 0.00000 0.00341 0.00339 -0.00464 D6 -2.99101 0.00039 0.00000 0.01874 0.01875 -2.97226 D7 2.97508 -0.00035 0.00000 -0.00678 -0.00682 2.96825 D8 -0.00791 0.00003 0.00000 0.00854 0.00854 0.00063 D9 -2.96075 0.00018 0.00000 0.00568 0.00573 -2.95502 D10 0.59367 0.00014 0.00000 -0.00026 -0.00024 0.59344 D11 0.02051 -0.00022 0.00000 -0.00975 -0.00974 0.01077 D12 -2.70826 -0.00026 0.00000 -0.01569 -0.01570 -2.72396 D13 -0.03282 0.00012 0.00000 0.02387 0.02390 -0.00891 D14 -2.72270 0.00015 0.00000 0.01375 0.01371 -2.70900 D15 2.65613 0.00000 0.00000 0.02924 0.02934 2.68547 D16 -0.03375 0.00003 0.00000 0.01912 0.01914 -0.01461 D17 1.03555 -0.00011 0.00000 0.00328 0.00324 1.03879 D18 -1.94579 0.00026 0.00000 0.01357 0.01354 -1.93225 D19 -0.86011 -0.00015 0.00000 -0.02707 -0.02700 -0.88711 D20 1.27768 -0.00020 0.00000 -0.02541 -0.02537 1.25231 D21 -2.99214 -0.00028 0.00000 -0.02372 -0.02368 -3.01583 D22 1.25724 0.00004 0.00000 -0.02684 -0.02677 1.23048 D23 -2.88815 0.00000 0.00000 -0.02517 -0.02513 -2.91329 D24 -0.87480 -0.00009 0.00000 -0.02348 -0.02345 -0.89824 D25 -3.01888 0.00003 0.00000 -0.02435 -0.02431 -3.04318 D26 -0.88109 -0.00001 0.00000 -0.02268 -0.02267 -0.90376 D27 1.13227 -0.00010 0.00000 -0.02099 -0.02099 1.11128 D28 -1.04875 0.00010 0.00000 0.00294 0.00300 -1.04575 D29 1.93251 -0.00030 0.00000 -0.01249 -0.01246 1.92004 D30 0.94764 0.00005 0.00000 -0.02899 -0.02897 0.91867 D31 -1.19161 -0.00002 0.00000 -0.02986 -0.02982 -1.22143 D32 3.07848 0.00006 0.00000 -0.03159 -0.03155 3.04693 D33 3.10689 -0.00011 0.00000 -0.03635 -0.03637 3.07052 D34 0.96764 -0.00018 0.00000 -0.03723 -0.03722 0.93043 D35 -1.04545 -0.00010 0.00000 -0.03895 -0.03895 -1.08440 D36 -1.16756 -0.00011 0.00000 -0.03408 -0.03411 -1.20166 D37 2.97638 -0.00019 0.00000 -0.03495 -0.03496 2.94143 D38 0.96329 -0.00010 0.00000 -0.03668 -0.03669 0.92660 D39 -0.05059 0.00001 0.00000 0.03172 0.03178 -0.01881 D40 -1.84777 0.00004 0.00000 0.02984 0.02993 -1.81783 D41 1.74553 0.00007 0.00000 0.01972 0.01974 1.76527 D42 1.76436 0.00008 0.00000 0.02574 0.02575 1.79011 D43 -1.82988 -0.00004 0.00000 0.03111 0.03119 -1.79869 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.067630 0.001800 NO RMS Displacement 0.016307 0.001200 NO Predicted change in Energy=-5.844782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890975 -1.011120 0.342720 2 6 0 -2.315650 -0.675264 -0.867299 3 6 0 -0.932928 -0.757199 -1.063445 4 6 0 -0.086022 -1.172251 -0.052992 5 6 0 -0.522880 0.318042 1.379928 6 6 0 -1.887936 0.385835 1.587600 7 1 0 -2.474360 -1.814456 0.968932 8 1 0 -3.946375 -0.774009 0.534540 9 1 0 -2.927007 -0.184529 -1.641875 10 1 0 -0.507824 -0.327292 -1.984835 11 1 0 1.000819 -1.061986 -0.170116 12 1 0 -0.399386 -1.931340 0.679956 13 1 0 -0.021417 1.084771 0.771338 14 1 0 0.117038 -0.197797 2.111289 15 1 0 -2.471860 1.209494 1.152436 16 1 0 -2.329537 -0.088661 2.476810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381283 0.000000 3 C 2.423990 1.398967 0.000000 4 C 2.837308 2.425146 1.382220 0.000000 5 C 2.906948 3.041498 2.700806 2.113073 0.000000 6 C 2.123039 2.708394 3.040823 2.892416 1.382425 7 H 1.100482 2.166724 2.761225 2.675989 2.919716 8 H 1.098583 2.152711 3.410968 3.925063 3.691554 9 H 2.150155 1.102064 2.153807 3.401667 3.894059 10 H 3.400668 2.153650 1.102040 2.150323 3.426122 11 H 3.925767 3.410950 2.151815 1.098680 2.574640 12 H 2.677415 2.764741 2.168576 1.100739 2.359011 13 H 3.579223 3.323606 2.755019 2.403714 1.099873 14 H 3.582943 3.875298 3.390323 2.382206 1.100216 15 H 2.400505 2.766956 3.338611 3.580222 2.155217 16 H 2.391753 3.395196 3.864047 3.550694 2.152340 6 7 8 9 10 6 C 0.000000 7 H 2.359645 0.000000 8 H 2.586763 1.854199 0.000000 9 H 3.440130 3.110926 2.474546 0.000000 10 H 3.895581 3.847552 4.286075 2.447539 0.000000 11 H 3.678403 3.733699 5.005416 4.285302 2.471636 12 H 2.899810 2.098258 3.733858 3.851118 3.112208 13 H 2.153761 3.802826 4.349302 3.984616 3.134805 14 H 2.152858 3.260968 4.396531 4.832455 4.145534 15 H 1.099432 3.029514 2.547602 3.155730 4.007695 16 H 1.100387 2.296310 2.618449 4.162898 4.825127 11 12 13 14 15 11 H 0.000000 12 H 1.854446 0.000000 13 H 2.557316 3.041074 0.000000 14 H 2.594744 2.306638 1.860005 0.000000 15 H 4.355257 3.792522 2.483034 3.098752 0.000000 16 H 4.364040 3.217085 3.100483 2.476136 1.859954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443876 -1.406219 0.508292 2 6 0 1.279630 -0.648994 -0.289248 3 6 0 1.221875 0.748767 -0.283214 4 6 0 0.322711 1.428489 0.516796 5 6 0 -1.476501 0.636896 -0.258637 6 6 0 -1.426745 -0.744583 -0.246897 7 1 0 0.128012 -1.052208 1.501250 8 1 0 0.379805 -2.493094 0.361732 9 1 0 1.891919 -1.145219 -1.059578 10 1 0 1.790444 1.300194 -1.049471 11 1 0 0.173645 2.508050 0.377424 12 1 0 0.034089 1.043939 1.506970 13 1 0 -1.338403 1.183206 -1.203198 14 1 0 -2.045503 1.170677 0.517114 15 1 0 -1.257732 -1.298422 -1.181481 16 1 0 -1.945351 -1.303255 0.546693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3637770 3.8728024 2.4556341 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2192905506 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111696407398 A.U. after 16 cycles Convg = 0.3370D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001207973 0.000081602 -0.000429875 2 6 0.001022943 -0.000668036 -0.000525015 3 6 -0.000881884 -0.000403172 0.000135633 4 6 -0.001383408 0.000360221 -0.000778757 5 6 0.000116260 0.000711206 0.000430942 6 6 -0.000273089 0.000519121 0.000891422 7 1 -0.000331966 -0.000521742 -0.000075266 8 1 0.000027720 0.000009995 0.000182091 9 1 0.000315127 0.000155919 0.000045110 10 1 -0.000268818 0.000063958 0.000064986 11 1 0.000139521 -0.000133538 0.000191124 12 1 0.000180976 -0.000442198 -0.000329777 13 1 0.000120187 -0.000159337 0.000169350 14 1 0.000316033 0.000130095 0.000037402 15 1 -0.000052494 -0.000068407 -0.000015966 16 1 -0.000255081 0.000364315 0.000006596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383408 RMS 0.000463296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001868914 RMS 0.000295034 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 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.05310 0.00391 0.01415 0.01608 0.01849 Eigenvalues --- 0.02405 0.03037 0.03959 0.04374 0.04503 Eigenvalues --- 0.05072 0.05170 0.05469 0.06266 0.06907 Eigenvalues --- 0.06947 0.07437 0.07769 0.07975 0.08230 Eigenvalues --- 0.08885 0.09179 0.09431 0.10945 0.15115 Eigenvalues --- 0.15665 0.17116 0.18638 0.30153 0.31126 Eigenvalues --- 0.31563 0.31840 0.31966 0.32758 0.33006 Eigenvalues --- 0.33768 0.33875 0.33878 0.46999 0.50697 Eigenvalues --- 0.54443 0.645621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 R15 D15 1 0.43093 0.39665 0.24798 0.23251 0.21469 R5 D1 R6 D14 D10 1 0.20702 0.19326 0.18961 -0.18939 -0.17794 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01974 -0.08666 0.00028 -0.05310 2 R2 -0.25486 0.39665 0.00002 0.00391 3 R3 0.00347 -0.01120 0.00044 0.01415 4 R4 0.01016 -0.01834 -0.00002 0.01608 5 R5 -0.18569 0.20702 0.00021 0.01849 6 R6 -0.18738 0.18961 0.00005 0.02405 7 R7 -0.03024 0.07323 -0.00012 0.03037 8 R8 -0.00018 -0.00084 0.00005 0.03959 9 R9 0.02234 -0.09458 -0.00012 0.04374 10 R10 -0.00018 -0.00154 -0.00029 0.04503 11 R11 -0.27498 0.43093 -0.00014 0.05072 12 R12 0.00283 -0.00846 -0.00006 0.05170 13 R13 0.00429 -0.01162 -0.00009 0.05469 14 R14 -0.20127 0.17276 0.00006 0.06266 15 R15 -0.18709 0.23251 0.00013 0.06907 16 R16 0.01380 -0.11228 -0.00013 0.06947 17 R17 0.05476 -0.02639 -0.00019 0.07437 18 R18 -0.15538 0.08291 -0.00008 0.07769 19 R19 0.00748 -0.00881 0.00008 0.07975 20 R20 0.00349 -0.01518 0.00011 0.08230 21 R21 -0.15994 0.08084 0.00013 0.08885 22 R22 -0.23617 0.24798 -0.00023 0.09179 23 R23 -0.08691 0.02891 -0.00003 0.09431 24 R24 0.00143 -0.00701 0.00021 0.10945 25 R25 0.00446 -0.01075 0.00071 0.15115 26 A1 -0.01306 0.00547 0.00001 0.15665 27 A2 -0.02925 0.04216 0.00124 0.17116 28 A3 0.00916 0.03396 0.00006 0.18638 29 A4 0.02535 0.03331 0.00010 0.30153 30 A5 -0.01590 -0.00377 -0.00010 0.31126 31 A6 -0.00650 -0.02147 -0.00012 0.31563 32 A7 0.02817 0.02193 -0.00002 0.31840 33 A8 -0.01072 -0.01546 -0.00021 0.31966 34 A9 -0.01458 0.00248 -0.00005 0.32758 35 A10 -0.02888 0.05119 0.00004 0.33006 36 A11 -0.00589 -0.00234 0.00017 0.33768 37 A12 0.00507 0.02174 -0.00001 0.33875 38 A13 -0.01104 0.01174 0.00014 0.33878 39 A14 -0.03084 0.05585 0.00176 0.46999 40 A15 0.00605 0.01688 -0.00086 0.50697 41 A16 -0.01139 0.01807 0.00042 0.54443 42 A17 -0.02864 0.04416 -0.00129 0.64562 43 A18 0.00602 0.00945 0.000001000.00000 44 A19 0.05819 -0.01510 0.000001000.00000 45 A20 0.03424 -0.14180 0.000001000.00000 46 A21 -0.00623 -0.06117 0.000001000.00000 47 A22 0.02815 -0.00071 0.000001000.00000 48 A23 0.00412 -0.03151 0.000001000.00000 49 A24 0.04614 -0.15735 0.000001000.00000 50 A25 0.03343 -0.00868 0.000001000.00000 51 A26 0.02173 -0.11290 0.000001000.00000 52 A27 0.02993 -0.07737 0.000001000.00000 53 A28 0.03955 -0.00930 0.000001000.00000 54 A29 0.02188 -0.07746 0.000001000.00000 55 A30 0.01997 -0.08539 0.000001000.00000 56 D1 -0.19089 0.19326 0.000001000.00000 57 D2 -0.21051 0.13994 0.000001000.00000 58 D3 -0.09650 -0.05166 0.000001000.00000 59 D4 -0.11611 -0.10498 0.000001000.00000 60 D5 0.00349 -0.00395 0.000001000.00000 61 D6 -0.01392 -0.06307 0.000001000.00000 62 D7 0.02195 0.05040 0.000001000.00000 63 D8 0.00455 -0.00873 0.000001000.00000 64 D9 0.06453 0.02947 0.000001000.00000 65 D10 0.14858 -0.17794 0.000001000.00000 66 D11 0.08255 0.08749 0.000001000.00000 67 D12 0.16661 -0.11991 0.000001000.00000 68 D13 -0.10058 -0.00302 0.000001000.00000 69 D14 -0.01477 -0.18939 0.000001000.00000 70 D15 -0.18962 0.21469 0.000001000.00000 71 D16 -0.10382 0.02832 0.000001000.00000 72 D17 -0.11698 0.01693 0.000001000.00000 73 D18 -0.13660 -0.03639 0.000001000.00000 74 D19 0.15679 -0.01150 0.000001000.00000 75 D20 0.16384 -0.02843 0.000001000.00000 76 D21 0.17020 -0.02035 0.000001000.00000 77 D22 0.15267 -0.03044 0.000001000.00000 78 D23 0.15972 -0.04737 0.000001000.00000 79 D24 0.16609 -0.03929 0.000001000.00000 80 D25 0.16924 -0.03102 0.000001000.00000 81 D26 0.17629 -0.04796 0.000001000.00000 82 D27 0.18265 -0.03988 0.000001000.00000 83 D28 0.07752 0.00981 0.000001000.00000 84 D29 0.09554 0.06783 0.000001000.00000 85 D30 0.00586 -0.05756 0.000001000.00000 86 D31 -0.00033 -0.01801 0.000001000.00000 87 D32 -0.00734 -0.03182 0.000001000.00000 88 D33 -0.01375 -0.01322 0.000001000.00000 89 D34 -0.01995 0.02633 0.000001000.00000 90 D35 -0.02695 0.01252 0.000001000.00000 91 D36 0.00196 -0.02807 0.000001000.00000 92 D37 -0.00424 0.01148 0.000001000.00000 93 D38 -0.01125 -0.00233 0.000001000.00000 94 D39 -0.09634 0.04440 0.000001000.00000 95 D40 -0.14511 0.13944 0.000001000.00000 96 D41 -0.05930 -0.04693 0.000001000.00000 97 D42 -0.05181 -0.09805 0.000001000.00000 98 D43 -0.14085 0.11966 0.000001000.00000 RFO step: Lambda0=1.485639584D-06 Lambda=-4.57382035D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284235 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 -0.00005 0.00000 0.00067 0.00067 2.61092 R2 4.01196 0.00023 0.00000 -0.00196 -0.00195 4.01001 R3 2.07961 0.00008 0.00000 0.00031 0.00032 2.07993 R4 2.07602 0.00015 0.00000 0.00031 0.00031 2.07633 R5 4.53630 0.00032 0.00000 -0.00200 -0.00200 4.53430 R6 4.51976 0.00026 0.00000 0.00437 0.00437 4.52413 R7 2.64366 -0.00187 0.00000 -0.00380 -0.00380 2.63987 R8 2.08260 -0.00014 0.00000 -0.00011 -0.00011 2.08249 R9 2.61202 -0.00058 0.00000 -0.00049 -0.00049 2.61153 R10 2.08255 -0.00013 0.00000 -0.00011 -0.00011 2.08244 R11 3.99313 0.00035 0.00000 0.00240 0.00240 3.99553 R12 2.07620 0.00010 0.00000 0.00035 0.00035 2.07656 R13 2.08010 -0.00009 0.00000 -0.00033 -0.00033 2.07977 R14 4.54236 0.00015 0.00000 0.00027 0.00027 4.54263 R15 4.50172 0.00041 0.00000 0.00620 0.00620 4.50792 R16 2.61241 0.00041 0.00000 0.00134 0.00134 2.61375 R17 5.51746 -0.00021 0.00000 0.01101 0.01102 5.52848 R18 4.45788 0.00032 0.00000 0.01393 0.01392 4.47181 R19 2.07846 -0.00022 0.00000 -0.00033 -0.00033 2.07813 R20 2.07911 -0.00004 0.00000 -0.00010 -0.00010 2.07901 R21 4.45908 0.00040 0.00000 0.01280 0.01279 4.47187 R22 4.88827 -0.00024 0.00000 -0.00792 -0.00792 4.88036 R23 5.47985 -0.00008 0.00000 0.01029 0.01029 5.49014 R24 2.07763 -0.00017 0.00000 0.00013 0.00013 2.07776 R25 2.07943 -0.00017 0.00000 -0.00041 -0.00041 2.07902 A1 2.11565 0.00009 0.00000 0.00060 0.00058 2.11622 A2 2.09511 -0.00012 0.00000 -0.00103 -0.00103 2.09408 A3 2.00633 -0.00013 0.00000 -0.00176 -0.00175 2.00457 A4 2.11795 -0.00006 0.00000 -0.00102 -0.00103 2.11693 A5 2.08623 0.00026 0.00000 0.00095 0.00095 2.08718 A6 2.06671 -0.00022 0.00000 -0.00054 -0.00054 2.06617 A7 2.11845 -0.00020 0.00000 -0.00196 -0.00196 2.11650 A8 2.06649 -0.00015 0.00000 0.00011 0.00011 2.06659 A9 2.08517 0.00034 0.00000 0.00164 0.00164 2.08682 A10 2.09214 -0.00004 0.00000 0.00047 0.00047 2.09261 A11 2.11697 -0.00001 0.00000 -0.00073 -0.00074 2.11623 A12 2.00624 -0.00010 0.00000 -0.00143 -0.00143 2.00481 A13 2.09340 0.00017 0.00000 -0.00046 -0.00047 2.09293 A14 2.09146 0.00019 0.00000 0.00162 0.00162 2.09308 A15 2.01471 -0.00023 0.00000 -0.00111 -0.00111 2.01361 A16 2.09638 0.00005 0.00000 -0.00129 -0.00130 2.09509 A17 2.09038 0.00031 0.00000 0.00198 0.00198 2.09237 A18 2.01501 -0.00021 0.00000 -0.00140 -0.00141 2.01361 A19 1.72834 0.00063 0.00000 0.00195 0.00195 1.73029 A20 1.53860 0.00009 0.00000 0.00770 0.00770 1.54630 A21 1.78184 -0.00033 0.00000 -0.00379 -0.00379 1.77805 A22 1.72873 0.00069 0.00000 0.00090 0.00089 1.72962 A23 1.77830 -0.00038 0.00000 -0.00301 -0.00301 1.77529 A24 1.54677 0.00003 0.00000 0.00641 0.00642 1.55319 A25 1.91835 -0.00036 0.00000 -0.00151 -0.00151 1.91684 A26 1.59297 -0.00003 0.00000 -0.00094 -0.00094 1.59203 A27 1.57066 0.00006 0.00000 0.00223 0.00223 1.57289 A28 1.92428 -0.00053 0.00000 -0.00164 -0.00164 1.92263 A29 1.58073 0.00010 0.00000 -0.00017 -0.00018 1.58055 A30 1.57130 0.00007 0.00000 0.00341 0.00341 1.57471 D1 -0.59020 -0.00037 0.00000 -0.00894 -0.00894 -0.59914 D2 2.72195 -0.00022 0.00000 -0.00471 -0.00471 2.71723 D3 2.95320 0.00012 0.00000 -0.00218 -0.00217 2.95103 D4 -0.01784 0.00026 0.00000 0.00205 0.00205 -0.01579 D5 -0.00464 0.00005 0.00000 0.00116 0.00116 -0.00349 D6 -2.97226 0.00008 0.00000 0.00234 0.00234 -2.96992 D7 2.96825 -0.00005 0.00000 -0.00288 -0.00288 2.96537 D8 0.00063 -0.00002 0.00000 -0.00170 -0.00170 -0.00106 D9 -2.95502 -0.00010 0.00000 0.00100 0.00099 -2.95402 D10 0.59344 0.00034 0.00000 0.00615 0.00614 0.59958 D11 0.01077 -0.00017 0.00000 -0.00035 -0.00035 0.01042 D12 -2.72396 0.00027 0.00000 0.00480 0.00480 -2.71916 D13 -0.00891 0.00011 0.00000 -0.00057 -0.00057 -0.00948 D14 -2.70900 -0.00021 0.00000 0.00162 0.00162 -2.70738 D15 2.68547 0.00038 0.00000 -0.00072 -0.00072 2.68475 D16 -0.01461 0.00006 0.00000 0.00146 0.00146 -0.01314 D17 1.03879 0.00014 0.00000 0.00151 0.00151 1.04030 D18 -1.93225 0.00028 0.00000 0.00573 0.00574 -1.92651 D19 -0.88711 0.00004 0.00000 -0.00114 -0.00115 -0.88826 D20 1.25231 0.00001 0.00000 -0.00304 -0.00305 1.24927 D21 -3.01583 -0.00020 0.00000 -0.00441 -0.00442 -3.02024 D22 1.23048 0.00018 0.00000 0.00086 0.00087 1.23135 D23 -2.91329 0.00015 0.00000 -0.00104 -0.00103 -2.91432 D24 -0.89824 -0.00006 0.00000 -0.00241 -0.00240 -0.90064 D25 -3.04318 0.00005 0.00000 0.00052 0.00052 -3.04267 D26 -0.90376 0.00002 0.00000 -0.00138 -0.00138 -0.90515 D27 1.11128 -0.00019 0.00000 -0.00275 -0.00275 1.10853 D28 -1.04575 -0.00011 0.00000 -0.00188 -0.00188 -1.04763 D29 1.92004 -0.00019 0.00000 -0.00323 -0.00323 1.91681 D30 0.91867 0.00001 0.00000 0.00220 0.00221 0.92088 D31 -1.22143 -0.00007 0.00000 0.00352 0.00352 -1.21791 D32 3.04693 0.00016 0.00000 0.00458 0.00458 3.05152 D33 3.07052 0.00009 0.00000 0.00204 0.00204 3.07256 D34 0.93043 0.00002 0.00000 0.00335 0.00335 0.93378 D35 -1.08440 0.00024 0.00000 0.00442 0.00442 -1.07998 D36 -1.20166 -0.00003 0.00000 0.00178 0.00177 -1.19989 D37 2.94143 -0.00011 0.00000 0.00309 0.00309 2.94451 D38 0.92660 0.00012 0.00000 0.00416 0.00415 0.93075 D39 -0.01881 0.00010 0.00000 -0.00013 -0.00013 -0.01894 D40 -1.81783 0.00031 0.00000 0.00188 0.00188 -1.81596 D41 1.76527 -0.00001 0.00000 0.00406 0.00406 1.76933 D42 1.79011 -0.00010 0.00000 -0.00257 -0.00257 1.78754 D43 -1.79869 0.00017 0.00000 -0.00272 -0.00272 -1.80142 Item Value Threshold Converged? Maximum Force 0.001869 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.011068 0.001800 NO RMS Displacement 0.002843 0.001200 NO Predicted change in Energy=-2.216365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887618 -1.011930 0.343488 2 6 0 -2.314110 -0.676018 -0.867781 3 6 0 -0.933425 -0.757338 -1.064220 4 6 0 -0.088306 -1.173066 -0.052901 5 6 0 -0.522947 0.319065 1.380654 6 6 0 -1.888712 0.386215 1.588596 