Entering Link 1 = C:\G03W\l1.exe PID= 3672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\cycloadd_1_TSOpt_QST2.ch k ------------------------------------- # opt=qst2 freq am1 geom=connectivity ------------------------------------- 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/5=1,14=-1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,14=-1,18=20,27=202/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------- cycloadd_1_TSOpt(method1) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45975 2.07477 1.02408 C -1.75636 1.96556 1.40283 C -2.59532 0.76054 0.93841 C -2.037 -0.19066 0.15097 C -0.36362 -1.32911 2.11952 C 0.33832 -0.25184 2.54768 H -3.61906 0.67432 1.23745 H -2.19718 2.71658 2.02455 H 1.27047 -0.00242 2.0853 H -0.03961 0.34931 3.34811 H -1.29576 -1.57853 2.58189 H 0.01432 -1.93027 1.31909 H -0.01893 1.32374 0.40235 H 0.12317 2.91202 1.34676 H -1.01326 -0.10443 -0.14807 H -2.61991 -1.02791 -0.17171 --------------------- cycloadd_1_TSOpt_QST2 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.47008 0.99735 1.08573 C -3.10948 -0.38719 0.85471 C -2.42636 -1.38789 0.23441 C -0.90388 -1.29717 0.00425 C -0.44179 0.16839 -0.08209 C -0.93697 0.89332 1.17286 H -2.95395 -2.26084 -0.08885 H -4.11487 -0.56034 1.17737 H -0.52789 1.88073 1.22345 H -0.63697 0.34219 2.03955 H 0.62684 0.18936 -0.1321 H -0.84515 0.64898 -0.94883 H -2.72108 1.62129 0.2535 H -2.85052 1.42886 1.98793 H -0.64028 -1.80841 -0.898 H -0.41484 -1.75866 0.83657 Iteration 1 RMS(Cart)= 0.12994655 RMS(Int)= 0.40959709 Iteration 2 RMS(Cart)= 0.11283977 RMS(Int)= 0.29424403 Iteration 3 RMS(Cart)= 0.10112855 RMS(Int)= 0.18544440 Iteration 4 RMS(Cart)= 0.09058181 RMS(Int)= 0.09356489 Iteration 5 RMS(Cart)= 0.05705647 RMS(Int)= 0.05493129 Iteration 6 RMS(Cart)= 0.00876118 RMS(Int)= 0.05394797 Iteration 7 RMS(Cart)= 0.00072703 RMS(Int)= 0.05394426 Iteration 8 RMS(Cart)= 0.00005711 RMS(Int)= 0.05394423 Iteration 9 RMS(Cart)= 0.00000514 RMS(Int)= 0.05394423 Iteration 10 RMS(Cart)= 0.00000045 RMS(Int)= 0.05394423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4531 1.3552 1.5424 estimate D2E/DX2 ! ! R2 R(1,6) 2.2107 2.8933 1.5391 estimate D2E/DX2 ! ! R3 R(1,9) 2.5236 2.9042 2.1381 estimate D2E/DX2 ! ! R4 R(1,10) 2.5417 2.9249 2.1678 estimate D2E/DX2 ! ! R5 R(1,13) 1.071 1.07 1.07 estimate D2E/DX2 ! ! R6 R(1,14) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(2,3) 1.4516 1.54 1.3612 estimate D2E/DX2 ! ! R8 R(2,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(2,10) 2.9136 3.0567 2.8371 estimate D2E/DX2 ! ! R10 R(3,4) 1.3905 1.3552 1.5424 estimate D2E/DX2 ! ! R11 R(3,7) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(3,11) 3.396 3.1403 3.456 estimate D2E/DX2 ! ! R13 R(4,5) 2.1894 2.8234 1.5391 estimate D2E/DX2 ! ! R14 R(4,11) 2.4685 2.8957 2.1381 estimate D2E/DX2 ! ! R15 R(4,12) 2.5307 2.9323 2.1678 estimate D2E/DX2 ! ! R16 R(4,15) 1.0461 1.07 1.07 estimate D2E/DX2 ! ! R17 R(4,16) 1.0832 1.07 1.07 estimate D2E/DX2 ! ! R18 R(5,6) 1.3904 1.3552 1.5315 estimate D2E/DX2 ! ! R19 R(5,11) 1.0403 1.07 1.07 estimate D2E/DX2 ! ! R20 R(5,12) 1.0799 1.07 1.07 estimate D2E/DX2 ! ! R21 R(5,13) 2.9391 3.1789 2.7237 estimate D2E/DX2 ! ! R22 R(5,15) 2.3626 2.6578 2.1478 estimate D2E/DX2 ! ! R23 R(5,16) 2.6605 3.2298 2.135 estimate D2E/DX2 ! ! R24 R(6,9) 1.0688 1.07 1.07 estimate D2E/DX2 ! ! R25 R(6,10) 1.0796 1.07 1.07 estimate D2E/DX2 ! ! R26 R(6,13) 2.4112 2.6856 2.135 estimate D2E/DX2 ! ! R27 R(6,15) 3.3053 3.0192 3.417 estimate D2E/DX2 ! ! A1 A(2,1,13) 120.2155 120.0 108.0407 estimate D2E/DX2 ! ! A2 A(2,1,14) 114.5388 120.0 109.9311 estimate D2E/DX2 ! ! A3 A(13,1,14) 117.1943 120.0 109.7095 estimate D2E/DX2 ! ! A4 A(1,2,3) 126.5867 120.0 121.3404 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.7023 120.0 119.3141 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.7109 120.0 119.3407 estimate D2E/DX2 ! ! A7 A(2,3,4) 130.5269 120.0 121.3404 estimate D2E/DX2 ! ! A8 A(2,3,7) 114.729 120.0 119.3407 estimate D2E/DX2 ! ! A9 A(4,3,7) 114.7429 120.0 119.3141 estimate D2E/DX2 ! ! A10 A(3,4,15) 117.9822 120.0 109.9311 estimate D2E/DX2 ! ! A11 A(3,4,16) 113.6758 120.0 108.0407 estimate D2E/DX2 ! ! A12 A(15,4,16) 119.5676 120.0 109.7095 estimate D2E/DX2 ! ! A13 A(6,5,11) 116.3275 120.0 110.6053 estimate D2E/DX2 ! ! A14 A(6,5,12) 115.287 120.0 109.224 estimate D2E/DX2 ! ! A15 A(11,5,12) 120.1431 120.0 109.2587 estimate D2E/DX2 ! ! A16 A(5,6,9) 114.6146 120.0 110.6053 estimate D2E/DX2 ! ! A17 A(5,6,10) 117.0487 120.0 109.224 estimate D2E/DX2 ! ! A18 A(9,6,10) 119.1675 120.0 109.2587 estimate D2E/DX2 ! ! A19 A(2,1,6) 101.4047 92.977 111.1446 estimate D2E/DX2 ! ! A20 A(6,1,13) 87.3339 68.1566 108.4878 estimate D2E/DX2 ! ! A21 A(6,1,14) 110.0815 108.6713 109.493 estimate D2E/DX2 ! ! A22 A(3,4,5) 110.3686 97.0117 111.1446 estimate D2E/DX2 ! ! A23 A(5,4,15) 86.1741 70.141 109.493 estimate D2E/DX2 ! ! A24 A(5,4,16) 103.5533 102.5702 108.4878 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.0671 101.9313 107.919 estimate D2E/DX2 ! ! A26 A(4,5,11) 92.7415 83.0476 108.7311 estimate D2E/DX2 ! ! A27 A(4,5,12) 95.3987 85.0843 111.0969 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.6648 109.2675 107.919 estimate D2E/DX2 ! ! A29 A(1,6,9) 94.1157 79.9388 108.7311 estimate D2E/DX2 ! ! A30 A(1,6,10) 94.8956 81.0671 111.0969 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 48.689 0.0 92.1801 estimate D2E/DX2 ! ! D2 D(13,1,2,8) -131.3873 -179.9998 -87.0182 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -163.3971 179.9999 -148.1243 estimate D2E/DX2 ! ! D4 D(14,1,2,8) 16.5266 0.0001 32.6774 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 7.4678 0.0001 13.2219 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -172.0972 -180.0 -167.58 estimate D2E/DX2 ! ! D7 D(8,2,3,4) -172.4558 179.9999 -167.58 estimate D2E/DX2 ! ! D8 D(8,2,3,7) 7.9792 -0.0002 11.6181 estimate D2E/DX2 ! ! D9 D(2,3,4,15) -72.8775 -0.0001 -148.1243 estimate D2E/DX2 ! ! D10 D(2,3,4,16) 139.6548 180.0 92.1801 estimate D2E/DX2 ! ! D11 D(7,3,4,15) 106.6875 180.0 32.6774 estimate D2E/DX2 ! ! D12 D(7,3,4,16) -40.7803 0.0001 -87.0182 estimate D2E/DX2 ! ! D13 D(11,5,6,9) 116.0141 180.0 53.4676 estimate D2E/DX2 ! ! D14 D(11,5,6,10) -30.6895 0.0 -66.8169 estimate D2E/DX2 ! ! D15 D(12,5,6,9) -32.5716 0.0001 -66.8169 estimate D2E/DX2 ! ! D16 D(12,5,6,10) -179.2752 -179.9998 172.8986 estimate D2E/DX2 ! ! D17 D(6,1,2,3) -44.898 -66.4101 -26.7371 estimate D2E/DX2 ! ! D18 D(6,1,2,8) 135.0256 113.59 154.0646 estimate D2E/DX2 ! ! D19 D(2,1,6,5) 58.9917 58.792 53.7655 estimate D2E/DX2 ! ! D20 D(2,1,6,9) 177.5409 177.2112 173.7788 estimate D2E/DX2 ! ! D21 D(2,1,6,10) -62.6853 -59.9735 -65.948 estimate D2E/DX2 ! ! D22 D(13,1,6,5) -61.3101 -62.4434 -64.8831 estimate D2E/DX2 ! ! D23 D(13,1,6,9) 57.2392 55.9758 55.1303 estimate D2E/DX2 ! ! D24 D(13,1,6,10) 177.013 178.7911 175.4035 estimate D2E/DX2 ! ! D25 D(14,1,6,5) -179.3506 -178.1106 175.4087 estimate D2E/DX2 ! ! D26 D(14,1,6,9) -60.8013 -59.6914 -64.5779 estimate D2E/DX2 ! ! D27 D(14,1,6,10) 58.9725 63.1239 55.6952 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 23.8221 71.0824 -26.7371 estimate D2E/DX2 ! ! D29 D(7,3,4,5) -156.613 -108.9175 154.0646 estimate D2E/DX2 ! ! D30 D(3,4,5,6) -0.0073 -55.2602 53.7655 estimate D2E/DX2 ! ! D31 D(3,4,5,11) 119.6135 64.0186 173.7788 estimate D2E/DX2 ! ! D32 D(3,4,5,12) -119.7558 -174.9137 -65.948 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 118.468 64.1591 175.4087 estimate D2E/DX2 ! ! D34 D(15,4,5,11) -121.9112 -176.5621 -64.5779 estimate D2E/DX2 ! ! D35 D(15,4,5,12) -1.2804 -55.4944 55.6952 estimate D2E/DX2 ! ! D36 D(16,4,5,6) -122.0205 -178.1868 -64.8831 estimate D2E/DX2 ! ! D37 D(16,4,5,11) -2.3997 -58.908 55.1303 estimate D2E/DX2 ! ! D38 D(16,4,5,12) 118.2311 62.1597 175.4035 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -34.1565 -1.876 -68.8817 estimate D2E/DX2 ! ! D40 D(4,5,6,9) -139.6386 -91.1954 172.2929 estimate D2E/DX2 ! ! D41 D(4,5,6,10) 73.6578 88.8047 52.0084 estimate D2E/DX2 ! ! D42 D(11,5,6,1) -138.5038 -90.6806 172.2929 estimate D2E/DX2 ! ! D43 D(12,5,6,1) 72.9105 89.3195 52.0084 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218542 1.915870 1.384096 2 6 0 -1.667132 1.914357 1.270333 3 6 0 -2.500429 0.804597 0.844551 4 6 0 -2.174737 -0.521790 0.583834 5 6 0 -0.351082 -1.083774 1.657033 6 6 0 0.142376 -0.015452 2.397521 7 1 0 -3.532467 1.048627 0.702258 8 1 0 -2.170569 2.822820 1.527520 9 1 0 1.206211 0.085628 2.378617 10 1 0 -0.395494 0.249668 3.295320 11 1 0 -0.837102 -1.831227 2.193009 12 1 0 0.215303 -1.332125 0.771808 13 1 0 0.385674 1.549470 0.579322 14 1 0 0.180419 2.717987 1.969193 15 1 0 -1.641386 -0.733442 -0.290901 16 1 0 -2.910520 -1.229545 0.945674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453050 0.000000 3 C 2.594811 1.451634 0.000000 4 C 3.226345 2.581425 1.390450 0.000000 5 C 3.014951 3.297016 2.974183 2.189360 0.000000 6 C 2.210723 2.875593 3.173108 2.985775 1.390373 7 H 3.492722 2.133465 1.070000 2.079342 3.947143 8 H 2.157206 1.070000 2.156033 3.475195 4.311471 9 H 2.523644 3.581709 4.075470 3.875695 2.076860 10 H 2.541715 2.913558 3.277951 3.333618 2.112824 11 H 3.883001 3.945844 3.395963 2.468469 1.040275 12 H 3.333555 3.785727 3.456309 2.530665 1.079858 13 H 1.070975 2.196509 2.992453 3.293303 2.939090 14 H 1.070000 2.132527 3.480348 4.238175 3.851405 15 H 3.442231 3.073915 2.095894 1.046145 2.362639 16 H 4.163243 3.396401 2.077531 1.083155 2.660452 6 7 8 9 10 6 C 0.000000 7 H 4.184573 0.000000 8 H 3.763297 2.384027 0.000000 9 H 1.068793 5.117872 4.429360 0.000000 10 H 1.079646 4.147638 3.591256 1.852758 0.000000 11 H 2.073221 4.216739 4.886836 2.807831 2.395878 12 H 2.093296 4.440562 4.850470 2.360881 3.040272 13 H 2.411229 3.951935 3.009133 2.460402 3.110684 14 H 2.767056 4.263497 2.394413 2.854678 2.860574 15 H 3.305289 2.781783 4.029105 3.988235 3.921700 16 H 3.591943 2.374055 4.160257 4.553074 3.746233 11 12 13 14 15 11 H 0.000000 12 H 1.837518 0.000000 13 H 3.940595 2.893038 0.000000 14 H 4.666989 4.223547 1.827376 0.000000 15 H 2.832281 2.221501 3.174579 4.509918 0.000000 16 H 2.493377 3.132335 4.326897 5.117080 1.840092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510706 -1.565184 0.388188 2 6 0 -1.439400 -0.587878 -0.153804 3 6 0 -1.274631 0.854374 -0.155132 4 6 0 -0.186372 1.639780 0.208435 5 6 0 1.669846 0.489508 0.051496 6 6 0 1.418777 -0.807957 -0.380577 7 1 0 -2.132749 1.402628 -0.483692 8 1 0 -2.334743 -0.970081 -0.597854 9 1 0 1.997591 -1.560485 0.110335 10 1 0 1.160781 -0.937721 -1.420882 11 1 0 2.072437 1.140582 -0.652915 12 1 0 1.937028 0.585133 1.093399 13 1 0 -0.110321 -1.439603 1.373535 14 1 0 -0.672934 -2.567404 0.050344 15 1 0 0.036819 1.728161 1.226666 16 1 0 -0.018990 2.482937 -0.450575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0854580 3.5565170 2.0996305 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.4073261670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.700D+00 DiagD=T ESCF= 10.940294 Diff= 0.660D+01 RMSDP= 0.243D+00. It= 2 PL= 0.557D-01 DiagD=T ESCF= 5.195064 Diff=-0.575D+01 RMSDP= 0.643D-02. It= 3 PL= 0.152D-01 DiagD=F ESCF= 4.783165 Diff=-0.412D+00 RMSDP= 0.290D-02. It= 4 PL= 0.983D-03 DiagD=F ESCF= 4.726663 Diff=-0.565D-01 RMSDP= 0.675D-03. It= 5 PL= 0.561D-03 DiagD=F ESCF= 4.738892 Diff= 0.122D-01 RMSDP= 0.514D-03. 3-point extrapolation. It= 6 PL= 0.364D-03 DiagD=F ESCF= 4.737656 Diff=-0.124D-02 RMSDP= 0.908D-03. It= 7 PL= 0.118D-02 DiagD=F ESCF= 4.736064 Diff=-0.159D-02 RMSDP= 0.644D-03. It= 8 PL= 0.462D-03 DiagD=F ESCF= 4.738902 Diff= 0.284D-02 RMSDP= 0.510D-03. It= 9 PL= 0.315D-03 DiagD=F ESCF= 4.737692 Diff=-0.121D-02 RMSDP= 0.121D-02. It= 10 PL= 0.169D-03 DiagD=F ESCF= 4.733412 Diff=-0.428D-02 RMSDP= 0.173D-03. 4-point extrapolation. It= 11 PL= 0.120D-03 DiagD=F ESCF= 4.735752 Diff= 0.234D-02 RMSDP= 0.140D-03. It= 12 PL= 0.205D-03 DiagD=F ESCF= 4.735696 Diff=-0.555D-04 RMSDP= 0.658D-03. It= 13 PL= 0.519D-04 DiagD=F ESCF= 4.734297 Diff=-0.140D-02 RMSDP= 0.466D-04. It= 14 PL= 0.432D-04 DiagD=F ESCF= 4.735505 Diff= 0.121D-02 RMSDP= 0.359D-04. It= 15 PL= 0.288D-04 DiagD=F ESCF= 4.735499 Diff=-0.608D-05 RMSDP= 0.841D-04. It= 16 PL= 0.102D-04 DiagD=F ESCF= 4.735478 Diff=-0.211D-04 RMSDP= 0.127D-04. 4-point extrapolation. It= 17 PL= 0.666D-05 DiagD=F ESCF= 4.735489 Diff= 0.113D-04 RMSDP= 0.103D-04. It= 18 PL= 0.139D-04 DiagD=F ESCF= 4.735488 Diff=-0.900D-06 RMSDP= 0.437D-04. It= 19 PL= 0.307D-05 DiagD=F ESCF= 4.735482 Diff=-0.621D-05 RMSDP= 0.317D-05. It= 20 PL= 0.244D-05 DiagD=F ESCF= 4.735488 Diff= 0.577D-05 RMSDP= 0.245D-05. 3-point extrapolation. It= 21 PL= 0.164D-05 DiagD=F ESCF= 4.735487 Diff=-0.281D-07 RMSDP= 0.514D-05. It= 22 PL= 0.543D-05 DiagD=F ESCF= 4.735487 Diff=-0.216D-07 RMSDP= 0.289D-05. It= 23 PL= 0.192D-05 DiagD=F ESCF= 4.735488 Diff= 0.413D-07 RMSDP= 0.231D-05. It= 24 PL= 0.135D-05 DiagD=F ESCF= 4.735487 Diff=-0.249D-07 RMSDP= 0.683D-05. It= 25 PL= 0.614D-06 DiagD=F ESCF= 4.735487 Diff=-0.130D-06 RMSDP= 0.546D-06. 4-point extrapolation. It= 26 PL= 0.358D-06 DiagD=F ESCF= 4.735487 Diff= 0.859D-07 RMSDP= 0.447D-06. It= 27 PL= 0.560D-06 DiagD=F ESCF= 4.735487 Diff= 0.281D-08 RMSDP= 0.232D-05. It= 28 PL= 0.238D-06 DiagD=F ESCF= 4.735487 Diff=-0.192D-07 RMSDP= 0.170D-06. It= 29 PL= 0.163D-06 DiagD=F ESCF= 4.735487 Diff= 0.139D-07 RMSDP= 0.128D-06. It= 30 PL= 0.116D-06 DiagD=F ESCF= 4.735487 Diff=-0.790D-10 RMSDP= 0.245D-06. It= 31 PL= 0.399D-07 DiagD=F ESCF= 4.735487 Diff=-0.177D-09 RMSDP= 0.553D-07. Energy= 0.174029366914 NIter= 32. Dipole moment= 0.156177 -0.007192 0.068976 ********************************************************************** 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 -- -1.31430 -1.18697 -1.11560 -0.89165 -0.81661 Alpha occ. eigenvalues -- -0.68890 -0.59926 -0.58231 -0.53083 -0.51698 Alpha occ. eigenvalues -- -0.50366 -0.48188 -0.46774 -0.44905 -0.39565 Alpha occ. eigenvalues -- -0.31780 -0.30107 Alpha virt. eigenvalues -- 0.00596 0.02068 0.08468 0.16132 0.16684 Alpha virt. eigenvalues -- 0.16825 0.17464 0.17910 0.18251 0.18856 Alpha virt. eigenvalues -- 0.19114 0.19296 0.20118 0.20558 0.20914 Alpha virt. eigenvalues -- 0.21529 0.22063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175213 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153495 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167271 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.204500 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.199788 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 0.887812 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.881484 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.893253 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.896382 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.887953 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904854 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 0.886926 0.000000 0.000000 0.000000 14 H 0.000000 0.900117 0.000000 0.000000 15 H 0.000000 0.000000 0.883888 0.000000 16 H 0.000000 0.000000 0.000000 0.900717 Mulliken atomic charges: 1 1 C -0.175213 2 C -0.153495 3 C -0.176348 4 C -0.167271 5 C -0.204500 6 C -0.199788 7 H 0.112188 8 H 0.118516 9 H 0.106747 10 H 0.103618 11 H 0.112047 12 H 0.095146 13 H 0.113074 14 H 0.099883 15 H 0.116112 16 H 0.099283 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037744 2 C -0.034979 3 C -0.064160 4 C 0.048124 5 C 0.002694 6 C 0.010577 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 Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.075148348 -0.039803608 0.004137974 2 6 0.021380039 -0.079802935 -0.036624545 3 6 0.064480161 0.075770481 0.026612404 4 6 0.023876508 0.009308785 0.035111032 5 6 -0.014182639 0.037740197 -0.026806023 6 6 -0.015182077 0.025666314 -0.009208787 7 1 -0.027477446 0.005864947 0.011410253 8 1 -0.011388641 0.014728500 0.009896369 9 1 0.021665657 0.016523287 -0.001188147 10 1 -0.002591674 0.006688746 0.013956919 11 1 -0.029507094 -0.033684780 0.014389061 12 1 0.005306355 -0.010694719 -0.013145422 13 1 0.009014974 -0.009700480 -0.012153764 14 1 0.011801646 0.009848834 0.014179255 15 1 0.025474655 -0.014168936 -0.029393832 16 1 -0.007522076 -0.014284633 -0.001172747 ------------------------------------------------------------------- Cartesian Forces: Max 0.079802935 RMS 0.028448964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082154551 RMS 0.014124896 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 --- 0.02418 0.01378 0.01665 0.01761 0.02173 Eigenvalues --- 0.01070 0.02639 0.02820 0.02935 0.03762 Eigenvalues --- 0.03990 0.04033 0.04318 0.05125 0.05155 Eigenvalues --- 0.05912 0.06533 0.07252 0.07507 0.07769 Eigenvalues --- 0.08136 0.08465 0.08614 0.09762 0.10330 Eigenvalues --- 0.16000 0.16000 0.19173 0.30855 0.31720 Eigenvalues --- 0.31919 0.33365 0.34059 0.35212 0.35828 Eigenvalues --- 0.36851 0.37230 0.37230 0.37230 0.38491 Eigenvalues --- 0.39431 0.415961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03192 0.24053 0.13589 0.13073 -0.00042 R6 R7 R8 R9 R10 1 0.00000 0.03532 0.00000 0.04316 -0.03204 R11 R12 R13 R14 R15 1 0.00000 -0.05727 0.23085 0.13584 0.13425 R16 R17 R18 R19 R20 1 0.00189 0.00065 -0.03110 0.00019 0.00112 R21 R22 R23 R24 R25 1 0.08507 0.09505 0.19429 0.00041 0.00131 R26 R27 A1 A2 A3 1 0.09826 -0.07862 0.01817 0.01709 0.01770 A4 A5 A6 A7 A8 1 0.00191 -0.00094 -0.00097 0.00017 -0.00012 A9 A10 A11 A12 A13 1 -0.00009 0.01774 0.02312 0.01410 0.01498 A14 A15 A16 A17 A18 1 0.02285 0.01538 0.01876 0.01819 0.01902 A19 A20 A21 A22 A23 1 -0.02584 -0.06319 -0.00631 -0.02376 -0.06170 A24 A25 A26 A27 A28 1 -0.01106 -0.00976 -0.04229 -0.04284 0.00162 A29 A30 D1 D2 D3 1 -0.04665 -0.04968 -0.15800 -0.15640 -0.05661 D4 D5 D6 D7 D8 1 -0.05501 -0.02464 -0.02003 -0.02624 -0.02163 D9 D10 D11 D12 D13 1 0.24501 0.14883 0.24040 0.14422 0.20741 D14 D15 D16 D17 D18 1 0.11017 0.11085 0.01361 -0.07227 -0.07067 D19 D20 D21 D22 D23 1 0.00603 0.00454 0.01072 0.00215 0.00066 D24 D25 D26 D27 D28 1 0.00684 0.00863 0.00715 0.01333 0.16414 D29 D30 D31 D32 D33 1 0.15953 -0.17340 -0.17940 -0.17448 -0.18114 D34 D35 D36 D37 D38 1 -0.18714 -0.18223 -0.18203 -0.18803 -0.18311 D39 D40 D41 D42 D43 1 0.11110 0.15718 0.05994 0.16133 0.06477 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03192 -0.03192 -0.00458 0.02418 2 R2 -0.24053 0.24053 0.00168 0.01378 3 R3 -0.13589 0.13589 -0.00073 0.01665 4 R4 -0.13073 0.13073 -0.00215 0.01761 5 R5 0.00042 -0.00042 -0.01048 0.02173 6 R6 0.00000 0.00000 -0.00188 0.01070 7 R7 -0.03532 0.03532 -0.00335 0.02639 8 R8 0.00000 0.00000 0.00073 0.02820 9 R9 -0.04316 0.04316 -0.00210 0.02935 10 R10 0.03204 -0.03204 -0.00001 0.03762 11 R11 0.00000 0.00000 0.00049 0.03990 12 R12 0.05727 -0.05727 -0.00550 0.04033 13 R13 -0.23085 0.23085 -0.00275 0.04318 14 R14 -0.13584 0.13584 -0.00025 0.05125 15 R15 -0.13425 0.13425 0.00548 0.05155 16 R16 -0.00189 0.00189 0.00515 0.05912 17 R17 -0.00065 0.00065 0.00382 0.06533 18 R18 0.03110 -0.03110 0.00031 0.07252 19 R19 -0.00019 0.00019 0.00065 0.07507 20 R20 -0.00112 0.00112 0.00074 0.07769 21 R21 -0.08507 0.08507 -0.00182 0.08136 22 R22 -0.09505 0.09505 0.00361 0.08465 23 R23 -0.19429 0.19429 -0.00143 0.08614 24 R24 -0.00041 0.00041 -0.00578 0.09762 25 R25 -0.00131 0.00131 0.00833 0.10330 26 R26 -0.09826 0.09826 -0.00254 0.16000 27 R27 0.07862 -0.07862 -0.00101 0.16000 28 A1 -0.01817 0.01817 -0.00559 0.19173 29 A2 -0.01709 0.01709 -0.00771 0.30855 30 A3 -0.01770 0.01770 -0.01613 0.31720 31 A4 -0.00191 0.00191 -0.01903 0.31919 32 A5 0.00094 -0.00094 0.01056 0.33365 33 A6 0.00097 -0.00097 0.02622 0.34059 34 A7 -0.00017 0.00017 0.04099 0.35212 35 A8 0.00012 -0.00012 0.01193 0.35828 36 A9 0.00009 -0.00009 -0.02416 0.36851 37 A10 -0.01774 0.01774 0.01012 0.37230 38 A11 -0.02312 0.02312 0.01317 0.37230 39 A12 -0.01410 0.01410 0.00976 0.37230 40 A13 -0.01498 0.01498 -0.01485 0.38491 41 A14 -0.02285 0.02285 0.00923 0.39431 42 A15 -0.01538 0.01538 -0.00338 0.41596 43 A16 -0.01876 0.01876 0.000001000.00000 44 A17 -0.01819 0.01819 0.000001000.00000 45 A18 -0.01902 0.01902 0.000001000.00000 46 A19 0.02584 -0.02584 0.000001000.00000 47 A20 0.06319 -0.06319 0.000001000.00000 48 A21 0.00631 -0.00631 0.000001000.00000 49 A22 0.02376 -0.02376 0.000001000.00000 50 A23 0.06170 -0.06170 0.000001000.00000 51 A24 0.01106 -0.01106 0.000001000.00000 52 A25 0.00976 -0.00976 0.000001000.00000 53 A26 0.04229 -0.04229 0.000001000.00000 54 A27 0.04284 -0.04284 0.000001000.00000 55 A28 -0.00162 0.00162 0.000001000.00000 56 A29 0.04665 -0.04665 0.000001000.00000 57 A30 0.04968 -0.04968 0.000001000.00000 58 D1 0.15800 -0.15800 0.000001000.00000 59 D2 0.15640 -0.15640 0.000001000.00000 60 D3 0.05661 -0.05661 0.000001000.00000 61 D4 0.05501 -0.05501 0.000001000.00000 62 D5 0.02464 -0.02464 0.000001000.00000 63 D6 0.02003 -0.02003 0.000001000.00000 64 D7 0.02624 -0.02624 0.000001000.00000 65 D8 0.02163 -0.02163 0.000001000.00000 66 D9 -0.24501 0.24501 0.000001000.00000 67 D10 -0.14883 0.14883 0.000001000.00000 68 D11 -0.24040 0.24040 0.000001000.00000 69 D12 -0.14422 0.14422 0.000001000.00000 70 D13 -0.20741 0.20741 0.000001000.00000 71 D14 -0.11017 0.11017 0.000001000.00000 72 D15 -0.11085 0.11085 0.000001000.00000 73 D16 -0.01361 0.01361 0.000001000.00000 74 D17 0.07227 -0.07227 0.000001000.00000 75 D18 0.07067 -0.07067 0.000001000.00000 76 D19 -0.00603 0.00603 0.000001000.00000 77 D20 -0.00454 0.00454 0.000001000.00000 78 D21 -0.01072 0.01072 0.000001000.00000 79 D22 -0.00215 0.00215 0.000001000.00000 80 D23 -0.00066 0.00066 0.000001000.00000 81 D24 -0.00684 0.00684 0.000001000.00000 82 D25 -0.00863 0.00863 0.000001000.00000 83 D26 -0.00715 0.00715 0.000001000.00000 84 D27 -0.01333 0.01333 0.000001000.00000 85 D28 -0.16414 0.16414 0.000001000.00000 86 D29 -0.15953 0.15953 0.000001000.00000 87 D30 0.17340 -0.17340 0.000001000.00000 88 D31 0.17940 -0.17940 0.000001000.00000 89 D32 0.17448 -0.17448 0.000001000.00000 90 D33 0.18114 -0.18114 0.000001000.00000 91 D34 0.18714 -0.18714 0.000001000.00000 92 D35 0.18223 -0.18223 0.000001000.00000 93 D36 0.18203 -0.18203 0.000001000.00000 94 D37 0.18803 -0.18803 0.000001000.00000 95 D38 0.18311 -0.18311 0.000001000.00000 96 D39 -0.11110 0.11110 0.000001000.00000 97 D40 -0.15718 0.15718 0.000001000.00000 98 D41 -0.05994 0.05994 0.000001000.00000 99 D42 -0.16133 0.16133 0.000001000.00000 100 D43 -0.06477 0.06477 0.000001000.00000 RFO step: Lambda0=2.501914155D-02 Lambda=-1.86474509D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.055 Iteration 1 RMS(Cart)= 0.02582158 RMS(Int)= 0.00059194 Iteration 2 RMS(Cart)= 0.00046769 RMS(Int)= 0.00017025 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74587 -0.04760 0.00000 -0.01344 -0.01348 2.73239 R2 4.17766 -0.01988 0.00000 0.06611 0.06614 4.24380 R3 4.76900 -0.00225 0.00000 0.03519 0.03516 4.80416 R4 4.80315 -0.00136 0.00000 0.03618 0.03620 4.83935 R5 2.02385 0.01827 0.00000 0.00122 0.00122 2.02506 R6 2.02201 0.01954 0.00000 0.00137 0.00137 2.02337 R7 2.74319 -0.08215 0.00000 0.00443 0.00442 2.74761 R8 2.02201 0.02024 0.00000 0.00142 0.00142 2.02342 R9 5.50583 -0.01317 0.00000 0.00932 0.00953 5.51535 R10 2.62757 0.01246 0.00000 -0.00858 -0.00823 2.61934 R11 2.02201 0.02632 0.00000 0.00184 0.00184 2.02385 R12 6.41744 0.01172 0.00000 -0.01927 -0.01986 6.39758 R13 4.13729 -0.02275 0.00000 0.06419 0.06415 4.20144 R14 4.66473 -0.00307 0.00000 0.03727 0.03755 4.70229 R15 4.78226 -0.00821 0.00000 0.03660 0.03672 4.81898 R16 1.97693 0.04017 0.00000 0.00331 0.00344 1.98036 R17 2.04687 0.01930 0.00000 0.00145 0.00137 2.04824 R18 2.62742 0.01961 0.00000 -0.00794 -0.00763 2.61979 R19 1.96583 0.04057 0.00000 0.00315 0.00332 1.96916 R20 2.04064 0.02019 0.00000 0.00166 0.00161 2.04224 R21 5.55407 -0.01340 0.00000 0.02058 0.02065 5.57473 R22 4.46474 -0.00440 0.00000 0.02619 0.02642 4.49116 R23 5.02752 -0.00875 0.00000 0.05379 0.05391 5.08144 R24 2.01973 0.02424 0.00000 0.00199 0.00200 2.02173 R25 2.04023 0.01812 0.00000 0.00164 0.00159 2.04182 R26 4.55656 0.00187 0.00000 0.02750 0.02749 4.58406 R27 6.24609 0.00432 0.00000 -0.02497 -0.02547 6.22062 A1 2.09816 0.00136 0.00000 0.00562 0.00532 2.10348 A2 1.99908 0.00028 0.00000 0.00524 0.00525 2.00433 A3 2.04543 -0.00242 0.00000 0.00501 0.00485 2.05027 A4 2.20935 0.00823 0.00000 0.00037 0.00002 2.20937 A5 2.03684 -0.00245 0.00000 0.00007 0.00025 2.03709 A6 2.03699 -0.00578 0.00000 -0.00045 -0.00027 2.03672 A7 2.27812 0.00333 0.00000 -0.00085 -0.00142 2.27671 A8 2.00240 -0.00516 0.00000 -0.00011 0.00017 2.00257 A9 2.00264 0.00183 0.00000 0.00097 0.00125 2.00389 A10 2.05918 0.00090 0.00000 0.00646 0.00628 2.06546 A11 1.98402 0.00262 0.00000 0.00679 0.00681 1.99083 A12 2.08685 -0.00326 0.00000 0.00304 0.00278 2.08963 A13 2.03030 0.00482 0.00000 0.00584 0.00575 2.03605 A14 2.01214 0.00353 0.00000 0.00694 0.00689 2.01903 A15 2.09689 -0.00393 0.00000 0.00335 0.00303 2.09993 A16 2.00040 0.00541 0.00000 0.00644 0.00645 2.00685 A17 2.04289 0.00300 0.00000 0.00624 0.00608 2.04897 A18 2.07987 -0.00632 0.00000 0.00446 0.00421 2.08407 A19 1.76985 0.00732 0.00000 -0.00685 -0.00683 1.76301 A20 1.52426 0.00667 0.00000 -0.01739 -0.01735 1.50692 A21 1.92128 -0.01259 0.00000 -0.00432 -0.00436 1.91692 A22 1.92630 -0.00184 0.00000 -0.00710 -0.00742 1.91887 A23 1.50402 0.00039 0.00000 -0.01787 -0.01766 1.48636 A24 1.80735 0.00035 0.00000 -0.00368 -0.00357 1.80377 A25 1.93849 -0.00930 0.00000 -0.00338 -0.00370 1.93479 A26 1.61864 -0.00072 0.00000 -0.01288 -0.01268 1.60596 A27 1.66502 0.00121 0.00000 -0.01272 -0.01257 1.65245 A28 1.94892 -0.01128 0.00000 -0.00082 -0.00096 1.94796 A29 1.64263 0.00225 0.00000 -0.01456 -0.01454 1.62809 A30 1.65624 0.00430 0.00000 -0.01387 -0.01381 1.64243 D1 0.84978 0.00472 0.00000 -0.04668 -0.04682 0.80297 D2 -2.29314 0.00136 0.00000 -0.04865 -0.04876 -2.34190 D3 -2.85182 0.00251 0.00000 -0.01640 -0.01642 -2.86824 D4 0.28844 -0.00085 0.00000 -0.01837 -0.01837 0.27008 D5 0.13034 -0.00335 0.00000 -0.00854 -0.00857 0.12176 D6 -3.00366 -0.00381 0.00000 -0.00961 -0.00969 -3.01335 D7 -3.00992 0.00001 0.00000 -0.00657 -0.00663 -3.01655 D8 0.13926 -0.00046 0.00000 -0.00764 -0.00775 0.13151 D9 -1.27195 0.00696 0.00000 0.07461 0.07456 -1.19740 D10 2.43744 0.00761 0.00000 0.04651 0.04632 2.48376 D11 1.86205 0.00741 0.00000 0.07568 0.07567 1.93772 D12 -0.71175 0.00805 0.00000 0.04758 0.04743 -0.66432 D13 2.02483 0.01131 0.00000 0.06354 0.06358 2.08841 D14 -0.53563 0.01008 0.00000 0.03424 0.03409 -0.50155 D15 -0.56848 0.00501 0.00000 0.03471 0.03466 -0.53382 D16 -3.12894 0.00378 0.00000 0.00540 0.00516 -3.12378 D17 -0.78362 -0.00785 0.00000 -0.02338 -0.02346 -0.80708 D18 2.35664 -0.01120 0.00000 -0.02535 -0.02541 2.33123 D19 1.02960 0.00187 0.00000 0.00330 0.00315 1.03274 D20 3.09867 0.00565 0.00000 0.00310 0.00297 3.10165 D21 -1.09406 0.00014 0.00000 0.00375 0.00372 -1.09035 D22 -1.07006 -0.00137 0.00000 0.00159 0.00149 -1.06857 D23 0.99901 0.00242 0.00000 0.00138 0.00132 1.00033 D24 3.08946 -0.00310 0.00000 0.00203 0.00206 3.09152 D25 -3.13026 0.00042 0.00000 0.00360 0.00348 -3.12677 D26 -1.06118 0.00421 0.00000 0.00339 0.00331 -1.05787 D27 1.02926 -0.00131 0.00000 0.00404 0.00406 1.03332 D28 0.41577 0.00676 0.00000 0.05164 0.05154 0.46732 D29 -2.73341 0.00721 0.00000 0.05270 0.05266 -2.68075 D30 -0.00013 0.00126 0.00000 -0.05365 -0.05366 -0.05379 D31 2.08765 0.00370 0.00000 -0.05417 -0.05418 2.03347 D32 -2.09013 -0.00023 0.00000 -0.05398 -0.05400 -2.14413 D33 2.06766 0.00215 0.00000 -0.05450 -0.05442 2.01324 D34 -2.12775 0.00459 0.00000 -0.05502 -0.05494 -2.18269 D35 -0.02235 0.00066 0.00000 -0.05483 -0.05476 -0.07710 D36 -2.12966 -0.00110 0.00000 -0.05586 -0.05582 -2.18548 D37 -0.04188 0.00134 0.00000 -0.05638 -0.05635 -0.09823 D38 2.06352 -0.00259 0.00000 -0.05619 -0.05616 2.00736 D39 -0.59614 0.00636 0.00000 0.03383 0.03378 -0.56237 D40 -2.43715 0.00728 0.00000 0.04867 0.04869 -2.38846 D41 1.28557 0.00605 0.00000 0.01937 0.01919 1.30477 D42 -2.41735 0.01038 0.00000 0.04870 0.04867 -2.36868 D43 1.27253 0.00408 0.00000 0.01986 0.01975 1.29227 Item Value Threshold Converged? Maximum Force 0.082155 0.000450 NO RMS Force 0.014125 0.000300 NO Maximum Displacement 0.121379 0.001800 NO RMS Displacement 0.025899 0.001200 NO Predicted change in Energy= 3.718825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227849 1.926243 1.364557 2 6 0 -1.671101 1.916017 1.277378 3 6 0 -2.505681 0.804618 0.850413 4 6 0 -2.173396 -0.508867 0.557838 5 6 0 -0.347605 -1.097575 1.681677 6 6 0 0.152887 -0.026658 2.405948 7 1 0 -3.544298 1.040982 0.739082 8 1 0 -2.176729 2.817089 1.558297 9 1 0 1.215743 0.088708 2.365826 10 1 0 -0.378315 0.258914 3.302454 11 1 0 -0.867749 -1.823150 2.219101 12 1 0 0.214574 -1.370254 0.799901 13 1 0 0.368499 1.536868 0.563857 14 1 0 0.182320 2.730727 1.939898 15 1 0 -1.599654 -0.697983 -0.298481 16 1 0 -2.911124 -1.234010 0.881443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445918 0.000000 3 C 2.590541 1.453971 0.000000 4 C 3.219582 2.578778 1.386094 0.000000 5 C 3.042759 3.316148 2.994433 2.223309 0.000000 6 C 2.245724 2.893888 3.190406 3.009921 1.386335 7 H 3.489088 2.136426 1.070975 2.077078 3.959893 8 H 2.151574 1.070750 2.158552 3.473170 4.322674 9 H 2.542250 3.585756 4.081421 3.887438 2.078313 10 H 2.560873 2.918599 3.291806 3.368192 2.113747 11 H 3.898418 3.938728 3.385453 2.488342 1.042033 12 H 3.373643 3.818813 3.483161 2.550095 1.080707 13 H 1.071618 2.193817 2.979801 3.262866 2.950020 14 H 1.070724 2.130224 3.481698 4.237269 3.873422 15 H 3.396190 3.053102 2.097296 1.047963 2.376621 16 H 4.173795 3.408385 2.078786 1.083880 2.688981 6 7 8 9 10 6 C 0.000000 7 H 4.193742 0.000000 8 H 3.772601 2.386612 0.000000 9 H 1.069851 5.119678 4.427757 0.000000 10 H 1.080486 4.148006 3.580591 1.856680 0.000000 11 H 2.074606 4.190181 4.866405 2.831548 2.397538 12 H 2.094861 4.466193 4.881325 2.362843 3.044417 13 H 2.425778 3.947985 3.017625 2.462129 3.113006 14 H 2.796648 4.264373 2.391273 2.868735 2.877625 15 H 3.291810 2.807521 4.017010 3.955234 3.920977 16 H 3.629046 2.365747 4.172393 4.580830 3.808574 11 12 13 14 15 11 H 0.000000 12 H 1.841376 0.000000 13 H 3.944345 2.920747 0.000000 14 H 4.681708 4.256604 1.831243 0.000000 15 H 2.853052 2.224819 3.100292 4.465627 0.000000 16 H 2.512329 3.129729 4.305177 5.138955 1.843773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525268 -1.561416 0.402228 2 6 0 -1.438118 -0.594381 -0.165422 3 6 0 -1.278505 0.850801 -0.167640 4 6 0 -0.209115 1.637967 0.229888 5 6 0 1.687695 0.494509 0.035685 6 6 0 1.440242 -0.805380 -0.377811 7 1 0 -2.126725 1.394837 -0.530316 8 1 0 -2.319513 -0.981712 -0.634061 9 1 0 2.002850 -1.557388 0.134573 10 1 0 1.174909 -0.955382 -1.414415 11 1 0 2.053599 1.152587 -0.684648 12 1 0 1.967319 0.610777 1.073096 13 1 0 -0.115432 -1.413560 1.381278 14 1 0 -0.680540 -2.570289 0.078942 15 1 0 0.024796 1.680798 1.250515 16 1 0 -0.042845 2.506731 -0.396531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0786016 3.5012490 2.0855225 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.1355010083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.698D+00 DiagD=T ESCF= 10.593090 Diff= 0.626D+01 RMSDP= 0.243D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 5.116485 Diff=-0.548D+01 RMSDP= 0.614D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 4.734672 Diff=-0.382D+00 RMSDP= 0.307D-02. It= 4 PL= 0.161D-02 DiagD=F ESCF= 4.675151 Diff=-0.595D-01 RMSDP= 0.973D-03. It= 5 PL= 0.916D-03 DiagD=F ESCF= 4.685738 Diff= 0.106D-01 RMSDP= 0.770D-03. 3-point extrapolation. It= 6 PL= 0.568D-03 DiagD=F ESCF= 4.682968 Diff=-0.277D-02 RMSDP= 0.130D-02. It= 7 PL= 0.182D-02 DiagD=F ESCF= 4.678618 Diff=-0.435D-02 RMSDP= 0.984D-03. It= 8 PL= 0.726D-03 DiagD=F ESCF= 4.686226 Diff= 0.761D-02 RMSDP= 0.792D-03. It= 9 PL= 0.491D-03 DiagD=F ESCF= 4.683315 Diff=-0.291D-02 RMSDP= 0.175D-02. It= 10 PL= 0.217D-03 DiagD=F ESCF= 4.674084 Diff=-0.923D-02 RMSDP= 0.304D-03. 4-point extrapolation. It= 11 PL= 0.158D-03 DiagD=F ESCF= 4.678666 Diff= 0.458D-02 RMSDP= 0.244D-03. It= 12 PL= 0.235D-03 DiagD=F ESCF= 4.678597 Diff=-0.691D-04 RMSDP= 0.125D-02. It= 13 PL= 0.809D-04 DiagD=F ESCF= 4.673875 Diff=-0.472D-02 RMSDP= 0.858D-04. It= 14 PL= 0.631D-04 DiagD=F ESCF= 4.677942 Diff= 0.407D-02 RMSDP= 0.700D-04. It= 15 PL= 0.425D-04 DiagD=F ESCF= 4.677920 Diff=-0.227D-04 RMSDP= 0.165D-03. 3-point extrapolation. It= 16 PL= 0.184D-04 DiagD=F ESCF= 4.677839 Diff=-0.806D-04 RMSDP= 0.243D-04. It= 17 PL= 0.145D-04 DiagD=F ESCF= 4.677890 Diff= 0.510D-04 RMSDP= 0.186D-04. It= 18 PL= 0.878D-05 DiagD=F ESCF= 4.677881 Diff=-0.933D-05 RMSDP= 0.428D-04. It= 19 PL= 0.503D-05 DiagD=F ESCF= 4.677875 Diff=-0.543D-05 RMSDP= 0.674D-05. 4-point extrapolation. It= 20 PL= 0.298D-05 DiagD=F ESCF= 4.677878 Diff= 0.284D-05 RMSDP= 0.539D-05. It= 21 PL= 0.386D-05 DiagD=F ESCF= 4.677878 Diff= 0.148D-06 RMSDP= 0.396D-04. It= 22 PL= 0.209D-05 DiagD=F ESCF= 4.677874 Diff=-0.421D-05 RMSDP= 0.380D-05. It= 23 PL= 0.239D-05 DiagD=F ESCF= 4.677878 Diff= 0.381D-05 RMSDP= 0.311D-05. 3-point extrapolation. It= 24 PL= 0.161D-05 DiagD=F ESCF= 4.677878 Diff=-0.449D-07 RMSDP= 0.967D-05. It= 25 PL= 0.699D-05 DiagD=F ESCF= 4.677878 Diff=-0.141D-07 RMSDP= 0.339D-05. It= 26 PL= 0.181D-05 DiagD=F ESCF= 4.677878 Diff= 0.303D-07 RMSDP= 0.274D-05. It= 27 PL= 0.135D-05 DiagD=F ESCF= 4.677878 Diff=-0.348D-07 RMSDP= 0.989D-05. 3-point extrapolation. It= 28 PL= 0.196D-06 DiagD=F ESCF= 4.677878 Diff=-0.259D-06 RMSDP= 0.299D-06. It= 29 PL= 0.162D-06 DiagD=F ESCF= 4.677878 Diff= 0.201D-06 RMSDP= 0.230D-06. It= 30 PL= 0.939D-07 DiagD=F ESCF= 4.677878 Diff=-0.632D-08 RMSDP= 0.437D-06. It= 31 PL= 0.822D-07 DiagD=F ESCF= 4.677878 Diff=-0.605D-09 RMSDP= 0.101D-06. 4-point extrapolation. It= 32 PL= 0.568D-07 DiagD=F ESCF= 4.677878 Diff= 0.242D-09 RMSDP= 0.801D-07. Energy= 0.171912211334 NIter= 33. Dipole moment= 0.151389 -0.012166 0.076145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.084420378 -0.026784220 -0.001894009 2 6 0.035470216 -0.070257918 -0.035108017 3 6 0.059345972 0.058990637 0.020685314 4 6 0.008352582 0.019799144 0.027887689 5 6 0.003739582 0.039948421 -0.013888734 6 6 -0.016070200 0.003685251 -0.008698346 7 1 -0.026738455 0.005193385 0.013924051 8 1 -0.011560065 0.013441091 0.011642321 9 1 0.019604667 0.018941037 -0.003510558 10 1 -0.002068674 0.007378824 0.012506432 11 1 -0.032598480 -0.029919171 0.011805780 12 1 0.004078649 -0.010509159 -0.012309800 13 1 0.009129065 -0.012136673 -0.009268197 14 1 0.011907624 0.009747117 0.013092697 15 1 0.028880540 -0.013821203 -0.024240073 16 1 -0.007052646 -0.013696563 -0.002626549 ------------------------------------------------------------------- Cartesian Forces: Max 0.084420378 RMS 0.026381742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070505545 RMS 0.013135554 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 --- -0.03531 0.01068 0.01317 0.01569 0.01761 Eigenvalues --- 0.02199 0.02636 0.02804 0.02915 0.03586 Eigenvalues --- 0.03786 0.04019 0.04187 0.04986 0.05072 Eigenvalues --- 0.05811 0.06505 0.07234 0.07564 0.07729 Eigenvalues --- 0.08027 0.08422 0.08596 0.09714 0.10356 Eigenvalues --- 0.15994 0.16000 0.19166 0.30242 0.31816 Eigenvalues --- 0.31941 0.33515 0.34157 0.35039 0.35616 Eigenvalues --- 0.36246 0.37230 0.37230 0.37231 0.38663 Eigenvalues --- 0.39456 0.416161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03202 0.24087 0.13587 0.13092 -0.00046 R6 R7 R8 R9 R10 1 -0.00003 0.03540 -0.00003 0.04463 -0.02986 R11 R12 R13 R14 R15 1 -0.00004 -0.06094 0.23064 0.13772 0.13506 R16 R17 R18 R19 R20 1 0.00252 0.00014 -0.02928 0.00126 0.00068 R21 R22 R23 R24 R25 1 0.08555 0.09652 0.19518 0.00042 0.00090 R26 R27 A1 A2 A3 1 0.09838 -0.08169 0.01610 0.01720 0.01670 A4 A5 A6 A7 A8 1 -0.00038 0.00019 0.00019 -0.00361 0.00179 A9 A10 A11 A12 A13 1 0.00179 0.01656 0.02316 0.01242 0.01439 A14 A15 A16 A17 A18 1 0.02252 0.01335 0.01887 0.01721 0.01733 A19 A20 A21 A22 A23 1 -0.02568 -0.06288 -0.00663 -0.02576 -0.06044 A24 A25 A26 A27 A28 1 -0.01036 -0.01176 -0.04113 -0.04189 0.00063 A29 A30 D1 D2 D3 1 -0.04650 -0.04928 -0.15896 -0.15712 -0.05682 D4 D5 D6 D7 D8 1 -0.05498 -0.02489 -0.02051 -0.02673 -0.02235 D9 D10 D11 D12 D13 1 0.24460 0.14756 0.24021 0.14318 0.20766 D14 D15 D16 D17 D18 1 0.10912 0.11053 0.01199 -0.07286 -0.07102 D19 D20 D21 D22 D23 1 0.00498 0.00372 0.01054 0.00143 0.00017 D24 D25 D26 D27 D28 1 0.00698 0.00789 0.00663 0.01344 0.16353 D29 D30 D31 D32 D33 1 0.15914 -0.17358 -0.17960 -0.17467 -0.18063 D34 D35 D36 D37 D38 1 -0.18665 -0.18172 -0.18181 -0.18784 -0.18290 D39 D40 D41 D42 D43 1 0.11073 0.15727 0.05873 0.16112 0.06399 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03202 -0.03202 0.00547 -0.03531 2 R2 -0.24087 0.24087 0.00209 0.01068 3 R3 -0.13587 0.13587 0.00214 0.01317 4 R4 -0.13092 0.13092 -0.00043 0.01569 5 R5 0.00046 -0.00046 -0.00151 0.01761 6 R6 0.00003 -0.00003 -0.00903 0.02199 7 R7 -0.03540 0.03540 -0.00313 0.02636 8 R8 0.00003 -0.00003 0.00108 0.02804 9 R9 -0.04463 0.04463 -0.00215 0.02915 10 R10 0.02986 -0.02986 0.00095 0.03586 11 R11 0.00004 -0.00004 0.00076 0.03786 12 R12 0.06094 -0.06094 -0.00466 0.04019 13 R13 -0.23064 0.23064 -0.00245 0.04187 14 R14 -0.13772 0.13772 0.00342 0.04986 15 R15 -0.13506 0.13506 0.00127 0.05072 16 R16 -0.00252 0.00252 -0.00279 0.05811 17 R17 -0.00014 0.00014 0.00476 0.06505 18 R18 0.02928 -0.02928 -0.00002 0.07234 19 R19 -0.00126 0.00126 0.00083 0.07564 20 R20 -0.00068 0.00068 0.00142 0.07729 21 R21 -0.08555 0.08555 -0.00462 0.08027 22 R22 -0.09652 0.09652 0.00343 0.08422 23 R23 -0.19518 0.19518 -0.00136 0.08596 24 R24 -0.00042 0.00042 -0.00495 0.09714 25 R25 -0.00090 0.00090 0.00786 0.10356 26 R26 -0.09838 0.09838 0.00300 0.15994 27 R27 0.08169 -0.08169 0.00062 0.16000 28 A1 -0.01610 0.01610 -0.00475 0.19166 29 A2 -0.01720 0.01720 -0.00977 0.30242 30 A3 -0.01670 0.01670 -0.00671 0.31816 31 A4 0.00038 -0.00038 -0.01998 0.31941 32 A5 -0.00019 0.00019 0.01117 0.33515 33 A6 -0.00019 0.00019 0.03167 0.34157 34 A7 0.00361 -0.00361 -0.03902 0.35039 35 A8 -0.00179 0.00179 -0.00710 0.35616 36 A9 -0.00179 0.00179 -0.00162 0.36246 37 A10 -0.01656 0.01656 0.00113 0.37230 38 A11 -0.02316 0.02316 0.00000 0.37230 39 A12 -0.01242 0.01242 0.01930 0.37231 40 A13 -0.01439 0.01439 -0.01081 0.38663 41 A14 -0.02252 0.02252 0.01378 0.39456 42 A15 -0.01335 0.01335 -0.00669 0.41616 43 A16 -0.01887 0.01887 0.000001000.00000 44 A17 -0.01721 0.01721 0.000001000.00000 45 A18 -0.01733 0.01733 0.000001000.00000 46 A19 0.02568 -0.02568 0.000001000.00000 47 A20 0.06288 -0.06288 0.000001000.00000 48 A21 0.00663 -0.00663 0.000001000.00000 49 A22 0.02576 -0.02576 0.000001000.00000 50 A23 0.06044 -0.06044 0.000001000.00000 51 A24 0.01036 -0.01036 0.000001000.00000 52 A25 0.01176 -0.01176 0.000001000.00000 53 A26 0.04113 -0.04113 0.000001000.00000 54 A27 0.04189 -0.04189 0.000001000.00000 55 A28 -0.00063 0.00063 0.000001000.00000 56 A29 0.04650 -0.04650 0.000001000.00000 57 A30 0.04928 -0.04928 0.000001000.00000 58 D1 0.15896 -0.15896 0.000001000.00000 59 D2 0.15712 -0.15712 0.000001000.00000 60 D3 0.05682 -0.05682 0.000001000.00000 61 D4 0.05498 -0.05498 0.000001000.00000 62 D5 0.02489 -0.02489 0.000001000.00000 63 D6 0.02051 -0.02051 0.000001000.00000 64 D7 0.02673 -0.02673 0.000001000.00000 65 D8 0.02235 -0.02235 0.000001000.00000 66 D9 -0.24460 0.24460 0.000001000.00000 67 D10 -0.14756 0.14756 0.000001000.00000 68 D11 -0.24021 0.24021 0.000001000.00000 69 D12 -0.14318 0.14318 0.000001000.00000 70 D13 -0.20766 0.20766 0.000001000.00000 71 D14 -0.10912 0.10912 0.000001000.00000 72 D15 -0.11053 0.11053 0.000001000.00000 73 D16 -0.01199 0.01199 0.000001000.00000 74 D17 0.07286 -0.07286 0.000001000.00000 75 D18 0.07102 -0.07102 0.000001000.00000 76 D19 -0.00498 0.00498 0.000001000.00000 77 D20 -0.00372 0.00372 0.000001000.00000 78 D21 -0.01054 0.01054 0.000001000.00000 79 D22 -0.00143 0.00143 0.000001000.00000 80 D23 -0.00017 0.00017 0.000001000.00000 81 D24 -0.00698 0.00698 0.000001000.00000 82 D25 -0.00789 0.00789 0.000001000.00000 83 D26 -0.00663 0.00663 0.000001000.00000 84 D27 -0.01344 0.01344 0.000001000.00000 85 D28 -0.16353 0.16353 0.000001000.00000 86 D29 -0.15914 0.15914 0.000001000.00000 87 D30 0.17358 -0.17358 0.000001000.00000 88 D31 0.17960 -0.17960 0.000001000.00000 89 D32 0.17467 -0.17467 0.000001000.00000 90 D33 0.18063 -0.18063 0.000001000.00000 91 D34 0.18665 -0.18665 0.000001000.00000 92 D35 0.18172 -0.18172 0.000001000.00000 93 D36 0.18181 -0.18181 0.000001000.00000 94 D37 0.18784 -0.18784 0.000001000.00000 95 D38 0.18290 -0.18290 0.000001000.00000 96 D39 -0.11073 0.11073 0.000001000.00000 97 D40 -0.15727 0.15727 0.000001000.00000 98 D41 -0.05873 0.05873 0.000001000.00000 99 D42 -0.16112 0.16112 0.000001000.00000 100 D43 -0.06399 0.06399 0.000001000.00000 RFO step: Lambda0=8.277243739D-04 Lambda=-1.61667150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.02722439 RMS(Int)= 0.00052138 Iteration 2 RMS(Cart)= 0.00042444 RMS(Int)= 0.00013546 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73239 -0.05430 0.00000 -0.05698 -0.05671 2.67568 R2 4.24380 -0.01228 0.00000 -0.08615 -0.08629 4.15751 R3 4.80416 -0.00049 0.00000 -0.08587 -0.08564 4.71851 R4 4.83935 0.00078 0.00000 -0.04616 -0.04602 4.79333 R5 2.02506 0.01651 0.00000 0.01707 0.01705 2.04212 R6 2.02337 0.01892 0.00000 0.01829 0.01829 2.04167 R7 2.74761 -0.07051 0.00000 -0.07847 -0.07831 2.66930 R8 2.02342 0.01982 0.00000 0.01916 0.01916 2.04259 R9 5.51535 -0.01309 0.00000 -0.05154 -0.05183 5.46352 R10 2.61934 0.00572 0.00000 0.01099 0.01087 2.63021 R11 2.02385 0.02563 0.00000 0.02478 0.02478 2.04863 R12 6.39758 0.00873 0.00000 -0.01935 -0.01909 6.37848 R13 4.20144 -0.01564 0.00000 -0.07576 -0.07610 4.12535 R14 4.70229 -0.00040 0.00000 -0.06027 -0.06014 4.64215 R15 4.81898 -0.00628 0.00000 -0.05607 -0.05615 4.76283 R16 1.98036 0.03883 0.00000 0.03538 0.03532 2.01569 R17 2.04824 0.01690 0.00000 0.01509 0.01511 2.06335 R18 2.61979 0.01104 0.00000 0.01316 0.01303 2.63282 R19 1.96916 0.03895 0.00000 0.04006 0.03987 2.00902 R20 2.04224 0.01793 0.00000 0.01615 0.01619 2.05843 R21 5.57473 -0.01441 0.00000 -0.08017 -0.08036 5.49437 R22 4.49116 -0.00190 0.00000 -0.04137 -0.04141 4.44975 R23 5.08144 -0.00626 0.00000 -0.07329 -0.07332 5.00811 R24 2.02173 0.02188 0.00000 0.02346 0.02336 2.04508 R25 2.04182 0.01569 0.00000 0.01486 0.01485 2.05667 R26 4.58406 0.00329 0.00000 -0.03491 -0.03481 4.54924 R27 6.22062 -0.00006 0.00000 -0.01153 -0.01136 6.20926 A1 2.10348 0.00249 0.00000 0.00408 0.00390 2.10737 A2 2.00433 0.00023 0.00000 0.00051 0.00050 2.00483 A3 2.05027 -0.00249 0.00000 -0.00530 -0.00517 2.04510 A4 2.20937 0.00861 0.00000 -0.00101 -0.00094 2.20843 A5 2.03709 -0.00224 0.00000 0.00484 0.00451 2.04160 A6 2.03672 -0.00638 0.00000 -0.00393 -0.00425 2.03247 A7 2.27671 0.00183 0.00000 -0.01062 -0.01063 2.26607 A8 2.00257 -0.00482 0.00000 -0.00286 -0.00316 1.99941 A9 2.00389 0.00299 0.00000 0.01367 0.01337 2.01726 A10 2.06546 0.00203 0.00000 0.01956 0.01948 2.08494 A11 1.99083 0.00331 0.00000 -0.00405 -0.00398 1.98685 A12 2.08963 -0.00373 0.00000 -0.01705 -0.01700 2.07263 A13 2.03605 0.00556 0.00000 0.02212 0.02215 2.05819 A14 2.01903 0.00416 0.00000 -0.00079 -0.00076 2.01827 A15 2.09993 -0.00429 0.00000 -0.01821 -0.01822 2.08171 A16 2.00685 0.00657 0.00000 0.01210 0.01194 2.01879 A17 2.04897 0.00350 0.00000 0.01200 0.01210 2.06107 A18 2.08407 -0.00635 0.00000 -0.01780 -0.01785 2.06623 A19 1.76301 0.00726 0.00000 0.01384 0.01384 1.77685 A20 1.50692 0.00428 0.00000 0.01918 0.01913 1.52605 A21 1.91692 -0.01189 0.00000 -0.03150 -0.03150 1.88542 A22 1.91887 -0.00149 0.00000 0.00270 0.00258 1.92145 A23 1.48636 -0.00103 0.00000 0.00752 0.00732 1.49368 A24 1.80377 -0.00116 0.00000 -0.00762 -0.00755 1.79623 A25 1.93479 -0.00862 0.00000 -0.00617 -0.00632 1.92847 A26 1.60596 -0.00212 0.00000 -0.00540 -0.00531 1.60065 A27 1.65245 -0.00055 0.00000 0.00260 0.00258 1.65503 A28 1.94796 -0.01057 0.00000 -0.01849 -0.01843 1.92953 A29 1.62809 0.00019 0.00000 -0.01052 -0.01041 1.61769 A30 1.64243 0.00242 0.00000 0.01388 0.01391 1.65634 D1 0.80297 0.00283 0.00000 0.01847 0.01863 0.82160 D2 -2.34190 -0.00085 0.00000 -0.01954 -0.01951 -2.36141 D3 -2.86824 0.00246 0.00000 0.01542 0.01548 -2.85276 D4 0.27008 -0.00121 0.00000 -0.02259 -0.02266 0.24742 D5 0.12176 -0.00303 0.00000 -0.01033 -0.01049 0.11128 D6 -3.01335 -0.00404 0.00000 -0.05067 -0.05061 -3.06396 D7 -3.01655 0.00064 0.00000 0.02766 0.02747 -2.98909 D8 0.13151 -0.00038 0.00000 -0.01268 -0.01265 0.11886 D9 -1.19740 0.00847 0.00000 -0.00870 -0.00874 -1.20614 D10 2.48376 0.00679 0.00000 -0.00019 -0.00023 2.48352 D11 1.93772 0.00947 0.00000 0.03161 0.03167 1.96938 D12 -0.66432 0.00778 0.00000 0.04012 0.04017 -0.62414 D13 2.08841 0.01451 0.00000 0.00702 0.00730 2.09571 D14 -0.50155 0.01010 0.00000 0.00190 0.00208 -0.49947 D15 -0.53382 0.00579 0.00000 0.00697 0.00707 -0.52675 D16 -3.12378 0.00137 0.00000 0.00184 0.00185 -3.12193 D17 -0.80708 -0.00710 0.00000 -0.01334 -0.01333 -0.82041 D18 2.33123 -0.01078 0.00000 -0.05135 -0.05147 2.27977 D19 1.03274 0.00148 0.00000 0.02156 0.02166 1.05440 D20 3.10165 0.00591 0.00000 0.02475 0.02502 3.12666 D21 -1.09035 -0.00021 0.00000 0.00707 0.00722 -1.08313 D22 -1.06857 -0.00215 0.00000 0.01324 0.01303 -1.05555 D23 1.00033 0.00228 0.00000 0.01642 0.01638 1.01671 D24 3.09152 -0.00384 0.00000 -0.00125 -0.00141 3.09011 D25 -3.12677 0.00033 0.00000 0.01547 0.01543 -3.11134 D26 -1.05787 0.00476 0.00000 0.01865 0.01879 -1.03908 D27 1.03332 -0.00136 0.00000 0.00098 0.00100 1.03432 D28 0.46732 0.00721 0.00000 0.01007 0.00996 0.47728 D29 -2.68075 0.00820 0.00000 0.05039 0.05036 -2.63039 D30 -0.05379 0.00117 0.00000 0.00532 0.00539 -0.04840 D31 2.03347 0.00410 0.00000 0.02560 0.02569 2.05916 D32 -2.14413 -0.00051 0.00000 0.00687 0.00696 -2.13717 D33 2.01324 0.00281 0.00000 0.02925 0.02924 2.04248 D34 -2.18269 0.00574 0.00000 0.04953 0.04954 -2.13315 D35 -0.07710 0.00113 0.00000 0.03080 0.03081 -0.04630 D36 -2.18548 -0.00131 0.00000 0.01313 0.01312 -2.17237 D37 -0.09823 0.00163 0.00000 0.03341 0.03342 -0.06481 D38 2.00736 -0.00299 0.00000 0.01467 0.01469 2.02205 D39 -0.56237 0.00705 0.00000 -0.00931 -0.00917 -0.57153 D40 -2.38846 0.00951 0.00000 0.00796 0.00816 -2.38031 D41 1.30477 0.00509 0.00000 0.00284 0.00293 1.30770 D42 -2.36868 0.01205 0.00000 -0.01025 -0.01002 -2.37870 D43 1.29227 0.00333 0.00000 -0.01030 -0.01025 1.28202 Item Value Threshold Converged? Maximum Force 0.070506 0.000450 NO RMS Force 0.013136 0.000300 NO Maximum Displacement 0.092077 0.001800 NO RMS Displacement 0.027326 0.001200 NO Predicted change in Energy=-2.036069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246616 1.888181 1.351537 2 6 0 -1.659835 1.894172 1.264511 3 6 0 -2.481633 0.820821 0.854868 4 6 0 -2.145881 -0.497728 0.561721 5 6 0 -0.359396 -1.081331 1.672371 6 6 0 0.131308 -0.004455 2.407649 7 1 0 -3.536604 1.061201 0.787808 8 1 0 -2.166397 2.796878 1.575701 9 1 0 1.204213 0.133869 2.377274 10 1 0 -0.402328 0.284949 3.310962 11 1 0 -0.892462 -1.838849 2.194148 12 1 0 0.215837 -1.348578 0.786819 13 1 0 0.355066 1.500393 0.541979 14 1 0 0.175746 2.689650 1.940206 15 1 0 -1.572132 -0.711153 -0.311787 16 1 0 -2.888362 -1.226349 0.893424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415908 0.000000 3 C 2.526111 1.412531 0.000000 4 C 3.150171 2.539948 1.391846 0.000000 5 C 2.988922 3.272783 2.964858 2.183040 0.000000 6 C 2.200061 2.849515 3.149551 2.972602 1.393229 7 H 3.438852 2.107925 1.084086 2.101305 3.932880 8 H 2.135776 1.080890 2.126917 3.447173 4.279615 9 H 2.496929 3.541141 4.046614 3.862419 2.102017 10 H 2.536522 2.891173 3.262371 3.348266 2.133904 11 H 3.875289 3.922822 3.375348 2.456519 1.063130 12 H 3.318039 3.776475 3.462263 2.520382 1.089273 13 H 1.080641 2.176451 2.933697 3.201189 2.907497 14 H 1.080404 2.111564 3.425221 4.177265 3.818168 15 H 3.358598 3.046330 2.129606 1.066656 2.354706 16 H 4.109621 3.374112 2.087539 1.091876 2.650180 6 7 8 9 10 6 C 0.000000 7 H 4.148866 0.000000 8 H 3.717399 2.347513 0.000000 9 H 1.082212 5.085440 4.369800 0.000000 10 H 1.088345 4.097872 3.526026 1.864289 0.000000 11 H 2.111561 4.168881 4.847200 2.884649 2.449086 12 H 2.107346 4.459579 4.845842 2.388323 3.069501 13 H 2.407355 3.924081 3.017819 2.440645 3.117405 14 H 2.734717 4.214428 2.372761 2.789407 2.827672 15 H 3.285797 2.865222 4.027660 3.956413 3.935094 16 H 3.592257 2.379970 4.144042 4.560830 3.782707 11 12 13 14 15 11 H 0.000000 12 H 1.857221 0.000000 13 H 3.928935 2.862860 0.000000 14 H 4.659706 4.199904 1.844323 0.000000 15 H 2.830787 2.193189 3.055151 4.437568 0.000000 16 H 2.459808 3.108432 4.251877 5.081294 1.857531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524592 -1.512410 0.409630 2 6 0 -1.423010 -0.571848 -0.149819 3 6 0 -1.266957 0.831911 -0.168551 4 6 0 -0.186048 1.614218 0.227513 5 6 0 1.670135 0.481564 0.034260 6 6 0 1.405772 -0.819915 -0.386874 7 1 0 -2.110475 1.373553 -0.581278 8 1 0 -2.299842 -0.965459 -0.644348 9 1 0 1.954634 -1.599100 0.125769 10 1 0 1.137533 -0.976498 -1.429958 11 1 0 2.052156 1.168569 -0.681510 12 1 0 1.953070 0.590080 1.080534 13 1 0 -0.114634 -1.364273 1.398455 14 1 0 -0.673822 -2.532023 0.084988 15 1 0 0.060295 1.682859 1.263060 16 1 0 -0.010715 2.481177 -0.412668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1925024 3.5775010 2.1479270 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 121.9968578100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.937767 Diff= 0.560D+01 RMSDP= 0.243D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= 4.535000 Diff=-0.540D+01 RMSDP= 0.593D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 4.168564 Diff=-0.366D+00 RMSDP= 0.261D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 4.119493 Diff=-0.491D-01 RMSDP= 0.498D-03. It= 5 PL= 0.699D-03 DiagD=F ESCF= 4.131248 Diff= 0.118D-01 RMSDP= 0.367D-03. It= 6 PL= 0.359D-03 DiagD=F ESCF= 4.130582 Diff=-0.666D-03 RMSDP= 0.551D-03. It= 7 PL= 0.121D-03 DiagD=F ESCF= 4.129518 Diff=-0.106D-02 RMSDP= 0.173D-03. It= 8 PL= 0.961D-04 DiagD=F ESCF= 4.129769 Diff= 0.251D-03 RMSDP= 0.138D-03. 