7 1 0 -2.474863 -1.820313 0.966047 8 1 0 -3.942611 -0.773202 0.536483 9 1 0 -2.925038 -0.182408 -1.640780 10 1 0 -0.508565 -0.325761 -1.984871 11 1 0 0.998952 -1.062437 -0.167530 12 1 0 -0.401605 -1.936484 0.675304 13 1 0 -0.022875 1.084668 0.769821 14 1 0 0.119055 -0.193616 2.112330 15 1 0 -2.472272 1.209005 1.151129 16 1 0 -2.331360 -0.084140 2.479215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381637 0.000000 3 C 2.421844 1.396958 0.000000 4 C 2.831826 2.421836 1.381963 0.000000 5 C 2.904983 3.042025 2.702692 2.114344 0.000000 6 C 2.122007 2.709813 3.042649 2.892634 1.383135 7 H 1.100650 2.167528 2.761871 2.674480 2.925545 8 H 1.098748 2.152537 3.408474 3.919557 3.687787 9 H 2.151007 1.102004 2.151624 3.398501 3.892375 10 H 3.398820 2.151874 1.101982 2.151058 3.426772 11 H 3.920346 3.408233 2.152027 1.098867 2.573247 12 H 2.673043 2.761804 2.167755 1.100567 2.366378 13 H 3.575504 3.321372 2.754232 2.403854 1.099699 14 H 3.583088 3.877379 3.393519 2.385487 1.100163 15 H 2.399447 2.766645 3.338012 3.578721 2.155120 16 H 2.394065 3.398970 3.868249 3.553684 2.154012 6 7 8 9 10 6 C 0.000000 7 H 2.366412 0.000000 8 H 2.582574 1.853443 0.000000 9 H 3.438920 3.111421 2.474867 0.000000 10 H 3.896329 3.848108 4.283702 2.445054 0.000000 11 H 3.677115 3.731858 4.999833 4.282828 2.473465 12 H 2.905257 2.096765 3.729774 3.848213 3.111656 13 H 2.153967 3.806529 4.344013 3.979828 3.132656 14 H 2.154444 3.269331 4.395036 4.832439 4.147099 15 H 1.099501 3.034967 2.543389 3.152108 4.005764 16 H 1.100170 2.307503 2.616322 4.163709 4.827943 11 12 13 14 15 11 H 0.000000 12 H 1.853615 0.000000 13 H 2.555938 3.046265 0.000000 14 H 2.593614 2.318129 1.859163 0.000000 15 H 4.352896 3.795809 2.482015 3.099392 0.000000 16 H 4.365009 3.226334 3.101168 2.480146 1.859003 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427112 -1.408192 0.508763 2 6 0 1.272433 -0.662144 -0.289840 3 6 0 1.231182 0.734194 -0.284323 4 6 0 0.340271 1.422289 0.517315 5 6 0 -1.470182 0.653527 -0.258387 6 6 0 -1.436199 -0.729136 -0.246133 7 1 0 0.122033 -1.053518 1.505037 8 1 0 0.348636 -2.494147 0.361145 9 1 0 1.875790 -1.165345 -1.062603 10 1 0 1.804262 1.278640 -1.052126 11 1 0 0.201107 2.503478 0.378851 12 1 0 0.053889 1.042135 1.509644 13 1 0 -1.323709 1.197398 -1.202891 14 1 0 -2.034414 1.195531 0.515067 15 1 0 -1.271858 -1.283979 -1.181035 16 1 0 -1.963431 -1.283424 0.544542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3709612 3.8680661 2.4570684 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2262774844 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111667740737 A.U. after 12 cycles Convg = 0.3757D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000605436 0.000239521 0.000273563 2 6 -0.000456564 -0.000209365 -0.000453207 3 6 0.000208912 -0.000188486 -0.000567758 4 6 -0.000158454 0.000417911 0.000092511 5 6 -0.000134151 -0.000035068 0.000000758 6 6 -0.000207317 0.000052853 0.000182508 7 1 -0.000147697 -0.000176862 -0.000045884 8 1 0.000014268 -0.000020581 0.000136832 9 1 0.000068612 0.000073966 0.000037812 10 1 -0.000080408 0.000031052 0.000031255 11 1 0.000067761 -0.000117228 0.000128168 12 1 0.000091345 -0.000249200 -0.000014785 13 1 0.000137477 -0.000011855 0.000122988 14 1 0.000150303 0.000020228 0.000028052 15 1 -0.000030596 0.000013488 0.000008087 16 1 -0.000128926 0.000159622 0.000039101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605436 RMS 0.000202451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000351920 RMS 0.000107207 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 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.05314 0.00319 0.01433 0.01610 0.01798 Eigenvalues --- 0.02407 0.02985 0.03949 0.04305 0.04424 Eigenvalues --- 0.05058 0.05170 0.05463 0.06266 0.06872 Eigenvalues --- 0.06935 0.07390 0.07775 0.07977 0.08224 Eigenvalues --- 0.08844 0.09127 0.09414 0.10885 0.14685 Eigenvalues --- 0.15653 0.16513 0.18635 0.30169 0.31112 Eigenvalues --- 0.31530 0.31818 0.31938 0.32753 0.32997 Eigenvalues --- 0.33773 0.33874 0.33876 0.46803 0.50779 Eigenvalues --- 0.54423 0.648431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 R15 D15 1 0.42553 0.39671 0.25598 0.22309 0.21207 R5 D1 D14 D10 R6 1 0.20600 0.20276 -0.19232 -0.18618 0.18444 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01967 -0.08769 -0.00013 -0.05314 2 R2 -0.25473 0.39671 0.00014 0.00319 3 R3 0.00341 -0.01171 0.00023 0.01433 4 R4 0.01009 -0.01891 0.00000 0.01610 5 R5 -0.18546 0.20600 0.00010 0.01798 6 R6 -0.18785 0.18444 0.00002 0.02407 7 R7 -0.02992 0.07618 -0.00008 0.02985 8 R8 -0.00017 -0.00057 -0.00005 0.03949 9 R9 0.02246 -0.09455 -0.00018 0.04305 10 R10 -0.00017 -0.00122 0.00010 0.04424 11 R11 -0.27515 0.42553 -0.00007 0.05058 12 R12 0.00280 -0.00898 0.00002 0.05170 13 R13 0.00433 -0.01188 -0.00005 0.05463 14 R14 -0.20135 0.17243 0.00004 0.06266 15 R15 -0.18761 0.22309 0.00018 0.06872 16 R16 0.01362 -0.11337 -0.00007 0.06935 17 R17 0.05390 -0.03318 -0.00015 0.07390 18 R18 -0.15654 0.06856 -0.00002 0.07775 19 R19 0.00749 -0.00844 0.00000 0.07977 20 R20 0.00350 -0.01530 0.00003 0.08224 21 R21 -0.16111 0.06723 0.00014 0.08844 22 R22 -0.23558 0.25598 -0.00009 0.09127 23 R23 -0.08761 0.01527 0.00002 0.09414 24 R24 0.00135 -0.00715 0.00013 0.10885 25 R25 0.00455 -0.01036 0.00051 0.14685 26 A1 -0.01369 0.00591 0.00004 0.15653 27 A2 -0.02914 0.04329 0.00045 0.16513 28 A3 0.00921 0.03623 -0.00001 0.18635 29 A4 0.02542 0.03495 0.00010 0.30169 30 A5 -0.01595 -0.00523 -0.00005 0.31112 31 A6 -0.00638 -0.02093 0.00003 0.31530 32 A7 0.02835 0.02495 -0.00003 0.31818 33 A8 -0.01072 -0.01553 -0.00011 0.31938 34 A9 -0.01471 -0.00015 0.00006 0.32753 35 A10 -0.02894 0.05005 -0.00004 0.32997 36 A11 -0.00615 -0.00049 -0.00007 0.33773 37 A12 0.00511 0.02393 0.00005 0.33874 38 A13 -0.01088 0.01150 -0.00001 0.33876 39 A14 -0.03100 0.05400 0.00030 0.46803 40 A15 0.00610 0.01846 0.00000 0.50779 41 A16 -0.01122 0.01917 -0.00002 0.54423 42 A17 -0.02888 0.04175 0.00052 0.64843 43 A18 0.00604 0.01130 0.000001000.00000 44 A19 0.05814 -0.01892 0.000001000.00000 45 A20 0.03373 -0.14953 0.000001000.00000 46 A21 -0.00597 -0.05598 0.000001000.00000 47 A22 0.02812 -0.00429 0.000001000.00000 48 A23 0.00421 -0.02706 0.000001000.00000 49 A24 0.04581 -0.16299 0.000001000.00000 50 A25 0.03346 -0.00724 0.000001000.00000 51 A26 0.02176 -0.11052 0.000001000.00000 52 A27 0.02980 -0.07999 0.000001000.00000 53 A28 0.03957 -0.00617 0.000001000.00000 54 A29 0.02195 -0.07798 0.000001000.00000 55 A30 0.01969 -0.08851 0.000001000.00000 56 D1 -0.19016 0.20276 0.000001000.00000 57 D2 -0.21019 0.14595 0.000001000.00000 58 D3 -0.09617 -0.04966 0.000001000.00000 59 D4 -0.11619 -0.10646 0.000001000.00000 60 D5 0.00332 -0.00492 0.000001000.00000 61 D6 -0.01419 -0.06543 0.000001000.00000 62 D7 0.02213 0.05267 0.000001000.00000 63 D8 0.00461 -0.00785 0.000001000.00000 64 D9 0.06431 0.02731 0.000001000.00000 65 D10 0.14800 -0.18618 0.000001000.00000 66 D11 0.08249 0.08704 0.000001000.00000 67 D12 0.16618 -0.12645 0.000001000.00000 68 D13 -0.10041 -0.00495 0.000001000.00000 69 D14 -0.01485 -0.19232 0.000001000.00000 70 D15 -0.18942 0.21207 0.000001000.00000 71 D16 -0.10385 0.02469 0.000001000.00000 72 D17 -0.11689 0.01473 0.000001000.00000 73 D18 -0.13691 -0.04208 0.000001000.00000 74 D19 0.15671 -0.00706 0.000001000.00000 75 D20 0.16383 -0.02204 0.000001000.00000 76 D21 0.17032 -0.01256 0.000001000.00000 77 D22 0.15271 -0.02833 0.000001000.00000 78 D23 0.15983 -0.04330 0.000001000.00000 79 D24 0.16632 -0.03382 0.000001000.00000 80 D25 0.16917 -0.02823 0.000001000.00000 81 D26 0.17629 -0.04321 0.000001000.00000 82 D27 0.18277 -0.03372 0.000001000.00000 83 D28 0.07740 0.01021 0.000001000.00000 84 D29 0.09558 0.06993 0.000001000.00000 85 D30 0.00579 -0.05652 0.000001000.00000 86 D31 -0.00046 -0.01847 0.000001000.00000 87 D32 -0.00755 -0.03361 0.000001000.00000 88 D33 -0.01393 -0.01322 0.000001000.00000 89 D34 -0.02018 0.02483 0.000001000.00000 90 D35 -0.02728 0.00969 0.000001000.00000 91 D36 0.00175 -0.02683 0.000001000.00000 92 D37 -0.00450 0.01122 0.000001000.00000 93 D38 -0.01159 -0.00392 0.000001000.00000 94 D39 -0.09619 0.04061 0.000001000.00000 95 D40 -0.14501 0.13348 0.000001000.00000 96 D41 -0.05944 -0.05389 0.000001000.00000 97 D42 -0.05160 -0.09782 0.000001000.00000 98 D43 -0.14060 0.11920 0.000001000.00000 RFO step: Lambda0=3.272557066D-07 Lambda=-1.66642118D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435678 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 0.00028 0.00000 0.00009 0.00010 2.61102 R2 4.01001 0.00003 0.00000 -0.00081 -0.00081 4.00920 R3 2.07993 0.00004 0.00000 0.00005 0.00005 2.07997 R4 2.07633 0.00008 0.00000 0.00006 0.00006 2.07639 R5 4.53430 0.00009 0.00000 0.00029 0.00029 4.53458 R6 4.52413 0.00006 0.00000 -0.00134 -0.00133 4.52280 R7 2.63987 0.00016 0.00000 0.00082 0.00083 2.64069 R8 2.08249 -0.00003 0.00000 -0.00008 -0.00008 2.08240 R9 2.61153 0.00032 0.00000 0.00011 0.00011 2.61164 R10 2.08244 -0.00004 0.00000 -0.00010 -0.00010 2.08234 R11 3.99553 0.00010 0.00000 0.00396 0.00395 3.99948 R12 2.07656 0.00004 0.00000 0.00026 0.00026 2.07682 R13 2.07977 0.00012 0.00000 0.00026 0.00026 2.08003 R14 4.54263 0.00003 0.00000 -0.00351 -0.00351 4.53912 R15 4.50792 0.00010 0.00000 0.00585 0.00585 4.51377 R16 2.61375 0.00018 0.00000 -0.00043 -0.00043 2.61332 R17 5.52848 -0.00009 0.00000 -0.00171 -0.00172 5.52676 R18 4.47181 0.00001 0.00000 0.00794 0.00795 4.47975 R19 2.07813 -0.00003 0.00000 -0.00014 -0.00014 2.07799 R20 2.07901 0.00005 0.00000 0.00004 0.00004 2.07905 R21 4.47187 0.00005 0.00000 0.00762 0.00762 4.47950 R22 4.88036 -0.00013 0.00000 -0.00712 -0.00712 4.87324 R23 5.49014 0.00004 0.00000 0.01564 0.01563 5.50577 R24 2.07776 -0.00002 0.00000 0.00011 0.00011 2.07786 R25 2.07902 -0.00001 0.00000 -0.00014 -0.00015 2.07887 A1 2.11622 0.00006 0.00000 0.00024 0.00024 2.11646 A2 2.09408 -0.00009 0.00000 -0.00010 -0.00010 2.09398 A3 2.00457 -0.00007 0.00000 -0.00103 -0.00103 2.00355 A4 2.11693 -0.00014 0.00000 -0.00100 -0.00100 2.11593 A5 2.08718 0.00011 0.00000 0.00055 0.00055 2.08773 A6 2.06617 0.00002 0.00000 -0.00024 -0.00025 2.06592 A7 2.11650 -0.00023 0.00000 -0.00099 -0.00099 2.11550 A8 2.06659 0.00003 0.00000 -0.00045 -0.00045 2.06614 A9 2.08682 0.00018 0.00000 0.00096 0.00096 2.08777 A10 2.09261 0.00001 0.00000 0.00056 0.00057 2.09318 A11 2.11623 0.00000 0.00000 -0.00021 -0.00022 2.11600 A12 2.00481 -0.00007 0.00000 -0.00144 -0.00144 2.00337 A13 2.09293 0.00010 0.00000 0.00095 0.00094 2.09387 A14 2.09308 0.00002 0.00000 0.00073 0.00073 2.09382 A15 2.01361 -0.00010 0.00000 -0.00096 -0.00096 2.01264 A16 2.09509 0.00006 0.00000 -0.00018 -0.00018 2.09491 A17 2.09237 0.00006 0.00000 0.00163 0.00164 2.09400 A18 2.01361 -0.00009 0.00000 -0.00092 -0.00092 2.01268 A19 1.73029 0.00035 0.00000 0.00165 0.00164 1.73192 A20 1.54630 0.00001 0.00000 0.00446 0.00447 1.55076 A21 1.77805 -0.00013 0.00000 -0.00384 -0.00384 1.77421 A22 1.72962 0.00033 0.00000 0.00262 0.00261 1.73223 A23 1.77529 -0.00010 0.00000 -0.00237 -0.00237 1.77293 A24 1.55319 -0.00007 0.00000 0.00232 0.00233 1.55552 A25 1.91684 -0.00002 0.00000 0.00061 0.00060 1.91744 A26 1.59203 -0.00003 0.00000 -0.00381 -0.00380 1.58823 A27 1.57289 -0.00001 0.00000 0.00126 0.00126 1.57415 A28 1.92263 -0.00014 0.00000 -0.00159 -0.00161 1.92103 A29 1.58055 0.00004 0.00000 0.00052 0.00052 1.58108 A30 1.57471 0.00002 0.00000 -0.00030 -0.00029 1.57441 D1 -0.59914 -0.00028 0.00000 -0.00546 -0.00546 -0.60460 D2 2.71723 -0.00015 0.00000 -0.00078 -0.00078 2.71645 D3 2.95103 0.00001 0.00000 -0.00269 -0.00269 2.94834 D4 -0.01579 0.00013 0.00000 0.00199 0.00199 -0.01380 D5 -0.00349 0.00001 0.00000 0.00172 0.00172 -0.00177 D6 -2.96992 0.00010 0.00000 0.00481 0.00481 -2.96512 D7 2.96537 -0.00011 0.00000 -0.00282 -0.00282 2.96255 D8 -0.00106 -0.00001 0.00000 0.00026 0.00026 -0.00080 D9 -2.95402 0.00001 0.00000 0.00265 0.00265 -2.95138 D10 0.59958 0.00022 0.00000 0.00607 0.00607 0.60565 D11 0.01042 -0.00010 0.00000 -0.00062 -0.00062 0.00980 D12 -2.71916 0.00011 0.00000 0.00280 0.00280 -2.71636 D13 -0.00948 0.00006 0.00000 0.00576 0.00576 -0.00372 D14 -2.70738 0.00001 0.00000 0.00463 0.00462 -2.70276 D15 2.68475 0.00007 0.00000 0.00732 0.00733 2.69208 D16 -0.01314 0.00002 0.00000 0.00619 0.00618 -0.00696 D17 1.04030 -0.00004 0.00000 0.00091 0.00091 1.04121 D18 -1.92651 0.00008 0.00000 0.00559 0.00559 -1.92092 D19 -0.88826 -0.00008 0.00000 -0.00801 -0.00801 -0.89627 D20 1.24927 -0.00003 0.00000 -0.00837 -0.00837 1.24090 D21 -3.02024 -0.00012 0.00000 -0.00929 -0.00929 -3.02954 D22 1.23135 0.00001 0.00000 -0.00688 -0.00687 1.22448 D23 -2.91432 0.00006 0.00000 -0.00723 -0.00722 -2.92154 D24 -0.90064 -0.00003 0.00000 -0.00815 -0.00815 -0.90879 D25 -3.04267 -0.00007 0.00000 -0.00722 -0.00722 -3.04989 D26 -0.90515 -0.00002 0.00000 -0.00758 -0.00758 -0.91272 D27 1.10853 -0.00011 0.00000 -0.00850 -0.00850 1.10003 D28 -1.04763 0.00010 0.00000 0.00172 0.00173 -1.04591 D29 1.91681 -0.00001 0.00000 -0.00154 -0.00154 1.91527 D30 0.92088 0.00003 0.00000 -0.00757 -0.00758 0.91330 D31 -1.21791 -0.00007 0.00000 -0.00708 -0.00709 -1.22499 D32 3.05152 0.00004 0.00000 -0.00610 -0.00610 3.04541 D33 3.07256 0.00012 0.00000 -0.00682 -0.00683 3.06574 D34 0.93378 0.00002 0.00000 -0.00633 -0.00633 0.92745 D35 -1.07998 0.00013 0.00000 -0.00535 -0.00535 -1.08533 D36 -1.19989 0.00002 0.00000 -0.00797 -0.00798 -1.20787 D37 2.94451 -0.00008 0.00000 -0.00748 -0.00748 2.93703 D38 0.93075 0.00003 0.00000 -0.00650 -0.00650 0.92425 D39 -0.01894 0.00004 0.00000 0.00916 0.00915 -0.00978 D40 -1.81596 0.00005 0.00000 0.00967 0.00967 -1.80628 D41 1.76933 0.00001 0.00000 0.00854 0.00853 1.77786 D42 1.78754 0.00005 0.00000 0.00525 0.00524 1.79278 D43 -1.80142 0.00006 0.00000 0.00681 0.00681 -1.79461 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.016592 0.001800 NO RMS Displacement 0.004358 0.001200 NO Predicted change in Energy=-8.187920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885119 -1.013229 0.345309 2 6 0 -2.315168 -0.678480 -0.868020 3 6 0 -0.934185 -0.757722 -1.066311 4 6 0 -0.088120 -1.171915 -0.055071 5 6 0 -0.523571 0.317440 1.384200 6 6 0 -1.889569 0.389251 1.587492 7 1 0 -2.472402 -1.822865 0.966307 8 1 0 -3.939508 -0.774039 0.541185 9 1 0 -2.927319 -0.183695 -1.639237 10 1 0 -0.511347 -0.323079 -1.986386 11 1 0 0.999049 -1.057904 -0.168564 12 1 0 -0.398355 -1.939584 0.670181 13 1 0 -0.017929 1.080871 0.775368 14 1 0 0.114667 -0.198664 2.116793 15 1 0 -2.469507 1.211212 1.143558 16 1 0 -2.337915 -0.075360 2.478182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381691 0.000000 3 C 2.421590 1.397395 0.000000 4 C 2.829963 2.421592 1.382023 0.000000 5 C 2.902910 3.045353 2.707320 2.116435 0.000000 6 C 2.121576 2.711222 3.044827 2.894904 1.382908 7 H 1.100674 2.167739 2.762639 2.674275 2.924634 8 H 1.098779 2.152550 3.408266 3.917527 3.683833 9 H 2.151356 1.101960 2.151821 3.398119 3.894909 10 H 3.398221 2.151935 1.101928 2.151655 3.430928 11 H 3.918268 3.408407 2.152545 1.099007 2.573135 12 H 2.673513 2.762358 2.167791 1.100706 2.370582 13 H 3.576448 3.327664 2.758936 2.401999 1.099625 14 H 3.577763 3.878587 3.397762 2.388584 1.100184 15 H 2.399598 2.764273 3.334281 3.575892 2.154855 16 H 2.393361 3.400197 3.872919 3.561093 2.154746 6 7 8 9 10 6 C 0.000000 7 H 2.370447 0.000000 8 H 2.578807 1.852880 0.000000 9 H 3.437582 3.111701 2.475334 0.000000 10 H 3.896090 3.848830 4.283021 2.444762 0.000000 11 H 3.677242 3.731497 4.997366 4.282930 2.475023 12 H 2.913528 2.098329 3.730268 3.848664 3.111785 13 H 2.154279 3.806911 4.344457 3.986727 3.137168 14 H 2.154708 3.264135 4.387474 4.833391 4.152524 15 H 1.099557 3.039251 2.542632 3.146316 3.998123 16 H 1.100093 2.314655 2.608679 4.160802 4.830122 11 12 13 14 15 11 H 0.000000 12 H 1.852995 0.000000 13 H 2.549434 3.046134 0.000000 14 H 2.596784 2.320922 1.858551 0.000000 15 H 4.347578 3.800167 2.482496 3.100466 0.000000 16 H 4.371040 3.241310 3.101415 2.482129 1.858441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413131 -1.409606 0.510483 2 6 0 1.267697 -0.674222 -0.288265 3 6 0 1.239609 0.722888 -0.285446 4 6 0 0.354406 1.419744 0.515050 5 6 0 -1.466932 0.665509 -0.255115 6 6 0 -1.442900 -0.717176 -0.248974 7 1 0 0.113477 -1.051905 1.507348 8 1 0 0.322090 -2.494725 0.363707 9 1 0 1.864427 -1.184355 -1.061566 10 1 0 1.815818 1.259917 -1.056048 11 1 0 0.222420 2.501636 0.373971 12 1 0 0.068856 1.045948 1.510184 13 1 0 -1.317842 1.213323 -1.196842 14 1 0 -2.024844 1.208893 0.521978 15 1 0 -1.278301 -1.268833 -1.185781 16 1 0 -1.976168 -1.272715 0.536651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734162 3.8622871 2.4553897 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2079347058 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111658171047 A.U. after 12 cycles Convg = 0.5297D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226347 0.000056750 0.000103448 2 6 0.000005407 0.000023616 -0.000202818 3 6 -0.000039756 -0.000004813 -0.000118752 4 6 0.000035664 0.000095813 -0.000149941 5 6 -0.000074623 -0.000155399 -0.000025071 6 6 -0.000183321 -0.000009597 -0.000017923 7 1 0.000015178 0.000021508 0.000030251 8 1 -0.000057453 -0.000057992 0.000058816 9 1 0.000025438 -0.000024822 0.000012597 10 1 -0.000025319 -0.000042646 0.000021183 11 1 -0.000019903 -0.000085747 0.000053704 12 1 -0.000005117 0.000049167 0.000078271 13 1 0.000075554 0.000053532 0.000061000 14 1 0.000065996 -0.000022464 0.000006462 15 1 0.000002950 0.000074850 0.000044539 16 1 -0.000047043 0.000028245 0.000044233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226347 RMS 0.000077043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160591 RMS 0.000047525 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 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.05316 0.00276 0.01379 0.01609 0.01812 Eigenvalues --- 0.02411 0.02941 0.03936 0.04219 0.04412 Eigenvalues --- 0.05057 0.05170 0.05459 0.06261 0.06793 Eigenvalues --- 0.06928 0.07364 0.07785 0.07985 0.08225 Eigenvalues --- 0.08813 0.09119 0.09413 0.10860 0.14386 Eigenvalues --- 0.15636 0.16350 0.18631 0.30188 0.31119 Eigenvalues --- 0.31519 0.31812 0.31933 0.32753 0.32995 Eigenvalues --- 0.33772 0.33873 0.33876 0.46761 0.50840 Eigenvalues --- 0.54421 0.649931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 R15 D15 1 0.42801 0.39721 0.25542 0.22374 0.21006 R5 D1 D14 R6 D10 1 0.20661 0.20036 -0.19439 0.18713 -0.18612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01941 -0.08723 -0.00002 -0.05316 2 R2 -0.25466 0.39721 0.00006 0.00276 3 R3 0.00345 -0.01166 -0.00005 0.01379 4 R4 0.01006 -0.01837 -0.00001 0.01609 5 R5 -0.18556 0.20661 0.00000 0.01812 6 R6 -0.18827 0.18713 0.00000 0.02411 7 R7 -0.03010 0.07742 -0.00008 0.02941 8 R8 -0.00017 -0.00092 -0.00003 0.03936 9 R9 0.02250 -0.09428 -0.00006 0.04219 10 R10 -0.00016 -0.00173 0.00002 0.04412 11 R11 -0.27556 0.42801 0.00003 0.05057 12 R12 0.00278 -0.00912 0.00004 0.05170 13 R13 0.00426 -0.01139 -0.00002 0.05459 14 R14 -0.20163 0.17523 0.00004 0.06261 15 R15 -0.18823 0.22374 0.00014 0.06793 16 R16 0.01351 -0.11351 -0.00001 0.06928 17 R17 0.05353 -0.03068 -0.00004 0.07364 18 R18 -0.15746 0.07047 0.00000 0.07785 19 R19 0.00757 -0.00843 -0.00005 0.07985 20 R20 0.00344 -0.01507 -0.00002 0.08225 21 R21 -0.16195 0.06999 0.00010 0.08813 22 R22 -0.23527 0.25542 0.00000 0.09119 23 R23 -0.08876 0.01280 0.00001 0.09413 24 R24 0.00123 -0.00714 0.00013 0.10860 25 R25 0.00466 -0.01030 0.00017 0.14386 26 A1 -0.01411 0.00723 0.00000 0.15636 27 A2 -0.02895 0.04275 0.00009 0.16350 28 A3 0.00929 0.03491 0.00001 0.18631 29 A4 0.02515 0.03421 0.00006 0.30188 30 A5 -0.01584 -0.00464 -0.00001 0.31119 31 A6 -0.00609 -0.02062 0.00001 0.31519 32 A7 0.02833 0.02318 0.00001 0.31812 33 A8 -0.01063 -0.01502 -0.00003 0.31933 34 A9 -0.01470 0.00114 0.00009 0.32753 35 A10 -0.02905 0.05139 0.00000 0.32995 36 A11 -0.00627 -0.00041 -0.00005 0.33772 37 A12 0.00524 0.02298 -0.00002 0.33873 38 A13 -0.01077 0.01173 0.00002 0.33876 39 A14 -0.03110 0.05470 0.00026 0.46761 40 A15 0.00625 0.01723 -0.00002 0.50840 41 A16 -0.01117 0.01947 0.00008 0.54421 42 A17 -0.02887 0.04214 0.00014 0.64993 43 A18 0.00611 0.01037 0.000001000.00000 44 A19 0.05819 -0.01643 0.000001000.00000 45 A20 0.03335 -0.14862 0.000001000.00000 46 A21 -0.00586 -0.05659 0.000001000.00000 47 A22 0.02791 -0.00365 0.000001000.00000 48 A23 0.00432 -0.02721 0.000001000.00000 49 A24 0.04560 -0.16344 0.000001000.00000 50 A25 0.03354 -0.00726 0.000001000.00000 51 A26 0.02173 -0.10997 0.000001000.00000 52 A27 0.02973 -0.08098 0.000001000.00000 53 A28 0.03980 -0.00755 0.000001000.00000 54 A29 0.02189 -0.07790 0.000001000.00000 55 A30 0.01939 -0.08730 0.000001000.00000 56 D1 -0.18922 0.20036 0.000001000.00000 57 D2 -0.20963 0.14411 0.000001000.00000 58 D3 -0.09546 -0.04861 0.000001000.00000 59 D4 -0.11587 -0.10487 0.000001000.00000 60 D5 0.00317 -0.00555 0.000001000.00000 61 D6 -0.01452 -0.06514 0.000001000.00000 62 D7 0.02231 0.05153 0.000001000.00000 63 D8 0.00462 -0.00806 0.000001000.00000 64 D9 0.06393 0.02680 0.000001000.00000 65 D10 0.14716 -0.18612 0.000001000.00000 66 D11 0.08231 0.08554 0.000001000.00000 67 D12 0.16554 -0.12738 0.000001000.00000 68 D13 -0.10037 -0.00706 0.000001000.00000 69 D14 -0.01482 -0.19439 0.000001000.00000 70 D15 -0.18942 0.21006 0.000001000.00000 71 D16 -0.10386 0.02274 0.000001000.00000 72 D17 -0.11639 0.01505 0.000001000.00000 73 D18 -0.13681 -0.04120 0.000001000.00000 74 D19 0.15682 -0.00520 0.000001000.00000 75 D20 0.16397 -0.02000 0.000001000.00000 76 D21 0.17054 -0.01147 0.000001000.00000 77 D22 0.15287 -0.02562 0.000001000.00000 78 D23 0.16002 -0.04042 0.000001000.00000 79 D24 0.16658 -0.03189 0.000001000.00000 80 D25 0.16922 -0.02655 0.000001000.00000 81 D26 0.17637 -0.04136 0.000001000.00000 82 D27 0.18294 -0.03282 0.000001000.00000 83 D28 0.07693 0.01053 0.000001000.00000 84 D29 0.09532 0.06926 0.000001000.00000 85 D30 0.00652 -0.05309 0.000001000.00000 86 D31 0.00031 -0.01575 0.000001000.00000 87 D32 -0.00682 -0.02998 0.000001000.00000 88 D33 -0.01339 -0.00822 0.000001000.00000 89 D34 -0.01960 0.02912 0.000001000.00000 90 D35 -0.02673 0.01489 0.000001000.00000 91 D36 0.00231 -0.02268 0.000001000.00000 92 D37 -0.00389 0.01466 0.000001000.00000 93 D38 -0.01103 0.00043 0.000001000.00000 94 D39 -0.09615 0.03706 0.000001000.00000 95 D40 -0.14505 0.13057 0.000001000.00000 96 D41 -0.05949 -0.05675 0.000001000.00000 97 D42 -0.05147 -0.10058 0.000001000.00000 98 D43 -0.14052 0.11655 0.000001000.00000 RFO step: Lambda0=8.879439260D-09 Lambda=-3.07305001D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229149 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61102 0.00016 0.00000 0.00013 0.00013 2.61115 R2 4.00920 -0.00002 0.00000 -0.00140 -0.00140 4.00780 R3 2.07997 0.00004 0.00000 0.00009 0.00009 2.08007 R4 2.07639 0.00007 0.00000 0.00010 0.00010 2.07650 R5 4.53458 0.00009 0.00000 0.00093 0.00093 4.53551 R6 4.52280 0.00002 0.00000 -0.00308 -0.00308 4.51972 R7 2.64069 -0.00006 0.00000 0.00003 0.00003 2.64072 R8 2.08240 -0.00003 0.00000 -0.00009 -0.00009 2.08232 R9 2.61164 0.00006 0.00000 -0.00011 -0.00011 2.61154 R10 2.08234 -0.00004 0.00000 -0.00011 -0.00011 2.08224 R11 3.99948 0.00006 0.00000 0.00050 0.00050 3.99998 R12 2.07682 -0.00003 0.00000 -0.00007 -0.00007 2.07675 R13 2.08003 0.00005 0.00000 0.00013 0.00013 2.08016 R14 4.53912 0.00005 0.00000 -0.00198 -0.00198 4.53714 R15 4.51377 0.00003 0.00000 0.00032 0.00032 4.51409 R16 2.61332 0.00015 0.00000 0.00003 0.00003 2.61335 R17 5.52676 -0.00011 0.00000 -0.00654 -0.00654 5.52022 R18 4.47975 -0.00008 0.00000 -0.00177 -0.00177 4.47798 R19 2.07799 0.00002 0.00000 -0.00001 -0.00001 2.07798 R20 2.07905 0.00004 0.00000 0.00016 0.00016 2.07921 R21 4.47950 -0.00002 0.00000 -0.00112 -0.00112 4.47837 R22 4.87324 -0.00003 0.00000 -0.00257 -0.00257 4.87067 R23 5.50577 -0.00001 0.00000 0.00354 0.00354 5.50931 R24 2.07786 0.00000 0.00000 -0.00001 -0.00001 2.07785 R25 2.07887 0.00003 0.00000 0.00012 0.00012 2.07900 A1 2.11646 0.00001 0.00000 0.00011 0.00011 2.11658 A2 2.09398 -0.00001 0.00000 0.00024 0.00024 2.09422 A3 2.00355 -0.00004 0.00000 -0.00050 -0.00051 2.00304 A4 2.11593 -0.00004 0.00000 -0.00041 -0.00041 2.11551 A5 2.08773 0.00003 0.00000 0.00037 0.00037 2.08809 A6 2.06592 0.00001 0.00000 -0.00001 -0.00001 2.06591 A7 2.11550 -0.00006 0.00000 -0.00036 -0.00037 2.11514 A8 2.06614 0.00002 0.00000 -0.00001 -0.00001 2.06613 A9 2.08777 0.00004 0.00000 0.00033 0.00033 2.08810 A10 2.09318 0.00001 0.00000 0.00031 0.00031 2.09349 A11 2.11600 0.00000 0.00000 0.00000 0.00000 2.11601 A12 2.00337 -0.00003 0.00000 -0.00061 -0.00061 2.00276 A13 2.09387 0.00004 0.00000 0.00096 0.00096 2.09484 A14 2.09382 0.00001 0.00000 -0.00002 -0.00002 2.09380 A15 2.01264 -0.00004 0.00000 -0.00077 -0.00077 2.01187 A16 2.09491 0.00002 0.00000 0.00053 0.00053 2.09544 A17 2.09400 0.00002 0.00000 0.00036 0.00036 2.09436 A18 2.01268 -0.00003 0.00000 -0.00049 -0.00049 2.01219 A19 1.73192 0.00014 0.00000 0.00106 0.00106 1.73298 A20 1.55076 -0.00001 0.00000 0.00004 0.00004 1.55080 A21 1.77421 -0.00003 0.00000 -0.00081 -0.00081 1.77340 A22 1.73223 0.00012 0.00000 0.00166 0.00166 1.73389 A23 1.77293 -0.00001 0.00000 0.00013 0.00013 1.77306 A24 1.55552 -0.00008 0.00000 -0.00122 -0.00122 1.55430 A25 1.91744 0.00000 0.00000 0.00079 0.00079 1.91823 A26 1.58823 -0.00001 0.00000 -0.00132 -0.00132 1.58691 A27 1.57415 -0.00002 0.00000 -0.00011 -0.00011 1.57404 A28 1.92103 -0.00009 0.00000 -0.00113 -0.00114 1.91989 A29 1.58108 0.00006 0.00000 0.00118 0.00119 1.58226 A30 1.57441 0.00001 0.00000 -0.00103 -0.00103 1.57339 D1 -0.60460 -0.00006 0.00000 -0.00038 -0.00038 -0.60498 D2 2.71645 -0.00007 0.00000 -0.00004 -0.00004 2.71641 D3 2.94834 0.00006 0.00000 0.00016 0.00016 2.94849 D4 -0.01380 0.00005 0.00000 0.00050 0.00050 -0.01330 D5 -0.00177 0.00000 0.00000 0.00060 0.00060 -0.00117 D6 -2.96512 -0.00001 0.00000 0.00085 0.00085 -2.96427 D7 2.96255 0.00001 0.00000 0.00030 0.00030 2.96284 D8 -0.00080 0.00000 0.00000 0.00055 0.00055 -0.00025 D9 -2.95138 -0.00003 0.00000 0.00020 0.00020 -2.95117 D10 0.60565 0.00002 0.00000 0.00117 0.00117 0.60682 D11 0.00980 -0.00003 0.00000 -0.00009 -0.00009 0.00971 D12 -2.71636 0.00002 0.00000 0.00088 0.00088 -2.71548 D13 -0.00372 0.00002 0.00000 0.00330 0.00330 -0.00042 D14 -2.70276 0.00000 0.00000 0.00242 0.00242 -2.70034 D15 2.69208 0.00003 0.00000 0.00356 0.00356 2.69564 D16 -0.00696 0.00001 0.00000 0.00268 0.00268 -0.00428 D17 1.04121 0.00002 0.00000 0.00035 0.00035 1.04156 D18 -1.92092 0.00001 0.00000 0.00069 0.00069 -1.92024 D19 -0.89627 -0.00002 0.00000 -0.00399 -0.00399 -0.90026 D20 1.24090 0.00001 0.00000 -0.00317 -0.00317 1.23773 D21 -3.02954 -0.00002 0.00000 -0.00367 -0.00367 -3.03320 D22 1.22448 0.00000 0.00000 -0.00378 -0.00378 1.22069 D23 -2.92154 0.00003 0.00000 -0.00297 -0.00297 -2.92451 D24 -0.90879 0.00000 0.00000 -0.00346 -0.00346 -0.91225 D25 -3.04989 -0.00004 0.00000 -0.00435 -0.00435 -3.05424 D26 -0.91272 -0.00002 0.00000 -0.00353 -0.00353 -0.91626 D27 1.10003 -0.00004 0.00000 -0.00403 -0.00403 1.09600 D28 -1.04591 0.00004 0.00000 0.00159 0.00159 -1.04432 D29 1.91527 0.00005 0.00000 0.00130 0.00130 1.91657 D30 0.91330 0.00000 0.00000 -0.00447 -0.00448 0.90882 D31 -1.22499 -0.00004 0.00000 -0.00514 -0.00515 -1.23014 D32 3.04541 0.00000 0.00000 -0.00436 -0.00436 3.04105 D33 3.06574 0.00006 0.00000 -0.00351 -0.00351 3.06223 D34 0.92745 0.00001 0.00000 -0.00418 -0.00418 0.92327 D35 -1.08533 0.00006 0.00000 -0.00339 -0.00339 -1.08873 D36 -1.20787 0.00001 0.00000 -0.00439 -0.00439 -1.21226 D37 2.93703 -0.00003 0.00000 -0.00506 -0.00506 2.93197 D38 0.92425 0.00001 0.00000 -0.00428 -0.00428 0.91997 D39 -0.00978 0.00003 0.00000 0.00494 0.00493 -0.00485 D40 -1.80628 0.00000 0.00000 0.00394 0.00394 -1.80234 D41 1.77786 -0.00001 0.00000 0.00306 0.00306 1.78092 D42 1.79278 0.00004 0.00000 0.00430 0.00429 1.79707 D43 -1.79461 0.00005 0.00000 0.00455 0.00455 -1.79005 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008199 0.001800 NO RMS Displacement 0.002291 0.001200 NO Predicted change in Energy=-1.529956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883823 -1.013246 0.346173 2 6 0 -2.315558 -0.679302 -0.868248 3 6 0 -0.934644 -0.757612 -1.067493 4 6 0 -0.087965 -1.170615 -0.056357 5 6 0 -0.524008 0.316160 1.385788 6 6 0 -1.890198 0.390800 1.586862 7 1 0 -2.469895 -1.822031 0.967560 8 1 0 -3.938291 -0.775085 0.543184 9 1 0 -2.928642 -0.185703 -1.639417 10 1 0 -0.512803 -0.322990 -1.987969 11 1 0 0.999089 -1.055938 -0.169934 12 1 0 -0.397043 -1.938866 0.668875 13 1 0 -0.014615 1.079001 0.779360 14 1 0 0.111765 -0.203003 2.118492 15 1 0 -2.468405 1.212963 1.141062 16 1 0 -2.341264 -0.072295 2.477048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381761 0.000000 3 C 2.421384 1.397410 0.000000 4 C 2.829067 2.421307 1.381967 0.000000 5 C 2.901181 3.046519 2.709280 2.116699 0.000000 6 C 2.120837 2.711756 3.045905 2.895900 1.382924 7 H 1.100723 2.167912 2.762503 2.673264 2.921173 8 H 1.098834 2.152807 3.408296 3.916747 3.682136 9 H 2.151605 1.101914 2.151792 3.397879 3.896921 10 H 3.398001 2.151897 1.101872 2.151761 3.433784 11 H 3.917294 3.408282 2.152657 1.098971 2.573469 12 H 2.673010 2.762236 2.167798 1.100773 2.369647 13 H 3.577361 3.331754 2.762330 2.400953 1.099619 14 H 3.573676 3.878064 3.398980 2.388752 1.100269 15 H 2.400090 2.764301 3.333663 3.575158 2.155186 16 H 2.391734 3.400019 3.874534 3.563960 2.155033 6 7 8 9 10 6 C 0.000000 7 H 2.369853 0.000000 8 H 2.577448 1.852668 0.000000 9 H 3.437965 3.111969 2.475986 0.000000 10 H 3.896939 3.848699 4.283117 2.444712 0.000000 11 H 3.677957 3.730233 4.996512 4.282962 2.475536 12 H 2.915400 2.097516 3.729694 3.848479 3.111796 13 H 2.154877 3.805234 4.346108 3.992683 3.141955 14 H 2.154783 3.257432 4.383130 4.833866 4.155419 15 H 1.099551 3.039950 2.543690 3.146292 3.996795 16 H 1.100159 2.314450 2.604657 4.159707 4.831407 11 12 13 14 15 11 H 0.000000 12 H 1.852660 0.000000 13 H 2.546903 3.044007 0.000000 14 H 2.598410 2.318080 1.858166 0.000000 15 H 4.346278 3.800990 2.483920 3.101226 0.000000 16 H 4.374017 3.245547 3.101762 2.482539 1.858201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403916 -1.410738 0.511133 2 6 0 1.264435 -0.681724 -0.287183 3 6 0 1.244820 0.715548 -0.285665 4 6 0 0.362942 1.418031 0.513485 5 6 0 -1.463939 0.673310 -0.253528 6 6 0 -1.446935 -0.709507 -0.250821 7 1 0 0.105190 -1.050210 1.507312 8 1 0 0.306121 -2.495518 0.365782 9 1 0 1.859006 -1.196144 -1.059238 10 1 0 1.824793 1.248327 -1.056314 11 1 0 0.236994 2.500513 0.371692 12 1 0 0.075102 1.047090 1.509102 13 1 0 -1.314060 1.223585 -1.193686 14 1 0 -2.017356 1.217640 0.526233 15 1 0 -1.283977 -1.260147 -1.188506 16 1 0 -1.983251 -1.264655 0.533094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754824 3.8605236 2.4547448 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2059110266 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111656134174 A.U. after 12 cycles Convg = 0.3944D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102838 0.000051559 0.000132154 2 6 0.000055378 0.000042312 -0.000135546 3 6 -0.000127313 0.000073087 -0.000066673 4 6 0.000113979 -0.000046225 -0.000047383 5 6 0.000019936 -0.000159183 -0.000016203 6 6 -0.000190137 -0.000122176 -0.000111921 7 1 0.000021311 0.000012827 -0.000014173 8 1 -0.000043453 -0.000059647 0.000004288 9 1 -0.000007142 -0.000028471 0.000015192 10 1 0.000002380 -0.000041751 -0.000001836 11 1 0.000002424 -0.000045916 0.000028551 12 1 -0.000024817 0.000049884 0.000041341 13 1 -0.000014297 0.000085946 0.000038602 14 1 0.000012048 0.000022309 0.000028813 15 1 0.000057910 0.000114010 0.000046949 16 1 0.000018954 0.000051435 0.000057844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190137 RMS 0.000070598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112637 RMS 0.000029667 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 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.05356 0.00225 0.01347 0.01608 0.01866 Eigenvalues --- 0.02414 0.02860 0.03921 0.04160 0.04409 Eigenvalues --- 0.05069 0.05175 0.05460 0.06251 0.06661 Eigenvalues --- 0.06925 0.07350 0.07788 0.07989 0.08225 Eigenvalues --- 0.08775 0.09129 0.09413 0.10802 0.14178 Eigenvalues --- 0.15634 0.16285 0.18630 0.30183 0.31121 Eigenvalues --- 0.31524 0.31815 0.31929 0.32754 0.32996 Eigenvalues --- 0.33769 0.33873 0.33876 0.46705 0.50894 Eigenvalues --- 0.54416 0.651391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 R15 D15 1 0.42562 0.40005 0.26186 0.22145 0.20347 R5 D1 D14 R6 D10 1 0.20292 0.20276 -0.19952 0.19207 -0.18942 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01928 -0.08832 -0.00006 -0.05356 2 R2 -0.25454 0.40005 -0.00004 0.00225 3 R3 0.00349 -0.01211 -0.00002 0.01347 4 R4 0.01006 -0.01905 -0.00001 0.01608 5 R5 -0.18566 0.20292 -0.00001 0.01866 6 R6 -0.18825 0.19207 0.00000 0.02414 7 R7 -0.03018 0.07828 -0.00005 0.02860 8 R8 -0.00016 -0.00051 -0.00001 0.03921 9 R9 0.02251 -0.09423 -0.00002 0.04160 10 R10 -0.00015 -0.00122 -0.00001 0.04409 11 R11 -0.27565 0.42562 0.00005 0.05069 12 R12 0.00278 -0.00883 0.00006 0.05175 13 R13 0.00422 -0.01203 0.00002 0.05460 14 R14 -0.20174 0.17809 0.00005 0.06251 15 R15 -0.18829 0.22145 0.00009 0.06661 16 R16 0.01344 -0.11435 0.00001 0.06925 17 R17 0.05389 -0.01613 -0.00001 0.07350 18 R18 -0.15743 0.07444 0.00001 0.07788 19 R19 0.00763 -0.00855 -0.00005 0.07989 20 R20 0.00340 -0.01572 -0.00002 0.08225 21 R21 -0.16197 0.07181 0.00007 0.08775 22 R22 -0.23517 0.26186 0.00010 0.09129 23 