3-point extrapolation. It= 9 PL= 0.792D-04 DiagD=F ESCF= 4.129679 Diff=-0.903D-04 RMSDP= 0.535D-03. It= 10 PL= 0.413D-03 DiagD=F ESCF= 4.129660 Diff=-0.187D-04 RMSDP= 0.148D-03. It= 11 PL= 0.862D-04 DiagD=F ESCF= 4.129702 Diff= 0.417D-04 RMSDP= 0.118D-03. It= 12 PL= 0.690D-04 DiagD=F ESCF= 4.129636 Diff=-0.659D-04 RMSDP= 0.471D-03. It= 13 PL= 0.113D-04 DiagD=F ESCF= 4.129055 Diff=-0.582D-03 RMSDP= 0.204D-05. It= 14 PL= 0.700D-05 DiagD=F ESCF= 4.129520 Diff= 0.465D-03 RMSDP= 0.106D-05. It= 15 PL= 0.390D-05 DiagD=F ESCF= 4.129520 Diff=-0.631D-08 RMSDP= 0.123D-05. It= 16 PL= 0.996D-06 DiagD=F ESCF= 4.129520 Diff=-0.515D-08 RMSDP= 0.187D-06. It= 17 PL= 0.645D-06 DiagD=F ESCF= 4.129520 Diff= 0.274D-08 RMSDP= 0.117D-06. It= 18 PL= 0.449D-06 DiagD=F ESCF= 4.129520 Diff=-0.473D-10 RMSDP= 0.267D-06. It= 19 PL= 0.684D-07 DiagD=F ESCF= 4.129520 Diff=-0.213D-09 RMSDP= 0.331D-07. Energy= 0.151760032611 NIter= 20. Dipole moment= 0.174842 -0.010278 0.052909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038232114 -0.028886984 0.005546560 2 6 0.010510729 -0.044766262 -0.024721531 3 6 0.033667149 0.040461862 0.012389643 4 6 0.018687577 0.005836811 0.022756905 5 6 -0.011305774 0.029360781 -0.015898267 6 6 -0.011272656 0.015776753 -0.008625975 7 1 -0.017990563 0.000785835 0.011120864 8 1 -0.008181501 0.010916576 0.008818798 9 1 0.010889463 0.013448477 -0.001708428 10 1 -0.000020723 0.003667694 0.007657856 11 1 -0.019707236 -0.017935757 0.005784209 12 1 0.002459784 -0.008659537 -0.006296389 13 1 0.006353226 -0.007433344 -0.006765235 14 1 0.010806348 0.005327221 0.008948953 15 1 0.016537825 -0.008317690 -0.015159752 16 1 -0.003201535 -0.009582435 -0.003848210 ------------------------------------------------------------------- Cartesian Forces: Max 0.044766262 RMS 0.016818515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041976864 RMS 0.008042258 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 --- -0.05616 -0.01554 0.01156 0.01468 0.01769 Eigenvalues --- 0.01803 0.02605 0.02822 0.02888 0.03734 Eigenvalues --- 0.03860 0.04050 0.04360 0.05048 0.05085 Eigenvalues --- 0.05765 0.06527 0.07350 0.07576 0.07731 Eigenvalues --- 0.08169 0.08466 0.08548 0.09557 0.10270 Eigenvalues --- 0.15985 0.16131 0.19197 0.30684 0.31755 Eigenvalues --- 0.32268 0.33407 0.34401 0.35413 0.36168 Eigenvalues --- 0.37006 0.37157 0.37230 0.37811 0.39324 Eigenvalues --- 0.40181 0.416421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08828 0.36313 0.17069 0.17010 -0.01088 R6 R7 R8 R9 R10 1 -0.00127 0.11656 0.00174 0.06344 -0.08404 R11 R12 R13 R14 R15 1 -0.00103 -0.03272 0.32824 0.14950 0.17226 R16 R17 R18 R19 R20 1 -0.00917 -0.01612 -0.10442 -0.01112 -0.01510 R21 R22 R23 R24 R25 1 0.07531 0.10203 0.22995 -0.01449 -0.01666 R26 R27 A1 A2 A3 1 0.11143 -0.08225 0.04030 0.01874 0.01409 A4 A5 A6 A7 A8 1 0.01833 -0.00308 -0.01507 -0.00080 -0.00369 A9 A10 A11 A12 A13 1 0.00455 0.04575 0.02801 0.01190 0.04023 A14 A15 A16 A17 A18 1 0.02772 0.01324 0.03791 0.03391 0.01775 A19 A20 A21 A22 A23 1 -0.02735 -0.11194 0.00196 -0.01912 -0.10054 A24 A25 A26 A27 A28 1 -0.03685 -0.01188 -0.07920 -0.06549 0.00161 A29 A30 D1 D2 D3 1 -0.08320 -0.08428 -0.18341 -0.17862 -0.03763 D4 D5 D6 D7 D8 1 -0.03284 -0.00799 -0.00546 -0.01299 -0.01047 D9 D10 D11 D12 D13 1 0.23018 0.07328 0.22776 0.07086 0.25008 D14 D15 D16 D17 D18 1 0.08226 0.09172 -0.07610 -0.04359 -0.03880 D19 D20 D21 D22 D23 1 0.00033 0.00469 0.00382 -0.01469 -0.01033 D24 D25 D26 D27 D28 1 -0.01120 0.00869 0.01305 0.01218 0.11491 D29 D30 D31 D32 D33 1 0.11249 -0.10806 -0.10278 -0.10387 -0.09927 D34 D35 D36 D37 D38 1 -0.09399 -0.09508 -0.11042 -0.10515 -0.10623 D39 D40 D41 D42 D43 1 0.08342 0.16476 -0.00306 0.16874 0.01038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03122 -0.08828 -0.01331 -0.05616 2 R2 -0.24207 0.36313 -0.02278 -0.01554 3 R3 -0.13630 0.17069 -0.00256 0.01156 4 R4 -0.13096 0.17010 -0.00162 0.01468 5 R5 0.00061 -0.01088 0.00112 0.01769 6 R6 0.00025 -0.00127 -0.00014 0.01803 7 R7 -0.03616 0.11656 -0.00136 0.02605 8 R8 0.00026 0.00174 0.00048 0.02822 9 R9 -0.04575 0.06344 0.00118 0.02888 10 R10 0.02973 -0.08404 -0.00228 0.03734 11 R11 0.00034 -0.00103 -0.00497 0.03860 12 R12 0.06150 -0.03272 -0.00183 0.04050 13 R13 -0.23224 0.32824 0.00091 0.04360 14 R14 -0.13834 0.14950 0.00141 0.05048 15 R15 -0.13521 0.17226 0.00641 0.05085 16 R16 -0.00225 -0.00917 0.00512 0.05765 17 R17 -0.00009 -0.01612 0.00242 0.06527 18 R18 0.02856 -0.10442 -0.00070 0.07350 19 R19 -0.00118 -0.01112 -0.00026 0.07576 20 R20 -0.00068 -0.01510 0.00048 0.07731 21 R21 -0.08642 0.07531 -0.00205 0.08169 22 R22 -0.09725 0.10203 0.00430 0.08466 23 R23 -0.19558 0.22995 -0.00254 0.08548 24 R24 -0.00034 -0.01449 -0.01002 0.09557 25 R25 -0.00077 -0.01666 -0.00586 0.10270 26 R26 -0.09839 0.11143 -0.00101 0.15985 27 R27 0.08188 -0.08225 -0.00075 0.16131 28 A1 -0.01780 0.04030 -0.00835 0.19197 29 A2 -0.01654 0.01874 0.00789 0.30684 30 A3 -0.01587 0.01409 0.00746 0.31755 31 A4 0.00010 0.01833 0.00181 0.32268 32 A5 0.00011 -0.00308 -0.00180 0.33407 33 A6 -0.00028 -0.01507 0.00224 0.34401 34 A7 0.00410 -0.00080 0.02752 0.35413 35 A8 -0.00218 -0.00369 0.00686 0.36168 36 A9 -0.00204 0.00455 0.02404 0.37006 37 A10 -0.01659 0.04575 -0.00873 0.37157 38 A11 -0.02316 0.02801 0.00001 0.37230 39 A12 -0.01225 0.01190 0.02826 0.37811 40 A13 -0.01344 0.04023 0.01634 0.39324 41 A14 -0.02225 0.02772 -0.04664 0.40181 42 A15 -0.01305 0.01324 -0.02416 0.41642 43 A16 -0.01739 0.03791 0.000001000.00000 44 A17 -0.01683 0.03391 0.000001000.00000 45 A18 -0.01724 0.01775 0.000001000.00000 46 A19 0.02631 -0.02735 0.000001000.00000 47 A20 0.06314 -0.11194 0.000001000.00000 48 A21 0.00566 0.00196 0.000001000.00000 49 A22 0.02565 -0.01912 0.000001000.00000 50 A23 0.05947 -0.10054 0.000001000.00000 51 A24 0.01036 -0.03685 0.000001000.00000 52 A25 0.01116 -0.01188 0.000001000.00000 53 A26 0.04011 -0.07920 0.000001000.00000 54 A27 0.04206 -0.06549 0.000001000.00000 55 A28 -0.00121 0.00161 0.000001000.00000 56 A29 0.04559 -0.08320 0.000001000.00000 57 A30 0.04966 -0.08428 0.000001000.00000 58 D1 0.15866 -0.18341 0.000001000.00000 59 D2 0.15642 -0.17862 0.000001000.00000 60 D3 0.05645 -0.03763 0.000001000.00000 61 D4 0.05421 -0.03284 0.000001000.00000 62 D5 0.02412 -0.00799 0.000001000.00000 63 D6 0.01942 -0.00546 0.000001000.00000 64 D7 0.02634 -0.01299 0.000001000.00000 65 D8 0.02164 -0.01047 0.000001000.00000 66 D9 -0.24472 0.23018 0.000001000.00000 67 D10 -0.14755 0.07328 0.000001000.00000 68 D11 -0.23998 0.22776 0.000001000.00000 69 D12 -0.14280 0.07086 0.000001000.00000 70 D13 -0.20731 0.25008 0.000001000.00000 71 D14 -0.10867 0.08226 0.000001000.00000 72 D15 -0.11056 0.09172 0.000001000.00000 73 D16 -0.01192 -0.07610 0.000001000.00000 74 D17 0.07190 -0.04359 0.000001000.00000 75 D18 0.06966 -0.03880 0.000001000.00000 76 D19 -0.00477 0.00033 0.000001000.00000 77 D20 -0.00353 0.00469 0.000001000.00000 78 D21 -0.01028 0.00382 0.000001000.00000 79 D22 -0.00215 -0.01469 0.000001000.00000 80 D23 -0.00090 -0.01033 0.000001000.00000 81 D24 -0.00765 -0.01120 0.000001000.00000 82 D25 -0.00777 0.00869 0.000001000.00000 83 D26 -0.00653 0.01305 0.000001000.00000 84 D27 -0.01328 0.01218 0.000001000.00000 85 D28 -0.16327 0.11491 0.000001000.00000 86 D29 -0.15853 0.11249 0.000001000.00000 87 D30 0.17295 -0.10806 0.000001000.00000 88 D31 0.17922 -0.10278 0.000001000.00000 89 D32 0.17411 -0.10387 0.000001000.00000 90 D33 0.18070 -0.09927 0.000001000.00000 91 D34 0.18697 -0.09399 0.000001000.00000 92 D35 0.18186 -0.09508 0.000001000.00000 93 D36 0.18152 -0.11042 0.000001000.00000 94 D37 0.18779 -0.10515 0.000001000.00000 95 D38 0.18268 -0.10623 0.000001000.00000 96 D39 -0.11119 0.08342 0.000001000.00000 97 D40 -0.15727 0.16476 0.000001000.00000 98 D41 -0.05863 -0.00306 0.000001000.00000 99 D42 -0.16123 0.16874 0.000001000.00000 100 D43 -0.06448 0.01038 0.000001000.00000 RFO step: Lambda0=2.995543580D-03 Lambda=-3.84630633D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.03149649 RMS(Int)= 0.00074917 Iteration 2 RMS(Cart)= 0.00065014 RMS(Int)= 0.00020614 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00020614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67568 -0.01982 0.00000 -0.00024 -0.00016 2.67551 R2 4.15751 -0.01456 0.00000 -0.04414 -0.04408 4.11344 R3 4.71851 -0.00459 0.00000 -0.07079 -0.07067 4.64785 R4 4.79333 -0.00207 0.00000 -0.01894 -0.01873 4.77460 R5 2.04212 0.01185 0.00000 0.01149 0.01145 2.05356 R6 2.04167 0.01305 0.00000 0.01262 0.01262 2.05429 R7 2.66930 -0.04198 0.00000 -0.00507 -0.00511 2.66419 R8 2.04259 0.01549 0.00000 0.01955 0.01955 2.06214 R9 5.46352 -0.00732 0.00000 -0.03542 -0.03549 5.42803 R10 2.63021 0.00731 0.00000 -0.00149 -0.00118 2.62903 R11 2.04863 0.01699 0.00000 0.01515 0.01515 2.06377 R12 6.37848 0.00485 0.00000 -0.05868 -0.05922 6.31927 R13 4.12535 -0.01447 0.00000 -0.02642 -0.02647 4.09888 R14 4.64215 -0.00372 0.00000 -0.03684 -0.03657 4.60558 R15 4.76283 -0.00575 0.00000 -0.02522 -0.02516 4.73767 R16 2.01569 0.02319 0.00000 0.01376 0.01390 2.02959 R17 2.06335 0.01124 0.00000 0.00548 0.00533 2.06868 R18 2.63282 0.00913 0.00000 -0.00720 -0.00671 2.62611 R19 2.00902 0.02469 0.00000 0.01712 0.01727 2.02629 R20 2.05843 0.01145 0.00000 0.00527 0.00524 2.06367 R21 5.49437 -0.00979 0.00000 -0.06274 -0.06296 5.43141 R22 4.44975 -0.00317 0.00000 -0.01759 -0.01743 4.43232 R23 5.00811 -0.00644 0.00000 -0.03242 -0.03216 4.97595 R24 2.04508 0.01474 0.00000 0.00964 0.00958 2.05466 R25 2.05667 0.01004 0.00000 0.00425 0.00416 2.06083 R26 4.54924 0.00121 0.00000 -0.01809 -0.01794 4.53131 R27 6.20926 0.00224 0.00000 -0.02830 -0.02878 6.18048 A1 2.10737 0.00134 0.00000 0.00950 0.00952 2.11689 A2 2.00483 0.00193 0.00000 0.01915 0.01882 2.02366 A3 2.04510 -0.00286 0.00000 -0.01313 -0.01339 2.03171 A4 2.20843 0.00431 0.00000 -0.00673 -0.00693 2.20150 A5 2.04160 -0.00146 0.00000 0.00305 0.00290 2.04450 A6 2.03247 -0.00293 0.00000 0.00254 0.00240 2.03487 A7 2.26607 -0.00080 0.00000 -0.02276 -0.02326 2.24281 A8 1.99941 0.00022 0.00000 0.02008 0.02001 2.01943 A9 2.01726 0.00055 0.00000 0.00172 0.00170 2.01897 A10 2.08494 0.00147 0.00000 0.01906 0.01921 2.10415 A11 1.98685 0.00129 0.00000 0.00331 0.00326 1.99010 A12 2.07263 -0.00285 0.00000 -0.01697 -0.01708 2.05554 A13 2.05819 0.00362 0.00000 0.01974 0.01995 2.07815 A14 2.01827 0.00104 0.00000 -0.00122 -0.00131 2.01696 A15 2.08171 -0.00307 0.00000 -0.01657 -0.01669 2.06502 A16 2.01879 0.00309 0.00000 0.01016 0.00989 2.02868 A17 2.06107 0.00199 0.00000 0.01298 0.01313 2.07420 A18 2.06623 -0.00419 0.00000 -0.01275 -0.01281 2.05342 A19 1.77685 0.00321 0.00000 -0.00366 -0.00383 1.77302 A20 1.52605 0.00504 0.00000 0.00895 0.00894 1.53499 A21 1.88542 -0.00931 0.00000 -0.03651 -0.03621 1.84921 A22 1.92145 -0.00081 0.00000 -0.00473 -0.00508 1.91637 A23 1.49368 0.00048 0.00000 0.00039 0.00043 1.49411 A24 1.79623 0.00007 0.00000 -0.00693 -0.00670 1.78953 A25 1.92847 -0.00332 0.00000 0.00753 0.00714 1.93561 A26 1.60065 -0.00113 0.00000 -0.01170 -0.01152 1.58914 A27 1.65503 0.00086 0.00000 -0.00227 -0.00222 1.65281 A28 1.92953 -0.00657 0.00000 -0.01304 -0.01330 1.91623 A29 1.61769 0.00085 0.00000 -0.01976 -0.01965 1.59804 A30 1.65634 0.00340 0.00000 0.01059 0.01071 1.66705 D1 0.82160 0.00252 0.00000 -0.02069 -0.02054 0.80106 D2 -2.36141 -0.00015 0.00000 -0.05496 -0.05507 -2.41648 D3 -2.85276 0.00247 0.00000 0.00555 0.00590 -2.84686 D4 0.24742 -0.00020 0.00000 -0.02872 -0.02863 0.21879 D5 0.11128 -0.00199 0.00000 -0.01665 -0.01671 0.09457 D6 -3.06396 -0.00333 0.00000 -0.05378 -0.05430 -3.11826 D7 -2.98909 0.00064 0.00000 0.01744 0.01764 -2.97145 D8 0.11886 -0.00071 0.00000 -0.01969 -0.01995 0.09891 D9 -1.20614 0.00447 0.00000 0.04588 0.04559 -1.16054 D10 2.48352 0.00555 0.00000 0.04194 0.04153 2.52505 D11 1.96938 0.00583 0.00000 0.08304 0.08288 2.05227 D12 -0.62414 0.00691 0.00000 0.07910 0.07881 -0.54533 D13 2.09571 0.00604 0.00000 0.03542 0.03548 2.13119 D14 -0.49947 0.00575 0.00000 0.02069 0.02050 -0.47897 D15 -0.52675 0.00398 0.00000 0.03692 0.03700 -0.48975 D16 -3.12193 0.00368 0.00000 0.02219 0.02202 -3.09991 D17 -0.82041 -0.00577 0.00000 -0.03150 -0.03126 -0.85167 D18 2.27977 -0.00844 0.00000 -0.06577 -0.06579 2.21397 D19 1.05440 0.00190 0.00000 0.02461 0.02460 1.07901 D20 3.12666 0.00398 0.00000 0.02344 0.02355 -3.13297 D21 -1.08313 0.00021 0.00000 0.00921 0.00918 -1.07394 D22 -1.05555 -0.00080 0.00000 0.01321 0.01321 -1.04234 D23 1.01671 0.00128 0.00000 0.01204 0.01215 1.02887 D24 3.09011 -0.00250 0.00000 -0.00219 -0.00221 3.08790 D25 -3.11134 0.00161 0.00000 0.02844 0.02849 -3.08285 D26 -1.03908 0.00370 0.00000 0.02727 0.02743 -1.01165 D27 1.03432 -0.00008 0.00000 0.01304 0.01306 1.04738 D28 0.47728 0.00520 0.00000 0.05171 0.05126 0.52854 D29 -2.63039 0.00657 0.00000 0.08887 0.08855 -2.54184 D30 -0.04840 -0.00136 0.00000 -0.04730 -0.04758 -0.09598 D31 2.05916 0.00124 0.00000 -0.02899 -0.02906 2.03010 D32 -2.13717 -0.00191 0.00000 -0.04720 -0.04727 -2.18444 D33 2.04248 0.00029 0.00000 -0.02730 -0.02747 2.01501 D34 -2.13315 0.00290 0.00000 -0.00899 -0.00895 -2.14210 D35 -0.04630 -0.00025 0.00000 -0.02719 -0.02716 -0.07345 D36 -2.17237 -0.00252 0.00000 -0.04488 -0.04512 -2.21749 D37 -0.06481 0.00009 0.00000 -0.02657 -0.02660 -0.09141 D38 2.02205 -0.00306 0.00000 -0.04478 -0.04481 1.97724 D39 -0.57153 0.00313 0.00000 0.00918 0.00929 -0.56224 D40 -2.38031 0.00439 0.00000 0.03578 0.03608 -2.34423 D41 1.30770 0.00409 0.00000 0.02104 0.02110 1.32880 D42 -2.37870 0.00479 0.00000 0.00882 0.00869 -2.37001 D43 1.28202 0.00272 0.00000 0.01032 0.01021 1.29223 Item Value Threshold Converged? Maximum Force 0.041977 0.000450 NO RMS Force 0.008042 0.000300 NO Maximum Displacement 0.121462 0.001800 NO RMS Displacement 0.031611 0.001200 NO Predicted change in Energy=-1.034795D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245683 1.866560 1.328849 2 6 0 -1.659890 1.886495 1.264270 3 6 0 -2.488754 0.820488 0.859027 4 6 0 -2.127637 -0.484865 0.540987 5 6 0 -0.376390 -1.061781 1.683360 6 6 0 0.116413 0.013757 2.412450 7 1 0 -3.560542 1.030032 0.852083 8 1 0 -2.161990 2.786257 1.623599 9 1 0 1.192149 0.167279 2.374981 10 1 0 -0.407074 0.318654 3.319253 11 1 0 -0.934368 -1.823609 2.191336 12 1 0 0.211416 -1.346727 0.808226 13 1 0 0.350774 1.461815 0.515623 14 1 0 0.214569 2.653684 1.920756 15 1 0 -1.527656 -0.689631 -0.325962 16 1 0 -2.864815 -1.236737 0.840351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415820 0.000000 3 C 2.519199 1.409826 0.000000 4 C 3.113145 2.522950 1.391223 0.000000 5 C 2.952616 3.242736 2.946954 2.169034 0.000000 6 C 2.176737 2.825016 3.138603 2.964246 1.389679 7 H 3.451865 2.125066 1.092102 2.108296 3.899426 8 H 2.145915 1.091235 2.134384 3.445791 4.242562 9 H 2.459534 3.510485 4.034085 3.848350 2.109322 10 H 2.526612 2.872391 3.261585 3.365225 2.140721 11 H 3.851691 3.892391 3.344011 2.437166 1.072269 12 H 3.287126 3.763440 3.462703 2.507067 1.092049 13 H 1.086700 2.187143 2.931236 3.151623 2.874180 14 H 1.087084 2.129120 3.434506 4.152130 3.769651 15 H 3.303932 3.030306 2.146710 1.074014 2.345482 16 H 4.090102 3.374335 2.091398 1.094697 2.633160 6 7 8 9 10 6 C 0.000000 7 H 4.121596 0.000000 8 H 3.674257 2.373924 0.000000 9 H 1.087282 5.064744 4.321327 0.000000 10 H 1.090546 4.066614 3.470452 1.863351 0.000000 11 H 2.128132 4.102884 4.804191 2.918807 2.477807 12 H 2.105582 4.458539 4.835230 2.389303 3.075919 13 H 2.397863 3.949435 3.048892 2.416805 3.121136 14 H 2.687120 4.246148 2.398731 2.710017 2.791881 15 H 3.270568 2.911641 4.035464 3.927687 3.944608 16 H 3.594850 2.371164 4.158356 4.559090 3.821608 11 12 13 14 15 11 H 0.000000 12 H 1.858287 0.000000 13 H 3.905588 2.827179 0.000000 14 H 4.630273 4.152231 1.847567 0.000000 15 H 2.823948 2.177735 2.977497 4.388719 0.000000 16 H 2.428210 3.078364 4.210421 5.077919 1.856772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433707 -1.514998 0.431063 2 6 0 -1.382312 -0.639974 -0.151197 3 6 0 -1.307457 0.767580 -0.179480 4 6 0 -0.269573 1.588532 0.249862 5 6 0 1.625646 0.559822 0.016176 6 6 0 1.429795 -0.752712 -0.396261 7 1 0 -2.147908 1.277153 -0.655572 8 1 0 -2.216886 -1.095565 -0.686657 9 1 0 2.006850 -1.511853 0.126131 10 1 0 1.167934 -0.943433 -1.437581 11 1 0 1.954727 1.287233 -0.699602 12 1 0 1.925310 0.686452 1.058643 13 1 0 -0.025685 -1.327382 1.420626 14 1 0 -0.494121 -2.555559 0.122299 15 1 0 -0.015055 1.647300 1.291627 16 1 0 -0.129517 2.486152 -0.360895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2163089 3.6181645 2.1822823 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 122.2799038876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.762268 Diff= 0.543D+01 RMSDP= 0.243D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 4.293426 Diff=-0.547D+01 RMSDP= 0.604D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.916476 Diff=-0.377D+00 RMSDP= 0.264D-02. It= 4 PL= 0.146D-02 DiagD=F ESCF= 3.865552 Diff=-0.509D-01 RMSDP= 0.323D-03. It= 5 PL= 0.616D-03 DiagD=F ESCF= 3.878580 Diff= 0.130D-01 RMSDP= 0.173D-03. It= 6 PL= 0.280D-03 DiagD=F ESCF= 3.878400 Diff=-0.179D-03 RMSDP= 0.194D-03. It= 7 PL= 0.104D-03 DiagD=F ESCF= 3.878251 Diff=-0.149D-03 RMSDP= 0.513D-04. It= 8 PL= 0.717D-04 DiagD=F ESCF= 3.878296 Diff= 0.442D-04 RMSDP= 0.403D-04. 3-point extrapolation. It= 9 PL= 0.514D-04 DiagD=F ESCF= 3.878288 Diff=-0.775D-05 RMSDP= 0.108D-03. It= 10 PL= 0.199D-03 DiagD=F ESCF= 3.878285 Diff=-0.325D-05 RMSDP= 0.454D-04. It= 11 PL= 0.576D-04 DiagD=F ESCF= 3.878291 Diff= 0.666D-05 RMSDP= 0.358D-04. It= 12 PL= 0.422D-04 DiagD=F ESCF= 3.878285 Diff=-0.609D-05 RMSDP= 0.104D-03. It= 13 PL= 0.548D-05 DiagD=F ESCF= 3.878255 Diff=-0.303D-04 RMSDP= 0.676D-05. It= 14 PL= 0.334D-05 DiagD=F ESCF= 3.878275 Diff= 0.205D-04 RMSDP= 0.539D-05. 3-point extrapolation. It= 15 PL= 0.237D-05 DiagD=F ESCF= 3.878275 Diff=-0.139D-06 RMSDP= 0.155D-04. It= 16 PL= 0.101D-04 DiagD=F ESCF= 3.878275 Diff=-0.499D-07 RMSDP= 0.599D-05. It= 17 PL= 0.279D-05 DiagD=F ESCF= 3.878275 Diff= 0.104D-06 RMSDP= 0.473D-05. It= 18 PL= 0.235D-05 DiagD=F ESCF= 3.878275 Diff=-0.107D-06 RMSDP= 0.168D-04. It= 19 PL= 0.795D-06 DiagD=F ESCF= 3.878274 Diff=-0.759D-06 RMSDP= 0.304D-06. It= 20 PL= 0.416D-06 DiagD=F ESCF= 3.878275 Diff= 0.580D-06 RMSDP= 0.230D-06. It= 21 PL= 0.289D-06 DiagD=F ESCF= 3.878275 Diff=-0.270D-09 RMSDP= 0.476D-06. It= 22 PL= 0.766D-07 DiagD=F ESCF= 3.878275 Diff=-0.702D-09 RMSDP= 0.755D-07. Energy= 0.142526773517 NIter= 23. Dipole moment= 0.188237 -0.013733 0.037881 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033971930 -0.025672434 0.006668114 2 6 0.008498989 -0.034946976 -0.020113741 3 6 0.028270922 0.036051650 0.011703784 4 6 0.016724084 0.002794875 0.018365656 5 6 -0.012673369 0.020046884 -0.015355128 6 6 -0.007547413 0.018417644 -0.006448167 7 1 -0.010639981 0.000533304 0.010237900 8 1 -0.004175874 0.004956474 0.005864199 9 1 0.007860818 0.010998775 -0.001334636 10 1 0.000037830 0.002507378 0.006063460 11 1 -0.015443413 -0.012115916 0.003768101 12 1 0.001899346 -0.008008929 -0.004907650 13 1 0.002865764 -0.005356040 -0.004676817 14 1 0.007061091 0.002840097 0.005380340 15 1 0.013188770 -0.005089647 -0.011065165 16 1 -0.001955633 -0.007957140 -0.004150250 ------------------------------------------------------------------- Cartesian Forces: Max 0.036051650 RMS 0.013858223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039361974 RMS 0.006897425 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- -0.03346 -0.00263 0.01167 0.01476 0.01773 Eigenvalues --- 0.01974 0.02606 0.02822 0.02865 0.03702 Eigenvalues --- 0.03824 0.04033 0.04327 0.04976 0.05028 Eigenvalues --- 0.05728 0.06574 0.07420 0.07603 0.07724 Eigenvalues --- 0.08184 0.08353 0.08549 0.09520 0.10161 Eigenvalues --- 0.15959 0.16107 0.19211 0.30472 0.31734 Eigenvalues --- 0.32103 0.33305 0.34361 0.35239 0.36116 Eigenvalues --- 0.36979 0.37230 0.37307 0.37605 0.39266 Eigenvalues --- 0.39724 0.415011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03036 0.24482 0.13878 0.13273 -0.00109 R6 R7 R8 R9 R10 1 -0.00069 0.03680 -0.00085 0.04753 -0.02800 R11 R12 R13 R14 R15 1 -0.00089 -0.06393 0.23364 0.14191 0.13673 R16 R17 R18 R19 R20 1 0.00211 -0.00062 -0.02635 0.00145 0.00030 R21 R22 R23 R24 R25 1 0.08821 0.09935 0.19801 -0.00007 0.00008 R26 R27 A1 A2 A3 1 0.09949 -0.08358 0.01741 0.01504 0.01421 A4 A5 A6 A7 A8 1 -0.00122 0.00036 0.00103 -0.00708 0.00358 A9 A10 A11 A12 A13 1 0.00377 0.01606 0.02317 0.01171 0.01342 A14 A15 A16 A17 A18 1 0.02230 0.01232 0.01617 0.01645 0.01667 A19 A20 A21 A22 A23 1 -0.02659 -0.06351 -0.00376 -0.02752 -0.05842 A24 A25 A26 A27 A28 1 -0.00911 -0.01342 -0.03803 -0.04152 0.00075 A29 A30 D1 D2 D3 1 -0.04446 -0.05002 -0.15850 -0.15580 -0.05575 D4 D5 D6 D7 D8 1 -0.05304 -0.02374 -0.01876 -0.02641 -0.02143 D9 D10 D11 D12 D13 1 0.24364 0.14517 0.23867 0.14020 0.20712 D14 D15 D16 D17 D18 1 0.10750 0.11003 0.01041 -0.07022 -0.06751 D19 D20 D21 D22 D23 1 0.00386 0.00271 0.00990 0.00214 0.00099 D24 D25 D26 D27 D28 1 0.00818 0.00688 0.00573 0.01292 0.16065 D29 D30 D31 D32 D33 1 0.15567 -0.17280 -0.17901 -0.17328 -0.18092 D34 D35 D36 D37 D38 1 -0.18713 -0.18140 -0.18149 -0.18770 -0.18197 D39 D40 D41 D42 D43 1 0.11163 0.15738 0.05776 0.16137 0.06428 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03036 -0.03036 -0.00194 -0.03346 2 R2 -0.24482 0.24482 -0.01316 -0.00263 3 R3 -0.13878 0.13878 -0.00163 0.01167 4 R4 -0.13273 0.13273 0.00028 0.01476 5 R5 0.00109 -0.00109 -0.00013 0.01773 6 R6 0.00069 -0.00069 -0.00295 0.01974 7 R7 -0.03680 0.03680 -0.00077 0.02606 8 R8 0.00085 -0.00085 0.00046 0.02822 9 R9 -0.04753 0.04753 0.00071 0.02865 10 R10 0.02800 -0.02800 -0.00157 0.03702 11 R11 0.00089 -0.00089 -0.00128 0.03824 12 R12 0.06393 -0.06393 -0.00138 0.04033 13 R13 -0.23364 0.23364 -0.00064 0.04327 14 R14 -0.14191 0.14191 0.00204 0.04976 15 R15 -0.13673 0.13673 0.00142 0.05028 16 R16 -0.00211 0.00211 0.00178 0.05728 17 R17 0.00062 -0.00062 0.00123 0.06574 18 R18 0.02635 -0.02635 -0.00025 0.07420 19 R19 -0.00145 0.00145 -0.00008 0.07603 20 R20 -0.00030 0.00030 0.00022 0.07724 21 R21 -0.08821 0.08821 -0.00098 0.08184 22 R22 -0.09935 0.09935 0.00167 0.08353 23 R23 -0.19801 0.19801 -0.00132 0.08549 24 R24 0.00007 -0.00007 -0.00411 0.09520 25 R25 -0.00008 0.00008 -0.00264 0.10161 26 R26 -0.09949 0.09949 -0.00025 0.15959 27 R27 0.08358 -0.08358 0.00009 0.16107 28 A1 -0.01741 0.01741 -0.00277 0.19211 29 A2 -0.01504 0.01504 0.00464 0.30472 30 A3 -0.01421 0.01421 -0.00354 0.31734 31 A4 0.00122 -0.00122 0.00016 0.32103 32 A5 -0.00036 0.00036 0.00000 0.33305 33 A6 -0.00103 0.00103 -0.00164 0.34361 34 A7 0.00708 -0.00708 0.01304 0.35239 35 A8 -0.00358 0.00358 0.00438 0.36116 36 A9 -0.00377 0.00377 0.01486 0.36979 37 A10 -0.01606 0.01606 0.00046 0.37230 38 A11 -0.02317 0.02317 0.00822 0.37307 39 A12 -0.01171 0.01171 -0.00932 0.37605 40 A13 -0.01342 0.01342 0.01505 0.39266 41 A14 -0.02230 0.02230 -0.00864 0.39724 42 A15 -0.01232 0.01232 -0.00672 0.41501 43 A16 -0.01617 0.01617 0.000001000.00000 44 A17 -0.01645 0.01645 0.000001000.00000 45 A18 -0.01667 0.01667 0.000001000.00000 46 A19 0.02659 -0.02659 0.000001000.00000 47 A20 0.06351 -0.06351 0.000001000.00000 48 A21 0.00376 -0.00376 0.000001000.00000 49 A22 0.02752 -0.02752 0.000001000.00000 50 A23 0.05842 -0.05842 0.000001000.00000 51 A24 0.00911 -0.00911 0.000001000.00000 52 A25 0.01342 -0.01342 0.000001000.00000 53 A26 0.03803 -0.03803 0.000001000.00000 54 A27 0.04152 -0.04152 0.000001000.00000 55 A28 -0.00075 0.00075 0.000001000.00000 56 A29 0.04446 -0.04446 0.000001000.00000 57 A30 0.05002 -0.05002 0.000001000.00000 58 D1 0.15850 -0.15850 0.000001000.00000 59 D2 0.15580 -0.15580 0.000001000.00000 60 D3 0.05575 -0.05575 0.000001000.00000 61 D4 0.05304 -0.05304 0.000001000.00000 62 D5 0.02374 -0.02374 0.000001000.00000 63 D6 0.01876 -0.01876 0.000001000.00000 64 D7 0.02641 -0.02641 0.000001000.00000 65 D8 0.02143 -0.02143 0.000001000.00000 66 D9 -0.24364 0.24364 0.000001000.00000 67 D10 -0.14517 0.14517 0.000001000.00000 68 D11 -0.23867 0.23867 0.000001000.00000 69 D12 -0.14020 0.14020 0.000001000.00000 70 D13 -0.20712 0.20712 0.000001000.00000 71 D14 -0.10750 0.10750 0.000001000.00000 72 D15 -0.11003 0.11003 0.000001000.00000 73 D16 -0.01041 0.01041 0.000001000.00000 74 D17 0.07022 -0.07022 0.000001000.00000 75 D18 0.06751 -0.06751 0.000001000.00000 76 D19 -0.00386 0.00386 0.000001000.00000 77 D20 -0.00271 0.00271 0.000001000.00000 78 D21 -0.00990 0.00990 0.000001000.00000 79 D22 -0.00214 0.00214 0.000001000.00000 80 D23 -0.00099 0.00099 0.000001000.00000 81 D24 -0.00818 0.00818 0.000001000.00000 82 D25 -0.00688 0.00688 0.000001000.00000 83 D26 -0.00573 0.00573 0.000001000.00000 84 D27 -0.01292 0.01292 0.000001000.00000 85 D28 -0.16065 0.16065 0.000001000.00000 86 D29 -0.15567 0.15567 0.000001000.00000 87 D30 0.17280 -0.17280 0.000001000.00000 88 D31 0.17901 -0.17901 0.000001000.00000 89 D32 0.17328 -0.17328 0.000001000.00000 90 D33 0.18092 -0.18092 0.000001000.00000 91 D34 0.18713 -0.18713 0.000001000.00000 92 D35 0.18140 -0.18140 0.000001000.00000 93 D36 0.18149 -0.18149 0.000001000.00000 94 D37 0.18770 -0.18770 0.000001000.00000 95 D38 0.18197 -0.18197 0.000001000.00000 96 D39 -0.11163 0.11163 0.000001000.00000 97 D40 -0.15738 0.15738 0.000001000.00000 98 D41 -0.05776 0.05776 0.000001000.00000 99 D42 -0.16137 0.16137 0.000001000.00000 100 D43 -0.06428 0.06428 0.000001000.00000 RFO step: Lambda0=1.121487983D-04 Lambda=-1.61734167D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.02859177 RMS(Int)= 0.00052657 Iteration 2 RMS(Cart)= 0.00038478 RMS(Int)= 0.00015760 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67551 -0.02221 0.00000 -0.00308 -0.00289 2.67262 R2 4.11344 -0.01310 0.00000 -0.10141 -0.10133 4.01211 R3 4.64785 -0.00376 0.00000 -0.08205 -0.08179 4.56606 R4 4.77460 -0.00169 0.00000 -0.04525 -0.04515 4.72946 R5 2.05356 0.00779 0.00000 0.00494 0.00494 2.05851 R6 2.05429 0.00798 0.00000 0.00289 0.00289 2.05718 R7 2.66419 -0.03936 0.00000 -0.03008 -0.03002 2.63417 R8 2.06214 0.00794 0.00000 0.00292 0.00292 2.06505 R9 5.42803 -0.00696 0.00000 -0.05149 -0.05164 5.37639 R10 2.62903 0.00655 0.00000 0.01058 0.01085 2.63988 R11 2.06377 0.01048 0.00000 0.00281 0.00281 2.06658 R12 6.31927 0.00328 0.00000 -0.06567 -0.06607 6.25319 R13 4.09888 -0.01300 0.00000 -0.07631 -0.07642 4.02246 R14 4.60558 -0.00289 0.00000 -0.04836 -0.04802 4.55755 R15 4.73767 -0.00521 0.00000 -0.05044 -0.05043 4.68725 R16 2.02959 0.01746 0.00000 0.00816 0.00831 2.03790 R17 2.06868 0.00911 0.00000 0.00529 0.00517 2.07385 R18 2.62611 0.01076 0.00000 0.01588 0.01631 2.64243 R19 2.02629 0.01808 0.00000 0.00950 0.00955 2.03584 R20 2.06367 0.00968 0.00000 0.00631 0.00630 2.06998 R21 5.43141 -0.00829 0.00000 -0.06243 -0.06264 5.36878 R22 4.43232 -0.00271 0.00000 -0.02439 -0.02421 4.40811 R23 4.97595 -0.00583 0.00000 -0.06220 -0.06201 4.91394 R24 2.05466 0.01113 0.00000 0.00693 0.00680 2.06147 R25 2.06083 0.00822 0.00000 0.00519 0.00517 2.06601 R26 4.53131 0.00057 0.00000 -0.02827 -0.02822 4.50309 R27 6.18048 0.00197 0.00000 -0.02477 -0.02526 6.15522 A1 2.11689 0.00066 0.00000 -0.00463 -0.00481 2.11208 A2 2.02366 0.00059 0.00000 0.00567 0.00561 2.02927 A3 2.03171 -0.00182 0.00000 -0.00827 -0.00815 2.02356 A4 2.20150 0.00368 0.00000 -0.01295 -0.01303 2.18847 A5 2.04450 -0.00152 0.00000 0.00386 0.00383 2.04833 A6 2.03487 -0.00228 0.00000 0.00804 0.00801 2.04287 A7 2.24281 0.00041 0.00000 -0.01759 -0.01787 2.22494 A8 2.01943 -0.00154 0.00000 0.00993 0.01000 2.02943 A9 2.01897 0.00111 0.00000 0.00683 0.00694 2.02590 A10 2.10415 0.00028 0.00000 0.00049 0.00051 2.10466 A11 1.99010 0.00163 0.00000 0.00344 0.00351 1.99361 A12 2.05554 -0.00223 0.00000 -0.01443 -0.01462 2.04092 A13 2.07815 0.00247 0.00000 0.00433 0.00433 2.08248 A14 2.01696 0.00130 0.00000 -0.00208 -0.00215 2.01480 A15 2.06502 -0.00258 0.00000 -0.01518 -0.01534 2.04968 A16 2.02868 0.00226 0.00000 0.00128 0.00133 2.03001 A17 2.07420 0.00167 0.00000 0.00233 0.00242 2.07662 A18 2.05342 -0.00349 0.00000 -0.01296 -0.01313 2.04029 A19 1.77302 0.00361 0.00000 0.00248 0.00231 1.77533 A20 1.53499 0.00482 0.00000 0.03224 0.03238 1.56737 A21 1.84921 -0.00750 0.00000 -0.02133 -0.02120 1.82801 A22 1.91637 -0.00131 0.00000 -0.00643 -0.00672 1.90964 A23 1.49411 0.00112 0.00000 0.02156 0.02165 1.51576 A24 1.78953 0.00038 0.00000 0.00265 0.00279 1.79232 A25 1.93561 -0.00393 0.00000 0.00556 0.00526 1.94087 A26 1.58914 0.00030 0.00000 0.00878 0.00892 1.59806 A27 1.65281 0.00090 0.00000 0.00849 0.00850 1.66131 A28 1.91623 -0.00617 0.00000 -0.01188 -0.01215 1.90408 A29 1.59804 0.00154 0.00000 0.00313 0.00312 1.60116 A30 1.66705 0.00334 0.00000 0.02470 0.02482 1.69188 D1 0.80106 0.00280 0.00000 0.01197 0.01211 0.81318 D2 -2.41648 0.00088 0.00000 -0.00478 -0.00480 -2.42127 D3 -2.84686 0.00106 0.00000 -0.00554 -0.00539 -2.85225 D4 0.21879 -0.00086 0.00000 -0.02228 -0.02230 0.19649 D5 0.09457 -0.00204 0.00000 -0.01833 -0.01848 0.07609 D6 -3.11826 -0.00251 0.00000 -0.03277 -0.03308 3.13185 D7 -2.97145 -0.00015 0.00000 -0.00152 -0.00146 -2.97291 D8 0.09891 -0.00063 0.00000 -0.01595 -0.01606 0.08286 D9 -1.16054 0.00413 0.00000 0.01941 0.01917 -1.14137 D10 2.52505 0.00540 0.00000 0.04340 0.04311 2.56816 D11 2.05227 0.00469 0.00000 0.03374 0.03364 2.08591 D12 -0.54533 0.00597 0.00000 0.05773 0.05758 -0.48775 D13 2.13119 0.00494 0.00000 -0.00750 -0.00736 2.12383 D14 -0.47897 0.00516 0.00000 0.01442 0.01440 -0.46457 D15 -0.48975 0.00342 0.00000 0.02226 0.02233 -0.46742 D16 -3.09991 0.00364 0.00000 0.04418 0.04409 -3.05582 D17 -0.85167 -0.00540 0.00000 -0.02701 -0.02686 -0.87853 D18 2.21397 -0.00732 0.00000 -0.04376 -0.04377 2.17020 D19 1.07901 0.00192 0.00000 0.02279 0.02287 1.10188 D20 -3.13297 0.00363 0.00000 0.02280 0.02287 -3.11010 D21 -1.07394 0.00057 0.00000 0.01215 0.01227 -1.06167 D22 -1.04234 -0.00010 0.00000 0.02027 0.02012 -1.02222 D23 1.02887 0.00160 0.00000 0.02028 0.02013 1.04899 D24 3.08790 -0.00145 0.00000 0.00964 0.00952 3.09742 D25 -3.08285 0.00113 0.00000 0.02141 0.02147 -3.06138 D26 -1.01165 0.00284 0.00000 0.02142 0.02148 -0.99017 D27 1.04738 -0.00022 0.00000 0.01077 0.01087 1.05825 D28 0.52854 0.00481 0.00000 0.04224 0.04194 0.57048 D29 -2.54184 0.00537 0.00000 0.05657 0.05641 -2.48543 D30 -0.09598 -0.00065 0.00000 -0.04170 -0.04176 -0.13774 D31 2.03010 0.00119 0.00000 -0.03145 -0.03138 1.99872 D32 -2.18444 -0.00131 0.00000 -0.04525 -0.04523 -2.22966 D33 2.01501 -0.00009 0.00000 -0.03393 -0.03399 1.98102 D34 -2.14210 0.00175 0.00000 -0.02368 -0.02361 -2.16571 D35 -0.07345 -0.00075 0.00000 -0.03747 -0.03746 -0.11091 D36 -2.21749 -0.00213 0.00000 -0.04410 -0.04416 -2.26165 D37 -0.09141 -0.00029 0.00000 -0.03384 -0.03378 -0.12519 D38 1.97724 -0.00279 0.00000 -0.04764 -0.04762 1.92961 D39 -0.56224 0.00336 0.00000 0.00703 0.00714 -0.55510 D40 -2.34423 0.00401 0.00000 0.00954 0.00979 -2.33444 D41 1.32880 0.00423 0.00000 0.03145 0.03155 1.36035 D42 -2.37001 0.00429 0.00000 -0.01001 -0.01001 -2.38002 D43 1.29223 0.00277 0.00000 0.01975 0.01968 1.31191 Item Value Threshold Converged? Maximum Force 0.039362 0.000450 NO RMS Force 0.006897 0.000300 NO Maximum Displacement 0.097456 0.001800 NO RMS Displacement 0.028628 0.001200 NO Predicted change in Energy=-9.639717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247278 1.832184 1.317759 2 6 0 -1.660233 1.872205 1.271163 3 6 0 -2.484951 0.821050 0.873687 4 6 0 -2.101226 -0.477907 0.531670 5 6 0 -0.401292 -1.039795 1.682943 6 6 0 0.097693 0.044964 2.410670 7 1 0 -3.561293 1.012159 0.903654 8 1 0 -2.150158 2.770423 1.655017 9 1 0 1.177868 0.193735 2.377349 10 1 0 -0.415497 0.349267 3.326806 11 1 0 -0.963084 -1.804045 2.193760 12 1 0 0.203366 -1.347560 0.822980 13 1 0 0.330561 1.430746 0.486158 14 1 0 0.237797 2.612129 1.902107 15 1 0 -1.495272 -0.659084 -0.341809 16 1 0 -2.836481 -1.248800 0.795275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414290 0.000000 3 C 2.495350 1.393942 0.000000 4 C 3.064569 2.502869 1.396964 0.000000 5 C 2.899197 3.199100 2.908483 2.128597 0.000000 6 C 2.123115 2.779854 3.103977 2.939265 1.398311 7 H 3.438986 2.118672 1.093588 2.119072 3.847520 8 H 2.148253 1.092779 2.126645 3.437434 4.192502 9 H 2.416255 3.477891 4.008835 3.822314 2.120741 10 H 2.502721 2.845062 3.243919 3.367297 2.152204 11 H 3.808138 3.853831 3.309047 2.411753 1.077321 12 H 3.249409 3.747100 3.454343 2.480383 1.095385 13 H 1.089316 2.185035 2.906718 3.091701 2.841034 14 H 1.088611 2.132626 3.417451 4.110651 3.713895 15 H 3.243157 3.006046 2.155850 1.078411 2.332671 16 H 4.058254 3.369081 2.100952 1.097435 2.600343 6 7 8 9 10 6 C 0.000000 7 H 4.073664 0.000000 8 H 3.612751 2.376414 0.000000 9 H 1.090881 5.030034 4.270461 0.000000 10 H 1.093284 4.025808 3.415542 1.861309 0.000000 11 H 2.142692 4.043027 4.756590 2.934024 2.494072 12 H 2.114486 4.443809 4.815511 2.396103 3.087290 13 H 2.382932 3.936501 3.052037 2.413447 3.129773 14 H 2.620801 4.241450 2.405918 2.637843 2.752654 15 H 3.257201 2.934736 4.022152 3.907274 3.954924 16 H 3.590641 2.376770 4.167056 4.549600 3.850147 11 12 13 14 15 11 H 0.000000 12 H 1.856885 0.000000 13 H 3.879857 2.801538 0.000000 14 H 4.585822 4.104247 1.846397 0.000000 15 H 2.832538 2.171659 2.895960 4.328917 0.000000 16 H 2.402847 3.041577 4.160009 5.057968 1.854607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358367 -1.497447 0.448163 2 6 0 -1.345222 -0.681014 -0.151646 3 6 0 -1.325322 0.712216 -0.191496 4 6 0 -0.313739 1.561250 0.263864 5 6 0 1.575204 0.615954 0.000743 6 6 0 1.423226 -0.714773 -0.400932 7 1 0 -2.162842 1.193927 -0.703792 8 1 0 -2.146641 -1.182428 -0.699805 9 1 0 2.035353 -1.450695 0.122270 10 1 0 1.177023 -0.928279 -1.444517 11 1 0 1.876954 1.354357 -0.723362 12 1 0 1.903286 0.760488 1.035799 13 1 0 0.023593 -1.276344 1.444069 14 1 0 -0.363160 -2.547850 0.162322 15 1 0 -0.073712 1.615050 1.313846 16 1 0 -0.204532 2.484664 -0.319012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2708449 3.7040257 2.2392003 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 122.9824308475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.447425 Diff= 0.511D+01 RMSDP= 0.243D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 4.021313 Diff=-0.543D+01 RMSDP= 0.604D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.647178 Diff=-0.374D+00 RMSDP= 0.278D-02. It= 4 PL= 0.155D-02 DiagD=F ESCF= 3.593678 Diff=-0.535D-01 RMSDP= 0.607D-03. It= 5 PL= 0.728D-03 DiagD=F ESCF= 3.605857 Diff= 0.122D-01 RMSDP= 0.442D-03. It= 6 PL= 0.369D-03 DiagD=F ESCF= 3.604882 Diff=-0.975D-03 RMSDP= 0.650D-03. It= 7 PL= 0.133D-03 DiagD=F ESCF= 3.603383 Diff=-0.150D-02 RMSDP= 0.187D-03. It= 8 PL= 0.112D-03 DiagD=F ESCF= 3.603783 Diff= 0.400D-03 RMSDP= 0.145D-03. 3-point extrapolation. It= 9 PL= 0.919D-04 DiagD=F ESCF= 3.603682 Diff=-0.100D-03 RMSDP= 0.500D-03. It= 10 PL= 0.453D-03 DiagD=F ESCF= 3.603657 Diff=-0.253D-04 RMSDP= 0.157D-03. It= 11 PL= 0.101D-03 DiagD=F ESCF= 3.603711 Diff= 0.544D-04 RMSDP= 0.122D-03. It= 12 PL= 0.813D-04 DiagD=F ESCF= 3.603640 Diff=-0.718D-04 RMSDP= 0.428D-03. It= 13 PL= 0.774D-05 DiagD=F ESCF= 3.603147 Diff=-0.493D-03 RMSDP= 0.233D-05. It= 14 PL= 0.556D-05 DiagD=F ESCF= 3.603533 Diff= 0.386D-03 RMSDP= 0.222D-05. It= 15 PL= 0.311D-05 DiagD=F ESCF= 3.603533 Diff=-0.244D-07 RMSDP= 0.363D-05. It= 16 PL= 0.100D-05 DiagD=F ESCF= 3.603533 Diff=-0.436D-07 RMSDP= 0.782D-06. It= 17 PL= 0.753D-06 DiagD=F ESCF= 3.603533 Diff= 0.173D-07 RMSDP= 0.595D-06. 3-point extrapolation. It= 18 PL= 0.565D-06 DiagD=F ESCF= 3.603533 Diff=-0.170D-08 RMSDP= 0.163D-05. It= 19 PL= 0.230D-05 DiagD=F ESCF= 3.603533 Diff=-0.665D-09 RMSDP= 0.670D-06. It= 20 PL= 0.635D-06 DiagD=F ESCF= 3.603533 Diff= 0.137D-08 RMSDP= 0.520D-06. It= 21 PL= 0.482D-06 DiagD=F ESCF= 3.603533 Diff=-0.129D-08 RMSDP= 0.154D-05. It= 22 PL= 0.103D-06 DiagD=F ESCF= 3.603533 Diff=-0.667D-08 RMSDP= 0.570D-07. Energy= 0.132429986151 NIter= 23. Dipole moment= 0.197983 -0.013422 0.027852 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016860880 -0.033637948 0.014400638 2 6 -0.001621055 -0.028088590 -0.016368824 3 6 0.021155837 0.033074453 0.011181483 4 6 0.025536022 -0.006873672 0.021792687 5 6 -0.023649282 0.016358894 -0.022790468 6 6 -0.006413055 0.031621509 -0.010455729 7 1 -0.009139125 0.000066339 0.007481534 8 1 -0.003271467 0.005275936 0.004236035 9 1 0.006708387 0.006787385 0.000528426 10 1 0.000149897 0.000978989 0.004497632 11 1 -0.010648183 -0.010280828 0.004690914 12 1 0.001602923 -0.006810194 -0.002863850 13 1 0.001772022 -0.002866958 -0.005737458 14 1 0.006222539 0.003064874 0.004432419 15 1 0.008972216 -0.002593212 -0.011457298 16 1 -0.000516796 -0.006076976 -0.003568141 ------------------------------------------------------------------- Cartesian Forces: Max 0.033637948 RMS 0.013698693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031948473 RMS 0.006041094 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 --- -0.06515 -0.00220 0.01200 0.01479 0.01783 Eigenvalues --- 0.02058 0.02617 0.02854 0.02856 0.03732 Eigenvalues --- 0.03877 0.04104 0.04695 0.05026 0.05151 Eigenvalues --- 0.05780 0.06645 0.07459 0.07602 0.07724 Eigenvalues --- 0.08202 0.08447 0.08824 0.09493 0.10098 Eigenvalues --- 0.15935 0.16095 0.19201 0.30856 0.31531 Eigenvalues --- 0.32174 0.33064 0.34144 0.35210 0.36081 Eigenvalues --- 0.37027 0.37229 0.37316 0.37570 0.39193 Eigenvalues --- 0.39707 0.415631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11219 0.42897 0.22601 0.19552 -0.01638 R6 R7 R8 R9 R10 1 -0.00473 0.10852 -0.00278 0.10025 -0.09276 R11 R12 R13 R14 R15 1 -0.00329 0.03003 0.36806 0.17544 0.19698 R16 R17 R18 R19 R20 1 -0.01195 -0.01755 -0.11236 -0.01433 -0.01635 R21 R22 R23 R24 R25 1 0.11631 0.11209 0.25846 -0.01720 -0.01873 R26 R27 A1 A2 A3 1 0.12941 -0.05180 0.04400 0.00899 0.01837 A4 A5 A6 A7 A8 1 0.03244 -0.00599 -0.02437 0.01579 -0.01731 A9 A10 A11 A12 A13 1 0.00311 0.04363 0.02803 0.02049 0.03864 A14 A15 A16 A17 A18 1 0.03425 0.02083 0.03960 0.03405 0.02276 A19 A20 A21 A22 A23 1 -0.02182 -0.13341 0.01717 -0.01262 -0.11282 A24 A25 A26 A27 A28 1 -0.04008 -0.02097 -0.08192 -0.07070 0.00689 A29 A30 D1 D2 D3 1 -0.08206 -0.10399 -0.17218 -0.14612 -0.02152 D4 D5 D6 D7 D8 1 0.00454 0.01107 0.03447 -0.01578 0.00761 D9 D10 D11 D12 D13 1 0.18559 0.01485 0.16309 -0.00764 0.24071 D14 D15 D16 D17 D18 1 0.05540 0.06199 -0.12332 -0.01068 0.01538 D19 D20 D21 D22 D23 1 -0.02174 -0.01110 -0.01071 -0.03205 -0.02141 D24 D25 D26 D27 D28 1 -0.02102 -0.01431 -0.00367 -0.00328 0.05648 D29 D30 D31 D32 D33 1 0.03399 -0.04451 -0.04659 -0.04074 -0.04247 D34 D35 D36 D37 D38 1 -0.04455 -0.03870 -0.04889 -0.05097 -0.04512 D39 D40 D41 D42 D43 1 0.06665 0.14348 -0.04183 0.16388 -0.01484 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02933 -0.11219 -0.02894 -0.06515 2 R2 -0.24770 0.42897 -0.01504 -0.00220 3 R3 -0.14120 0.22601 -0.00105 0.01200 4 R4 -0.13451 0.19552 0.00028 0.01479 5 R5 0.00147 -0.01638 -0.00021 0.01783 6 R6 0.00078 -0.00473 -0.00510 0.02058 7 R7 -0.03767 0.10852 -0.00160 0.02617 8 R8 0.00096 -0.00278 0.00139 0.02854 9 R9 -0.04882 0.10025 0.00082 0.02856 10 R10 0.02650 -0.09276 -0.00291 0.03732 11 R11 0.00099 -0.00329 -0.00173 0.03877 12 R12 0.06589 0.03003 0.00216 0.04104 13 R13 -0.23542 0.36806 -0.00336 0.04695 14 R14 -0.14540 0.17544 0.00181 0.05026 15 R15 -0.13795 0.19698 0.00229 0.05151 16 R16 -0.00235 -0.01195 0.00295 0.05780 17 R17 0.00104 -0.01755 0.00152 0.06645 18 R18 0.02418 -0.11236 -0.00041 0.07459 19 R19 -0.00188 -0.01433 -0.00038 0.07602 20 R20 -0.00019 -0.01635 0.00035 0.07724 21 R21 -0.08881 0.11631 -0.00114 0.08202 22 R22 -0.10145 0.11209 0.00062 0.08447 23 R23 -0.20008 0.25846 0.00303 0.08824 24 R24 0.00042 -0.01720 -0.00710 0.09493 25 R25 0.00040 -0.01873 0.00452 0.10098 26 R26 -0.10087 0.12941 -0.00032 0.15935 27 R27 0.08551 -0.05180 -0.00005 0.16095 28 A1 -0.01947 0.04400 -0.00442 0.19201 29 A2 -0.01462 0.00899 0.01095 0.30856 30 A3 -0.01429 0.01837 -0.00548 0.31531 31 A4 0.00137 0.03244 0.00702 0.32174 32 A5 -0.00046 -0.00599 -0.00110 0.33064 33 A6 -0.00109 -0.02437 -0.00053 0.34144 34 A7 0.00939 0.01579 0.02176 0.35210 35 A8 -0.00466 -0.01731 0.00379 0.36081 36 A9 -0.00501 0.00311 0.02013 0.37027 37 A10 -0.01687 0.04363 0.00120 0.37229 38 A11 -0.02397 0.02803 0.01352 0.37316 39 A12 -0.01242 0.02049 -0.01337 0.37570 40 A13 -0.01442 0.03864 0.02434 0.39193 41 A14 -0.02322 0.03425 -0.01571 0.39707 42 A15 -0.01312 0.02083 -0.01044 0.41563 43 A16 -0.01604 0.03960 0.000001000.00000 44 A17 -0.01722 0.03405 0.000001000.00000 45 A18 -0.01814 0.02276 0.000001000.00000 46 A19 0.02721 -0.02182 0.000001000.00000 47 A20 0.06476 -0.13341 0.000001000.00000 48 A21 0.00244 0.01717 0.000001000.00000 49 A22 0.02913 -0.01262 0.000001000.00000 50 A23 0.05836 -0.11282 0.000001000.00000 51 A24 0.00836 -0.04008 0.000001000.00000 52 A25 0.01540 -0.02097 0.000001000.00000 53 A26 0.03682 -0.08192 0.000001000.00000 54 A27 0.04159 -0.07070 0.000001000.00000 55 A28 -0.00013 0.00689 0.000001000.00000 56 A29 0.04399 -0.08206 0.000001000.00000 57 A30 0.05085 -0.10399 0.000001000.00000 58 D1 0.15783 -0.17218 0.000001000.00000 59 D2 0.15537 -0.14612 0.000001000.00000 60 D3 0.05486 -0.02152 0.000001000.00000 61 D4 0.05241 0.00454 0.000001000.00000 62 D5 0.02308 0.01107 0.000001000.00000 63 D6 0.01864 0.03447 0.000001000.00000 64 D7 0.02549 -0.01578 0.000001000.00000 65 D8 0.02105 0.00761 0.000001000.00000 66 D9 -0.24229 0.18559 0.000001000.00000 67 D10 -0.14308 0.01485 0.000001000.00000 68 D11 -0.23787 0.16309 0.000001000.00000 69 D12 -0.13867 -0.00764 0.000001000.00000 70 D13 -0.20735 0.24071 0.000001000.00000 71 D14 -0.10668 0.05540 0.000001000.00000 72 D15 -0.10983 0.06199 0.000001000.00000 73 D16 -0.00916 -0.12332 0.000001000.00000 74 D17 0.06841 -0.01068 0.000001000.00000 75 D18 0.06596 0.01538 0.000001000.00000 76 D19 -0.00310 -0.02174 0.000001000.00000 77 D20 -0.00238 -0.01110 0.000001000.00000 78 D21 -0.00908 -0.01071 0.000001000.00000 79 D22 -0.00210 -0.03205 0.000001000.00000 80 D23 -0.00138 -0.02141 0.000001000.00000 81 D24 -0.00808 -0.02102 0.000001000.00000 82 D25 -0.00650 -0.01431 0.000001000.00000 83 D26 -0.00578 -0.00367 0.000001000.00000 84 D27 -0.01248 -0.00328 0.000001000.00000 85 D28 -0.15838 0.05648 0.000001000.00000 86 D29 -0.15396 0.03399 0.000001000.00000 87 D30 0.17167 -0.04451 0.000001000.00000 88 D31 0.17754 -0.04659 0.000001000.00000 89 D32 0.17189 -0.04074 0.000001000.00000 90 D33 0.18012 -0.04247 0.000001000.00000 91 D34 0.18599 -0.04455 0.000001000.00000 92 D35 0.18034 -0.03870 0.000001000.00000 93 D36 0.18092 -0.04889 0.000001000.00000 94 D37 0.18679 -0.05097 0.000001000.00000 95 D38 0.18114 -0.04512 0.000001000.00000 96 D39 -0.11233 0.06665 0.000001000.00000 97 D40 -0.15796 0.14348 0.000001000.00000 98 D41 -0.05729 -0.04183 0.000001000.00000 99 D42 -0.16171 0.16388 0.000001000.00000 100 D43 -0.06419 -0.01484 0.000001000.00000 RFO step: Lambda0=1.099822392D-02 Lambda=-2.06674940D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.03162487 RMS(Int)= 0.00084047 Iteration 2 RMS(Cart)= 0.00066252 RMS(Int)= 0.00027468 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00027468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67262 -0.01005 0.00000 -0.01679 -0.01671 2.65591 R2 4.01211 -0.01723 0.00000 0.00892 0.00904 4.02114 R3 4.56606 -0.00524 0.00000 -0.00279 -0.00268 4.56338 R4 4.72946 -0.00378 0.00000 0.01559 0.01575 4.74521 R5 2.05851 0.00762 0.00000 0.00591 0.00588 2.06439 R6 2.05718 0.00735 0.00000 0.00612 0.00612 2.06329 R7 2.63417 -0.03195 0.00000 -0.00172 -0.00177 2.63240 R8 2.06505 0.00729 0.00000 0.00658 0.00658 2.07164 R9 5.37639 -0.00569 0.00000 -0.00899 -0.00884 5.36755 R10 2.63988 0.00959 0.00000 -0.00370 -0.00312 2.63676 R11 2.06658 0.00921 0.00000 0.00663 0.00663 2.07321 R12 6.25319 0.00306 0.00000 -0.04696 -0.04801 6.20518 R13 4.02246 -0.01589 0.00000 0.02344 0.02332 4.04578 R14 4.55755 -0.00442 0.00000 0.01690 0.01751 4.57507 R15 4.68725 -0.00612 0.00000 0.01137 0.01148 4.69872 R16 2.03790 0.01465 0.00000 0.01089 0.01110 2.04900 R17 2.07385 0.00803 0.00000 0.00371 0.00354 2.07740 R18 2.64243 0.01249 0.00000 -0.00425 -0.00352 2.63890 R19 2.03584 0.01559 0.00000 0.01249 0.01272 2.04857 R20 2.06998 0.00822 0.00000 0.00422 0.00416 2.07414 R21 5.36878 -0.00642 0.00000 -0.00915 -0.00928 5.35950 R22 4.40811 -0.00351 0.00000 0.01679 0.01719 4.42530 R23 4.91394 -0.00709 0.00000 0.02216 0.02244 4.93638 R24 2.06147 0.01006 0.00000 0.00700 0.00695 2.06841 R25 2.06601 0.00744 0.00000 0.00347 0.00334 2.06935 R26 4.50309 -0.00080 0.00000 0.01843 0.01852 4.52161 R27 6.15522 0.00348 0.00000 -0.03401 -0.03488 6.12034 A1 2.11208 -0.00039 0.00000 0.00475 0.00473 2.11681 A2 2.02927 0.00041 0.00000 0.00619 0.00614 2.03541 A3 2.02356 -0.00151 0.00000 -0.00370 -0.00376 2.01980 A4 2.18847 0.00185 0.00000 -0.00648 -0.00686 2.18161 A5 2.04833 -0.00111 0.00000 0.00191 0.00208 2.05042 A6 2.04287 -0.00084 0.00000 0.00421 0.00440 2.04727 A7 2.22494 -0.00011 0.00000 -0.01635 -0.01718 2.20776 A8 2.02943 -0.00046 0.00000 0.00858 0.00896 2.03839 A9 2.02590 0.00057 0.00000 0.00771 0.00813 2.03403 A10 2.10466 -0.00052 0.00000 0.00882 0.00884 2.11350 A11 1.99361 0.00036 0.00000 0.00573 0.00584 1.99945 A12 2.04092 -0.00150 0.00000 -0.00571 -0.00591 2.03501 A13 2.08248 0.00116 0.00000 0.01139 0.01155 2.09403 A14 2.01480 -0.00024 0.00000 -0.00077 -0.00073 2.01407 A15 2.04968 -0.00162 0.00000 -0.00493 -0.00514 2.04453 A16 2.03001 0.00050 0.00000 0.00501 0.00502 2.03503 A17 2.07662 0.00046 0.00000 0.00585 0.00591 2.08253 A18 2.04029 -0.00253 0.00000 -0.00437 -0.00441 2.03588 A19 1.77533 0.00253 0.00000 -0.00391 -0.00403 1.77130 A20 1.56737 0.00603 0.00000 0.00426 0.00425 1.57162 A21 1.82801 -0.00587 0.00000 -0.01497 -0.01483 1.81318 A22 1.90964 -0.00118 0.00000 -0.01103 -0.01163 1.89802 A23 1.51576 0.00245 0.00000 -0.00458 -0.00432 1.51144 A24 1.79232 0.00154 0.00000 -0.00086 -0.00057 1.79175 A25 1.94087 -0.00240 0.00000 0.00061 -0.00005 1.94083 A26 1.59806 0.00137 0.00000 -0.00554 -0.00516 1.59289 A27 1.66131 0.00219 0.00000 -0.00671 -0.00654 1.65477 A28 1.90408 -0.00465 0.00000 -0.00850 -0.00881 1.89527 A29 1.60116 0.00294 0.00000 -0.00778 -0.00773 1.59343 A30 1.69188 0.00445 0.00000 0.00327 0.00334 1.69521 D1 0.81318 0.00397 0.00000 -0.03100 -0.03089 0.78229 D2 -2.42127 0.00262 0.00000 -0.03544 -0.03552 -2.45679 D3 -2.85225 0.00051 0.00000 -0.01732 -0.01715 -2.86940 D4 0.19649 -0.00084 0.00000 -0.02177 -0.02178 0.17471 D5 0.07609 -0.00184 0.00000 -0.01411 -0.01418 0.06191 D6 3.13185 -0.00194 0.00000 -0.01450 -0.01486 3.11700 D7 -2.97291 -0.00048 0.00000 -0.00957 -0.00944 -2.98235 D8 0.08286 -0.00058 0.00000 -0.00996 -0.01013 0.07273 D9 -1.14137 0.00175 0.00000 0.07237 0.07203 -1.06934 D10 2.56816 0.00517 0.00000 0.05853 0.05802 2.62618 D11 2.08591 0.00189 0.00000 0.07272 0.07267 2.15858 D12 -0.48775 0.00531 0.00000 0.05888 0.05866 -0.42909 D13 2.12383 0.00015 0.00000 0.04788 0.04794 2.17177 D14 -0.46457 0.00385 0.00000 0.03730 0.03708 -0.42749 D15 -0.46742 0.00198 0.00000 0.03914 0.03915 -0.42828 D16 -3.05582 0.00568 0.00000 0.02855 0.02828 -3.02754 D17 -0.87853 -0.00476 0.00000 -0.03499 -0.03478 -0.91331 D18 2.17020 -0.00611 0.00000 -0.03943 -0.03941 2.13080 D19 1.10188 0.00196 0.00000 0.01324 0.01314 1.11502 D20 -3.11010 0.00267 0.00000 0.01355 0.01353 -3.09657 D21 -1.06167 0.00099 0.00000 0.00826 0.00820 -1.05347 D22 -1.02222 0.00059 0.00000 0.00781 0.00776 -1.01446 D23 1.04899 0.00130 0.00000 0.00813 0.00815 1.05714 D24 3.09742 -0.00038 0.00000 0.00283 0.00281 3.10024 D25 -3.06138 0.00115 0.00000 0.01236 0.01234 -3.04905 D26 -0.99017 0.00186 0.00000 0.01267 0.01272 -0.97745 D27 1.05825 0.00018 0.00000 0.00738 0.00739 1.06564 D28 0.57048 0.00380 0.00000 0.06343 0.06291 0.63339 D29 -2.48543 0.00395 0.00000 0.06378 0.06355 -2.42188 D30 -0.13774 -0.00137 0.00000 -0.06943 -0.06951 -0.20725 D31 1.99872 -0.00011 0.00000 -0.05928 -0.05919 1.93953 D32 -2.22966 -0.00141 0.00000 -0.06542 -0.06542 -2.29509 D33 1.98102 -0.00118 0.00000 -0.06339 -0.06336 1.91765 D34 -2.16571 0.00009 0.00000 -0.05323 -0.05304 -2.21875 D35 -0.11091 -0.00121 0.00000 -0.05937 -0.05928 -0.17019 D36 -2.26165 -0.00208 0.00000 -0.07032 -0.07042 -2.33207 D37 -0.12519 -0.00081 0.00000 -0.06017 -0.06010 -0.18529 D38 1.92961 -0.00212 0.00000 -0.06631 -0.06634 1.86328 D39 -0.55510 0.00197 0.00000 0.03547 0.03551 -0.51959 D40 -2.33444 0.00088 0.00000 0.04748 0.04766 -2.28678 D41 1.36035 0.00458 0.00000 0.03690 0.03680 1.39715 D42 -2.38002 0.00123 0.00000 0.03587 0.03579 -2.34422 D43 1.31191 0.00306 0.00000 0.02712 0.02700 1.33891 Item Value Threshold Converged? Maximum Force 0.031948 0.000450 NO RMS Force 0.006041 0.000300 NO Maximum Displacement 0.146822 0.001800 NO RMS Displacement 0.031764 0.001200 NO Predicted change in Energy=-3.315190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258885 1.821888 1.295330 2 6 0 -1.663565 1.866254 1.281888 3 6 0 -2.492233 0.818812 0.886102 4 6 0 -2.087633 -0.461297 0.505946 5 6 0 -0.411633 -1.038207 1.706697 6 6 0 0.098437 0.049903 2.417974 7 1 0 -3.573603 0.991935 0.951573 8 1 0 -2.145434 2.759944 1.695306 9 1 0 1.180635 0.205491 2.366061 10 1 0 -0.400092 0.369716 3.339018 11 1 0 -1.004760 -1.788722 2.216697 12 1 0 0.198414 -1.373660 0.858162 13 1 0 0.303562 1.405070 0.456694 14 1 0 0.249759 2.601059 1.866561 15 1 0 -1.442714 -0.612929 -0.352400 16 1 0 -2.819733 -1.253588 0.717580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405445 0.000000 3 C 2.482231 1.393008 0.000000 4 C 3.029915 2.489862 1.395313 0.000000 5 C 2.893561 3.191189 2.907024 2.140935 0.000000 6 C 2.127896 2.773892 3.106352 2.948912 1.396448 7 H 3.434290 2.126449 1.097096 2.125693 3.832720 8 H 2.144527 1.096263 2.131448 3.434284 4.175181 9 H 2.414835 3.467426 4.007044 3.819190 2.125291 10 H 2.511057 2.840383 3.255078 3.400688 2.155656 11 H 3.800231 3.829718 3.283639 2.421021 1.084054 12 H 3.257570 3.760791 3.470920 2.486458 1.097587 13 H 1.092427 2.182482 2.888695 3.033738 2.836126 14 H 1.091847 2.131335 3.414121 4.085670 3.702330 15 H 3.169353 2.977586 2.164546 1.084283 2.341766 16 H 4.043549 3.374697 2.104874 1.099311 2.612219 6 7 8 9 10 6 C 0.000000 7 H 4.064682 0.000000 8 H 3.591870 2.391372 0.000000 9 H 1.094557 5.022156 4.247102 0.000000 10 H 1.095051 4.019729 3.385439 1.863415 0.000000 11 H 2.153624 3.991434 4.718405 2.962288 2.506807 12 H 2.114128 4.453411 4.825050 2.394208 3.090666 13 H 2.392734 3.930394 3.060625 2.419490 3.142433 14 H 2.614451 4.247891 2.406558 2.618163 2.751241 15 H 3.238744 2.969279 4.007890 3.865462 3.959699 16 H 3.620241 2.380219 4.185578 4.566109 3.919403 11 12 13 14 15 11 H 0.000000 12 H 1.861591 0.000000 13 H 3.874226 2.809550 0.000000 14 H 4.578929 4.100962 1.849598 0.000000 15 H 2.859117 2.176573 2.788625 4.256521 0.000000 16 H 2.414094 3.023804 4.109927 5.059668 1.857817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323454 -1.485104 0.467496 2 6 0 -1.317605 -0.717848 -0.163582 3 6 0 -1.342760 0.674130 -0.210882 4 6 0 -0.368737 1.539206 0.288938 5 6 0 1.557973 0.658466 -0.020396 6 6 0 1.446059 -0.681092 -0.398720 7 1 0 -2.172051 1.135301 -0.761535 8 1 0 -2.083754 -1.254298 -0.735446 9 1 0 2.068332 -1.397894 0.146281 10 1 0 1.211336 -0.926466 -1.439793 11 1 0 1.809866 1.410754 -0.759169 12 1 0 1.903704 0.830147 1.007073 13 1 0 0.045598 -1.227343 1.462863 14 1 0 -0.284477 -2.544779 0.207305 15 1 0 -0.121140 1.553774 1.344473 16 1 0 -0.286268 2.494255 -0.249175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2921930 3.6916237 2.2551979 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.0405842766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.360832 Diff= 0.502D+01 RMSDP= 0.243D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 3.929882 Diff=-0.543D+01 RMSDP= 0.600D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.558566 Diff=-0.371D+00 RMSDP= 0.267D-02. It= 4 PL= 0.150D-02 DiagD=F ESCF= 3.507757 Diff=-0.508D-01 RMSDP= 0.457D-03. It= 5 PL= 0.709D-03 DiagD=F ESCF= 3.520254 Diff= 0.125D-01 RMSDP= 0.314D-03. It= 6 PL= 0.364D-03 DiagD=F ESCF= 3.519752 Diff=-0.502D-03 RMSDP= 0.432D-03. It= 7 PL= 0.158D-03 DiagD=F ESCF= 3.519077 Diff=-0.675D-03 RMSDP= 0.132D-03. It= 8 PL= 0.112D-03 DiagD=F ESCF= 3.519234 Diff= 0.156D-03 RMSDP= 0.103D-03. 