R23 -0.08898 0.00642 0.00004 0.09413 24 R24 0.00119 -0.00729 0.00006 0.10802 25 R25 0.00469 -0.01076 0.00002 0.14178 26 A1 -0.01421 0.00730 -0.00001 0.15634 27 A2 -0.02894 0.04222 -0.00003 0.16285 28 A3 0.00936 0.03648 0.00000 0.18630 29 A4 0.02501 0.03552 0.00003 0.30183 30 A5 -0.01578 -0.00582 -0.00001 0.31121 31 A6 -0.00599 -0.02072 0.00001 0.31524 32 A7 0.02831 0.02501 0.00000 0.31815 33 A8 -0.01060 -0.01541 0.00000 0.31929 34 A9 -0.01469 -0.00031 0.00003 0.32754 35 A10 -0.02914 0.04966 0.00001 0.32996 36 A11 -0.00625 0.00045 -0.00002 0.33769 37 A12 0.00531 0.02493 0.00000 0.33873 38 A13 -0.01081 0.00950 0.00000 0.33876 39 A14 -0.03112 0.05435 0.00012 0.46705 40 A15 0.00636 0.01937 -0.00007 0.50894 41 A16 -0.01121 0.01840 0.00000 0.54416 42 A17 -0.02879 0.04099 0.00011 0.65139 43 A18 0.00616 0.01176 0.000001000.00000 44 A19 0.05825 -0.02102 0.000001000.00000 45 A20 0.03326 -0.14888 0.000001000.00000 46 A21 -0.00588 -0.05399 0.000001000.00000 47 A22 0.02779 -0.00925 0.000001000.00000 48 A23 0.00431 -0.02691 0.000001000.00000 49 A24 0.04563 -0.15990 0.000001000.00000 50 A25 0.03360 -0.00882 0.000001000.00000 51 A26 0.02167 -0.10713 0.000001000.00000 52 A27 0.02975 -0.08090 0.000001000.00000 53 A28 0.03994 -0.00397 0.000001000.00000 54 A29 0.02181 -0.08130 0.000001000.00000 55 A30 0.01931 -0.08580 0.000001000.00000 56 D1 -0.18898 0.20276 0.000001000.00000 57 D2 -0.20944 0.14644 0.000001000.00000 58 D3 -0.09529 -0.04951 0.000001000.00000 59 D4 -0.11574 -0.10583 0.000001000.00000 60 D5 0.00312 -0.00665 0.000001000.00000 61 D6 -0.01456 -0.06597 0.000001000.00000 62 D7 0.02228 0.05038 0.000001000.00000 63 D8 0.00460 -0.00894 0.000001000.00000 64 D9 0.06388 0.02653 0.000001000.00000 65 D10 0.14692 -0.18942 0.000001000.00000 66 D11 0.08227 0.08512 0.000001000.00000 67 D12 0.16531 -0.13084 0.000001000.00000 68 D13 -0.10043 -0.01344 0.000001000.00000 69 D14 -0.01481 -0.19952 0.000001000.00000 70 D15 -0.18950 0.20347 0.000001000.00000 71 D16 -0.10389 0.01739 0.000001000.00000 72 D17 -0.11623 0.01426 0.000001000.00000 73 D18 -0.13669 -0.04207 0.000001000.00000 74 D19 0.15695 0.00248 0.000001000.00000 75 D20 0.16409 -0.01409 0.000001000.00000 76 D21 0.17069 -0.00420 0.000001000.00000 77 D22 0.15297 -0.01847 0.000001000.00000 78 D23 0.16011 -0.03504 0.000001000.00000 79 D24 0.16671 -0.02515 0.000001000.00000 80 D25 0.16935 -0.01750 0.000001000.00000 81 D26 0.17648 -0.03406 0.000001000.00000 82 D27 0.18309 -0.02417 0.000001000.00000 83 D28 0.07673 0.00635 0.000001000.00000 84 D29 0.09511 0.06493 0.000001000.00000 85 D30 0.00691 -0.04426 0.000001000.00000 86 D31 0.00078 -0.00530 0.000001000.00000 87 D32 -0.00640 -0.02192 0.000001000.00000 88 D33 -0.01311 -0.00316 0.000001000.00000 89 D34 -0.01924 0.03579 0.000001000.00000 90 D35 -0.02641 0.01918 0.000001000.00000 91 D36 0.00265 -0.01471 0.000001000.00000 92 D37 -0.00348 0.02424 0.000001000.00000 93 D38 -0.01066 0.00763 0.000001000.00000 94 D39 -0.09618 0.02695 0.000001000.00000 95 D40 -0.14510 0.12290 0.000001000.00000 96 D41 -0.05948 -0.06318 0.000001000.00000 97 D42 -0.05152 -0.10939 0.000001000.00000 98 D43 -0.14059 0.10753 0.000001000.00000 RFO step: Lambda0=7.832453834D-08 Lambda=-1.37156705D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169401 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61115 0.00010 0.00000 0.00001 0.00001 2.61116 R2 4.00780 -0.00005 0.00000 -0.00097 -0.00097 4.00683 R3 2.08007 0.00001 0.00000 0.00001 0.00001 2.08008 R4 2.07650 0.00003 0.00000 0.00003 0.00003 2.07653 R5 4.53551 0.00006 0.00000 0.00196 0.00196 4.53747 R6 4.51972 0.00002 0.00000 -0.00150 -0.00150 4.51822 R7 2.64072 -0.00005 0.00000 0.00007 0.00007 2.64079 R8 2.08232 -0.00002 0.00000 -0.00010 -0.00010 2.08221 R9 2.61154 0.00011 0.00000 0.00003 0.00003 2.61157 R10 2.08224 -0.00001 0.00000 -0.00007 -0.00007 2.08217 R11 3.99998 0.00002 0.00000 0.00130 0.00130 4.00128 R12 2.07675 -0.00001 0.00000 -0.00003 -0.00003 2.07673 R13 2.08016 0.00002 0.00000 0.00007 0.00007 2.08023 R14 4.53714 0.00005 0.00000 -0.00021 -0.00021 4.53693 R15 4.51409 0.00002 0.00000 0.00110 0.00110 4.51518 R16 2.61335 0.00007 0.00000 -0.00018 -0.00018 2.61317 R17 5.52022 -0.00005 0.00000 -0.00506 -0.00506 5.51515 R18 4.47798 -0.00005 0.00000 -0.00104 -0.00104 4.47694 R19 2.07798 0.00001 0.00000 -0.00003 -0.00003 2.07795 R20 2.07921 0.00001 0.00000 -0.00002 -0.00002 2.07919 R21 4.47837 -0.00002 0.00000 -0.00043 -0.00043 4.47794 R22 4.87067 -0.00001 0.00000 -0.00095 -0.00095 4.86972 R23 5.50931 0.00000 0.00000 0.00269 0.00269 5.51200 R24 2.07785 0.00001 0.00000 -0.00001 -0.00001 2.07784 R25 2.07900 0.00001 0.00000 0.00001 0.00001 2.07901 A1 2.11658 0.00000 0.00000 -0.00008 -0.00008 2.11649 A2 2.09422 -0.00001 0.00000 0.00020 0.00020 2.09443 A3 2.00304 -0.00001 0.00000 -0.00035 -0.00035 2.00269 A4 2.11551 -0.00002 0.00000 -0.00032 -0.00032 2.11519 A5 2.08809 -0.00001 0.00000 0.00011 0.00011 2.08820 A6 2.06591 0.00003 0.00000 0.00024 0.00024 2.06615 A7 2.11514 -0.00002 0.00000 -0.00012 -0.00012 2.11501 A8 2.06613 0.00002 0.00000 0.00007 0.00007 2.06620 A9 2.08810 0.00000 0.00000 0.00013 0.00013 2.08824 A10 2.09349 0.00002 0.00000 0.00049 0.00049 2.09398 A11 2.11601 -0.00001 0.00000 -0.00001 -0.00001 2.11600 A12 2.00276 -0.00001 0.00000 -0.00038 -0.00038 2.00238 A13 2.09484 -0.00001 0.00000 0.00013 0.00013 2.09497 A14 2.09380 0.00000 0.00000 0.00011 0.00011 2.09391 A15 2.01187 0.00000 0.00000 -0.00022 -0.00022 2.01165 A16 2.09544 -0.00002 0.00000 -0.00009 -0.00009 2.09534 A17 2.09436 -0.00002 0.00000 0.00009 0.00009 2.09445 A18 2.01219 0.00001 0.00000 -0.00013 -0.00013 2.01206 A19 1.73298 0.00005 0.00000 0.00036 0.00036 1.73334 A20 1.55080 0.00001 0.00000 0.00023 0.00023 1.55103 A21 1.77340 0.00001 0.00000 -0.00005 -0.00005 1.77335 A22 1.73389 0.00002 0.00000 0.00051 0.00051 1.73440 A23 1.77306 0.00002 0.00000 0.00032 0.00033 1.77338 A24 1.55430 -0.00004 0.00000 -0.00120 -0.00119 1.55310 A25 1.91823 0.00001 0.00000 0.00063 0.00063 1.91885 A26 1.58691 0.00002 0.00000 -0.00074 -0.00074 1.58617 A27 1.57404 0.00000 0.00000 -0.00003 -0.00003 1.57402 A28 1.91989 -0.00003 0.00000 -0.00084 -0.00085 1.91905 A29 1.58226 0.00006 0.00000 0.00154 0.00154 1.58380 A30 1.57339 0.00003 0.00000 -0.00035 -0.00035 1.57304 D1 -0.60498 -0.00003 0.00000 0.00022 0.00022 -0.60476 D2 2.71641 -0.00005 0.00000 0.00006 0.00006 2.71647 D3 2.94849 0.00005 0.00000 0.00095 0.00095 2.94945 D4 -0.01330 0.00004 0.00000 0.00080 0.00080 -0.01250 D5 -0.00117 0.00000 0.00000 0.00060 0.00060 -0.00058 D6 -2.96427 -0.00001 0.00000 0.00009 0.00009 -2.96418 D7 2.96284 0.00002 0.00000 0.00074 0.00074 2.96358 D8 -0.00025 0.00000 0.00000 0.00023 0.00023 -0.00002 D9 -2.95117 -0.00002 0.00000 -0.00007 -0.00007 -2.95124 D10 0.60682 -0.00001 0.00000 -0.00025 -0.00025 0.60657 D11 0.00971 0.00000 0.00000 0.00044 0.00044 0.01015 D12 -2.71548 0.00001 0.00000 0.00025 0.00025 -2.71523 D13 -0.00042 -0.00001 0.00000 0.00200 0.00200 0.00158 D14 -2.70034 0.00004 0.00000 0.00237 0.00237 -2.69798 D15 2.69564 -0.00004 0.00000 0.00200 0.00200 2.69763 D16 -0.00428 0.00001 0.00000 0.00236 0.00236 -0.00192 D17 1.04156 0.00001 0.00000 0.00070 0.00070 1.04226 D18 -1.92024 -0.00001 0.00000 0.00054 0.00054 -1.91969 D19 -0.90026 -0.00002 0.00000 -0.00336 -0.00336 -0.90362 D20 1.23773 -0.00002 0.00000 -0.00299 -0.00299 1.23473 D21 -3.03320 0.00000 0.00000 -0.00311 -0.00311 -3.03631 D22 1.22069 -0.00001 0.00000 -0.00338 -0.00338 1.21732 D23 -2.92451 -0.00002 0.00000 -0.00301 -0.00301 -2.92751 D24 -0.91225 0.00000 0.00000 -0.00313 -0.00313 -0.91538 D25 -3.05424 -0.00002 0.00000 -0.00369 -0.00369 -3.05793 D26 -0.91626 -0.00002 0.00000 -0.00332 -0.00332 -0.91958 D27 1.09600 -0.00001 0.00000 -0.00344 -0.00344 1.09256 D28 -1.04432 0.00002 0.00000 0.00085 0.00086 -1.04346 D29 1.91657 0.00004 0.00000 0.00136 0.00136 1.91793 D30 0.90882 -0.00001 0.00000 -0.00323 -0.00324 0.90558 D31 -1.23014 0.00000 0.00000 -0.00321 -0.00321 -1.23335 D32 3.04105 -0.00001 0.00000 -0.00298 -0.00298 3.03807 D33 3.06223 0.00002 0.00000 -0.00242 -0.00242 3.05980 D34 0.92327 0.00003 0.00000 -0.00240 -0.00240 0.92087 D35 -1.08873 0.00002 0.00000 -0.00217 -0.00217 -1.09089 D36 -1.21226 0.00001 0.00000 -0.00305 -0.00305 -1.21531 D37 2.93197 0.00001 0.00000 -0.00302 -0.00302 2.92894 D38 0.91997 0.00001 0.00000 -0.00279 -0.00279 0.91718 D39 -0.00485 0.00001 0.00000 0.00376 0.00376 -0.00109 D40 -1.80234 -0.00003 0.00000 0.00244 0.00244 -1.79991 D41 1.78092 0.00002 0.00000 0.00280 0.00280 1.78373 D42 1.79707 0.00003 0.00000 0.00333 0.00332 1.80039 D43 -1.79005 0.00000 0.00000 0.00332 0.00332 -1.78674 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005622 0.001800 NO RMS Displacement 0.001694 0.001200 NO Predicted change in Energy=-6.463908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882846 -1.013457 0.346811 2 6 0 -2.315829 -0.679586 -0.868220 3 6 0 -0.934948 -0.757251 -1.068201 4 6 0 -0.087689 -1.170113 -0.057472 5 6 0 -0.524482 0.315209 1.386951 6 6 0 -1.890721 0.391997 1.586228 7 1 0 -2.467690 -1.821648 0.968163 8 1 0 -3.937535 -0.776776 0.544513 9 1 0 -2.929798 -0.186795 -1.639125 10 1 0 -0.513778 -0.322718 -1.988984 11 1 0 0.999336 -1.055254 -0.170999 12 1 0 -0.396277 -1.938486 0.667895 13 1 0 -0.012790 1.077848 0.782233 14 1 0 0.109457 -0.205977 2.119794 15 1 0 -2.467063 1.214733 1.139086 16 1 0 -2.343644 -0.069486 2.476313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381766 0.000000 3 C 2.421199 1.397446 0.000000 4 C 2.828584 2.421267 1.381983 0.000000 5 C 2.899849 3.047021 2.710429 2.117387 0.000000 6 C 2.120322 2.711700 3.046353 2.897043 1.382830 7 H 1.100729 2.167872 2.762067 2.672233 2.918493 8 H 1.098851 2.152950 3.408336 3.916429 3.681178 9 H 2.151631 1.101860 2.151929 3.397959 3.898037 10 H 3.397873 2.151943 1.101837 2.151830 3.435696 11 H 3.916786 3.408454 2.152959 1.098956 2.574373 12 H 2.672414 2.762093 2.167837 1.100810 2.369097 13 H 3.577760 3.334150 2.764429 2.400842 1.099605 14 H 3.570626 3.877440 3.399705 2.389332 1.100260 15 H 2.401125 2.764161 3.332898 3.575004 2.155041 16 H 2.390941 3.399837 3.875697 3.566620 2.155006 6 7 8 9 10 6 C 0.000000 7 H 2.369625 0.000000 8 H 2.576946 1.852479 0.000000 9 H 3.437671 3.111951 2.476266 0.000000 10 H 3.897298 3.848283 4.283328 2.445001 0.000000 11 H 3.678969 3.728984 4.996219 4.283422 2.476124 12 H 2.916822 2.096322 3.728981 3.848311 3.111836 13 H 2.154860 3.803706 4.347386 3.996402 3.145190 14 H 2.154757 3.252435 4.380122 4.833933 4.157416 15 H 1.099545 3.041187 2.545960 3.145927 3.995485 16 H 1.100163 2.315162 2.602422 4.158626 4.832331 11 12 13 14 15 11 H 0.000000 12 H 1.852452 0.000000 13 H 2.546208 3.042763 0.000000 14 H 2.600171 2.316325 1.858016 0.000000 15 H 4.345697 3.801705 2.483855 3.101396 0.000000 16 H 4.376701 3.248965 3.101478 2.482628 1.858125 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396313 -1.411717 0.511892 2 6 0 1.261209 -0.688145 -0.286654 3 6 0 1.248812 0.709247 -0.286207 4 6 0 0.370532 1.416749 0.512504 5 6 0 -1.461245 0.679848 -0.252282 6 6 0 -1.450231 -0.702938 -0.252094 7 1 0 0.098875 -1.048428 1.507460 8 1 0 0.293256 -2.496261 0.368306 9 1 0 1.853551 -1.206422 -1.057767 10 1 0 1.831848 1.238483 -1.056937 11 1 0 0.249758 2.499768 0.370418 12 1 0 0.080670 1.047815 1.508320 13 1 0 -1.310449 1.231286 -1.191593 14 1 0 -2.011056 1.225258 0.529260 15 1 0 -1.289227 -1.252478 -1.190754 16 1 0 -1.989563 -1.257276 0.530331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764169 3.8594095 2.4544759 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2042798099 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111655264281 A.U. after 11 cycles Convg = 0.8764D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006113 0.000026317 0.000131459 2 6 0.000087171 0.000034131 -0.000091959 3 6 -0.000068203 0.000048616 0.000005230 4 6 0.000063443 -0.000078777 -0.000053728 5 6 0.000136279 -0.000093821 -0.000007384 6 6 -0.000220102 -0.000144360 -0.000102015 7 1 0.000028139 0.000004595 -0.000007336 8 1 -0.000035993 -0.000033055 -0.000014822 9 1 -0.000011517 -0.000013155 -0.000002232 10 1 0.000013398 -0.000023691 -0.000007047 11 1 -0.000011662 -0.000010141 0.000001130 12 1 -0.000028425 0.000046782 0.000014824 13 1 -0.000021339 0.000076076 0.000001174 14 1 0.000006483 0.000022540 0.000041766 15 1 0.000040847 0.000104965 0.000030970 16 1 0.000015369 0.000032977 0.000059971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220102 RMS 0.000064169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118574 RMS 0.000024318 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 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.05487 0.00208 0.01349 0.01607 0.01949 Eigenvalues --- 0.02415 0.02753 0.03905 0.04129 0.04409 Eigenvalues --- 0.05083 0.05167 0.05467 0.06217 0.06505 Eigenvalues --- 0.06924 0.07349 0.07789 0.07982 0.08224 Eigenvalues --- 0.08726 0.09101 0.09408 0.10744 0.14103 Eigenvalues --- 0.15635 0.16274 0.18628 0.30176 0.31121 Eigenvalues --- 0.31527 0.31816 0.31926 0.32751 0.32996 Eigenvalues --- 0.33768 0.33873 0.33876 0.46638 0.50936 Eigenvalues --- 0.54410 0.652271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 R22 R15 D14 1 0.41868 0.40611 0.26802 0.21513 -0.20961 D1 D15 R6 R5 D10 1 0.20547 0.20149 0.19494 0.19106 -0.18845 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01919 -0.09003 -0.00006 -0.05487 2 R2 -0.25447 0.40611 -0.00002 0.00208 3 R3 0.00352 -0.01251 -0.00001 0.01349 4 R4 0.01007 -0.01996 0.00000 0.01607 5 R5 -0.18587 0.19106 0.00000 0.01949 6 R6 -0.18833 0.19494 0.00000 0.02415 7 R7 -0.03024 0.07960 -0.00002 0.02753 8 R8 -0.00015 0.00038 -0.00001 0.03905 9 R9 0.02251 -0.09563 -0.00001 0.04129 10 R10 -0.00015 -0.00049 -0.00001 0.04409 11 R11 -0.27580 0.41868 0.00004 0.05083 12 R12 0.00278 -0.00843 0.00004 0.05167 13 R13 0.00419 -0.01296 0.00004 0.05467 14 R14 -0.20196 0.17422 0.00003 0.06217 15 R15 -0.18844 0.21513 0.00004 0.06505 16 R16 0.01340 -0.11501 0.00001 0.06924 17 R17 0.05408 0.00563 0.00001 0.07349 18 R18 -0.15745 0.08235 0.00001 0.07789 19 R19 0.00767 -0.00883 -0.00003 0.07982 20 R20 0.00338 -0.01603 0.00000 0.08224 21 R21 -0.16202 0.07513 0.00004 0.08726 22 R22 -0.23521 0.26802 0.00009 0.09101 23 R23 -0.08919 0.00123 0.00001 0.09408 24 R24 0.00116 -0.00763 0.00003 0.10744 25 R25 0.00472 -0.01122 -0.00003 0.14103 26 A1 -0.01425 0.00827 0.00000 0.15635 27 A2 -0.02895 0.04163 -0.00004 0.16274 28 A3 0.00938 0.03900 0.00002 0.18628 29 A4 0.02493 0.03742 0.00001 0.30176 30 A5 -0.01574 -0.00628 0.00001 0.31121 31 A6 -0.00595 -0.02266 0.00000 0.31527 32 A7 0.02829 0.02674 0.00001 0.31816 33 A8 -0.01059 -0.01674 0.00003 0.31926 34 A9 -0.01470 -0.00149 0.00005 0.32751 35 A10 -0.02921 0.04528 0.00002 0.32996 36 A11 -0.00618 0.00185 0.00000 0.33768 37 A12 0.00536 0.02762 -0.00001 0.33873 38 A13 -0.01080 0.00982 0.00001 0.33876 39 A14 -0.03116 0.05349 0.00013 0.46638 40 A15 0.00640 0.02072 0.00001 0.50936 41 A16 -0.01123 0.01961 0.00006 0.54410 42 A17 -0.02875 0.04136 0.00007 0.65227 43 A18 0.00614 0.01237 0.000001000.00000 44 A19 0.05831 -0.02723 0.000001000.00000 45 A20 0.03319 -0.14990 0.000001000.00000 46 A21 -0.00595 -0.05327 0.000001000.00000 47 A22 0.02774 -0.01397 0.000001000.00000 48 A23 0.00427 -0.02855 0.000001000.00000 49 A24 0.04567 -0.15202 0.000001000.00000 50 A25 0.03365 -0.01169 0.000001000.00000 51 A26 0.02162 -0.10577 0.000001000.00000 52 A27 0.02975 -0.08092 0.000001000.00000 53 A28 0.04007 0.00119 0.000001000.00000 54 A29 0.02170 -0.09069 0.000001000.00000 55 A30 0.01921 -0.08702 0.000001000.00000 56 D1 -0.18878 0.20547 0.000001000.00000 57 D2 -0.20922 0.15256 0.000001000.00000 58 D3 -0.09518 -0.05517 0.000001000.00000 59 D4 -0.11562 -0.10808 0.000001000.00000 60 D5 0.00306 -0.00854 0.000001000.00000 61 D6 -0.01456 -0.06286 0.000001000.00000 62 D7 0.02222 0.04526 0.000001000.00000 63 D8 0.00460 -0.00906 0.000001000.00000 64 D9 0.06383 0.02752 0.000001000.00000 65 D10 0.14678 -0.18845 0.000001000.00000 66 D11 0.08215 0.08104 0.000001000.00000 67 D12 0.16510 -0.13493 0.000001000.00000 68 D13 -0.10040 -0.01788 0.000001000.00000 69 D14 -0.01484 -0.20961 0.000001000.00000 70 D15 -0.18946 0.20149 0.000001000.00000 71 D16 -0.10390 0.00976 0.000001000.00000 72 D17 -0.11609 0.01209 0.000001000.00000 73 D18 -0.13653 -0.04081 0.000001000.00000 74 D19 0.15699 0.01247 0.000001000.00000 75 D20 0.16414 -0.00562 0.000001000.00000 76 D21 0.17076 0.00462 0.000001000.00000 77 D22 0.15301 -0.00826 0.000001000.00000 78 D23 0.16016 -0.02635 0.000001000.00000 79 D24 0.16678 -0.01610 0.000001000.00000 80 D25 0.16939 -0.00488 0.000001000.00000 81 D26 0.17654 -0.02297 0.000001000.00000 82 D27 0.18316 -0.01273 0.000001000.00000 83 D28 0.07655 0.00058 0.000001000.00000 84 D29 0.09488 0.05409 0.000001000.00000 85 D30 0.00720 -0.03326 0.000001000.00000 86 D31 0.00108 0.00549 0.000001000.00000 87 D32 -0.00610 -0.01259 0.000001000.00000 88 D33 -0.01290 0.00089 0.000001000.00000 89 D34 -0.01902 0.03965 0.000001000.00000 90 D35 -0.02620 0.02156 0.000001000.00000 91 D36 0.00290 -0.00624 0.000001000.00000 92 D37 -0.00322 0.03252 0.000001000.00000 93 D38 -0.01041 0.01444 0.000001000.00000 94 D39 -0.09617 0.01487 0.000001000.00000 95 D40 -0.14503 0.11855 0.000001000.00000 96 D41 -0.05947 -0.07318 0.000001000.00000 97 D42 -0.05153 -0.12156 0.000001000.00000 98 D43 -0.14060 0.09781 0.000001000.00000 RFO step: Lambda0=6.726430359D-08 Lambda=-6.18689863D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105058 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61116 0.00010 0.00000 0.00008 0.00008 2.61124 R2 4.00683 -0.00006 0.00000 -0.00059 -0.00059 4.00624 R3 2.08008 0.00002 0.00000 0.00005 0.00005 2.08013 R4 2.07653 0.00003 0.00000 0.00004 0.00004 2.07656 R5 4.53747 0.00004 0.00000 0.00186 0.00186 4.53933 R6 4.51822 0.00001 0.00000 -0.00051 -0.00051 4.51771 R7 2.64079 -0.00004 0.00000 0.00003 0.00003 2.64082 R8 2.08221 0.00000 0.00000 -0.00002 -0.00002 2.08220 R9 2.61157 0.00002 0.00000 -0.00013 -0.00013 2.61144 R10 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R11 4.00128 0.00000 0.00000 0.00137 0.00137 4.00265 R12 2.07673 -0.00001 0.00000 -0.00008 -0.00008 2.07665 R13 2.08023 0.00000 0.00000 -0.00002 -0.00002 2.08021 R14 4.53693 0.00004 0.00000 0.00051 0.00052 4.53745 R15 4.51518 0.00003 0.00000 0.00128 0.00128 4.51647 R16 2.61317 0.00012 0.00000 0.00011 0.00011 2.61328 R17 5.51515 0.00000 0.00000 -0.00309 -0.00309 5.51207 R18 4.47694 -0.00004 0.00000 -0.00060 -0.00060 4.47634 R19 2.07795 0.00002 0.00000 0.00008 0.00008 2.07803 R20 2.07919 0.00001 0.00000 0.00000 0.00000 2.07919 R21 4.47794 -0.00003 0.00000 -0.00040 -0.00040 4.47755 R22 4.86972 0.00000 0.00000 -0.00011 -0.00011 4.86962 R23 5.51200 0.00001 0.00000 0.00167 0.00167 5.51367 R24 2.07784 0.00002 0.00000 0.00009 0.00009 2.07793 R25 2.07901 0.00002 0.00000 0.00007 0.00007 2.07908 A1 2.11649 -0.00002 0.00000 -0.00017 -0.00017 2.11632 A2 2.09443 -0.00001 0.00000 0.00012 0.00012 2.09455 A3 2.00269 0.00001 0.00000 -0.00008 -0.00008 2.00261 A4 2.11519 0.00000 0.00000 -0.00008 -0.00008 2.11511 A5 2.08820 -0.00001 0.00000 0.00002 0.00002 2.08822 A6 2.06615 0.00001 0.00000 0.00011 0.00011 2.06625 A7 2.11501 0.00000 0.00000 0.00003 0.00003 2.11505 A8 2.06620 0.00001 0.00000 0.00010 0.00010 2.06629 A9 2.08824 -0.00001 0.00000 -0.00005 -0.00005 2.08819 A10 2.09398 0.00000 0.00000 0.00017 0.00017 2.09415 A11 2.11600 -0.00001 0.00000 0.00007 0.00007 2.11607 A12 2.00238 0.00001 0.00000 0.00002 0.00002 2.00240 A13 2.09497 -0.00002 0.00000 -0.00016 -0.00016 2.09481 A14 2.09391 0.00000 0.00000 0.00012 0.00012 2.09403 A15 2.01165 0.00001 0.00000 0.00006 0.00006 2.01171 A16 2.09534 -0.00003 0.00000 -0.00034 -0.00034 2.09500 A17 2.09445 -0.00001 0.00000 0.00004 0.00004 2.09448 A18 2.01206 0.00001 0.00000 -0.00002 -0.00002 2.01204 A19 1.73334 0.00001 0.00000 0.00000 0.00000 1.73334 A20 1.55103 0.00001 0.00000 0.00005 0.00006 1.55109 A21 1.77335 0.00002 0.00000 0.00024 0.00024 1.77359 A22 1.73440 0.00001 0.00000 0.00003 0.00003 1.73443 A23 1.77338 0.00001 0.00000 0.00025 0.00025 1.77363 A24 1.55310 -0.00002 0.00000 -0.00097 -0.00097 1.55213 A25 1.91885 0.00000 0.00000 0.00031 0.00031 1.91917 A26 1.58617 0.00001 0.00000 -0.00041 -0.00040 1.58577 A27 1.57402 0.00001 0.00000 0.00004 0.00004 1.57405 A28 1.91905 -0.00002 0.00000 -0.00044 -0.00044 1.91861 A29 1.58380 0.00004 0.00000 0.00128 0.00128 1.58508 A30 1.57304 0.00003 0.00000 -0.00001 -0.00001 1.57303 D1 -0.60476 0.00000 0.00000 0.00053 0.00053 -0.60423 D2 2.71647 -0.00002 0.00000 0.00018 0.00018 2.71666 D3 2.94945 0.00004 0.00000 0.00090 0.00090 2.95035 D4 -0.01250 0.00002 0.00000 0.00055 0.00055 -0.01195 D5 -0.00058 0.00000 0.00000 0.00043 0.00043 -0.00014 D6 -2.96418 -0.00001 0.00000 -0.00011 -0.00011 -2.96428 D7 2.96358 0.00002 0.00000 0.00077 0.00077 2.96435 D8 -0.00002 0.00000 0.00000 0.00023 0.00023 0.00021 D9 -2.95124 -0.00001 0.00000 0.00001 0.00001 -2.95123 D10 0.60657 -0.00002 0.00000 -0.00073 -0.00073 0.60584 D11 0.01015 0.00001 0.00000 0.00057 0.00057 0.01072 D12 -2.71523 0.00000 0.00000 -0.00016 -0.00016 -2.71539 D13 0.00158 -0.00002 0.00000 0.00080 0.00080 0.00238 D14 -2.69798 0.00003 0.00000 0.00165 0.00165 -2.69633 D15 2.69763 -0.00004 0.00000 0.00086 0.00086 2.69850 D16 -0.00192 0.00002 0.00000 0.00172 0.00172 -0.00020 D17 1.04226 0.00001 0.00000 0.00056 0.00056 1.04282 D18 -1.91969 -0.00001 0.00000 0.00021 0.00021 -1.91948 D19 -0.90362 0.00000 0.00000 -0.00205 -0.00205 -0.90567 D20 1.23473 -0.00001 0.00000 -0.00197 -0.00197 1.23276 D21 -3.03631 0.00001 0.00000 -0.00198 -0.00198 -3.03830 D22 1.21732 -0.00001 0.00000 -0.00221 -0.00221 1.21511 D23 -2.92751 -0.00002 0.00000 -0.00213 -0.00213 -2.92965 D24 -0.91538 -0.00001 0.00000 -0.00215 -0.00215 -0.91752 D25 -3.05793 0.00000 0.00000 -0.00226 -0.00226 -3.06019 D26 -0.91958 -0.00001 0.00000 -0.00218 -0.00218 -0.92176 D27 1.09256 0.00000 0.00000 -0.00220 -0.00220 1.09036 D28 -1.04346 0.00000 0.00000 0.00040 0.00040 -1.04307 D29 1.91793 0.00002 0.00000 0.00096 0.00096 1.91888 D30 0.90558 0.00000 0.00000 -0.00195 -0.00195 0.90363 D31 -1.23335 0.00001 0.00000 -0.00168 -0.00168 -1.23503 D32 3.03807 0.00000 0.00000 -0.00173 -0.00173 3.03634 D33 3.05980 0.00000 0.00000 -0.00168 -0.00168 3.05813 D34 0.92087 0.00002 0.00000 -0.00140 -0.00140 0.91947 D35 -1.09089 0.00000 0.00000 -0.00146 -0.00146 -1.09235 D36 -1.21531 0.00001 0.00000 -0.00185 -0.00185 -1.21716 D37 2.92894 0.00002 0.00000 -0.00158 -0.00158 2.92737 D38 0.91718 0.00001 0.00000 -0.00163 -0.00163 0.91555 D39 -0.00109 0.00001 0.00000 0.00232 0.00232 0.00123 D40 -1.79991 -0.00003 0.00000 0.00118 0.00118 -1.79873 D41 1.78373 0.00003 0.00000 0.00203 0.00203 1.78576 D42 1.80039 0.00001 0.00000 0.00194 0.00194 1.80234 D43 -1.78674 0.00000 0.00000 0.00201 0.00201 -1.78473 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003567 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-2.755824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882376 -1.013669 0.347227 2 6 0 -2.315934 -0.679666 -0.868084 3 6 0 -0.935083 -0.756984 -1.068527 4 6 0 -0.087437 -1.170047 -0.058301 5 6 0 -0.524749 0.314622 1.387701 6 6 0 -1.891144 0.392674 1.585817 7 1 0 -2.466298 -1.821443 0.968553 8 1 0 -3.937289 -0.778093 0.545165 9 1 0 -2.930419 -0.187374 -1.638884 10 1 0 -0.514248 -0.322501 -1.989483 11 1 0 0.999509 -1.054989 -0.171979 12 1 0 -0.395796 -1.938268 0.667308 13 1 0 -0.011874 1.077250 0.783898 14 1 0 0.108102 -0.207724 2.120657 15 1 0 -2.466070 1.216049 1.137915 16 1 0 -2.345192 -0.067598 2.476002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381809 0.000000 3 C 2.421198 1.397464 0.000000 4 C 2.828532 2.421244 1.381912 0.000000 5 C 2.899197 3.047215 2.711046 2.118113 0.000000 6 C 2.120011 2.711456 3.046524 2.898030 1.382887 7 H 1.100757 2.167833 2.761773 2.671653 2.916859 8 H 1.098871 2.153080 3.408473 3.916524 3.680940 9 H 2.151676 1.101851 2.152006 3.398005 3.898649 10 H 3.397934 2.152017 1.101834 2.151735 3.436773 11 H 3.916672 3.408459 2.152963 1.098915 2.575228 12 H 2.672156 2.761962 2.167806 1.100798 2.368777 13 H 3.578045 3.335340 2.765540 2.401115 1.099646 14 H 3.568971 3.877016 3.400119 2.390011 1.100259 15 H 2.402111 2.764111 3.332442 3.575231 2.154922 16 H 2.390669 3.399764 3.876512 3.568689 2.155111 6 7 8 9 10 6 C 0.000000 7 H 2.369416 0.000000 8 H 2.576890 1.852472 0.000000 9 H 3.437331 3.111964 2.476451 0.000000 10 H 3.897446 3.848026 4.283599 2.445212 0.000000 11 H 3.679872 3.728283 4.996293 4.283562 2.476150 12 H 2.917707 2.095561 3.728686 3.848176 3.111795 13 H 2.154849 3.802725 4.348353 3.998381 3.146955 14 H 2.154882 3.249456 4.378662 4.833960 4.158574 15 H 1.099591 3.042210 2.548027 3.145764 3.994667 16 H 1.100200 2.315824 2.601482 4.158019 4.833000 11 12 13 14 15 11 H 0.000000 12 H 1.852420 0.000000 13 H 2.546182 3.042094 0.000000 14 H 2.601662 2.315365 1.858084 0.000000 15 H 4.345535 3.802265 2.483479 3.101494 0.000000 16 H 4.378787 3.251296 3.101333 2.482852 1.858181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390786 -1.412674 0.512404 2 6 0 1.258598 -0.692856 -0.286444 3 6 0 1.251568 0.704590 -0.286623 4 6 0 0.376343 1.415821 0.512009 5 6 0 -1.459178 0.684818 -0.251471 6 6 0 -1.452643 -0.698053 -0.252796 7 1 0 0.094382 -1.047328 1.507560 8 1 0 0.284054 -2.497040 0.370013 9 1 0 1.849238 -1.213848 -1.057020 10 1 0 1.836753 1.231332 -1.057427 11 1 0 0.259581 2.499194 0.369587 12 1 0 0.084827 1.048211 1.507819 13 1 0 -1.307385 1.236658 -1.190435 14 1 0 -2.006456 1.231270 0.531119 15 1 0 -1.293443 -1.246781 -1.192292 16 1 0 -1.994392 -1.251552 0.528605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764306 3.8587853 2.4542517 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2013800795 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654908616 A.U. after 11 cycles Convg = 0.5956D-08 -V/T = 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006413 0.000022704 0.000074983 2 6 0.000035826 0.000010760 -0.000042385 3 6 -0.000049267 0.000033104 -0.000005125 4 6 0.000041898 -0.000075730 -0.000018516 5 6 0.000066317 -0.000015197 0.000016958 6 6 -0.000098292 -0.000114723 -0.000073814 7 1 0.000014168 0.000010742 -0.000006601 8 1 -0.000013328 -0.000014139 -0.000020087 9 1 -0.000005534 -0.000003779 0.000001380 10 1 0.000004881 -0.000007120 -0.000007719 11 1 0.000004189 -0.000000443 -0.000000442 12 1 -0.000022541 0.000028386 0.000007842 13 1 -0.000027218 0.000027626 -0.000001600 14 1 -0.000005521 0.000024892 0.000026176 15 1 0.000027988 0.000052381 0.000025052 16 1 0.000020021 0.000020537 0.000023898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114723 RMS 0.000036813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036767 RMS 0.000012021 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 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.05696 0.00259 0.01345 0.01605 0.02030 Eigenvalues --- 0.02414 0.02629 0.03875 0.04098 0.04410 Eigenvalues --- 0.05073 0.05130 0.05446 0.06134 0.06410 Eigenvalues --- 0.06923 0.07354 0.07787 0.07967 0.08223 Eigenvalues --- 0.08660 0.09006 0.09404 0.10699 0.14088 Eigenvalues --- 0.15637 0.16267 0.18624 0.30169 0.31120 Eigenvalues --- 0.31529 0.31817 0.31922 0.32743 0.32994 Eigenvalues --- 0.33768 0.33872 0.33876 0.46522 0.50966 Eigenvalues --- 0.54397 0.652791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R11 R22 D14 D15 1 0.41360 0.40952 0.27053 -0.22011 0.20727 D1 R15 R6 D10 R5 1 0.20615 0.20567 0.19323 -0.18265 0.17457 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01912 -0.09331 -0.00003 -0.05696 2 R2 -0.25445 0.41360 -0.00001 0.00259 3 R3 0.00354 -0.01344 -0.00001 0.01345 4 R4 0.01007 -0.02123 0.00000 0.01605 5 R5 -0.18606 0.17457 0.00000 0.02030 6 R6 -0.18842 0.19323 0.00001 0.02414 7 R7 -0.03027 0.08166 -0.00001 0.02629 8 R8 -0.00015 0.00085 -0.00002 0.03875 9 R9 0.02251 -0.09629 -0.00001 0.04098 10 R10 -0.00015 -0.00008 -0.00001 0.04410 11 R11 -0.27595 0.40952 0.00003 0.05073 12 R12 0.00278 -0.00739 -0.00002 0.05130 13 R13 0.00418 -0.01340 0.00003 0.05446 14 R14 -0.20214 0.16354 0.00002 0.06134 15 R15 -0.18861 0.20567 0.00001 0.06410 16 R16 0.01336 -0.11882 0.00001 0.06923 17 R17 0.05416 0.02382 0.00002 0.07354 18 R18 -0.15747 0.09226 0.00001 0.07787 19 R19 0.00769 -0.01027 -0.00001 0.07967 20 R20 0.00337 -0.01658 0.00000 0.08223 21 R21 -0.16205 0.08108 -0.00004 0.08660 22 R22 -0.23527 0.27053 0.00005 0.09006 23 R23 -0.08932 0.00119 0.00000 0.09404 24 R24 0.00113 -0.00907 0.00000 0.10699 25 R25 0.00473 -0.01250 -0.00002 0.14088 26 A1 -0.01424 0.01043 0.00000 0.15637 27 A2 -0.02897 0.04131 -0.00002 0.16267 28 A3 0.00938 0.04037 0.00000 0.18624 29 A4 0.02487 0.03813 0.00000 0.30169 30 A5 -0.01572 -0.00603 0.00000 0.31120 31 A6 -0.00593 -0.02461 0.00000 0.31529 32 A7 0.02828 0.02757 0.00000 0.31817 33 A8 -0.01060 -0.01898 0.00001 0.31922 34 A9 -0.01470 -0.00135 0.00000 0.32743 35 A10 -0.02923 0.04168 0.00001 0.32994 36 A11 -0.00611 0.00306 0.00001 0.33768 37 A12 0.00538 0.02821 0.00000 0.33872 38 A13 -0.01077 0.01293 0.00000 0.33876 39 A14 -0.03119 0.05238 0.00004 0.46522 40 A15 0.00640 0.02024 -0.00002 0.50966 41 A16 -0.01124 0.02363 0.00000 0.54397 42 A17 -0.02875 0.04268 0.00004 0.65279 43 A18 0.00610 0.01210 0.000001000.00000 44 A19 0.05835 -0.03245 0.000001000.00000 45 A20 0.03316 -0.15003 0.000001000.00000 46 A21 -0.00600 -0.05539 0.000001000.00000 47 A22 0.02772 -0.01632 0.000001000.00000 48 A23 0.00423 -0.03110 0.000001000.00000 49 A24 0.04571 -0.14215 0.000001000.00000 50 A25 0.03369 -0.01377 0.000001000.00000 51 A26 0.02158 -0.10676 0.000001000.00000 52 A27 0.02974 -0.08151 0.000001000.00000 53 A28 0.04014 0.00534 0.000001000.00000 54 A29 0.02162 -0.10301 0.000001000.00000 55 A30 0.01915 -0.09122 0.000001000.00000 56 D1 -0.18866 0.20615 0.000001000.00000 57 D2 -0.20907 0.15981 0.000001000.00000 58 D3 -0.09512 -0.06361 0.000001000.00000 59 D4 -0.11553 -0.10995 0.000001000.00000 60 D5 0.00302 -0.01029 0.000001000.00000 61 D6 -0.01454 -0.05662 0.000001000.00000 62 D7 0.02215 0.03723 0.000001000.00000 63 D8 0.00459 -0.00910 0.000001000.00000 64 D9 0.06378 0.02880 0.000001000.00000 65 D10 0.14671 -0.18265 0.000001000.00000 66 D11 0.08205 0.07399 0.000001000.00000 67 D12 0.16498 -0.13746 0.000001000.00000 68 D13 -0.10033 -0.01587 0.000001000.00000 69 D14 -0.01486 -0.22011 0.000001000.00000 70 D15 -0.18938 0.20727 0.000001000.00000 71 D16 -0.10391 0.00302 0.000001000.00000 72 D17 -0.11599 0.00985 0.000001000.00000 73 D18 -0.13641 -0.03649 0.000001000.00000 74 D19 0.15698 0.01802 0.000001000.00000 75 D20 0.16416 -0.00008 0.000001000.00000 76 D21 0.17078 0.00954 0.000001000.00000 77 D22 0.15301 -0.00094 0.000001000.00000 78 D23 0.16018 -0.01904 0.000001000.00000 79 D24 0.16681 -0.00942 0.000001000.00000 80 D25 0.16938 0.00359 0.000001000.00000 81 D26 0.17656 -0.01451 0.000001000.00000 82 D27 0.18318 -0.00489 0.000001000.00000 83 D28 0.07644 -0.00416 0.000001000.00000 84 D29 0.09471 0.04102 0.000001000.00000 85 D30 0.00738 -0.02606 0.000001000.00000 86 D31 0.00124 0.01026 0.000001000.00000 87 D32 -0.00593 -0.00737 0.000001000.00000 88 D33 -0.01275 0.00253 0.000001000.00000 89 D34 -0.01888 0.03885 0.000001000.00000 90 D35 -0.02606 0.02122 0.000001000.00000 91 D36 0.00306 -0.00197 0.000001000.00000 92 D37 -0.00308 0.03435 0.000001000.00000 93 D38 -0.01025 0.01672 0.000001000.00000 94 D39 -0.09615 0.00729 0.000001000.00000 95 D40 -0.14495 0.12164 0.000001000.00000 96 D41 -0.05948 -0.08261 0.000001000.00000 97 D42 -0.05153 -0.13021 0.000001000.00000 98 D43 -0.14058 0.09292 0.000001000.00000 RFO step: Lambda0=1.762878018D-08 Lambda=-1.72311898D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034140 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61124 0.00004 0.00000 0.00000 0.00000 2.61124 R2 4.00624 -0.00003 0.00000 -0.00027 -0.00027 4.00597 R3 2.08013 0.00000 0.00000 0.00000 0.00000 2.08013 R4 2.07656 0.00001 0.00000 -0.00001 -0.00001 2.07655 R5 4.53933 0.00001 0.00000 0.00089 0.00089 4.54022 R6 4.51771 0.00000 0.00000 0.00002 0.00002 4.51773 R7 2.64082 -0.00002 0.00000 0.00001 0.00001 2.64084 R8 2.08220 0.00000 0.00000 -0.00001 -0.00001 2.08219 R9 2.61144 0.00004 0.00000 -0.00001 -0.00001 2.61142 R10 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 R11 4.00265 0.00001 0.00000 0.00081 0.00081 4.00346 R12 2.07665 0.00000 0.00000 0.00000 0.00000 2.07664 R13 2.08021 0.00000 0.00000 -0.00002 -0.00002 2.08019 R14 4.53745 0.00002 0.00000 0.00051 0.00051 4.53796 R15 4.51647 0.00002 0.00000 0.00084 0.00084 4.51731 R16 2.61328 0.00003 0.00000 -0.00002 -0.00002 2.61326 R17 5.51207 0.00000 0.00000 -0.00109 -0.00109 5.51097 R18 4.47634 -0.00001 0.00000 -0.00023 -0.00023 4.47611 R19 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07802 R20 2.07919 -0.00001 0.00000 -0.00005 -0.00005 2.07914 R21 4.47755 -0.00002 0.00000 -0.00033 -0.00033 4.47722 R22 4.86962 0.00000 0.00000 0.00004 0.00004 4.86966 R23 5.51367 0.00000 0.00000 0.00029 0.00029 5.51396 R24 2.07793 0.00001 0.00000 0.00002 0.00002 2.07795 R25 2.07908 0.00000 0.00000 -0.00001 -0.00001 2.07907 A1 2.11632 -0.00001 0.00000 -0.00011 -0.00011 2.11622 A2 2.09455 -0.00001 0.00000 -0.00001 -0.00001 2.09454 A3 2.00261 0.00001 0.00000 0.00005 0.00005 2.00266 A4 2.11511 0.00000 0.00000 -0.00004 -0.00004 2.11507 A5 2.08822 -0.00001 0.00000 0.00000 0.00000 2.08822 A6 2.06625 0.00001 0.00000 0.00007 0.00007 2.06632 A7 2.11505 0.00000 0.00000 0.00005 0.00005 2.11510 A8 2.06629 0.00000 0.00000 0.00001 0.00001 2.06631 A9 2.08819 0.00000 0.00000 -0.00001 -0.00001 2.08818 A10 2.09415 0.00000 0.00000 0.00007 0.00007 2.09422 A11 2.11607 0.00000 0.00000 0.00003 0.00003 