3-point extrapolation. It= 9 PL= 0.832D-04 DiagD=F ESCF= 3.519183 Diff=-0.511D-04 RMSDP= 0.318D-03. It= 10 PL= 0.367D-03 DiagD=F ESCF= 3.519167 Diff=-0.156D-04 RMSDP= 0.114D-03. It= 11 PL= 0.920D-04 DiagD=F ESCF= 3.519200 Diff= 0.330D-04 RMSDP= 0.883D-04. It= 12 PL= 0.688D-04 DiagD=F ESCF= 3.519162 Diff=-0.377D-04 RMSDP= 0.285D-03. It= 13 PL= 0.589D-05 DiagD=F ESCF= 3.518938 Diff=-0.225D-03 RMSDP= 0.482D-05. It= 14 PL= 0.342D-05 DiagD=F ESCF= 3.519105 Diff= 0.167D-03 RMSDP= 0.418D-05. It= 15 PL= 0.201D-05 DiagD=F ESCF= 3.519105 Diff=-0.855D-07 RMSDP= 0.812D-05. It= 16 PL= 0.167D-05 DiagD=F ESCF= 3.519105 Diff=-0.211D-06 RMSDP= 0.141D-05. 4-point extrapolation. It= 17 PL= 0.104D-05 DiagD=F ESCF= 3.519105 Diff= 0.988D-07 RMSDP= 0.111D-05. It= 18 PL= 0.175D-05 DiagD=F ESCF= 3.519105 Diff=-0.980D-08 RMSDP= 0.521D-05. It= 19 PL= 0.792D-06 DiagD=F ESCF= 3.519105 Diff=-0.845D-07 RMSDP= 0.627D-06. It= 20 PL= 0.546D-06 DiagD=F ESCF= 3.519105 Diff= 0.821D-07 RMSDP= 0.477D-06. 3-point extrapolation. It= 21 PL= 0.377D-06 DiagD=F ESCF= 3.519105 Diff=-0.111D-08 RMSDP= 0.123D-05. It= 22 PL= 0.144D-05 DiagD=F ESCF= 3.519105 Diff=-0.486D-09 RMSDP= 0.546D-06. It= 23 PL= 0.417D-06 DiagD=F ESCF= 3.519105 Diff= 0.994D-09 RMSDP= 0.422D-06. It= 24 PL= 0.307D-06 DiagD=F ESCF= 3.519105 Diff=-0.872D-09 RMSDP= 0.121D-05. It= 25 PL= 0.635D-07 DiagD=F ESCF= 3.519105 Diff=-0.415D-08 RMSDP= 0.598D-07. Energy= 0.129327250915 NIter= 26. Dipole moment= 0.203190 -0.013945 0.033576 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011469799 -0.026278709 0.012431973 2 6 -0.002521542 -0.020386710 -0.013744344 3 6 0.016596275 0.023677816 0.007493892 4 6 0.018592063 -0.004551799 0.016955288 5 6 -0.017297853 0.013504736 -0.016955822 6 6 -0.005559603 0.022815317 -0.009595807 7 1 -0.005906082 -0.000600315 0.007586700 8 1 -0.002535662 0.003029257 0.003918550 9 1 0.003895207 0.006675482 -0.000190916 10 1 0.000409049 0.000952584 0.002787374 11 1 -0.008842322 -0.005410411 0.002160098 12 1 0.000135063 -0.006240167 -0.001822097 13 1 0.000749988 -0.003195934 -0.003401091 14 1 0.005269574 0.001915178 0.002877808 15 1 0.007696138 -0.001113021 -0.006714182 16 1 0.000789505 -0.004793304 -0.003787422 ------------------------------------------------------------------- Cartesian Forces: Max 0.026278709 RMS 0.010306368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024998271 RMS 0.004585291 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 --- -0.06425 0.00258 0.01210 0.01482 0.01782 Eigenvalues --- 0.02017 0.02615 0.02837 0.02854 0.03703 Eigenvalues --- 0.03913 0.04082 0.04686 0.04992 0.05165 Eigenvalues --- 0.05804 0.06633 0.07479 0.07627 0.07692 Eigenvalues --- 0.08187 0.08421 0.08788 0.09441 0.10044 Eigenvalues --- 0.15928 0.16097 0.19140 0.31142 0.31584 Eigenvalues --- 0.32357 0.33066 0.34157 0.35198 0.36128 Eigenvalues --- 0.37004 0.37230 0.37318 0.37590 0.39137 Eigenvalues --- 0.39676 0.417071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11322 0.43518 0.22781 0.19719 -0.01671 R6 R7 R8 R9 R10 1 -0.00471 0.10366 -0.00299 0.10498 -0.09277 R11 R12 R13 R14 R15 1 -0.00361 0.03779 0.37130 0.17454 0.19846 R16 R17 R18 R19 R20 1 -0.01162 -0.01751 -0.11218 -0.01411 -0.01618 R21 R22 R23 R24 R25 1 0.12044 0.11032 0.25917 -0.01711 -0.01872 R26 R27 A1 A2 A3 1 0.12914 -0.04521 0.04391 0.00889 0.01785 A4 A5 A6 A7 A8 1 0.03294 -0.00499 -0.02575 0.01768 -0.01930 A9 A10 A11 A12 A13 1 0.00320 0.04321 0.02718 0.02050 0.03869 A14 A15 A16 A17 A18 1 0.03472 0.02002 0.03978 0.03381 0.02198 A19 A20 A21 A22 A23 1 -0.02145 -0.13639 0.01690 -0.01216 -0.11454 A24 A25 A26 A27 A28 1 -0.04146 -0.02220 -0.08331 -0.07118 0.00775 A29 A30 D1 D2 D3 1 -0.08344 -0.10632 -0.17233 -0.14633 -0.01744 D4 D5 D6 D7 D8 1 0.00856 0.01353 0.03613 -0.01348 0.00913 D9 D10 D11 D12 D13 1 0.17945 0.00379 0.15788 -0.01779 0.23988 D14 D15 D16 D17 D18 1 0.05039 0.05671 -0.13277 -0.00685 0.01915 D19 D20 D21 D22 D23 1 -0.02445 -0.01306 -0.01301 -0.03411 -0.02272 D24 D25 D26 D27 D28 1 -0.02266 -0.01697 -0.00558 -0.00552 0.04752 D29 D30 D31 D32 D33 1 0.02595 -0.03397 -0.03701 -0.03059 -0.03115 D34 D35 D36 D37 D38 1 -0.03418 -0.02776 -0.03737 -0.04040 -0.03398 D39 D40 D41 D42 D43 1 0.06089 0.13916 -0.05032 0.16160 -0.02157 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02784 -0.11322 -0.02246 -0.06425 2 R2 -0.25459 0.43518 -0.01422 0.00258 3 R3 -0.14712 0.22781 -0.00094 0.01210 4 R4 -0.13790 0.19719 -0.00019 0.01482 5 R5 0.00249 -0.01671 -0.00031 0.01782 6 R6 0.00166 -0.00471 -0.00393 0.02017 7 R7 -0.04002 0.10366 -0.00123 0.02615 8 R8 0.00199 -0.00299 0.00083 0.02837 9 R9 -0.05357 0.10498 0.00101 0.02854 10 R10 0.02437 -0.09277 -0.00239 0.03703 11 R11 0.00206 -0.00361 -0.00116 0.03913 12 R12 0.06720 0.03779 -0.00169 0.04082 13 R13 -0.23978 0.37130 -0.00266 0.04686 14 R14 -0.15162 0.17454 0.00148 0.04992 15 R15 -0.14209 0.19846 0.00178 0.05165 16 R16 -0.00164 -0.01162 0.00219 0.05804 17 R17 0.00239 -0.01751 0.00123 0.06633 18 R18 0.02173 -0.11218 -0.00026 0.07479 19 R19 -0.00137 -0.01411 -0.00030 0.07627 20 R20 0.00089 -0.01618 0.00046 0.07692 21 R21 -0.09360 0.12044 -0.00074 0.08187 22 R22 -0.10514 0.11032 0.00073 0.08421 23 R23 -0.20551 0.25917 0.00335 0.08788 24 R24 0.00146 -0.01711 -0.00507 0.09441 25 R25 0.00162 -0.01872 -0.00339 0.10044 26 R26 -0.10308 0.12914 -0.00054 0.15928 27 R27 0.08778 -0.04521 0.00047 0.16097 28 A1 -0.01872 0.04391 -0.00255 0.19140 29 A2 -0.01408 0.00889 -0.00601 0.31142 30 A3 -0.01418 0.01785 -0.00387 0.31584 31 A4 0.00309 0.03294 0.00617 0.32357 32 A5 -0.00139 -0.00499 -0.00095 0.33066 33 A6 -0.00200 -0.02575 0.00035 0.34157 34 A7 0.01241 0.01768 0.01682 0.35198 35 A8 -0.00611 -0.01930 0.00133 0.36128 36 A9 -0.00662 0.00320 0.01565 0.37004 37 A10 -0.01543 0.04321 0.00122 0.37230 38 A11 -0.02423 0.02718 0.00917 0.37318 39 A12 -0.01239 0.02050 -0.01023 0.37590 40 A13 -0.01370 0.03869 0.01880 0.39137 41 A14 -0.02352 0.03472 -0.00850 0.39676 42 A15 -0.01292 0.02002 -0.00743 0.41707 43 A16 -0.01566 0.03978 0.000001000.00000 44 A17 -0.01633 0.03381 0.000001000.00000 45 A18 -0.01875 0.02198 0.000001000.00000 46 A19 0.02773 -0.02145 0.000001000.00000 47 A20 0.06661 -0.13639 0.000001000.00000 48 A21 -0.00001 0.01690 0.000001000.00000 49 A22 0.03146 -0.01216 0.000001000.00000 50 A23 0.05785 -0.11454 0.000001000.00000 51 A24 0.00704 -0.04146 0.000001000.00000 52 A25 0.01855 -0.02220 0.000001000.00000 53 A26 0.03502 -0.08331 0.000001000.00000 54 A27 0.04090 -0.07118 0.000001000.00000 55 A28 0.00003 0.00775 0.000001000.00000 56 A29 0.04343 -0.08344 0.000001000.00000 57 A30 0.05215 -0.10632 0.000001000.00000 58 D1 0.15860 -0.17233 0.000001000.00000 59 D2 0.15468 -0.14633 0.000001000.00000 60 D3 0.05468 -0.01744 0.000001000.00000 61 D4 0.05077 0.00856 0.000001000.00000 62 D5 0.02200 0.01353 0.000001000.00000 63 D6 0.01688 0.03613 0.000001000.00000 64 D7 0.02588 -0.01348 0.000001000.00000 65 D8 0.02076 0.00913 0.000001000.00000 66 D9 -0.23977 0.17945 0.000001000.00000 67 D10 -0.13858 0.00379 0.000001000.00000 68 D11 -0.23468 0.15788 0.000001000.00000 69 D12 -0.13349 -0.01779 0.000001000.00000 70 D13 -0.20717 0.23988 0.000001000.00000 71 D14 -0.10440 0.05039 0.000001000.00000 72 D15 -0.10803 0.05671 0.000001000.00000 73 D16 -0.00526 -0.13277 0.000001000.00000 74 D17 0.06600 -0.00685 0.000001000.00000 75 D18 0.06209 0.01915 0.000001000.00000 76 D19 -0.00038 -0.02445 0.000001000.00000 77 D20 -0.00002 -0.01306 0.000001000.00000 78 D21 -0.00773 -0.01301 0.000001000.00000 79 D22 -0.00067 -0.03411 0.000001000.00000 80 D23 -0.00032 -0.02272 0.000001000.00000 81 D24 -0.00803 -0.02266 0.000001000.00000 82 D25 -0.00440 -0.01697 0.000001000.00000 83 D26 -0.00405 -0.00558 0.000001000.00000 84 D27 -0.01176 -0.00552 0.000001000.00000 85 D28 -0.15390 0.04752 0.000001000.00000 86 D29 -0.14880 0.02595 0.000001000.00000 87 D30 0.16957 -0.03397 0.000001000.00000 88 D31 0.17625 -0.03701 0.000001000.00000 89 D32 0.16978 -0.03059 0.000001000.00000 90 D33 0.17849 -0.03115 0.000001000.00000 91 D34 0.18518 -0.03418 0.000001000.00000 92 D35 0.17871 -0.02776 0.000001000.00000 93 D36 0.17891 -0.03737 0.000001000.00000 94 D37 0.18560 -0.04040 0.000001000.00000 95 D38 0.17913 -0.03398 0.000001000.00000 96 D39 -0.11166 0.06089 0.000001000.00000 97 D40 -0.15699 0.13916 0.000001000.00000 98 D41 -0.05423 -0.05032 0.000001000.00000 99 D42 -0.16184 0.16160 0.000001000.00000 100 D43 -0.06270 -0.02157 0.000001000.00000 RFO step: Lambda0=7.072663750D-03 Lambda=-1.58128494D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.03127575 RMS(Int)= 0.00079067 Iteration 2 RMS(Cart)= 0.00064370 RMS(Int)= 0.00024183 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00024183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65591 -0.00689 0.00000 -0.01362 -0.01356 2.64235 R2 4.02114 -0.01334 0.00000 0.01016 0.01026 4.03140 R3 4.56338 -0.00499 0.00000 -0.01171 -0.01162 4.55176 R4 4.74521 -0.00322 0.00000 0.01439 0.01454 4.75975 R5 2.06439 0.00536 0.00000 0.00460 0.00458 2.06896 R6 2.06329 0.00533 0.00000 0.00531 0.00531 2.06860 R7 2.63240 -0.02500 0.00000 -0.00551 -0.00556 2.62684 R8 2.07164 0.00506 0.00000 0.00501 0.00501 2.07665 R9 5.36755 -0.00459 0.00000 -0.01136 -0.01124 5.35631 R10 2.63676 0.00636 0.00000 -0.00641 -0.00594 2.63082 R11 2.07321 0.00618 0.00000 0.00384 0.00384 2.07705 R12 6.20518 0.00068 0.00000 -0.05677 -0.05767 6.14751 R13 4.04578 -0.01184 0.00000 0.02511 0.02498 4.07076 R14 4.57507 -0.00352 0.00000 0.01033 0.01086 4.58593 R15 4.69872 -0.00502 0.00000 0.00841 0.00851 4.70723 R16 2.04900 0.01045 0.00000 0.00861 0.00877 2.05777 R17 2.07740 0.00574 0.00000 0.00248 0.00233 2.07972 R18 2.63890 0.00872 0.00000 -0.00633 -0.00573 2.63318 R19 2.04857 0.01091 0.00000 0.00933 0.00951 2.05807 R20 2.07414 0.00597 0.00000 0.00350 0.00346 2.07760 R21 5.35950 -0.00561 0.00000 -0.01520 -0.01528 5.34422 R22 4.42530 -0.00249 0.00000 0.01394 0.01426 4.43955 R23 4.93638 -0.00589 0.00000 0.01745 0.01770 4.95408 R24 2.06841 0.00717 0.00000 0.00536 0.00532 2.07373 R25 2.06935 0.00534 0.00000 0.00254 0.00242 2.07177 R26 4.52161 -0.00079 0.00000 0.01523 0.01531 4.53692 R27 6.12034 0.00146 0.00000 -0.03754 -0.03826 6.08208 A1 2.11681 -0.00027 0.00000 0.00515 0.00511 2.12192 A2 2.03541 0.00062 0.00000 0.00945 0.00935 2.04476 A3 2.01980 -0.00127 0.00000 -0.00439 -0.00450 2.01530 A4 2.18161 0.00119 0.00000 -0.00735 -0.00775 2.17386 A5 2.05042 -0.00038 0.00000 0.00468 0.00482 2.05524 A6 2.04727 -0.00092 0.00000 0.00151 0.00166 2.04893 A7 2.20776 -0.00001 0.00000 -0.01454 -0.01529 2.19247 A8 2.03839 -0.00068 0.00000 0.00534 0.00565 2.04404 A9 2.03403 0.00064 0.00000 0.00840 0.00876 2.04279 A10 2.11350 -0.00029 0.00000 0.00967 0.00960 2.12310 A11 1.99945 0.00062 0.00000 0.00895 0.00900 2.00845 A12 2.03501 -0.00142 0.00000 -0.00632 -0.00656 2.02845 A13 2.09403 0.00101 0.00000 0.01259 0.01269 2.10671 A14 2.01407 0.00020 0.00000 0.00390 0.00390 2.01798 A15 2.04453 -0.00164 0.00000 -0.00743 -0.00769 2.03684 A16 2.03503 0.00065 0.00000 0.00779 0.00772 2.04275 A17 2.08253 0.00048 0.00000 0.00763 0.00766 2.09019 A18 2.03588 -0.00213 0.00000 -0.00580 -0.00588 2.03000 A19 1.77130 0.00172 0.00000 -0.00550 -0.00561 1.76569 A20 1.57162 0.00470 0.00000 0.00222 0.00222 1.57384 A21 1.81318 -0.00477 0.00000 -0.01814 -0.01797 1.79521 A22 1.89802 -0.00104 0.00000 -0.01308 -0.01358 1.88444 A23 1.51144 0.00200 0.00000 -0.00634 -0.00610 1.50534 A24 1.79175 0.00088 0.00000 -0.00418 -0.00389 1.78786 A25 1.94083 -0.00189 0.00000 -0.00083 -0.00141 1.93942 A26 1.59289 0.00108 0.00000 -0.00910 -0.00873 1.58417 A27 1.65477 0.00143 0.00000 -0.00896 -0.00879 1.64598 A28 1.89527 -0.00358 0.00000 -0.00906 -0.00930 1.88597 A29 1.59343 0.00192 0.00000 -0.01279 -0.01271 1.58072 A30 1.69521 0.00340 0.00000 0.00221 0.00228 1.69750 D1 0.78229 0.00284 0.00000 -0.03253 -0.03245 0.74984 D2 -2.45679 0.00138 0.00000 -0.04688 -0.04698 -2.50377 D3 -2.86940 0.00054 0.00000 -0.01203 -0.01184 -2.88124 D4 0.17471 -0.00092 0.00000 -0.02638 -0.02637 0.14834 D5 0.06191 -0.00149 0.00000 -0.01377 -0.01384 0.04808 D6 3.11700 -0.00207 0.00000 -0.02477 -0.02509 3.09191 D7 -2.98235 -0.00006 0.00000 0.00039 0.00048 -2.98187 D8 0.07273 -0.00064 0.00000 -0.01061 -0.01077 0.06196 D9 -1.06934 0.00161 0.00000 0.07138 0.07111 -0.99823 D10 2.62618 0.00408 0.00000 0.05048 0.04999 2.67617 D11 2.15858 0.00225 0.00000 0.08249 0.08248 2.24106 D12 -0.42909 0.00472 0.00000 0.06159 0.06137 -0.36773 D13 2.17177 0.00046 0.00000 0.05373 0.05382 2.22559 D14 -0.42749 0.00303 0.00000 0.03716 0.03698 -0.39051 D15 -0.42828 0.00181 0.00000 0.03901 0.03903 -0.38925 D16 -3.02754 0.00438 0.00000 0.02244 0.02219 -3.00535 D17 -0.91331 -0.00383 0.00000 -0.03315 -0.03295 -0.94626 D18 2.13080 -0.00530 0.00000 -0.04749 -0.04748 2.08332 D19 1.11502 0.00159 0.00000 0.01400 0.01389 1.12891 D20 -3.09657 0.00230 0.00000 0.01542 0.01540 -3.08117 D21 -1.05347 0.00075 0.00000 0.00780 0.00773 -1.04574 D22 -1.01446 0.00052 0.00000 0.00888 0.00883 -1.00563 D23 1.05714 0.00123 0.00000 0.01029 0.01033 1.06747 D24 3.10024 -0.00033 0.00000 0.00267 0.00267 3.10291 D25 -3.04905 0.00113 0.00000 0.01508 0.01506 -3.03399 D26 -0.97745 0.00184 0.00000 0.01649 0.01656 -0.96089 D27 1.06564 0.00029 0.00000 0.00887 0.00890 1.07454 D28 0.63339 0.00330 0.00000 0.05905 0.05857 0.69196 D29 -2.42188 0.00394 0.00000 0.07016 0.06994 -2.35194 D30 -0.20725 -0.00134 0.00000 -0.06362 -0.06365 -0.27090 D31 1.93953 -0.00024 0.00000 -0.05424 -0.05414 1.88539 D32 -2.29509 -0.00168 0.00000 -0.06329 -0.06326 -2.35835 D33 1.91765 -0.00107 0.00000 -0.05745 -0.05741 1.86024 D34 -2.21875 0.00004 0.00000 -0.04807 -0.04790 -2.26665 D35 -0.17019 -0.00140 0.00000 -0.05712 -0.05703 -0.22721 D36 -2.33207 -0.00204 0.00000 -0.06553 -0.06562 -2.39769 D37 -0.18529 -0.00093 0.00000 -0.05615 -0.05610 -0.24140 D38 1.86328 -0.00237 0.00000 -0.06520 -0.06523 1.79805 D39 -0.51959 0.00162 0.00000 0.03127 0.03131 -0.48828 D40 -2.28678 0.00108 0.00000 0.04844 0.04861 -2.23817 D41 1.39715 0.00366 0.00000 0.03187 0.03177 1.42892 D42 -2.34422 0.00099 0.00000 0.03656 0.03652 -2.30770 D43 1.33891 0.00234 0.00000 0.02184 0.02173 1.36064 Item Value Threshold Converged? Maximum Force 0.024998 0.000450 NO RMS Force 0.004585 0.000300 NO Maximum Displacement 0.138149 0.001800 NO RMS Displacement 0.031404 0.001200 NO Predicted change in Energy=-3.102816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269598 1.811569 1.271892 2 6 0 -1.666922 1.860054 1.288982 3 6 0 -2.496877 0.816565 0.895802 4 6 0 -2.074215 -0.443174 0.480417 5 6 0 -0.421824 -1.035045 1.729286 6 6 0 0.096984 0.054842 2.425415 7 1 0 -3.579857 0.969665 1.004409 8 1 0 -2.142921 2.743411 1.736998 9 1 0 1.179347 0.221846 2.355920 10 1 0 -0.388369 0.391740 3.348929 11 1 0 -1.047296 -1.770346 2.233491 12 1 0 0.189468 -1.398277 0.890775 13 1 0 0.278724 1.377050 0.429735 14 1 0 0.264087 2.586278 1.831608 15 1 0 -1.391993 -0.568867 -0.358946 16 1 0 -2.798216 -1.255641 0.644475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398270 0.000000 3 C 2.468248 1.390066 0.000000 4 C 2.994486 2.474778 1.392168 0.000000 5 C 2.887143 3.182096 2.903274 2.154154 0.000000 6 C 2.133328 2.767966 3.106131 2.957219 1.393417 7 H 3.426101 2.129106 1.099128 2.130174 3.810181 8 H 2.143360 1.098915 2.132048 3.426083 4.151983 9 H 2.408688 3.453017 4.000032 3.813847 2.129834 10 H 2.518751 2.834436 3.262532 3.430382 2.158721 11 H 3.789407 3.802083 3.253122 2.426770 1.089085 12 H 3.264829 3.771137 3.481667 2.490960 1.099416 13 H 1.094848 2.181087 2.869725 2.975250 2.828038 14 H 1.094658 2.133223 3.410357 4.058443 3.687129 15 H 3.096107 2.948034 2.171309 1.088924 2.349311 16 H 4.024343 3.376799 2.109031 1.100542 2.621586 6 7 8 9 10 6 C 0.000000 7 H 4.046643 0.000000 8 H 3.566440 2.397425 0.000000 9 H 1.097373 5.003582 4.216493 0.000000 10 H 1.096333 4.002046 3.347706 1.863508 0.000000 11 H 2.162759 3.928379 4.671285 2.990277 2.520516 12 H 2.115473 4.452850 4.828014 2.398188 3.095251 13 H 2.400833 3.922354 3.072499 2.419877 3.152387 14 H 2.605513 4.251306 2.413986 2.589043 2.746627 15 H 3.218498 3.002093 3.990997 3.821977 3.959591 16 H 3.642979 2.385897 4.197075 4.575261 3.979359 11 12 13 14 15 11 H 0.000000 12 H 1.863037 0.000000 13 H 3.862378 2.814776 0.000000 14 H 4.567429 4.094803 1.851404 0.000000 15 H 2.878036 2.179620 2.683264 4.182830 0.000000 16 H 2.419837 3.001210 4.055211 5.054436 1.859025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292825 -1.471391 0.486752 2 6 0 -1.291252 -0.749348 -0.174276 3 6 0 -1.356025 0.638146 -0.228588 4 6 0 -0.420223 1.515316 0.312688 5 6 0 1.540536 0.695870 -0.039896 6 6 0 1.465888 -0.648871 -0.397259 7 1 0 -2.168508 1.078821 -0.823362 8 1 0 -2.017584 -1.313378 -0.775878 9 1 0 2.091671 -1.350859 0.168280 10 1 0 1.241626 -0.924684 -1.434362 11 1 0 1.741171 1.460154 -0.789377 12 1 0 1.898930 0.897644 0.979691 13 1 0 0.064931 -1.178398 1.479152 14 1 0 -0.208111 -2.537119 0.251543 15 1 0 -0.161108 1.493103 1.370101 16 1 0 -0.359619 2.496383 -0.182315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3172345 3.6826388 2.2745283 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.1777701302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.254628 Diff= 0.492D+01 RMSDP= 0.243D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 3.845538 Diff=-0.541D+01 RMSDP= 0.598D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.476040 Diff=-0.369D+00 RMSDP= 0.268D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.425139 Diff=-0.509D-01 RMSDP= 0.496D-03. It= 5 PL= 0.672D-03 DiagD=F ESCF= 3.437413 Diff= 0.123D-01 RMSDP= 0.350D-03. It= 6 PL= 0.350D-03 DiagD=F ESCF= 3.436797 Diff=-0.616D-03 RMSDP= 0.489D-03. It= 7 PL= 0.160D-03 DiagD=F ESCF= 3.435934 Diff=-0.863D-03 RMSDP= 0.150D-03. It= 8 PL= 0.112D-03 DiagD=F ESCF= 3.436134 Diff= 0.201D-03 RMSDP= 0.117D-03. 3-point extrapolation. It= 9 PL= 0.827D-04 DiagD=F ESCF= 3.436069 Diff=-0.658D-04 RMSDP= 0.356D-03. It= 10 PL= 0.361D-03 DiagD=F ESCF= 3.436048 Diff=-0.207D-04 RMSDP= 0.130D-03. It= 11 PL= 0.916D-04 DiagD=F ESCF= 3.436091 Diff= 0.436D-04 RMSDP= 0.100D-03. It= 12 PL= 0.683D-04 DiagD=F ESCF= 3.436043 Diff=-0.488D-04 RMSDP= 0.321D-03. It= 13 PL= 0.712D-05 DiagD=F ESCF= 3.435755 Diff=-0.287D-03 RMSDP= 0.640D-05. 4-point extrapolation. It= 14 PL= 0.378D-05 DiagD=F ESCF= 3.435968 Diff= 0.213D-03 RMSDP= 0.531D-05. It= 15 PL= 0.169D-05 DiagD=F ESCF= 3.435972 Diff= 0.371D-05 RMSDP= 0.744D-05. It= 16 PL= 0.185D-05 DiagD=F ESCF= 3.435968 Diff=-0.401D-05 RMSDP= 0.275D-05. It= 17 PL= 0.145D-05 DiagD=F ESCF= 3.435968 Diff= 0.139D-07 RMSDP= 0.214D-05. 3-point extrapolation. It= 18 PL= 0.116D-05 DiagD=F ESCF= 3.435968 Diff=-0.223D-07 RMSDP= 0.767D-05. It= 19 PL= 0.583D-05 DiagD=F ESCF= 3.435968 Diff=-0.518D-08 RMSDP= 0.233D-05. It= 20 PL= 0.130D-05 DiagD=F ESCF= 3.435968 Diff= 0.112D-07 RMSDP= 0.181D-05. It= 21 PL= 0.996D-06 DiagD=F ESCF= 3.435968 Diff=-0.159D-07 RMSDP= 0.632D-05. It= 22 PL= 0.115D-06 DiagD=F ESCF= 3.435968 Diff=-0.109D-06 RMSDP= 0.255D-07. Energy= 0.126271961322 NIter= 23. Dipole moment= 0.210038 -0.014416 0.035044 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008160633 -0.018450239 0.009955991 2 6 0.000633064 -0.011260206 -0.009663967 3 6 0.010763848 0.012952403 0.003687798 4 6 0.011847605 -0.002873349 0.011847187 5 6 -0.010680472 0.010893175 -0.011283810 6 6 -0.004547854 0.014065047 -0.008319139 7 1 -0.003977845 -0.001093036 0.007121151 8 1 -0.001651719 0.001663617 0.003429570 9 1 0.001762835 0.006323121 -0.000841242 10 1 0.000337678 0.000854717 0.001396189 11 1 -0.007450959 -0.001651540 0.000431475 12 1 -0.000893268 -0.005369685 -0.000955162 13 1 -0.000094798 -0.003456718 -0.001579982 14 1 0.004011967 0.001085914 0.001515143 15 1 0.006552033 -0.000043339 -0.002989277 16 1 0.001548519 -0.003639882 -0.003751924 ------------------------------------------------------------------- Cartesian Forces: Max 0.018450239 RMS 0.006917458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014725129 RMS 0.003118134 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 --- -0.06593 0.00416 0.01231 0.01483 0.01784 Eigenvalues --- 0.02017 0.02613 0.02824 0.02856 0.03671 Eigenvalues --- 0.03945 0.04051 0.04693 0.04948 0.05178 Eigenvalues --- 0.05832 0.06630 0.07489 0.07658 0.07671 Eigenvalues --- 0.08180 0.08399 0.08789 0.09404 0.10003 Eigenvalues --- 0.15900 0.16083 0.19085 0.31354 0.31649 Eigenvalues --- 0.32667 0.33087 0.34197 0.35275 0.36168 Eigenvalues --- 0.37024 0.37230 0.37311 0.37640 0.39136 Eigenvalues --- 0.39689 0.418401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11629 0.43189 0.21785 0.19479 -0.01665 R6 R7 R8 R9 R10 1 -0.00470 0.10837 -0.00268 0.09947 -0.09282 R11 R12 R13 R14 R15 1 -0.00262 0.02613 0.36978 0.16987 0.19442 R16 R17 R18 R19 R20 1 -0.01071 -0.01778 -0.11346 -0.01331 -0.01617 R21 R22 R23 R24 R25 1 0.11647 0.10820 0.25520 -0.01685 -0.01875 R26 R27 A1 A2 A3 1 0.12605 -0.04872 0.04236 0.00954 0.01665 A4 A5 A6 A7 A8 1 0.02935 -0.00354 -0.02344 0.01560 -0.01852 A9 A10 A11 A12 A13 1 0.00452 0.04255 0.02863 0.01790 0.03926 A14 A15 A16 A17 A18 1 0.03526 0.01645 0.04035 0.03364 0.01891 A19 A20 A21 A22 A23 1 -0.02226 -0.13636 0.01520 -0.01539 -0.11437 A24 A25 A26 A27 A28 1 -0.04283 -0.02175 -0.08456 -0.07225 0.00842 A29 A30 D1 D2 D3 1 -0.08647 -0.10605 -0.17620 -0.15215 -0.01728 D4 D5 D6 D7 D8 1 0.00677 0.01148 0.03173 -0.01365 0.00661 D9 D10 D11 D12 D13 1 0.18692 0.00482 0.16783 -0.01426 0.24526 D14 D15 D16 D17 D18 1 0.05266 0.05927 -0.13333 -0.00913 0.01492 D19 D20 D21 D22 D23 1 -0.02249 -0.01040 -0.01198 -0.03104 -0.01894 D24 D25 D26 D27 D28 1 -0.02053 -0.01510 -0.00300 -0.00458 0.05187 D29 D30 D31 D32 D33 1 0.03279 -0.03860 -0.04104 -0.03606 -0.03458 D34 D35 D36 D37 D38 1 -0.03702 -0.03205 -0.04214 -0.04458 -0.03960 D39 D40 D41 D42 D43 1 0.06080 0.14260 -0.05000 0.16346 -0.02253 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02631 -0.11629 -0.01435 -0.06593 2 R2 -0.26303 0.43189 -0.01320 0.00416 3 R3 -0.15464 0.21785 -0.00137 0.01231 4 R4 -0.14186 0.19479 -0.00001 0.01483 5 R5 0.00362 -0.01665 -0.00039 0.01784 6 R6 0.00269 -0.00470 -0.00328 0.02017 7 R7 -0.04280 0.10837 -0.00089 0.02613 8 R8 0.00316 -0.00268 0.00080 0.02824 9 R9 -0.05903 0.09947 0.00073 0.02856 10 R10 0.02248 -0.09282 -0.00188 0.03671 11 R11 0.00318 -0.00262 -0.00062 0.03945 12 R12 0.06646 0.02613 -0.00128 0.04051 13 R13 -0.24502 0.36978 -0.00213 0.04693 14 R14 -0.15857 0.16987 0.00118 0.04948 15 R15 -0.14709 0.19442 0.00121 0.05178 16 R16 -0.00059 -0.01071 0.00140 0.05832 17 R17 0.00375 -0.01778 0.00096 0.06630 18 R18 0.01958 -0.11346 -0.00002 0.07489 19 R19 -0.00046 -0.01331 -0.00018 0.07658 20 R20 0.00207 -0.01617 0.00043 0.07671 21 R21 -0.09985 0.11647 -0.00050 0.08180 22 R22 -0.10892 0.10820 -0.00067 0.08399 23 R23 -0.21195 0.25520 0.00327 0.08789 24 R24 0.00260 -0.01685 -0.00297 0.09404 25 R25 0.00288 -0.01875 -0.00233 0.10003 26 R26 -0.10551 0.12605 -0.00029 0.15900 27 R27 0.08888 -0.04872 0.00043 0.16083 28 A1 -0.01764 0.04236 -0.00092 0.19085 29 A2 -0.01310 0.00954 -0.00215 0.31354 30 A3 -0.01406 0.01665 -0.00271 0.31649 31 A4 0.00459 0.02935 0.00370 0.32667 32 A5 -0.00213 -0.00354 -0.00022 0.33087 33 A6 -0.00301 -0.02344 -0.00007 0.34197 34 A7 0.01479 0.01560 0.01038 0.35275 35 A8 -0.00737 -0.01852 0.00241 0.36168 36 A9 -0.00789 0.00452 0.01001 0.37024 37 A10 -0.01340 0.04255 0.00079 0.37230 38 A11 -0.02408 0.02863 0.00644 0.37311 39 A12 -0.01247 0.01790 -0.00720 0.37640 40 A13 -0.01234 0.03926 0.01268 0.39136 41 A14 -0.02358 0.03526 -0.00409 0.39689 42 A15 -0.01284 0.01645 -0.00488 0.41840 43 A16 -0.01485 0.04035 0.000001000.00000 44 A17 -0.01512 0.03364 0.000001000.00000 45 A18 -0.01933 0.01891 0.000001000.00000 46 A19 0.02817 -0.02226 0.000001000.00000 47 A20 0.06904 -0.13636 0.000001000.00000 48 A21 -0.00320 0.01520 0.000001000.00000 49 A22 0.03325 -0.01539 0.000001000.00000 50 A23 0.05766 -0.11437 0.000001000.00000 51 A24 0.00557 -0.04283 0.000001000.00000 52 A25 0.02153 -0.02175 0.000001000.00000 53 A26 0.03318 -0.08456 0.000001000.00000 54 A27 0.04012 -0.07225 0.000001000.00000 55 A28 -0.00033 0.00842 0.000001000.00000 56 A29 0.04264 -0.08647 0.000001000.00000 57 A30 0.05390 -0.10605 0.000001000.00000 58 D1 0.15956 -0.17620 0.000001000.00000 59 D2 0.15343 -0.15215 0.000001000.00000 60 D3 0.05460 -0.01728 0.000001000.00000 61 D4 0.04847 0.00677 0.000001000.00000 62 D5 0.02059 0.01148 0.000001000.00000 63 D6 0.01415 0.03173 0.000001000.00000 64 D7 0.02665 -0.01365 0.000001000.00000 65 D8 0.02020 0.00661 0.000001000.00000 66 D9 -0.23693 0.18692 0.000001000.00000 67 D10 -0.13368 0.00482 0.000001000.00000 68 D11 -0.23052 0.16783 0.000001000.00000 69 D12 -0.12727 -0.01426 0.000001000.00000 70 D13 -0.20679 0.24526 0.000001000.00000 71 D14 -0.10183 0.05266 0.000001000.00000 72 D15 -0.10571 0.05927 0.000001000.00000 73 D16 -0.00075 -0.13333 0.000001000.00000 74 D17 0.06303 -0.00913 0.000001000.00000 75 D18 0.05690 0.01492 0.000001000.00000 76 D19 0.00276 -0.02249 0.000001000.00000 77 D20 0.00292 -0.01040 0.000001000.00000 78 D21 -0.00630 -0.01198 0.000001000.00000 79 D22 0.00101 -0.03104 0.000001000.00000 80 D23 0.00117 -0.01894 0.000001000.00000 81 D24 -0.00804 -0.02053 0.000001000.00000 82 D25 -0.00178 -0.01510 0.000001000.00000 83 D26 -0.00162 -0.00300 0.000001000.00000 84 D27 -0.01083 -0.00458 0.000001000.00000 85 D28 -0.14882 0.05187 0.000001000.00000 86 D29 -0.14241 0.03279 0.000001000.00000 87 D30 0.16676 -0.03860 0.000001000.00000 88 D31 0.17465 -0.04104 0.000001000.00000 89 D32 0.16692 -0.03606 0.000001000.00000 90 D33 0.17647 -0.03458 0.000001000.00000 91 D34 0.18436 -0.03702 0.000001000.00000 92 D35 0.17662 -0.03205 0.000001000.00000 93 D36 0.17619 -0.04214 0.000001000.00000 94 D37 0.18407 -0.04458 0.000001000.00000 95 D38 0.17634 -0.03960 0.000001000.00000 96 D39 -0.11090 0.06080 0.000001000.00000 97 D40 -0.15559 0.14260 0.000001000.00000 98 D41 -0.05063 -0.05000 0.000001000.00000 99 D42 -0.16211 0.16346 0.000001000.00000 100 D43 -0.06102 -0.02253 0.000001000.00000 RFO step: Lambda0=2.988421699D-03 Lambda=-1.27003380D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.03146952 RMS(Int)= 0.00075729 Iteration 2 RMS(Cart)= 0.00063648 RMS(Int)= 0.00023355 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00023355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64235 -0.00566 0.00000 -0.01004 -0.00991 2.63243 R2 4.03140 -0.00920 0.00000 -0.00774 -0.00763 4.02378 R3 4.55176 -0.00437 0.00000 -0.03049 -0.03034 4.52142 R4 4.75975 -0.00240 0.00000 0.00165 0.00181 4.76156 R5 2.06896 0.00354 0.00000 0.00358 0.00356 2.07252 R6 2.06860 0.00350 0.00000 0.00380 0.00380 2.07241 R7 2.62684 -0.01473 0.00000 0.00336 0.00332 2.63016 R8 2.07665 0.00345 0.00000 0.00381 0.00381 2.08046 R9 5.35631 -0.00378 0.00000 -0.02699 -0.02696 5.32935 R10 2.63082 0.00392 0.00000 -0.00478 -0.00437 2.62645 R11 2.07705 0.00447 0.00000 0.00338 0.00338 2.08043 R12 6.14751 -0.00108 0.00000 -0.07494 -0.07579 6.07172 R13 4.07076 -0.00798 0.00000 0.00939 0.00925 4.08002 R14 4.58593 -0.00266 0.00000 -0.00469 -0.00414 4.58179 R15 4.70723 -0.00391 0.00000 -0.00487 -0.00481 4.70242 R16 2.05777 0.00703 0.00000 0.00659 0.00673 2.06450 R17 2.07972 0.00371 0.00000 0.00133 0.00118 2.08090 R18 2.63318 0.00504 0.00000 -0.00581 -0.00522 2.62796 R19 2.05807 0.00733 0.00000 0.00671 0.00684 2.06491 R20 2.07760 0.00399 0.00000 0.00248 0.00245 2.08005 R21 5.34422 -0.00455 0.00000 -0.02787 -0.02800 5.31622 R22 4.43955 -0.00163 0.00000 0.00593 0.00620 4.44576 R23 4.95408 -0.00436 0.00000 0.00103 0.00130 4.95538 R24 2.07373 0.00479 0.00000 0.00390 0.00383 2.07756 R25 2.07177 0.00355 0.00000 0.00185 0.00175 2.07352 R26 4.53692 -0.00080 0.00000 0.00380 0.00387 4.54079 R27 6.08208 0.00010 0.00000 -0.04304 -0.04371 6.03837 A1 2.12192 -0.00015 0.00000 0.00139 0.00140 2.12332 A2 2.04476 0.00051 0.00000 0.01033 0.01021 2.05497 A3 2.01530 -0.00086 0.00000 -0.00356 -0.00363 2.01168 A4 2.17386 0.00040 0.00000 -0.01129 -0.01163 2.16224 A5 2.05524 -0.00012 0.00000 0.00525 0.00535 2.06059 A6 2.04893 -0.00040 0.00000 0.00447 0.00456 2.05349 A7 2.19247 -0.00018 0.00000 -0.01450 -0.01521 2.17726 A8 2.04404 -0.00045 0.00000 0.00553 0.00578 2.04983 A9 2.04279 0.00055 0.00000 0.00770 0.00801 2.05080 A10 2.12310 -0.00008 0.00000 0.00687 0.00678 2.12988 A11 2.00845 0.00084 0.00000 0.01187 0.01190 2.02035 A12 2.02845 -0.00123 0.00000 -0.00708 -0.00729 2.02116 A13 2.10671 0.00086 0.00000 0.01009 0.01019 2.11690 A14 2.01798 0.00037 0.00000 0.00651 0.00653 2.02451 A15 2.03684 -0.00144 0.00000 -0.00904 -0.00928 2.02757 A16 2.04275 0.00063 0.00000 0.00851 0.00844 2.05120 A17 2.09019 0.00050 0.00000 0.00620 0.00627 2.09646 A18 2.03000 -0.00164 0.00000 -0.00693 -0.00700 2.02300 A19 1.76569 0.00118 0.00000 -0.00680 -0.00694 1.75875 A20 1.57384 0.00314 0.00000 0.00492 0.00491 1.57875 A21 1.79521 -0.00342 0.00000 -0.01626 -0.01605 1.77916 A22 1.88444 -0.00107 0.00000 -0.01599 -0.01641 1.86802 A23 1.50534 0.00138 0.00000 -0.00268 -0.00250 1.50284 A24 1.78786 0.00042 0.00000 -0.00499 -0.00469 1.78317 A25 1.93942 -0.00107 0.00000 0.00007 -0.00049 1.93893 A26 1.58417 0.00060 0.00000 -0.00885 -0.00848 1.57569 A27 1.64598 0.00069 0.00000 -0.00812 -0.00799 1.63799 A28 1.88597 -0.00229 0.00000 -0.00738 -0.00765 1.87832 A29 1.58072 0.00087 0.00000 -0.01384 -0.01374 1.56698 A30 1.69750 0.00228 0.00000 0.00438 0.00445 1.70194 D1 0.74984 0.00181 0.00000 -0.02830 -0.02815 0.72170 D2 -2.50377 0.00040 0.00000 -0.04494 -0.04500 -2.54877 D3 -2.88124 0.00045 0.00000 -0.01075 -0.01052 -2.89176 D4 0.14834 -0.00096 0.00000 -0.02739 -0.02738 0.12096 D5 0.04808 -0.00118 0.00000 -0.01562 -0.01570 0.03238 D6 3.09191 -0.00207 0.00000 -0.03105 -0.03139 3.06052 D7 -2.98187 0.00021 0.00000 0.00091 0.00104 -2.98082 D8 0.06196 -0.00067 0.00000 -0.01452 -0.01465 0.04731 D9 -0.99823 0.00165 0.00000 0.06671 0.06640 -0.93183 D10 2.67617 0.00292 0.00000 0.04561 0.04510 2.72126 D11 2.24106 0.00258 0.00000 0.08224 0.08222 2.32328 D12 -0.36773 0.00385 0.00000 0.06113 0.06091 -0.30682 D13 2.22559 0.00083 0.00000 0.04882 0.04894 2.27453 D14 -0.39051 0.00235 0.00000 0.03523 0.03510 -0.35541 D15 -0.38925 0.00170 0.00000 0.03656 0.03660 -0.35265 D16 -3.00535 0.00322 0.00000 0.02296 0.02276 -2.98258 D17 -0.94626 -0.00269 0.00000 -0.03023 -0.02997 -0.97623 D18 2.08332 -0.00410 0.00000 -0.04687 -0.04683 2.03649 D19 1.12891 0.00139 0.00000 0.01673 0.01666 1.14558 D20 -3.08117 0.00195 0.00000 0.01919 0.01921 -3.06196 D21 -1.04574 0.00059 0.00000 0.01047 0.01043 -1.03531 D22 -1.00563 0.00065 0.00000 0.01501 0.01498 -0.99065 D23 1.06747 0.00122 0.00000 0.01748 0.01752 1.08499 D24 3.10291 -0.00014 0.00000 0.00876 0.00874 3.11165 D25 -3.03399 0.00113 0.00000 0.01931 0.01932 -3.01467 D26 -0.96089 0.00169 0.00000 0.02178 0.02187 -0.93902 D27 1.07454 0.00033 0.00000 0.01306 0.01309 1.08763 D28 0.69196 0.00263 0.00000 0.05559 0.05509 0.74705 D29 -2.35194 0.00356 0.00000 0.07112 0.07091 -2.28102 D30 -0.27090 -0.00135 0.00000 -0.06013 -0.06012 -0.33102 D31 1.88539 -0.00041 0.00000 -0.05313 -0.05298 1.83242 D32 -2.35835 -0.00176 0.00000 -0.06344 -0.06337 -2.42172 D33 1.86024 -0.00109 0.00000 -0.05578 -0.05575 1.80449 D34 -2.26665 -0.00016 0.00000 -0.04879 -0.04861 -2.31527 D35 -0.22721 -0.00151 0.00000 -0.05910 -0.05900 -0.28621 D36 -2.39769 -0.00204 0.00000 -0.06379 -0.06389 -2.46158 D37 -0.24140 -0.00110 0.00000 -0.05679 -0.05675 -0.29815 D38 1.79805 -0.00245 0.00000 -0.06710 -0.06714 1.73091 D39 -0.48828 0.00129 0.00000 0.02576 0.02585 -0.46243 D40 -2.23817 0.00130 0.00000 0.04303 0.04325 -2.19492 D41 1.42892 0.00283 0.00000 0.02943 0.02941 1.45833 D42 -2.30770 0.00082 0.00000 0.03155 0.03154 -2.27617 D43 1.36064 0.00169 0.00000 0.01929 0.01920 1.37984 Item Value Threshold Converged? Maximum Force 0.014725 0.000450 NO RMS Force 0.003118 0.000300 NO Maximum Displacement 0.131475 0.001800 NO RMS Displacement 0.031598 0.001200 NO Predicted change in Energy=-3.416187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276766 1.799066 1.251397 2 6 0 -1.667877 1.855459 1.297703 3 6 0 -2.500338 0.810989 0.906219 4 6 0 -2.058994 -0.427837 0.456520 5 6 0 -0.435532 -1.027460 1.747381 6 6 0 0.090539 0.064061 2.429842 7 1 0 -3.582794 0.939830 1.060188 8 1 0 -2.135102 2.728324 1.779224 9 1 0 1.172286 0.241877 2.346887 10 1 0 -0.383622 0.415791 3.354742 11 1 0 -1.090233 -1.746524 2.245697 12 1 0 0.175693 -1.419504 0.920172 13 1 0 0.253101 1.346656 0.404410 14 1 0 0.283737 2.567210 1.797727 15 1 0 -1.344127 -0.525481 -0.363820 16 1 0 -2.769449 -1.260787 0.574901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393024 0.000000 3 C 2.457583 1.391822 0.000000 4 C 2.960956 2.464549 1.389857 0.000000 5 C 2.874101 3.167351 2.889788 2.159051 0.000000 6 C 2.129292 2.753702 3.097091 2.959131 1.390655 7 H 3.421208 2.135812 1.100916 2.134688 3.774616 8 H 2.143720 1.100933 2.138156 3.422965 4.122556 9 H 2.392631 3.430883 3.985923 3.803048 2.134409 10 H 2.519708 2.820172 3.260665 3.452285 2.160851 11 H 3.771149 3.769171 3.213016 2.424580 1.092705 12 H 3.267051 3.777124 3.483739 2.488414 1.100713 13 H 1.096732 2.178763 2.849593 2.915017 2.813221 14 H 1.096671 2.136683 3.410304 4.032063 3.666270 15 H 3.025179 2.921361 2.176230 1.092486 2.352594 16 H 4.004224 3.383325 2.115289 1.101165 2.622274 6 7 8 9 10 6 C 0.000000 7 H 4.017001 0.000000 8 H 3.532008 2.410712 0.000000 9 H 1.099398 4.975290 4.176538 0.000000 10 H 1.097261 3.971687 3.301174 1.861953 0.000000 11 H 2.169412 3.851596 4.618832 3.013796 2.530787 12 H 2.118330 4.439852 4.825166 2.406013 3.099722 13 H 2.402883 3.912753 3.082634 2.416330 3.158541 14 H 2.588947 4.259388 2.424270 2.549169 2.738296 15 H 3.195368 3.030934 3.975617 3.777447 3.954272 16 H 3.657261 2.395777 4.214949 4.575500 4.028722 11 12 13 14 15 11 H 0.000000 12 H 1.861862 0.000000 13 H 3.842218 2.814897 0.000000 14 H 4.549370 4.083585 1.852572 0.000000 15 H 2.892229 2.181231 2.578026 4.109376 0.000000 16 H 2.418112 2.969556 3.995451 5.046861 1.858336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261995 -1.456878 0.505618 2 6 0 -1.265020 -0.779331 -0.183864 3 6 0 -1.363465 0.607634 -0.245562 4 6 0 -0.462701 1.492363 0.335454 5 6 0 1.517753 0.728189 -0.058682 6 6 0 1.475847 -0.620174 -0.396444 7 1 0 -2.152772 1.032383 -0.884780 8 1 0 -1.950842 -1.368748 -0.811789 9 1 0 2.104505 -1.309436 0.185265 10 1 0 1.261272 -0.922685 -1.429124 11 1 0 1.669872 1.499003 -0.818097 12 1 0 1.889201 0.961326 0.950894 13 1 0 0.081239 -1.126832 1.493586 14 1 0 -0.132775 -2.526008 0.298376 15 1 0 -0.193742 1.434501 1.392734 16 1 0 -0.418480 2.495677 -0.116177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3359974 3.6953021 2.3013495 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.4088227988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.142494 Diff= 0.481D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.749410 Diff=-0.539D+01 RMSDP= 0.594D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.382868 Diff=-0.367D+00 RMSDP= 0.261D-02. It= 4 PL= 0.148D-02 DiagD=F ESCF= 3.333571 Diff=-0.493D-01 RMSDP= 0.420D-03. It= 5 PL= 0.612D-03 DiagD=F ESCF= 3.345828 Diff= 0.123D-01 RMSDP= 0.285D-03. It= 6 PL= 0.300D-03 DiagD=F ESCF= 3.345409 Diff=-0.419D-03 RMSDP= 0.386D-03. It= 7 PL= 0.128D-03 DiagD=F ESCF= 3.344864 Diff=-0.545D-03 RMSDP= 0.119D-03. It= 8 PL= 0.869D-04 DiagD=F ESCF= 3.344988 Diff= 0.124D-03 RMSDP= 0.922D-04. 3-point extrapolation. It= 9 PL= 0.621D-04 DiagD=F ESCF= 3.344947 Diff=-0.413D-04 RMSDP= 0.259D-03. It= 10 PL= 0.255D-03 DiagD=F ESCF= 3.344931 Diff=-0.153D-04 RMSDP= 0.104D-03. It= 11 PL= 0.693D-04 DiagD=F ESCF= 3.344963 Diff= 0.316D-04 RMSDP= 0.802D-04. It= 12 PL= 0.507D-04 DiagD=F ESCF= 3.344932 Diff=-0.313D-04 RMSDP= 0.242D-03. It= 13 PL= 0.634D-05 DiagD=F ESCF= 3.344766 Diff=-0.166D-03 RMSDP= 0.752D-05. 4-point extrapolation. It= 14 PL= 0.374D-05 DiagD=F ESCF= 3.344885 Diff= 0.119D-03 RMSDP= 0.599D-05. It= 15 PL= 0.180D-05 DiagD=F ESCF= 3.344888 Diff= 0.308D-05 RMSDP= 0.101D-04. It= 16 PL= 0.181D-05 DiagD=F ESCF= 3.344885 Diff=-0.356D-05 RMSDP= 0.258D-05. It= 17 PL= 0.130D-05 DiagD=F ESCF= 3.344885 Diff= 0.987D-07 RMSDP= 0.200D-05. 