2.11610 A12 2.00240 0.00001 0.00000 0.00009 0.00009 2.00249 A13 2.09481 -0.00001 0.00000 -0.00017 -0.00017 2.09464 A14 2.09403 0.00000 0.00000 0.00005 0.00005 2.09408 A15 2.01171 0.00001 0.00000 0.00013 0.00013 2.01184 A16 2.09500 -0.00002 0.00000 -0.00025 -0.00025 2.09475 A17 2.09448 -0.00001 0.00000 -0.00004 -0.00004 2.09444 A18 2.01204 0.00001 0.00000 0.00001 0.00001 2.01205 A19 1.73334 0.00000 0.00000 0.00004 0.00004 1.73338 A20 1.55109 0.00000 0.00000 -0.00005 -0.00005 1.55104 A21 1.77359 0.00001 0.00000 0.00018 0.00018 1.77377 A22 1.73443 -0.00001 0.00000 -0.00007 -0.00007 1.73437 A23 1.77363 0.00001 0.00000 0.00008 0.00008 1.77371 A24 1.55213 -0.00001 0.00000 -0.00050 -0.00050 1.55162 A25 1.91917 0.00000 0.00000 0.00003 0.00003 1.91919 A26 1.58577 0.00001 0.00000 -0.00011 -0.00011 1.58565 A27 1.57405 0.00001 0.00000 0.00008 0.00008 1.57413 A28 1.91861 0.00000 0.00000 -0.00006 -0.00006 1.91855 A29 1.58508 0.00002 0.00000 0.00061 0.00061 1.58569 A30 1.57303 0.00002 0.00000 0.00014 0.00014 1.57317 D1 -0.60423 0.00000 0.00000 0.00023 0.00023 -0.60400 D2 2.71666 -0.00001 0.00000 0.00007 0.00007 2.71673 D3 2.95035 0.00002 0.00000 0.00041 0.00041 2.95076 D4 -0.01195 0.00001 0.00000 0.00025 0.00025 -0.01170 D5 -0.00014 0.00000 0.00000 0.00019 0.00019 0.00005 D6 -2.96428 -0.00001 0.00000 -0.00016 -0.00016 -2.96444 D7 2.96435 0.00001 0.00000 0.00035 0.00035 2.96470 D8 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D9 -2.95123 0.00000 0.00000 0.00004 0.00004 -2.95119 D10 0.60584 -0.00001 0.00000 -0.00052 -0.00052 0.60532 D11 0.01072 0.00001 0.00000 0.00040 0.00040 0.01112 D12 -2.71539 -0.00001 0.00000 -0.00016 -0.00016 -2.71556 D13 0.00238 -0.00002 0.00000 -0.00013 -0.00013 0.00225 D14 -2.69633 0.00002 0.00000 0.00060 0.00060 -2.69573 D15 2.69850 -0.00003 0.00000 -0.00006 -0.00006 2.69844 D16 -0.00020 0.00001 0.00000 0.00066 0.00066 0.00046 D17 1.04282 0.00000 0.00000 0.00018 0.00018 1.04300 D18 -1.91948 0.00000 0.00000 0.00001 0.00001 -1.91947 D19 -0.90567 0.00000 0.00000 -0.00062 -0.00062 -0.90629 D20 1.23276 -0.00001 0.00000 -0.00064 -0.00064 1.23212 D21 -3.03830 0.00000 0.00000 -0.00062 -0.00062 -3.03892 D22 1.21511 -0.00001 0.00000 -0.00074 -0.00074 1.21437 D23 -2.92965 -0.00001 0.00000 -0.00076 -0.00076 -2.93041 D24 -0.91752 0.00000 0.00000 -0.00074 -0.00074 -0.91826 D25 -3.06019 0.00000 0.00000 -0.00068 -0.00068 -3.06088 D26 -0.92176 0.00000 0.00000 -0.00070 -0.00070 -0.92247 D27 1.09036 0.00001 0.00000 -0.00068 -0.00068 1.08968 D28 -1.04307 0.00000 0.00000 0.00012 0.00012 -1.04295 D29 1.91888 0.00001 0.00000 0.00047 0.00047 1.91936 D30 0.90363 0.00000 0.00000 -0.00060 -0.00060 0.90303 D31 -1.23503 0.00001 0.00000 -0.00037 -0.00037 -1.23540 D32 3.03634 0.00000 0.00000 -0.00050 -0.00050 3.03584 D33 3.05813 0.00000 0.00000 -0.00052 -0.00052 3.05760 D34 0.91947 0.00001 0.00000 -0.00030 -0.00030 0.91917 D35 -1.09235 0.00000 0.00000 -0.00042 -0.00042 -1.09278 D36 -1.21716 0.00000 0.00000 -0.00054 -0.00054 -1.21770 D37 2.92737 0.00002 0.00000 -0.00031 -0.00031 2.92706 D38 0.91555 0.00000 0.00000 -0.00044 -0.00044 0.91511 D39 0.00123 0.00000 0.00000 0.00068 0.00068 0.00192 D40 -1.79873 -0.00002 0.00000 0.00008 0.00008 -1.79865 D41 1.78576 0.00002 0.00000 0.00080 0.00080 1.78656 D42 1.80234 0.00000 0.00000 0.00048 0.00048 1.80281 D43 -1.78473 -0.00001 0.00000 0.00054 0.00054 -1.78419 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-7.733654D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 1.3259 1.5011 -DE/DX = 0.0 ! ! R2 R(1,6) 2.12 4.7418 1.5309 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1008 1.0983 1.113 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0989 1.0983 1.113 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4021 4.8415 2.1658 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3907 4.7476 2.1579 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3975 1.54 1.3413 -DE/DX = 0.0 ! ! R8 R(2,9) 1.1019 1.0983 1.1 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3819 1.3259 1.5011 -DE/DX = 0.0 ! ! R10 R(3,10) 1.1018 1.0983 1.1 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1181 4.8464 1.5309 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0989 1.0983 1.113 -DE/DX = 0.0 ! ! R13 R(4,12) 1.1008 1.0983 1.113 -DE/DX = 0.0 ! ! R14 R(4,13) 2.4011 4.8803 2.1658 -DE/DX = 0.0 ! ! R15 R(4,14) 2.39 4.8024 2.158 -DE/DX = 0.0 ! ! R16 R(5,6) 1.3829 1.3259 1.5263 -DE/DX = 0.0 ! ! R17 R(5,7) 2.9169 4.3229 3.4432 -DE/DX = 0.0 ! ! R18 R(5,12) 2.3688 4.1326 2.1447 -DE/DX = 0.0 ! ! R19 R(5,13) 1.0996 1.0983 1.113 -DE/DX = 0.0 ! ! R20 R(5,14) 1.1003 1.0983 1.113 -DE/DX = 0.0 ! ! R21 R(6,7) 2.3694 4.0761 2.1447 -DE/DX = 0.0 ! ! R22 R(6,8) 2.5769 4.9902 2.1601 -DE/DX = 0.0 ! ! R23 R(6,12) 2.9177 4.5242 2.8715 -DE/DX = 0.0 ! ! R24 R(6,15) 1.0996 1.0983 1.113 -DE/DX = 0.0 ! ! R25 R(6,16) 1.1002 1.0983 1.113 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2565 122.718 107.3653 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.009 122.7159 108.5402 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.741 114.5661 112.0054 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1869 122.7159 123.1241 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6463 122.718 118.438 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.3877 114.5661 118.4379 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1833 122.7153 123.1271 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.39 114.5667 118.4365 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.6445 122.718 118.4365 -DE/DX = 0.0 ! ! A10 A(3,4,11) 119.9859 122.7159 108.5394 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.2417 122.718 107.3635 -DE/DX = 0.0 ! ! A12 A(11,4,12) 114.7291 114.5661 112.0076 -DE/DX = 0.0 ! ! A13 A(6,5,13) 120.0237 122.718 108.9757 -DE/DX = 0.0 ! ! A14 A(6,5,14) 119.979 122.7159 108.3756 -DE/DX = 0.0 ! ! A15 A(13,5,14) 115.2625 114.5661 110.7851 -DE/DX = 0.0 ! ! A16 A(5,6,15) 120.0348 122.7159 108.9751 -DE/DX = 0.0 ! ! A17 A(5,6,16) 120.0051 122.718 108.3744 -DE/DX = 0.0 ! ! A18 A(15,6,16) 115.2813 114.5661 110.7866 -DE/DX = 0.0 ! ! A19 A(2,1,6) 99.3132 121.3971 113.0814 -DE/DX = 0.0 ! ! A20 A(6,1,7) 88.8708 47.2015 107.3653 -DE/DX = 0.0 ! ! A21 A(6,1,8) 101.6192 96.6781 108.5402 -DE/DX = 0.0 ! ! A22 A(3,4,5) 99.3758 116.9095 113.0844 -DE/DX = 0.0 ! ! A23 A(5,4,11) 101.6216 103.0706 108.5394 -DE/DX = 0.0 ! ! A24 A(5,4,12) 88.9303 44.3265 107.3635 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.9601 102.5856 111.3588 -DE/DX = 0.0 ! ! A26 A(4,5,13) 90.8577 85.2778 108.9756 -DE/DX = 0.0 ! ! A27 A(4,5,14) 90.1866 81.1853 108.3755 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.9282 97.1586 111.3608 -DE/DX = 0.0 ! ! A29 A(1,6,15) 90.8184 88.617 108.9752 -DE/DX = 0.0 ! ! A30 A(1,6,16) 90.1279 83.6521 108.3744 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -34.6198 -0.0002 -131.6734 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 155.653 -179.9998 48.3267 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 169.0425 -179.9988 107.0644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.6847 0.0016 -72.9355 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0082 0.0 -1.6096 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -169.8409 -179.999 178.3904 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 169.8447 179.9996 178.3904 -DE/DX = 0.0 ! ! D8 D(9,2,3,10) 0.0119 0.0006 -1.6096 -DE/DX = 0.0 ! ! D9 D(2,3,4,11) -169.0928 -179.9991 -133.9144 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 34.7122 0.0013 104.8222 -DE/DX = 0.0 ! ! D11 D(10,3,4,11) 0.6143 -0.0002 46.0856 -DE/DX = 0.0 ! ! D12 D(10,3,4,12) -155.5807 -179.9998 -75.1778 -DE/DX = 0.0 ! ! D13 D(13,5,6,15) 0.1361 -0.0002 -58.0748 -DE/DX = 0.0 ! ! D14 D(13,5,6,16) -154.4881 -179.9998 -178.7155 -DE/DX = 0.0 ! ! D15 D(14,5,6,15) 154.6125 -179.9988 62.5651 -DE/DX = 0.0 ! ! D16 D(14,5,6,16) -0.0117 0.0016 -58.0755 -DE/DX = 0.0 ! ! D17 D(6,1,2,3) 59.749 56.3597 -13.4317 -DE/DX = 0.0 ! ! D18 D(6,1,2,9) -109.9781 -123.6399 166.5683 -DE/DX = 0.0 ! ! D19 D(2,1,6,5) -51.891 -45.6387 42.7312 -DE/DX = 0.0 ! ! D20 D(2,1,6,15) 70.6321 77.1708 162.9752 -DE/DX = 0.0 ! ! D21 D(2,1,6,16) -174.0818 -167.9243 -76.3841 -DE/DX = 0.0 ! ! D22 D(7,1,6,5) 69.6205 61.69 160.9729 -DE/DX = 0.0 ! ! D23 D(7,1,6,15) -167.8564 -175.5005 -78.7831 -DE/DX = 0.0 ! ! D24 D(7,1,6,16) -52.5702 -60.5956 41.8576 -DE/DX = 0.0 ! ! D25 D(8,1,6,5) -175.3362 179.2098 -77.7649 -DE/DX = 0.0 ! ! D26 D(8,1,6,15) -52.8131 -57.9808 42.479 -DE/DX = 0.0 ! ! D27 D(8,1,6,16) 62.473 56.9242 163.1197 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -59.7633 -51.1358 -13.4178 -DE/DX = 0.0 ! ! D29 D(10,3,4,5) 109.9439 128.8631 166.5822 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) 51.7742 41.463 42.7163 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -70.7619 -81.034 -77.5275 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) 173.9693 163.1836 161.8326 -DE/DX = 0.0 ! ! D33 D(11,4,5,6) 175.2177 179.1992 163.2129 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) 52.6815 56.7022 42.9691 -DE/DX = 0.0 ! ! D35 D(11,4,5,14) -62.5873 -59.0802 -77.6708 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -69.738 -68.8928 -75.5238 -DE/DX = 0.0 ! ! D37 D(12,4,5,13) 167.7259 168.6102 164.2324 -DE/DX = 0.0 ! ! D38 D(12,4,5,14) 52.4571 52.8278 43.5925 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) 0.0706 0.4928 -58.0745 -DE/DX = 0.0 ! ! D40 D(4,5,6,15) -103.0595 -92.4746 -178.3186 -DE/DX = 0.0 ! ! D41 D(4,5,6,16) 102.3163 87.5258 61.0408 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 103.2662 92.9673 62.1692 -DE/DX = 0.0 ! ! D43 D(14,5,6,1) -102.2574 -87.0314 -177.1908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882376 -1.013669 0.347227 2 6 0 -2.315934 -0.679666 -0.868084 3 6 0 -0.935083 -0.756984 -1.068527 4 6 0 -0.087437 -1.170047 -0.058301 5 6 0 -0.524749 0.314622 1.387701 6 6 0 -1.891144 0.392674 1.585817 7 1 0 -2.466298 -1.821443 0.968553 8 1 0 -3.937289 -0.778093 0.545165 9 1 0 -2.930419 -0.187374 -1.638884 10 1 0 -0.514248 -0.322501 -1.989483 11 1 0 0.999509 -1.054989 -0.171979 12 1 0 -0.395796 -1.938268 0.667308 13 1 0 -0.011874 1.077250 0.783898 14 1 0 0.108102 -0.207724 2.120657 15 1 0 -2.466070 1.216049 1.137915 16 1 0 -2.345192 -0.067598 2.476002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381809 0.000000 3 C 2.421198 1.397464 0.000000 4 C 2.828532 2.421244 1.381912 0.000000 5 C 2.899197 3.047215 2.711046 2.118113 0.000000 6 C 2.120011 2.711456 3.046524 2.898030 1.382887 7 H 1.100757 2.167833 2.761773 2.671653 2.916859 8 H 1.098871 2.153080 3.408473 3.916524 3.680940 9 H 2.151676 1.101851 2.152006 3.398005 3.898649 10 H 3.397934 2.152017 1.101834 2.151735 3.436773 11 H 3.916672 3.408459 2.152963 1.098915 2.575228 12 H 2.672156 2.761962 2.167806 1.100798 2.368777 13 H 3.578045 3.335340 2.765540 2.401115 1.099646 14 H 3.568971 3.877016 3.400119 2.390011 1.100259 15 H 2.402111 2.764111 3.332442 3.575231 2.154922 16 H 2.390669 3.399764 3.876512 3.568689 2.155111 6 7 8 9 10 6 C 0.000000 7 H 2.369416 0.000000 8 H 2.576890 1.852472 0.000000 9 H 3.437331 3.111964 2.476451 0.000000 10 H 3.897446 3.848026 4.283599 2.445212 0.000000 11 H 3.679872 3.728283 4.996293 4.283562 2.476150 12 H 2.917707 2.095561 3.728686 3.848176 3.111795 13 H 2.154849 3.802725 4.348353 3.998381 3.146955 14 H 2.154882 3.249456 4.378662 4.833960 4.158574 15 H 1.099591 3.042210 2.548027 3.145764 3.994667 16 H 1.100200 2.315824 2.601482 4.158019 4.833000 11 12 13 14 15 11 H 0.000000 12 H 1.852420 0.000000 13 H 2.546182 3.042094 0.000000 14 H 2.601662 2.315365 1.858084 0.000000 15 H 4.345535 3.802265 2.483479 3.101494 0.000000 16 H 4.378787 3.251296 3.101333 2.482852 1.858181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390786 -1.412674 0.512404 2 6 0 1.258598 -0.692856 -0.286444 3 6 0 1.251568 0.704590 -0.286623 4 6 0 0.376343 1.415821 0.512009 5 6 0 -1.459178 0.684818 -0.251471 6 6 0 -1.452643 -0.698053 -0.252796 7 1 0 0.094382 -1.047328 1.507560 8 1 0 0.284054 -2.497040 0.370013 9 1 0 1.849238 -1.213848 -1.057020 10 1 0 1.836753 1.231332 -1.057427 11 1 0 0.259581 2.499194 0.369587 12 1 0 0.084827 1.048211 1.507819 13 1 0 -1.307385 1.236658 -1.190435 14 1 0 -2.006456 1.231270 0.531119 15 1 0 -1.293443 -1.246781 -1.192292 16 1 0 -1.994392 -1.251552 0.528605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764306 3.8587853 2.4542517 ********************************************************************** 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 -- -1.36478 -1.17079 -1.10555 -0.89140 -0.80930 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51042 Alpha occ. eigenvalues -- -0.49731 -0.46893 -0.45569 -0.43858 -0.42475 Alpha occ. eigenvalues -- -0.32501 -0.32392 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16854 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165264 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168999 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.211994 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212190 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890056 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897609 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878550 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897673 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890102 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891996 0.000000 0.000000 0.000000 14 H 0.000000 0.895431 0.000000 0.000000 15 H 0.000000 0.000000 0.891965 0.000000 16 H 0.000000 0.000000 0.000000 0.895341 Mulliken atomic charges: 1 1 C -0.169297 2 C -0.164990 3 C -0.165264 4 C -0.168999 5 C -0.211994 6 C -0.212190 7 H 0.109944 8 H 0.102391 9 H 0.121450 10 H 0.121459 11 H 0.102327 12 H 0.109898 13 H 0.108004 14 H 0.104569 15 H 0.108035 16 H 0.104659 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043038 2 C -0.043541 3 C -0.043805 4 C 0.043225 5 C 0.000579 6 C 0.000503 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= -0.0024 Z= 0.1266 Tot= 0.5604 N-N= 1.422013800795D+02 E-N=-2.092210195209D+02 KE=-5.255008090277D+01 1|1|UNPC-CH-LAPTOP-09|FTS|RAM1|ZDO|C6H10|NM607|13-Dec-2009|0||# opt=(q st3,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-2 .8823761151,-1.0136686912,0.3472271548|C,-2.3159341235,-0.6796663448,- 0.8680841962|C,-0.9350828133,-0.7569841713,-1.0685269515|C,-0.08743696 78,-1.1700465183,-0.0583006323|C,-0.5247494812,0.3146215793,1.38770111 |C,-1.8911442587,0.3926742046,1.5858169593|H,-2.4662984383,-1.82144295 28,0.9685534285|H,-3.9372891776,-0.7780929116,0.5451650913|H,-2.930418 8102,-0.1873740019,-1.6388841821|H,-0.5142476921,-0.3225010709,-1.9894 826812|H,0.9995093995,-1.0549887705,-0.1719793683|H,-0.3957960603,-1.9 38267658,0.6673076287|H,-0.0118744106,1.0772502001,0.7838983054|H,0.10 81016324,-0.2077243854,2.1206565506|H,-2.4660695562,1.2160486652,1.137 9153034|H,-2.3451919868,-0.0675984426,2.4760020096||Version=IA32W-G09R evA.02|State=1-A|HF=0.1116549|RMSD=5.956e-009|RMSF=3.681e-005|Dipole=0 .0335372,0.0420046,0.2138133|PG=C01 [X(C6H10)]||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 22:43:23 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\Module3\butadiene\nm607_be_transition_series2.chk Charge = 0 Multiplicity = 1 C,0,-2.8823761151,-1.0136686912,0.3472271548 C,0,-2.3159341235,-0.6796663448,-0.8680841962 C,0,-0.9350828133,-0.7569841713,-1.0685269515 C,0,-0.0874369678,-1.1700465183,-0.0583006323 C,0,-0.5247494812,0.3146215793,1.38770111 C,0,-1.8911442587,0.3926742046,1.5858169593 H,0,-2.4662984383,-1.8214429528,0.9685534285 H,0,-3.9372891776,-0.7780929116,0.5451650913 H,0,-2.9304188102,-0.1873740019,-1.6388841821 H,0,-0.5142476921,-0.3225010709,-1.9894826812 H,0,0.9995093995,-1.0549887705,-0.1719793683 H,0,-0.3957960603,-1.938267658,0.6673076287 H,0,-0.0118744106,1.0772502001,0.7838983054 H,0,0.1081016324,-0.2077243854,2.1206565506 H,0,-2.4660695562,1.2160486652,1.1379153034 H,0,-2.3451919868,-0.0675984426,2.4760020096 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.12 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4021 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3907 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3975 calculate D2E/DX2 analytically ! ! R8 R(2,9) 1.1019 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.1018 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.1181 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.1008 calculate D2E/DX2 analytically ! ! R14 R(4,13) 2.4011 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.39 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R17 R(5,7) 2.9169 calculate D2E/DX2 analytically ! ! R18 R(5,12) 2.3688 calculate D2E/DX2 analytically ! ! R19 R(5,13) 1.0996 calculate D2E/DX2 analytically ! ! R20 