3-point extrapolation. It= 18 PL= 0.100D-05 DiagD=F ESCF= 3.344885 Diff=-0.196D-07 RMSDP= 0.690D-05. It= 19 PL= 0.488D-05 DiagD=F ESCF= 3.344885 Diff=-0.490D-08 RMSDP= 0.219D-05. It= 20 PL= 0.112D-05 DiagD=F ESCF= 3.344885 Diff= 0.105D-07 RMSDP= 0.170D-05. It= 21 PL= 0.854D-06 DiagD=F ESCF= 3.344885 Diff=-0.140D-07 RMSDP= 0.573D-05. It= 22 PL= 0.708D-07 DiagD=F ESCF= 3.344885 Diff=-0.902D-07 RMSDP= 0.269D-07. Energy= 0.122924657881 NIter= 23. Dipole moment= 0.217294 -0.014852 0.034384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005447524 -0.012790618 0.008007068 2 6 -0.000010787 -0.007710066 -0.007206247 3 6 0.008295651 0.008066600 0.002347492 4 6 0.007512468 -0.001483682 0.008364606 5 6 -0.006592215 0.007777745 -0.007748500 6 6 -0.003132206 0.008768969 -0.007010860 7 1 -0.002017828 -0.001122164 0.006100452 8 1 -0.001081345 0.000368619 0.002526507 9 1 0.000524484 0.005348319 -0.001047903 10 1 0.000073912 0.000684410 0.000457778 11 1 -0.006049321 0.000810046 -0.000350737 12 1 -0.001345977 -0.004417993 -0.000315061 13 1 -0.000564424 -0.003295081 -0.000494512 14 1 0.002821947 0.000703076 0.000490032 15 1 0.005224308 0.000818904 -0.000698819 16 1 0.001788857 -0.002527084 -0.003421297 ------------------------------------------------------------------- Cartesian Forces: Max 0.012790618 RMS 0.004886581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011352270 RMS 0.002266956 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 --- -0.06584 0.00566 0.01248 0.01486 0.01790 Eigenvalues --- 0.02040 0.02609 0.02814 0.02860 0.03648 Eigenvalues --- 0.03970 0.04025 0.04707 0.04911 0.05185 Eigenvalues --- 0.05844 0.06631 0.07477 0.07668 0.07687 Eigenvalues --- 0.08166 0.08384 0.08770 0.09367 0.09966 Eigenvalues --- 0.15860 0.16064 0.19000 0.31459 0.31691 Eigenvalues --- 0.33002 0.33098 0.34205 0.35297 0.36219 Eigenvalues --- 0.37021 0.37230 0.37315 0.37668 0.39094 Eigenvalues --- 0.39687 0.419611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11770 0.43271 0.21600 0.19435 -0.01669 R6 R7 R8 R9 R10 1 -0.00493 0.10376 -0.00350 0.09870 -0.09369 R11 R12 R13 R14 R15 1 -0.00303 0.02368 0.36936 0.16878 0.19346 R16 R17 R18 R19 R20 1 -0.01042 -0.01814 -0.11351 -0.01308 -0.01636 R21 R22 R23 R24 R25 1 0.11718 0.10753 0.25411 -0.01693 -0.01880 R26 R27 A1 A2 A3 1 0.12454 -0.04840 0.04121 0.00870 0.01597 A4 A5 A6 A7 A8 1 0.02823 -0.00183 -0.02353 0.01538 -0.01920 A9 A10 A11 A12 A13 1 0.00579 0.04067 0.02777 0.01688 0.03846 A14 A15 A16 A17 A18 1 0.03495 0.01503 0.04011 0.03252 0.01751 A19 A20 A21 A22 A23 1 -0.02244 -0.13762 0.01633 -0.01631 -0.11406 A24 A25 A26 A27 A28 1 -0.04294 -0.02275 -0.08429 -0.07208 0.00904 A29 A30 D1 D2 D3 1 -0.08686 -0.10689 -0.17804 -0.15314 -0.01765 D4 D5 D6 D7 D8 1 0.00726 0.01131 0.03263 -0.01497 0.00636 D9 D10 D11 D12 D13 1 0.18824 0.00279 0.16838 -0.01707 0.24684 D14 D15 D16 D17 D18 1 0.05194 0.05835 -0.13655 -0.00879 0.01611 D19 D20 D21 D22 D23 1 -0.02342 -0.01057 -0.01193 -0.03109 -0.01824 D24 D25 D26 D27 D28 1 -0.01960 -0.01644 -0.00359 -0.00495 0.05151 D29 D30 D31 D32 D33 1 0.03165 -0.03785 -0.04089 -0.03513 -0.03336 D34 D35 D36 D37 D38 1 -0.03640 -0.03064 -0.04083 -0.04387 -0.03811 D39 D40 D41 D42 D43 1 0.06001 0.14258 -0.05231 0.16427 -0.02422 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02470 -0.11770 -0.00944 -0.06584 2 R2 -0.27302 0.43271 -0.01141 0.00566 3 R3 -0.16396 0.21600 -0.00141 0.01248 4 R4 -0.14668 0.19435 0.00015 0.01486 5 R5 0.00468 -0.01669 -0.00049 0.01790 6 R6 0.00369 -0.00493 -0.00288 0.02040 7 R7 -0.04500 0.10376 -0.00060 0.02609 8 R8 0.00428 -0.00350 0.00072 0.02814 9 R9 -0.06558 0.09870 0.00052 0.02860 10 R10 0.02075 -0.09369 -0.00142 0.03648 11 R11 0.00428 -0.00303 -0.00022 0.03970 12 R12 0.06328 0.02368 -0.00095 0.04025 13 R13 -0.25120 0.36936 0.00152 0.04707 14 R14 -0.16665 0.16878 0.00099 0.04911 15 R15 -0.15303 0.19346 0.00084 0.05185 16 R16 0.00047 -0.01042 0.00092 0.05844 17 R17 0.00502 -0.01814 0.00067 0.06631 18 R18 0.01740 -0.11351 -0.00007 0.07477 19 R19 0.00050 -0.01308 0.00035 0.07668 20 R20 0.00318 -0.01636 0.00000 0.07687 21 R21 -0.10723 0.11718 -0.00038 0.08166 22 R22 -0.11295 0.10753 -0.00051 0.08384 23 R23 -0.21948 0.25411 -0.00240 0.08770 24 R24 0.00372 -0.01693 -0.00162 0.09367 25 R25 0.00408 -0.01880 -0.00161 0.09966 26 R26 -0.10850 0.12454 -0.00033 0.15860 27 R27 0.08879 -0.04840 0.00061 0.16064 28 A1 -0.01693 0.04121 -0.00017 0.19000 29 A2 -0.01190 0.00870 -0.00085 0.31459 30 A3 -0.01416 0.01597 -0.00152 0.31691 31 A4 0.00537 0.02823 0.00170 0.33002 32 A5 -0.00261 -0.00183 0.00094 0.33098 33 A6 -0.00365 -0.02353 0.00059 0.34205 34 A7 0.01670 0.01538 0.00738 0.35297 35 A8 -0.00843 -0.01920 0.00062 0.36219 36 A9 -0.00896 0.00579 0.00698 0.37021 37 A10 -0.01124 0.04067 0.00053 0.37230 38 A11 -0.02359 0.02777 0.00410 0.37315 39 A12 -0.01282 0.01688 -0.00560 0.37668 40 A13 -0.01095 0.03846 0.00917 0.39094 41 A14 -0.02355 0.03495 -0.00248 0.39687 42 A15 -0.01310 0.01503 -0.00367 0.41961 43 A16 -0.01385 0.04011 0.000001000.00000 44 A17 -0.01412 0.03252 0.000001000.00000 45 A18 -0.02017 0.01751 0.000001000.00000 46 A19 0.02846 -0.02244 0.000001000.00000 47 A20 0.07201 -0.13762 0.000001000.00000 48 A21 -0.00666 0.01633 0.000001000.00000 49 A22 0.03438 -0.01631 0.000001000.00000 50 A23 0.05792 -0.11406 0.000001000.00000 51 A24 0.00394 -0.04294 0.000001000.00000 52 A25 0.02463 -0.02275 0.000001000.00000 53 A26 0.03119 -0.08429 0.000001000.00000 54 A27 0.03931 -0.07208 0.000001000.00000 55 A28 -0.00075 0.00904 0.000001000.00000 56 A29 0.04156 -0.08686 0.000001000.00000 57 A30 0.05604 -0.10689 0.000001000.00000 58 D1 0.16022 -0.17804 0.000001000.00000 59 D2 0.15158 -0.15314 0.000001000.00000 60 D3 0.05437 -0.01765 0.000001000.00000 61 D4 0.04573 0.00726 0.000001000.00000 62 D5 0.01875 0.01131 0.000001000.00000 63 D6 0.01063 0.03263 0.000001000.00000 64 D7 0.02729 -0.01497 0.000001000.00000 65 D8 0.01917 0.00636 0.000001000.00000 66 D9 -0.23341 0.18824 0.000001000.00000 67 D10 -0.12847 0.00279 0.000001000.00000 68 D11 -0.22532 0.16838 0.000001000.00000 69 D12 -0.12038 -0.01707 0.000001000.00000 70 D13 -0.20619 0.24684 0.000001000.00000 71 D14 -0.09901 0.05194 0.000001000.00000 72 D15 -0.10307 0.05835 0.000001000.00000 73 D16 0.00411 -0.13655 0.000001000.00000 74 D17 0.05960 -0.00879 0.000001000.00000 75 D18 0.05096 0.01611 0.000001000.00000 76 D19 0.00615 -0.02342 0.000001000.00000 77 D20 0.00629 -0.01057 0.000001000.00000 78 D21 -0.00468 -0.01193 0.000001000.00000 79 D22 0.00324 -0.03109 0.000001000.00000 80 D23 0.00338 -0.01824 0.000001000.00000 81 D24 -0.00759 -0.01960 0.000001000.00000 82 D25 0.00133 -0.01644 0.000001000.00000 83 D26 0.00147 -0.00359 0.000001000.00000 84 D27 -0.00950 -0.00495 0.000001000.00000 85 D28 -0.14315 0.05151 0.000001000.00000 86 D29 -0.13506 0.03165 0.000001000.00000 87 D30 0.16310 -0.03785 0.000001000.00000 88 D31 0.17216 -0.04089 0.000001000.00000 89 D32 0.16296 -0.03513 0.000001000.00000 90 D33 0.17368 -0.03336 0.000001000.00000 91 D34 0.18274 -0.03640 0.000001000.00000 92 D35 0.17354 -0.03064 0.000001000.00000 93 D36 0.17262 -0.04083 0.000001000.00000 94 D37 0.18169 -0.04387 0.000001000.00000 95 D38 0.17249 -0.03811 0.000001000.00000 96 D39 -0.11035 0.06001 0.000001000.00000 97 D40 -0.15410 0.14258 0.000001000.00000 98 D41 -0.04693 -0.05231 0.000001000.00000 99 D42 -0.16244 0.16427 0.000001000.00000 100 D43 -0.05932 -0.02422 0.000001000.00000 RFO step: Lambda0=1.325704689D-03 Lambda=-9.78133093D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.03118487 RMS(Int)= 0.00071131 Iteration 2 RMS(Cart)= 0.00059682 RMS(Int)= 0.00022096 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00022096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 -0.00420 0.00000 -0.00775 -0.00762 2.62481 R2 4.02378 -0.00637 0.00000 -0.01439 -0.01429 4.00949 R3 4.52142 -0.00348 0.00000 -0.03570 -0.03554 4.48588 R4 4.76156 -0.00179 0.00000 -0.00605 -0.00590 4.75566 R5 2.07252 0.00230 0.00000 0.00282 0.00281 2.07533 R6 2.07241 0.00218 0.00000 0.00255 0.00255 2.07496 R7 2.63016 -0.01135 0.00000 -0.00158 -0.00161 2.62855 R8 2.08046 0.00186 0.00000 0.00147 0.00147 2.08194 R9 5.32935 -0.00308 0.00000 -0.03682 -0.03679 5.29256 R10 2.62645 0.00185 0.00000 -0.00635 -0.00596 2.62049 R11 2.08043 0.00271 0.00000 0.00145 0.00145 2.08188 R12 6.07172 -0.00198 0.00000 -0.08719 -0.08799 5.98373 R13 4.08002 -0.00543 0.00000 0.00113 0.00100 4.08101 R14 4.58179 -0.00184 0.00000 -0.01225 -0.01171 4.57008 R15 4.70242 -0.00292 0.00000 -0.01168 -0.01161 4.69081 R16 2.06450 0.00457 0.00000 0.00476 0.00489 2.06939 R17 2.08090 0.00233 0.00000 0.00007 -0.00007 2.08083 R18 2.62796 0.00301 0.00000 -0.00565 -0.00508 2.62288 R19 2.06491 0.00466 0.00000 0.00445 0.00455 2.06946 R20 2.08005 0.00252 0.00000 0.00141 0.00137 2.08142 R21 5.31622 -0.00368 0.00000 -0.03444 -0.03457 5.28165 R22 4.44576 -0.00093 0.00000 0.00251 0.00277 4.44853 R23 4.95538 -0.00326 0.00000 -0.00708 -0.00683 4.94855 R24 2.07756 0.00305 0.00000 0.00250 0.00243 2.07999 R25 2.07352 0.00233 0.00000 0.00126 0.00117 2.07470 R26 4.54079 -0.00068 0.00000 -0.00337 -0.00331 4.53748 R27 6.03837 -0.00087 0.00000 -0.04912 -0.04977 5.98860 A1 2.12332 -0.00016 0.00000 -0.00090 -0.00089 2.12244 A2 2.05497 0.00039 0.00000 0.00985 0.00978 2.06475 A3 2.01168 -0.00055 0.00000 -0.00263 -0.00268 2.00900 A4 2.16224 0.00019 0.00000 -0.01246 -0.01277 2.14946 A5 2.06059 0.00017 0.00000 0.00740 0.00750 2.06808 A6 2.05349 -0.00048 0.00000 0.00348 0.00358 2.05707 A7 2.17726 0.00009 0.00000 -0.01336 -0.01401 2.16325 A8 2.04983 -0.00065 0.00000 0.00359 0.00382 2.05365 A9 2.05080 0.00049 0.00000 0.00843 0.00872 2.05952 A10 2.12988 -0.00014 0.00000 0.00376 0.00368 2.13355 A11 2.02035 0.00081 0.00000 0.01265 0.01270 2.03306 A12 2.02116 -0.00093 0.00000 -0.00610 -0.00628 2.01487 A13 2.11690 0.00056 0.00000 0.00726 0.00733 2.12423 A14 2.02451 0.00053 0.00000 0.00838 0.00842 2.03292 A15 2.02757 -0.00112 0.00000 -0.00817 -0.00840 2.01917 A16 2.05120 0.00065 0.00000 0.00940 0.00936 2.06056 A17 2.09646 0.00032 0.00000 0.00405 0.00411 2.10057 A18 2.02300 -0.00119 0.00000 -0.00619 -0.00625 2.01675 A19 1.75875 0.00071 0.00000 -0.00777 -0.00789 1.75086 A20 1.57875 0.00213 0.00000 0.00442 0.00441 1.58316 A21 1.77916 -0.00224 0.00000 -0.01128 -0.01108 1.76807 A22 1.86802 -0.00086 0.00000 -0.01686 -0.01725 1.85077 A23 1.50284 0.00108 0.00000 -0.00021 -0.00004 1.50280 A24 1.78317 0.00018 0.00000 -0.00487 -0.00459 1.77858 A25 1.93893 -0.00097 0.00000 -0.00127 -0.00181 1.93712 A26 1.57569 0.00048 0.00000 -0.00831 -0.00795 1.56774 A27 1.63799 0.00038 0.00000 -0.00744 -0.00731 1.63068 A28 1.87832 -0.00162 0.00000 -0.00654 -0.00679 1.87153 A29 1.56698 0.00042 0.00000 -0.01302 -0.01293 1.55405 A30 1.70194 0.00154 0.00000 0.00359 0.00366 1.70560 D1 0.72170 0.00103 0.00000 -0.02736 -0.02719 0.69450 D2 -2.54877 -0.00010 0.00000 -0.04177 -0.04181 -2.59058 D3 -2.89176 0.00011 0.00000 -0.01292 -0.01271 -2.90447 D4 0.12096 -0.00101 0.00000 -0.02733 -0.02733 0.09363 D5 0.03238 -0.00097 0.00000 -0.01625 -0.01630 0.01608 D6 3.06052 -0.00173 0.00000 -0.03000 -0.03030 3.03022 D7 -2.98082 0.00011 0.00000 -0.00218 -0.00205 -2.98287 D8 0.04731 -0.00065 0.00000 -0.01593 -0.01604 0.03127 D9 -0.93183 0.00150 0.00000 0.06310 0.06277 -0.86905 D10 2.72126 0.00230 0.00000 0.04283 0.04235 2.76361 D11 2.32328 0.00233 0.00000 0.07714 0.07711 2.40039 D12 -0.30682 0.00313 0.00000 0.05688 0.05668 -0.25013 D13 2.27453 0.00105 0.00000 0.04754 0.04767 2.32220 D14 -0.35541 0.00185 0.00000 0.03401 0.03390 -0.32151 D15 -0.35265 0.00144 0.00000 0.03438 0.03442 -0.31822 D16 -2.98258 0.00224 0.00000 0.02085 0.02065 -2.96193 D17 -0.97623 -0.00196 0.00000 -0.02744 -0.02718 -1.00341 D18 2.03649 -0.00309 0.00000 -0.04184 -0.04180 1.99469 D19 1.14558 0.00094 0.00000 0.01571 0.01565 1.16122 D20 -3.06196 0.00151 0.00000 0.01989 0.01991 -3.04206 D21 -1.03531 0.00047 0.00000 0.01197 0.01193 -1.02338 D22 -0.99065 0.00053 0.00000 0.01663 0.01658 -0.97407 D23 1.08499 0.00110 0.00000 0.02081 0.02084 1.10584 D24 3.11165 0.00006 0.00000 0.01288 0.01286 3.12451 D25 -3.01467 0.00083 0.00000 0.01954 0.01954 -2.99513 D26 -0.93902 0.00140 0.00000 0.02372 0.02379 -0.91523 D27 1.08763 0.00036 0.00000 0.01579 0.01581 1.10345 D28 0.74705 0.00221 0.00000 0.05308 0.05263 0.79968 D29 -2.28102 0.00304 0.00000 0.06712 0.06697 -2.21406 D30 -0.33102 -0.00113 0.00000 -0.05771 -0.05766 -0.38868 D31 1.83242 -0.00054 0.00000 -0.05392 -0.05374 1.77867 D32 -2.42172 -0.00162 0.00000 -0.06305 -0.06296 -2.48468 D33 1.80449 -0.00103 0.00000 -0.05573 -0.05568 1.74881 D34 -2.31527 -0.00044 0.00000 -0.05194 -0.05176 -2.36703 D35 -0.28621 -0.00151 0.00000 -0.06107 -0.06098 -0.34720 D36 -2.46158 -0.00175 0.00000 -0.06215 -0.06223 -2.52381 D37 -0.29815 -0.00116 0.00000 -0.05836 -0.05832 -0.35646 D38 1.73091 -0.00224 0.00000 -0.06749 -0.06754 1.66337 D39 -0.46243 0.00111 0.00000 0.02429 0.02437 -0.43807 D40 -2.19492 0.00128 0.00000 0.03986 0.04008 -2.15484 D41 1.45833 0.00208 0.00000 0.02633 0.02630 1.48463 D42 -2.27617 0.00088 0.00000 0.03197 0.03196 -2.24421 D43 1.37984 0.00128 0.00000 0.01881 0.01871 1.39856 Item Value Threshold Converged? Maximum Force 0.011352 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.123728 0.001800 NO RMS Displacement 0.031311 0.001200 NO Predicted change in Energy=-3.089760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283323 1.785181 1.233071 2 6 0 -1.668845 1.849113 1.307464 3 6 0 -2.500577 0.804237 0.918556 4 6 0 -2.041813 -0.411981 0.435544 5 6 0 -0.450185 -1.019159 1.762885 6 6 0 0.083029 0.073592 2.432235 7 1 0 -3.579483 0.908877 1.115312 8 1 0 -2.128580 2.710568 1.817671 9 1 0 1.163421 0.261733 2.338098 10 1 0 -0.382449 0.438957 3.356997 11 1 0 -1.132962 -1.719131 2.255965 12 1 0 0.158622 -1.440456 0.947392 13 1 0 0.226246 1.314555 0.381641 14 1 0 0.302210 2.548309 1.762630 15 1 0 -1.298420 -0.479504 -0.365700 16 1 0 -2.736371 -1.263221 0.509427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388990 0.000000 3 C 2.444869 1.390968 0.000000 4 C 2.925040 2.451916 1.386705 0.000000 5 C 2.858823 3.149528 2.870849 2.159578 0.000000 6 C 2.121731 2.736173 3.082221 2.955927 1.387967 7 H 3.412690 2.138108 1.101682 2.138032 3.732182 8 H 2.145478 1.101714 2.140301 3.415863 4.090340 9 H 2.373825 3.406422 3.966647 3.787760 2.138990 10 H 2.516586 2.800703 3.250521 3.465901 2.161454 11 H 3.748119 3.730842 3.166452 2.418384 1.095113 12 H 3.268281 3.780284 3.480060 2.482270 1.101438 13 H 1.098218 2.175838 2.825644 2.850951 2.794927 14 H 1.098019 2.140353 3.407325 4.002364 3.645947 15 H 2.952167 2.891220 2.177725 1.095074 2.354061 16 H 3.979178 3.385720 2.120700 1.101126 2.618658 6 7 8 9 10 6 C 0.000000 7 H 3.980701 0.000000 8 H 3.496076 2.417544 0.000000 9 H 1.100684 4.940561 4.135808 0.000000 10 H 1.097882 3.932811 3.252494 1.859913 0.000000 11 H 2.173375 3.767357 4.561315 3.033799 2.536313 12 H 2.121984 4.418257 4.818681 2.416843 3.103409 13 H 2.401132 3.896976 3.091317 2.411319 3.160684 14 H 2.573060 4.263133 2.436821 2.510235 2.731324 15 H 3.169031 3.053564 3.953839 3.731035 3.942214 16 H 3.665143 2.407477 4.227519 4.569234 4.067802 11 12 13 14 15 11 H 0.000000 12 H 1.859627 0.000000 13 H 3.816252 2.813313 0.000000 14 H 4.529254 4.073755 1.853389 0.000000 15 H 2.904682 2.184173 2.470176 4.032302 0.000000 16 H 2.414367 2.933293 3.929167 5.033016 1.856815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237154 -1.440297 0.522943 2 6 0 -1.241097 -0.801557 -0.193578 3 6 0 -1.364451 0.582247 -0.261850 4 6 0 -0.495876 1.468549 0.357018 5 6 0 1.495273 0.753448 -0.076264 6 6 0 1.480003 -0.597348 -0.394963 7 1 0 -2.127258 0.994898 -0.941222 8 1 0 -1.890804 -1.409075 -0.843638 9 1 0 2.108939 -1.276894 0.200153 10 1 0 1.272508 -0.922557 -1.422839 11 1 0 1.601360 1.525269 -0.845880 12 1 0 1.879019 1.018265 0.921622 13 1 0 0.091254 -1.074206 1.504884 14 1 0 -0.071958 -2.511286 0.345913 15 1 0 -0.219252 1.374632 1.412407 16 1 0 -0.463989 2.490697 -0.051241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3621718 3.7181724 2.3345754 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.7614477756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.039571 Diff= 0.470D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.662059 Diff=-0.538D+01 RMSDP= 0.590D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.298533 Diff=-0.364D+00 RMSDP= 0.255D-02. It= 4 PL= 0.146D-02 DiagD=F ESCF= 3.250555 Diff=-0.480D-01 RMSDP= 0.364D-03. It= 5 PL= 0.601D-03 DiagD=F ESCF= 3.262723 Diff= 0.122D-01 RMSDP= 0.236D-03. It= 6 PL= 0.264D-03 DiagD=F ESCF= 3.262429 Diff=-0.294D-03 RMSDP= 0.309D-03. It= 7 PL= 0.105D-03 DiagD=F ESCF= 3.262074 Diff=-0.355D-03 RMSDP= 0.944D-04. It= 8 PL= 0.688D-04 DiagD=F ESCF= 3.262155 Diff= 0.817D-04 RMSDP= 0.727D-04. 3-point extrapolation. It= 9 PL= 0.476D-04 DiagD=F ESCF= 3.262130 Diff=-0.258D-04 RMSDP= 0.187D-03. It= 10 PL= 0.184D-03 DiagD=F ESCF= 3.262118 Diff=-0.116D-04 RMSDP= 0.835D-04. It= 11 PL= 0.538D-04 DiagD=F ESCF= 3.262141 Diff= 0.233D-04 RMSDP= 0.641D-04. It= 12 PL= 0.384D-04 DiagD=F ESCF= 3.262121 Diff=-0.201D-04 RMSDP= 0.181D-03. It= 13 PL= 0.539D-05 DiagD=F ESCF= 3.262027 Diff=-0.938D-04 RMSDP= 0.800D-05. 4-point extrapolation. It= 14 PL= 0.321D-05 DiagD=F ESCF= 3.262092 Diff= 0.648D-04 RMSDP= 0.626D-05. It= 15 PL= 0.187D-05 DiagD=F ESCF= 3.262095 Diff= 0.224D-05 RMSDP= 0.148D-04. It= 16 PL= 0.153D-05 DiagD=F ESCF= 3.262091 Diff=-0.308D-05 RMSDP= 0.150D-05. It= 17 PL= 0.913D-06 DiagD=F ESCF= 3.262092 Diff= 0.385D-06 RMSDP= 0.116D-05. 3-point extrapolation. It= 18 PL= 0.647D-06 DiagD=F ESCF= 3.262092 Diff=-0.655D-08 RMSDP= 0.314D-05. It= 19 PL= 0.260D-05 DiagD=F ESCF= 3.262092 Diff=-0.261D-08 RMSDP= 0.132D-05. It= 20 PL= 0.725D-06 DiagD=F ESCF= 3.262092 Diff= 0.534D-08 RMSDP= 0.101D-05. It= 21 PL= 0.515D-06 DiagD=F ESCF= 3.262092 Diff=-0.498D-08 RMSDP= 0.290D-05. It= 22 PL= 0.643D-07 DiagD=F ESCF= 3.262092 Diff=-0.241D-07 RMSDP= 0.114D-06. 4-point extrapolation. It= 23 PL= 0.366D-07 DiagD=F ESCF= 3.262092 Diff= 0.168D-07 RMSDP= 0.891D-07. Energy= 0.119882014829 NIter= 24. Dipole moment= 0.223115 -0.015173 0.034538 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002429807 -0.008447487 0.006595532 2 6 0.000266227 -0.003465670 -0.004550516 3 6 0.004407781 0.004269136 0.001319598 4 6 0.005162951 -0.002399585 0.005336024 5 6 -0.004354780 0.004633354 -0.005769005 6 6 -0.001653116 0.006028160 -0.005709215 7 1 -0.001123821 -0.001133792 0.004879375 8 1 -0.000597018 0.000013635 0.001901877 9 1 -0.000062504 0.004085543 -0.000982176 10 1 -0.000186037 0.000522783 -0.000056604 11 1 -0.004784004 0.002222978 -0.000540218 12 1 -0.001390373 -0.003560298 0.000114239 13 1 -0.000747015 -0.002826177 0.000104812 14 1 0.001844725 0.000547677 -0.000178338 15 1 0.003989028 0.001326667 0.000500720 16 1 0.001657762 -0.001816924 -0.002966104 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447487 RMS 0.003339542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005944176 RMS 0.001520659 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 --- -0.06531 0.00573 0.01255 0.01489 0.01796 Eigenvalues --- 0.02052 0.02606 0.02811 0.02866 0.03630 Eigenvalues --- 0.03984 0.04012 0.04721 0.04884 0.05185 Eigenvalues --- 0.05860 0.06638 0.07446 0.07676 0.07710 Eigenvalues --- 0.08160 0.08373 0.08751 0.09332 0.09956 Eigenvalues --- 0.15817 0.16040 0.18916 0.31517 0.31719 Eigenvalues --- 0.33052 0.33398 0.34205 0.35333 0.36284 Eigenvalues --- 0.37034 0.37231 0.37314 0.37688 0.39060 Eigenvalues --- 0.39677 0.420881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11758 0.43491 0.21702 0.19470 -0.01671 R6 R7 R8 R9 R10 1 -0.00509 0.10495 -0.00352 0.10037 -0.09166 R11 R12 R13 R14 R15 1 -0.00266 0.02626 0.36934 0.16877 0.19395 R16 R17 R18 R19 R20 1 -0.01001 -0.01802 -0.11218 -0.01267 -0.01639 R21 R22 R23 R24 R25 1 0.12189 0.10692 0.25468 -0.01689 -0.01867 R26 R27 A1 A2 A3 1 0.12334 -0.04447 0.04014 0.00767 0.01574 A4 A5 A6 A7 A8 1 0.02749 -0.00153 -0.02263 0.01523 -0.01900 A9 A10 A11 A12 A13 1 0.00612 0.03886 0.02639 0.01631 0.03705 A14 A15 A16 A17 A18 1 0.03384 0.01430 0.03904 0.03114 0.01657 A19 A20 A21 A22 A23 1 -0.02245 -0.13938 0.01808 -0.01687 -0.11414 A24 A25 A26 A27 A28 1 -0.04247 -0.02300 -0.08378 -0.07140 0.01069 A29 A30 D1 D2 D3 1 -0.08647 -0.10801 -0.17857 -0.15276 -0.01731 D4 D5 D6 D7 D8 1 0.00850 0.01187 0.03426 -0.01538 0.00700 D9 D10 D11 D12 D13 1 0.18731 -0.00075 0.16655 -0.02151 0.24584 D14 D15 D16 D17 D18 1 0.05024 0.05613 -0.13947 -0.00695 0.01886 D19 D20 D21 D22 D23 1 -0.02504 -0.01198 -0.01259 -0.03213 -0.01908 D24 D25 D26 D27 D28 1 -0.01968 -0.01850 -0.00544 -0.00605 0.04899 D29 D30 D31 D32 D33 1 0.02824 -0.03549 -0.03926 -0.03221 -0.03054 D34 D35 D36 D37 D38 1 -0.03432 -0.02726 -0.03782 -0.04159 -0.03454 D39 D40 D41 D42 D43 1 0.05860 0.14074 -0.05486 0.16370 -0.02601 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02326 -0.11758 -0.00634 -0.06531 2 R2 -0.28419 0.43491 -0.00936 0.00573 3 R3 -0.17456 0.21702 -0.00070 0.01255 4 R4 -0.15234 0.19470 0.00016 0.01489 5 R5 0.00567 -0.01671 -0.00047 0.01796 6 R6 0.00462 -0.00509 -0.00212 0.02052 7 R7 -0.04743 0.10495 -0.00039 0.02606 8 R8 0.00523 -0.00352 0.00059 0.02811 9 R9 -0.07364 0.10037 0.00035 0.02866 10 R10 0.01897 -0.09166 -0.00097 0.03630 11 R11 0.00522 -0.00266 0.00025 0.03984 12 R12 0.05733 0.02626 -0.00056 0.04012 13 R13 -0.25826 0.36934 0.00092 0.04721 14 R14 -0.17561 0.16877 0.00077 0.04884 15 R15 -0.15997 0.19395 0.00052 0.05185 16 R16 0.00150 -0.01001 0.00055 0.05860 17 R17 0.00614 -0.01802 0.00046 0.06638 18 R18 0.01524 -0.11218 -0.00009 0.07446 19 R19 0.00144 -0.01267 -0.00026 0.07676 20 R20 0.00425 -0.01639 -0.00005 0.07710 21 R21 -0.11585 0.12189 -0.00019 0.08160 22 R22 -0.11721 0.10692 -0.00033 0.08373 23 R23 -0.22796 0.25468 -0.00153 0.08751 24 R24 0.00474 -0.01689 -0.00064 0.09332 25 R25 0.00522 -0.01867 -0.00080 0.09956 26 R26 -0.11208 0.12334 -0.00011 0.15817 27 R27 0.08729 -0.04447 0.00040 0.16040 28 A1 -0.01636 0.04014 0.00030 0.18916 29 A2 -0.01069 0.00767 -0.00038 0.31517 30 A3 -0.01450 0.01574 -0.00094 0.31719 31 A4 0.00573 0.02749 0.00042 0.33052 32 A5 -0.00281 -0.00153 0.00199 0.33398 33 A6 -0.00424 -0.02263 0.00066 0.34205 34 A7 0.01819 0.01523 0.00429 0.35333 35 A8 -0.00945 -0.01900 0.00133 0.36284 36 A9 -0.00971 0.00612 0.00378 0.37034 37 A10 -0.00925 0.03886 0.00022 0.37231 38 A11 -0.02284 0.02639 0.00265 0.37314 39 A12 -0.01333 0.01631 -0.00316 0.37688 40 A13 -0.00951 0.03705 0.00544 0.39060 41 A14 -0.02329 0.03384 -0.00097 0.39677 42 A15 -0.01353 0.01430 -0.00155 0.42088 43 A16 -0.01269 0.03904 0.000001000.00000 44 A17 -0.01318 0.03114 0.000001000.00000 45 A18 -0.02110 0.01657 0.000001000.00000 46 A19 0.02848 -0.02245 0.000001000.00000 47 A20 0.07526 -0.13938 0.000001000.00000 48 A21 -0.00993 0.01808 0.000001000.00000 49 A22 0.03505 -0.01687 0.000001000.00000 50 A23 0.05858 -0.11414 0.000001000.00000 51 A24 0.00226 -0.04247 0.000001000.00000 52 A25 0.02758 -0.02300 0.000001000.00000 53 A26 0.02922 -0.08378 0.000001000.00000 54 A27 0.03843 -0.07140 0.000001000.00000 55 A28 -0.00128 0.01069 0.000001000.00000 56 A29 0.04041 -0.08647 0.000001000.00000 57 A30 0.05831 -0.10801 0.000001000.00000 58 D1 0.16055 -0.17857 0.000001000.00000 59 D2 0.14923 -0.15276 0.000001000.00000 60 D3 0.05389 -0.01731 0.000001000.00000 61 D4 0.04257 0.00850 0.000001000.00000 62 D5 0.01643 0.01187 0.000001000.00000 63 D6 0.00655 0.03426 0.000001000.00000 64 D7 0.02758 -0.01538 0.000001000.00000 65 D8 0.01769 0.00700 0.000001000.00000 66 D9 -0.22921 0.18731 0.000001000.00000 67 D10 -0.12297 -0.00075 0.000001000.00000 68 D11 -0.21932 0.16655 0.000001000.00000 69 D12 -0.11308 -0.02151 0.000001000.00000 70 D13 -0.20506 0.24584 0.000001000.00000 71 D14 -0.09578 0.05024 0.000001000.00000 72 D15 -0.10004 0.05613 0.000001000.00000 73 D16 0.00924 -0.13947 0.000001000.00000 74 D17 0.05597 -0.00695 0.000001000.00000 75 D18 0.04465 0.01886 0.000001000.00000 76 D19 0.00974 -0.02504 0.000001000.00000 77 D20 0.01009 -0.01198 0.000001000.00000 78 D21 -0.00276 -0.01259 0.000001000.00000 79 D22 0.00600 -0.03213 0.000001000.00000 80 D23 0.00635 -0.01908 0.000001000.00000 81 D24 -0.00650 -0.01968 0.000001000.00000 82 D25 0.00482 -0.01850 0.000001000.00000 83 D26 0.00516 -0.00544 0.000001000.00000 84 D27 -0.00769 -0.00605 0.000001000.00000 85 D28 -0.13701 0.04899 0.000001000.00000 86 D29 -0.12712 0.02824 0.000001000.00000 87 D30 0.15861 -0.03549 0.000001000.00000 88 D31 0.16871 -0.03926 0.000001000.00000 89 D32 0.15803 -0.03221 0.000001000.00000 90 D33 0.16994 -0.03054 0.000001000.00000 91 D34 0.18005 -0.03432 0.000001000.00000 92 D35 0.16937 -0.02726 0.000001000.00000 93 D36 0.16814 -0.03782 0.000001000.00000 94 D37 0.17824 -0.04159 0.000001000.00000 95 D38 0.16757 -0.03454 0.000001000.00000 96 D39 -0.10959 0.05860 0.000001000.00000 97 D40 -0.15232 0.14074 0.000001000.00000 98 D41 -0.04304 -0.05486 0.000001000.00000 99 D42 -0.16233 0.16370 0.000001000.00000 100 D43 -0.05731 -0.02601 0.000001000.00000 RFO step: Lambda0=6.092576862D-04 Lambda=-7.28865769D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.03019476 RMS(Int)= 0.00066667 Iteration 2 RMS(Cart)= 0.00055460 RMS(Int)= 0.00021248 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62481 -0.00225 0.00000 -0.00380 -0.00366 2.62115 R2 4.00949 -0.00429 0.00000 -0.01699 -0.01687 3.99262 R3 4.48588 -0.00267 0.00000 -0.03528 -0.03512 4.45076 R4 4.75566 -0.00141 0.00000 -0.01313 -0.01299 4.74267 R5 2.07533 0.00151 0.00000 0.00216 0.00216 2.07749 R6 2.07496 0.00128 0.00000 0.00155 0.00155 2.07650 R7 2.62855 -0.00594 0.00000 0.00526 0.00524 2.63379 R8 2.08194 0.00114 0.00000 0.00072 0.00072 2.08266 R9 5.29256 -0.00241 0.00000 -0.04390 -0.04387 5.24869 R10 2.62049 0.00203 0.00000 -0.00275 -0.00236 2.61813 R11 2.08188 0.00186 0.00000 0.00127 0.00127 2.08314 R12 5.98373 -0.00203 0.00000 -0.09658 -0.09741 5.88632 R13 4.08101 -0.00374 0.00000 -0.00487 -0.00498 4.07603 R14 4.57008 -0.00157 0.00000 -0.01827 -0.01772 4.55237 R15 4.69081 -0.00217 0.00000 -0.01579 -0.01571 4.67510 R16 2.06939 0.00283 0.00000 0.00366 0.00378 2.07317 R17 2.08083 0.00150 0.00000 -0.00028 -0.00042 2.08041 R18 2.62288 0.00221 0.00000 -0.00337 -0.00282 2.62006 R19 2.06946 0.00290 0.00000 0.00296 0.00305 2.07251 R20 2.08142 0.00158 0.00000 0.00068 0.00064 2.08206 R21 5.28165 -0.00234 0.00000 -0.03187 -0.03202 5.24963 R22 4.44853 -0.00073 0.00000 -0.00043 -0.00019 4.44834 R23 4.94855 -0.00226 0.00000 -0.01177 -0.01153 4.93702 R24 2.07999 0.00192 0.00000 0.00152 0.00145 2.08144 R25 2.07470 0.00159 0.00000 0.00105 0.00097 2.07566 R26 4.53748 -0.00086 0.00000 -0.01017 -0.01012 4.52736 R27 5.98860 -0.00077 0.00000 -0.05169 -0.05233 5.93627 A1 2.12244 -0.00018 0.00000 -0.00302 -0.00302 2.11942 A2 2.06475 0.00023 0.00000 0.00917 0.00913 2.07388 A3 2.00900 -0.00025 0.00000 -0.00132 -0.00136 2.00764 A4 2.14946 -0.00017 0.00000 -0.01284 -0.01310 2.13637 A5 2.06808 0.00018 0.00000 0.00668 0.00676 2.07484 A6 2.05707 -0.00011 0.00000 0.00441 0.00448 2.06154 A7 2.16325 0.00005 0.00000 -0.01212 -0.01271 2.15054 A8 2.05365 -0.00043 0.00000 0.00309 0.00329 2.05694 A9 2.05952 0.00032 0.00000 0.00751 0.00777 2.06729 A10 2.13355 -0.00016 0.00000 0.00083 0.00072 2.13428 A11 2.03306 0.00069 0.00000 0.01359 0.01365 2.04670 A12 2.01487 -0.00060 0.00000 -0.00487 -0.00505 2.00983 A13 2.12423 0.00025 0.00000 0.00320 0.00325 2.12748 A14 2.03292 0.00040 0.00000 0.01001 0.01008 2.04300 A15 2.01917 -0.00070 0.00000 -0.00632 -0.00654 2.01263 A16 2.06056 0.00043 0.00000 0.00961 0.00961 2.07017 A17 2.10057 0.00015 0.00000 0.00127 0.00132 2.10189 A18 2.01675 -0.00075 0.00000 -0.00492 -0.00498 2.01177 A19 1.75086 0.00033 0.00000 -0.00883 -0.00891 1.74195 A20 1.58316 0.00123 0.00000 0.00214 0.00211 1.58527 A21 1.76807 -0.00115 0.00000 -0.00477 -0.00459 1.76349 A22 1.85077 -0.00086 0.00000 -0.01817 -0.01851 1.83226 A23 1.50280 0.00076 0.00000 0.00127 0.00142 1.50422 A24 1.77858 0.00016 0.00000 -0.00427 -0.00401 1.77457 A25 1.93712 -0.00049 0.00000 -0.00122 -0.00175 1.93537 A26 1.56774 0.00025 0.00000 -0.00826 -0.00791 1.55983 A27 1.63068 0.00022 0.00000 -0.00651 -0.00639 1.62429 A28 1.87153 -0.00078 0.00000 -0.00300 -0.00324 1.86829 A29 1.55405 0.00014 0.00000 -0.01125 -0.01118 1.54287 A30 1.70560 0.00091 0.00000 0.00093 0.00098 1.70657 D1 0.69450 0.00047 0.00000 -0.02587 -0.02568 0.66883 D2 -2.59058 -0.00042 0.00000 -0.03994 -0.03993 -2.63051 D3 -2.90447 -0.00009 0.00000 -0.01415 -0.01397 -2.91844 D4 0.09363 -0.00097 0.00000 -0.02822 -0.02822 0.06541 D5 0.01608 -0.00078 0.00000 -0.01651 -0.01652 -0.00044 D6 3.03022 -0.00143 0.00000 -0.03018 -0.03044 2.99978 D7 -2.98287 0.00008 0.00000 -0.00272 -0.00256 -2.98543 D8 0.03127 -0.00057 0.00000 -0.01639 -0.01648 0.01479 D9 -0.86905 0.00134 0.00000 0.05948 0.05914 -0.80992 D10 2.76361 0.00164 0.00000 0.03912 0.03866 2.80228 D11 2.40039 0.00204 0.00000 0.07350 0.07345 2.47384 D12 -0.25013 0.00235 0.00000 0.05314 0.05297 -0.19716 D13 2.32220 0.00085 0.00000 0.04547 0.04558 2.36778 D14 -0.32151 0.00141 0.00000 0.03367 0.03356 -0.28795 D15 -0.31822 0.00114 0.00000 0.03215 0.03218 -0.28604 D16 -2.96193 0.00170 0.00000 0.02035 0.02016 -2.94178 D17 -1.00341 -0.00117 0.00000 -0.02198 -0.02173 -1.02514 D18 1.99469 -0.00206 0.00000 -0.03604 -0.03598 1.95871 D19 1.16122 0.00070 0.00000 0.01190 0.01186 1.17309 D20 -3.04206 0.00109 0.00000 0.01772 0.01773 -3.02433 D21 -1.02338 0.00039 0.00000 0.01119 0.01117 -1.01221 D22 -0.97407 0.00057 0.00000 0.01567 0.01563 -0.95843 D23 1.10584 0.00095 0.00000 0.02149 0.02150 1.12734 D24 3.12451 0.00026 0.00000 0.01496 0.01494 3.13945 D25 -2.99513 0.00068 0.00000 0.01706 0.01706 -2.97807 D26 -0.91523 0.00106 0.00000 0.02288 0.02293 -0.89230 D27 1.10345 0.00037 0.00000 0.01635 0.01637 1.11981 D28 0.79968 0.00165 0.00000 0.04931 0.04892 0.84860 D29 -2.21406 0.00236 0.00000 0.06333 0.06323 -2.15083 D30 -0.38868 -0.00107 0.00000 -0.05582 -0.05574 -0.44441 D31 1.77867 -0.00080 0.00000 -0.05643 -0.05622 1.72245 D32 -2.48468 -0.00148 0.00000 -0.06347 -0.06336 -2.54804 D33 1.74881 -0.00110 0.00000 -0.05644 -0.05637 1.69244 D34 -2.36703 -0.00083 0.00000 -0.05704 -0.05685 -2.42388 D35 -0.34720 -0.00151 0.00000 -0.06408 -0.06399 -0.41119 D36 -2.52381 -0.00155 0.00000 -0.06127 -0.06133 -2.58514 D37 -0.35646 -0.00129 0.00000 -0.06187 -0.06181 -0.41828 D38 1.66337 -0.00197 0.00000 -0.06891 -0.06896 1.59441 D39 -0.43807 0.00084 0.00000 0.02415 0.02423 -0.41384 D40 -2.15484 0.00095 0.00000 0.03562 0.03583 -2.11901 D41 1.48463 0.00151 0.00000 0.02382 0.02381 1.50844 D42 -2.24421 0.00073 0.00000 0.03400 0.03398 -2.21022 D43 1.39856 0.00102 0.00000 0.02067 0.02058 1.41913 Item Value Threshold Converged? Maximum Force 0.005944 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.117412 0.001800 NO RMS Displacement 0.030305 0.001200 NO Predicted change in Energy=-2.496832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287375 1.774346 1.218267 2 6 0 -1.669008 1.844764 1.318481 3 6 0 -2.500428 0.795415 0.931017 4 6 0 -2.024592 -0.399430 0.415830 5 6 0 -0.466069 -1.011534 1.775515 6 6 0 0.075703 0.083184 2.431558 7 1 0 -3.574103 0.874543 1.167964 8 1 0 -2.121159 2.694931 1.854565 9 1 0 1.154649 0.279148 2.328274 10 1 0 -0.383189 0.461444 3.355032 11 1 0 -1.176400 -1.687937 2.266141 12 1 0 0.137937 -1.464150 0.972877 13 1 0 0.201281 1.285715 0.363252 14 1 0 0.320256 2.534154 1.729069 15 1 0 -1.255767 -0.435634 -0.365946 16 1 0 -2.701214 -1.267289 0.447295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387051 0.000000 3 C 2.436888 1.393743 0.000000 4 C 2.896054 2.444917 1.385457 0.000000 5 C 2.846679 3.132790 2.849010 2.156944 0.000000 6 C 2.112801 2.717742 3.065183 2.950815 1.386475 7 H 3.408043 2.143214 1.102353 2.142357 3.685957 8 H 2.148282 1.102094 2.145914 3.413847 4.059982 9 H 2.355242 3.382879 3.946954 3.771668 2.144324 10 H 2.509712 2.777489 3.235751 3.474797 2.161343 11 H 3.725024 3.690622 3.114906 2.409010 1.096724 12 H 3.275510 3.785948 3.473955 2.473957 1.101777 13 H 1.099362 2.173241 2.803923 2.792308 2.777984 14 H 1.098837 2.144998 3.408279 3.978545 3.632130 15 H 2.886438 2.865009 2.178710 1.097076 2.353962 16 H 3.958858 3.392534 2.128156 1.100903 2.612556 6 7 8 9 10 6 C 0.000000 7 H 3.942588 0.000000 8 H 3.461264 2.428226 0.000000 9 H 1.101451 4.905293 4.097722 0.000000 10 H 1.098393 3.890481 3.203187 1.858066 0.000000 11 H 2.175314 3.677128 4.502388 3.050749 2.536672 12 H 2.127408 4.391672 4.814442 2.431027 3.107112 13 H 2.395776 3.882028 3.098973 2.404870 3.157812 14 H 2.561358 4.270267 2.449920 2.477965 2.726668 15 H 3.141339 3.073129 3.934464 3.685083 3.925788 16 H 3.670468 2.422549 4.244533 4.560397 4.100816 11 12 13 14 15 11 H 0.000000 12 H 1.857443 0.000000 13 H 3.789669 2.817342 0.000000 14 H 4.511594 4.073267 1.854242 0.000000 15 H 2.915894 2.189225 2.370181 3.961386 0.000000 16 H 2.410436 2.894092 3.866441 5.022270 1.855351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221858 -1.426433 0.538089 2 6 0 -1.223246 -0.816655 -0.203063 3 6 0 -1.359831 0.568419 -0.276776 4 6 0 -0.515479 1.450255 0.378149 5 6 0 1.476151 0.769404 -0.093294 6 6 0 1.477934 -0.584438 -0.392330 7 1 0 -2.092495 0.976353 -0.992301 8 1 0 -1.842465 -1.435973 -0.872110 9 1 0 2.104798 -1.257610 0.213538 10 1 0 1.273296 -0.928503 -1.415174 11 1 0 1.539963 1.535671 -0.875322 12 1 0 1.874152 1.065875 0.890380 13 1 0 0.094073 -1.027368 1.512527 14 1 0 -0.032495 -2.498843 0.391387 15 1 0 -0.232428 1.318762 1.429894 16 1 0 -0.488431 2.488319 0.012529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751067 3.7471112 2.3663750 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.0708763413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.966525 Diff= 0.463D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.592473 Diff=-0.537D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.230670 Diff=-0.362D+00 RMSDP= 0.252D-02. It= 4 PL= 0.145D-02 DiagD=F ESCF= 3.183555 Diff=-0.471D-01 RMSDP= 0.327D-03. It= 5 PL= 0.591D-03 DiagD=F ESCF= 3.195648 Diff= 0.121D-01 RMSDP= 0.204D-03. It= 6 PL= 0.247D-03 DiagD=F ESCF= 3.195422 Diff=-0.226D-03 RMSDP= 0.261D-03. It= 7 PL= 0.917D-04 DiagD=F ESCF= 3.195166 Diff=-0.257D-03 RMSDP= 0.786D-04. It= 8 PL= 0.577D-04 DiagD=F ESCF= 3.195226 Diff= 0.604D-04 RMSDP= 0.603D-04. 3-point extrapolation. It= 9 PL= 0.387D-04 DiagD=F ESCF= 3.195208 Diff=-0.178D-04 RMSDP= 0.144D-03. It= 10 PL= 0.142D-03 DiagD=F ESCF= 3.195199 Diff=-0.955D-05 RMSDP= 0.705D-04. It= 11 PL= 0.444D-04 DiagD=F ESCF= 3.195218 Diff= 0.188D-04 RMSDP= 0.539D-04. It= 12 PL= 0.309D-04 DiagD=F ESCF= 3.195203 Diff=-0.142D-04 RMSDP= 0.142D-03. 3-point extrapolation. It= 13 PL= 0.464D-05 DiagD=F ESCF= 3.195144 Diff=-0.593D-04 RMSDP= 0.823D-05. It= 14 PL= 0.280D-05 DiagD=F ESCF= 3.195186 Diff= 0.418D-04 RMSDP= 0.627D-05. It= 15 PL= 0.176D-05 DiagD=F ESCF= 3.195183 Diff=-0.263D-05 RMSDP= 0.146D-04. It= 16 PL= 0.129D-05 DiagD=F ESCF= 3.195183 Diff=-0.652D-06 RMSDP= 0.141D-05. 4-point extrapolation. It= 17 PL= 0.762D-06 DiagD=F ESCF= 3.195183 Diff= 0.389D-06 RMSDP= 0.109D-05. It= 18 PL= 0.853D-06 DiagD=F ESCF= 3.195183 Diff= 0.165D-07 RMSDP= 0.100D-04. It= 19 PL= 0.144D-05 DiagD=F ESCF= 3.195183 Diff=-0.272D-06 RMSDP= 0.165D-05. It= 20 PL= 0.977D-06 DiagD=F ESCF= 3.195183 Diff= 0.261D-06 RMSDP= 0.126D-05. 3-point extrapolation. It= 21 PL= 0.658D-06 DiagD=F ESCF= 3.195183 Diff=-0.771D-08 RMSDP= 0.310D-05. It= 22 PL= 0.249D-05 DiagD=F ESCF= 3.195183 Diff=-0.380D-08 RMSDP= 0.146D-05. It= 23 PL= 0.753D-06 DiagD=F ESCF= 3.195183 Diff= 0.755D-08 RMSDP= 0.111D-05. It= 24 PL= 0.531D-06 DiagD=F ESCF= 3.195183 Diff=-0.607D-08 RMSDP= 0.306D-05. It= 25 PL= 0.866D-07 DiagD=F ESCF= 3.195183 Diff=-0.272D-07 RMSDP= 0.142D-06. 4-point extrapolation. It= 26 PL= 0.480D-07 DiagD=F ESCF= 3.195183 Diff= 0.186D-07 RMSDP= 0.110D-06. It= 27 PL= 0.405D-07 DiagD=F ESCF= 3.195183 Diff= 0.690D-09 RMSDP= 0.163D-06. It= 28 PL= 0.324D-07 DiagD=F ESCF= 3.195183 Diff=-0.838D-09 RMSDP= 0.507D-07. Energy= 0.117423113247 NIter= 29. Dipole moment= 0.227777 -0.015600 0.034639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001498270 -0.005450857 0.005275509 2 6 -0.000773164 -0.003392540 -0.003426167 3 6 0.003783203 0.003188019 0.001323553 4 6 0.003551681 -0.001705551 0.003806987 5 6 -0.002930011 0.002512694 -0.004201469 6 6 -0.000582725 0.004034984 -0.004823711 7 1 -0.000200464 -0.000939544 0.003537560 8 1 -0.000324233 -0.000350766 0.001156976 9 1 -0.000283475 0.002704167 -0.000793085 10 1 -0.000344911 0.000356218 -0.000336572 11 1 -0.003613470 0.002883284 -0.000419207 12 1 -0.001199704 -0.002727247 0.000479686 13 1 -0.000680718 -0.002113104 0.000362600 14 1 0.001005340 0.000454764 -0.000540705 15 1 0.002729732 0.001616506 0.001029362 16 1 0.001361189 -0.001071027 -0.002431318 ------------------------------------------------------------------- Cartesian Forces: Max 0.005450857 RMS 0.002470498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005630891 RMS 0.001135854 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 --- -0.06483 0.00591 0.01266 0.01493 0.01807 Eigenvalues --- 0.02076 0.02601 0.02809 0.02873 0.03618 Eigenvalues --- 0.03974 0.04022 0.04731 0.04863 0.05181 Eigenvalues --- 0.05875 0.06643 0.07404 0.07679 0.07730 Eigenvalues --- 0.08163 0.08371 0.08746 0.09295 0.09955 Eigenvalues --- 0.15768 0.16013 0.18819 0.31543 0.31758 Eigenvalues --- 0.33047 0.33716 0.34221 0.35358 0.36387 Eigenvalues --- 0.37034 0.37231 0.37316 0.37703 0.38998 Eigenvalues --- 0.39668 0.421931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11823 0.43734 0.21965 0.19576 -0.01676 R6 R7 R8 R9 R10 1 -0.00527 0.10197 -0.00375 0.10340 -0.09142 R11 R12 R13 R14 R15 1 -0.00285 0.03121 0.36959 0.17015 0.19536 R16 R17 R18 R19 R20 1 -0.00982 -0.01804 -0.11164 -0.01236 -0.01651 R21 R22 R23 R24 R25 1 0.12641 0.10710 0.25589 -0.01697 -0.01862 R26 R27 A1 A2 A3 1 0.12336 -0.04034 0.03931 0.00671 0.01552 A4 A5 A6 A7 A8 1 0.02742 -0.00114 -0.02236 0.01521 -0.01879 A9 A10 A11 A12 A13 1 0.00642 0.03715 0.02420 0.01596 0.03580 A14 A15 A16 A17 A18 1 0.03230 0.01383 0.03791 0.02990 0.01592 A19 A20 A21 A22 A23 1 -0.02209 -0.14046 0.01909 -0.01660 -0.11402 A24 A25 A26 A27 A28 1 -0.04170 -0.02373 -0.08268 -0.07037 0.01147 A29 A30 D1 D2 D3 1 -0.08543 -0.10862 -0.17833 -0.15098 -0.01700 D4 D5 D6 D7 D8 1 0.01034 0.01291 0.03699 -0.01602 0.00806 D9 D10 D11 D12 D13 1 0.18495 -0.00406 0.16264 -0.02636 0.24378 D14 D15 D16 D17 D18 1 0.04803 0.05350 -0.14224 -0.00575 0.02159 D19 D20 D21 D22 D23 1 -0.02683 -0.01395 -0.01330 -0.03431 -0.02142 D24 D25 D26 D27 D28 1 -0.02078 -0.02091 -0.00802 -0.00738 0.04623 D29 D30 D31 D32 D33 1 0.02393 -0.03268 -0.03671 -0.02826 -0.02690 D34 D35 D36 D37 D38 1 -0.03093 -0.02248 -0.03399 -0.03802 -0.02957 D39 D40 D41 D42 D43 1 0.05737 0.13873 -0.05701 0.16242 -0.02786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02212 -0.11823 -0.00437 -0.06483 2 R2 -0.29626 0.43734 -0.00737 0.00591 3 R3 -0.18600 0.21965 -0.00001 0.01266 4 R4 -0.15894 0.19576 0.00017 0.01493 5 R5 0.00654 -0.01676 -0.00045 0.01807 6 R6 0.00545 -0.00527 0.00158 0.02076 7 R7 -0.04921 0.10197 0.00024 0.02601 8 R8 0.00607 -0.00375 0.00044 0.02809 9 R9 -0.08320 0.10340 0.00022 0.02873 10 R10 0.01750 -0.09142 -0.00061 0.03618 11 R11 0.00612 -0.00285 0.00031 0.03974 12 R12 0.04862 0.03121 -0.00018 0.04022 13 R13 -0.26622 0.36959 0.00043 0.04731 14 R14 -0.18551 0.17015 0.00053 0.04863 15 R15 -0.16782 0.19536 0.00027 0.05181 16 R16 0.00248 -0.00982 0.00040 0.05875 17 R17 0.00716 -0.01804 0.00029 0.06643 18 R18 0.01329 -0.11164 -0.00001 0.07404 19 R19 0.00235 -0.01236 -0.00017 0.07679 20 R20 0.00528 -0.01651 -0.00005 0.07730 21 R21 -0.12487 0.12641 -0.00007 0.08163 22 R22 -0.12174 0.10710 -0.00014 0.08371 23 R23 -0.23724 0.25589 -0.00059 0.08746 24 R24 0.00568 -0.01697 -0.00015 0.09295 25 R25 0.00628 -0.01862 -0.00038 0.09955 26 R26 -0.11644 0.12336 -0.00013 0.15768 27 R27 0.08460 -0.04034 0.00030 0.16013 28 A1 -0.01590 0.03931 0.00034 0.18819 29 A2 -0.00953 0.00671 -0.00034 0.31543 30 A3 -0.01503 0.01552 -0.00047 0.31758 31 A4 0.00560 0.02742 -0.00007 0.33047 32 A5 -0.00285 -0.00114 0.00100 0.33716 33 A6 -0.00458 -0.02236 0.00112 0.34221 34 A7 0.01926 0.01521 0.00313 0.35358 35 A8 -0.01033 -0.01879 -0.00032 0.36387 36 A9 -0.01024 0.00642 0.00286 0.37034 37 A10 -0.00741 0.03715 0.00011 0.37231 38 A11 -0.02179 0.02420 0.00138 0.37316 39 A12 -0.01389 0.01596 -0.00284 0.37703 40 A13 -0.00828 0.03580 0.00414 0.38998 41 A14 -0.02286 0.03230 -0.00106 0.39668 42 A15 -0.01397 0.01383 -0.00124 0.42193 43 A16 -0.01153 0.03791 0.000001000.00000 44 A17 -0.01252 0.02990 0.000001000.00000 45 A18 -0.02205 0.01592 0.000001000.00000 46 A19 0.02819 -0.02209 0.000001000.00000 47 A20 0.07845 -0.14046 0.000001000.00000 48 A21 -0.01260 0.01909 0.000001000.00000 49 A22 0.03509 -0.01660 0.000001000.00000 50 A23 0.05958 -0.11402 0.000001000.00000 51 A24 0.00062 -0.04170 0.000001000.00000 52 A25 0.03059 -0.02373 0.000001000.00000 53 A26 0.02720 -0.08268 0.000001000.00000 54 A27 0.03753 -0.07037 0.000001000.00000 55 A28 -0.00149 0.01147 0.000001000.00000 56 A29 0.03932 -0.08543 0.000001000.00000 57 A30 0.06039 -0.10862 0.000001000.00000 58 D1 0.16056 -0.17833 0.000001000.00000 59 D2 0.14633 -0.15098 0.000001000.00000 60 D3 0.05317 -0.01700 0.000001000.00000 61 D4 0.03894 0.01034 0.000001000.00000 62 D5 0.01370 0.01291 0.000001000.00000 63 D6 0.00187 0.03699 0.000001000.00000 64 D7 0.02768 -0.01602 0.000001000.00000 65 D8 0.01586 0.00806 0.000001000.00000 66 D9 -0.22433 0.18495 0.000001000.00000 67 D10 -0.11734 -0.00406 0.000001000.00000 68 D11 -0.21245 0.16264 0.000001000.00000 69 D12 -0.10546 -0.02636 0.000001000.00000 70 D13 -0.20345 0.24378 0.000001000.00000 71 D14 -0.09208 0.04803 0.000001000.00000 72 D15 -0.09671 0.05350 0.000001000.00000 73 D16 0.01467 -0.14224 0.000001000.00000 74 D17 0.05256 -0.00575 0.000001000.00000 75 D18 0.03833 0.02159 0.000001000.00000 76 D19 0.01317 -0.02683 0.000001000.00000 77 D20 0.01401 -0.01395 0.000001000.00000 78 D21 -0.00080 -0.01330 0.000001000.00000 79 D22 0.00916 -0.03431 0.000001000.00000 80 D23 0.01000 -0.02142 0.000001000.00000 81 D24 -0.00481 -0.02078 0.000001000.00000 82 D25 0.00841 -0.02091 0.000001000.00000 83 D26 0.00925 -0.00802 0.000001000.00000 84 D27 -0.00556 -0.00738 0.000001000.00000 85 D28 -0.13057 0.04623 0.000001000.00000 86 D29 -0.11869 0.02393 0.000001000.00000 87 D30 0.15326 -0.03268 0.000001000.00000 88 D31 0.16403 -0.03671 0.000001000.00000 89 D32 0.15200 -0.02826 0.000001000.00000 90 D33 0.16512 -0.02690 0.000001000.00000 91 D34 0.17589 -0.03093 0.000001000.00000 92 D35 0.16386 -0.02248 0.000001000.00000 93 D36 0.16268 -0.03399 0.000001000.00000 94 D37 0.17344 -0.03802 0.000001000.00000 95 D38 0.16142 -0.02957 0.000001000.00000 96 D39 -0.10853 0.05737 0.000001000.00000 97 D40 -0.15048 0.13873 0.000001000.00000 98 D41 -0.03911 -0.05701 0.000001000.00000 99 D42 -0.16150 0.16242 0.000001000.00000 100 D43 -0.05476 -0.02786 0.000001000.00000 RFO step: Lambda0=2.931181239D-04 Lambda=-5.18128445D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.02938932 RMS(Int)= 0.00063675 Iteration 2 RMS(Cart)= 0.00050482 RMS(Int)= 0.00020333 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00020333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62115 -0.00157 0.00000 -0.00390 -0.00379 2.61736 R2 3.99262 -0.00290 0.00000 -0.01650 -0.01639 3.97623 R3 4.45076 -0.00173 0.00000 -0.02837 -0.02824 4.42252 R4 4.74267 -0.00105 0.00000 -0.01937 -0.01925 4.72342 R5 2.07749 0.00090 0.00000 0.00152 0.00152 2.07901 R6 2.07650 0.00062 0.00000 0.00056 0.00056 2.07706 R7 2.63379 -0.00563 0.00000 -0.00103 -0.00103 2.63277 R8 2.08266 0.00043 0.00000 -0.00061 -0.00061 2.08205 R9 5.24869 -0.00191 0.00000 -0.04809 -0.04800 5.20070 R10 2.61813 0.00092 0.00000 -0.00466 -0.00427 2.61387 R11 2.08314 0.00089 0.00000 -0.00016 -0.00016 2.08298 R12 5.88632 -0.00204 0.00000 -0.10584 -0.10666 5.77965 R13 4.07603 -0.00262 0.00000 -0.00918 -0.00928 4.06675 R14 4.55237 -0.00098 0.00000 -0.02081 -0.02028 4.53209 R15 4.67510 -0.00149 0.00000 -0.01795 -0.01783 4.65727 R16 2.07317 0.00163 0.00000 0.00241 0.00252 2.07570 R17 2.08041 0.00088 0.00000 -0.00111 -0.00124 2.07917 R18 2.62006 0.00138 0.00000 -0.00362 -0.00310 2.61696 R19 2.07251 0.00164 0.00000 0.00167 0.00175 2.07426 R20 2.08206 0.00085 0.00000 -0.00028 -0.00034 2.08172 R21 5.24963 -0.00165 0.00000 -0.02683 -0.02698 5.22265 R22 4.44834 -0.00032 0.00000 -0.00081 -0.00057 4.44778 R23 4.93702 -0.00161 0.00000 -0.01391 -0.01370 4.92332 R24 2.08144 0.00104 0.00000 0.00041 0.00035 2.08179 R25 2.07566 0.00105 0.00000 0.00071 0.00062 2.07628 R26 4.52736 -0.00070 0.00000 -0.01447 -0.01443 4.51293 R27 5.93627 -0.00107 0.00000 -0.05690 -0.05756 5.87871 A1 2.11942 -0.00023 0.00000 -0.00355 -0.00358 2.11584 A2 2.07388 0.00016 0.00000 0.00769 0.00769 2.08157 A3 2.00764 -0.00013 0.00000 -0.00075 -0.00078 2.00686 A4 2.13637 -0.00002 0.00000 -0.01118 -0.01139 2.12497 A5 2.07484 0.00015 0.00000 0.00678 0.00686 2.08170 A6 2.06154 -0.00020 0.00000 0.00303 0.00310 2.06464 A7 2.15054 0.00025 0.00000 -0.01085 -0.01137 2.13917 A8 2.05694 -0.00044 0.00000 0.00225 0.00243 2.05937 A9 2.06729 0.00014 0.00000 0.00721 0.00744 2.07473 A10 2.13428 -0.00027 0.00000 -0.00176 -0.00184 2.13243 A11 2.04670 0.00047 0.00000 0.01242 0.01250 2.05920 A12 2.00983 -0.00034 0.00000 -0.00308 -0.00323 2.00660 A13 2.12748 -0.00006 0.00000 -0.00064 -0.00061 2.12687 A14 2.04300 0.00041 0.00000 0.01066 0.01075 2.05375 A15 2.01263 -0.00037 0.00000 -0.00359 -0.00379 2.00884 A16 2.07017 0.00037 0.00000 0.00941 0.00945 2.07963 A17 2.10189 -0.00007 0.00000 -0.00146 -0.00144 2.10045 A18 2.01177 -0.00041 0.00000 -0.00285 -0.00291 2.00886 A19 1.74195 0.00014 0.00000 -0.00894 -0.00898 1.73297 A20 1.58527 0.00079 0.00000 -0.00028 -0.00033 1.58494 A21 1.76349 -0.00050 0.00000 0.00103 0.00116 1.76465 A22 1.83226 -0.00060 0.00000 -0.01788 -0.01821 1.81405 A23 1.50422 0.00071 0.00000 0.00334 0.00350 1.50772 A24 1.77457 0.00016 0.00000 -0.00291 -0.00268 1.77188 A25 1.93537 -0.00058 0.00000 -0.00238 -0.00292 1.93246 A26 1.55983 0.00033 0.00000 -0.00721 -0.00689 1.55294 A27 1.62429 0.00025 0.00000 -0.00529 -0.00515 1.61914 A28 1.86829 -0.00052 0.00000 -0.00084 -0.00107 1.86722 A29 1.54287 0.00020 0.00000 -0.00748 -0.00745 1.53542 A30 1.70657 0.00057 0.00000 -0.00283 -0.00279 1.70378 D1 0.66883 0.00020 0.00000 -0.02531 -0.02513 0.64370 D2 -2.63051 -0.00036 0.00000 -0.03525 -0.03522 -2.66574 D3 -2.91844 -0.00034 0.00000 -0.01674 -0.01660 -2.93504 D4 0.06541 -0.00090 0.00000 -0.02668 -0.02670 0.03871 D5 -0.00044 -0.00058 0.00000 -0.01464 -0.01461 -0.01505 D6 2.99978 -0.00099 0.00000 -0.02566 -0.02586 2.97392 D7 -2.98543 -0.00006 0.00000 -0.00511 -0.00495 -2.99038 D8 0.01479 -0.00047 0.00000 -0.01612 -0.01620 -0.00141 D9 -0.80992 0.00095 0.00000 0.05450 0.05415 -0.75576 D10 2.80228 0.00136 0.00000 0.03700 0.03659 2.83886 D11 2.47384 0.00141 0.00000 0.06597 0.06590 2.53974 D12 -0.19716 0.00182 0.00000 0.04846 0.04833 -0.14882 D13 2.36778 0.00072 0.00000 0.04534 0.04542 2.41320 D14 -0.28795 0.00109 0.00000 0.03442 0.03429 -0.25366 D15 -0.28604 0.00085 0.00000 0.03153 0.03154 -0.25450 D16 -2.94178 0.00122 0.00000 0.02061 0.02041 -2.92137 D17 -1.02514 -0.00079 0.00000 -0.01839 -0.01818 -1.04332 D18 1.95871 -0.00134 0.00000 -0.02833 -0.02828 1.93043 D19 1.17309 0.00024 0.00000 0.00486 0.00480 1.17789 D20 -3.02433 0.00063 0.00000 0.01215 0.01214 -3.01219 D21 -1.01221 0.00026 0.00000 0.00814 0.00812 -1.00409 D22 -0.95843 0.00029 0.00000 0.00967 0.00962 -0.94881 D23 1.12734 0.00067 0.00000 0.01696 0.01695 1.14429 D24 3.13945 0.00030 0.00000 0.01295 0.01294 -3.13080 D25 -2.97807 0.00030 0.00000 0.01039 0.01036 -2.96771 D26 -0.89230 0.00069 0.00000 0.01768 0.01770 -0.87460 D27 1.11981 0.00032 0.00000 0.01367 0.01368 1.13349 D28 0.84860 0.00133 0.00000 0.04627 0.04594 0.89454 D29 -2.15083 0.00179 0.00000 0.05774 0.05768 -2.09315 D30 -0.44441 -0.00079 0.00000 -0.05613 -0.05602 -0.50043 D31 1.72245 -0.00085 0.00000 -0.06070 -0.06048 1.66197 D32 -2.54804 -0.00120 0.00000 -0.06475 -0.06465 -2.61270 D33 1.69244 -0.00094 0.00000 -0.05867 -0.05858 1.63386 D34 -2.42388 -0.00099 0.00000 -0.06324 -0.06304 -2.48692 D35 -0.41119 -0.00134 0.00000 -0.06729 -0.06722 -0.47840 D36 -2.58514 -0.00114 0.00000 -0.06123 -0.06126 -2.64640 D37 -0.41828 -0.00120 0.00000 -0.06579 -0.06572 -0.48400 D38 1.59441 -0.00154 0.00000 -0.06985 -0.06989 1.52452 D39 -0.41384 0.00077 0.00000 0.02805 0.02810 -0.38574 D40 -2.11901 0.00070 0.00000 0.03393 0.03410 -2.08491 D41 1.50844 0.00107 0.00000 0.02302 0.02297 1.53141 D42 -2.21022 0.00079 0.00000 0.03945 0.03942 -2.17081 D43 1.41913 0.00093 0.00000 0.02565 0.02554 1.44467 Item Value Threshold Converged? Maximum Force 0.005631 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.110425 0.001800 NO RMS Displacement 0.029487 0.001200 NO Predicted change in Energy=-1.926399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292213 1.765016 1.206099 2 6 0 -1.669773 1.837945 1.330040 3 6 0 -2.497366 0.785836 0.943825 4 6 0 -2.005882 -0.386547 0.398662 5 6 0 -0.482480 -1.005114 1.787137 6 6 0 0.070681 0.090863 2.427933 7 1 0 -3.564248 0.840230 1.215476 8 1 0 -2.116882 2.676628 1.887358 9 1 0 1.148085 0.291101 2.315204 10 1 0 -0.382161 0.482093 3.349377 11 1 0 -1.220690 -1.651950 2.278548 12 1 0 0.113726 -1.491520 0.998805 13 1 0 0.177416 1.260542 0.348592 14 1 0 0.332391 2.524695 1.696866 15 1 0 -1.215023 -0.390729 -0.363594 16 1 0 -2.665060 -1.267418 0.388861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385046 0.000000 3 C 2.426991 1.393199 0.000000 4 C 2.866678 2.434913 1.383200 0.000000 5 C 2.836800 3.114737 2.824614 2.152032 0.000000 6 C 2.104128 2.699415 3.046379 2.942444 1.384837 7 H 3.400226 2.144201 1.102266 2.144918 3.637223 8 H 2.150481 1.101771 2.147118 3.407577 4.029459 9 H 2.340299 3.362083 3.926164 3.752313 2.148900 10 H 2.499524 2.752090 3.217613 3.478179 2.159270 11 H 3.699713 3.644271 3.058462 2.398279 1.097650 12 H 3.288281 3.791559 3.465137 2.464523 1.101598 13 H 1.100166 2.169964 2.781027 2.735361 2.763707 14 H 1.099133 2.148220 3.405617 3.953250 3.623771 15 H 2.821835 2.835874 2.176707 1.098412 2.353663 16 H 3.936234 3.394067 2.133532 1.100248 2.605309 6 7 8 9 10 6 C 0.000000 7 H 3.904396 0.000000 8 H 3.429844 2.432828 0.000000 9 H 1.101637 4.870014 4.066178 0.000000 10 H 1.098720 3.848048 3.156380 1.856784 0.000000 11 H 2.174248 3.582367 4.437654 3.063966 2.530602 12 H 2.132650 4.360218 4.810259 2.445515 3.109058 13 H 2.388137 3.863703 3.104337 2.397828 3.150210 14 H 2.554699 4.272348 2.461364 2.456958 2.722792 15 H 3.110882 3.086678 3.910091 3.636638 3.904053 16 H 3.672468 2.435983 4.254584 4.547511 4.127599 11 12 13 14 15 11 H 0.000000 12 H 1.855841 0.000000 13 H 3.763249 2.828548 0.000000 14 H 4.493860 4.082289 1.854709 0.000000 15 H 2.927733 2.198510 2.274377 3.890974 0.000000 16 H 2.409354 2.853753 3.804192 5.007565 1.854016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217626 -1.412832 0.549836 2 6 0 -1.210425 -0.821074 -0.213398 3 6 0 -1.349370 0.563062 -0.289973 4 6 0 -0.523822 1.433433 0.398626 5 6 0 1.461403 0.776486 -0.109845 6 6 0 1.472635 -0.580326 -0.386812 7 1 0 -2.050598 0.972180 -1.035555 8 1 0 -1.806859 -1.444528 -0.898578 9 1 0 2.094819 -1.248720 0.229419 10 1 0 1.267778 -0.940910 -1.404259 11 1 0 1.485613 1.530759 -0.906916 12 1 0 1.875321 1.104731 0.856823 13 1 0 0.088865 -0.986643 1.516682 14 1 0 -0.017543 -2.487125 0.431705 15 1 0 -0.237070 1.263123 1.445180 16 1 0 -0.497096 2.484638 0.074901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3940861 3.7800214 2.4004052 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.4533136384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.905143 Diff= 0.457D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.538179 Diff=-0.537D+01 RMSDP= 0.586D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.178253 Diff=-0.360D+00 RMSDP= 0.249D-02. It= 4 PL= 0.142D-02 DiagD=F ESCF= 3.131857 Diff=-0.464D-01 RMSDP= 0.299D-03. It= 5 PL= 0.579D-03 DiagD=F ESCF= 3.143858 Diff= 0.120D-01 RMSDP= 0.179D-03. It= 6 PL= 0.241D-03 DiagD=F ESCF= 3.143680 Diff=-0.178D-03 RMSDP= 0.222D-03. It= 7 PL= 0.805D-04 DiagD=F ESCF= 3.143492 Diff=-0.188D-03 RMSDP= 0.653D-04. It= 8 PL= 0.490D-04 DiagD=F ESCF= 3.143538 Diff= 0.459D-04 RMSDP= 0.499D-04. 