R(5,14) 1.1003 calculate D2E/DX2 analytically ! ! R21 R(6,7) 2.3694 calculate D2E/DX2 analytically ! ! R22 R(6,8) 2.5769 calculate D2E/DX2 analytically ! ! R23 R(6,12) 2.9177 calculate D2E/DX2 analytically ! ! R24 R(6,15) 1.0996 calculate D2E/DX2 analytically ! ! R25 R(6,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.2565 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.009 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 114.741 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1869 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.6463 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.3877 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.1833 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 118.39 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.6445 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 119.9859 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 121.2417 calculate D2E/DX2 analytically ! ! A12 A(11,4,12) 114.7291 calculate D2E/DX2 analytically ! ! A13 A(6,5,13) 120.0237 calculate D2E/DX2 analytically ! ! A14 A(6,5,14) 119.979 calculate D2E/DX2 analytically ! ! A15 A(13,5,14) 115.2625 calculate D2E/DX2 analytically ! ! A16 A(5,6,15) 120.0348 calculate D2E/DX2 analytically ! ! A17 A(5,6,16) 120.0051 calculate D2E/DX2 analytically ! ! A18 A(15,6,16) 115.2813 calculate D2E/DX2 analytically ! ! A19 A(2,1,6) 99.3132 calculate D2E/DX2 analytically ! ! A20 A(6,1,7) 88.8708 calculate D2E/DX2 analytically ! ! A21 A(6,1,8) 101.6192 calculate D2E/DX2 analytically ! ! A22 A(3,4,5) 99.3758 calculate D2E/DX2 analytically ! ! A23 A(5,4,11) 101.6216 calculate D2E/DX2 analytically ! ! A24 A(5,4,12) 88.9303 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.9601 calculate D2E/DX2 analytically ! ! A26 A(4,5,13) 90.8577 calculate D2E/DX2 analytically ! ! A27 A(4,5,14) 90.1866 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 109.9282 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 90.8184 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 90.1279 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -34.6198 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,9) 155.653 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 169.0425 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.6847 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0082 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,10) -169.8409 calculate D2E/DX2 analytically ! ! D7 D(9,2,3,4) 169.8447 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,10) 0.0119 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,11) -169.0928 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,12) 34.7122 calculate D2E/DX2 analytically ! ! D11 D(10,3,4,11) 0.6143 calculate D2E/DX2 analytically ! ! D12 D(10,3,4,12) -155.5807 calculate D2E/DX2 analytically ! ! D13 D(13,5,6,15) 0.1361 calculate D2E/DX2 analytically ! ! D14 D(13,5,6,16) -154.4881 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,15) 154.6125 calculate D2E/DX2 analytically ! ! D16 D(14,5,6,16) -0.0117 calculate D2E/DX2 analytically ! ! D17 D(6,1,2,3) 59.749 calculate D2E/DX2 analytically ! ! D18 D(6,1,2,9) -109.9781 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,5) -51.891 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,15) 70.6321 calculate D2E/DX2 analytically ! ! D21 D(2,1,6,16) -174.0818 calculate D2E/DX2 analytically ! ! D22 D(7,1,6,5) 69.6205 calculate D2E/DX2 analytically ! ! D23 D(7,1,6,15) -167.8564 calculate D2E/DX2 analytically ! ! D24 D(7,1,6,16) -52.5702 calculate D2E/DX2 analytically ! ! D25 D(8,1,6,5) -175.3362 calculate D2E/DX2 analytically ! ! D26 D(8,1,6,15) -52.8131 calculate D2E/DX2 analytically ! ! D27 D(8,1,6,16) 62.473 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -59.7633 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,5) 109.9439 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) 51.7742 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -70.7619 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) 173.9693 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,6) 175.2177 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,13) 52.6815 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,14) -62.5873 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -69.738 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,13) 167.7259 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,14) 52.4571 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) 0.0706 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,15) -103.0595 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,16) 102.3163 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 103.2662 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,1) -102.2574 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 -2.882376 -1.013669 0.347227 2 6 0 -2.315934 -0.679666 -0.868084 3 6 0 -0.935083 -0.756984 -1.068527 4 6 0 -0.087437 -1.170047 -0.058301 5 6 0 -0.524749 0.314622 1.387701 6 6 0 -1.891144 0.392674 1.585817 7 1 0 -2.466298 -1.821443 0.968553 8 1 0 -3.937289 -0.778093 0.545165 9 1 0 -2.930419 -0.187374 -1.638884 10 1 0 -0.514248 -0.322501 -1.989483 11 1 0 0.999509 -1.054989 -0.171979 12 1 0 -0.395796 -1.938268 0.667308 13 1 0 -0.011874 1.077250 0.783898 14 1 0 0.108102 -0.207724 2.120657 15 1 0 -2.466070 1.216049 1.137915 16 1 0 -2.345192 -0.067598 2.476002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381809 0.000000 3 C 2.421198 1.397464 0.000000 4 C 2.828532 2.421244 1.381912 0.000000 5 C 2.899197 3.047215 2.711046 2.118113 0.000000 6 C 2.120011 2.711456 3.046524 2.898030 1.382887 7 H 1.100757 2.167833 2.761773 2.671653 2.916859 8 H 1.098871 2.153080 3.408473 3.916524 3.680940 9 H 2.151676 1.101851 2.152006 3.398005 3.898649 10 H 3.397934 2.152017 1.101834 2.151735 3.436773 11 H 3.916672 3.408459 2.152963 1.098915 2.575228 12 H 2.672156 2.761962 2.167806 1.100798 2.368777 13 H 3.578045 3.335340 2.765540 2.401115 1.099646 14 H 3.568971 3.877016 3.400119 2.390011 1.100259 15 H 2.402111 2.764111 3.332442 3.575231 2.154922 16 H 2.390669 3.399764 3.876512 3.568689 2.155111 6 7 8 9 10 6 C 0.000000 7 H 2.369416 0.000000 8 H 2.576890 1.852472 0.000000 9 H 3.437331 3.111964 2.476451 0.000000 10 H 3.897446 3.848026 4.283599 2.445212 0.000000 11 H 3.679872 3.728283 4.996293 4.283562 2.476150 12 H 2.917707 2.095561 3.728686 3.848176 3.111795 13 H 2.154849 3.802725 4.348353 3.998381 3.146955 14 H 2.154882 3.249456 4.378662 4.833960 4.158574 15 H 1.099591 3.042210 2.548027 3.145764 3.994667 16 H 1.100200 2.315824 2.601482 4.158019 4.833000 11 12 13 14 15 11 H 0.000000 12 H 1.852420 0.000000 13 H 2.546182 3.042094 0.000000 14 H 2.601662 2.315365 1.858084 0.000000 15 H 4.345535 3.802265 2.483479 3.101494 0.000000 16 H 4.378787 3.251296 3.101333 2.482852 1.858181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390786 -1.412674 0.512404 2 6 0 1.258598 -0.692856 -0.286444 3 6 0 1.251568 0.704590 -0.286623 4 6 0 0.376343 1.415821 0.512009 5 6 0 -1.459178 0.684818 -0.251471 6 6 0 -1.452643 -0.698053 -0.252796 7 1 0 0.094382 -1.047328 1.507560 8 1 0 0.284054 -2.497040 0.370013 9 1 0 1.849238 -1.213848 -1.057020 10 1 0 1.836753 1.231332 -1.057427 11 1 0 0.259581 2.499194 0.369587 12 1 0 0.084827 1.048211 1.507819 13 1 0 -1.307385 1.236658 -1.190435 14 1 0 -2.006456 1.231270 0.531119 15 1 0 -1.293443 -1.246781 -1.192292 16 1 0 -1.994392 -1.251552 0.528605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764306 3.8587853 2.4542517 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2013800795 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: D:\Module3\butadiene\nm607_be_tran sition_series2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654908616 A.U. after 2 cycles Convg = 0.1103D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.91D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.74D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.22D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.11D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.32D-05 LinEq1: Iter= 7 NonCon= 51 RMS=3.56D-07 Max=3.68D-06 LinEq1: Iter= 8 NonCon= 15 RMS=6.57D-08 Max=6.69D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=1.02D-07 LinEq1: Iter= 10 NonCon= 0 RMS=1.75D-09 Max=1.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.36478 -1.17079 -1.10555 -0.89140 -0.80930 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51042 Alpha occ. eigenvalues -- -0.49731 -0.46893 -0.45569 -0.43858 -0.42475 Alpha occ. eigenvalues -- -0.32501 -0.32392 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16854 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165264 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168999 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.211994 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212190 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890056 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897609 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878550 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897673 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890102 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891996 0.000000 0.000000 0.000000 14 H 0.000000 0.895431 0.000000 0.000000 15 H 0.000000 0.000000 0.891965 0.000000 16 H 0.000000 0.000000 0.000000 0.895341 Mulliken atomic charges: 1 1 C -0.169297 2 C -0.164990 3 C -0.165264 4 C -0.168999 5 C -0.211994 6 C -0.212190 7 H 0.109944 8 H 0.102391 9 H 0.121450 10 H 0.121459 11 H 0.102327 12 H 0.109898 13 H 0.108004 14 H 0.104569 15 H 0.108035 16 H 0.104659 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043038 2 C -0.043541 3 C -0.043805 4 C 0.043225 5 C 0.000579 6 C 0.000503 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.033062 2 C -0.168559 3 C -0.169310 4 C -0.032379 5 C -0.129162 6 C -0.129092 7 H 0.044933 8 H 0.067291 9 H 0.101487 10 H 0.101545 11 H 0.067259 12 H 0.044839 13 H 0.052472 14 H 0.064559 15 H 0.052469 16 H 0.064671 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079162 2 C -0.067072 3 C -0.067765 4 C 0.079719 5 C -0.012132 6 C -0.011952 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= -0.0024 Z= 0.1266 Tot= 0.5604 N-N= 1.422013800795D+02 E-N=-2.092210195235D+02 KE=-5.255008089912D+01 Exact polarizability: 66.766 -0.042 74.361 -8.386 -0.050 41.027 Approx polarizability: 55.355 -0.034 63.268 -7.292 -0.042 28.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.5175 -3.4879 -2.6690 -1.8172 -0.0027 0.0212 Low frequencies --- 0.0571 147.1199 246.6382 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3290209 1.4050118 1.2371871 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 -- -956.5175 147.1199 246.6382 Red. masses -- 6.2255 1.9525 4.8581 Frc consts -- 3.3559 0.0249 0.1741 IR Inten -- 5.6426 0.2691 0.3396 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 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 3 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 4 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 5 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 6 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.02 0.23 -0.03 7 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 8 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 9 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 10 1 -0.12 -0.05 -0.13 -0.01 -0.09 -0.11 -0.22 -0.04 -0.09 11 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 12 1 -0.27 -0.08 -0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 13 1 0.22 0.06 0.09 -0.22 0.23 0.29 -0.20 0.27 0.02 14 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 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 -- 272.3522 389.4073 422.1798 Red. masses -- 2.8215 2.8249 2.0643 Frc consts -- 0.1233 0.2524 0.2168 IR Inten -- 0.4650 0.0430 2.4920 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 6 0.17 0.00 0.09 0.10 0.00 -0.06 0.11 0.03 0.12 3 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.02 -0.12 4 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 5 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 6 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 7 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 8 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 9 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 10 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 11 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.08 -0.01 0.07 12 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 0.28 -0.02 0.12 13 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.04 0.02 14 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 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 -- 505.9919 629.5943 685.6025 Red. masses -- 3.5600 2.0819 1.0990 Frc consts -- 0.5370 0.4862 0.3044 IR Inten -- 0.8487 0.5533 1.2948 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 3 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 4 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 5 6 0.26 -0.03 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 6 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 7 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 1 -0.25 0.06 -0.25 -0.24 0.02 0.06 -0.03 0.00 0.00 10 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 11 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 12 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 0.01 -0.03 0.01 13 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 14 1 0.25 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 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 0.12 0.29 10 11 12 A A A Frequencies -- 729.5526 816.8376 876.3620 Red. masses -- 1.1440 1.2526 1.0229 Frc consts -- 0.3587 0.4924 0.4628 IR Inten -- 20.2626 0.3679 0.3674 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 6 0.05 0.00 0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 3 6 0.05 0.00 0.04 -0.07 -0.02 -0.03 -0.01 0.00 0.00 4 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 5 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 6 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 7 1 0.25 -0.14 0.15 0.36 -0.12 0.18 0.04 0.01 0.01 8 1 -0.35 0.11 -0.30 -0.44 0.12 -0.30 0.01 0.00 0.02 9 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 10 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 0.03 0.00 0.03 11 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 0.01 0.00 0.02 12 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 0.03 -0.01 0.01 13 1 0.01 -0.01 -0.02 0.04 0.02 0.04 -0.09 -0.42 -0.26 14 1 0.00 0.02 -0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 15 1 0.00 0.01 -0.02 -0.04 0.01 -0.03 -0.10 0.42 -0.26 16 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 0.24 -0.42 -0.13 13 14 15 A A A Frequencies -- 916.2610 923.2285 938.6236 Red. masses -- 1.2175 1.1500 1.0719 Frc consts -- 0.6022 0.5775 0.5564 IR Inten -- 2.5897 28.9218 0.9511 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 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 3 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 4 6 0.03 0.01 0.05 -0.02 -0.01 -0.03 0.00 0.00 -0.01 5 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 6 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 7 1 0.35 -0.20 0.20 -0.24 0.00 -0.09 0.06 0.00 0.03 8 1 0.31 -0.04 0.02 0.38 -0.05 0.13 0.01 -0.01 0.03 9 1 0.08 -0.02 0.07 -0.38 0.04 -0.32 -0.01 -0.02 0.03 10 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 11 1 0.31 0.05 0.02 0.38 0.05 0.13 -0.01 -0.01 -0.03 12 1 0.34 0.20 0.20 -0.24 -0.01 -0.09 -0.06 0.00 -0.02 13 1 -0.27 0.00 -0.09 -0.10 -0.04 -0.04 0.49 0.04 0.14 14 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.04 -0.49 0.03 -0.14 16 1 -0.29 0.05 -0.13 -0.09 -0.01 -0.05 0.42 -0.02 0.22 16 17 18 A A A Frequencies -- 984.3377 992.4942 1046.5018 Red. masses -- 1.4583 1.2845 1.0829 Frc consts -- 0.8325 0.7455 0.6988 IR Inten -- 4.6488 2.4913 1.3708 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 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 3 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 4 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.02 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 7 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.09 -0.15 8 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.05 -0.16 9 1 0.49 -0.04 0.42 -0.02 0.13 -0.13 -0.04 -0.02 -0.01 10 1 -0.48 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 11 1 0.15 0.02 0.06 -0.27 0.11 0.42 0.27 0.06 0.16 12 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 13 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 14 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 19 20 21 A A A Frequencies -- 1088.5167 1100.5740 1101.3115 Red. masses -- 