3-point extrapolation. It= 9 PL= 0.318D-04 DiagD=F ESCF= 3.143526 Diff=-0.122D-04 RMSDP= 0.111D-03. It= 10 PL= 0.112D-03 DiagD=F ESCF= 3.143518 Diff=-0.780D-05 RMSDP= 0.596D-04. It= 11 PL= 0.372D-04 DiagD=F ESCF= 3.143533 Diff= 0.150D-04 RMSDP= 0.454D-04. It= 12 PL= 0.253D-04 DiagD=F ESCF= 3.143523 Diff=-0.101D-04 RMSDP= 0.112D-03. 3-point extrapolation. It= 13 PL= 0.402D-05 DiagD=F ESCF= 3.143486 Diff=-0.377D-04 RMSDP= 0.810D-05. It= 14 PL= 0.239D-05 DiagD=F ESCF= 3.143511 Diff= 0.259D-04 RMSDP= 0.610D-05. It= 15 PL= 0.172D-05 DiagD=F ESCF= 3.143509 Diff=-0.206D-05 RMSDP= 0.140D-04. It= 16 PL= 0.111D-05 DiagD=F ESCF= 3.143509 Diff=-0.600D-06 RMSDP= 0.136D-05. 4-point extrapolation. It= 17 PL= 0.666D-06 DiagD=F ESCF= 3.143509 Diff= 0.355D-06 RMSDP= 0.105D-05. It= 18 PL= 0.705D-06 DiagD=F ESCF= 3.143509 Diff= 0.164D-07 RMSDP= 0.679D-06. It= 19 PL= 0.279D-06 DiagD=F ESCF= 3.143509 Diff=-0.261D-07 RMSDP= 0.519D-06. It= 20 PL= 0.203D-06 DiagD=F ESCF= 3.143509 Diff=-0.134D-08 RMSDP= 0.397D-06. 3-point extrapolation. It= 21 PL= 0.169D-06 DiagD=F ESCF= 3.143509 Diff=-0.774D-09 RMSDP= 0.101D-05. It= 22 PL= 0.666D-06 DiagD=F ESCF= 3.143509 Diff=-0.347D-09 RMSDP= 0.458D-06. It= 23 PL= 0.192D-06 DiagD=F ESCF= 3.143509 Diff= 0.702D-09 RMSDP= 0.349D-06. It= 24 PL= 0.146D-06 DiagD=F ESCF= 3.143509 Diff=-0.599D-09 RMSDP= 0.101D-05. It= 25 PL= 0.523D-07 DiagD=F ESCF= 3.143509 Diff=-0.293D-08 RMSDP= 0.326D-07. Energy= 0.115524092943 NIter= 26. Dipole moment= 0.230050 -0.016106 0.036401 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000359991 -0.003202695 0.004185808 2 6 -0.000883833 -0.001103562 -0.001793566 3 6 0.001041200 0.001797857 0.001163990 4 6 0.003026376 -0.002921819 0.002073529 5 6 -0.002543880 0.000468193 -0.003443525 6 6 0.000432761 0.003472144 -0.003750614 7 1 -0.000146636 -0.000778591 0.002348111 8 1 -0.000133979 -0.000087742 0.000809820 9 1 -0.000149661 0.001462819 -0.000524354 10 1 -0.000348879 0.000295665 -0.000303799 11 1 -0.002629588 0.002843118 -0.000149288 12 1 -0.000845828 -0.002113900 0.000627675 13 1 -0.000356804 -0.001296943 0.000316633 14 1 0.000510266 0.000420355 -0.000579178 15 1 0.001730258 0.001538984 0.000953188 16 1 0.000938236 -0.000793885 -0.001934430 ------------------------------------------------------------------- Cartesian Forces: Max 0.004185808 RMS 0.001767851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002039296 RMS 0.000748670 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 --- -0.06435 0.00535 0.01294 0.01496 0.01815 Eigenvalues --- 0.02087 0.02596 0.02813 0.02881 0.03608 Eigenvalues --- 0.03962 0.04039 0.04737 0.04851 0.05176 Eigenvalues --- 0.05898 0.06642 0.07361 0.07669 0.07746 Eigenvalues --- 0.08178 0.08373 0.08730 0.09266 0.09977 Eigenvalues --- 0.15728 0.15989 0.18733 0.31545 0.31806 Eigenvalues --- 0.33051 0.33970 0.34285 0.35380 0.36528 Eigenvalues --- 0.37042 0.37232 0.37316 0.37712 0.38940 Eigenvalues --- 0.39640 0.423101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11791 0.44029 0.22272 0.19761 -0.01675 R6 R7 R8 R9 R10 1 -0.00529 0.10224 -0.00354 0.10834 -0.08969 R11 R12 R13 R14 R15 1 -0.00261 0.04083 0.37048 0.17200 0.19764 R16 R17 R18 R19 R20 1 -0.00951 -0.01778 -0.11048 -0.01190 -0.01644 R21 R22 R23 R24 R25 1 0.13199 0.10712 0.25789 -0.01688 -0.01845 R26 R27 A1 A2 A3 1 0.12403 -0.03336 0.03856 0.00605 0.01552 A4 A5 A6 A7 A8 1 0.02733 -0.00121 -0.02174 0.01550 -0.01847 A9 A10 A11 A12 A13 1 0.00626 0.03615 0.02194 0.01570 0.03496 A14 A15 A16 A17 A18 1 0.03035 0.01333 0.03667 0.02893 0.01528 A19 A20 A21 A22 A23 1 -0.02161 -0.14132 0.01945 -0.01594 -0.11448 A24 A25 A26 A27 A28 1 -0.04097 -0.02398 -0.08177 -0.06930 0.01233 A29 A30 D1 D2 D3 1 -0.08468 -0.10882 -0.17720 -0.14863 -0.01568 D4 D5 D6 D7 D8 1 0.01288 0.01421 0.03981 -0.01593 0.00967 D9 D10 D11 D12 D13 1 0.18122 -0.00840 0.15747 -0.03215 0.23998 D14 D15 D16 D17 D18 1 0.04477 0.04991 -0.14529 -0.00409 0.02447 D19 D20 D21 D22 D23 1 -0.02829 -0.01608 -0.01432 -0.03661 -0.02439 D24 D25 D26 D27 D28 1 -0.02263 -0.02291 -0.01070 -0.00894 0.04214 D29 D30 D31 D32 D33 1 0.01838 -0.02840 -0.03202 -0.02256 -0.02138 D34 D35 D36 D37 D38 1 -0.02500 -0.01554 -0.02871 -0.03233 -0.02287 D39 D40 D41 D42 D43 1 0.05488 0.13569 -0.05952 0.15917 -0.03090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02117 -0.11791 -0.00324 -0.06435 2 R2 -0.30890 0.44029 -0.00542 0.00535 3 R3 -0.19745 0.22272 0.00045 0.01294 4 R4 -0.16660 0.19761 0.00011 0.01496 5 R5 0.00734 -0.01675 -0.00033 0.01815 6 R6 0.00618 -0.00529 0.00100 0.02087 7 R7 -0.05159 0.10224 0.00013 0.02596 8 R8 0.00673 -0.00354 -0.00023 0.02813 9 R9 -0.09431 0.10834 0.00012 0.02881 10 R10 0.01589 -0.08969 -0.00031 0.03608 11 R11 0.00684 -0.00261 0.00014 0.03962 12 R12 0.03671 0.04083 -0.00001 0.04039 13 R13 -0.27504 0.37048 0.00001 0.04737 14 R14 -0.19594 0.17200 0.00020 0.04851 15 R15 -0.17658 0.19764 0.00009 0.05176 16 R16 0.00343 -0.00951 0.00030 0.05898 17 R17 0.00801 -0.01778 -0.00024 0.06642 18 R18 0.01144 -0.11048 -0.00002 0.07361 19 R19 0.00323 -0.01190 -0.00019 0.07669 20 R20 0.00628 -0.01644 -0.00004 0.07746 21 R21 -0.13394 0.13199 0.00010 0.08178 22 R22 -0.12643 0.10712 -0.00005 0.08373 23 R23 -0.24717 0.25789 -0.00004 0.08730 24 R24 0.00648 -0.01688 0.00015 0.09266 25 R25 0.00729 -0.01845 0.00015 0.09977 26 R26 -0.12160 0.12403 0.00003 0.15728 27 R27 0.08035 -0.03336 0.00002 0.15989 28 A1 -0.01541 0.03856 0.00042 0.18733 29 A2 -0.00860 0.00605 -0.00022 0.31545 30 A3 -0.01575 0.01552 -0.00010 0.31806 31 A4 0.00541 0.02733 -0.00002 0.33051 32 A5 -0.00278 -0.00121 -0.00139 0.33970 33 A6 -0.00498 -0.02174 0.00167 0.34285 34 A7 0.01989 0.01550 0.00148 0.35380 35 A8 -0.01107 -0.01847 0.00110 0.36528 36 A9 -0.01047 0.00626 0.00105 0.37042 37 A10 -0.00605 0.03615 -0.00009 0.37232 38 A11 -0.02066 0.02194 0.00081 0.37316 39 A12 -0.01448 0.01570 -0.00099 0.37712 40 A13 -0.00736 0.03496 0.00170 0.38940 41 A14 -0.02226 0.03035 -0.00038 0.39640 42 A15 -0.01432 0.01333 0.00046 0.42310 43 A16 -0.01045 0.03667 0.000001000.00000 44 A17 -0.01205 0.02893 0.000001000.00000 45 A18 -0.02293 0.01528 0.000001000.00000 46 A19 0.02768 -0.02161 0.000001000.00000 47 A20 0.08141 -0.14132 0.000001000.00000 48 A21 -0.01451 0.01945 0.000001000.00000 49 A22 0.03481 -0.01594 0.000001000.00000 50 A23 0.06100 -0.11448 0.000001000.00000 51 A24 -0.00088 -0.04097 0.000001000.00000 52 A25 0.03349 -0.02398 0.000001000.00000 53 A26 0.02536 -0.08177 0.000001000.00000 54 A27 0.03660 -0.06930 0.000001000.00000 55 A28 -0.00143 0.01233 0.000001000.00000 56 A29 0.03865 -0.08468 0.000001000.00000 57 A30 0.06201 -0.10882 0.000001000.00000 58 D1 0.16030 -0.17720 0.000001000.00000 59 D2 0.14329 -0.14863 0.000001000.00000 60 D3 0.05206 -0.01568 0.000001000.00000 61 D4 0.03504 0.01288 0.000001000.00000 62 D5 0.01077 0.01421 0.000001000.00000 63 D6 -0.00293 0.03981 0.000001000.00000 64 D7 0.02744 -0.01593 0.000001000.00000 65 D8 0.01373 0.00967 0.000001000.00000 66 D9 -0.21910 0.18122 0.000001000.00000 67 D10 -0.11154 -0.00840 0.000001000.00000 68 D11 -0.20526 0.15747 0.000001000.00000 69 D12 -0.09770 -0.03215 0.000001000.00000 70 D13 -0.20116 0.23998 0.000001000.00000 71 D14 -0.08771 0.04477 0.000001000.00000 72 D15 -0.09291 0.04991 0.000001000.00000 73 D16 0.02054 -0.14529 0.000001000.00000 74 D17 0.04940 -0.00409 0.000001000.00000 75 D18 0.03238 0.02447 0.000001000.00000 76 D19 0.01607 -0.02829 0.000001000.00000 77 D20 0.01769 -0.01608 0.000001000.00000 78 D21 0.00107 -0.01432 0.000001000.00000 79 D22 0.01212 -0.03661 0.000001000.00000 80 D23 0.01374 -0.02439 0.000001000.00000 81 D24 -0.00288 -0.02263 0.000001000.00000 82 D25 0.01158 -0.02291 0.000001000.00000 83 D26 0.01320 -0.01070 0.000001000.00000 84 D27 -0.00342 -0.00894 0.000001000.00000 85 D28 -0.12389 0.04214 0.000001000.00000 86 D29 -0.11006 0.01838 0.000001000.00000 87 D30 0.14698 -0.02840 0.000001000.00000 88 D31 0.15797 -0.03202 0.000001000.00000 89 D32 0.14488 -0.02256 0.000001000.00000 90 D33 0.15906 -0.02138 0.000001000.00000 91 D34 0.17005 -0.02500 0.000001000.00000 92 D35 0.15696 -0.01554 0.000001000.00000 93 D36 0.15617 -0.02871 0.000001000.00000 94 D37 0.16716 -0.03233 0.000001000.00000 95 D38 0.15407 -0.02287 0.000001000.00000 96 D39 -0.10650 0.05488 0.000001000.00000 97 D40 -0.14829 0.13569 0.000001000.00000 98 D41 -0.03484 -0.05952 0.000001000.00000 99 D42 -0.15937 0.15917 0.000001000.00000 100 D43 -0.05112 -0.03090 0.000001000.00000 RFO step: Lambda0=1.623543962D-04 Lambda=-3.45266943D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.02802431 RMS(Int)= 0.00062182 Iteration 2 RMS(Cart)= 0.00046578 RMS(Int)= 0.00019928 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61736 0.00017 0.00000 -0.00024 -0.00011 2.61724 R2 3.97623 -0.00190 0.00000 -0.01323 -0.01310 3.96312 R3 4.42252 -0.00105 0.00000 -0.01947 -0.01936 4.40317 R4 4.72342 -0.00092 0.00000 -0.02648 -0.02639 4.69703 R5 2.07901 0.00065 0.00000 0.00118 0.00119 2.08020 R6 2.07706 0.00032 0.00000 0.00020 0.00020 2.07726 R7 2.63277 -0.00204 0.00000 0.00634 0.00638 2.63915 R8 2.08205 0.00040 0.00000 -0.00022 -0.00022 2.08182 R9 5.20070 -0.00131 0.00000 -0.04744 -0.04731 5.15339 R10 2.61387 0.00197 0.00000 -0.00043 -0.00003 2.61384 R11 2.08298 0.00068 0.00000 0.00032 0.00032 2.08330 R12 5.77965 -0.00149 0.00000 -0.11257 -0.11343 5.66622 R13 4.06675 -0.00191 0.00000 -0.01145 -0.01153 4.05522 R14 4.53209 -0.00092 0.00000 -0.02332 -0.02277 4.50932 R15 4.65727 -0.00102 0.00000 -0.01886 -0.01874 4.63854 R16 2.07570 0.00088 0.00000 0.00201 0.00211 2.07781 R17 2.07917 0.00065 0.00000 -0.00082 -0.00094 2.07823 R18 2.61696 0.00154 0.00000 -0.00104 -0.00054 2.61643 R19 2.07426 0.00100 0.00000 0.00126 0.00132 2.07558 R20 2.08172 0.00053 0.00000 -0.00056 -0.00062 2.08109 R21 5.22265 -0.00044 0.00000 -0.01050 -0.01067 5.21198 R22 4.44778 -0.00040 0.00000 -0.00210 -0.00185 4.44593 R23 4.92332 -0.00094 0.00000 -0.01378 -0.01359 4.90973 R24 2.08179 0.00064 0.00000 -0.00002 -0.00007 2.08172 R25 2.07628 0.00083 0.00000 0.00084 0.00076 2.07704 R26 4.51293 -0.00083 0.00000 -0.01868 -0.01864 4.49429 R27 5.87871 -0.00041 0.00000 -0.05639 -0.05705 5.82166 A1 2.11584 -0.00020 0.00000 -0.00300 -0.00305 2.11279 A2 2.08157 0.00011 0.00000 0.00656 0.00657 2.08814 A3 2.00686 -0.00003 0.00000 -0.00059 -0.00062 2.00624 A4 2.12497 -0.00020 0.00000 -0.00864 -0.00877 2.11621 A5 2.08170 0.00005 0.00000 0.00438 0.00442 2.08611 A6 2.06464 0.00010 0.00000 0.00273 0.00275 2.06739 A7 2.13917 0.00016 0.00000 -0.00872 -0.00917 2.13000 A8 2.05937 -0.00017 0.00000 0.00172 0.00187 2.06124 A9 2.07473 -0.00003 0.00000 0.00538 0.00557 2.08031 A10 2.13243 -0.00023 0.00000 -0.00283 -0.00293 2.12951 A11 2.05920 0.00029 0.00000 0.01215 0.01225 2.07145 A12 2.00660 -0.00013 0.00000 -0.00242 -0.00256 2.00403 A13 2.12687 -0.00024 0.00000 -0.00440 -0.00438 2.12249 A14 2.05375 0.00018 0.00000 0.01143 0.01155 2.06530 A15 2.00884 -0.00005 0.00000 -0.00143 -0.00163 2.00722 A16 2.07963 0.00013 0.00000 0.00902 0.00907 2.08869 A17 2.10045 -0.00016 0.00000 -0.00364 -0.00360 2.09685 A18 2.00886 -0.00015 0.00000 -0.00143 -0.00148 2.00737 A19 1.73297 -0.00005 0.00000 -0.00883 -0.00885 1.72412 A20 1.58494 0.00030 0.00000 -0.00409 -0.00413 1.58081 A21 1.76465 0.00004 0.00000 0.00566 0.00576 1.77041 A22 1.81405 -0.00059 0.00000 -0.01851 -0.01878 1.79527 A23 1.50772 0.00049 0.00000 0.00381 0.00395 1.51167 A24 1.77188 0.00025 0.00000 -0.00171 -0.00151 1.77037 A25 1.93246 -0.00016 0.00000 -0.00121 -0.00177 1.93069 A26 1.55294 0.00018 0.00000 -0.00736 -0.00703 1.54591 A27 1.61914 0.00024 0.00000 -0.00459 -0.00447 1.61467 A28 1.86722 0.00002 0.00000 0.00423 0.00400 1.87122 A29 1.53542 0.00019 0.00000 -0.00416 -0.00415 1.53127 A30 1.70378 0.00019 0.00000 -0.00868 -0.00866 1.69513 D1 0.64370 0.00001 0.00000 -0.02267 -0.02249 0.62121 D2 -2.66574 -0.00036 0.00000 -0.03310 -0.03304 -2.69877 D3 -2.93504 -0.00032 0.00000 -0.01498 -0.01487 -2.94991 D4 0.03871 -0.00069 0.00000 -0.02541 -0.02542 0.01329 D5 -0.01505 -0.00040 0.00000 -0.01240 -0.01233 -0.02738 D6 2.97392 -0.00069 0.00000 -0.02427 -0.02443 2.94949 D7 -2.99038 -0.00003 0.00000 -0.00224 -0.00206 -2.99245 D8 -0.00141 -0.00032 0.00000 -0.01411 -0.01417 -0.01558 D9 -0.75576 0.00069 0.00000 0.04909 0.04873 -0.70703 D10 2.83886 0.00089 0.00000 0.03214 0.03178 2.87064 D11 2.53974 0.00099 0.00000 0.06138 0.06129 2.60103 D12 -0.14882 0.00119 0.00000 0.04443 0.04434 -0.10449 D13 2.41320 0.00031 0.00000 0.04492 0.04497 2.45818 D14 -0.25366 0.00078 0.00000 0.03594 0.03581 -0.21785 D15 -0.25450 0.00058 0.00000 0.03183 0.03182 -0.22268 D16 -2.92137 0.00105 0.00000 0.02286 0.02266 -2.89871 D17 -1.04332 -0.00026 0.00000 -0.01153 -0.01134 -1.05466 D18 1.93043 -0.00063 0.00000 -0.02195 -0.02189 1.90854 D19 1.17789 0.00006 0.00000 -0.00596 -0.00598 1.17191 D20 -3.01219 0.00026 0.00000 0.00274 0.00274 -3.00945 D21 -1.00409 0.00014 0.00000 0.00054 0.00056 -1.00353 D22 -0.94881 0.00021 0.00000 -0.00102 -0.00108 -0.94989 D23 1.14429 0.00042 0.00000 0.00767 0.00764 1.15193 D24 -3.13080 0.00029 0.00000 0.00548 0.00546 -3.12534 D25 -2.96771 0.00017 0.00000 -0.00012 -0.00014 -2.96785 D26 -0.87460 0.00038 0.00000 0.00858 0.00858 -0.86602 D27 1.13349 0.00025 0.00000 0.00638 0.00640 1.13989 D28 0.89454 0.00084 0.00000 0.04083 0.04054 0.93508 D29 -2.09315 0.00114 0.00000 0.05312 0.05310 -2.04005 D30 -0.50043 -0.00076 0.00000 -0.05647 -0.05632 -0.55675 D31 1.66197 -0.00098 0.00000 -0.06483 -0.06458 1.59739 D32 -2.61270 -0.00102 0.00000 -0.06661 -0.06649 -2.67919 D33 1.63386 -0.00092 0.00000 -0.05995 -0.05983 1.57403 D34 -2.48692 -0.00114 0.00000 -0.06831 -0.06810 -2.55502 D35 -0.47840 -0.00118 0.00000 -0.07009 -0.07001 -0.54841 D36 -2.64640 -0.00095 0.00000 -0.06172 -0.06172 -2.70812 D37 -0.48400 -0.00117 0.00000 -0.07008 -0.06999 -0.55398 D38 1.52452 -0.00121 0.00000 -0.07186 -0.07189 1.45262 D39 -0.38574 0.00059 0.00000 0.03323 0.03330 -0.35243 D40 -2.08491 0.00030 0.00000 0.03228 0.03243 -2.05249 D41 1.53141 0.00076 0.00000 0.02330 0.02326 1.55467 D42 -2.17081 0.00060 0.00000 0.04587 0.04585 -2.12495 D43 1.44467 0.00087 0.00000 0.03278 0.03270 1.47738 Item Value Threshold Converged? Maximum Force 0.002039 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.103481 0.001800 NO RMS Displacement 0.028089 0.001200 NO Predicted change in Energy=-1.358851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294895 1.762276 1.198307 2 6 0 -1.670617 1.833147 1.341666 3 6 0 -2.494923 0.774506 0.954078 4 6 0 -1.988438 -0.378358 0.381734 5 6 0 -0.500401 -1.000468 1.797272 6 6 0 0.069107 0.097102 2.420159 7 1 0 -3.554686 0.803975 1.256391 8 1 0 -2.114420 2.659679 1.919180 9 1 0 1.145431 0.296624 2.296706 10 1 0 -0.376294 0.502666 3.339513 11 1 0 -1.267065 -1.610561 2.293643 12 1 0 0.084210 -1.525071 1.025384 13 1 0 0.160679 1.245673 0.339632 14 1 0 0.341009 2.523482 1.672140 15 1 0 -1.177829 -0.352938 -0.360717 16 1 0 -2.630348 -1.270063 0.334101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384986 0.000000 3 C 2.423935 1.396576 0.000000 4 C 2.849069 2.431714 1.383184 0.000000 5 C 2.834386 3.099412 2.799933 2.145931 0.000000 6 C 2.097194 2.683959 3.030267 2.935085 1.384553 7 H 3.398227 2.148530 1.102434 2.148504 3.588485 8 H 2.153058 1.101652 2.151762 3.407239 4.002073 9 H 2.330055 3.347108 3.909373 3.734147 2.154216 10 H 2.485559 2.727057 3.201997 3.481905 2.157156 11 H 3.677078 3.595586 2.998436 2.386231 1.098349 12 H 3.313650 3.802247 3.456163 2.454609 1.101268 13 H 1.100795 2.168604 2.766182 2.694058 2.758059 14 H 1.099240 2.152305 3.408378 3.938546 3.625169 15 H 2.772049 2.814235 2.175903 1.099531 2.352684 16 H 3.923808 3.400909 2.140788 1.099752 2.598119 6 7 8 9 10 6 C 0.000000 7 H 3.871162 0.000000 8 H 3.403758 2.440756 0.000000 9 H 1.101601 4.840533 4.043907 0.000000 10 H 1.099125 3.812133 3.113058 1.856219 0.000000 11 H 2.171975 3.484119 4.369574 3.075305 2.520524 12 H 2.139409 4.326591 4.810923 2.461915 3.111105 13 H 2.378275 3.852204 3.109736 2.387586 3.136827 14 H 2.553582 4.278550 2.471580 2.448688 2.716312 15 H 3.080691 3.098861 3.892428 3.589062 3.881522 16 H 3.675300 2.450848 4.268668 4.534626 4.154013 11 12 13 14 15 11 H 0.000000 12 H 1.855192 0.000000 13 H 3.743619 2.855368 0.000000 14 H 4.479116 4.107922 1.854965 0.000000 15 H 2.938573 2.210863 2.199465 3.835775 0.000000 16 H 2.411283 2.812779 3.757497 5.001030 1.853025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222603 -1.405993 0.557653 2 6 0 -1.204245 -0.819399 -0.223673 3 6 0 -1.336060 0.568841 -0.300077 4 6 0 -0.520928 1.424030 0.419236 5 6 0 1.450777 0.776809 -0.127120 6 6 0 1.464963 -0.584712 -0.378210 7 1 0 -2.005054 0.985275 -1.071043 8 1 0 -1.783669 -1.441014 -0.924745 9 1 0 2.081483 -1.248457 0.248584 10 1 0 1.256936 -0.961606 -1.389521 11 1 0 1.436552 1.512465 -0.942583 12 1 0 1.884087 1.138426 0.818537 13 1 0 0.079879 -0.961236 1.518093 14 1 0 -0.022656 -2.482638 0.461818 15 1 0 -0.230571 1.215408 1.459013 16 1 0 -0.488415 2.485918 0.134995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3930900 3.8130677 2.4267704 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.7063207727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.874449 Diff= 0.454D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.501261 Diff=-0.537D+01 RMSDP= 0.585D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.141520 Diff=-0.360D+00 RMSDP= 0.248D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.095356 Diff=-0.462D-01 RMSDP= 0.287D-03. It= 5 PL= 0.571D-03 DiagD=F ESCF= 3.107334 Diff= 0.120D-01 RMSDP= 0.168D-03. It= 6 PL= 0.246D-03 DiagD=F ESCF= 3.107175 Diff=-0.159D-03 RMSDP= 0.205D-03. It= 7 PL= 0.743D-04 DiagD=F ESCF= 3.107014 Diff=-0.161D-03 RMSDP= 0.593D-04. It= 8 PL= 0.441D-04 DiagD=F ESCF= 3.107054 Diff= 0.404D-04 RMSDP= 0.452D-04. 3-point extrapolation. It= 9 PL= 0.280D-04 DiagD=F ESCF= 3.107044 Diff=-0.100D-04 RMSDP= 0.962D-04. It= 10 PL= 0.964D-04 DiagD=F ESCF= 3.107037 Diff=-0.720D-05 RMSDP= 0.548D-04. It= 11 PL= 0.331D-04 DiagD=F ESCF= 3.107051 Diff= 0.136D-04 RMSDP= 0.416D-04. It= 12 PL= 0.221D-04 DiagD=F ESCF= 3.107042 Diff=-0.851D-05 RMSDP= 0.988D-04. 3-point extrapolation. It= 13 PL= 0.374D-05 DiagD=F ESCF= 3.107013 Diff=-0.295D-04 RMSDP= 0.812D-05. It= 14 PL= 0.274D-05 DiagD=F ESCF= 3.107033 Diff= 0.198D-04 RMSDP= 0.607D-05. It= 15 PL= 0.191D-05 DiagD=F ESCF= 3.107031 Diff=-0.183D-05 RMSDP= 0.137D-04. It= 16 PL= 0.993D-06 DiagD=F ESCF= 3.107030 Diff=-0.577D-06 RMSDP= 0.137D-05. 4-point extrapolation. It= 17 PL= 0.610D-06 DiagD=F ESCF= 3.107031 Diff= 0.338D-06 RMSDP= 0.105D-05. It= 18 PL= 0.625D-06 DiagD=F ESCF= 3.107031 Diff= 0.168D-07 RMSDP= 0.691D-06. It= 19 PL= 0.251D-06 DiagD=F ESCF= 3.107031 Diff=-0.264D-07 RMSDP= 0.527D-06. It= 20 PL= 0.185D-06 DiagD=F ESCF= 3.107031 Diff=-0.137D-08 RMSDP= 0.402D-06. 3-point extrapolation. It= 21 PL= 0.144D-06 DiagD=F ESCF= 3.107031 Diff=-0.794D-09 RMSDP= 0.115D-05. It= 22 PL= 0.613D-06 DiagD=F ESCF= 3.107031 Diff=-0.278D-09 RMSDP= 0.454D-06. It= 23 PL= 0.167D-06 DiagD=F ESCF= 3.107031 Diff= 0.560D-09 RMSDP= 0.345D-06. It= 24 PL= 0.124D-06 DiagD=F ESCF= 3.107031 Diff=-0.574D-09 RMSDP= 0.860D-06. It= 25 PL= 0.526D-07 DiagD=F ESCF= 3.107031 Diff=-0.220D-08 RMSDP= 0.601D-07. Energy= 0.114183504688 NIter= 26. Dipole moment= 0.231348 -0.016041 0.037699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413732 -0.001978151 0.003101928 2 6 -0.001709276 -0.002716049 -0.001722855 3 6 0.002031580 0.002203117 0.001533733 4 6 0.002395738 -0.001638343 0.001756765 5 6 -0.002123947 -0.000214918 -0.002364421 6 6 0.000792686 0.002484490 -0.003077441 7 1 0.000211403 -0.000441732 0.001163512 8 1 -0.000053121 -0.000129994 0.000251930 9 1 -0.000015035 0.000332564 -0.000302309 10 1 -0.000188576 0.000180248 -0.000207077 11 1 -0.001669945 0.002440840 0.000144625 12 1 -0.000462867 -0.001491642 0.000780652 13 1 -0.000095741 -0.000386339 0.000118041 14 1 0.000050278 0.000297522 -0.000445229 15 1 0.000721883 0.001415630 0.000671421 16 1 0.000528672 -0.000357244 -0.001403277 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101928 RMS 0.001413150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003667213 RMS 0.000608956 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 --- -0.06398 0.00466 0.01339 0.01499 0.01827 Eigenvalues --- 0.02112 0.02590 0.02814 0.02888 0.03600 Eigenvalues --- 0.03949 0.04052 0.04737 0.04834 0.05169 Eigenvalues --- 0.05923 0.06628 0.07317 0.07644 0.07760 Eigenvalues --- 0.08202 0.08386 0.08727 0.09247 0.10008 Eigenvalues --- 0.15683 0.15961 0.18649 0.31531 0.31890 Eigenvalues --- 0.33076 0.34074 0.34413 0.35396 0.36719 Eigenvalues --- 0.37048 0.37232 0.37317 0.37721 0.38865 Eigenvalues --- 0.39604 0.424011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11855 0.44274 0.22531 0.19996 -0.01681 R6 R7 R8 R9 R10 1 -0.00533 0.10029 -0.00352 0.11307 -0.08919 R11 R12 R13 R14 R15 1 -0.00266 0.05163 0.37146 0.17422 0.20009 R16 R17 R18 R19 R20 1 -0.00928 -0.01766 -0.11013 -0.01151 -0.01642 R21 R22 R23 R24 R25 1 0.13498 0.10753 0.25973 -0.01686 -0.01835 R26 R27 A1 A2 A3 1 0.12561 -0.02708 0.03746 0.00573 0.01557 A4 A5 A6 A7 A8 1 0.02710 -0.00095 -0.02124 0.01593 -0.01827 A9 A10 A11 A12 A13 1 0.00618 0.03533 0.01947 0.01548 0.03464 A14 A15 A16 A17 A18 1 0.02839 0.01276 0.03579 0.02820 0.01464 A19 A20 A21 A22 A23 1 -0.02106 -0.14116 0.01902 -0.01487 -0.11480 A24 A25 A26 A27 A28 1 -0.04035 -0.02473 -0.08068 -0.06820 0.01212 A29 A30 D1 D2 D3 1 -0.08414 -0.10802 -0.17603 -0.14604 -0.01468 D4 D5 D6 D7 D8 1 0.01531 0.01520 0.04270 -0.01643 0.01107 D9 D10 D11 D12 D13 1 0.17759 -0.01196 0.15202 -0.03753 0.23594 D14 D15 D16 D17 D18 1 0.04136 0.04617 -0.14841 -0.00349 0.02650 D19 D20 D21 D22 D23 1 -0.02896 -0.01780 -0.01466 -0.03835 -0.02720 D24 D25 D26 D27 D28 1 -0.02406 -0.02403 -0.01288 -0.00974 0.03871 D29 D30 D31 D32 D33 1 0.01314 -0.02423 -0.02691 -0.01663 -0.01567 D34 D35 D36 D37 D38 1 -0.01834 -0.00806 -0.02342 -0.02609 -0.01582 D39 D40 D41 D42 D43 1 0.05201 0.13289 -0.06169 0.15507 -0.03470 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02073 -0.11855 -0.00241 -0.06398 2 R2 -0.32175 0.44274 -0.00378 0.00466 3 R3 -0.20850 0.22531 -0.00043 0.01339 4 R4 -0.17562 0.19996 0.00008 0.01499 5 R5 0.00809 -0.01681 -0.00018 0.01827 6 R6 0.00684 -0.00533 0.00052 0.02112 7 R7 -0.05327 0.10029 0.00006 0.02590 8 R8 0.00740 -0.00352 -0.00006 0.02814 9 R9 -0.10636 0.11307 0.00003 0.02888 10 R10 0.01476 -0.08919 -0.00010 0.03600 11 R11 0.00759 -0.00266 -0.00002 0.03949 12 R12 0.02162 0.05163 -0.00002 0.04052 13 R13 -0.28463 0.37146 -0.00029 0.04737 14 R14 -0.20701 0.17422 -0.00014 0.04834 15 R15 -0.18616 0.20009 -0.00002 0.05169 16 R16 0.00441 -0.00928 0.00043 0.05923 17 R17 0.00881 -0.01766 -0.00013 0.06628 18 R18 0.01007 -0.11013 0.00008 0.07317 19 R19 0.00420 -0.01151 -0.00008 0.07644 20 R20 0.00730 -0.01642 0.00001 0.07760 21 R21 -0.14137 0.13498 0.00017 0.08202 22 R22 -0.13137 0.10753 0.00004 0.08386 23 R23 -0.25750 0.25973 0.00066 0.08727 24 R24 0.00721 -0.01686 0.00008 0.09247 25 R25 0.00824 -0.01835 0.00006 0.10008 26 R26 -0.12777 0.12561 -0.00006 0.15683 27 R27 0.07511 -0.02708 -0.00007 0.15961 28 A1 -0.01473 0.03746 0.00027 0.18649 29 A2 -0.00784 0.00573 -0.00038 0.31531 30 A3 -0.01661 0.01557 0.00005 0.31890 31 A4 0.00513 0.02710 0.00016 0.33076 32 A5 -0.00280 -0.00095 -0.00007 0.34074 33 A6 -0.00531 -0.02124 0.00171 0.34413 34 A7 0.02009 0.01593 0.00136 0.35396 35 A8 -0.01162 -0.01827 -0.00077 0.36719 36 A9 -0.01058 0.00618 0.00150 0.37048 37 A10 -0.00487 0.03533 -0.00001 0.37232 38 A11 -0.01934 0.01947 0.00026 0.37317 39 A12 -0.01509 0.01548 -0.00172 0.37721 40 A13 -0.00690 0.03464 0.00199 0.38865 41 A14 -0.02157 0.02839 -0.00088 0.39604 42 A15 -0.01452 0.01276 -0.00015 0.42401 43 A16 -0.00959 0.03579 0.000001000.00000 44 A17 -0.01186 0.02820 0.000001000.00000 45 A18 -0.02368 0.01464 0.000001000.00000 46 A19 0.02701 -0.02106 0.000001000.00000 47 A20 0.08376 -0.14116 0.000001000.00000 48 A21 -0.01560 0.01902 0.000001000.00000 49 A22 0.03396 -0.01487 0.000001000.00000 50 A23 0.06267 -0.11480 0.000001000.00000 51 A24 -0.00220 -0.04035 0.000001000.00000 52 A25 0.03666 -0.02473 0.000001000.00000 53 A26 0.02350 -0.08068 0.000001000.00000 54 A27 0.03561 -0.06820 0.000001000.00000 55 A28 -0.00055 0.01212 0.000001000.00000 56 A29 0.03842 -0.08414 0.000001000.00000 57 A30 0.06268 -0.10802 0.000001000.00000 58 D1 0.16010 -0.17603 0.000001000.00000 59 D2 0.14001 -0.14604 0.000001000.00000 60 D3 0.05100 -0.01468 0.000001000.00000 61 D4 0.03091 0.01531 0.000001000.00000 62 D5 0.00790 0.01520 0.000001000.00000 63 D6 -0.00805 0.04270 0.000001000.00000 64 D7 0.02754 -0.01643 0.000001000.00000 65 D8 0.01160 0.01107 0.000001000.00000 66 D9 -0.21375 0.17759 0.000001000.00000 67 D10 -0.10599 -0.01196 0.000001000.00000 68 D11 -0.19758 0.15202 0.000001000.00000 69 D12 -0.08982 -0.03753 0.000001000.00000 70 D13 -0.19827 0.23594 0.000001000.00000 71 D14 -0.08261 0.04136 0.000001000.00000 72 D15 -0.08856 0.04617 0.000001000.00000 73 D16 0.02710 -0.14841 0.000001000.00000 74 D17 0.04706 -0.00349 0.000001000.00000 75 D18 0.02697 0.02650 0.000001000.00000 76 D19 0.01776 -0.02896 0.000001000.00000 77 D20 0.02047 -0.01780 0.000001000.00000 78 D21 0.00210 -0.01466 0.000001000.00000 79 D22 0.01415 -0.03835 0.000001000.00000 80 D23 0.01686 -0.02720 0.000001000.00000 81 D24 -0.00151 -0.02406 0.000001000.00000 82 D25 0.01368 -0.02403 0.000001000.00000 83 D26 0.01639 -0.01288 0.000001000.00000 84 D27 -0.00198 -0.00974 0.000001000.00000 85 D28 -0.11737 0.03871 0.000001000.00000 86 D29 -0.10121 0.01314 0.000001000.00000 87 D30 0.13972 -0.02423 0.000001000.00000 88 D31 0.15042 -0.02691 0.000001000.00000 89 D32 0.13649 -0.01663 0.000001000.00000 90 D33 0.15176 -0.01567 0.000001000.00000 91 D34 0.16246 -0.01834 0.000001000.00000 92 D35 0.14854 -0.00806 0.000001000.00000 93 D36 0.14854 -0.02342 0.000001000.00000 94 D37 0.15924 -0.02609 0.000001000.00000 95 D38 0.14531 -0.01582 0.000001000.00000 96 D39 -0.10325 0.05201 0.000001000.00000 97 D40 -0.14585 0.13289 0.000001000.00000 98 D41 -0.03019 -0.06169 0.000001000.00000 99 D42 -0.15567 0.15507 0.000001000.00000 100 D43 -0.04596 -0.03470 0.000001000.00000 RFO step: Lambda0=9.087513973D-05 Lambda=-2.16947771D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.02739039 RMS(Int)= 0.00063254 Iteration 2 RMS(Cart)= 0.00045159 RMS(Int)= 0.00019093 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61724 -0.00021 0.00000 -0.00329 -0.00317 2.61407 R2 3.96312 -0.00131 0.00000 -0.00967 -0.00957 3.95356 R3 4.40317 -0.00028 0.00000 -0.00659 -0.00650 4.39666 R4 4.69703 -0.00070 0.00000 -0.03317 -0.03312 4.66391 R5 2.08020 0.00029 0.00000 0.00048 0.00046 2.08066 R6 2.07726 0.00004 0.00000 -0.00039 -0.00039 2.07687 R7 2.63915 -0.00367 0.00000 -0.00305 -0.00295 2.63620 R8 2.08182 0.00006 0.00000 -0.00087 -0.00087 2.08095 R9 5.15339 -0.00088 0.00000 -0.04156 -0.04138 5.11201 R10 2.61384 0.00069 0.00000 -0.00399 -0.00359 2.61025 R11 2.08330 0.00010 0.00000 -0.00081 -0.00081 2.08248 R12 5.66622 -0.00120 0.00000 -0.11623 -0.11701 5.54921 R13 4.05522 -0.00140 0.00000 -0.01386 -0.01396 4.04126 R14 4.50932 -0.00036 0.00000 -0.02181 -0.02131 4.48802 R15 4.63854 -0.00058 0.00000 -0.01985 -0.01969 4.61884 R16 2.07781 0.00031 0.00000 0.00100 0.00108 2.07889 R17 2.07823 0.00040 0.00000 -0.00129 -0.00138 2.07685 R18 2.61643 0.00091 0.00000 -0.00247 -0.00201 2.61441 R19 2.07558 0.00046 0.00000 0.00062 0.00066 2.07624 R20 2.08109 0.00020 0.00000 -0.00122 -0.00129 2.07980 R21 5.21198 -0.00021 0.00000 0.00548 0.00527 5.21724 R22 4.44593 -0.00003 0.00000 -0.00086 -0.00060 4.44533 R23 4.90973 -0.00061 0.00000 -0.01333 -0.01318 4.89656 R24 2.08172 0.00020 0.00000 -0.00082 -0.00086 2.08086 R25 2.07704 0.00057 0.00000 0.00055 0.00048 2.07753 R26 4.49429 -0.00046 0.00000 -0.01878 -0.01870 4.47559 R27 5.82166 -0.00062 0.00000 -0.05943 -0.06009 5.76157 A1 2.11279 -0.00023 0.00000 -0.00138 -0.00142 2.11138 A2 2.08814 0.00011 0.00000 0.00407 0.00410 2.09224 A3 2.00624 -0.00005 0.00000 -0.00086 -0.00088 2.00536 A4 2.11621 0.00007 0.00000 -0.00491 -0.00497 2.11124 A5 2.08611 -0.00002 0.00000 0.00360 0.00363 2.08975 A6 2.06739 -0.00007 0.00000 0.00063 0.00064 2.06802 A7 2.13000 0.00036 0.00000 -0.00674 -0.00708 2.12292 A8 2.06124 -0.00021 0.00000 0.00094 0.00106 2.06230 A9 2.08031 -0.00016 0.00000 0.00459 0.00474 2.08505 A10 2.12951 -0.00028 0.00000 -0.00350 -0.00356 2.12595 A11 2.07145 0.00009 0.00000 0.00923 0.00935 2.08080 A12 2.00403 -0.00003 0.00000 -0.00123 -0.00137 2.00266 A13 2.12249 -0.00039 0.00000 -0.00671 -0.00670 2.11579 A14 2.06530 0.00018 0.00000 0.01030 0.01045 2.07575 A15 2.00722 0.00011 0.00000 0.00097 0.00080 2.00802 A16 2.08869 0.00009 0.00000 0.00714 0.00720 2.09589 A17 2.09685 -0.00026 0.00000 -0.00443 -0.00442 2.09243 A18 2.00737 0.00000 0.00000 0.00041 0.00039 2.00776 A19 1.72412 0.00002 0.00000 -0.00654 -0.00660 1.71752 A20 1.58081 0.00031 0.00000 -0.00569 -0.00569 1.57512 A21 1.77041 0.00009 0.00000 0.00764 0.00773 1.77814 A22 1.79527 -0.00030 0.00000 -0.01669 -0.01700 1.77827 A23 1.51167 0.00057 0.00000 0.00581 0.00598 1.51764 A24 1.77037 0.00025 0.00000 0.00002 0.00020 1.77057 A25 1.93069 -0.00039 0.00000 -0.00163 -0.00224 1.92845 A26 1.54591 0.00037 0.00000 -0.00524 -0.00493 1.54098 A27 1.61467 0.00032 0.00000 -0.00378 -0.00363 1.61104 A28 1.87122 -0.00010 0.00000 0.00640 0.00610 1.87732 A29 1.53127 0.00042 0.00000 0.00122 0.00123 1.53250 A30 1.69513 0.00010 0.00000 -0.01425 -0.01421 1.68091 D1 0.62121 0.00010 0.00000 -0.01917 -0.01903 0.60218 D2 -2.69877 0.00001 0.00000 -0.02355 -0.02349 -2.72227 D3 -2.94991 -0.00039 0.00000 -0.01442 -0.01434 -2.96425 D4 0.01329 -0.00048 0.00000 -0.01880 -0.01880 -0.00551 D5 -0.02738 -0.00022 0.00000 -0.00718 -0.00709 -0.03447 D6 2.94949 -0.00026 0.00000 -0.01524 -0.01537 2.93412 D7 -2.99245 -0.00013 0.00000 -0.00315 -0.00299 -2.99544 D8 -0.01558 -0.00017 0.00000 -0.01122 -0.01127 -0.02685 D9 -0.70703 0.00023 0.00000 0.04006 0.03972 -0.66730 D10 2.87064 0.00081 0.00000 0.02837 0.02806 2.89870 D11 2.60103 0.00028 0.00000 0.04855 0.04847 2.64950 D12 -0.10449 0.00085 0.00000 0.03686 0.03680 -0.06768 D13 2.45818 0.00016 0.00000 0.04547 0.04553 2.50371 D14 -0.21785 0.00056 0.00000 0.03779 0.03766 -0.18020 D15 -0.22268 0.00039 0.00000 0.03385 0.03382 -0.18886 D16 -2.89871 0.00079 0.00000 0.02617 0.02594 -2.87277 D17 -1.05466 -0.00023 0.00000 -0.00805 -0.00789 -1.06256 D18 1.90854 -0.00032 0.00000 -0.01242 -0.01236 1.89618 D19 1.17191 -0.00031 0.00000 -0.01906 -0.01914 1.15277 D20 -3.00945 -0.00008 0.00000 -0.01024 -0.01025 -3.01970 D21 -1.00353 -0.00003 0.00000 -0.00989 -0.00989 -1.01342 D22 -0.94989 -0.00014 0.00000 -0.01590 -0.01600 -0.96589 D23 1.15193 0.00009 0.00000 -0.00708 -0.00711 1.14482 D24 -3.12534 0.00014 0.00000 -0.00673 -0.00675 -3.13209 D25 -2.96785 -0.00016 0.00000 -0.01454 -0.01460 -2.98245 D26 -0.86602 0.00006 0.00000 -0.00572 -0.00571 -0.87173 D27 1.13989 0.00011 0.00000 -0.00537 -0.00535 1.13454 D28 0.93508 0.00066 0.00000 0.03539 0.03513 0.97021 D29 -2.04005 0.00070 0.00000 0.04389 0.04388 -1.99617 D30 -0.55675 -0.00045 0.00000 -0.05851 -0.05833 -0.61508 D31 1.59739 -0.00081 0.00000 -0.06846 -0.06822 1.52917 D32 -2.67919 -0.00069 0.00000 -0.06765 -0.06755 -2.74674 D33 1.57403 -0.00063 0.00000 -0.06198 -0.06185 1.51218 D34 -2.55502 -0.00098 0.00000 -0.07194 -0.07174 -2.62676 D35 -0.54841 -0.00087 0.00000 -0.07113 -0.07107 -0.61948 D36 -2.70812 -0.00054 0.00000 -0.06211 -0.06207 -2.77019 D37 -0.55398 -0.00089 0.00000 -0.07206 -0.07196 -0.62594 D38 1.45262 -0.00077 0.00000 -0.07125 -0.07128 1.38134 D39 -0.35243 0.00064 0.00000 0.04237 0.04243 -0.31000 D40 -2.05249 0.00016 0.00000 0.03419 0.03430 -2.01818 D41 1.55467 0.00055 0.00000 0.02650 0.02643 1.58110 D42 -2.12495 0.00065 0.00000 0.05365 0.05365 -2.07130 D43 1.47738 0.00088 0.00000 0.04203 0.04194 1.51932 Item Value Threshold Converged? Maximum Force 0.003667 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.092657 0.001800 NO RMS Displacement 0.027429 0.001200 NO Predicted change in Energy=-9.177477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300168 1.762088 1.194307 2 6 0 -1.672946 1.824604 1.352765 3 6 0 -2.489637 0.763269 0.962062 4 6 0 -1.969908 -0.370108 0.367686 5 6 0 -0.518999 -0.997093 1.808216 6 6 0 0.072549 0.099874 2.408862 7 1 0 -3.543057 0.771174 1.285565 8 1 0 -2.117777 2.639088 1.945527 9 1 0 1.147774 0.292395 2.269759 10 1 0 -0.360634 0.521607 3.327083 11 1 0 -1.313482 -1.563545 2.313254 12 1 0 0.049853 -1.562803 1.054779 13 1 0 0.147795 1.240258 0.334474 14 1 0 0.339600 2.527409 1.655661 15 1 0 -1.142883 -0.318064 -0.355881 16 1 0 -2.597558 -1.268482 0.285069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383306 0.000000 3 C 2.417716 1.395014 0.000000 4 C 2.831535 2.423908 1.381284 0.000000 5 C 2.835110 3.082370 2.774575 2.138545 0.000000 6 C 2.092132 2.671477 3.016310 2.925562 1.383488 7 H 3.392133 2.147451 1.102003 2.149378 3.541872 8 H 2.153408 1.101193 2.150391 3.400987 3.974514 9 H 2.326613 3.338413 3.893912 3.711702 2.157297 10 H 2.468032 2.705161 3.191297 3.484674 2.153714 11 H 3.652216 3.539959 2.936516 2.374957 1.098697 12 H 3.346174 3.812002 3.445028 2.444187 1.100585 13 H 1.101040 2.166443 2.752714 2.660647 2.760846 14 H 1.099031 2.153143 3.405562 3.922794 3.630782 15 H 2.727688 2.791319 2.172556 1.100103 2.352367 16 H 3.910124 3.400303 2.144290 1.099021 2.591146 6 7 8 9 10 6 C 0.000000 7 H 3.845133 0.000000 8 H 3.385236 2.440507 0.000000 9 H 1.101146 4.816820 4.034342 0.000000 10 H 1.099381 3.789181 3.078956 1.856278 0.000000 11 H 2.167299 3.387928 4.294676 3.082886 2.506717 12 H 2.144422 4.290654 4.811231 2.474544 3.110728 13 H 2.368380 3.840183 3.112079 2.375653 3.119402 14 H 2.555691 4.277425 2.476933 2.454700 2.703188 15 H 3.048893 3.105096 3.871905 3.537478 3.857614 16 H 3.675917 2.460722 4.272752 4.516950 4.178767 11 12 13 14 15 11 H 0.000000 12 H 1.855381 0.000000 13 H 3.729908 2.895787 0.000000 14 H 4.461056 4.144255 1.854477 0.000000 15 H 2.950357 2.227545 2.137944 3.786922 0.000000 16 H 2.418562 2.772699 3.719298 4.991414 1.852077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238131 -1.400301 0.559968 2 6 0 -1.202449 -0.807171 -0.234905 3 6 0 -1.319064 0.581110 -0.306602 4 6 0 -0.509044 1.415631 0.438642 5 6 0 1.444359 0.769958 -0.145052 6 6 0 1.457503 -0.595934 -0.364606 7 1 0 -1.959440 1.009235 -1.094662 8 1 0 -1.773333 -1.419861 -0.949978 9 1 0 2.066399 -1.252239 0.276510 10 1 0 1.246815 -0.991473 -1.368498 11 1 0 1.393593 1.480801 -0.981269 12 1 0 1.898806 1.165577 0.775954 13 1 0 0.063580 -0.948116 1.517459 14 1 0 -0.049611 -2.479963 0.478365 15 1 0 -0.217592 1.170745 1.470782 16 1 0 -0.468263 2.485535 0.190672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4020287 3.8459659 2.4524160 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0222000660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.843985 Diff= 0.451D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.475110 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.116495 Diff=-0.359D+00 RMSDP= 0.246D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.070697 Diff=-0.458D-01 RMSDP= 0.272D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 3.082613 Diff= 0.119D-01 RMSDP= 0.154D-03. It= 6 PL= 0.251D-03 DiagD=F ESCF= 3.082476 Diff=-0.137D-03 RMSDP= 0.182D-03. It= 7 PL= 0.670D-04 DiagD=F ESCF= 3.082346 Diff=-0.130D-03 RMSDP= 0.517D-04. It= 8 PL= 0.387D-04 DiagD=F ESCF= 3.082380 Diff= 0.338D-04 RMSDP= 0.392D-04. 3-point extrapolation. It= 9 PL= 0.240D-04 DiagD=F ESCF= 3.082372 Diff=-0.760D-05 RMSDP= 0.798D-04. It= 10 PL= 0.805D-04 DiagD=F ESCF= 3.082366 Diff=-0.621D-05 RMSDP= 0.484D-04. It= 11 PL= 0.288D-04 DiagD=F ESCF= 3.082378 Diff= 0.116D-04 RMSDP= 0.366D-04. It= 12 PL= 0.188D-04 DiagD=F ESCF= 3.082371 Diff=-0.663D-05 RMSDP= 0.832D-04. 3-point extrapolation. It= 13 PL= 0.367D-05 DiagD=F ESCF= 3.082350 Diff=-0.212D-04 RMSDP= 0.784D-05. It= 14 PL= 0.290D-05 DiagD=F ESCF= 3.082364 Diff= 0.139D-04 RMSDP= 0.582D-05. It= 15 PL= 0.195D-05 DiagD=F ESCF= 3.082362 Diff=-0.150D-05 RMSDP= 0.128D-04. It= 16 PL= 0.857D-06 DiagD=F ESCF= 3.082362 Diff=-0.510D-06 RMSDP= 0.134D-05. 4-point extrapolation. It= 17 PL= 0.548D-06 DiagD=F ESCF= 3.082362 Diff= 0.293D-06 RMSDP= 0.103D-05. It= 18 PL= 0.539D-06 DiagD=F ESCF= 3.082362 Diff= 0.157D-07 RMSDP= 0.687D-06. It= 19 PL= 0.237D-06 DiagD=F ESCF= 3.082362 Diff=-0.249D-07 RMSDP= 0.522D-06. It= 20 PL= 0.179D-06 DiagD=F ESCF= 3.082362 Diff=-0.136D-08 RMSDP= 0.397D-06. 3-point extrapolation. It= 21 PL= 0.142D-06 DiagD=F ESCF= 3.082362 Diff=-0.770D-09 RMSDP= 0.106D-05. It= 22 PL= 0.587D-06 DiagD=F ESCF= 3.082362 Diff=-0.334D-09 RMSDP= 0.455D-06. It= 23 PL= 0.161D-06 DiagD=F ESCF= 3.082362 Diff= 0.658D-09 RMSDP= 0.345D-06. It= 24 PL= 0.122D-06 DiagD=F ESCF= 3.082362 Diff=-0.590D-09 RMSDP= 0.903D-06. It= 25 PL= 0.442D-07 DiagD=F ESCF= 3.082362 Diff=-0.241D-08 RMSDP= 0.482D-07. Energy= 0.113276937937 NIter= 26. Dipole moment= 0.229778 -0.015365 0.040803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001379714 -0.001056593 0.002146800 2 6 -0.001921352 -0.000201828 -0.000473699 3 6 -0.000603247 0.001354784 0.001491522 4 6 0.002653198 -0.003055380 0.000393210 5 6 -0.002526547 -0.001304207 -0.002045038 6 6 0.001306069 0.002816327 -0.001930582 7 1 -0.000221584 -0.000281846 0.000363757 8 1 -0.000007773 0.000335055 0.000201059 9 1 0.000311349 -0.000408199 -0.000091652 10 1 0.000088518 0.000131366 0.000115262 11 1 -0.000933172 0.001624374 0.000448956 12 1 -0.000069076 -0.001164672 0.000690642 13 1 0.000262636 0.000341735 -0.000274736 14 1 0.000009238 0.000230943 -0.000130783 15 1 0.000136639 0.001061887 0.000106126 16 1 0.000135391 -0.000423745 -0.001010843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055380 RMS 0.001182795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002406070 RMS 0.000499930 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 --- -0.06362 0.00346 0.01404 0.01500 0.01833 Eigenvalues --- 0.02121 0.02585 0.02818 0.02895 0.03596 Eigenvalues --- 0.03942 0.04063 0.04739 0.04814 0.05167 Eigenvalues --- 0.05952 0.06604 0.07282 0.07610 0.07767 Eigenvalues --- 0.08232 0.08403 0.08713 0.09240 0.10050 Eigenvalues --- 0.15658 0.15942 0.18589 0.31503 0.31989 Eigenvalues --- 0.33118 0.34132 0.34525 0.35401 0.36940 Eigenvalues --- 0.37058 0.37234 0.37318 0.37723 0.38798 Eigenvalues --- 0.39547 0.424941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11846 0.44531 0.22711 0.20426 -0.01686 R6 R7 R8 R9 R10 1 -0.00524 0.10050 -0.00331 0.11900 -0.08769 R11 R12 R13 R14 R15 1 -0.00245 0.06903 0.37337 0.17696 0.20360 R16 R17 R18 R19 R20 1 -0.00896 -0.01736 -0.10944 -0.01107 -0.01623 R21 R22 R23 R24 R25 1 0.13590 0.10782 0.26217 -0.01668 -0.01820 R26 R27 A1 A2 A3 1 0.12826 -0.01758 0.03623 0.00585 0.01582 A4 A5 A6 A7 A8 1 0.02652 -0.00082 -0.02052 0.01688 -0.01823 A9 A10 A11 A12 A13 1 0.00570 0.03534 0.01701 0.01549 0.03515 A14 A15 A16 A17 A18 1 0.02608 0.01210 0.03507 0.02768 0.01393 A19 A20 A21 A22 A23 1 -0.02063 -0.14043 0.01804 -0.01308 -0.11581 A24 A25 A26 A27 A28 1 -0.04000 -0.02525 -0.07988 -0.06707 0.01142 A29 A30 D1 D2 D3 1 -0.08446 -0.10581 -0.17428 -0.14334 -0.01294 D4 D5 D6 D7 D8 1 0.01799 0.01590 0.04523 -0.01660 0.01273 D9 D10 D11 D12 D13 1 0.17291 -0.01634 0.14550 -0.04374 0.22968 D14 D15 D16 D17 D18 1 0.03614 0.04064 -0.15289 -0.00269 0.02825 D19 D20 D21 D22 D23 1 -0.02789 -0.01833 -0.01408 -0.03802 -0.02846 D24 D25 D26 D27 D28 1 -0.02421 -0.02315 -0.01359 -0.00934 0.03413 D29 D30 D31 D32 D33 1 0.00672 -0.01746 -0.01844 -0.00783 -0.00704 D34 D35 D36 D37 D38 1 -0.00802 0.00259 -0.01557 -0.01655 -0.00593 D39 D40 D41 D42 D43 1 0.04614 0.12824 -0.06529 0.14758 -0.04146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02029 -0.11846 -0.00210 -0.06362 2 R2 -0.33424 0.44531 -0.00252 0.00346 3 R3 -0.21795 0.22711 -0.00012 0.01404 4 R4 -0.18605 0.20426 0.00005 0.01500 5 R5 0.00880 -0.01686 -0.00004 0.01833 6 R6 0.00739 -0.00524 0.00019 0.02121 7 R7 -0.05617 0.10050 0.00001 0.02585 8 R8 0.00794 -0.00331 0.00014 0.02818 9 R9 -0.11849 0.11900 -0.00003 0.02895 10 R10 0.01325 -0.08769 0.00000 0.03596 11 R11 0.00814 -0.00245 -0.00018 0.03942 12 R12 0.00344 0.06903 -0.00006 0.04063 13 R13 -0.29473 0.37337 -0.00051 0.04739 14 R14 -0.21777 0.17696 -0.00046 0.04814 15 R15 -0.19640 0.20360 -0.00002 0.05167 16 R16 0.00538 -0.00896 0.00047 0.05952 17 R17 0.00945 -0.01736 -0.00016 0.06604 18 R18 0.00881 -0.10944 -0.00003 0.07282 19 R19 0.00517 -0.01107 -0.00009 0.07610 20 R20 0.00828 -0.01623 0.00001 0.07767 21 R21 -0.14647 0.13590 0.00031 0.08232 22 R22 -0.13619 0.10782 0.00009 0.08403 23 R23 -0.26792 0.26217 0.00071 0.08713 24 R24 0.00777 -0.01668 -0.00004 0.09240 25 R25 0.00912 -0.01820 0.00030 0.10050 26 R26 -0.13452 0.12826 0.00006 0.15658 27 R27 0.06833 -0.01758 -0.00030 0.15942 28 A1 -0.01388 0.03623 0.00039 0.18589 29 A2 -0.00754 0.00585 -0.00018 0.31503 30 A3 -0.01756 0.01582 0.00048 0.31989 31 A4 0.00532 0.02652 -0.00031 0.33118 32 A5 -0.00286 -0.00082 -0.00060 0.34132 33 A6 -0.00589 -0.02052 0.00232 0.34525 34 A7 0.01980 0.01688 0.00023 0.35401 35 A8 -0.01195 -0.01823 0.00180 0.36940 36 A9 -0.01037 0.00570 -0.00037 0.37058 37 A10 -0.00426 0.03534 -0.00028 0.37234 38 A11 -0.01815 0.01701 0.00000 0.37318 39 A12 -0.01576 0.01549 0.00012 0.37723 40 A13 -0.00689 0.03515 -0.00020 0.38798 41 A14 -0.02085 0.02608 -0.00012 0.39547 42 A15 -0.01458 0.01210 0.00167 0.42494 43 A16 -0.00917 0.03507 0.000001000.00000 44 A17 -0.01166 0.02768 0.000001000.00000 45 A18 -0.02426 0.01393 0.000001000.00000 46 A19 0.02656 -0.02063 0.000001000.00000 47 A20 0.08557 -0.14043 0.000001000.00000 48 A21 -0.01609 0.01804 0.000001000.00000 49 A22 0.03303 -0.01308 0.000001000.00000 50 A23 0.06473 -0.11581 0.000001000.00000 51 A24 -0.00323 -0.04000 0.000001000.00000 52 A25 0.03974 -0.02525 0.000001000.00000 53 A26 0.02210 -0.07988 0.000001000.00000 54 A27 0.03454 -0.06707 0.000001000.00000 55 A28 0.00087 0.01142 0.000001000.00000 56 A29 0.03911 -0.08446 0.000001000.00000 57 A30 0.06212 -0.10581 0.000001000.00000 58 D1 0.16014 -0.17428 0.000001000.00000 59 D2 0.13759 -0.14334 0.000001000.00000 60 D3 0.04987 -0.01294 0.000001000.00000 61 D4 0.02732 0.01799 0.000001000.00000 62 D5 0.00558 0.01590 0.000001000.00000 63 D6 -0.01235 0.04523 0.000001000.00000 64 D7 0.02756 -0.01660 0.000001000.00000 65 D8 0.00963 0.01273 0.000001000.00000 66 D9 -0.20901 0.17291 0.000001000.00000 67 D10 -0.10070 -0.01634 0.000001000.00000 68 D11 -0.19075 0.14550 0.000001000.00000 69 D12 -0.08244 -0.04374 0.000001000.00000 70 D13 -0.19454 0.22968 0.000001000.00000 71 D14 -0.07662 0.03614 0.000001000.00000 72 D15 -0.08340 0.04064 0.000001000.00000 73 D16 0.03452 -0.15289 0.000001000.00000 74 D17 0.04527 -0.00269 0.000001000.00000 75 D18 0.02272 0.02825 0.000001000.00000 76 D19 0.01769 -0.02789 0.000001000.00000 77 D20 0.02164 -0.01833 0.000001000.00000 78 D21 0.00187 -0.01408 0.000001000.00000 79 D22 0.01420 -0.03802 0.000001000.00000 80 D23 0.01816 -0.02846 0.000001000.00000 81 D24 -0.00161 -0.02421 0.000001000.00000 82 D25 0.01381 -0.02315 0.000001000.00000 83 D26 0.01776 -0.01359 0.000001000.00000 84 D27 -0.00201 -0.00934 0.000001000.00000 85 D28 -0.11119 0.03413 0.000001000.00000 86 D29 -0.09293 0.00672 0.000001000.00000 87 D30 0.13141 -0.01746 0.000001000.00000 88 D31 0.14150 -0.01844 0.000001000.00000 89 D32 0.12709 -0.00783 0.000001000.00000 90 D33 0.14320 -0.00704 0.000001000.00000 91 D34 0.15330 -0.00802 0.000001000.00000 92 D35 0.13889 0.00259 0.000001000.00000 93 D36 0.13984 -0.01557 0.000001000.00000 94 D37 0.14994 -0.01655 0.000001000.00000 95 D38 0.13553 -0.00593 0.000001000.00000 96 D39 -0.09777 0.04614 0.000001000.00000 97 D40 -0.14248 0.12824 0.000001000.00000 98 D41 -0.02456 -0.06529 0.000001000.00000 99 D42 -0.14983 0.14758 0.000001000.00000 100 D43 -0.03868 -0.04146 0.000001000.00000 RFO step: Lambda0=6.914396189D-05 Lambda=-1.37193534D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.02706100 RMS(Int)= 0.00065601 Iteration 2 RMS(Cart)= 0.00048841 RMS(Int)= 0.00019211 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61407 0.00173 0.00000 0.00194 0.00214 2.61621 R2 3.95356 -0.00090 0.00000 -0.00289 -0.00283 3.95073 R3 4.39666 0.00005 0.00000 0.00494 0.00508 4.40174 R4 4.66391 -0.00073 0.00000 -0.03821 -0.03822 4.62569 R5 2.08066 0.00031 0.00000 0.00036 0.00033 2.08100 R6 2.07687 0.00011 0.00000 0.00002 0.00002 2.07688 R7 2.63620 -0.00006 0.00000 0.00758 0.00775 2.64395 R8 2.08095 0.00036 0.00000 0.00048 0.00048 2.08143 R9 5.11201 -0.00022 0.00000 -0.02572 -0.02557 5.08644 R10 2.61025 0.00241 0.00000 0.00193 0.00225 2.61250 R11 2.08248 0.00032 0.00000 0.00051 0.00051 2.08300 R12 5.54921 -0.00041 0.00000 -0.11036 -0.11105 5.43816 R13 4.04126 -0.00111 0.00000 -0.01315 -0.01327 4.02800 R14 4.48802 -0.00046 0.00000 -0.01934 -0.01880 4.46922 R15 4.61884 -0.00037 0.00000 -0.01994 -0.01984 4.59901 R16 2.07889 0.00010 0.00000 0.00106 0.00114 2.08003 R17 2.07685 0.00045 0.00000 -0.00031 -0.00039 2.07646 R18 2.61441 0.00156 0.00000 0.00073 0.00115 2.61556 R19 2.07624 0.00038 0.00000 0.00085 0.00083 2.07706 R20 2.07980 0.00027 0.00000 -0.00078 -0.00083 2.07897 R21 5.21724 0.00081 0.00000 0.03276 0.03248 5.24972 R22 4.44533 -0.00029 0.00000 -0.00140 -0.00115 4.44418 R23 4.89656 -0.00018 0.00000 -0.01095 -0.01082 4.88574 R24 2.08086 0.00022 0.00000 -0.00058 -0.00064 2.08022 R25 2.07753 0.00055 0.00000 0.00073 0.00070 2.07823 R26 4.47559 -0.00055 0.00000 -0.01767 -0.01753 4.45806 R27 5.76157 0.00035 0.00000 -0.05244 -0.05307 5.70850 A1 2.11138 -0.00018 0.00000 0.00072 0.00073 2.11211 A2 2.09224 0.00011 0.00000 0.00261 0.00261 2.09485 A3 2.00536 -0.00001 0.00000 -0.00125 -0.00129 2.00408 A4 2.11124 -0.00027 0.00000 -0.00128 -0.00121 2.11003 A5 2.08975 -0.00003 0.00000 0.00023 0.00019 2.08993 A6 2.06802 0.00029 0.00000 -0.00005 -0.00012 2.06790 A7 2.12292 0.00017 0.00000 -0.00338 -0.00365 2.11927 A8 2.06230 0.00008 0.00000 0.00011 0.00018 2.06248 A9 2.08505 -0.00025 0.00000 0.00184 0.00195 2.08700 A10 2.12595 -0.00015 0.00000 -0.00218 -0.00227 2.12367 A11 2.08080 -0.00005 0.00000 0.00783 0.00799 2.08879 A12 2.00266 0.00008 0.00000 -0.00163 -0.00177 2.00089 A13 2.11579 -0.00034 0.00000 -0.00741 -0.00740 2.10839 A14 2.07575 -0.00012 0.00000 0.00899 0.00918 2.08494 A15 2.00802 0.00024 0.00000 0.00152 0.00136 2.00938 A16 2.09589 -0.00018 0.00000 0.00512 0.00513 2.10102 A17 2.09243 -0.00016 0.00000 -0.00367 -0.00360 2.08884 A18 2.00776 0.00010 0.00000 0.00073 0.00071 2.00847 A19 1.71752 -0.00007 0.00000 -0.00399 -0.00418 1.71334 A20 1.57512 0.00006 0.00000 -0.00831 -0.00825 1.56687 A21 1.77814 0.00020 0.00000 0.00703 0.00718 1.78532 A22 1.77827 -0.00034 0.00000 -0.01573 -0.01600 1.76227 A23 1.51764 0.00034 0.00000 0.00519 0.00536 1.52300 A24 1.77057 0.00034 0.00000 0.00071 0.00088 1.77144 A25 1.92845 0.00010 0.00000 0.00106 0.00041 1.92885 A26 1.54098 0.00019 0.00000 -0.00431 -0.00396 1.53702 A27 1.61104 0.00027 0.00000 -0.00430 -0.00417 1.60687 A28 1.87732 0.00030 0.00000 0.01141 0.01101 1.88833 A29 1.53250 0.00040 0.00000 0.00414 0.00420 1.53670 A30 1.68091 -0.00012 0.00000 -0.02057 -0.02050 1.66042 D1 0.60218 0.00009 0.00000 -0.01199 -0.01185 0.59033 D2 -2.72227 0.00006 0.00000 -0.01905 -0.01901 -2.74128 D3 -2.96425 -0.00013 0.00000 -0.00662 -0.00649 -2.97074 D4 -0.00551 -0.00016 0.00000 -0.01367 -0.01366 -0.01917 D5 -0.03447 -0.00008 0.00000 -0.00283 -0.00278 -0.03725 D6 2.93412 -0.00008 0.00000 -0.01218 -0.01233 2.92179 D7 -2.99544 -0.00001 0.00000 0.00410 0.00426 -2.99117 D8 -0.02685 -0.00002 0.00000 -0.00524 -0.00528 -0.03213 D9 -0.66730 0.00006 0.00000 0.03068 0.03037 -0.63693 D10 2.89870 0.00038 0.00000 0.02002 0.01975 2.91846 D11 2.64950 0.00004 0.00000 0.04032 0.04023 2.68973 D12 -0.06768 0.00035 0.00000 0.02966 0.02961 -0.03807 D13 2.50371 -0.00026 0.00000 0.04450 0.04463 2.54833 D14 -0.18020 0.00032 0.00000 0.03891 0.03884 -0.14135 D15 -0.18886 0.00023 0.00000 0.03615 0.03614 -0.15272 D16 -2.87277 0.00080 0.00000 0.03056 0.03036 -2.84241 D17 -1.06256 0.00010 0.00000 0.00016 0.00034 -1.06221 D18 1.89618 0.00007 0.00000 -0.00689 -0.00682 1.88936 D19 1.15277 -0.00025 0.00000 -0.03422 -0.03427 1.11850 D20 -3.01970 -0.00026 0.00000 -0.02570 -0.02564 -3.04534 D21 -1.01342 -0.00012 0.00000 -0.02473 -0.02467 -1.03810 D22 -0.96589 -0.00007 0.00000 -0.03311 -0.03323 -0.99912 D23 1.14482 -0.00008 0.00000 -0.02459 -0.02460 1.12022 D24 -3.13209 0.00006 0.00000 -0.02362 -0.02363 3.12747 D25 -2.98245 -0.00009 0.00000 -0.03061 -0.03069 -3.01313 D26 -0.87173 -0.00010 0.00000 -0.02210 -0.02206 -0.89379 D27 1.13454 0.00004 0.00000 -0.02112 -0.02109 1.11345 D28 0.97021 0.00022 0.00000 0.02638 0.02612 0.99634 D29 -1.99617 0.00019 0.00000 0.03602 0.03598 -1.96019 D30 -0.61508 -0.00056 0.00000 -0.05822 -0.05798 -0.67306 D31 1.52917 -0.00082 0.00000 -0.06789 -0.06761 1.46155 D32 -2.74674 -0.00058 0.00000 -0.06644 -0.06629 -2.81302 D33 1.51218 -0.00066 0.00000 -0.06041 -0.06025 1.45192 D34 -2.62676 -0.00092 0.00000 -0.07008 -0.06989 -2.69665 D35 -0.61948 -0.00068 0.00000 -0.06863 -0.06856 -0.68804 D36 -2.77019 -0.00050 0.00000 -0.06103 -0.06096 -2.83115 D37 -0.62594 -0.00077 0.00000 -0.07070 -0.07059 -0.69653 D38 1.38134 -0.00052 0.00000 -0.06925 -0.06926 1.31207 D39 -0.31000 0.00049 0.00000 0.05036 0.05050 -0.25950 D40 -2.01818 -0.00011 0.00000 0.03607 0.03623 -1.98195 D41 1.58110 0.00046 0.00000 0.03048 0.03045 1.61155 D42 -2.07130 0.00034 0.00000 0.05879 0.05890 -2.01240 D43 1.51932 0.00083 0.00000 0.05044 0.05041 1.56973 Item Value Threshold Converged? Maximum Force 0.002406 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.095317 0.001800 NO RMS Displacement 0.027048 0.001200 NO Predicted change in Energy=-5.930910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302948 1.770562 1.196140 2 6 0 -1.676503 1.819897 1.362209 3 6 0 -2.487136 0.751322 0.964026 4 6 0 -1.954636 -0.368904 0.353473 5 6 0 -0.539097 -0.995287 1.818838 6 6 0 0.081197 0.100439 2.393590 7 1 0 -3.536198 0.739778 1.302175 8 1 0 -2.124969 2.621185 1.970484 9 1 0 1.155438 0.279594 2.233330 10 1 0 -0.332807 0.540759 3.312378 11 1 0 -1.359284 -1.513106 2.335803 12 1 0 0.009783 -1.604898 1.085747 13 1 0 0.146213 1.251195 0.335217 14 1 0 0.334479 2.539208 1.655222 15 1 0 -1.113109 -0.297492 -0.352417 16 1 0 -2.569900 -1.272582 0.242975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384436 0.000000 3 C 2.421446 1.399117 0.000000 4 C 2.831161 2.426057 1.382475 0.000000 5 C 2.844897 3.070417 2.752490 2.131525 0.000000 6 C 2.090637 2.666419 3.010588 2.920099 1.384096 7 H 3.395241 2.151448 1.102275 2.151871 3.501429 8 H 2.154746 1.101446 2.154184 3.403582 3.951817 9 H 2.329300 3.339352 3.886130 3.691473 2.160689 10 H 2.447809 2.691629 3.193779 3.494700 2.152360 11 H 3.632788 3.486749 2.877752 2.365011 1.099134 12 H 3.391713 3.827429 3.435287 2.433690 1.100145 13 H 1.101215 2.168047 2.753144 2.653040 2.778032 14 H 1.099039 2.155762 3.411128 3.923227 3.644525 15 H 2.707626 2.782210 2.172783 1.100704 2.351756 16 H 3.912585 3.407972 2.150106 1.098816 2.585421 6 7 8 9 10 6 C 0.000000 7 H 3.832165 0.000000 8 H 3.376441 2.444974 0.000000 9 H 1.100805 4.805233 4.038961 0.000000 10 H 1.099751 3.787114 3.056256 1.856724 0.000000 11 H 2.163759 3.298913 4.220438 3.090000 2.495138 12 H 2.150285 4.256563 4.816608 2.486118 3.111125 13 H 2.359103 3.841446 3.115965 2.359104 3.098009 14 H 2.560651 4.283075 2.480926 2.472658 2.680529 15 H 3.020807 3.112068 3.865024 3.487897 3.839565 16 H 3.679491 2.470877 4.282952 4.499879 4.208803 11 12 13 14 15 11 H 0.000000 12 H 1.856183 0.000000 13 H 3.729641 2.956209 0.000000 14 H 4.444465 4.195634 1.853870 0.000000 15 H 2.960549 2.244663 2.111201 3.764704 0.000000 16 H 2.429686 2.734130 3.708805 4.995959 1.851360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258453 -1.404171 0.557287 2 6 0 -1.206796 -0.792976 -0.245054 3 6 0 -1.303697 0.601361 -0.307991 4 6 0 -0.489965 1.415740 0.457426 5 6 0 1.440470 0.760418 -0.164969 6 6 0 1.451469 -0.611543 -0.347517 7 1 0 -1.919759 1.044646 -1.107351 8 1 0 -1.772873 -1.392345 -0.975462 9 1 0 2.053110 -1.256051 0.311581 10 1 0 1.239631 -1.030293 -1.342114 11 1 0 1.354086 1.441723 -1.023140 12 1 0 1.918271 1.191333 0.727407 13 1 0 0.046890 -0.956921 1.516145 14 1 0 -0.085262 -2.486508 0.477043 15 1 0 -0.195311 1.140055 1.481499 16 1 0 -0.436955 2.491383 0.239302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3834845 3.8714227 2.4628290 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0966595267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.840644 Diff= 0.450D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.460200 Diff=-0.538D+01 RMSDP= 0.585D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.100730 Diff=-0.359D+00 RMSDP= 0.246D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.054838 Diff=-0.459D-01 RMSDP= 0.270D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 3.066786 Diff= 0.119D-01 RMSDP= 0.151D-03. It= 6 PL= 0.251D-03 DiagD=F ESCF= 3.066652 Diff=-0.133D-03 RMSDP= 0.179D-03. It= 7 PL= 0.632D-04 DiagD=F ESCF= 3.066527 Diff=-0.125D-03 RMSDP= 0.505D-04. It= 8 PL= 0.359D-04 DiagD=F ESCF= 3.066560 Diff= 0.327D-04 RMSDP= 0.383D-04. 3-point extrapolation. It= 9 PL= 0.220D-04 DiagD=F ESCF= 3.066553 Diff=-0.724D-05 RMSDP= 0.766D-04. It= 10 PL= 0.730D-04 DiagD=F ESCF= 3.066546 Diff=-0.622D-05 RMSDP= 0.476D-04. It= 11 PL= 0.265D-04 DiagD=F ESCF= 3.066558 Diff= 0.115D-04 RMSDP= 0.360D-04. It= 12 PL= 0.171D-04 DiagD=F ESCF= 3.066552 Diff=-0.640D-05 RMSDP= 0.803D-04. 3-point extrapolation. It= 13 PL= 0.366D-05 DiagD=F ESCF= 3.066532 Diff=-0.199D-04 RMSDP= 0.796D-05. It= 14 PL= 0.295D-05 DiagD=F ESCF= 3.066545 Diff= 0.129D-04 RMSDP= 0.589D-05. It= 15 PL= 0.197D-05 DiagD=F ESCF= 3.066543 Diff=-0.147D-05 RMSDP= 0.130D-04. It= 16 PL= 0.820D-06 DiagD=F ESCF= 3.066543 Diff=-0.521D-06 RMSDP= 0.135D-05. 4-point extrapolation. It= 17 PL= 0.518D-06 DiagD=F ESCF= 3.066543 Diff= 0.300D-06 RMSDP= 0.103D-05. It= 18 PL= 0.498D-06 DiagD=F ESCF= 3.066543 Diff= 0.167D-07 RMSDP= 0.700D-06. It= 19 PL= 0.240D-06 DiagD=F ESCF= 3.066543 Diff=-0.259D-07 RMSDP= 0.532D-06. It= 20 PL= 0.177D-06 DiagD=F ESCF= 3.066543 Diff=-0.142D-08 RMSDP= 0.404D-06. 3-point extrapolation. It= 21 PL= 0.137D-06 DiagD=F ESCF= 3.066543 Diff=-0.796D-09 RMSDP= 0.105D-05. It= 22 PL= 0.555D-06 DiagD=F ESCF= 3.066543 Diff=-0.347D-09 RMSDP= 0.466D-06. It= 23 PL= 0.160D-06 DiagD=F ESCF= 3.066543 Diff= 0.704D-09 RMSDP= 0.353D-06. It= 24 PL= 0.119D-06 DiagD=F ESCF= 3.066543 Diff=-0.621D-09 RMSDP= 0.817D-06. It= 25 PL= 0.525D-07 DiagD=F ESCF= 3.066543 Diff=-0.205D-08 RMSDP= 0.724D-07. Energy= 0.112695582653 NIter= 26. Dipole moment= 0.228697 -0.013186 0.042001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000878731 -0.001078676 0.001323708 2 6 -0.002374073 -0.003116599 -0.001339684 3 6 0.002097939 0.002612236 0.001874861 4 6 0.002243545 -0.000735442 0.000915255 5 6 -0.002226881 -0.000749723 -0.001082753 6 6 0.000917262 0.001945428 -0.001421153 7 1 0.000102885 0.000057337 -0.000410855 8 1 0.000028071 0.000153046 -0.000309599 9 1 0.000391314 -0.000967174 0.000010259 10 1 0.000379395 -0.000110990 0.000313615 11 1 -0.000194311 0.000872025 0.000728265 12 1 0.000213871 -0.000742831 0.000687606 13 1 0.000134050 0.000912212 -0.000596444 14 1 -0.000230985 0.000024956 0.000097307 15 1 -0.000465907 0.001009404 -0.000209764 16 1 -0.000137443 -0.000085209 -0.000580624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003116599 RMS 0.001139088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003892093 RMS 0.000510610 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 --- -0.06335 0.00227 0.01439 0.01503 0.01843 Eigenvalues --- 0.02142 0.02578 0.02814 0.02897 0.03593 Eigenvalues --- 0.03933 0.04071 0.04734 0.04778 0.05163 Eigenvalues --- 0.05976 0.06567 0.07247 0.07576 0.07772 Eigenvalues --- 0.08263 0.08432 0.08713 0.09245 0.10102 Eigenvalues --- 0.15625 0.15920 0.18542 0.31471 0.32115 Eigenvalues --- 0.33193 0.34183 0.34557 0.35409 0.37060 Eigenvalues --- 0.37141 0.37240 0.37325 0.37724 0.38748 Eigenvalues --- 0.39481 0.425641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11921 0.44679 0.22769 0.20844 -0.01700 R6 R7 R8 R9 R10 1 -0.00524 0.09926 -0.00333 0.12176 -0.08710 R11 R12 R13 R14 R15 1 -0.00250 0.08400 0.37488 0.17903 0.20670 R16 R17 R18 R19 R20 1 -0.00867 -0.01724 -0.10940 -0.01072 -0.01614 R21 R22 R23 R24 R25 1 0.13263 0.10830 0.26388 -0.01662 -0.01811 R26 R27 A1 A2 A3 1 0.13092 -0.01071 0.03442 0.00646 0.01596 A4 A5 A6 A7 A8 1 0.02552 -0.00025 -0.01972 0.01788 -0.01832 A9 A10 A11 A12 A13 1 0.00537 0.03531 0.01475 0.01552 0.03591 A14 A15 A16 A17 A18 1 0.02429 0.01156 0.03510 0.02694 0.01323 A19 A20 A21 A22 A23 1 -0.02060 -0.13900 0.01713 -0.01141 -0.11652 A24 A25 A26 A27 A28 1 -0.03980 -0.02635 -0.07926 -0.06591 0.00990 A29 A30 D1 D2 D3 1 -0.08509 -0.10272 -0.17348 -0.14155 -0.01240 D4 D5 D6 D7 D8 1 0.01953 0.01570 0.04698 -0.01783 0.01345 D9 D10 D11 D12 D13 1 0.16990 -0.01897 0.14059 -0.04828 0.22426 D14 D15 D16 D17 D18 1 0.03164 0.03542 -0.15719 -0.00307 0.02886 D19 D20 D21 D22 D23 1 -0.02601 -0.01804 -0.01228 -0.03617 -0.02821 D24 D25 D26 D27 D28 1 -0.02244 -0.02101 -0.01305 -0.00729 0.03135 D29 D30 D31 D32 D33 1 0.00204 -0.01206 -0.01166 -0.00065 0.00014 D34 D35 D36 D37 D38 1 0.00054 0.01155 -0.00914 -0.00874 0.00227 D39 D40 D41 D42 D43 1 0.04015 0.12394 -0.06867 0.14047 -0.04837 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02071 -0.11921 -0.00167 -0.06335 2 R2 -0.34561 0.44679 -0.00174 0.00227 3 R3 -0.22555 0.22769 0.00011 0.01439 4 R4 -0.19780 0.20844 -0.00001 0.01503 5 R5 0.00950 -0.01700 0.00015 0.01843 6 R6 0.00795 -0.00524 -0.00020 0.02142 7 R7 -0.05782 0.09926 -0.00001 0.02578 8 R8 0.00861 -0.00333 0.00008 0.02814 9 R9 -0.12867 0.12176 -0.00003 0.02897 10 R10 0.01251 -0.08710 -0.00002 0.03593 11 R11 0.00884 -0.00250 -0.00020 0.03933 12 R12 -0.01639 0.08400 -0.00035 0.04071 13 R13 -0.30485 0.37488 -0.00067 0.04734 14 R14 -0.22803 0.17903 -0.00059 0.04778 15 R15 -0.20699 0.20670 0.00006 0.05163 16 R16 0.00643 -0.00867 0.00075 0.05976 17 R17 0.01011 -0.01724 -0.00006 0.06567 18 R18 0.00828 -0.10940 0.00016 0.07247 19 R19 0.00627 -0.01072 0.00038 0.07576 20 R20 0.00930 -0.01614 0.00007 0.07772 21 R21 -0.14693 0.13263 0.00032 0.08263 22 R22 -0.14096 0.10830 0.00013 0.08432 23 R23 -0.27797 0.26388 0.00125 0.08713 24 R24 0.00830 -0.01662 -0.00048 0.09245 25 R25 0.00998 -0.01811 -0.00048 0.10102 26 R26 -0.14166 0.13092 -0.00010 0.15625 27 R27 0.06137 -0.01071 -0.00030 0.15920 28 A1 -0.01269 0.03442 0.00021 0.18542 29 A2 -0.00753 0.00646 -0.00050 0.31471 30 A3 -0.01842 0.01596 0.00032 0.32115 31 A4 0.00569 0.02552 -0.00040 0.33193 32 A5 -0.00322 -0.00025 0.00038 0.34183 33 A6 -0.00649 -0.01972 0.00172 0.34557 34 A7 0.01916 0.01788 0.00089 0.35409 35 A8 -0.01205 -0.01832 0.00098 0.37060 36 A9 -0.01018 0.00537 -0.00176 0.37141 37 A10 -0.00366 0.03531 0.00049 0.37240 38 A11 -0.01690 0.01475 0.00031 0.37325 39 A12 -0.01652 0.01552 -0.00172 0.37724 40 A13 -0.00727 0.03591 0.00176 0.38748 41 A14 -0.02023 0.02429 -0.00112 0.39481 42 A15 -0.01463 0.01156 -0.00020 0.42564 43 A16 -0.00932 0.03510 0.000001000.00000 44 A17 -0.01138 0.02694 0.000001000.00000 45 A18 -0.02464 0.01323 0.000001000.00000 46 A19 0.02639 -0.02060 0.000001000.00000 47 A20 0.08653 -0.13900 0.000001000.00000 48 A21 -0.01626 0.01713 0.000001000.00000 49 A22 0.03172 -0.01141 0.000001000.00000 50 A23 0.06680 -0.11652 0.000001000.00000 51 A24 -0.00404 -0.03980 0.000001000.00000 52 A25 0.04320 -0.02635 0.000001000.00000 53 A26 0.02096 -0.07926 0.000001000.00000 54 A27 0.03324 -0.06591 0.000001000.00000 55 A28 0.00336 0.00990 0.000001000.00000 56 A29 0.04041 -0.08509 0.000001000.00000 57 A30 0.05997 -0.10272 0.000001000.00000 58 D1 0.16103 -0.17348 0.000001000.00000 59 D2 0.13561 -0.14155 0.000001000.00000 60 D3 0.04973 -0.01240 0.000001000.00000 61 D4 0.02431 0.01953 0.000001000.00000 62 D5 0.00405 0.01570 0.000001000.00000 63 D6 -0.01633 0.04698 0.000001000.00000 64 D7 0.02882 -0.01783 0.000001000.00000 65 D8 0.00845 0.01345 0.000001000.00000 66 D9 -0.20524 0.16990 0.000001000.00000 67 D10 -0.09652 -0.01897 0.000001000.00000 68 D11 -0.18445 0.14059 0.000001000.00000 69 D12 -0.07573 -0.04828 0.000001000.00000 70 D13 -0.19023 0.22426 0.000001000.00000 71 D14 -0.06996 0.03164 0.000001000.00000 72 D15 -0.07735 0.03542 0.000001000.00000 73 D16 0.04291 -0.15719 0.000001000.00000 74 D17 0.04490 -0.00307 0.000001000.00000 75 D18 0.01949 0.02886 0.000001000.00000 76 D19 0.01513 -0.02601 0.000001000.00000 77 D20 0.02046 -0.01804 0.000001000.00000 78 D21 -0.00066 -0.01228 0.000001000.00000 79 D22 0.01147 -0.03617 0.000001000.00000 80 D23 0.01681 -0.02821 0.000001000.00000 81 D24 -0.00432 -0.02244 0.000001000.00000 82 D25 0.01131 -0.02101 0.000001000.00000 83 D26 0.01665 -0.01305 0.000001000.00000 84 D27 -0.00447 -0.00729 0.000001000.00000 85 D28 -0.10607 0.03135 0.000001000.00000 86 D29 -0.08528 0.00204 0.000001000.00000 87 D30 0.12232 -0.01206 0.000001000.00000 88 D31 0.13176 -0.01166 0.000001000.00000 89 D32 0.11694 -0.00065 0.000001000.00000 90 D33 0.13386 0.00014 0.000001000.00000 91 D34 0.14329 0.00054 0.000001000.00000 92 D35 0.12847 0.01155 0.000001000.00000 93 D36 0.13030 -0.00914 0.000001000.00000 94 D37 0.13974 -0.00874 0.000001000.00000 95 D38 0.12492 0.00227 0.000001000.00000 96 D39 -0.09007 0.04015 0.000001000.00000 97 D40 -0.13815 0.12394 0.000001000.00000 98 D41 -0.01788 -0.06867 0.000001000.00000 99 D42 -0.14215 0.14047 0.000001000.00000 100 D43 -0.02928 -0.04837 0.000001000.00000 RFO step: Lambda0=4.403316033D-05 Lambda=-1.01914494D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.02766932 RMS(Int)= 0.00067838 Iteration 2 RMS(Cart)= 0.00052290 RMS(Int)= 0.00019730 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61621 -0.00017 0.00000 -0.00539 -0.00523 2.61097 R2 3.95073 -0.00078 0.00000 0.00074 0.00074 3.95147 R3 4.40174 0.00057 0.00000 0.01710 0.01723 4.41897 R4 4.62569 -0.00046 0.00000 -0.03816 -0.03809 4.58759 R5 2.08100 0.00000 0.00000 -0.00042 -0.00045 2.08055 R6 2.07688 -0.00008 0.00000 -0.00044 -0.00044 2.07644 R7 2.64395 -0.00389 0.00000 -0.00831 -0.00807 2.63588 R8 2.08143 -0.00007 0.00000 -0.00044 -0.00044 2.08099 R9 5.08644 0.00007 0.00000 -0.00833 -0.00821 5.07823 R10 2.61250 0.00019 0.00000 -0.00456 -0.00424 2.60826 R11 2.08300 -0.00022 0.00000 -0.00091 -0.00091 2.08209 R12 5.43816 -0.00017 0.00000 -0.09716 -0.09767 5.34049 R13 4.02800 -0.00088 0.00000 -0.01414 -0.01430 4.01370 R14 4.46922 0.00021 0.00000 -0.00999 -0.00955 4.45967 R15 4.59901 -0.00010 0.00000 -0.02070 -0.02053 4.57848 R16 2.08003 -0.00018 0.00000 0.00000 0.00005 2.08008 R17 2.07646 0.00033 0.00000 -0.00083 -0.00090 2.07556 R18 2.61556 0.00065 0.00000 -0.00267 -0.00227 2.61329 R19 2.07706 0.00004 0.00000 0.00027 0.00023 2.07729 R20 2.07897 0.00011 0.00000 -0.00106 -0.00114 2.07783 R21 5.24972 0.00017 0.00000 0.04243 0.04204 5.29176 R22 4.44418 0.00027 0.00000 0.00218 0.00245 4.44663 R23 4.88574 -0.00021 0.00000 -0.01088 -0.01077 4.87497 R24 2.08022 -0.00003 0.00000 -0.00106 -0.00113 2.07910 R25 2.07823 0.00030 0.00000 0.00008 0.00002 2.07825 R26 4.45806 0.00016 0.00000 -0.00989 -0.00969 4.44836 R27 5.70850 -0.00035 0.00000 -0.05678 -0.05743 5.65107 A1 2.11211 -0.00025 0.00000 0.00113 0.00114 2.11325 A2 2.09485 0.00009 0.00000 -0.00010 -0.00003 2.09482 A3 2.00408 -0.00004 0.00000 -0.00065 -0.00073 2.00335 A4 2.11003 0.00004 0.00000 0.00014 0.00019 2.11022 A5 2.08993 -0.00004 0.00000 0.00127 0.00125 2.09118 A6 2.06790 0.00004 0.00000 -0.00081 -0.00086 2.06704 A7 2.11927 0.00039 0.00000 -0.00303 -0.00313 2.11614 A8 2.06248 -0.00005 0.00000 0.00054 0.00056 2.06304 A9 2.08700 -0.00029 0.00000 0.00228 0.00234 2.08933 A10 2.12367 -0.00022 0.00000 -0.00243 -0.00244 2.12123 A11 2.08879 -0.00019 0.00000 0.00341 0.00356 2.09236 A12 2.00089 0.00009 0.00000 -0.00007 -0.00021 2.00068 A13 2.10839 -0.00034 0.00000 -0.00559 -0.00558 2.10281 A14 2.08494 -0.00002 0.00000 0.00516 0.00535 2.09029 A15 2.00938 0.00022 0.00000 0.00228 0.00216 2.01154 A16 2.10102 -0.00015 0.00000 0.00122 0.00127 2.10230 A17 2.08884 -0.00013 0.00000 -0.00104 -0.00103 2.08781 A18 2.00847 0.00011 0.00000 0.00155 0.00157 2.01004 A19 1.71334 0.00022 0.00000 0.00071 0.00041 1.71375 A20 1.56687 0.00046 0.00000 -0.00561 -0.00549 1.56138 A21 1.78532 -0.00019 0.00000 0.00384 0.00404 1.78937 A22 1.76227 0.00001 0.00000 -0.01114 -0.01154 1.75073 A23 1.52300 0.00060 0.00000 0.00779 0.00802 1.53102 A24 1.77144 0.00024 0.00000 0.00147 0.00164 1.77309 A25 1.92885 -0.00043 0.00000 -0.00131 -0.00202 1.92683 A26 1.53702 0.00052 0.00000 0.00129 0.00161 1.53863 A27 1.60687 0.00035 0.00000 -0.00417 -0.00397 1.60289 A28 1.88833 -0.00027 0.00000 0.00885 0.00832 1.89665 A29 1.53670 0.00068 0.00000 0.00907 0.00917 1.54587 A30 1.66042 0.00005 0.00000 -0.02198 -0.02181 1.63860 D1 0.59033 0.00034 0.00000 -0.00691 -0.00675 0.58358 D2 -2.74128 0.00058 0.00000 -0.00334 -0.00329 -2.74457 D3 -2.97074 -0.00024 0.00000 -0.00602 -0.00587 -2.97662 D4 -0.01917 0.00000 0.00000 -0.00244 -0.00241 -0.02158 D5 -0.03725 0.00005 0.00000 0.00412 0.00420 -0.03306 D6 2.92179 0.00032 0.00000 0.00308 0.00295 2.92473 D7 -2.99117 -0.00018 0.00000 0.00037 0.00056 -2.99061 D8 -0.03213 0.00009 0.00000 -0.00067 -0.00069 -0.03282 D9 -0.63693 -0.00029 0.00000 0.01965 0.01937 -0.61757 D10 2.91846 0.00059 0.00000 0.01706 0.01680 2.93526 D11 2.68973 -0.00060 0.00000 0.02090 0.02083 2.71055 D12 -0.03807 0.00028 0.00000 0.01830 0.01826 -0.01981 D13 2.54833 -0.00018 0.00000 0.04361 0.04381 2.59214 D14 -0.14135 0.00022 0.00000 0.03888 0.03882 -0.10254 D15 -0.15272 0.00016 0.00000 0.03822 0.03820 -0.11453 D16 -2.84241 0.00056 0.00000 0.03348 0.03321 -2.80920 D17 -1.06221 -0.00029 0.00000 -0.00093 -0.00072 -1.06294 D18 1.88936 -0.00006 0.00000 0.00264 0.00274 1.89210 D19 1.11850 -0.00043 0.00000 -0.04289 -0.04305 1.07546 D20 -3.04534 -0.00038 0.00000 -0.03686 -0.03684 -3.08219 D21 -1.03810 -0.00021 0.00000 -0.03465 -0.03469 -1.07279 D22 -0.99912 -0.00027 0.00000 -0.04316 -0.04333 -1.04245 D23 1.12022 -0.00023 0.00000 -0.03714 -0.03713 1.08309 D24 3.12747 -0.00006 0.00000 -0.03492 -0.03498 3.09249 D25 -3.01313 -0.00032 0.00000 -0.04153 -0.04165 -3.05479 D26 -0.89379 -0.00027 0.00000 -0.03551 -0.03545 -0.92925 D27 1.11345 -0.00010 0.00000 -0.03329 -0.03330 1.08015 D28 0.99634 0.00037 0.00000 0.02140 0.02115 1.01748 D29 -1.96019 0.00007 0.00000 0.02264 0.02261 -1.93758 D30 -0.67306 -0.00025 0.00000 -0.06021 -0.06002 -0.73308 D31 1.46155 -0.00049 0.00000 -0.06599 -0.06580 1.39576 D32 -2.81302 -0.00026 0.00000 -0.06359 -0.06352 -2.87654 D33 1.45192 -0.00036 0.00000 -0.06186 -0.06170 1.39022 D34 -2.69665 -0.00060 0.00000 -0.06764 -0.06748 -2.76412 D35 -0.68804 -0.00037 0.00000 -0.06524 -0.06520 -0.75324 D36 -2.83115 -0.00014 0.00000 -0.06029 -0.06020 -2.89135 D37 -0.69653 -0.00038 0.00000 -0.06608 -0.06598 -0.76251 D38 1.31207 -0.00015 0.00000 -0.06368 -0.06370 1.24837 D39 -0.25950 0.00063 0.00000 0.05901 0.05906 -0.20044 D40 -1.98195 0.00002 0.00000 0.04162 0.04176 -1.94019 D41 1.61155 0.00043 0.00000 0.03689 0.03677 1.64832 D42 -2.01240 0.00043 0.00000 0.06101 0.06110 -1.95130 D43 1.56973 0.00076 0.00000 0.05561 0.05549 1.62522 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.095265 0.001800 NO RMS Displacement 0.027655 0.001200 NO Predicted change in Energy=-4.448969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311779 1.776571 1.200333 2 6 0 -1.682444 1.810194 1.371075 3 6 0 -2.481556 0.741865 0.964031 4 6 0 -1.936574 -0.364319 0.344032 5 6 0 -0.558452 -0.993923 1.832515 6 6 0 0.093966 0.096764 2.377625 7 1 0 -3.529708 0.716990 1.302711 8 1 0 -2.138217 2.600873 1.987328 9 1 0 1.165844 0.257179 2.188401 10 1 0 -0.292219 0.556495 3.299027 11 1 0 -1.399646 -1.462694 2.362615 12 1 0 -0.031780 -1.644901 1.119891 13 1 0 0.140942 1.267044 0.335707 14 1 0 0.318885 2.548969 1.661890 15 1 0 -1.083473 -0.275723 -0.345879 16 1 0 -2.543267 -1.269715 0.207888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381667 0.000000 3 C 2.415447 1.394845 0.000000 4 C 2.820747 2.418244 1.380234 0.000000 5 C 2.852392 3.056037 2.732316 2.123959 0.000000 6 C 2.091027 2.665449 3.007942 2.910530 1.382893 7 H 3.389434 2.147593 1.101793 2.150901 3.469334 8 H 2.152838 1.101213 2.149635 3.396092 3.929654 9 H 2.338418 3.345538 3.877825 3.662370 2.159887 10 H 2.427650 2.687283 3.206208 3.504825 2.150659 11 H 3.609320 3.431461 2.826065 2.359957 1.099254 12 H 3.433852 3.837378 3.423791 2.422826 1.099540 13 H 1.100977 2.166041 2.747380 2.641493 2.800278 14 H 1.098805 2.153063 3.405158 3.912939 3.653891 15 H 2.682944 2.767263 2.169328 1.100731 2.353053 16 H 3.904400 3.402919 2.149886 1.098341 2.579721 6 7 8 9 10 6 C 0.000000 7 H 3.830292 0.000000 8 H 3.377208 2.440074 0.000000 9 H 1.100210 4.800426 4.055879 0.000000 10 H 1.099761 3.806885 3.050860 1.857156 0.000000 11 H 2.159401 3.226698 4.147156 3.093550 2.486039 12 H 2.152000 4.224625 4.818311 2.488760 3.108474 13 H 2.353973 3.835535 3.114726 2.345789 3.077949 14 H 2.564405 4.277479 2.479104 2.499371 2.650211 15 H 2.990415 3.112459 3.851122 3.430158 3.821520 16 H 3.678317 2.473601 4.279243 4.473403 4.237617 11 12 13 14 15 11 H 0.000000 12 H 1.857046 0.000000 13 H 3.732725 3.020629 0.000000 14 H 4.420159 4.243263 1.853040 0.000000 15 H 2.974022 2.264771 2.084198 3.738533 0.000000 16 H 2.447030 2.698162 3.695465 4.988826 1.850858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288794 -1.402203 0.549966 2 6 0 -1.214241 -0.767790 -0.256306 3 6 0 -1.285761 0.624312 -0.306583 4 6 0 -0.463706 1.412080 0.473604 5 6 0 1.441292 0.743005 -0.185579 6 6 0 1.446864 -0.632703 -0.326253 7 1 0 -1.885819 1.086315 -1.106853 8 1 0 -1.784467 -1.349203 -0.997569 9 1 0 2.037381 -1.260746 0.357350 10 1 0 1.238411 -1.079457 -1.309326 11 1 0 1.325997 1.392954 -1.064574 12 1 0 1.941680 1.205496 0.677383 13 1 0 0.017734 -0.967679 1.514010 14 1 0 -0.137700 -2.487245 0.464954 15 1 0 -0.170068 1.107900 1.489900 16 1 0 -0.397071 2.491460 0.281634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3948898 3.8911749 2.4765414 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.3205420247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.820384 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.447898 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.089515 Diff=-0.358D+00 RMSDP= 0.245D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.043901 Diff=-0.456D-01 RMSDP= 0.258D-03. It= 5 PL= 0.577D-03 DiagD=F ESCF= 3.055797 Diff= 0.119D-01 RMSDP= 0.139D-03. It= 6 PL= 0.253D-03 DiagD=F ESCF= 3.055681 Diff=-0.116D-03 RMSDP= 0.159D-03. It= 7 PL= 0.611D-04 DiagD=F ESCF= 3.055580 Diff=-0.101D-03 RMSDP= 0.437D-04. It= 8 PL= 0.347D-04 DiagD=F ESCF= 3.055608 Diff= 0.275D-04 RMSDP= 0.331D-04. 3-point extrapolation. It= 9 PL= 0.210D-04 DiagD=F ESCF= 3.055602 Diff=-0.541D-05 RMSDP= 0.640D-04. It= 10 PL= 0.690D-04 DiagD=F ESCF= 3.055597 Diff=-0.514D-05 RMSDP= 0.417D-04. It= 11 PL= 0.258D-04 DiagD=F ESCF= 3.055606 Diff= 0.938D-05 RMSDP= 0.315D-04. It= 12 PL= 0.164D-04 DiagD=F ESCF= 3.055601 Diff=-0.490D-05 RMSDP= 0.676D-04. 3-point extrapolation. It= 13 PL= 0.318D-05 DiagD=F ESCF= 3.055587 Diff=-0.143D-04 RMSDP= 0.747D-05. It= 14 PL= 0.263D-05 DiagD=F ESCF= 3.055596 Diff= 0.902D-05 RMSDP= 0.548D-05. It= 15 PL= 0.173D-05 DiagD=F ESCF= 3.055595 Diff=-0.116D-05 RMSDP= 0.118D-04. It= 16 PL= 0.709D-06 DiagD=F ESCF= 3.055595 Diff=-0.436D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.465D-06 DiagD=F ESCF= 3.055595 Diff= 0.246D-06 RMSDP= 0.991D-06. It= 18 PL= 0.448D-06 DiagD=F ESCF= 3.055595 Diff= 0.146D-07 RMSDP= 0.677D-06. It= 19 PL= 0.228D-06 DiagD=F ESCF= 3.055595 Diff=-0.230D-07 RMSDP= 0.514D-06. It= 20 PL= 0.166D-06 DiagD=F ESCF= 3.055595 Diff=-0.130D-08 RMSDP= 0.390D-06. 3-point extrapolation. It= 21 PL= 0.130D-06 DiagD=F ESCF= 3.055595 Diff=-0.761D-09 RMSDP= 0.108D-05. It= 22 PL= 0.544D-06 DiagD=F ESCF= 3.055595 Diff=-0.281D-09 RMSDP= 0.444D-06. It= 23 PL= 0.143D-06 DiagD=F ESCF= 3.055595 Diff= 0.581D-09 RMSDP= 0.335D-06. It= 24 PL= 0.107D-06 DiagD=F ESCF= 3.055595 Diff=-0.553D-09 RMSDP= 0.718D-06. It= 25 PL= 0.463D-07 DiagD=F ESCF= 3.055595 Diff=-0.163D-08 RMSDP= 0.815D-07. Energy= 0.112293241315 NIter= 26. Dipole moment= 0.223971 -0.010942 0.045854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002641236 -0.000539168 0.000701757 2 6 -0.002772452 0.001301909 0.000374072 3 6 -0.002089692 0.001150894 0.001458733 4 6 0.002853189 -0.003255356 -0.000729846 5 6 -0.003012387 -0.001598043 -0.001382666 6 6 0.001316544 0.003008297 -0.000360276 7 1 -0.000488960 -0.000024158 -0.000583607 8 1 0.000038734 0.000592965 -0.000017952 9 1 0.000685160 -0.001034107 0.000125839 10 1 0.000570437 -0.000245321 0.000681250 11 1 0.000199231 0.000054211 0.001011862 12 1 0.000410316 -0.000746508 0.000415908 13 1 0.000363350 0.001087361 -0.000935259 14 1 0.000084808 -0.000010449 0.000323992 15 1 -0.000491072 0.000656947 -0.000658809 16 1 -0.000308442 -0.000399473 -0.000424997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255356 RMS 0.001274511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003146353 RMS 0.000628716 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 --- -0.06309 0.00120 0.01481 0.01502 0.01843 Eigenvalues --- 0.02142 0.02573 0.02814 0.02900 0.03597 Eigenvalues --- 0.03935 0.04075 0.04739 0.04750 0.05169 Eigenvalues --- 0.06004 0.06533 0.07232 0.07549 0.07770 Eigenvalues --- 0.08286 0.08459 0.08704 0.09246 0.10139 Eigenvalues --- 0.15633 0.15918 0.18520 0.31441 0.32200 Eigenvalues --- 0.33282 0.34215 0.34572 0.35408 0.37074 Eigenvalues --- 0.37222 0.37285 0.37401 0.37704 0.38735 Eigenvalues --- 0.39397 0.426431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11923 0.44753 0.22595 0.21492 -0.01712 R6 R7 R8 R9 R10 1 -0.00518 0.09983 -0.00327 0.12260 -0.08578 R11 R12 R13 R14 R15 1 -0.00239 0.10365 0.37726 0.18054 0.21089 R16 R17 R18 R19 R20 1 -0.00833 -0.01704 -0.10892 -0.01038 -0.01596 R21 R22 R23 R24 R25 1 0.12518 0.10828 0.26607 -0.01645 -0.01801 R26 R27 A1 A2 A3 1 0.13354 -0.00013 0.03288 0.00759 0.01615 A4 A5 A6 A7 A8 1 0.02414 0.00021 -0.01895 0.01920 -0.01871 A9 A10 A11 A12 A13 1 0.00468 0.03621 0.01293 0.01587 0.03722 A14 A15 A16 A17 A18 1 0.02244 0.01112 0.03553 0.02593 0.01251 A19 A20 A21 A22 A23 1 -0.02126 -0.13753 0.01646 -0.00935 -0.11814 A24 A25 A26 A27 A28 1 -0.03987 -0.02689 -0.07964 -0.06462 0.00826 A29 A30 D1 D2 D3 1 -0.08696 -0.09803 -0.17268 -0.14092 -0.01164 D4 D5 D6 D7 D8 1 0.02012 0.01451 0.04695 -0.01875 0.01369 D9 D10 D11 D12 D13 1 0.16679 -0.02193 0.13626 -0.05246 0.21636 D14 D15 D16 D17 D18 1 0.02502 0.02780 -0.16354 -0.00315 0.02861 D19 D20 D21 D22 D23 1 -0.02093 -0.01462 -0.00801 -0.03022 -0.02391 D24 D25 D26 D27 D28 1 -0.01730 -0.01522 -0.00891 -0.00230 0.02790 D29 D30 D31 D32 D33 1 -0.00264 -0.00327 -0.00144 0.00938 0.01065 D34 D35 D36 D37 D38 1 0.01248 0.02330 0.00035 0.00218 0.01301 D39 D40 D41 D42 D43 1 0.02951 0.11635 -0.07499 0.12952 -0.05904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02054 -0.11923 -0.00180 -0.06309 2 R2 -0.35542 0.44753 -0.00127 0.00120 3 R3 -0.23019 0.22595 0.00045 0.01481 4 R4 -0.20991 0.21492 -0.00002 0.01502 5 R5 0.01006 -0.01712 0.00017 0.01843 6 R6 0.00838 -0.00518 -0.00015 0.02142 7 R7 -0.06160 0.09983 -0.00008 0.02573 8 R8 0.00908 -0.00327 -0.00012 0.02814 9 R9 -0.13594 0.12260 -0.00002 0.02900 10 R10 0.01088 -0.08578 -0.00006 0.03597 11 R11 0.00925 -0.00239 -0.00030 0.03935 12 R12 -0.03612 0.10365 -0.00039 0.04075 13 R13 -0.31461 0.37726 0.00098 0.04739 14 R14 -0.23601 0.18054 -0.00017 0.04750 15 R15 -0.21749 0.21089 0.00019 0.05169 16 R16 0.00739 -0.00833 0.00066 0.06004 17 R17 0.01061 -0.01704 0.00006 0.06533 18 R18 0.00750 -0.10892 -0.00014 0.07232 19 R19 0.00720 -0.01038 0.00018 0.07549 20 R20 0.01021 -0.01596 0.00004 0.07770 21 R21 -0.14455 0.12518 0.00039 0.08286 22 R22 -0.14489 0.10828 -0.00020 0.08459 23 R23 -0.28748 0.26607 0.00080 0.08704 24 R24 0.00859 -0.01645 -0.00056 0.09246 25 R25 0.01080 -0.01801 0.00000 0.10139 26 R26 -0.14779 0.13354 0.00004 0.15633 27 R27 0.05273 -0.00013 -0.00048 0.15918 28 A1 -0.01178 0.03288 0.00040 0.18520 29 A2 -0.00814 0.00759 -0.00012 0.31441 30 A3 -0.01909 0.01615 0.00103 0.32200 31 A4 0.00662 0.02414 -0.00069 0.33282 32 A5 -0.00348 0.00021 -0.00034 0.34215 33 A6 -0.00725 -0.01895 0.00247 0.34572 34 A7 0.01805 0.01920 -0.00033 0.35408 35 A8 -0.01179 -0.01871 -0.00055 0.37074 36 A9 -0.00957 0.00468 0.00092 0.37222 37 A10 -0.00389 0.03621 0.00153 0.37285 38 A11 -0.01613 0.01293 0.00298 0.37401 39 A12 -0.01725 0.01587 0.00126 0.37704 40 A13 -0.00778 0.03722 -0.00133 0.38735 41 A14 -0.01973 0.02244 0.00050 0.39397 42 A15 -0.01478 0.01112 0.00270 0.42643 43 A16 -0.01017 0.03553 0.000001000.00000 44 A17 -0.01054 0.02593 0.000001000.00000 45 A18 -0.02494 0.01251 0.000001000.00000 46 A19 0.02703 -0.02126 0.000001000.00000 47 A20 0.08752 -0.13753 0.000001000.00000 48 A21 -0.01664 0.01646 0.000001000.00000 49 A22 0.03102 -0.00935 0.000001000.00000 50 A23 0.06932 -0.11814 0.000001000.00000 51 A24 -0.00467 -0.03987 0.000001000.00000 52 A25 0.04588 -0.02689 0.000001000.00000 53 A26 0.02102 -0.07964 0.000001000.00000 54 A27 0.03184 -0.06462 0.000001000.00000 55 A28 0.00555 0.00826 0.000001000.00000 56 A29 0.04283 -0.08696 0.000001000.00000 57 A30 0.05690 -0.09803 0.000001000.00000 58 D1 0.16241 -0.17268 0.000001000.00000 59 D2 0.13585 -0.14092 0.000001000.00000 60 D3 0.04956 -0.01164 0.000001000.00000 61 D4 0.02300 0.02012 0.000001000.00000 62 D5 0.00374 0.01451 0.000001000.00000 63 D6 -0.01788 0.04695 0.000001000.00000 64 D7 0.02957 -0.01875 0.000001000.00000 65 D8 0.00795 0.01369 0.000001000.00000 66 D9 -0.20291 0.16679 0.000001000.00000 67 D10 -0.09273 -0.02193 0.000001000.00000 68 D11 -0.18080 0.13626 0.000001000.00000 69 D12 -0.07063 -0.05246 0.000001000.00000 70 D13 -0.18513 0.21636 0.000001000.00000 71 D14 -0.06273 0.02502 0.000001000.00000 72 D15 -0.07045 0.02780 0.000001000.00000 73 D16 0.05195 -0.16354 0.000001000.00000 74 D17 0.04448 -0.00315 0.000001000.00000 75 D18 0.01792 0.02861 0.000001000.00000 76 D19 0.01072 -0.02093 0.000001000.00000 77 D20 0.01719 -0.01462 0.000001000.00000 78 D21 -0.00485 -0.00801 0.000001000.00000 79 D22 0.00633 -0.03022 0.000001000.00000 80 D23 0.01281 -0.02391 0.000001000.00000 81 D24 -0.00923 -0.01730 0.000001000.00000 82 D25 0.00643 -0.01522 0.000001000.00000 83 D26 0.01291 -0.00891 0.000001000.00000 84 D27 -0.00913 -0.00230 0.000001000.00000 85 D28 -0.10156 0.02790 0.000001000.00000 86 D29 -0.07945 -0.00264 0.000001000.00000 87 D30 0.11242 -0.00327 0.000001000.00000 88 D31 0.12168 -0.00144 0.000001000.00000 89 D32 0.10667 0.00938 0.000001000.00000 90 D33 0.12360 0.01065 0.000001000.00000 91 D34 0.13287 0.01248 0.000001000.00000 92 D35 0.11785 0.02330 0.000001000.00000 93 D36 0.12011 0.00035 0.000001000.00000 94 D37 0.12938 0.00218 0.000001000.00000 95 D38 0.11436 0.01301 0.000001000.00000 96 D39 -0.07959 0.02951 0.000001000.00000 97 D40 -0.13191 0.11635 0.000001000.00000 98 D41 -0.00951 -0.07499 0.000001000.00000 99 D42 -0.13282 0.12952 0.000001000.00000 100 D43 -0.01813 -0.05904 0.000001000.00000 RFO step: Lambda0=5.141013998D-05 Lambda=-9.08779040D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.02826801 RMS(Int)= 0.00069206 Iteration 2 RMS(Cart)= 0.00056195 RMS(Int)= 0.00020907 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61097 0.00313 0.00000 0.00505 0.00533 2.61630 R2 3.95147 -0.00064 0.00000 0.00818 0.00815 3.95962 R3 4.41897 0.00039 0.00000 0.02255 0.02278 4.44175 R4 4.58759 -0.00058 0.00000 -0.03474 -0.03470 4.55290 R5 2.08055 0.00029 0.00000 0.00012 0.00009 2.08063 R6 2.07644 0.00018 0.00000 0.00049 0.00049 2.07693 R7 2.63588 0.00175 0.00000 0.01080 0.01107 2.64694 R8 2.08099 0.00040 0.00000 0.00119 0.00119 2.08219 R9 5.07823 0.00072 0.00000 0.01490 0.01490 5.09313 R10 2.60826 0.00315 0.00000 0.00489 0.00509 2.61335 R11 2.08209 0.00029 0.00000 0.00103 0.00103 2.08311 R12 5.34049 0.00058 0.00000 -0.07827 -0.07864 5.26184 R13 4.01370 -0.00079 0.00000 -0.01036 -0.01053 4.00317 R14 4.45967 -0.00017 0.00000 -0.00279 -0.00233 4.45735 R15 4.57848 -0.00014 0.00000 -0.01991 -0.01982 4.55866 R16 2.08008 -0.00003 0.00000 0.00073 0.00078 2.08085 R17 2.07556 0.00048 0.00000 0.00054 0.00048 2.07604 R18 2.61329 0.00191 0.00000 0.00214 0.00253 2.61582 R19 2.07729 0.00022 0.00000 0.00075 0.00064 2.07793 R20 2.07783 0.00044 0.00000 0.00016 0.00011 2.07794 R21 5.29176 0.00133 0.00000 0.06442 0.06394 5.35570 R22 4.44663 -0.00032 0.00000 0.00105 0.00128 4.44791 R23 4.87497 0.00012 0.00000 -0.00796 -0.00786 4.86711 R24 2.07910 0.00032 0.00000 -0.00004 -0.00014 2.07895 R25 2.07825 0.00040 0.00000 0.00029 0.00027 2.07852 R26 4.44836 -0.00024 0.00000 -0.00612 -0.00588 4.44249 R27 5.65107 0.00098 0.00000 -0.04560 -0.04620 5.60486 A1 2.11325 -0.00016 0.00000 0.00220 0.00229 2.11553 A2 2.09482 0.00011 0.00000 0.00026 0.00030 2.09512 A3 2.00335 0.00003 0.00000 -0.00088 -0.00099 2.00235 A4 2.11022 -0.00055 0.00000 0.00193 0.00208 2.11230 A5 2.09118 0.00002 0.00000 -0.00204 -0.00212 2.08907 A6 2.06704 0.00053 0.00000 -0.00075 -0.00086 2.06618 A7 2.11614 -0.00001 0.00000 -0.00020 -0.00032 2.11582 A8 2.06304 0.00033 0.00000 0.00004 0.00005 2.06309 A9 2.08933 -0.00030 0.00000 -0.00071 -0.00065 2.08869 A10 2.12123 -0.00005 0.00000 -0.00058 -0.00066 2.12058 A11 2.09236 -0.00023 0.00000 0.00344 0.00362 2.09597 A12 2.00068 0.00017 0.00000 -0.00106 -0.00119 1.99949 A13 2.10281 -0.00015 0.00000 -0.00406 -0.00407 2.09874 A14 2.09029 -0.00040 0.00000 0.00373 0.00396 2.09425 A15 2.01154 0.00026 0.00000 0.00070 0.00060 2.01214 A16 2.10230 -0.00045 0.00000 0.00001 0.00004 2.10234 A17 2.08781 0.00001 0.00000 0.00042 0.00050 2.08831 A18 2.01004 0.00017 0.00000 0.00065 0.00063 2.01068 A19 1.71375 -0.00003 0.00000 0.00253 0.00206 1.71582 A20 1.56138 0.00010 0.00000 -0.00726 -0.00709 1.55429 A21 1.78937 -0.00003 0.00000 0.00054 0.00082 1.79019 A22 1.75073 -0.00021 0.00000 -0.01018 -0.01052 1.74021 A23 1.53102 0.00021 0.00000 0.00527 0.00547 1.53649 A24 1.77309 0.00033 0.00000 0.00068 0.00085 1.77394 A25 1.92683 0.00034 0.00000 0.00165 0.00092 1.92775 A26 1.53863 0.00023 0.00000 0.00324 0.00359 1.54223 A27 1.60289 0.00019 0.00000 -0.00591 -0.00576 1.59714 A28 1.89665 0.00035 0.00000 0.01222 0.01160 1.90825 A29 1.54587 0.00044 0.00000 0.00826 0.00843 1.55431 A30 1.63860 -0.00012 0.00000 -0.02362 -0.02344 1.61516 D1 0.58358 0.00022 0.00000 0.00092 0.00112 0.58470 D2 -2.74457 0.00030 0.00000 -0.00448 -0.00446 -2.74903 D3 -2.97662 0.00017 0.00000 0.00511 0.00532 -2.97130 D4 -0.02158 0.00025 0.00000 -0.00030 -0.00025 -0.02184 D5 -0.03306 0.00009 0.00000 0.00589 0.00589 -0.02717 D6 2.92473 0.00020 0.00000 0.00041 0.00022 2.92495 D7 -2.99061 0.00006 0.00000 0.01136 0.01153 -2.97909 D8 -0.03282 0.00017 0.00000 0.00588 0.00586 -0.02696 D9 -0.61757 -0.00021 0.00000 0.01303 0.01275 -0.60481 D10 2.93526 0.00007 0.00000 0.00814 0.00790 2.94316 D11 2.71055 -0.00039 0.00000 0.01851 0.01843 2.72898 D12 -0.01981 -0.00011 0.00000 0.01362 0.01358 -0.00623 D13 2.59214 -0.00065 0.00000 0.04058 0.04086 2.63300 D14 -0.10254 0.00002 0.00000 0.03768 0.03771 -0.06483 D15 -0.11453 0.00006 0.00000 0.03941 0.03944 -0.07508 D16 -2.80920 0.00073 0.00000 0.03651 0.03629 -2.77291 D17 -1.06294 0.00015 0.00000 0.00753 0.00780 -1.05514 D18 1.89210 0.00023 0.00000 0.00213 0.00222 1.89432 D19 1.07546 -0.00006 0.00000 -0.05228 -0.05236 1.02309 D20 -3.08219 -0.00031 0.00000 -0.04691 -0.04680 -3.12899 D21 -1.07279 -0.00012 0.00000 -0.04584 -0.04581 -1.11859 D22 -1.04245 0.00009 0.00000 -0.05352 -0.05368 -1.09614 D23 1.08309 -0.00017 0.00000 -0.04815 -0.04812 1.03497 D24 3.09249 0.00003 0.00000 -0.04708 -0.04713 3.04536 D25 -3.05479 0.00004 0.00000 -0.05091 -0.05104 -3.10582 D26 -0.92925 -0.00022 0.00000 -0.04554 -0.04547 -0.97472 D27 1.08015 -0.00002 0.00000 -0.04448 -0.04448 1.03567 D28 1.01748 -0.00010 0.00000 0.01281 0.01255 1.03004 D29 -1.93758 -0.00028 0.00000 0.01830 0.01823 -1.91935 D30 -0.73308 -0.00058 0.00000 -0.05696 -0.05670 -0.78978 D31 1.39576 -0.00059 0.00000 -0.05968 -0.05943 1.33633 D32 -2.87654 -0.00033 0.00000 -0.05879 -0.05865 -2.93519 D33 1.39022 -0.00061 0.00000 -0.05722 -0.05704 1.33318 D34 -2.76412 -0.00061 0.00000 -0.05994 -0.05977 -2.82389 D35 -0.75324 -0.00035 0.00000 -0.05906 -0.05900 -0.81223 D36 -2.89135 -0.00037 0.00000 -0.05717 -0.05707 -2.94842 D37 -0.76251 -0.00038 0.00000 -0.05989 -0.05979 -0.82230 D38 1.24837 -0.00012 0.00000 -0.05901 -0.05902 1.18936 D39 -0.20044 0.00037 0.00000 0.06203 0.06219 -0.13825 D40 -1.94019 -0.00020 0.00000 0.04378 0.04401 -1.89618 D41 1.64832 0.00046 0.00000 0.04089 0.04086 1.68918 D42 -1.95130 -0.00007 0.00000 0.05882 0.05904 -1.89226 D43 1.62522 0.00063 0.00000 0.05766 0.05762 1.68285 Item Value Threshold Converged? Maximum Force 0.003146 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.095898 0.001800 NO RMS Displacement 0.028215 0.001200 NO Predicted change in Energy=-3.582743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315522 1.791271 1.208988 2 6 0 -1.689640 1.808404 1.377246 3 6 0 -2.481869 0.732248 0.957449 4 6 0 -1.923739 -0.368209 0.332975 5 6 0 -0.578584 -0.993117 1.845462 6 6 0 0.109282 0.092480 2.359680 7 1 0 -3.530783 0.694844 1.294385 8 1 0 -2.153024 2.586402 2.004985 9 1 0 1.177754 0.231644 2.137654 10 1 0 -0.242991 0.571128 3.285201 11 1 0 -1.436034 -1.414108 2.390115 12 1 0 -0.076247 -1.684551 1.153586 13 1 0 0.146856 1.296460 0.340874 14 1 0 0.306562 2.563209 1.683395 15 1 0 -1.059427 -0.269766 -0.342143 16 1 0 -2.522075 -1.276668 0.179338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384487 0.000000 3 C 2.424430 1.400703 0.000000 4 C 2.831451 2.425478 1.382925 0.000000 5 C 2.868295 3.049949 2.718078 2.118388 0.000000 6 C 2.095338 2.673142 3.014900 2.907394 1.384232 7 H 3.398139 2.153297 1.102336 2.153365 3.445051 8 H 2.154590 1.101845 2.154845 3.402633 3.913727 9 H 2.350474 3.359514 3.877670 3.638124 2.161050 10 H 2.409289 2.695169 3.233723 3.524614 2.152286 11 H 3.595145 3.387448 2.784448 2.358726 1.099591 12 H 3.484489 3.854062 3.415612 2.412340 1.099598 13 H 1.101023 2.169993 2.758387 2.656794 2.834116 14 H 1.099062 2.155987 3.413907 3.923147 3.668405 15 H 2.684637 2.769883 2.171707 1.101141 2.353733 16 H 3.916798 3.412565 2.154720 1.098594 2.575564 6 7 8 9 10 6 C 0.000000 7 H 3.840282 0.000000 8 H 3.385777 2.445642 0.000000 9 H 1.100133 4.805827 4.081245 0.000000 10 H 1.099905 3.845547 3.057533 1.857587 0.000000 11 H 2.158410 3.168009 4.082460 3.099052 2.483081 12 H 2.155672 4.197042 4.824823 2.492531 3.108002 13 H 2.350863 3.846577 3.118118 2.329163 3.057311 14 H 2.569198 4.285712 2.480629 2.530122 2.614608 15 H 2.965965 3.117098 3.855212 3.377244 3.811993 16 H 3.681371 2.479452 4.288647 4.449577 4.272582 11 12 13 14 15 11 H 0.000000 12 H 1.857731 0.000000 13 H 3.748615 3.097854 0.000000 14 H 4.399448 4.297755 1.852705 0.000000 15 H 2.986065 2.281548 2.091578 3.740919 0.000000 16 H 2.466964 2.664132 3.710833 5.000802 1.850711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318201 -1.410748 0.540367 2 6 0 -1.227449 -0.746476 -0.265123 3 6 0 -1.272620 0.653041 -0.300894 4 6 0 -0.434043 1.417870 0.489237 5 6 0 1.442887 0.726012 -0.207924 6 6 0 1.443827 -0.654827 -0.304784 7 1 0 -1.859450 1.135136 -1.099869 8 1 0 -1.800322 -1.308490 -1.020120 9 1 0 2.023732 -1.263212 0.405056 10 1 0 1.241501 -1.132410 -1.274716 11 1 0 1.301645 1.344220 -1.106240 12 1 0 1.966308 1.219021 0.623996 13 1 0 -0.008020 -0.996753 1.512297 14 1 0 -0.184881 -2.497044 0.439747 15 1 0 -0.137318 1.090775 1.497936 16 1 0 -0.349600 2.499528 0.316631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3667705 3.8982518 2.4710523 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1882874827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.832699 Diff= 0.450D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.442735 Diff=-0.539D+01 RMSDP= 0.586D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.082495 Diff=-0.360D+00 RMSDP= 0.247D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.036529 Diff=-0.460D-01 RMSDP= 0.263D-03. It= 5 PL= 0.571D-03 DiagD=F ESCF= 3.048511 Diff= 0.120D-01 RMSDP= 0.144D-03. It= 6 PL= 0.250D-03 DiagD=F ESCF= 3.048388 Diff=-0.123D-03 RMSDP= 0.167D-03. It= 7 PL= 0.649D-04 DiagD=F ESCF= 3.048277 Diff=-0.111D-03 RMSDP= 0.467D-04. It= 8 PL= 0.370D-04 DiagD=F ESCF= 3.048307 Diff= 0.296D-04 RMSDP= 0.353D-04. 3-point extrapolation. It= 9 PL= 0.225D-04 DiagD=F ESCF= 3.048300 Diff=-0.618D-05 RMSDP= 0.693D-04. It= 10 PL= 0.742D-04 DiagD=F ESCF= 3.048295 Diff=-0.564D-05 RMSDP= 0.443D-04. It= 11 PL= 0.275D-04 DiagD=F ESCF= 3.048305 Diff= 0.103D-04 RMSDP= 0.335D-04. It= 12 PL= 0.175D-04 DiagD=F ESCF= 3.048300 Diff=-0.554D-05 RMSDP= 0.727D-04. 3-point extrapolation. It= 13 PL= 0.302D-05 DiagD=F ESCF= 3.048283 Diff=-0.165D-04 RMSDP= 0.779D-05. It= 14 PL= 0.252D-05 DiagD=F ESCF= 3.048294 Diff= 0.105D-04 RMSDP= 0.573D-05. It= 15 PL= 0.169D-05 DiagD=F ESCF= 3.048292 Diff=-0.130D-05 RMSDP= 0.125D-04. It= 16 PL= 0.722D-06 DiagD=F ESCF= 3.048292 Diff=-0.488D-06 RMSDP= 0.132D-05. 4-point extrapolation. It= 17 PL= 0.472D-06 DiagD=F ESCF= 3.048292 Diff= 0.279D-06 RMSDP= 0.101D-05. It= 18 PL= 0.439D-06 DiagD=F ESCF= 3.048292 Diff= 0.165D-07 RMSDP= 0.696D-06. It= 19 PL= 0.218D-06 DiagD=F ESCF= 3.048292 Diff=-0.252D-07 RMSDP= 0.528D-06. It= 20 PL= 0.171D-06 DiagD=F ESCF= 3.048292 Diff=-0.138D-08 RMSDP= 0.401D-06. 