1.5757 1.2364 1.3240 Frc consts -- 1.1000 0.8824 0.9462 IR Inten -- 0.1105 28.0415 7.2358 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.08 -0.04 0.05 -0.02 0.04 0.00 2 6 0.02 -0.06 -0.08 -0.01 0.01 -0.01 0.02 -0.04 -0.03 3 6 -0.01 -0.06 0.08 0.01 0.03 -0.03 -0.02 -0.03 0.00 4 6 -0.04 0.09 -0.05 0.03 -0.01 0.03 0.08 0.06 0.04 5 6 -0.04 -0.01 -0.01 0.01 0.00 0.01 0.09 0.02 0.03 6 6 0.04 -0.01 0.01 0.07 -0.01 0.03 -0.05 0.01 -0.01 7 1 -0.37 -0.23 0.02 -0.41 0.13 -0.16 0.06 -0.14 0.08 8 1 0.20 0.11 -0.36 -0.41 0.03 -0.10 0.21 0.02 -0.07 9 1 0.01 -0.21 0.02 0.01 0.02 -0.01 0.00 -0.14 0.04 10 1 -0.01 -0.21 -0.02 0.01 0.10 0.02 0.01 -0.10 -0.03 11 1 -0.22 0.11 0.35 -0.07 -0.04 -0.12 -0.46 -0.02 -0.05 12 1 0.36 -0.22 -0.02 -0.20 0.04 -0.03 -0.37 -0.19 -0.18 13 1 0.19 0.01 0.04 -0.19 -0.08 -0.07 -0.44 -0.09 -0.12 14 1 0.11 0.04 0.06 -0.16 -0.04 -0.08 -0.39 -0.13 -0.19 15 1 -0.20 0.01 -0.05 -0.45 0.11 -0.13 0.10 0.02 0.01 16 1 -0.12 0.04 -0.06 -0.40 0.12 -0.20 0.10 -0.04 0.04 22 23 24 A A A Frequencies -- 1170.6206 1208.3341 1268.0061 Red. masses -- 1.4778 1.1968 1.1692 Frc consts -- 1.1932 1.0295 1.1076 IR Inten -- 0.0811 0.2401 0.4082 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 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 4 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 5 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 8 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 9 1 0.01 0.00 0.00 0.21 0.62 -0.16 0.26 0.56 -0.22 10 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.27 0.56 0.22 11 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 12 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.17 -0.10 13 1 -0.02 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 14 1 0.12 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 15 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 16 1 -0.13 0.46 0.10 -0.04 0.01 -0.02 0.05 -0.01 0.02 25 26 27 A A A Frequencies -- 1353.6740 1370.7794 1393.0855 Red. masses -- 1.1969 1.2478 1.1026 Frc consts -- 1.2922 1.3814 1.2608 IR Inten -- 0.0221 0.4075 0.7265 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 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 3 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 4 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 5 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 6 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 7 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 8 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 9 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 10 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.04 -0.13 -0.03 11 1 -0.11 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.02 -0.40 12 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 13 1 -0.07 0.38 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 14 1 0.08 0.39 -0.16 -0.02 0.26 -0.17 -0.02 -0.17 0.12 15 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 16 1 0.09 -0.39 -0.16 -0.02 -0.26 -0.17 0.02 -0.17 -0.12 28 29 30 A A A Frequencies -- 1395.6251 1484.0680 1540.6627 Red. masses -- 1.1157 1.8392 3.7972 Frc consts -- 1.2804 2.3866 5.3104 IR Inten -- 0.2981 0.9725 3.6757 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 -0.03 0.01 2 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 3 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 4 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 5 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 6 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 7 1 0.07 0.17 -0.04 0.02 0.42 -0.07 -0.19 0.02 -0.08 8 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 9 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.05 10 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 11 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 12 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 13 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 14 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 15 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.7418 1720.5014 3144.6527 Red. masses -- 6.6523 8.8667 1.0978 Frc consts -- 11.1908 15.4641 6.3961 IR Inten -- 3.8851 0.0629 0.0033 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 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 3 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 4 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 5 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 6 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 7 1 -0.07 0.21 0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.16 8 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.08 -0.01 9 1 -0.05 -0.36 -0.01 -0.07 -0.01 -0.01 -0.05 0.04 0.06 10 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.05 -0.07 11 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 12 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.17 13 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 14 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 0.25 -0.26 -0.35 15 1 0.01 -0.01 0.01 -0.03 -0.03 0.19 -0.06 0.23 0.37 16 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.24 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.1180 3150.6138 3174.1728 Red. masses -- 1.0938 1.0915 1.1084 Frc consts -- 6.3909 6.3834 6.5799 IR Inten -- 3.0194 0.7881 7.6965 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 6 -0.01 0.01 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.01 0.04 -0.05 -0.01 -0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 6 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.06 7 1 -0.15 0.17 0.50 -0.15 0.17 0.48 0.00 0.00 -0.01 8 1 0.04 0.29 0.02 0.04 0.29 0.02 0.00 -0.04 -0.01 9 1 0.13 -0.12 -0.17 0.20 -0.17 -0.25 -0.04 0.04 0.06 10 1 0.15 0.14 -0.19 -0.18 -0.16 0.23 -0.02 -0.02 0.03 11 1 0.04 -0.32 0.02 -0.03 0.26 -0.02 -0.01 0.06 -0.01 12 1 -0.16 -0.19 0.55 0.13 0.15 -0.42 0.00 0.00 -0.02 13 1 0.00 0.01 -0.01 0.02 0.08 -0.12 0.05 0.21 -0.32 14 1 0.02 -0.02 -0.02 0.08 -0.09 -0.12 0.28 -0.30 -0.40 15 1 0.01 -0.02 -0.03 -0.02 0.07 0.12 0.05 -0.22 -0.33 16 1 0.03 0.03 -0.05 -0.08 -0.08 0.11 0.28 0.31 -0.40 37 38 39 A A A Frequencies -- 3174.5729 3183.4492 3187.3088 Red. masses -- 1.0850 1.0858 1.0508 Frc consts -- 6.4427 6.4834 6.2896 IR Inten -- 12.3710 42.1255 18.3047 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 6 0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 4 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 7 1 -0.08 0.08 0.26 -0.07 0.07 0.22 0.02 -0.02 -0.06 8 1 0.03 0.21 0.02 0.01 0.09 0.00 0.01 0.07 0.01 9 1 -0.33 0.29 0.42 -0.35 0.31 0.45 0.04 -0.04 -0.06 10 1 0.33 0.29 -0.43 -0.35 -0.31 0.45 0.04 0.04 -0.06 11 1 -0.03 0.21 -0.02 0.01 -0.09 0.00 0.01 -0.08 0.01 12 1 0.08 0.08 -0.25 -0.07 -0.07 0.22 0.02 0.03 -0.07 13 1 0.00 0.01 -0.02 0.01 0.02 -0.04 0.09 0.29 -0.50 14 1 -0.01 0.00 0.01 -0.05 0.05 0.07 -0.20 0.18 0.29 15 1 0.00 0.02 0.03 0.01 -0.02 -0.04 0.09 -0.28 -0.49 16 1 -0.01 -0.01 0.02 -0.05 -0.05 0.07 -0.19 -0.18 0.28 40 41 42 A A A Frequencies -- 3195.9123 3197.8339 3198.6056 Red. masses -- 1.0518 1.0548 1.0505 Frc consts -- 6.3298 6.3555 6.3322 IR Inten -- 2.5182 4.7862 39.9683 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 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 5 6 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 6 6 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.03 0.01 7 1 0.07 -0.10 -0.24 0.08 -0.12 -0.27 -0.07 0.10 0.24 8 1 0.04 0.44 0.06 0.06 0.58 0.08 -0.04 -0.43 -0.06 9 1 0.02 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.02 10 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 11 1 -0.05 0.49 -0.07 0.07 -0.62 0.09 0.03 -0.29 0.04 12 1 -0.08 -0.11 0.27 0.09 0.13 -0.30 0.05 0.07 -0.17 13 1 -0.05 -0.16 0.28 -0.02 -0.06 0.11 -0.06 -0.19 0.33 14 1 0.13 -0.13 -0.20 0.07 -0.07 -0.10 0.18 -0.17 -0.26 15 1 0.05 -0.17 -0.29 0.00 0.00 0.00 0.07 -0.20 -0.36 16 1 -0.14 -0.14 0.21 0.01 0.01 -0.02 -0.19 -0.19 0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 412.37743 467.69671 735.35295 X 0.99963 -0.00206 -0.02695 Y 0.00206 1.00000 -0.00013 Z 0.02695 0.00008 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18519 0.11779 Rotational constants (GHZ): 4.37643 3.85879 2.45425 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.2 (Joules/Mol) 88.86908 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.67 354.86 391.85 560.27 607.42 (Kelvin) 728.01 905.84 986.43 1049.66 1175.25 1260.89 1318.29 1328.32 1350.47 1416.24 1427.98 1505.68 1566.13 1583.48 1584.54 1684.26 1738.52 1824.38 1947.63 1972.24 2004.34 2007.99 2135.24 2216.67 2431.16 2475.41 4524.45 4530.87 4533.02 4566.92 4567.50 4580.27 4585.82 4598.20 4600.96 4602.07 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253277 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.924 10.991 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.785 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207776D-51 -51.682405 -119.003136 Total V=0 0.287743D+14 13.459005 30.990504 Vib (Bot) 0.527319D-64 -64.277927 -148.005396 Vib (Bot) 1 0.137939D+01 0.139688 0.321643 Vib (Bot) 2 0.792581D+00 -0.100956 -0.232460 Vib (Bot) 3 0.708748D+00 -0.149508 -0.344256 Vib (Bot) 4 0.461232D+00 -0.336080 -0.773853 Vib (Bot) 5 0.415218D+00 -0.381724 -0.878953 Vib (Bot) 6 0.323082D+00 -0.490687 -1.129848 Vib (V=0) 0.730270D+01 0.863483 1.988244 Vib (V=0) 1 0.196722D+01 0.293852 0.676619 Vib (V=0) 2 0.143712D+01 0.157492 0.362638 Vib (V=0) 3 0.136737D+01 0.135885 0.312886 Vib (V=0) 4 0.118025D+01 0.071973 0.165723 Vib (V=0) 5 0.114993D+01 0.060670 0.139699 Vib (V=0) 6 0.109530D+01 0.039533 0.091028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134811D+06 5.129724 11.811626 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006413 0.000022703 0.000074981 2 6 0.000035826 0.000010762 -0.000042384 3 6 -0.000049266 0.000033102 -0.000005126 4 6 0.000041898 -0.000075730 -0.000018516 5 6 0.000066316 -0.000015196 0.000016959 6 6 -0.000098292 -0.000114724 -0.000073814 7 1 0.000014168 0.000010742 -0.000006601 8 1 -0.000013328 -0.000014139 -0.000020087 9 1 -0.000005534 -0.000003779 0.000001380 10 1 0.000004881 -0.000007120 -0.000007719 11 1 0.000004189 -0.000000443 -0.000000442 12 1 -0.000022541 0.000028386 0.000007842 13 1 -0.000027218 0.000027626 -0.000001600 14 1 -0.000005521 0.000024891 0.000026176 15 1 0.000027988 0.000052381 0.000025052 16 1 0.000020020 0.000020537 0.000023898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114724 RMS 0.000036813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036767 RMS 0.000012021 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 --- -0.06797 0.00156 0.00834 0.00997 0.01040 Eigenvalues --- 0.01115 0.01299 0.01413 0.01460 0.01866 Eigenvalues --- 0.01885 0.02083 0.02161 0.02425 0.03445 Eigenvalues --- 0.03528 0.04260 0.04585 0.04789 0.04850 Eigenvalues --- 0.05076 0.05396 0.05599 0.05977 0.09462 Eigenvalues --- 0.11482 0.11566 0.15132 0.30827 0.31487 Eigenvalues --- 0.32247 0.32751 0.33616 0.34609 0.35383 Eigenvalues --- 0.35488 0.36018 0.36520 0.43671 0.55066 Eigenvalues --- 0.59887 0.663891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R2 D14 D15 R22 1 0.45346 0.37732 -0.24767 0.24549 0.18499 D10 D12 A24 D1 D2 1 -0.17978 -0.17736 -0.16473 0.16372 0.16202 Angle between quadratic step and forces= 57.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070034 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61124 0.00004 0.00000 0.00010 0.00010 2.61134 R2 4.00624 -0.00003 0.00000 -0.00141 -0.00141 4.00483 R3 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R4 2.07656 0.00001 0.00000 0.00003 0.00003 2.07659 R5 4.53933 0.00001 0.00000 0.00007 0.00007 4.53940 R6 4.51771 0.00000 0.00000 0.00032 0.00032 4.51803 R7 2.64082 -0.00002 0.00000 0.00003 0.00003 2.64085 R8 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 R9 2.61144 0.00004 0.00000 -0.00010 -0.00010 2.61134 R10 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 R11 4.00265 0.00001 0.00000 0.00218 0.00218 4.00483 R12 2.07665 0.00000 0.00000 -0.00005 -0.00005 2.07659 R13 2.08021 0.00000 0.00000 -0.00006 -0.00006 2.08015 R14 4.53745 0.00002 0.00000 0.00195 0.00195 4.53940 R15 4.51647 0.00002 0.00000 0.00156 0.00156 4.51803 R16 2.61328 0.00003 0.00000 0.00005 0.00005 2.61333 R17 5.51207 0.00000 0.00000 -0.00012 -0.00012 5.51194 R18 4.47634 -0.00001 0.00000 -0.00006 -0.00006 4.47628 R19 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R20 2.07919 -0.00001 0.00000 -0.00008 -0.00008 2.07911 R21 4.47755 -0.00002 0.00000 -0.00127 -0.00127 4.47628 R22 4.86962 0.00000 0.00000 -0.00071 -0.00071 4.86890 R23 5.51367 0.00000 0.00000 -0.00172 -0.00172 5.51195 R24 2.07793 0.00001 0.00000 0.00009 0.00009 2.07801 R25 2.07908 0.00000 0.00000 0.00003 0.00003 2.07911 A1 2.11632 -0.00001 0.00000 -0.00018 -0.00018 2.11615 A2 2.09455 -0.00001 0.00000 -0.00017 -0.00017 2.09438 A3 2.00261 0.00001 0.00000 0.00004 0.00004 2.00265 A4 2.11511 0.00000 0.00000 -0.00005 -0.00005 2.11507 A5 2.08822 -0.00001 0.00000 -0.00002 -0.00002 2.08820 A6 2.06625 0.00001 0.00000 0.00009 0.00009 2.06635 A7 2.11505 0.00000 0.00000 0.00002 0.00002 2.11507 A8 2.06629 0.00000 0.00000 0.00005 0.00005 2.06635 A9 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A10 2.09415 0.00000 0.00000 0.00023 0.00023 2.09438 A11 2.11607 0.00000 0.00000 0.00008 0.00008 2.11615 A12 2.00240 0.00001 0.00000 0.00025 0.00024 2.00265 A13 2.09481 -0.00001 0.00000 -0.00026 -0.00026 2.09455 A14 2.09403 0.00000 0.00000 0.00021 0.00021 2.09424 A15 2.01171 0.00001 0.00000 0.00028 0.00028 2.01199 A16 2.09500 -0.00002 0.00000 -0.00045 -0.00045 2.09455 A17 2.09448 -0.00001 0.00000 -0.00024 -0.00025 2.09424 A18 2.01204 0.00001 0.00000 -0.00005 -0.00005 2.01199 A19 1.73334 0.00000 0.00000 0.00045 0.00045 1.73379 A20 1.55109 0.00000 0.00000 -0.00001 -0.00001 1.55107 A21 1.77359 0.00001 0.00000 0.00033 0.00033 1.77392 A22 1.73443 -0.00001 0.00000 -0.00064 -0.00064 1.73379 A23 1.77363 0.00001 0.00000 0.00029 0.00029 1.77392 A24 1.55213 -0.00001 0.00000 -0.00105 -0.00105 1.55108 A25 1.91917 0.00000 0.00000 -0.00032 -0.00032 1.91884 A26 1.58577 0.00001 0.00000 0.00001 0.00001 1.58578 A27 1.57405 0.00001 0.00000 -0.00018 -0.00018 1.57387 A28 1.91861 0.00000 0.00000 0.00023 0.00023 1.91884 A29 1.58508 0.00002 0.00000 0.00070 0.00070 1.58578 A30 1.57303 0.00002 0.00000 0.00085 0.00085 1.57387 D1 -0.60423 0.00000 0.00000 0.00004 0.00004 -0.60419 D2 2.71666 -0.00001 0.00000 -0.00015 -0.00015 2.71651 D3 2.95035 0.00002 0.00000 0.00091 0.00091 2.95126 D4 -0.01195 0.00001 0.00000 0.00072 0.00072 -0.01123 D5 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D6 -2.96428 -0.00001 0.00000 -0.00038 -0.00038 -2.96466 D7 2.96435 0.00001 0.00000 0.00032 0.00032 2.96467 D8 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D9 -2.95123 0.00000 0.00000 -0.00003 -0.00003 -2.95125 D10 0.60584 -0.00001 0.00000 -0.00165 -0.00165 0.60419 D11 0.01072 0.00001 0.00000 0.00051 0.00051 0.01123 D12 -2.71539 -0.00001 0.00000 -0.00112 -0.00112 -2.71651 D13 0.00238 -0.00002 0.00000 -0.00238 -0.00238 0.00000 D14 -2.69633 0.00002 0.00000 -0.00047 -0.00047 -2.69679 D15 2.69850 -0.00003 0.00000 -0.00171 -0.00170 2.69679 D16 -0.00020 0.00001 0.00000 0.00021 0.00021 0.00000 D17 1.04282 0.00000 0.00000 0.00027 0.00027 1.04308 D18 -1.91948 0.00000 0.00000 0.00008 0.00008 -1.91940 D19 -0.90567 0.00000 0.00000 0.00092 0.00092 -0.90475 D20 1.23276 -0.00001 0.00000 0.00080 0.00080 1.23356 D21 -3.03830 0.00000 0.00000 0.00077 0.00077 -3.03753 D22 1.21511 -0.00001 0.00000 0.00078 0.00078 1.21588 D23 -2.92965 -0.00001 0.00000 0.00065 0.00065 -2.92900 D24 -0.91752 0.00000 0.00000 0.00063 0.00063 -0.91690 D25 -3.06019 0.00000 0.00000 0.00084 0.00084 -3.05936 D26 -0.92176 0.00000 0.00000 0.00071 0.00071 -0.92105 D27 1.09036 0.00001 0.00000 0.00069 0.00069 1.09105 D28 -1.04307 0.00000 0.00000 -0.00002 -0.00002 -1.04308 D29 1.91888 0.00001 0.00000 0.00052 0.00052 1.91940 D30 0.90363 0.00000 0.00000 0.00111 0.00111 0.90475 D31 -1.23503 0.00001 0.00000 0.00147 0.00147 -1.23356 D32 3.03634 0.00000 0.00000 0.00119 0.00119 3.03753 D33 3.05813 0.00000 0.00000 0.00123 0.00123 3.05936 D34 0.91947 0.00001 0.00000 0.00159 0.00159 0.92105 D35 -1.09235 0.00000 0.00000 0.00131 0.00131 -1.09105 D36 -1.21716 0.00000 0.00000 0.00127 0.00127 -1.21588 D37 2.92737 0.00002 0.00000 0.00163 0.00163 2.92900 D38 0.91555 0.00000 0.00000 0.00135 0.00135 0.91690 D39 0.00123 0.00000 0.00000 -0.00123 -0.00123 0.00000 D40 -1.79873 -0.00002 0.00000 -0.00204 -0.00204 -1.80077 D41 1.78576 0.00002 0.00000 -0.00013 -0.00013 1.78562 D42 1.80234 0.00000 0.00000 -0.00156 -0.00156 1.80077 D43 -1.78473 -0.00001 0.00000 -0.00089 -0.00089 -1.78562 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 22:43:25 2009.