3-point extrapolation. It= 21 PL= 0.125D-06 DiagD=F ESCF= 3.048292 Diff=-0.798D-09 RMSDP= 0.108D-05. It= 22 PL= 0.513D-06 DiagD=F ESCF= 3.048292 Diff=-0.313D-09 RMSDP= 0.459D-06. It= 23 PL= 0.150D-06 DiagD=F ESCF= 3.048292 Diff= 0.643D-09 RMSDP= 0.347D-06. It= 24 PL= 0.108D-06 DiagD=F ESCF= 3.048292 Diff=-0.593D-09 RMSDP= 0.740D-06. It= 25 PL= 0.437D-07 DiagD=F ESCF= 3.048292 Diff=-0.172D-08 RMSDP= 0.852D-07. Energy= 0.112024863500 NIter= 26. Dipole moment= 0.223281 -0.007785 0.045453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001677936 -0.001201176 0.000389997 2 6 -0.002338655 -0.003754503 -0.001551723 3 6 0.002838171 0.003288327 0.001852382 4 6 0.002015659 0.000378876 0.000805056 5 6 -0.002145343 -0.000254694 -0.000597028 6 6 0.000375942 0.001739704 -0.000426332 7 1 0.000188691 0.000289464 -0.000941880 8 1 0.000104604 0.000088924 -0.000623973 9 1 0.000498100 -0.001146100 0.000159289 10 1 0.000612173 -0.000556134 0.000725784 11 1 0.000660388 -0.000329528 0.001209204 12 1 0.000458348 -0.000378144 0.000401086 13 1 -0.000145663 0.001187569 -0.000955243 14 1 -0.000242239 -0.000229602 0.000273852 15 1 -0.000818045 0.000815309 -0.000593428 16 1 -0.000384195 0.000061709 -0.000127041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754503 RMS 0.001233465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005099017 RMS 0.000642170 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 --- -0.06290 0.00021 0.01490 0.01504 0.01847 Eigenvalues --- 0.02150 0.02567 0.02815 0.02899 0.03600 Eigenvalues --- 0.03933 0.04077 0.04703 0.04746 0.05168 Eigenvalues --- 0.06019 0.06493 0.07215 0.07535 0.07772 Eigenvalues --- 0.08305 0.08492 0.08711 0.09246 0.10181 Eigenvalues --- 0.15611 0.15905 0.18504 0.31421 0.32275 Eigenvalues --- 0.33410 0.34233 0.34552 0.35431 0.37091 Eigenvalues --- 0.37227 0.37295 0.37486 0.37741 0.38790 Eigenvalues --- 0.39326 0.427191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12021 0.44761 0.22512 0.21792 -0.01735 R6 R7 R8 R9 R10 1 -0.00522 0.09884 -0.00337 0.12010 -0.08538 R11 R12 R13 R14 R15 1 -0.00249 0.11251 0.37805 0.18068 0.21292 R16 R17 R18 R19 R20 1 -0.00799 -0.01702 -0.10899 -0.01012 -0.01595 R21 R22 R23 R24 R25 1 0.11911 0.10845 0.26685 -0.01645 -0.01797 R26 R27 A1 A2 A3 1 0.13507 0.00380 0.03113 0.00873 0.01595 A4 A5 A6 A7 A8 1 0.02291 0.00089 -0.01820 0.02049 -0.01919 A9 A10 A11 A12 A13 1 0.00424 0.03668 0.01139 0.01594 0.03816 A14 A15 A16 A17 A18 1 0.02149 0.01108 0.03647 0.02473 0.01192 A19 A20 A21 A22 A23 1 -0.02198 -0.13621 0.01628 -0.00834 -0.11874 A24 A25 A26 A27 A28 1 -0.03979 -0.02785 -0.08006 -0.06357 0.00703 A29 A30 D1 D2 D3 1 -0.08796 -0.09498 -0.17296 -0.14092 -0.01215 D4 D5 D6 D7 D8 1 0.01988 0.01322 0.04686 -0.02038 0.01327 D9 D10 D11 D12 D13 1 0.16605 -0.02265 0.13439 -0.05432 0.21263 D14 D15 D16 D17 D18 1 0.02217 0.02360 -0.16687 -0.00394 0.02809 D19 D20 D21 D22 D23 1 -0.01944 -0.01421 -0.00617 -0.02750 -0.02228 D24 D25 D26 D27 D28 1 -0.01423 -0.01281 -0.00759 0.00046 0.02708 D29 D30 D31 D32 D33 1 -0.00459 -0.00025 0.00195 0.01301 0.01515 D34 D35 D36 D37 D38 1 0.01735 0.02841 0.00414 0.00634 0.01740 D39 D40 D41 D42 D43 1 0.02395 0.11223 -0.07823 0.12435 -0.06469 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02192 -0.12021 -0.00139 -0.06290 2 R2 -0.36327 0.44761 -0.00100 0.00021 3 R3 -0.23302 0.22512 0.00034 0.01490 4 R4 -0.22189 0.21792 -0.00008 0.01504 5 R5 0.01063 -0.01735 0.00028 0.01847 6 R6 0.00890 -0.00522 -0.00042 0.02150 7 R7 -0.06254 0.09884 -0.00010 0.02567 8 R8 0.00975 -0.00337 -0.00018 0.02815 9 R9 -0.13872 0.12010 0.00001 0.02899 10 R10 0.01062 -0.08538 -0.00013 0.03600 11 R11 0.00990 -0.00249 -0.00018 0.03933 12 R12 -0.05414 0.11251 -0.00072 0.04077 13 R13 -0.32347 0.37805 -0.00076 0.04703 14 R14 -0.24234 0.18068 0.00052 0.04746 15 R15 -0.22769 0.21292 0.00035 0.05168 16 R16 0.00845 -0.00799 0.00088 0.06019 17 R17 0.01122 -0.01702 -0.00030 0.06493 18 R18 0.00763 -0.10899 0.00015 0.07215 19 R19 0.00815 -0.01012 0.00080 0.07535 20 R20 0.01122 -0.01595 0.00012 0.07772 21 R21 -0.13734 0.11911 0.00032 0.08305 22 R22 -0.14852 0.10845 -0.00010 0.08492 23 R23 -0.29607 0.26685 0.00145 0.08711 24 R24 0.00893 -0.01645 -0.00083 0.09246 25 R25 0.01164 -0.01797 -0.00111 0.10181 26 R26 -0.15332 0.13507 -0.00015 0.15611 27 R27 0.04489 0.00380 -0.00034 0.15905 28 A1 -0.01058 0.03113 0.00011 0.18504 29 A2 -0.00870 0.00873 -0.00064 0.31421 30 A3 -0.01951 0.01595 0.00042 0.32275 31 A4 0.00742 0.02291 -0.00053 0.33410 32 A5 -0.00410 0.00089 -0.00077 0.34233 33 A6 -0.00794 -0.01820 0.00122 0.34552 34 A7 0.01682 0.02049 0.00086 0.35431 35 A8 -0.01134 -0.01919 0.00120 0.37091 36 A9 -0.00923 0.00424 -0.00040 0.37227 37 A10 -0.00380 0.03668 -0.00088 0.37295 38 A11 -0.01516 0.01139 -0.00159 0.37486 39 A12 -0.01802 0.01594 -0.00320 0.37741 40 A13 -0.00841 0.03816 0.00257 0.38790 41 A14 -0.01938 0.02149 -0.00199 0.39326 42 A15 -0.01521 0.01108 -0.00107 0.42719 43 A16 -0.01141 0.03647 0.000001000.00000 44 A17 -0.00956 0.02473 0.000001000.00000 45 A18 -0.02513 0.01192 0.000001000.00000 46 A19 0.02782 -0.02198 0.000001000.00000 47 A20 0.08782 -0.13621 0.000001000.00000 48 A21 -0.01720 0.01628 0.000001000.00000 49 A22 0.03003 -0.00834 0.000001000.00000 50 A23 0.07144 -0.11874 0.000001000.00000 51 A24 -0.00528 -0.03979 0.000001000.00000 52 A25 0.04879 -0.02785 0.000001000.00000 53 A26 0.02159 -0.08006 0.000001000.00000 54 A27 0.03008 -0.06357 0.000001000.00000 55 A28 0.00843 0.00703 0.000001000.00000 56 A29 0.04531 -0.08796 0.000001000.00000 57 A30 0.05296 -0.09498 0.000001000.00000 58 D1 0.16496 -0.17296 0.000001000.00000 59 D2 0.13598 -0.14092 0.000001000.00000 60 D3 0.05120 -0.01215 0.000001000.00000 61 D4 0.02222 0.01988 0.000001000.00000 62 D5 0.00412 0.01322 0.000001000.00000 63 D6 -0.01955 0.04686 0.000001000.00000 64 D7 0.03234 -0.02038 0.000001000.00000 65 D8 0.00867 0.01327 0.000001000.00000 66 D9 -0.20156 0.16605 0.000001000.00000 67 D10 -0.09048 -0.02265 0.000001000.00000 68 D11 -0.17738 0.13439 0.000001000.00000 69 D12 -0.06630 -0.05432 0.000001000.00000 70 D13 -0.17983 0.21263 0.000001000.00000 71 D14 -0.05534 0.02217 0.000001000.00000 72 D15 -0.06285 0.02360 0.000001000.00000 73 D16 0.06163 -0.16687 0.000001000.00000 74 D17 0.04577 -0.00394 0.000001000.00000 75 D18 0.01680 0.02809 0.000001000.00000 76 D19 0.00409 -0.01944 0.000001000.00000 77 D20 0.01177 -0.01421 0.000001000.00000 78 D21 -0.01137 -0.00617 0.000001000.00000 79 D22 -0.00128 -0.02750 0.000001000.00000 80 D23 0.00640 -0.02228 0.000001000.00000 81 D24 -0.01674 -0.01423 0.000001000.00000 82 D25 -0.00068 -0.01281 0.000001000.00000 83 D26 0.00700 -0.00759 0.000001000.00000 84 D27 -0.01614 0.00046 0.000001000.00000 85 D28 -0.09846 0.02708 0.000001000.00000 86 D29 -0.07428 -0.00459 0.000001000.00000 87 D30 0.10235 -0.00025 0.000001000.00000 88 D31 0.11196 0.00195 0.000001000.00000 89 D32 0.09650 0.01301 0.000001000.00000 90 D33 0.11329 0.01515 0.000001000.00000 91 D34 0.12290 0.01735 0.000001000.00000 92 D35 0.10744 0.02841 0.000001000.00000 93 D36 0.10963 0.00414 0.000001000.00000 94 D37 0.11924 0.00634 0.000001000.00000 95 D38 0.10378 0.01740 0.000001000.00000 96 D39 -0.06755 0.02395 0.000001000.00000 97 D40 -0.12450 0.11223 0.000001000.00000 98 D41 -0.00001 -0.07823 0.000001000.00000 99 D42 -0.12288 0.12435 0.000001000.00000 100 D43 -0.00591 -0.06469 0.000001000.00000 RFO step: Lambda0=3.051142230D-05 Lambda=-1.02259446D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.02853495 RMS(Int)= 0.00070013 Iteration 2 RMS(Cart)= 0.00056492 RMS(Int)= 0.00020959 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61630 -0.00110 0.00000 -0.00761 -0.00746 2.60884 R2 3.95962 -0.00074 0.00000 0.00754 0.00748 3.96709 R3 4.44175 0.00072 0.00000 0.02734 0.02749 4.46924 R4 4.55290 -0.00006 0.00000 -0.02859 -0.02837 4.52453 R5 2.08063 -0.00010 0.00000 -0.00070 -0.00071 2.07992 R6 2.07693 -0.00018 0.00000 -0.00050 -0.00050 2.07643 R7 2.64694 -0.00510 0.00000 -0.01237 -0.01209 2.63486 R8 2.08219 -0.00034 0.00000 -0.00070 -0.00070 2.08148 R9 5.09313 0.00051 0.00000 0.02550 0.02547 5.11860 R10 2.61335 -0.00071 0.00000 -0.00531 -0.00500 2.60835 R11 2.08311 -0.00048 0.00000 -0.00124 -0.00124 2.08188 R12 5.26184 0.00045 0.00000 -0.06549 -0.06578 5.19607 R13 4.00317 -0.00067 0.00000 -0.01224 -0.01242 3.99075 R14 4.45735 0.00064 0.00000 0.00782 0.00811 4.46546 R15 4.55866 0.00009 0.00000 -0.02091 -0.02070 4.53796 R16 2.08085 -0.00032 0.00000 -0.00043 -0.00041 2.08044 R17 2.07604 0.00030 0.00000 -0.00061 -0.00068 2.07536 R18 2.61582 0.00034 0.00000 -0.00316 -0.00277 2.61305 R19 2.07793 -0.00019 0.00000 -0.00009 -0.00015 2.07777 R20 2.07794 0.00015 0.00000 -0.00040 -0.00050 2.07744 R21 5.35570 -0.00025 0.00000 0.05613 0.05562 5.41132 R22 4.44791 0.00054 0.00000 0.00528 0.00555 4.45346 R23 4.86711 -0.00021 0.00000 -0.00991 -0.00979 4.85732 R24 2.07895 -0.00002 0.00000 -0.00075 -0.00081 2.07814 R25 2.07852 0.00009 0.00000 -0.00043 -0.00052 2.07799 R26 4.44249 0.00066 0.00000 0.00214 0.00238 4.44486 R27 5.60486 -0.00049 0.00000 -0.05771 -0.05834 5.54652 A1 2.11553 -0.00027 0.00000 0.00105 0.00103 2.11656 A2 2.09512 0.00005 0.00000 -0.00198 -0.00185 2.09326 A3 2.00235 -0.00003 0.00000 0.00023 0.00011 2.00247 A4 2.11230 0.00006 0.00000 0.00077 0.00077 2.11307 A5 2.08907 -0.00002 0.00000 0.00100 0.00100 2.09007 A6 2.06618 0.00002 0.00000 -0.00052 -0.00057 2.06561 A7 2.11582 0.00037 0.00000 -0.00257 -0.00253 2.11329 A8 2.06309 -0.00003 0.00000 0.00135 0.00129 2.06438 A9 2.08869 -0.00027 0.00000 0.00184 0.00181 2.09050 A10 2.12058 -0.00023 0.00000 -0.00249 -0.00245 2.11812 A11 2.09597 -0.00027 0.00000 0.00030 0.00042 2.09640 A12 1.99949 0.00012 0.00000 0.00104 0.00089 2.00039 A13 2.09874 -0.00027 0.00000 -0.00231 -0.00228 2.09646 A14 2.09425 -0.00003 0.00000 0.00117 0.00134 2.09558 A15 2.01214 0.00017 0.00000 0.00110 0.00102 2.01316 A16 2.10234 -0.00018 0.00000 -0.00277 -0.00263 2.09971 A17 2.08831 -0.00007 0.00000 0.00261 0.00259 2.09090 A18 2.01068 0.00012 0.00000 0.00118 0.00118 2.01186 A19 1.71582 0.00043 0.00000 0.00584 0.00545 1.72126 A20 1.55429 0.00073 0.00000 -0.00227 -0.00211 1.55219 A21 1.79019 -0.00055 0.00000 -0.00195 -0.00169 1.78850 A22 1.74021 0.00020 0.00000 -0.00618 -0.00665 1.73357 A23 1.53649 0.00068 0.00000 0.00870 0.00895 1.54544 A24 1.77394 0.00014 0.00000 0.00094 0.00114 1.77508 A25 1.92775 -0.00063 0.00000 -0.00400 -0.00476 1.92300 A26 1.54223 0.00071 0.00000 0.01002 0.01030 1.55253 A27 1.59714 0.00034 0.00000 -0.00539 -0.00515 1.59198 A28 1.90825 -0.00065 0.00000 0.00543 0.00477 1.91302 A29 1.55431 0.00075 0.00000 0.01134 0.01149 1.56580 A30 1.61516 0.00031 0.00000 -0.01943 -0.01917 1.59600 D1 0.58470 0.00051 0.00000 0.00252 0.00274 0.58744 D2 -2.74903 0.00091 0.00000 0.01008 0.01015 -2.73888 D3 -2.97130 -0.00021 0.00000 0.00059 0.00077 -2.97053 D4 -0.02184 0.00018 0.00000 0.00815 0.00818 -0.01366 D5 -0.02717 0.00013 0.00000 0.01039 0.01044 -0.01673 D6 2.92495 0.00056 0.00000 0.01430 0.01414 2.93910 D7 -2.97909 -0.00025 0.00000 0.00277 0.00297 -2.97611 D8 -0.02696 0.00018 0.00000 0.00667 0.00667 -0.02029 D9 -0.60481 -0.00048 0.00000 0.00745 0.00718 -0.59763 D10 2.94316 0.00060 0.00000 0.01052 0.01024 2.95340 D11 2.72898 -0.00095 0.00000 0.00355 0.00350 2.73248 D12 -0.00623 0.00013 0.00000 0.00662 0.00655 0.00033 D13 2.63300 -0.00028 0.00000 0.04010 0.04035 2.67335 D14 -0.06483 0.00005 0.00000 0.03716 0.03711 -0.02772 D15 -0.07508 0.00004 0.00000 0.03992 0.03990 -0.03518 D16 -2.77291 0.00037 0.00000 0.03698 0.03666 -2.73625 D17 -1.05514 -0.00057 0.00000 0.00141 0.00167 -1.05347 D18 1.89432 -0.00018 0.00000 0.00897 0.00908 1.90340 D19 1.02309 -0.00029 0.00000 -0.05149 -0.05171 0.97139 D20 -3.12899 -0.00032 0.00000 -0.04881 -0.04883 3.10537 D21 -1.11859 -0.00017 0.00000 -0.04721 -0.04735 -1.16594 D22 -1.09614 -0.00016 0.00000 -0.05260 -0.05279 -1.14892 D23 1.03497 -0.00019 0.00000 -0.04991 -0.04991 0.98506 D24 3.04536 -0.00004 0.00000 -0.04831 -0.04843 2.99693 D25 -3.10582 -0.00026 0.00000 -0.05212 -0.05226 3.12510 D26 -0.97472 -0.00029 0.00000 -0.04944 -0.04938 -1.02410 D27 1.03567 -0.00014 0.00000 -0.04784 -0.04790 0.98777 D28 1.03004 0.00041 0.00000 0.01344 0.01318 1.04322 D29 -1.91935 -0.00006 0.00000 0.00953 0.00949 -1.90986 D30 -0.78978 -0.00007 0.00000 -0.05933 -0.05920 -0.84898 D31 1.33633 -0.00019 0.00000 -0.05841 -0.05830 1.27803 D32 -2.93519 -0.00001 0.00000 -0.05705 -0.05705 -2.99224 D33 1.33318 -0.00017 0.00000 -0.06070 -0.06055 1.27263 D34 -2.82389 -0.00029 0.00000 -0.05978 -0.05965 -2.88355 D35 -0.81223 -0.00011 0.00000 -0.05842 -0.05840 -0.87063 D36 -2.94842 0.00011 0.00000 -0.05775 -0.05765 -3.00607 D37 -0.82230 -0.00001 0.00000 -0.05683 -0.05675 -0.87906 D38 1.18936 0.00016 0.00000 -0.05546 -0.05550 1.13386 D39 -0.13825 0.00048 0.00000 0.06541 0.06535 -0.07290 D40 -1.89618 0.00006 0.00000 0.04891 0.04902 -1.84716 D41 1.68918 0.00039 0.00000 0.04597 0.04577 1.73495 D42 -1.89226 0.00014 0.00000 0.05660 0.05668 -1.83557 D43 1.68285 0.00046 0.00000 0.05642 0.05623 1.73908 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.104050 0.001800 NO RMS Displacement 0.028528 0.001200 NO Predicted change in Energy=-3.467633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327647 1.797258 1.216264 2 6 0 -1.697996 1.798996 1.383667 3 6 0 -2.476926 0.725825 0.952784 4 6 0 -1.905288 -0.363874 0.327513 5 6 0 -0.597170 -0.991612 1.861963 6 6 0 0.124883 0.084950 2.343320 7 1 0 -3.528807 0.680905 1.277181 8 1 0 -2.170615 2.568291 2.014588 9 1 0 1.187094 0.201413 2.083533 10 1 0 -0.187931 0.580681 3.273685 11 1 0 -1.465990 -1.367577 2.421183 12 1 0 -0.119776 -1.718639 1.189612 13 1 0 0.140481 1.320261 0.341761 14 1 0 0.285017 2.569570 1.701580 15 1 0 -1.031716 -0.252245 -0.333123 16 1 0 -2.497093 -1.272533 0.153677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380537 0.000000 3 C 2.415945 1.394306 0.000000 4 C 2.819454 2.415872 1.380281 0.000000 5 C 2.875303 3.037776 2.703642 2.111816 0.000000 6 C 2.099294 2.679884 3.018894 2.895948 1.382769 7 H 3.390778 2.147868 1.101683 2.151568 3.425460 8 H 2.151358 1.101474 2.148473 3.393259 3.895117 9 H 2.365020 3.371325 3.870226 3.600831 2.157777 10 H 2.394276 2.708645 3.262997 3.538563 2.152334 11 H 3.572650 3.340277 2.749640 2.363019 1.099511 12 H 3.522137 3.860336 3.404064 2.401387 1.099331 13 H 1.100648 2.166738 2.752730 2.649846 2.863547 14 H 1.098797 2.151091 3.404177 3.910318 3.672328 15 H 2.663977 2.756608 2.167673 1.100922 2.356671 16 H 3.906303 3.403781 2.152304 1.098232 2.570383 6 7 8 9 10 6 C 0.000000 7 H 3.852435 0.000000 8 H 3.397699 2.439401 0.000000 9 H 1.099703 4.808309 4.108658 0.000000 10 H 1.099627 3.893266 3.076842 1.857686 0.000000 11 H 2.155637 3.124137 4.019063 3.100740 2.481109 12 H 2.154955 4.169769 4.823307 2.488696 3.104010 13 H 2.352121 3.840242 3.114016 2.319696 3.041547 14 H 2.571150 4.276964 2.475501 2.562771 2.578928 15 H 2.935092 3.114371 3.842429 3.311971 3.796683 16 H 3.675874 2.478430 4.280363 4.412494 4.301288 11 12 13 14 15 11 H 0.000000 12 H 1.858038 0.000000 13 H 3.758885 3.165674 0.000000 14 H 4.368635 4.337592 1.852234 0.000000 15 H 3.003125 2.302318 2.074196 3.719737 0.000000 16 H 2.492748 2.631314 3.703343 4.989779 1.850755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353675 -1.406078 0.528715 2 6 0 -1.238446 -0.716100 -0.275644 3 6 0 -1.255923 0.677953 -0.295635 4 6 0 -0.402698 1.412829 0.502576 5 6 0 1.446791 0.703571 -0.229619 6 6 0 1.441164 -0.678227 -0.281113 7 1 0 -1.835312 1.181410 -1.085916 8 1 0 -1.819999 -1.257482 -1.038497 9 1 0 2.006009 -1.263404 0.459066 10 1 0 1.249723 -1.188724 -1.236060 11 1 0 1.286353 1.290459 -1.145450 12 1 0 1.990115 1.222640 0.572813 13 1 0 -0.046852 -1.012233 1.509619 14 1 0 -0.241974 -2.493190 0.414418 15 1 0 -0.109411 1.061011 1.503693 16 1 0 -0.301928 2.495821 0.350632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3890931 3.9046136 2.4803187 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.3825383122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.807410 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.435238 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.076954 Diff=-0.358D+00 RMSDP= 0.245D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.031415 Diff=-0.455D-01 RMSDP= 0.251D-03. It= 5 PL= 0.573D-03 DiagD=F ESCF= 3.043305 Diff= 0.119D-01 RMSDP= 0.132D-03. It= 6 PL= 0.252D-03 DiagD=F ESCF= 3.043199 Diff=-0.106D-03 RMSDP= 0.147D-03. It= 7 PL= 0.625D-04 DiagD=F ESCF= 3.043111 Diff=-0.877D-04 RMSDP= 0.395D-04. It= 8 PL= 0.354D-04 DiagD=F ESCF= 3.043136 Diff= 0.247D-04 RMSDP= 0.298D-04. 3-point extrapolation. It= 9 PL= 0.213D-04 DiagD=F ESCF= 3.043131 Diff=-0.442D-05 RMSDP= 0.571D-04. It= 10 PL= 0.696D-04 DiagD=F ESCF= 3.043127 Diff=-0.434D-05 RMSDP= 0.379D-04. It= 11 PL= 0.264D-04 DiagD=F ESCF= 3.043135 Diff= 0.789D-05 RMSDP= 0.285D-04. It= 12 PL= 0.166D-04 DiagD=F ESCF= 3.043131 Diff=-0.404D-05 RMSDP= 0.601D-04. 3-point extrapolation. It= 13 PL= 0.268D-05 DiagD=F ESCF= 3.043119 Diff=-0.114D-04 RMSDP= 0.699D-05. It= 14 PL= 0.194D-05 DiagD=F ESCF= 3.043126 Diff= 0.710D-05 RMSDP= 0.511D-05. It= 15 PL= 0.129D-05 DiagD=F ESCF= 3.043125 Diff=-0.970D-06 RMSDP= 0.109D-04. It= 16 PL= 0.650D-06 DiagD=F ESCF= 3.043125 Diff=-0.374D-06 RMSDP= 0.122D-05. 4-point extrapolation. It= 17 PL= 0.429D-06 DiagD=F ESCF= 3.043125 Diff= 0.209D-06 RMSDP= 0.933D-06. It= 18 PL= 0.396D-06 DiagD=F ESCF= 3.043125 Diff= 0.129D-07 RMSDP= 0.642D-06. It= 19 PL= 0.195D-06 DiagD=F ESCF= 3.043125 Diff=-0.203D-07 RMSDP= 0.487D-06. It= 20 PL= 0.149D-06 DiagD=F ESCF= 3.043125 Diff=-0.118D-08 RMSDP= 0.369D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.043125 Diff=-0.669D-09 RMSDP= 0.914D-06. It= 22 PL= 0.448D-06 DiagD=F ESCF= 3.043125 Diff=-0.329D-09 RMSDP= 0.430D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.043125 Diff= 0.650D-09 RMSDP= 0.325D-06. It= 24 PL= 0.949D-07 DiagD=F ESCF= 3.043125 Diff=-0.525D-09 RMSDP= 0.851D-06. It= 25 PL= 0.440D-07 DiagD=F ESCF= 3.043125 Diff=-0.214D-08 RMSDP= 0.421D-07. Energy= 0.111834986327 NIter= 26. Dipole moment= 0.218713 -0.005162 0.048843 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003649013 -0.000454807 0.000112537 2 6 -0.003091967 0.002108446 0.000909952 3 6 -0.002819211 0.000969920 0.000995782 4 6 0.002742540 -0.003225026 -0.001080978 5 6 -0.003000095 -0.001290146 -0.001394396 6 6 0.001022067 0.003164683 0.000263346 7 1 -0.000513177 0.000014496 -0.000721359 8 1 0.000025981 0.000611371 -0.000045223 9 1 0.000740445 -0.000888310 0.000257973 10 1 0.000547126 -0.000587357 0.000972397 11 1 0.000703509 -0.000805252 0.001397692 12 1 0.000490850 -0.000508707 0.000105875 13 1 0.000191214 0.000991988 -0.001044355 14 1 0.000275179 -0.000104726 0.000321391 15 1 -0.000530503 0.000368070 -0.000892500 16 1 -0.000432971 -0.000364645 -0.000158135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003649013 RMS 0.001389698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003798562 RMS 0.000712256 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 --- -0.06272 -0.00006 0.01501 0.01508 0.01844 Eigenvalues --- 0.02148 0.02564 0.02817 0.02899 0.03608 Eigenvalues --- 0.03943 0.04074 0.04682 0.04765 0.05175 Eigenvalues --- 0.06051 0.06466 0.07222 0.07533 0.07769 Eigenvalues --- 0.08312 0.08513 0.08705 0.09234 0.10201 Eigenvalues --- 0.15637 0.15914 0.18502 0.31406 0.32271 Eigenvalues --- 0.33527 0.34194 0.34579 0.35447 0.37102 Eigenvalues --- 0.37228 0.37289 0.37484 0.37885 0.38860 Eigenvalues --- 0.39254 0.428161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12039 0.44674 0.22180 0.22250 -0.01753 R6 R7 R8 R9 R10 1 -0.00520 0.09943 -0.00335 0.11469 -0.08432 R11 R12 R13 R14 R15 1 -0.00242 0.12486 0.37962 0.17941 0.21620 R16 R17 R18 R19 R20 1 -0.00762 -0.01692 -0.10848 -0.00982 -0.01589 R21 R22 R23 R24 R25 1 0.10958 0.10791 0.26827 -0.01637 -0.01789 R26 R27 A1 A2 A3 1 0.13581 0.01270 0.03005 0.01019 0.01592 A4 A5 A6 A7 A8 1 0.02146 0.00140 -0.01763 0.02189 -0.01991 A9 A10 A11 A12 A13 1 0.00352 0.03808 0.01030 0.01635 0.03944 A14 A15 A16 A17 A18 1 0.02026 0.01119 0.03751 0.02327 0.01139 A19 A20 A21 A22 A23 1 -0.02348 -0.13529 0.01662 -0.00710 -0.12040 A24 A25 A26 A27 A28 1 -0.03982 -0.02777 -0.08199 -0.06228 0.00622 A29 A30 D1 D2 D3 1 -0.09008 -0.09100 -0.17347 -0.14219 -0.01255 D4 D5 D6 D7 D8 1 0.01872 0.01103 0.04500 -0.02170 0.01226 D9 D10 D11 D12 D13 1 0.16510 -0.02393 0.13305 -0.05598 0.20620 D14 D15 D16 D17 D18 1 0.01690 0.01672 -0.17258 -0.00431 0.02696 D19 D20 D21 D22 D23 1 -0.01420 -0.00985 -0.00133 -0.02050 -0.01614 D24 D25 D26 D27 D28 1 -0.00763 -0.00637 -0.00201 0.00650 0.02538 D29 D30 D31 D32 D33 1 -0.00666 0.00679 0.00930 0.01991 0.02363 D34 D35 D36 D37 D38 1 0.02614 0.03676 0.01159 0.01410 0.02471 D39 D40 D41 D42 D43 1 0.01341 0.10416 -0.08514 0.11544 -0.07404 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02169 -0.12039 -0.00174 -0.06272 2 R2 -0.36966 0.44674 0.00063 -0.00006 3 R3 -0.23341 0.22180 0.00029 0.01501 4 R4 -0.23259 0.22250 0.00056 0.01508 5 R5 0.01095 -0.01753 0.00020 0.01844 6 R6 0.00919 -0.00520 -0.00016 0.02148 7 R7 -0.06676 0.09943 -0.00016 0.02564 8 R8 0.01004 -0.00335 0.00011 0.02817 9 R9 -0.13874 0.11469 0.00003 0.02899 10 R10 0.00883 -0.08432 -0.00012 0.03608 11 R11 0.01011 -0.00242 -0.00031 0.03943 12 R12 -0.07033 0.12486 -0.00056 0.04074 13 R13 -0.33162 0.37962 -0.00070 0.04682 14 R14 -0.24560 0.17941 0.00058 0.04765 15 R15 -0.23734 0.21620 0.00037 0.05175 16 R16 0.00932 -0.00762 0.00066 0.06051 17 R17 0.01162 -0.01692 0.00001 0.06466 18 R18 0.00703 -0.10848 -0.00026 0.07222 19 R19 0.00873 -0.00982 0.00011 0.07533 20 R20 0.01200 -0.01589 0.00009 0.07769 21 R21 -0.13008 0.10958 0.00030 0.08312 22 R22 -0.15090 0.10791 -0.00017 0.08513 23 R23 -0.30410 0.26827 0.00074 0.08705 24 R24 0.00895 -0.01637 -0.00069 0.09234 25 R25 0.01242 -0.01789 -0.00007 0.10201 26 R26 -0.15701 0.13581 0.00003 0.15637 27 R27 0.03440 0.01270 -0.00045 0.15914 28 A1 -0.01004 0.03005 -0.00034 0.18502 29 A2 -0.00981 0.01019 -0.00014 0.31406 30 A3 -0.01975 0.01592 0.00138 0.32271 31 A4 0.00858 0.02146 -0.00086 0.33527 32 A5 -0.00436 0.00140 -0.00035 0.34194 33 A6 -0.00865 -0.01763 0.00213 0.34579 34 A7 0.01519 0.02189 -0.00044 0.35447 35 A8 -0.01060 -0.01991 -0.00058 0.37102 36 A9 -0.00834 0.00352 0.00040 0.37228 37 A10 -0.00472 0.03808 0.00061 0.37289 38 A11 -0.01471 0.01030 -0.00159 0.37484 39 A12 -0.01860 0.01635 0.00406 0.37885 40 A13 -0.00903 0.03944 -0.00158 0.38860 41 A14 -0.01891 0.02026 0.00171 0.39254 42 A15 -0.01576 0.01119 0.00325 0.42816 43 A16 -0.01294 0.03751 0.000001000.00000 44 A17 -0.00808 0.02327 0.000001000.00000 45 A18 -0.02536 0.01139 0.000001000.00000 46 A19 0.02935 -0.02348 0.000001000.00000 47 A20 0.08877 -0.13529 0.000001000.00000 48 A21 -0.01815 0.01662 0.000001000.00000 49 A22 0.02988 -0.00710 0.000001000.00000 50 A23 0.07415 -0.12040 0.000001000.00000 51 A24 -0.00587 -0.03982 0.000001000.00000 52 A25 0.05006 -0.02777 0.000001000.00000 53 A26 0.02371 -0.08199 0.000001000.00000 54 A27 0.02836 -0.06228 0.000001000.00000 55 A28 0.00992 0.00622 0.000001000.00000 56 A29 0.04865 -0.09008 0.000001000.00000 57 A30 0.04931 -0.09100 0.000001000.00000 58 D1 0.16748 -0.17347 0.000001000.00000 59 D2 0.13854 -0.14219 0.000001000.00000 60 D3 0.05200 -0.01255 0.000001000.00000 61 D4 0.02306 0.01872 0.000001000.00000 62 D5 0.00544 0.01103 0.000001000.00000 63 D6 -0.01846 0.04500 0.000001000.00000 64 D7 0.03358 -0.02170 0.000001000.00000 65 D8 0.00968 0.01226 0.000001000.00000 66 D9 -0.20097 0.16510 0.000001000.00000 67 D10 -0.08778 -0.02393 0.000001000.00000 68 D11 -0.17653 0.13305 0.000001000.00000 69 D12 -0.06333 -0.05598 0.000001000.00000 70 D13 -0.17374 0.20620 0.000001000.00000 71 D14 -0.04763 0.01690 0.000001000.00000 72 D15 -0.05478 0.01672 0.000001000.00000 73 D16 0.07133 -0.17258 0.000001000.00000 74 D17 0.04597 -0.00431 0.000001000.00000 75 D18 0.01703 0.02696 0.000001000.00000 76 D19 -0.00310 -0.01420 0.000001000.00000 77 D20 0.00538 -0.00985 0.000001000.00000 78 D21 -0.01843 -0.00133 0.000001000.00000 79 D22 -0.00977 -0.02050 0.000001000.00000 80 D23 -0.00129 -0.01614 0.000001000.00000 81 D24 -0.02510 -0.00763 0.000001000.00000 82 D25 -0.00888 -0.00637 0.000001000.00000 83 D26 -0.00040 -0.00201 0.000001000.00000 84 D27 -0.02421 0.00650 0.000001000.00000 85 D28 -0.09517 0.02538 0.000001000.00000 86 D29 -0.07073 -0.00666 0.000001000.00000 87 D30 0.09158 0.00679 0.000001000.00000 88 D31 0.10213 0.00930 0.000001000.00000 89 D32 0.08643 0.01991 0.000001000.00000 90 D33 0.10205 0.02363 0.000001000.00000 91 D34 0.11260 0.02614 0.000001000.00000 92 D35 0.09690 0.03676 0.000001000.00000 93 D36 0.09867 0.01159 0.000001000.00000 94 D37 0.10922 0.01410 0.000001000.00000 95 D38 0.09352 0.02471 0.000001000.00000 96 D39 -0.05379 0.01341 0.000001000.00000 97 D40 -0.11524 0.10416 0.000001000.00000 98 D41 0.01087 -0.08514 0.000001000.00000 99 D42 -0.11229 0.11544 0.000001000.00000 100 D43 0.00667 -0.07404 0.000001000.00000 RFO step: Lambda0=4.823054067D-05 Lambda=-7.58256062D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.02868412 RMS(Int)= 0.00069362 Iteration 2 RMS(Cart)= 0.00056894 RMS(Int)= 0.00021270 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60884 0.00380 0.00000 0.00674 0.00704 2.61588 R2 3.96709 -0.00063 0.00000 0.01413 0.01405 3.98114 R3 4.46924 0.00023 0.00000 0.02761 0.02785 4.49709 R4 4.52453 -0.00037 0.00000 -0.02317 -0.02301 4.50152 R5 2.07992 0.00033 0.00000 0.00017 0.00015 2.08008 R6 2.07643 0.00022 0.00000 0.00069 0.00069 2.07711 R7 2.63486 0.00264 0.00000 0.01232 0.01261 2.64747 R8 2.08148 0.00039 0.00000 0.00125 0.00125 2.08274 R9 5.11860 0.00107 0.00000 0.04191 0.04178 5.16038 R10 2.60835 0.00336 0.00000 0.00593 0.00608 2.61444 R11 2.08188 0.00028 0.00000 0.00102 0.00102 2.08290 R12 5.19607 0.00097 0.00000 -0.05131 -0.05149 5.14458 R13 3.99075 -0.00067 0.00000 -0.00752 -0.00768 3.98307 R14 4.46546 0.00001 0.00000 0.01288 0.01321 4.47867 R15 4.53796 -0.00014 0.00000 -0.02008 -0.01997 4.51800 R16 2.08044 0.00006 0.00000 0.00073 0.00074 2.08118 R17 2.07536 0.00046 0.00000 0.00071 0.00065 2.07601 R18 2.61305 0.00199 0.00000 0.00244 0.00284 2.61589 R19 2.07777 0.00019 0.00000 0.00057 0.00046 2.07823 R20 2.07744 0.00055 0.00000 0.00075 0.00069 2.07813 R21 5.41132 0.00134 0.00000 0.07206 0.07149 5.48280 R22 4.45346 -0.00039 0.00000 0.00207 0.00230 4.45576 R23 4.85732 0.00018 0.00000 -0.00605 -0.00594 4.85138 R24 2.07814 0.00045 0.00000 0.00037 0.00026 2.07839 R25 2.07799 0.00033 0.00000 0.00005 0.00000 2.07800 R26 4.44486 -0.00021 0.00000 0.00169 0.00198 4.44685 R27 5.54652 0.00119 0.00000 -0.04621 -0.04678 5.49974 A1 2.11656 -0.00012 0.00000 0.00199 0.00207 2.11863 A2 2.09326 0.00009 0.00000 -0.00001 0.00006 2.09332 A3 2.00247 0.00005 0.00000 -0.00060 -0.00074 2.00173 A4 2.11307 -0.00062 0.00000 0.00232 0.00243 2.11550 A5 2.09007 0.00006 0.00000 -0.00226 -0.00232 2.08774 A6 2.06561 0.00056 0.00000 -0.00074 -0.00083 2.06479 A7 2.11329 -0.00016 0.00000 0.00036 0.00030 2.11359 A8 2.06438 0.00042 0.00000 0.00027 0.00026 2.06464 A9 2.09050 -0.00024 0.00000 -0.00129 -0.00126 2.08924 A10 2.11812 -0.00001 0.00000 -0.00045 -0.00050 2.11763 A11 2.09640 -0.00025 0.00000 0.00210 0.00226 2.09866 A12 2.00039 0.00018 0.00000 -0.00055 -0.00067 1.99971 A13 2.09646 -0.00009 0.00000 -0.00198 -0.00202 2.09444 A14 2.09558 -0.00045 0.00000 0.00155 0.00176 2.09735 A15 2.01316 0.00022 0.00000 -0.00046 -0.00052 2.01264 A16 2.09971 -0.00049 0.00000 -0.00151 -0.00142 2.09828 A17 2.09090 0.00000 0.00000 0.00180 0.00186 2.09275 A18 2.01186 0.00020 0.00000 0.00035 0.00031 2.01217 A19 1.72126 -0.00010 0.00000 0.00488 0.00435 1.72562 A20 1.55219 0.00011 0.00000 -0.00586 -0.00565 1.54654 A21 1.78850 -0.00006 0.00000 -0.00283 -0.00252 1.78597 A22 1.73357 -0.00017 0.00000 -0.00720 -0.00757 1.72600 A23 1.54544 0.00010 0.00000 0.00450 0.00470 1.55014 A24 1.77508 0.00031 0.00000 0.00021 0.00039 1.77547 A25 1.92300 0.00044 0.00000 -0.00065 -0.00138 1.92162 A26 1.55253 0.00028 0.00000 0.01038 0.01069 1.56322 A27 1.59198 0.00010 0.00000 -0.00753 -0.00736 1.58462 A28 1.91302 0.00039 0.00000 0.00939 0.00870 1.92171 A29 1.56580 0.00032 0.00000 0.00809 0.00830 1.57410 A30 1.59600 0.00002 0.00000 -0.01963 -0.01939 1.57661 D1 0.58744 0.00021 0.00000 0.00700 0.00723 0.59467 D2 -2.73888 0.00028 0.00000 0.00262 0.00265 -2.73623 D3 -2.97053 0.00027 0.00000 0.01072 0.01095 -2.95957 D4 -0.01366 0.00035 0.00000 0.00634 0.00638 -0.00729 D5 -0.01673 0.00011 0.00000 0.00946 0.00941 -0.00731 D6 2.93910 0.00019 0.00000 0.00527 0.00506 2.94415 D7 -2.97611 0.00008 0.00000 0.01394 0.01409 -2.96202 D8 -0.02029 0.00016 0.00000 0.00975 0.00974 -0.01055 D9 -0.59763 -0.00025 0.00000 0.00568 0.00542 -0.59221 D10 2.95340 -0.00007 0.00000 0.00266 0.00243 2.95583 D11 2.73248 -0.00041 0.00000 0.00976 0.00968 2.74215 D12 0.00033 -0.00023 0.00000 0.00674 0.00668 0.00701 D13 2.67335 -0.00084 0.00000 0.03785 0.03818 2.71153 D14 -0.02772 -0.00013 0.00000 0.03613 0.03618 0.00845 D15 -0.03518 -0.00004 0.00000 0.04030 0.04034 0.00516 D16 -2.73625 0.00067 0.00000 0.03858 0.03834 -2.69791 D17 -1.05347 0.00017 0.00000 0.01054 0.01082 -1.04264 D18 1.90340 0.00024 0.00000 0.00616 0.00625 1.90964 D19 0.97139 0.00018 0.00000 -0.05754 -0.05764 0.91374 D20 3.10537 -0.00014 0.00000 -0.05374 -0.05366 3.05170 D21 -1.16594 0.00007 0.00000 -0.05331 -0.05334 -1.21928 D22 -1.14892 0.00030 0.00000 -0.05893 -0.05910 -1.20802 D23 0.98506 -0.00002 0.00000 -0.05513 -0.05512 0.92994 D24 2.99693 0.00019 0.00000 -0.05470 -0.05479 2.94214 D25 3.12510 0.00022 0.00000 -0.05670 -0.05682 3.06828 D26 -1.02410 -0.00010 0.00000 -0.05290 -0.05284 -1.07695 D27 0.98777 0.00011 0.00000 -0.05247 -0.05252 0.93525 D28 1.04322 -0.00024 0.00000 0.00645 0.00620 1.04942 D29 -1.90986 -0.00039 0.00000 0.01054 0.01046 -1.89940 D30 -0.84898 -0.00050 0.00000 -0.05482 -0.05458 -0.90356 D31 1.27803 -0.00039 0.00000 -0.05273 -0.05253 1.22550 D32 -2.99224 -0.00017 0.00000 -0.05296 -0.05286 -3.04510 D33 1.27263 -0.00050 0.00000 -0.05499 -0.05481 1.21782 D34 -2.88355 -0.00039 0.00000 -0.05290 -0.05275 -2.93630 D35 -0.87063 -0.00017 0.00000 -0.05313 -0.05309 -0.92372 D36 -3.00607 -0.00027 0.00000 -0.05456 -0.05444 -3.06051 D37 -0.87906 -0.00016 0.00000 -0.05247 -0.05239 -0.93145 D38 1.13386 0.00006 0.00000 -0.05270 -0.05273 1.08113 D39 -0.07290 0.00018 0.00000 0.06520 0.06531 -0.00759 D40 -1.84716 -0.00024 0.00000 0.04948 0.04970 -1.79746 D41 1.73495 0.00047 0.00000 0.04776 0.04770 1.78265 D42 -1.83557 -0.00042 0.00000 0.05357 0.05379 -1.78179 D43 1.73908 0.00038 0.00000 0.05602 0.05595 1.79503 Item Value Threshold Converged? Maximum Force 0.003799 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.108578 0.001800 NO RMS Displacement 0.028671 0.001200 NO Predicted change in Energy=-2.277663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331952 1.813027 1.227214 2 6 0 -1.706790 1.799013 1.387855 3 6 0 -2.478738 0.718073 0.942425 4 6 0 -1.893260 -0.369180 0.318591 5 6 0 -0.616409 -0.990031 1.876414 6 6 0 0.141082 0.078244 2.324970 7 1 0 -3.533411 0.664029 1.258086 8 1 0 -2.188227 2.556578 2.027401 9 1 0 1.195595 0.172931 2.027177 10 1 0 -0.130474 0.588417 3.260472 11 1 0 -1.493089 -1.322353 2.451260 12 1 0 -0.165614 -1.751824 1.223888 13 1 0 0.147261 1.355166 0.348396 14 1 0 0.271401 2.581350 1.731001 15 1 0 -1.009524 -0.251055 -0.327901 16 1 0 -2.477330 -1.280713 0.131940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384263 0.000000 3 C 2.426668 1.400979 0.000000 4 C 2.832897 2.424698 1.383500 0.000000 5 C 2.891281 3.034203 2.694108 2.107751 0.000000 6 C 2.106727 2.693300 3.030555 2.892109 1.384271 7 H 3.401543 2.154431 1.102224 2.154128 3.409860 8 H 2.153817 1.102137 2.154454 3.401044 3.882247 9 H 2.379759 3.387731 3.869701 3.571299 2.158372 10 H 2.382100 2.730753 3.302196 3.560768 2.154819 11 H 3.560497 3.304456 2.722393 2.370011 1.099752 12 H 3.568731 3.874346 3.395608 2.390821 1.099698 13 H 1.100728 2.171401 2.766699 2.671700 2.901375 14 H 1.099162 2.154772 3.414223 3.922535 3.682949 15 H 2.671689 2.762749 2.170605 1.101315 2.357887 16 H 3.920905 3.414054 2.156857 1.098576 2.567238 6 7 8 9 10 6 C 0.000000 7 H 3.870825 0.000000 8 H 3.414143 2.446039 0.000000 9 H 1.099838 4.816241 4.139085 0.000000 10 H 1.099629 3.949082 3.102978 1.857984 0.000000 11 H 2.155954 3.087441 3.963456 3.105599 2.482456 12 H 2.157683 4.144825 4.826896 2.490552 3.102521 13 H 2.353171 3.853901 3.117203 2.305427 3.024108 14 H 2.575912 4.286766 2.477547 2.596601 2.544124 15 H 2.910336 3.118131 3.849623 3.254030 3.788650 16 H 3.675898 2.483049 4.289656 4.381254 4.334639 11 12 13 14 15 11 H 0.000000 12 H 1.858246 0.000000 13 H 3.779139 3.243110 0.000000 14 H 4.344088 4.384580 1.852171 0.000000 15 H 3.017492 2.317874 2.091763 3.728587 0.000000 16 H 2.519863 2.599678 3.726014 5.002804 1.850974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389506 -1.413071 0.516770 2 6 0 -1.256401 -0.688830 -0.283323 3 6 0 -1.241881 0.712070 -0.286941 4 6 0 -0.365482 1.419724 0.516316 5 6 0 1.451807 0.679037 -0.252748 6 6 0 1.436740 -0.705138 -0.259089 7 1 0 -1.810927 1.238442 -1.070534 8 1 0 -1.844407 -1.207336 -1.057988 9 1 0 1.985835 -1.268295 0.509672 10 1 0 1.255134 -1.247147 -1.198465 11 1 0 1.274398 1.235196 -1.184771 12 1 0 2.017152 1.222045 0.518526 13 1 0 -0.080631 -1.045063 1.507108 14 1 0 -0.296500 -2.499880 0.381300 15 1 0 -0.070744 1.046675 1.509724 16 1 0 -0.240976 2.502615 0.379518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3604866 3.9009173 2.4697283 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1701137410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.831939 Diff= 0.450D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.436818 Diff=-0.540D+01 RMSDP= 0.587D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.075868 Diff=-0.361D+00 RMSDP= 0.247D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.029741 Diff=-0.461D-01 RMSDP= 0.263D-03. It= 5 PL= 0.566D-03 DiagD=F ESCF= 3.041757 Diff= 0.120D-01 RMSDP= 0.144D-03. It= 6 PL= 0.248D-03 DiagD=F ESCF= 3.041634 Diff=-0.123D-03 RMSDP= 0.166D-03. It= 7 PL= 0.667D-04 DiagD=F ESCF= 3.041524 Diff=-0.110D-03 RMSDP= 0.460D-04. It= 8 PL= 0.381D-04 DiagD=F ESCF= 3.041554 Diff= 0.295D-04 RMSDP= 0.349D-04. 3-point extrapolation. It= 9 PL= 0.232D-04 DiagD=F ESCF= 3.041548 Diff=-0.601D-05 RMSDP= 0.687D-04. It= 10 PL= 0.765D-04 DiagD=F ESCF= 3.041542 Diff=-0.540D-05 RMSDP= 0.436D-04. It= 11 PL= 0.283D-04 DiagD=F ESCF= 3.041552 Diff= 0.992D-05 RMSDP= 0.329D-04. It= 12 PL= 0.180D-04 DiagD=F ESCF= 3.041547 Diff=-0.537D-05 RMSDP= 0.716D-04. 3-point extrapolation. It= 13 PL= 0.299D-05 DiagD=F ESCF= 3.041531 Diff=-0.160D-04 RMSDP= 0.763D-05. It= 14 PL= 0.224D-05 DiagD=F ESCF= 3.041541 Diff= 0.102D-04 RMSDP= 0.561D-05. It= 15 PL= 0.153D-05 DiagD=F ESCF= 3.041540 Diff=-0.126D-05 RMSDP= 0.123D-04. It= 16 PL= 0.703D-06 DiagD=F ESCF= 3.041539 Diff=-0.468D-06 RMSDP= 0.129D-05. 4-point extrapolation. It= 17 PL= 0.466D-06 DiagD=F ESCF= 3.041540 Diff= 0.268D-06 RMSDP= 0.984D-06. It= 18 PL= 0.423D-06 DiagD=F ESCF= 3.041540 Diff= 0.158D-07 RMSDP= 0.678D-06. It= 19 PL= 0.211D-06 DiagD=F ESCF= 3.041540 Diff=-0.240D-07 RMSDP= 0.514D-06. It= 20 PL= 0.154D-06 DiagD=F ESCF= 3.041540 Diff=-0.132D-08 RMSDP= 0.390D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.041540 Diff=-0.754D-09 RMSDP= 0.107D-05. It= 22 PL= 0.494D-06 DiagD=F ESCF= 3.041540 Diff=-0.285D-09 RMSDP= 0.445D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.041540 Diff= 0.592D-09 RMSDP= 0.337D-06. It= 24 PL= 0.993D-07 DiagD=F ESCF= 3.041540 Diff=-0.567D-09 RMSDP= 0.870D-06. It= 25 PL= 0.356D-07 DiagD=F ESCF= 3.041540 Diff=-0.223D-08 RMSDP= 0.464D-07. Energy= 0.111776713383 NIter= 26. Dipole moment= 0.219830 -0.002902 0.047016 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001804101 -0.001370049 0.000111191 2 6 -0.001895538 -0.003766521 -0.001580566 3 6 0.003028774 0.003485696 0.001557375 4 6 0.001606924 0.000848868 0.000911197 5 6 -0.001664716 0.000141224 -0.000786638 6 6 -0.000081644 0.001668930 -0.000049115 7 1 0.000265943 0.000319959 -0.000886517 8 1 0.000134161 0.000002526 -0.000652256 9 1 0.000431352 -0.000880656 0.000320400 10 1 0.000396251 -0.000728403 0.000848141 11 1 0.000945536 -0.000883251 0.001427565 12 1 0.000465820 -0.000122859 0.000098680 13 1 -0.000392316 0.000870563 -0.000830794 14 1 -0.000159405 -0.000277114 0.000106139 15 1 -0.000793247 0.000550652 -0.000657448 16 1 -0.000483793 0.000140434 0.000062645 ------------------------------------------------------------------- Cartesian Forces: Max 0.003766521 RMS 0.001213415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005363275 RMS 0.000677834 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 16 17 18 Eigenvalues --- -0.06257 -0.00037 0.01503 0.01513 0.01845 Eigenvalues --- 0.02151 0.02559 0.02821 0.02896 0.03610 Eigenvalues --- 0.03946 0.04066 0.04649 0.04773 0.05172 Eigenvalues --- 0.06064 0.06432 0.07215 0.07530 0.07772 Eigenvalues --- 0.08320 0.08538 0.08711 0.09221 0.10224 Eigenvalues --- 0.15620 0.15905 0.18502 0.31398 0.32266 Eigenvalues --- 0.33669 0.34155 0.34594 0.35493 0.37109 Eigenvalues --- 0.37228 0.37270 0.37407 0.38034 0.38945 Eigenvalues --- 0.39260 0.429141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12133 0.44681 0.22197 0.22347 -0.01779 R6 R7 R8 R9 R10 1 -0.00525 0.09871 -0.00344 0.11178 -0.08391 R11 R12 R13 R14 R15 1 -0.00252 0.12756 0.37949 0.17923 0.21662 R16 R17 R18 R19 R20 1 -0.00725 -0.01692 -0.10843 -0.00959 -0.01591 R21 R22 R23 R24 R25 1 0.10686 0.10795 0.26827 -0.01641 -0.01791 R26 R27 A1 A2 A3 1 0.13674 0.01324 0.02870 0.01128 0.01553 A4 A5 A6 A7 A8 1 0.02056 0.00189 -0.01710 0.02341 -0.02059 A9 A10 A11 A12 A13 1 0.00295 0.03872 0.00910 0.01634 0.04044 A14 A15 A16 A17 A18 1 0.01957 0.01144 0.03848 0.02216 0.01091 A19 A20 A21 A22 A23 1 -0.02414 -0.13444 0.01666 -0.00676 -0.12063 A24 A25 A26 A27 A28 1 -0.03969 -0.02846 -0.08254 -0.06160 0.00587 A29 A30 D1 D2 D3 1 -0.09056 -0.08953 -0.17372 -0.14252 -0.01295 D4 D5 D6 D7 D8 1 0.01825 0.01000 0.04474 -0.02274 0.01200 D9 D10 D11 D12 D13 1 0.16523 -0.02390 0.13248 -0.05665 0.20514 D14 D15 D16 D17 D18 1 0.01661 0.01515 -0.17339 -0.00467 0.02654 D19 D20 D21 D22 D23 1 -0.01610 -0.01223 -0.00261 -0.02096 -0.01709 D24 D25 D26 D27 D28 1 -0.00747 -0.00725 -0.00338 0.00624 0.02550 D29 D30 D31 D32 D33 1 -0.00724 0.00614 0.00864 0.01923 0.02433 D34 D35 D36 D37 D38 1 0.02683 0.03741 0.01170 0.01420 0.02478 D39 D40 D41 D42 D43 1 0.01157 0.10251 -0.08602 0.11420 -0.07580 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02359 -0.12133 -0.00124 -0.06257 2 R2 -0.37400 0.44681 0.00032 -0.00037 3 R3 -0.23276 0.22197 0.00001 0.01503 4 R4 -0.24231 0.22347 0.00042 0.01513 5 R5 0.01128 -0.01779 0.00026 0.01845 6 R6 0.00963 -0.00525 -0.00038 0.02151 7 R7 -0.06691 0.09871 -0.00017 0.02559 8 R8 0.01062 -0.00344 -0.00041 0.02821 9 R9 -0.13479 0.11178 0.00001 0.02896 10 R10 0.00880 -0.08391 -0.00014 0.03610 11 R11 0.01065 -0.00252 -0.00015 0.03946 12 R12 -0.08415 0.12756 -0.00079 0.04066 13 R13 -0.33844 0.37949 -0.00056 0.04649 14 R14 -0.24737 0.17923 0.00056 0.04773 15 R15 -0.24649 0.21662 0.00048 0.05172 16 R16 0.01030 -0.00725 0.00078 0.06064 17 R17 0.01214 -0.01692 -0.00040 0.06432 18 R18 0.00748 -0.10843 -0.00007 0.07215 19 R19 0.00934 -0.00959 0.00072 0.07530 20 R20 0.01289 -0.01591 0.00013 0.07772 21 R21 -0.11906 0.10686 0.00025 0.08320 22 R22 -0.15321 0.10795 0.00005 0.08538 23 R23 -0.31086 0.26827 0.00141 0.08711 24 R24 0.00907 -0.01641 -0.00069 0.09221 25 R25 0.01322 -0.01791 -0.00119 0.10224 26 R26 -0.16033 0.13674 -0.00014 0.15620 27 R27 0.02524 0.01324 -0.00029 0.15905 28 A1 -0.00891 0.02870 -0.00001 0.18502 29 A2 -0.01055 0.01128 -0.00067 0.31398 30 A3 -0.01990 0.01553 0.00054 0.32266 31 A4 0.00950 0.02056 -0.00050 0.33669 32 A5 -0.00501 0.00189 -0.00075 0.34155 33 A6 -0.00931 -0.01710 0.00085 0.34594 34 A7 0.01371 0.02341 0.00059 0.35493 35 A8 -0.00987 -0.02059 0.00081 0.37109 36 A9 -0.00795 0.00295 -0.00033 0.37228 37 A10 -0.00492 0.03872 -0.00069 0.37270 38 A11 -0.01381 0.00910 0.00017 0.37407 39 A12 -0.01921 0.01634 -0.00352 0.38034 40 A13 -0.00980 0.04044 0.00167 0.38945 41 A14 -0.01842 0.01957 -0.00387 0.39260 42 A15 -0.01650 0.01144 -0.00167 0.42914 43 A16 -0.01443 0.03848 0.000001000.00000 44 A17 -0.00685 0.02216 0.000001000.00000 45 A18 -0.02545 0.01091 0.000001000.00000 46 A19 0.03043 -0.02414 0.000001000.00000 47 A20 0.08875 -0.13444 0.000001000.00000 48 A21 -0.01890 0.01666 0.000001000.00000 49 A22 0.02914 -0.00676 0.000001000.00000 50 A23 0.07605 -0.12063 0.000001000.00000 51 A24 -0.00646 -0.03969 0.000001000.00000 52 A25 0.05164 -0.02846 0.000001000.00000 53 A26 0.02606 -0.08254 0.000001000.00000 54 A27 0.02618 -0.06160 0.000001000.00000 55 A28 0.01210 0.00587 0.000001000.00000 56 A29 0.05146 -0.09056 0.000001000.00000 57 A30 0.04532 -0.08953 0.000001000.00000 58 D1 0.17080 -0.17372 0.000001000.00000 59 D2 0.13994 -0.14252 0.000001000.00000 60 D3 0.05472 -0.01295 0.000001000.00000 61 D4 0.02387 0.01825 0.000001000.00000 62 D5 0.00696 0.01000 0.000001000.00000 63 D6 -0.01859 0.04474 0.000001000.00000 64 D7 0.03701 -0.02274 0.000001000.00000 65 D8 0.01146 0.01200 0.000001000.00000 66 D9 -0.20068 0.16523 0.000001000.00000 67 D10 -0.08660 -0.02390 0.000001000.00000 68 D11 -0.17462 0.13248 0.000001000.00000 69 D12 -0.06054 -0.05665 0.000001000.00000 70 D13 -0.16749 0.20514 0.000001000.00000 71 D14 -0.03988 0.01661 0.000001000.00000 72 D15 -0.04630 0.01515 0.000001000.00000 73 D16 0.08131 -0.17339 0.000001000.00000 74 D17 0.04820 -0.00467 0.000001000.00000 75 D18 0.01734 0.02654 0.000001000.00000 76 D19 -0.01197 -0.01610 0.000001000.00000 77 D20 -0.00240 -0.01223 0.000001000.00000 78 D21 -0.02714 -0.00261 0.000001000.00000 79 D22 -0.01992 -0.02096 0.000001000.00000 80 D23 -0.01035 -0.01709 0.000001000.00000 81 D24 -0.03509 -0.00747 0.000001000.00000 82 D25 -0.01847 -0.00725 0.000001000.00000 83 D26 -0.00890 -0.00338 0.000001000.00000 84 D27 -0.03365 0.00624 0.000001000.00000 85 D28 -0.09325 0.02550 0.000001000.00000 86 D29 -0.06718 -0.00724 0.000001000.00000 87 D30 0.08109 0.00614 0.000001000.00000 88 D31 0.09289 0.00864 0.000001000.00000 89 D32 0.07665 0.01923 0.000001000.00000 90 D33 0.09119 0.02433 0.000001000.00000 91 D34 0.10299 0.02683 0.000001000.00000 92 D35 0.08675 0.03741 0.000001000.00000 93 D36 0.08771 0.01170 0.000001000.00000 94 D37 0.09952 0.01420 0.000001000.00000 95 D38 0.08327 0.02478 0.000001000.00000 96 D39 -0.03937 0.01157 0.000001000.00000 97 D40 -0.10527 0.10251 0.000001000.00000 98 D41 0.02234 -0.08602 0.000001000.00000 99 D42 -0.10160 0.11420 0.000001000.00000 100 D43 0.01960 -0.07580 0.000001000.00000 RFO step: Lambda0=2.451723287D-05 Lambda=-6.28247713D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.02863792 RMS(Int)= 0.00069701 Iteration 2 RMS(Cart)= 0.00057151 RMS(Int)= 0.00021076 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61588 -0.00161 0.00000 -0.00759 -0.00742 2.60846 R2 3.98114 -0.00076 0.00000 0.01102 0.01093 3.99206 R3 4.49709 0.00049 0.00000 0.02903 0.02916 4.52625 R4 4.50152 0.00028 0.00000 -0.01785 -0.01751 4.48401 R5 2.08008 -0.00006 0.00000 -0.00063 -0.00062 2.07946 R6 2.07711 -0.00023 0.00000 -0.00053 -0.00053 2.07658 R7 2.64747 -0.00536 0.00000 -0.01215 -0.01186 2.63561 R8 2.08274 -0.00044 0.00000 -0.00080 -0.00080 2.08194 R9 5.16038 0.00050 0.00000 0.04549 0.04532 5.20570 R10 2.61444 -0.00109 0.00000 -0.00488 -0.00459 2.60985 R11 2.08290 -0.00052 0.00000 -0.00126 -0.00126 2.08165 R12 5.14458 0.00068 0.00000 -0.04500 -0.04516 5.09942 R13 3.98307 -0.00057 0.00000 -0.01045 -0.01061 3.97246 R14 4.47867 0.00071 0.00000 0.01956 0.01973 4.49840 R15 4.51800 0.00014 0.00000 -0.02095 -0.02072 4.49728 R16 2.08118 -0.00033 0.00000 -0.00048 -0.00048 2.08070 R17 2.07601 0.00026 0.00000 -0.00052 -0.00060 2.07541 R18 2.61589 0.00017 0.00000 -0.00283 -0.00243 2.61346 R19 2.07823 -0.00022 0.00000 -0.00021 -0.00026 2.07797 R20 2.07813 0.00015 0.00000 -0.00007 -0.00018 2.07795 R21 5.48280 -0.00062 0.00000 0.05857 0.05801 5.54081 R22 4.45576 0.00055 0.00000 0.00562 0.00587 4.46163 R23 4.85138 -0.00023 0.00000 -0.00835 -0.00822 4.84316 R24 2.07839 0.00003 0.00000 -0.00057 -0.00063 2.07776 R25 2.07800 0.00004 0.00000 -0.00044 -0.00056 2.07744 R26 4.44685 0.00070 0.00000 0.00687 0.00712 4.45396 R27 5.49974 -0.00051 0.00000 -0.06013 -0.06070 5.43904 A1 2.11863 -0.00025 0.00000 0.00129 0.00125 2.11987 A2 2.09332 0.00000 0.00000 -0.00261 -0.00246 2.09086 A3 2.00173 -0.00003 0.00000 0.00026 0.00014 2.00186 A4 2.11550 0.00012 0.00000 0.00121 0.00116 2.11667 A5 2.08774 -0.00003 0.00000 0.00050 0.00051 2.08826 A6 2.06479 -0.00002 0.00000 -0.00068 -0.00070 2.06409 A7 2.11359 0.00036 0.00000 -0.00237 -0.00227 2.11132 A8 2.06464 -0.00007 0.00000 0.00143 0.00134 2.06598 A9 2.08924 -0.00021 0.00000 0.00161 0.00156 2.09080 A10 2.11763 -0.00022 0.00000 -0.00276 -0.00270 2.11492 A11 2.09866 -0.00026 0.00000 -0.00015 -0.00006 2.09860 A12 1.99971 0.00011 0.00000 0.00129 0.00115 2.00086 A13 2.09444 -0.00028 0.00000 -0.00155 -0.00151 2.09293 A14 2.09735 0.00004 0.00000 0.00055 0.00067 2.09802 A15 2.01264 0.00013 0.00000 0.00029 0.00024 2.01288 A16 2.09828 -0.00009 0.00000 -0.00349 -0.00331 2.09497 A17 2.09275 -0.00013 0.00000 0.00349 0.00346 2.09621 A18 2.01217 0.00010 0.00000 0.00081 0.00077 2.01294 A19 1.72562 0.00048 0.00000 0.00732 0.00692 1.73253 A20 1.54654 0.00075 0.00000 -0.00139 -0.00122 1.54532 A21 1.78597 -0.00057 0.00000 -0.00337 -0.00311 1.78286 A22 1.72600 0.00024 0.00000 -0.00439 -0.00486 1.72114 A23 1.55014 0.00065 0.00000 0.00810 0.00834 1.55848 A24 1.77547 0.00008 0.00000 0.00087 0.00106 1.77653 A25 1.92162 -0.00067 0.00000 -0.00693 -0.00765 1.91397 A26 1.56322 0.00071 0.00000 0.01564 0.01589 1.57911 A27 1.58462 0.00031 0.00000 -0.00635 -0.00612 1.57850 A28 1.92171 -0.00078 0.00000 0.00230 0.00160 1.92331 A29 1.57410 0.00062 0.00000 0.01061 0.01076 1.58486 A30 1.57661 0.00051 0.00000 -0.01492 -0.01461 1.56200 D1 0.59467 0.00051 0.00000 0.00767 0.00791 0.60258 D2 -2.73623 0.00090 0.00000 0.01396 0.01403 -2.72220 D3 -2.95957 -0.00026 0.00000 0.00469 0.00488 -2.95469 D4 -0.00729 0.00013 0.00000 0.01098 0.01100 0.00371 D5 -0.00731 0.00011 0.00000 0.01147 0.01150 0.00419 D6 2.94415 0.00054 0.00000 0.01565 0.01548 2.95964 D7 -2.96202 -0.00028 0.00000 0.00515 0.00534 -2.95668 D8 -0.01055 0.00015 0.00000 0.00932 0.00933 -0.00123 D9 -0.59221 -0.00046 0.00000 0.00310 0.00285 -0.58936 D10 2.95583 0.00058 0.00000 0.00749 0.00720 2.96304 D11 2.74215 -0.00092 0.00000 -0.00111 -0.00115 2.74100 D12 0.00701 0.00013 0.00000 0.00328 0.00320 0.01021 D13 2.71153 -0.00035 0.00000 0.03822 0.03847 2.75000 D14 0.00845 -0.00007 0.00000 0.03594 0.03588 0.04434 D15 0.00516 -0.00008 0.00000 0.04000 0.03998 0.04514 D16 -2.69791 0.00019 0.00000 0.03771 0.03739 -2.66052 D17 -1.04264 -0.00063 0.00000 0.00452 0.00480 -1.03784 D18 1.90964 -0.00024 0.00000 0.01081 0.01092 1.92056 D19 0.91374 -0.00014 0.00000 -0.05460 -0.05482 0.85892 D20 3.05170 -0.00015 0.00000 -0.05324 -0.05331 2.99840 D21 -1.21928 -0.00004 0.00000 -0.05245 -0.05264 -1.27192 D22 -1.20802 -0.00005 0.00000 -0.05617 -0.05635 -1.26437 D23 0.92994 -0.00006 0.00000 -0.05481 -0.05484 0.87510 D24 2.94214 0.00005 0.00000 -0.05401 -0.05417 2.88797 D25 3.06828 -0.00015 0.00000 -0.05586 -0.05598 3.01229 D26 -1.07695 -0.00016 0.00000 -0.05450 -0.05447 -1.13142 D27 0.93525 -0.00005 0.00000 -0.05371 -0.05380 0.88145 D28 1.04942 0.00041 0.00000 0.00944 0.00919 1.05861 D29 -1.89940 -0.00004 0.00000 0.00524 0.00519 -1.89422 D30 -0.90356 0.00014 0.00000 -0.05680 -0.05668 -0.96025 D31 1.22550 -0.00001 0.00000 -0.05333 -0.05328 1.17222 D32 -3.04510 0.00013 0.00000 -0.05284 -0.05289 -3.09799 D33 1.21782 0.00004 0.00000 -0.05853 -0.05837 1.15945 D34 -2.93630 -0.00011 0.00000 -0.05506 -0.05497 -2.99127 D35 -0.92372 0.00003 0.00000 -0.05457 -0.05457 -0.97829 D36 -3.06051 0.00030 0.00000 -0.05537 -0.05526 -3.11577 D37 -0.93145 0.00015 0.00000 -0.05190 -0.05186 -0.98330 D38 1.08113 0.00029 0.00000 -0.05141 -0.05146 1.02967 D39 -0.00759 0.00018 0.00000 0.06568 0.06556 0.05796 D40 -1.79746 -0.00004 0.00000 0.05249 0.05256 -1.74490 D41 1.78265 0.00024 0.00000 0.05020 0.04997 1.83262 D42 -1.78179 -0.00013 0.00000 0.05141 0.05146 -1.73032 D43 1.79503 0.00013 0.00000 0.05319 0.05297 1.84801 Item Value Threshold Converged? Maximum Force 0.005363 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.112913 0.001800 NO RMS Displacement 0.028656 0.001200 NO Predicted change in Energy=-1.579915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344459 1.818970 1.235846 2 6 0 -1.715646 1.790673 1.391968 3 6 0 -2.474297 0.713061 0.935462 4 6 0 -1.875256 -0.365661 0.315081 5 6 0 -0.634189 -0.987452 1.893719 6 6 0 0.156193 0.069049 2.308142 7 1 0 -3.532685 0.653794 1.235020 8 1 0 -2.206728 2.539964 2.033198 9 1 0 1.199765 0.141495 1.969590 10 1 0 -0.070723 0.591850 3.248207 11 1 0 -1.515224 -1.277823 2.484155 12 1 0 -0.210635 -1.779908 1.259888 13 1 0 0.141919 1.381947 0.350785 14 1 0 0.248450 2.585392 1.754106 15 1 0 -0.983191 -0.236368 -0.317244 16 1 0 -2.452771 -1.277313 0.111265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380337 0.000000 3 C 2.418569 1.394703 0.000000 4 C 2.822013 2.415561 1.381073 0.000000 5 C 2.897023 3.023124 2.682536 2.102135 0.000000 6 C 2.112509 2.703173 3.036195 2.878897 1.382983 7 H 3.394470 2.149130 1.101559 2.152359 3.395416 8 H 2.150268 1.101715 2.148067 3.391822 3.864582 9 H 2.395189 3.398979 3.859384 3.528507 2.154917 10 H 2.372837 2.754736 3.337762 3.574409 2.155534 11 H 3.538233 3.263235 2.698497 2.380450 1.099614 12 H 3.601445 3.877054 3.382944 2.379857 1.099603 13 H 1.100401 2.168333 2.762941 2.669158 2.932071 14 H 1.098880 2.149510 3.404285 3.910196 3.682901 15 H 2.654143 2.750780 2.166584 1.101060 2.360993 16 H 3.911091 3.405304 2.154380 1.098260 2.562890 6 7 8 9 10 6 C 0.000000 7 H 3.886044 0.000000 8 H 3.429929 2.439854 0.000000 9 H 1.099504 4.816444 4.166641 0.000000 10 H 1.099334 4.005240 3.135907 1.857908 0.000000 11 H 2.153759 3.059678 3.906025 3.106510 2.483151 12 H 2.156858 4.118196 4.821170 2.486905 3.098100 13 H 2.356937 3.848999 3.112501 2.297453 3.010735 14 H 2.578265 4.277558 2.471408 2.631362 2.511657 15 H 2.878215 3.114777 3.837921 3.183973 3.772398 16 H 3.666832 2.481575 4.280884 4.336752 4.359855 11 12 13 14 15 11 H 0.000000 12 H 1.858190 0.000000 13 H 3.791011 3.308789 0.000000 14 H 4.309054 4.417109 1.851739 0.000000 15 H 3.035708 2.338098 2.081124 3.710762 0.000000 16 H 2.551392 2.568874 3.723097 4.991594 1.851177 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422491 1.407754 0.503336 2 6 0 1.266721 0.659589 -0.292186 3 6 0 1.226997 -0.734491 -0.279629 4 6 0 0.335492 -1.412809 0.528125 5 6 0 -1.454425 -0.657353 -0.274653 6 6 0 -1.435068 0.724942 -0.235540 7 1 0 1.791509 -1.281219 -1.051541 8 1 0 1.862628 1.157498 -1.073696 9 1 0 -1.967395 1.260355 0.563754 10 1 0 -1.268904 1.300373 -1.157389 11 1 0 -1.261821 -1.181936 -1.221684 12 1 0 -2.036053 -1.223718 0.467011 13 1 0 0.119780 1.062435 1.503338 14 1 0 0.347399 2.493319 0.350214 15 1 0 0.044493 -1.017302 1.513633 16 1 0 0.195122 -2.495598 0.409638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3843811 3.9013291 2.4772659 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.3335112061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.728D+00 DiagD=T ESCF= 101.012265 Diff= 0.967D+02 RMSDP= 0.243D+00. It= 2 PL= 0.453D-01 DiagD=T ESCF= 19.971424 Diff=-0.810D+02 RMSDP= 0.456D-01. It= 3 PL= 0.240D-01 DiagD=F ESCF= 6.005413 Diff=-0.140D+02 RMSDP= 0.423D-01. It= 4 PL= 0.636D-02 DiagD=F ESCF= -0.952727 Diff=-0.696D+01 RMSDP= 0.715D-02. It= 5 PL= 0.507D-02 DiagD=F ESCF= 3.118380 Diff= 0.407D+01 RMSDP= 0.336D-02. It= 6 PL= 0.178D-02 DiagD=F ESCF= 3.054511 Diff=-0.639D-01 RMSDP= 0.174D-02. It= 7 PL= 0.489D-03 DiagD=F ESCF= 3.041220 Diff=-0.133D-01 RMSDP= 0.543D-03. It= 8 PL= 0.178D-03 DiagD=F ESCF= 3.043576 Diff= 0.236D-02 RMSDP= 0.367D-03. It= 9 PL= 0.127D-03 DiagD=F ESCF= 3.042947 Diff=-0.629D-03 RMSDP= 0.660D-03. It= 10 PL= 0.743D-04 DiagD=F ESCF= 3.041565 Diff=-0.138D-02 RMSDP= 0.128D-03. It= 11 PL= 0.319D-04 DiagD=F ESCF= 3.042235 Diff= 0.670D-03 RMSDP= 0.704D-04. It= 12 PL= 0.183D-04 DiagD=F ESCF= 3.042211 Diff=-0.240D-04 RMSDP= 0.114D-03. It= 13 PL= 0.164D-04 DiagD=F ESCF= 3.042168 Diff=-0.435D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.629D-05 DiagD=F ESCF= 3.042185 Diff= 0.176D-04 RMSDP= 0.161D-04. It= 15 PL= 0.751D-05 DiagD=F ESCF= 3.042186 Diff= 0.492D-06 RMSDP= 0.622D-04. It= 16 PL= 0.302D-05 DiagD=F ESCF= 3.042173 Diff=-0.131D-04 RMSDP= 0.354D-05. It= 17 PL= 0.617D-05 DiagD=F ESCF= 3.042183 Diff= 0.101D-04 RMSDP= 0.567D-05. It= 18 PL= 0.220D-05 DiagD=F ESCF= 3.042183 Diff=-0.141D-06 RMSDP= 0.689D-05. It= 19 PL= 0.967D-06 DiagD=F ESCF= 3.042183 Diff=-0.166D-06 RMSDP= 0.232D-05. It= 20 PL= 0.599D-06 DiagD=F ESCF= 3.042183 Diff= 0.356D-07 RMSDP= 0.150D-05. 3-point extrapolation. It= 21 PL= 0.411D-06 DiagD=F ESCF= 3.042183 Diff=-0.106D-07 RMSDP= 0.335D-05. It= 22 PL= 0.174D-05 DiagD=F ESCF= 3.042183 Diff=-0.785D-08 RMSDP= 0.161D-05. It= 23 PL= 0.684D-06 DiagD=F ESCF= 3.042183 Diff= 0.152D-07 RMSDP= 0.141D-05. It= 24 PL= 0.408D-06 DiagD=F ESCF= 3.042183 Diff=-0.916D-08 RMSDP= 0.315D-05. It= 25 PL= 0.281D-06 DiagD=F ESCF= 3.042183 Diff=-0.295D-07 RMSDP= 0.376D-06. It= 26 PL= 0.158D-06 DiagD=F ESCF= 3.042183 Diff= 0.184D-07 RMSDP= 0.159D-06. It= 27 PL= 0.485D-07 DiagD=F ESCF= 3.042183 Diff=-0.123D-09 RMSDP= 0.181D-06. It= 28 PL= 0.301D-07 DiagD=F ESCF= 3.042183 Diff=-0.123D-09 RMSDP= 0.641D-07. Energy= 0.111800342347 NIter= 29. Dipole moment= -0.217620 -0.000117 0.048790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003470765 -0.000598220 -0.000024145 2 6 -0.002754153 0.001717223 0.000997772 3 6 -0.002352434 0.001063458 0.000543020 4 6 0.002307935 -0.002581174 -0.000763836 5 6 -0.002326989 -0.000770795 -0.001544517 6 6 0.000569801 0.002913324 0.000356163 7 1 -0.000415577 0.000016133 -0.000604585 8 1 -0.000010115 0.000538399 -0.000045171 9 1 0.000671483 -0.000605428 0.000422263 10 1 0.000213122 -0.000635829 0.000921243 11 1 0.000816709 -0.001150198 0.001480800 12 1 0.000478303 -0.000242333 -0.000145702 13 1 -0.000092774 0.000540472 -0.000790014 14 1 0.000378870 -0.000058457 0.000098899 15 1 -0.000429433 0.000100839 -0.000882309 16 1 -0.000525513 -0.000247414 -0.000019882 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470765 RMS 0.001214570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003276716 RMS 0.000602413 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 17 18 19 Eigenvalues --- -0.06239 0.00011 0.01502 0.01521 0.01844 Eigenvalues --- 0.02150 0.02556 0.02825 0.02895 0.03617 Eigenvalues --- 0.03959 0.04058 0.04637 0.04797 0.05177 Eigenvalues --- 0.06101 0.06411 0.07228 0.07539 0.07771 Eigenvalues --- 0.08317 0.08549 0.08704 0.09205 0.10230 Eigenvalues --- 0.15642 0.15915 0.18515 0.31385 0.32189 Eigenvalues --- 0.33783 0.34094 0.34617 0.35531 0.37091 Eigenvalues --- 0.37215 0.37236 0.37359 0.38150 0.38949 Eigenvalues --- 0.39334 0.430101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12152 0.44558 0.21910 0.22612 -0.01799 R6 R7 R8 R9 R10 1 -0.00523 0.09925 -0.00342 0.10456 -0.08292 R11 R12 R13 R14 R15 1 -0.00246 0.13480 0.38037 0.17702 0.21902 R16 R17 R18 R19 R20 1 -0.00686 -0.01685 -0.10785 -0.00934 -0.01588 R21 R22 R23 R24 R25 1 0.09898 0.10735 0.26915 -0.01635 -0.01787 R26 R27 A1 A2 A3 1 0.13686 0.02040 0.02788 0.01274 0.01545 A4 A5 A6 A7 A8 1 0.01934 0.00234 -0.01663 0.02491 -0.02141 A9 A10 A11 A12 A13 1 0.00221 0.04021 0.00823 0.01671 0.04176 A14 A15 A16 A17 A18 1 0.01842 0.01176 0.03945 0.02078 0.01051 A19 A20 A21 A22 A23 1 -0.02570 -0.13376 0.01718 -0.00598 -0.12200 A24 A25 A26 A27 A28 1 -0.03966 -0.02796 -0.08499 -0.06041 0.00578 A29 A30 D1 D2 D3 1 -0.09226 -0.08685 -0.17469 -0.14410 -0.01371 D4 D5 D6 D7 D8 1 0.01688 0.00792 0.04290 -0.02413 0.01085 D9 D10 D11 D12 D13 1 0.16496 -0.02451 0.13193 -0.05754 0.20028 D14 D15 D16 D17 D18 1 0.01279 0.00973 -0.17776 -0.00517 0.02542 D19 D20 D21 D22 D23 1 -0.01238 -0.00884 0.00096 -0.01535 -0.01181 D24 D25 D26 D27 D28 1 -0.00200 -0.00225 0.00129 0.01110 0.02461 D29 D30 D31 D32 D33 1 -0.00842 0.01100 0.01353 0.02345 0.03057 D34 D35 D36 D37 D38 1 0.03310 0.04303 0.01696 0.01949 0.02942 D39 D40 D41 D42 D43 1 0.00312 0.09555 -0.09194 0.10785 -0.08270 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02335 -0.12152 -0.00157 -0.06239 2 R2 -0.37694 0.44558 -0.00022 0.00011 3 R3 -0.23011 0.21910 0.00009 0.01502 4 R4 -0.24999 0.22612 0.00058 0.01521 5 R5 0.01136 -0.01799 0.00018 0.01844 6 R6 0.00977 -0.00523 -0.00012 0.02150 7 R7 -0.07074 0.09925 -0.00019 0.02556 8 R8 0.01073 -0.00342 -0.00033 0.02825 9 R9 -0.12909 0.10456 0.00003 0.02895 10 R10 0.00704 -0.08292 -0.00010 0.03617 11 R11 0.01068 -0.00246 -0.00025 0.03959 12 R12 -0.09590 0.13480 -0.00054 0.04058 13 R13 -0.34425 0.38037 -0.00055 0.04637 14 R14 -0.24637 0.17702 0.00052 0.04797 15 R15 -0.25459 0.21902 0.00037 0.05177 16 R16 0.01100 -0.00686 0.00059 0.06101 17 R17 0.01242 -0.01685 -0.00001 0.06411 18 R18 0.00713 -0.10785 0.00025 0.07228 19 R19 0.00955 -0.00934 -0.00001 0.07539 20 R20 0.01349 -0.01588 0.00011 0.07771 21 R21 -0.10944 0.09898 0.00021 0.08317 22 R22 -0.15416 0.10735 -0.00002 0.08549 23 R23 -0.31669 0.26915 0.00072 0.08704 24 R24 0.00881 -0.01635 -0.00056 0.09205 25 R25 0.01391 -0.01787 -0.00015 0.10230 26 R26 -0.16190 0.13686 -0.00002 0.15642 27 R27 0.01343 0.02040 -0.00036 0.15915 28 A1 -0.00839 0.02788 -0.00027 0.18515 29 A2 -0.01186 0.01274 -0.00022 0.31385 30 A3 -0.01997 0.01545 0.00136 0.32189 31 A4 0.01068 0.01934 -0.00085 0.33783 32 A5 -0.00529 0.00234 -0.00048 0.34094 33 A6 -0.00999 -0.01663 0.00149 0.34617 34 A7 0.01198 0.02491 -0.00029 0.35531 35 A8 -0.00896 -0.02141 -0.00001 0.37091 36 A9 -0.00704 0.00221 -0.00078 0.37215 37 A10 -0.00604 0.04021 -0.00025 0.37236 38 A11 -0.01344 0.00823 -0.00054 0.37359 39 A12 -0.01963 0.01671 0.00306 0.38150 40 A13 -0.01057 0.04176 0.00034 0.38949 41 A14 -0.01770 0.01842 0.00253 0.39334 42 A15 -0.01717 0.01176 0.00294 0.43010 43 A16 -0.01595 0.03945 0.000001000.00000 44 A17 -0.00523 0.02078 0.000001000.00000 45 A18 -0.02557 0.01051 0.000001000.00000 46 A19 0.03212 -0.02570 0.000001000.00000 47 A20 0.08932 -0.13376 0.000001000.00000 48 A21 -0.01977 0.01718 0.000001000.00000 49 A22 0.02913 -0.00598 0.000001000.00000 50 A23 0.07847 -0.12200 0.000001000.00000 51 A24 -0.00696 -0.03966 0.000001000.00000 52 A25 0.05133 -0.02796 0.000001000.00000 53 A26 0.02969 -0.08499 0.000001000.00000 54 A27 0.02418 -0.06041 0.000001000.00000 55 A28 0.01256 0.00578 0.000001000.00000 56 A29 0.05491 -0.09226 0.000001000.00000 57 A30 0.04202 -0.08685 0.000001000.00000 58 D1 0.17384 -0.17469 0.000001000.00000 59 D2 0.14332 -0.14410 0.000001000.00000 60 D3 0.05624 -0.01371 0.000001000.00000 61 D4 0.02572 0.01688 0.000001000.00000 62 D5 0.00899 0.00792 0.000001000.00000 63 D6 -0.01633 0.04290 0.000001000.00000 64 D7 0.03866 -0.02413 0.000001000.00000 65 D8 0.01333 0.01085 0.000001000.00000 66 D9 -0.20059 0.16496 0.000001000.00000 67 D10 -0.08455 -0.02451 0.000001000.00000 68 D11 -0.17474 0.13193 0.000001000.00000 69 D12 -0.05871 -0.05754 0.000001000.00000 70 D13 -0.16050 0.20028 0.000001000.00000 71 D14 -0.03207 0.01279 0.000001000.00000 72 D15 -0.03779 0.00973 0.000001000.00000 73 D16 0.09064 -0.17776 0.000001000.00000 74 D17 0.04919 -0.00517 0.000001000.00000 75 D18 0.01867 0.02542 0.000001000.00000 76 D19 -0.02075 -0.01238 0.000001000.00000 77 D20 -0.01058 -0.00884 0.000001000.00000 78 D21 -0.03584 0.00096 0.000001000.00000 79 D22 -0.03021 -0.01535 0.000001000.00000 80 D23 -0.02004 -0.01181 0.000001000.00000 81 D24 -0.04531 -0.00200 0.000001000.00000 82 D25 -0.02846 -0.00225 0.000001000.00000 83 D26 -0.01829 0.00129 0.000001000.00000 84 D27 -0.04355 0.01110 0.000001000.00000 85 D28 -0.09074 0.02461 0.000001000.00000 86 D29 -0.06490 -0.00842 0.000001000.00000 87 D30 0.07027 0.01100 0.000001000.00000 88 D31 0.08351 0.01353 0.000001000.00000 89 D32 0.06701 0.02345 0.000001000.00000 90 D33 0.07975 0.03057 0.000001000.00000 91 D34 0.09300 0.03310 0.000001000.00000 92 D35 0.07650 0.04303 0.000001000.00000 93 D36 0.07667 0.01696 0.000001000.00000 94 D37 0.08992 0.01949 0.000001000.00000 95 D38 0.07342 0.02942 0.000001000.00000 96 D39 -0.02438 0.00312 0.000001000.00000 97 D40 -0.09416 0.09555 0.000001000.00000 98 D41 0.03427 -0.09194 0.000001000.00000 99 D42 -0.09072 0.10785 0.000001000.00000 100 D43 0.03199 -0.08270 0.000001000.00000 RFO step: Lambda0=3.948224645D-05 Lambda=-2.75864528D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.02826534 RMS(Int)= 0.00068388 Iteration 2 RMS(Cart)= 0.00056074 RMS(Int)= 0.00020329 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60846 0.00328 0.00000 -0.00252 -0.00227 2.60619 R2 3.99206 -0.00064 0.00000 -0.00768 -0.00777 3.98430 R3 4.52625 0.00005 0.00000 -0.02325 -0.02305 4.50320 R4 4.48401 -0.00019 0.00000 0.02460 0.02481 4.50882 R5 2.07946 0.00028 0.00000 0.00003 0.00003 2.07948 R6 2.07658 0.00021 0.00000 -0.00024 -0.00024 2.07634 R7 2.63561 0.00212 0.00000 -0.00417 -0.00389 2.63172 R8 2.08194 0.00034 0.00000 -0.00049 -0.00049 2.08145 R9 5.20570 0.00095 0.00000 -0.03574 -0.03586 5.16984 R10 2.60985 0.00279 0.00000 -0.00224 -0.00204 2.60781 R11 2.08165 0.00023 0.00000 -0.00018 -0.00018 2.08146 R12 5.09942 0.00100 0.00000 0.05970 0.05951 5.15893 R13 3.97246 -0.00059 0.00000 0.01259 0.01243 3.98489 R14 4.49840 0.00011 0.00000 -0.01012 -0.00983 4.48857 R15 4.49728 -0.00015 0.00000 0.02276 0.02291 4.52019 R16 2.08070 0.00013 0.00000 -0.00045 -0.00044 2.08026 R17 2.07541 0.00040 0.00000 0.00008 0.00001 2.07542 R18 2.61346 0.00162 0.00000 -0.00126 -0.00088 2.61258 R19 2.07797 0.00018 0.00000 -0.00018 -0.00027 2.07770 R20 2.07795 0.00051 0.00000 -0.00004 -0.00011 2.07784 R21 5.54081 0.00093 0.00000 -0.05940 -0.05995 5.48087 R22 4.46163 -0.00034 0.00000 -0.00097 -0.00074 4.46089 R23 4.84316 0.00015 0.00000 0.00958 0.00969 4.85285 R24 2.07776 0.00044 0.00000 0.00028 0.00018 2.07794 R25 2.07744 0.00029 0.00000 0.00023 0.00016 2.07760 R26 4.45396 -0.00023 0.00000 0.00068 0.00094 4.45491 R27 5.43904 0.00101 0.00000 0.05697 0.05640 5.49544 A1 2.11987 -0.00008 0.00000 -0.00210 -0.00206 2.11781 A2 2.09086 0.00003 0.00000 0.00092 0.00101 2.09187 A3 2.00186 0.00006 0.00000 0.00071 0.00059 2.00246 A4 2.11667 -0.00051 0.00000 -0.00213 -0.00206 2.11461 A5 2.08826 0.00005 0.00000 0.00131 0.00127 2.08953 A6 2.06409 0.00046 0.00000 0.00114 0.00107 2.06517 A7 2.11132 -0.00018 0.00000 0.00124 0.00122 2.11254 A8 2.06598 0.00036 0.00000 -0.00050 -0.00053 2.06545 A9 2.09080 -0.00016 0.00000 -0.00016 -0.00015 2.09065 A10 2.11492 0.00000 0.00000 0.00178 0.00177 2.11669 A11 2.09860 -0.00022 0.00000 -0.00281 -0.00266 2.09594 A12 2.00086 0.00014 0.00000 0.00048 0.00035 2.00121 A13 2.09293 -0.00012 0.00000 0.00252 0.00252 2.09545 A14 2.09802 -0.00035 0.00000 -0.00277 -0.00259 2.09543 A15 2.01288 0.00018 0.00000 0.00020 0.00014 2.01302 A16 2.09497 -0.00041 0.00000 0.00121 0.00134 2.09631 A17 2.09621 -0.00005 0.00000 -0.00191 -0.00189 2.09432 A18 2.01294 0.00019 0.00000 -0.00045 -0.00048 2.01246 A19 1.73253 -0.00010 0.00000 -0.00349 -0.00394 1.72859 A20 1.54532 0.00011 0.00000 0.00400 0.00419 1.54951 A21 1.78286 -0.00001 0.00000 0.00078 0.00106 1.78393 A22 1.72114 -0.00010 0.00000 0.00864 0.00824 1.72938 A23 1.55848 0.00006 0.00000 -0.00643 -0.00622 1.55226 A24 1.77653 0.00027 0.00000 -0.00114 -0.00096 1.77557 A25 1.91397 0.00035 0.00000 0.00500 0.00430 1.91827 A26 1.57911 0.00030 0.00000 -0.01155 -0.01126 1.56784 A27 1.57850 0.00007 0.00000 0.00632 0.00651 1.58501 A28 1.92331 0.00032 0.00000 -0.00477 -0.00544 1.91787 A29 1.58486 0.00022 0.00000 -0.00904 -0.00885 1.57601 A30 1.56200 0.00013 0.00000 0.01693 0.01716 1.57916 D1 0.60258 0.00016 0.00000 -0.00726 -0.00703 0.59555 D2 -2.72220 0.00024 0.00000 -0.00514 -0.00510 -2.72730 D3 -2.95469 0.00017 0.00000 -0.00838 -0.00817 -2.96286 D4 0.00371 0.00026 0.00000 -0.00626 -0.00623 -0.00252 D5 0.00419 0.00006 0.00000 -0.00853 -0.00854 -0.00435 D6 2.95964 0.00014 0.00000 -0.00505 -0.00524 2.95440 D7 -2.95668 0.00002 0.00000 -0.01064 -0.01048 -2.96715 D8 -0.00123 0.00009 0.00000 -0.00716 -0.00717 -0.00840 D9 -0.58936 -0.00024 0.00000 -0.00608 -0.00633 -0.59569 D10 2.96304 -0.00005 0.00000 -0.00462 -0.00487 2.95817 D11 2.74100 -0.00037 0.00000 -0.00958 -0.00965 2.73135 D12 0.01021 -0.00018 0.00000 -0.00812 -0.00818 0.00202 D13 2.75000 -0.00084 0.00000 -0.04061 -0.04032 2.70969 D14 0.04434 -0.00020 0.00000 -0.03750 -0.03749 0.00684 D15 0.04514 -0.00013 0.00000 -0.04054 -0.04053 0.00461 D16 -2.66052 0.00051 0.00000 -0.03744 -0.03771 -2.69823 D17 -1.03784 0.00011 0.00000 -0.00941 -0.00913 -1.04698 D18 1.92056 0.00019 0.00000 -0.00729 -0.00720 1.91336 D19 0.85892 0.00035 0.00000 0.05582 0.05570 0.91462 D20 2.99840 0.00008 0.00000 0.05193 0.05196 3.05036 D21 -1.27192 0.00027 0.00000 0.05170 0.05162 -1.22030 D22 -1.26437 0.00042 0.00000 0.05750 0.05734 -1.20703 D23 0.87510 0.00015 0.00000 0.05360 0.05360 0.92870 D24 2.88797 0.00034 0.00000 0.05337 0.05326 2.94123 D25 3.01229 0.00034 0.00000 0.05581 0.05570 3.06799 D26 -1.13142 0.00007 0.00000 0.05191 0.05196 -1.07946 D27 0.88145 0.00026 0.00000 0.05168 0.05162 0.93307 D28 1.05861 -0.00023 0.00000 -0.00800 -0.00825 1.05037 D29 -1.89422 -0.00036 0.00000 -0.01150 -0.01156 -1.90578 D30 -0.96025 -0.00026 0.00000 0.05529 0.05550 -0.90475 D31 1.17222 -0.00018 0.00000 0.05427 0.05442 1.22664 D32 -3.09799 0.00001 0.00000 0.05441 0.05446 -3.04352 D33 1.15945 -0.00025 0.00000 0.05668 0.05686 1.21631 D34 -2.99127 -0.00017 0.00000 0.05566 0.05578 -2.93549 D35 -0.97829 0.00001 0.00000 0.05580 0.05582 -0.92247 D36 -3.11577 -0.00007 0.00000 0.05563 0.05575 -3.06001 D37 -0.98330 0.00001 0.00000 0.05461 0.05467 -0.92863 D38 1.02967 0.00020 0.00000 0.05475 0.05472 1.08439 D39 0.05796 0.00000 0.00000 -0.06457 -0.06452 -0.00655 D40 -1.74490 -0.00029 0.00000 -0.05052 -0.05034 -1.79524 D41 1.83262 0.00036 0.00000 -0.04741 -0.04752 1.78510 D42 -1.73032 -0.00055 0.00000 -0.05465 -0.05449 -1.78481 D43 1.84801 0.00016 0.00000 -0.05459 -0.05470 1.79330 Item Value Threshold Converged? Maximum Force 0.003277 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.106557 0.001800 NO RMS Displacement 0.028283 0.001200 NO Predicted change in Energy=-1.065528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338243 1.808077 1.225667 2 6 0 -1.707796 1.794793 1.387412 3 6 0 -2.475414 0.720981 0.943395 4 6 0 -1.890129 -0.363298 0.321977 5 6 0 -0.614641 -0.991199 1.879390 6 6 0 0.142257 0.075605 2.327034 7 1 0 -3.531817 0.670747 1.251144 8 1 0 -2.190135 2.555006 2.021944 9 1 0 1.195673 0.169405 2.025978 10 1 0 -0.126044 0.585321 3.263477 11 1 0 -1.488832 -1.326530 2.455743 12 1 0 -0.163200 -1.750522 1.224693 13 1 0 0.138553 1.351966 0.345018 14 1 0 0.264408 2.577360 1.727934 15 1 0 -1.007534 -0.243529 -0.324939 16 1 0 -2.476585 -1.272512 0.133322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379135 0.000000 3 C 2.414324 1.392645 0.000000 4 C 2.817779 2.413660 1.379993 0.000000 5 C 2.887854 3.032949 2.696317 2.108711 0.000000 6 C 2.108400 2.694660 3.030374 2.888509 1.382517 7 H 3.390146 2.146882 1.101463 2.151219 3.415651 8 H 2.149759 1.101456 2.146695 3.390632 3.883049 9 H 2.382990 3.388183 3.866924 3.565048 2.155395 10 H 2.385965 2.735760 3.304652 3.558693 2.154029 11 H 3.558469 3.306347 2.729989 2.375249 1.099472 12 H 3.562902 3.870596 3.396143 2.391980 1.099545 13 H 1.100415 2.166030 2.754818 2.656730 2.900349 14 H 1.098752 2.148943 3.401216 3.907201 3.678353 15 H 2.657333 2.752684 2.166477 1.100827 2.360602 16 H 3.905862 3.401785 2.151798 1.098267 2.568019 6 7 8 9 10 6 C 0.000000 7 H 3.874346 0.000000 8 H 3.417683 2.438170 0.000000 9 H 1.099600 4.816729 4.141836 0.000000 10 H 1.099418 3.956776 3.111516 1.857775 0.000000 11 H 2.154762 3.100639 3.968164 3.103077 2.482901 12 H 2.154809 4.148593 4.825105 2.484897 3.100675 13 H 2.357435 3.841451 3.111618 2.311186 3.029052 14 H 2.575387 4.274790 2.472189 2.598910 2.545302 15 H 2.908063 3.113189 3.839036 3.248299 3.786918 16 H 3.672619 2.477761 4.277714 4.375700 4.332950 11 12 13 14 15 11 H 0.000000 12 H 1.858104 0.000000 13 H 3.778608 3.238876 0.000000 14 H 4.340957 4.377975 1.851995 0.000000 15 H 3.022702 2.320622 2.075564 3.713427 0.000000 16 H 2.524324 2.602178 3.711018 4.987720 1.851194 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391151 -1.405532 0.515359 2 6 0 -1.253970 -0.686391 -0.284885 3 6 0 -1.242201 0.706201 -0.287916 4 6 0 -0.369205 1.412161 0.514504 5 6 0 1.453740 0.679617 -0.251600 6 6 0 1.440495 -0.702825 -0.257054 7 1 0 -1.816919 1.232281 -1.066479 8 1 0 -1.844122 -1.205716 -1.056395 9 1 0 1.987559 -1.262765 0.515156 10 1 0 1.263992 -1.247098 -1.195848 11 1 0 1.281479 1.235714 -1.184296 12 1 0 2.015188 1.221967 0.522759 13 1 0 -0.087847 -1.036266 1.506602 14 1 0 -0.298292 -2.492128 0.381407 15 1 0 -0.077757 1.039273 1.508402 16 1 0 -0.249528 2.495352 0.378248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3938489 3.8951397 2.4766867 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.3546751444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 101.063782 Diff= 0.967D+02 RMSDP= 0.243D+00. It= 2 PL= 0.450D-01 DiagD=T ESCF= 19.975736 Diff=-0.811D+02 RMSDP= 0.456D-01. It= 3 PL= 0.246D-01 DiagD=F ESCF= 6.002890 Diff=-0.140D+02 RMSDP= 0.424D-01. It= 4 PL= 0.615D-02 DiagD=F ESCF= -0.968800 Diff=-0.697D+01 RMSDP= 0.718D-02. It= 5 PL= 0.499D-02 DiagD=F ESCF= 3.117911 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.178D-02 DiagD=F ESCF= 3.053363 Diff=-0.645D-01 RMSDP= 0.175D-02. It= 7 PL= 0.504D-03 DiagD=F ESCF= 3.039906 Diff=-0.135D-01 RMSDP= 0.543D-03. It= 8 PL= 0.173D-03 DiagD=F ESCF= 3.042343 Diff= 0.244D-02 RMSDP= 0.366D-03. It= 9 PL= 0.106D-03 DiagD=F ESCF= 3.041718 Diff=-0.626D-03 RMSDP= 0.654D-03. It= 10 PL= 0.730D-04 DiagD=F ESCF= 3.040357 Diff=-0.136D-02 RMSDP= 0.128D-03. It= 11 PL= 0.303D-04 DiagD=F ESCF= 3.041012 Diff= 0.656D-03 RMSDP= 0.705D-04. It= 12 PL= 0.176D-04 DiagD=F ESCF= 3.040988 Diff=-0.240D-04 RMSDP= 0.115D-03. It= 13 PL= 0.164D-04 DiagD=F ESCF= 3.040944 Diff=-0.438D-04 RMSDP= 0.263D-04. 4-point extrapolation. It= 14 PL= 0.615D-05 DiagD=F ESCF= 3.040962 Diff= 0.179D-04 RMSDP= 0.160D-04. It= 15 PL= 0.629D-05 DiagD=F ESCF= 3.040963 Diff= 0.575D-06 RMSDP= 0.608D-04. It= 16 PL= 0.278D-05 DiagD=F ESCF= 3.040950 Diff=-0.127D-04 RMSDP= 0.336D-05. It= 17 PL= 0.605D-05 DiagD=F ESCF= 3.040960 Diff= 0.966D-05 RMSDP= 0.545D-05. It= 18 PL= 0.209D-05 DiagD=F ESCF= 3.040960 Diff=-0.130D-06 RMSDP= 0.658D-05. It= 19 PL= 0.909D-06 DiagD=F ESCF= 3.040960 Diff=-0.151D-06 RMSDP= 0.222D-05. It= 20 PL= 0.546D-06 DiagD=F ESCF= 3.040960 Diff= 0.322D-07 RMSDP= 0.143D-05. 3-point extrapolation. It= 21 PL= 0.391D-06 DiagD=F ESCF= 3.040960 Diff=-0.973D-08 RMSDP= 0.324D-05. It= 22 PL= 0.153D-05 DiagD=F ESCF= 3.040960 Diff=-0.706D-08 RMSDP= 0.154D-05. It= 23 PL= 0.609D-06 DiagD=F ESCF= 3.040960 Diff= 0.137D-07 RMSDP= 0.134D-05. It= 24 PL= 0.365D-06 DiagD=F ESCF= 3.040960 Diff=-0.834D-08 RMSDP= 0.302D-05. It= 25 PL= 0.279D-06 DiagD=F ESCF= 3.040960 Diff=-0.270D-07 RMSDP= 0.354D-06. It= 26 PL= 0.139D-06 DiagD=F ESCF= 3.040960 Diff= 0.170D-07 RMSDP= 0.148D-06. It= 27 PL= 0.461D-07 DiagD=F ESCF= 3.040960 Diff=-0.107D-09 RMSDP= 0.166D-06. It= 28 PL= 0.298D-07 DiagD=F ESCF= 3.040960 Diff=-0.101D-09 RMSDP= 0.591D-07. Energy= 0.111755396575 NIter= 29. Dipole moment= 0.216227 -0.002448 0.049787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005006037 0.000003397 -0.000038050 2 6 -0.002786397 0.003676601 0.001761511 3 6 -0.004165259 -0.000323546 0.000224168 4 6 0.002276011 -0.003607506 -0.001438390 5 6 -0.002385825 -0.001082298 -0.001337607 6 6 0.000793968 0.002787355 0.000371506 7 1 -0.000632979 -0.000113507 -0.000474341 8 1 -0.000046864 0.000687962 0.000164137 9 1 0.000655870 -0.000537279 0.000256606 10 1 0.000309018 -0.000503860 0.000844569 11 1 0.000616014 -0.000843403 0.001271215 12 1 0.000327594 -0.000367265 -0.000101996 13 1 0.000219980 0.000580235 -0.000819358 14 1 0.000468577 -0.000051380 0.000230747 15 1 -0.000296645 0.000123169 -0.000790241 16 1 -0.000359099 -0.000428676 -0.000124476 ------------------------------------------------------------------- Cartesian Forces: Max 0.005006037 RMS 0.001532561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004906783 RMS 0.000914178 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 16 17 18 19 20 Eigenvalues --- -0.06058 -0.02088 0.00146 0.01503 0.01646 Eigenvalues --- 0.01946 0.02527 0.02693 0.02897 0.03447 Eigenvalues --- 0.03641 0.03962 0.04531 0.04733 0.05099 Eigenvalues --- 0.05848 0.06419 0.07251 0.07436 0.07767 Eigenvalues --- 0.08255 0.08407 0.08536 0.09176 0.10214 Eigenvalues --- 0.15651 0.15920 0.18522 0.31395 0.32264 Eigenvalues --- 0.33650 0.34124 0.34581 0.35509 0.37118 Eigenvalues --- 0.37232 0.37285 0.37415 0.38631 0.38983 Eigenvalues --- 0.41911 0.578961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08990 0.44627 0.22597 0.23396 -0.01523 R6 R7 R8 R9 R10 1 -0.00270 0.13479 0.00064 0.14388 -0.06037 R11 R12 R13 R14 R15 1 0.00167 0.17239 0.37462 0.20065 0.20926 R16 R17 R18 R19 R20 1 -0.00497 -0.01394 -0.09533 -0.00781 -0.01244 R21 R22 R23 R24 R25 1 0.12662 0.10662 0.26928 -0.01298 -0.01611 R26 R27 A1 A2 A3 1 0.14315 0.02496 0.02508 0.01435 0.01635 A4 A5 A6 A7 A8 1 0.01414 0.00385 -0.01082 0.02126 -0.01603 A9 A10 A11 A12 A13 1 0.00206 0.03763 0.00678 0.01796 0.04158 A14 A15 A16 A17 A18 1 0.01303 0.01048 0.03284 0.02302 0.01092 A19 A20 A21 A22 A23 1 -0.02338 -0.13161 0.01343 -0.00264 -0.11978 A24 A25 A26 A27 A28 1 -0.03753 -0.02337 -0.06930 -0.06419 0.01064 A29 A30 D1 D2 D3 1 -0.08915 -0.08420 -0.16884 -0.12355 -0.00907 D4 D5 D6 D7 D8 1 0.03621 0.01861 0.06408 -0.02750 0.01797 D9 D10 D11 D12 D13 1 0.15139 -0.02963 0.10710 -0.07392 0.18518 D14 D15 D16 D17 D18 1 0.00922 0.01277 -0.16319 -0.00300 0.04229 D19 D20 D21 D22 D23 1 -0.01683 -0.01703 -0.00797 -0.01774 -0.01794 D24 D25 D26 D27 D28 1 -0.00888 -0.00543 -0.00563 0.00343 0.01519 D29 D30 D31 D32 D33 1 -0.02910 0.00305 0.01351 0.02277 0.01995 D34 D35 D36 D37 D38 1 0.03041 0.03967 0.00907 0.01953 0.02879 D39 D40 D41 D42 D43 1 0.01433 0.10301 -0.07295 0.09650 -0.07591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02217 -0.08990 -0.00078 -0.06058 2 R2 -0.37391 0.44627 0.00204 -0.02088 3 R3 -0.23196 0.22597 -0.00007 0.00146 4 R4 -0.24144 0.23396 0.00010 0.01503 5 R5 0.01124 -0.01523 -0.00011 0.01646 6 R6 0.00953 -0.00270 -0.00002 0.01946 7 R7 -0.06960 0.13479 -0.00022 0.02527 8 R8 0.01042 0.00064 -0.00024 0.02693 9 R9 -0.13351 0.14388 0.00002 0.02897 10 R10 0.00775 -0.06037 0.00055 0.03447 11 R11 0.01042 0.00167 0.00020 0.03641 12 R12 -0.08236 0.17239 0.00010 0.03962 13 R13 -0.33859 0.37462 0.00043 0.04531 14 R14 -0.24589 0.20065 0.00010 0.04733 15 R15 -0.24640 0.20926 0.00014 0.05099 16 R16 0.01020 -0.00497 0.00025 0.05848 17 R17 0.01207 -0.01394 -0.00010 0.06419 18 R18 0.00695 -0.09533 0.00021 0.07251 19 R19 0.00920 -0.00781 0.00006 0.07436 20 R20 0.01282 -0.01244 0.00010 0.07767 21 R21 -0.11965 0.12662 -0.00042 0.08255 22 R22 -0.15255 0.10662 0.00034 0.08407 23 R23 -0.31107 0.26928 -0.00003 0.08536 24 R24 0.00896 -0.01298 -0.00031 0.09176 25 R25 0.01323 -0.01611 0.00006 0.10214 26 R26 -0.15921 0.14315 0.00000 0.15651 27 R27 0.02413 0.02496 -0.00028 0.15920 28 A1 -0.00952 0.02508 -0.00018 0.18522 29 A2 -0.01081 0.01435 -0.00020 0.31395 30 A3 -0.01984 0.01635 0.00077 0.32264 31 A4 0.00957 0.01414 -0.00049 0.33650 32 A5 -0.00473 0.00385 -0.00034 0.34124 33 A6 -0.00925 -0.01082 0.00083 0.34581 34 A7 0.01353 0.02126 -0.00001 0.35509 35 A8 -0.00972 -0.01603 0.00006 0.37118 36 A9 -0.00758 0.00206 0.00004 0.37232 37 A10 -0.00558 0.03763 0.00002 0.37285 38 A11 -0.01428 0.00678 -0.00025 0.37415 39 A12 -0.01920 0.01796 0.00052 0.38631 40 A13 -0.00983 0.04158 -0.00006 0.38983 41 A14 -0.01846 0.01303 -0.00033 0.41911 42 A15 -0.01671 0.01048 0.00868 0.57896 43 A16 -0.01456 0.03284 0.000001000.00000 44 A17 -0.00657 0.02302 0.000001000.00000 45 A18 -0.02566 0.01092 0.000001000.00000 46 A19 0.03119 -0.02338 0.000001000.00000 47 A20 0.08952 -0.13161 0.000001000.00000 48 A21 -0.01948 0.01343 0.000001000.00000 49 A22 0.02985 -0.00264 0.000001000.00000 50 A23 0.07664 -0.11978 0.000001000.00000 51 A24 -0.00646 -0.03753 0.000001000.00000 52 A25 0.05080 -0.02337 0.000001000.00000 53 A26 0.02711 -0.06930 0.000001000.00000 54 A27 0.02634 -0.06419 0.000001000.00000 55 A28 0.01119 0.01064 0.000001000.00000 56 A29 0.05199 -0.08915 0.000001000.00000 57 A30 0.04587 -0.08420 0.000001000.00000 58 D1 0.17107 -0.16884 0.000001000.00000 59 D2 0.14159 -0.12355 0.000001000.00000 60 D3 0.05409 -0.00907 0.000001000.00000 61 D4 0.02461 0.03621 0.000001000.00000 62 D5 0.00744 0.01861 0.000001000.00000 63 D6 -0.01691 0.06408 0.000001000.00000 64 D7 0.03610 -0.02750 0.000001000.00000 65 D8 0.01175 0.01797 0.000001000.00000 66 D9 -0.20143 0.15139 0.000001000.00000 67 D10 -0.08614 -0.02963 0.000001000.00000 68 D11 -0.17656 0.10710 0.000001000.00000 69 D12 -0.06127 -0.07392 0.000001000.00000 70 D13 -0.16778 0.18518 0.000001000.00000 71 D14 -0.04007 0.00922 0.000001000.00000 72 D15 -0.04629 0.01277 0.000001000.00000 73 D16 0.08142 -0.16319 0.000001000.00000 74 D17 0.04722 -0.00300 0.000001000.00000 75 D18 0.01774 0.04229 0.000001000.00000 76 D19 -0.01187 -0.01683 0.000001000.00000 77 D20 -0.00266 -0.01703 0.000001000.00000 78 D21 -0.02726 -0.00797 0.000001000.00000 79 D22 -0.02002 -0.01774 0.000001000.00000 80 D23 -0.01081 -0.01794 0.000001000.00000 81 D24 -0.03541 -0.00888 0.000001000.00000 82 D25 -0.01864 -0.00543 0.000001000.00000 83 D26 -0.00943 -0.00563 0.000001000.00000 84 D27 -0.03403 0.00343 0.000001000.00000 85 D28 -0.09298 0.01519 0.000001000.00000 86 D29 -0.06811 -0.02910 0.000001000.00000 87 D30 0.08088 0.00305 0.000001000.00000 88 D31 0.09311 0.01351 0.000001000.00000 89 D32 0.07688 0.02277 0.000001000.00000 90 D33 0.09099 0.01995 0.000001000.00000 91 D34 0.10323 0.03041 0.000001000.00000 92 D35 0.08700 0.03967 0.000001000.00000 93 D36 0.08774 0.00907 0.000001000.00000 94 D37 0.09997 0.01953 0.000001000.00000 95 D38 0.08374 0.02879 0.000001000.00000 96 D39 -0.03891 0.01433 0.000001000.00000 97 D40 -0.10465 0.10301 0.000001000.00000 98 D41 0.02306 -0.07295 0.000001000.00000 99 D42 -0.10204 0.09650 0.000001000.00000 100 D43 0.01945 -0.07591 0.000001000.00000 RFO step: Lambda0=9.925028752D-06 Lambda=-2.10775693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.029 Iteration 1 RMS(Cart)= 0.02681654 RMS(Int)= 0.00070330 Iteration 2 RMS(Cart)= 0.00065607 RMS(Int)= 0.00016277 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60619 0.00487 0.00000 0.01615 0.01618 2.62237 R2 3.98430 -0.00045 0.00000 -0.00766 -0.00764 3.97666 R3 4.50320 -0.00006 0.00000 0.00219 0.00218 4.50538 R4 4.50882 -0.00038 0.00000 0.02969 0.02953 4.53835 R5 2.07948 0.00041 0.00000 0.00207 0.00203 2.08151 R6 2.07634 0.00033 0.00000 0.00227 0.00227 2.07861 R7 2.63172 0.00491 0.00000 0.01209 0.01221 2.64392 R8 2.08145 0.00059 0.00000 0.00308 0.00308 2.08453 R9 5.16984 0.00103 0.00000 0.08712 0.08723 5.25707 R10 2.60781 0.00384 0.00000 0.01413 0.01413 2.62194 R11 2.08146 0.00048 0.00000 0.00366 0.00366 2.08513 R12 5.15893 0.00087 0.00000 0.12915 0.12921 5.28814 R13 3.98489 -0.00049 0.00000 -0.02238 -0.02228 3.96261 R14 4.48857 -0.00011 0.00000 0.05604 0.05562 4.54419 R15 4.52019 -0.00025 0.00000 -0.03063 -0.03065 4.48953 R16 2.08026 0.00021 0.00000 0.00221 0.00214 2.08240 R17 2.07542 0.00039 0.00000 0.00128 0.00124 2.07667 R18 2.61258 0.00186 0.00000 0.00672 0.00668 2.61926 R19 2.07770 0.00028 0.00000 0.00252 0.00270 2.08040 R20 2.07784 0.00057 0.00000 0.00305 0.00307 2.08091 R21 5.48087 0.00154 0.00000 0.02169 0.02174 5.50261 R22 4.46089 -0.00060 0.00000 -0.00751 -0.00729 4.45360 R23 4.85285 0.00029 0.00000 -0.01893 -0.01887 4.83398 R24 2.07794 0.00054 0.00000 0.00329 0.00329 2.08123 R25 2.07760 0.00034 0.00000 0.00176 0.00181 2.07941 R26 4.45491 -0.00048 0.00000 0.01930 0.01937 4.47428 R27 5.49544 0.00145 0.00000 -0.01205 -0.01223 5.48322 A1 2.11781 -0.00003 0.00000 -0.00672 -0.00691 2.11090 A2 2.09187 0.00011 0.00000 -0.00448 -0.00449 2.08738 A3 2.00246 0.00006 0.00000 0.00403 0.00404 2.00650 A4 2.11461 -0.00071 0.00000 -0.00865 -0.00902 2.10559 A5 2.08953 0.00008 0.00000 0.00875 0.00810 2.09763 A6 2.06517 0.00060 0.00000 0.00950 0.00888 2.07405 A7 2.11254 -0.00033 0.00000 -0.00764 -0.00781 2.10473 A8 2.06545 0.00050 0.00000 0.00843 0.00808 2.07353 A9 2.09065 -0.00017 0.00000 0.00641 0.00607 2.09672 A10 2.11669 0.00007 0.00000 -0.00782 -0.00808 2.10862 A11 2.09594 -0.00017 0.00000 -0.00836 -0.00850 2.08744 A12 2.00121 0.00016 0.00000 0.00418 0.00403 2.00524 A13 2.09545 -0.00005 0.00000 0.00932 0.00872 2.10416 A14 2.09543 -0.00047 0.00000 -0.01710 -0.01712 2.07831 A15 2.01302 0.00019 0.00000 -0.00671 -0.00683 2.00619 A16 2.09631 -0.00050 0.00000 -0.01449 -0.01449 2.08182 A17 2.09432 0.00000 0.00000 0.00921 0.00906 2.10338 A18 2.01246 0.00021 0.00000 -0.00365 -0.00375 2.00871 A19 1.72859 -0.00035 0.00000 0.01299 0.01313 1.74172 A20 1.54951 -0.00014 0.00000 0.01353 0.01360 1.56311 A21 1.78393 0.00016 0.00000 -0.00879 -0.00892 1.77501 A22 1.72938 -0.00025 0.00000 0.02335 0.02347 1.75285 A23 1.55226 -0.00014 0.00000 0.00608 0.00617 1.55843 A24 1.77557 0.00030 0.00000 0.00038 0.00036 1.77594 A25 1.91827 0.00074 0.00000 0.00077 0.00055 1.91882 A26 1.56784 0.00010 0.00000 0.04051 0.04053 1.60837 A27 1.58501 -0.00005 0.00000 -0.00666 -0.00673 1.57828 A28 1.91787 0.00073 0.00000 -0.00213 -0.00219 1.91569 A29 1.57601 0.00005 0.00000 0.00405 0.00404 1.58005 A30 1.57916 -0.00008 0.00000 0.01943 0.01939 1.59855 D1 0.59555 0.00003 0.00000 0.01411 0.01392 0.60947 D2 -2.72730 -0.00003 0.00000 0.07724 0.07715 -2.65015 D3 -2.96286 0.00041 0.00000 -0.00500 -0.00510 -2.96796 D4 -0.00252 0.00035 0.00000 0.05813 0.05812 0.05560 D5 -0.00435 0.00006 0.00000 0.03290 0.03280 0.02845 D6 2.95440 -0.00003 0.00000 0.07847 0.07851 3.03291 D7 -2.96715 0.00017 0.00000 -0.02933 -0.02953 -2.99669 D8 -0.00840 0.00008 0.00000 0.01624 0.01617 0.00777 D9 -0.59569 -0.00014 0.00000 -0.04685 -0.04670 -0.64239 D10 2.95817 -0.00032 0.00000 -0.01374 -0.01377 2.94440 D11 2.73135 -0.00013 0.00000 -0.09325 -0.09319 2.63816 D12 0.00202 -0.00031 0.00000 -0.06014 -0.06026 -0.05824 D13 2.70969 -0.00090 0.00000 -0.04112 -0.04125 2.66843 D14 0.00684 -0.00020 0.00000 -0.01706 -0.01716 -0.01031 D15 0.00461 -0.00009 0.00000 -0.00169 -0.00167 0.00295 D16 -2.69823 0.00062 0.00000 0.02238 0.02243 -2.67580 D17 -1.04698 0.00042 0.00000 -0.00867 -0.00888 -1.05586 D18 1.91336 0.00035 0.00000 0.05445 0.05435 1.96771 D19 0.91462 0.00035 0.00000 -0.00712 -0.00708 0.90754 D20 3.05036 0.00000 0.00000 -0.02166 -0.02163 3.02872 D21 -1.22030 0.00021 0.00000 -0.02507 -0.02497 -1.24527 D22 -1.20703 0.00043 0.00000 -0.00360 -0.00368 -1.21071 D23 0.92870 0.00008 0.00000 -0.01813 -0.01823 0.91047 D24 2.94123 0.00029 0.00000 -0.02154 -0.02157 2.91966 D25 3.06799 0.00039 0.00000 -0.01014 -0.01017 3.05783 D26 -1.07946 0.00004 0.00000 -0.02468 -0.02471 -1.10418 D27 0.93307 0.00025 0.00000 -0.02809 -0.02805 0.90501 D28 1.05037 -0.00046 0.00000 -0.02673 -0.02666 1.02371 D29 -1.90578 -0.00044 0.00000 -0.07313 -0.07315 -1.97893 D30 -0.90475 -0.00050 0.00000 -0.00576 -0.00578 -0.91052 D31 1.22664 -0.00034 0.00000 0.02180 0.02185 1.24849 D32 -3.04352 -0.00015 0.00000 0.01564 0.01567 -3.02785 D33 1.21631 -0.00048 0.00000 -0.01085 -0.01078 1.20553 D34 -2.93549 -0.00032 0.00000 0.01671 0.01685 -2.91864 D35 -0.92247 -0.00013 0.00000 0.01055 0.01067 -0.91180 D36 -3.06001 -0.00033 0.00000 -0.00520 -0.00526 -3.06527 D37 -0.92863 -0.00017 0.00000 0.02236 0.02237 -0.90626 D38 1.08439 0.00003 0.00000 0.01620 0.01619 1.10059 D39 -0.00655 0.00001 0.00000 0.01129 0.01139 0.00483 D40 -1.79524 -0.00030 0.00000 0.01485 0.01494 -1.78030 D41 1.78510 0.00041 0.00000 0.03892 0.03904 1.82414 D42 -1.78481 -0.00059 0.00000 -0.04468 -0.04481 -1.82962 D43 1.79330 0.00022 0.00000 -0.00525 -0.00522 1.78808 Item Value Threshold Converged? Maximum Force 0.004907 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.141525 0.001800 NO RMS Displacement 0.026806 0.001200 NO Predicted change in Energy=-1.552444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341962 1.803554 1.237942 2 6 0 -1.719979 1.799967 1.401535 3 6 0 -2.490120 0.727187 0.939455 4 6 0 -1.886554 -0.368425 0.339106 5 6 0 -0.614271 -0.994734 1.883812 6 6 0 0.152232 0.071824 2.326609 7 1 0 -3.567591 0.705336 1.176252 8 1 0 -2.210028 2.589666 1.995695 9 1 0 1.200946 0.153594 2.000315 10 1 0 -0.079632 0.568408 3.280792 11 1 0 -1.458701 -1.365007 2.485329 12 1 0 -0.157213 -1.741368 1.215826 13 1 0 0.123219 1.362804 0.342052 14 1 0 0.263608 2.567612 1.747249 15 1 0 -1.008317 -0.241460 -0.314267 16 1 0 -2.475116 -1.277288 0.151486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387698 0.000000 3 C 2.421207 1.399104 0.000000 4 C 2.812679 2.420419 1.387471 0.000000 5 C 2.884739 3.043935 2.715812 2.096922 0.000000 6 C 2.104356 2.710612 3.055442 2.881083 1.386053 7 H 3.408016 2.159315 1.103401 2.163252 3.480370 8 H 2.163754 1.103086 2.159380 3.405764 3.925161 9 H 2.384145 3.406007 3.883092 3.544683 2.151103 10 H 2.401591 2.781921 3.364153 3.577170 2.163518 11 H 3.583693 3.355583 2.798362 2.404684 1.100902 12 H 3.549802 3.875279 3.407727 2.375759 1.101168 13 H 1.101487 2.170483 2.755076 2.652612 2.911856 14 H 1.099951 2.154858 3.409210 3.902099 3.671462 15 H 2.652445 2.760048 2.169294 1.101961 2.356744 16 H 3.901579 3.406223 2.153843 1.098926 2.558033 6 7 8 9 10 6 C 0.000000 7 H 3.944838 0.000000 8 H 3.468329 2.462755 0.000000 9 H 1.101342 4.870569 4.191564 0.000000 10 H 1.100374 4.075990 3.205549 1.857841 0.000000 11 H 2.164435 3.232247 4.055080 3.100824 2.504533 12 H 2.148781 4.197452 4.855935 2.459858 3.099221 13 H 2.367686 3.840603 3.111875 2.318085 3.050968 14 H 2.564570 4.297929 2.486179 2.601947 2.542909 15 H 2.901594 3.109334 3.846467 3.224004 3.800367 16 H 3.668000 2.484843 4.292402 4.356492 4.351723 11 12 13 14 15 11 H 0.000000 12 H 1.856652 0.000000 13 H 3.812749 3.236975 0.000000 14 H 4.356214 4.361973 1.856300 0.000000 15 H 3.050072 2.305490 2.069974 3.709248 0.000000 16 H 2.547080 2.592463 3.709144 4.983003 1.855092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366868 1.408508 0.510156 2 6 0 1.253938 0.704236 -0.291601 3 6 0 1.268738 -0.694746 -0.280536 4 6 0 0.373701 -1.404161 0.507319 5 6 0 -1.446974 -0.699140 -0.257645 6 6 0 -1.456353 0.686876 -0.253668 7 1 0 1.911555 -1.225355 -1.003540 8 1 0 1.879472 1.237074 -1.027528 9 1 0 -2.009637 1.219514 0.535718 10 1 0 -1.321939 1.249212 -1.189902 11 1 0 -1.314669 -1.255296 -1.198481 12 1 0 -1.996306 -1.240297 0.528454 13 1 0 0.086637 1.035628 1.508006 14 1 0 0.253003 2.493696 0.371252 15 1 0 0.082575 -1.034337 1.503709 16 1 0 0.269797 -2.489278 0.368164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4050995 3.8550721 2.4566685 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9919544295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 101.264957 Diff= 0.969D+02 RMSDP= 0.243D+00. It= 2 PL= 0.470D-01 DiagD=T ESCF= 20.286153 Diff=-0.810D+02 RMSDP= 0.461D-01. It= 3 PL= 0.260D-01 DiagD=F ESCF= 6.040602 Diff=-0.142D+02 RMSDP= 0.432D-01. It= 4 PL= 0.738D-02 DiagD=F ESCF= -1.147318 Diff=-0.719D+01 RMSDP= 0.736D-02. It= 5 PL= 0.532D-02 DiagD=F ESCF= 3.121351 Diff= 0.427D+01 RMSDP= 0.354D-02. It= 6 PL= 0.186D-02 DiagD=F ESCF= 3.050503 Diff=-0.708D-01 RMSDP= 0.176D-02. It= 7 PL= 0.538D-03 DiagD=F ESCF= 3.036775 Diff=-0.137D-01 RMSDP= 0.492D-03. It= 8 PL= 0.182D-03 DiagD=F ESCF= 3.039698 Diff= 0.292D-02 RMSDP= 0.325D-03. It= 9 PL= 0.109D-03 DiagD=F ESCF= 3.039203 Diff=-0.496D-03 RMSDP= 0.560D-03. It= 10 PL= 0.619D-04 DiagD=F ESCF= 3.038193 Diff=-0.101D-02 RMSDP= 0.120D-03. It= 11 PL= 0.340D-04 DiagD=F ESCF= 3.038646 Diff= 0.453D-03 RMSDP= 0.694D-04. It= 12 PL= 0.212D-04 DiagD=F ESCF= 3.038623 Diff=-0.232D-04 RMSDP= 0.125D-03. It= 13 PL= 0.168D-04 DiagD=F ESCF= 3.038572 Diff=-0.505D-04 RMSDP= 0.247D-04. 4-point extrapolation. It= 14 PL= 0.659D-05 DiagD=F ESCF= 3.038596 Diff= 0.240D-04 RMSDP= 0.141D-04. It= 15 PL= 0.600D-05 DiagD=F ESCF= 3.038598 Diff= 0.166D-05 RMSDP= 0.436D-04. It= 16 PL= 0.250D-05 DiagD=F ESCF= 3.038590 Diff=-0.835D-05 RMSDP= 0.150D-05. It= 17 PL= 0.351D-05 DiagD=F ESCF= 3.038594 Diff= 0.458D-05 RMSDP= 0.220D-05. It= 18 PL= 0.102D-05 DiagD=F ESCF= 3.038594 Diff=-0.207D-07 RMSDP= 0.210D-05. It= 19 PL= 0.455D-06 DiagD=F ESCF= 3.038594 Diff=-0.158D-07 RMSDP= 0.798D-06. 4-point extrapolation. It= 20 PL= 0.248D-06 DiagD=F ESCF= 3.038594 Diff= 0.202D-08 RMSDP= 0.521D-06. It= 21 PL= 0.206D-05 DiagD=F ESCF= 3.038594 Diff=-0.968D-07 RMSDP= 0.483D-05. It= 22 PL= 0.109D-05 DiagD=F ESCF= 3.038594 Diff=-0.146D-07 RMSDP= 0.195D-05. It= 23 PL= 0.776D-06 DiagD=F ESCF= 3.038594 Diff= 0.141D-06 RMSDP= 0.179D-05. It= 24 PL= 0.586D-06 DiagD=F ESCF= 3.038594 Diff=-0.147D-07 RMSDP= 0.389D-05. It= 25 PL= 0.353D-06 DiagD=F ESCF= 3.038594 Diff=-0.450D-07 RMSDP= 0.510D-06. It= 26 PL= 0.195D-06 DiagD=F ESCF= 3.038594 Diff= 0.273D-07 RMSDP= 0.237D-06. It= 27 PL= 0.782D-07 DiagD=F ESCF= 3.038594 Diff=-0.282D-09 RMSDP= 0.278D-06. It= 28 PL= 0.516D-07 DiagD=F ESCF= 3.038594 Diff=-0.291D-09 RMSDP= 0.972D-07. Energy= 0.111668464837 NIter= 29. Dipole moment= -0.202378 0.001624 0.061045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001591404 -0.004972217 0.005778684 2 6 -0.005937598 -0.003941698 -0.006342671 3 6 0.003162656 0.008171446 0.002535867 4 6 0.003679329 -0.002744016 0.004904214 5 6 -0.006630619 -0.002065744 -0.006353709 6 6 0.000789990 0.009683045 -0.002190580 7 1 0.002171326 -0.001019867 0.001027851 8 1 0.001307798 -0.001988435 0.000469684 9 1 0.000104523 -0.000248735 0.000811018 10 1 -0.000262272 -0.001159814 -0.000242311 11 1 0.000940436 0.001072482 0.000132109 12 1 0.000155608 -0.000882790 0.000621258 13 1 -0.000138801 0.000767250 0.000183563 14 1 -0.000144200 -0.000509923 -0.000600173 15 1 -0.000808957 -0.000129612 -0.000276738 16 1 0.000019378 -0.000031372 -0.000458066 ------------------------------------------------------------------- Cartesian Forces: Max 0.009683045 RMS 0.003189053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008276508 RMS 0.001226978 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 17 18 19 20 21 Eigenvalues --- -0.06324 0.00008 0.00705 0.01525 0.01872 Eigenvalues --- 0.02118 0.02542 0.02690 0.02899 0.03475 Eigenvalues --- 0.03663 0.04016 0.04581 0.04784 0.05106 Eigenvalues --- 0.05851 0.06461 0.07340 0.07518 0.07739 Eigenvalues --- 0.08216 0.08383 0.08515 0.09168 0.10193 Eigenvalues --- 0.15842 0.16015 0.18493 0.31428 0.32097 Eigenvalues --- 0.33593 0.34097 0.34639 0.35475 0.37024 Eigenvalues --- 0.37232 0.37256 0.37399 0.38664 0.38789 Eigenvalues --- 0.41938 0.588581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09724 0.43320 0.20797 0.19725 -0.01596 R6 R7 R8 R9 R10 1 -0.00369 0.12991 0.00005 0.04173 -0.06942 R11 R12 R13 R14 R15 1 0.00070 0.04597 0.38242 0.13537 0.22981 R16 R17 R18 R19 R20 1 -0.00626 -0.01482 -0.09945 -0.00976 -0.01492 R21 R22 R23 R24 R25 1 0.08366 0.10753 0.27632 -0.01536 -0.01663 R26 R27 A1 A2 A3 1 0.11736 0.04325 0.03209 0.01852 0.01323 A4 A5 A6 A7 A8 1 0.01894 -0.00184 -0.01819 0.02673 -0.02350 A9 A10 A11 A12 A13 1 -0.00315 0.04651 0.01592 0.01568 0.03711 A14 A15 A16 A17 A18 1 0.02814 0.01892 0.04520 0.01696 0.01524 A19 A20 A21 A22 A23 1 -0.03714 -0.13989 0.02300 -0.02410 -0.12288 A24 A25 A26 A27 A28 1 -0.03708 -0.02017 -0.11026 -0.05556 0.01215 A29 A30 D1 D2 D3 1 -0.09202 -0.09873 -0.17806 -0.19009 -0.00658 D4 D5 D6 D7 D8 1 -0.01861 -0.01359 -0.01334 -0.00277 -0.00252 D9 D10 D11 D12 D13 1 0.18713 -0.01759 0.18842 -0.01630 0.21070 D14 D15 D16 D17 D18 1 0.01778 0.00683 -0.18608 0.00378 -0.00825 D19 D20 D21 D22 D23 1 0.00318 0.01584 0.02557 0.00166 0.01432 D24 D25 D26 D27 D28 1 0.02405 0.01760 0.03026 0.03999 0.03737 D29 D30 D31 D32 D33 1 0.03867 0.01593 0.00019 0.01379 0.03556 D34 D35 D36 D37 D38 1 0.01981 0.03341 0.02093 0.00518 0.01878 D39 D40 D41 D42 D43 1 -0.00940 0.07525 -0.11766 0.12604 -0.07782 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02547 -0.09724 -0.00672 -0.06324 2 R2 -0.36944 0.43320 -0.00009 0.00008 3 R3 -0.22703 0.20797 -0.00056 0.00705 4 R4 -0.23330 0.19725 0.00036 0.01525 5 R5 0.01127 -0.01596 -0.00093 0.01872 6 R6 0.00962 -0.00369 -0.00256 0.02118 7 R7 -0.06647 0.12991 -0.00101 0.02542 8 R8 0.01063 0.00005 -0.00027 0.02690 9 R9 -0.11537 0.04173 0.00019 0.02899 10 R10 0.00963 -0.06942 0.00047 0.03475 11 R11 0.01073 0.00070 -0.00027 0.03663 12 R12 -0.05598 0.04597 0.00070 0.04016 13 R13 -0.33746 0.38242 0.00150 0.04581 14 R14 -0.23343 0.13537 0.00024 0.04784 15 R15 -0.24680 0.22981 0.00021 0.05106 16 R16 0.01022 -0.00626 -0.00001 0.05851 17 R17 0.01205 -0.01482 0.00082 0.06461 18 R18 0.00745 -0.09945 0.00046 0.07340 19 R19 0.00919 -0.00976 -0.00143 0.07518 20 R20 0.01273 -0.01492 0.00049 0.07739 21 R21 -0.11321 0.08366 -0.00106 0.08216 22 R22 -0.15161 0.10753 0.00106 0.08383 23 R23 -0.30949 0.27632 0.00006 0.08515 24 R24 0.00895 -0.01536 -0.00008 0.09168 25 R25 0.01391 -0.01663 0.00167 0.10193 26 R26 -0.15391 0.11736 -0.00004 0.15842 27 R27 0.02414 0.04325 -0.00087 0.16015 28 A1 -0.01268 0.03209 0.00020 0.18493 29 A2 -0.01176 0.01852 -0.00154 0.31428 30 A3 -0.01877 0.01323 0.00178 0.32097 31 A4 0.00738 0.01894 -0.00205 0.33593 32 A5 -0.00247 -0.00184 -0.00159 0.34097 33 A6 -0.00660 -0.01819 0.00416 0.34639 34 A7 0.01131 0.02673 -0.00057 0.35475 35 A8 -0.00761 -0.02350 0.00049 0.37024 36 A9 -0.00550 -0.00315 0.00025 0.37232 37 A10 -0.00967 0.04651 -0.00005 0.37256 38 A11 -0.01602 0.01592 -0.00259 0.37399 39 A12 -0.01873 0.01568 0.00327 0.38664 40 A13 -0.01170 0.03711 -0.00046 0.38789 41 A14 -0.02072 0.02814 0.00260 0.41938 42 A15 -0.01902 0.01892 -0.00546 0.58858 43 A16 -0.01696 0.04520 0.000001000.00000 44 A17 -0.00650 0.01696 0.000001000.00000 45 A18 -0.02698 0.01524 0.000001000.00000 46 A19 0.03363 -0.03714 0.000001000.00000 47 A20 0.09079 -0.13989 0.000001000.00000 48 A21 -0.02069 0.02300 0.000001000.00000 49 A22 0.03433 -0.02410 0.000001000.00000 50 A23 0.07666 -0.12288 0.000001000.00000 51 A24 -0.00631 -0.03708 0.000001000.00000 52 A25 0.05004 -0.02017 0.000001000.00000 53 A26 0.03428 -0.11026 0.000001000.00000 54 A27 0.02518 -0.05556 0.000001000.00000 55 A28 0.01083 0.01215 0.000001000.00000 56 A29 0.05249 -0.09202 0.000001000.00000 57 A30 0.04854 -0.09873 0.000001000.00000 58 D1 0.17085 -0.17806 0.000001000.00000 59 D2 0.15358 -0.19009 0.000001000.00000 60 D3 0.05236 -0.00658 0.000001000.00000 61 D4 0.03509 -0.01861 0.000001000.00000 62 D5 0.01341 -0.01359 0.000001000.00000 63 D6 -0.00198 -0.01334 0.000001000.00000 64 D7 0.03019 -0.00277 0.000001000.00000 65 D8 0.01480 -0.00252 0.000001000.00000 66 D9 -0.20750 0.18713 0.000001000.00000 67 D10 -0.08858 -0.01759 0.000001000.00000 68 D11 -0.19177 0.18842 0.000001000.00000 69 D12 -0.07284 -0.01630 0.000001000.00000 70 D13 -0.17425 0.21070 0.000001000.00000 71 D14 -0.04414 0.01778 0.000001000.00000 72 D15 -0.04763 0.00683 0.000001000.00000 73 D16 0.08249 -0.18608 0.000001000.00000 74 D17 0.04507 0.00378 0.000001000.00000 75 D18 0.02780 -0.00825 0.000001000.00000 76 D19 -0.01250 0.00318 0.000001000.00000 77 D20 -0.00602 0.01584 0.000001000.00000 78 D21 -0.03005 0.02557 0.000001000.00000 79 D22 -0.02073 0.00166 0.000001000.00000 80 D23 -0.01425 0.01432 0.000001000.00000 81 D24 -0.03828 0.02405 0.000001000.00000 82 D25 -0.02012 0.01760 0.000001000.00000 83 D26 -0.01364 0.03026 0.000001000.00000 84 D27 -0.03766 0.03999 0.000001000.00000 85 D28 -0.09750 0.03737 0.000001000.00000 86 D29 -0.08176 0.03867 0.000001000.00000 87 D30 0.08138 0.01593 0.000001000.00000 88 D31 0.09867 0.00019 0.000001000.00000 89 D32 0.08164 0.01379 0.000001000.00000 90 D33 0.09077 0.03556 0.000001000.00000 91 D34 0.10806 0.01981 0.000001000.00000 92 D35 0.09103 0.03341 0.000001000.00000 93 D36 0.08824 0.02093 0.000001000.00000 94 D37 0.10553 0.00518 0.000001000.00000 95 D38 0.08850 0.01878 0.000001000.00000 96 D39 -0.03699 -0.00940 0.000001000.00000 97 D40 -0.10118 0.07525 0.000001000.00000 98 D41 0.02893 -0.11766 0.000001000.00000 99 D42 -0.11006 0.12604 0.000001000.00000 100 D43 0.01656 -0.07782 0.000001000.00000 RFO step: Lambda0=7.051644964D-04 Lambda=-8.15197077D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01963169 RMS(Int)= 0.00041267 Iteration 2 RMS(Cart)= 0.00037905 RMS(Int)= 0.00011659 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62237 -0.00008 0.00000 -0.00866 -0.00860 2.61377 R2 3.97666 -0.00332 0.00000 0.02262 0.02258 3.99924 R3 4.50538 -0.00103 0.00000 0.00517 0.00519 4.51057 R4 4.53835 -0.00087 0.00000 0.00967 0.00965 4.54799 R5 2.08151 -0.00009 0.00000 -0.00158 -0.00159 2.07992 R6 2.07861 -0.00071 0.00000 -0.00182 -0.00182 2.07679 R7 2.64392 -0.00828 0.00000 -0.00241 -0.00228 2.64165 R8 2.08453 -0.00175 0.00000 -0.00292 -0.00292 2.08161 R9 5.25707 -0.00042 0.00000 -0.03528 -0.03520 5.22187 R10 2.62194 0.00098 0.00000 -0.00726 -0.00723 2.61471 R11 2.08513 -0.00188 0.00000 -0.00336 -0.00336 2.08176 R12 5.28814 -0.00057 0.00000 -0.03419 -0.03418 5.25396 R13 3.96261 -0.00271 0.00000 0.03495 0.03494 3.99755 R14 4.54419 -0.00064 0.00000 -0.01708 -0.01722 4.52697 R15 4.48953 -0.00064 0.00000 0.04018 0.04019 4.52972 R16 2.08240 -0.00029 0.00000 -0.00171 -0.00173 2.08067 R17 2.07667 0.00084 0.00000 0.00014 0.00011 2.07678 R18 2.61926 0.00358 0.00000 -0.00363 -0.00360 2.61566 R19 2.08040 -0.00054 0.00000 -0.00209 -0.00203 2.07838 R20 2.08091 0.00059 0.00000 -0.00109 -0.00109 2.07981 R21 5.50261 0.00041 0.00000 -0.00914 -0.00919 5.49342 R22 4.45360 -0.00079 0.00000 0.01146 0.01162 4.46522 R23 4.83398 -0.00125 0.00000 0.03132 0.03137 4.86535 R24 2.08123 0.00032 0.00000 -0.00153 -0.00154 2.07970 R25 2.07941 -0.00015 0.00000 -0.00162 -0.00162 2.07778 R26 4.47428 -0.00113 0.00000 -0.00083 -0.00079 4.47349 R27 5.48322 0.00074 0.00000 0.04005 0.03983 5.52305 A1 2.11090 -0.00049 0.00000 0.00428 0.00421 2.11510 A2 2.08738 0.00037 0.00000 0.00505 0.00502 2.09240 A3 2.00650 -0.00021 0.00000 -0.00314 -0.00317 2.00332 A4 2.10559 0.00104 0.00000 0.00864 0.00838 2.11397 A5 2.09763 -0.00095 0.00000 -0.00811 -0.00874 2.08889 A6 2.07405 -0.00020 0.00000 -0.00658 -0.00721 2.06684 A7 2.10473 0.00106 0.00000 0.00976 0.00978 2.11451 A8 2.07353 -0.00019 0.00000 -0.00625 -0.00649 2.06704 A9 2.09672 -0.00093 0.00000 -0.00747 -0.00770 2.08901 A10 2.10862 -0.00047 0.00000 0.00808 0.00796 2.11658 A11 2.08744 0.00016 0.00000 0.00342 0.00337 2.09081 A12 2.00524 -0.00016 0.00000 -0.00228 -0.00239 2.00285 A13 2.10416 -0.00125 0.00000 -0.00597 -0.00618 2.09798 A14 2.07831 0.00058 0.00000 0.01038 0.01039 2.08870 A15 2.00619 0.00016 0.00000 0.00473 0.00470 2.01089 A16 2.08182 0.00031 0.00000 0.01063 0.01064 2.09246 A17 2.10338 -0.00113 0.00000 -0.00871 -0.00871 2.09467 A18 2.00871 0.00019 0.00000 0.00275 0.00271 2.01142 A19 1.74172 0.00022 0.00000 -0.00755 -0.00753 1.73419 A20 1.56311 0.00100 0.00000 -0.01088 -0.01082 1.55229 A21 1.77501 -0.00048 0.00000 0.00340 0.00337 1.77838 A22 1.75285 -0.00026 0.00000 -0.01097 -0.01102 1.74183 A23 1.55843 0.00094 0.00000 -0.01007 -0.00996 1.54847 A24 1.77594 0.00042 0.00000 -0.00028 -0.00025 1.77569 A25 1.91882 -0.00067 0.00000 0.00134 0.00112 1.91994 A26 1.60837 0.00112 0.00000 -0.02600 -0.02593 1.58244 A27 1.57828 0.00081 0.00000 0.00530 0.00529 1.58357 A28 1.91569 -0.00057 0.00000 0.00259 0.00247 1.91815 A29 1.58005 0.00096 0.00000 -0.00772 -0.00767 1.57237 A30 1.59855 0.00118 0.00000 -0.00530 -0.00529 1.59325 D1 0.60947 0.00115 0.00000 -0.00395 -0.00402 0.60545 D2 -2.65015 0.00004 0.00000 -0.06450 -0.06450 -2.71465 D3 -2.96796 0.00023 0.00000 0.01161 0.01156 -2.95640 D4 0.05560 -0.00089 0.00000 -0.04895 -0.04892 0.00668 D5 0.02845 -0.00042 0.00000 -0.02807 -0.02811 0.00034 D6 3.03291 -0.00099 0.00000 -0.06157 -0.06160 2.97131 D7 -2.99669 0.00073 0.00000 0.03180 0.03175 -2.96494 D8 0.00777 0.00016 0.00000 -0.00170 -0.00175 0.00603 D9 -0.64239 -0.00043 0.00000 0.02926 0.02930 -0.61309 D10 2.94440 0.00081 0.00000 0.00615 0.00611 2.95051 D11 2.63816 0.00009 0.00000 0.06309 0.06310 2.70125 D12 -0.05824 0.00133 0.00000 0.03997 0.03990 -0.01833 D13 2.66843 -0.00124 0.00000 0.01125 0.01125 2.67968 D14 -0.01031 0.00025 0.00000 -0.00094 -0.00100 -0.01131 D15 0.00295 -0.00010 0.00000 -0.01167 -0.01165 -0.00870 D16 -2.67580 0.00140 0.00000 -0.02386 -0.02390 -2.69970 D17 -1.05586 -0.00006 0.00000 0.01266 0.01256 -1.04330 D18 1.96771 -0.00118 0.00000 -0.04789 -0.04792 1.91979 D19 0.90754 -0.00082 0.00000 0.01464 0.01468 0.92222 D20 3.02872 -0.00021 0.00000 0.02351 0.02355 3.05227 D21 -1.24527 0.00004 0.00000 0.02587 0.02593 -1.21934 D22 -1.21071 -0.00054 0.00000 0.01316 0.01312 -1.19760 D23 0.91047 0.00008 0.00000 0.02202 0.02198 0.93245 D24 2.91966 0.00032 0.00000 0.02438 0.02436 2.94403 D25 3.05783 -0.00051 0.00000 0.01852 0.01851 3.07634 D26 -1.10418 0.00011 0.00000 0.02739 0.02738 -1.07680 D27 0.90501 0.00035 0.00000 0.02975 0.02976 0.93478 D28 1.02371 0.00041 0.00000 0.01248 0.01247 1.03618 D29 -1.97893 0.00093 0.00000 0.04630 0.04626 -1.93267 D30 -0.91052 0.00099 0.00000 0.02670 0.02668 -0.88384 D31 1.24849 -0.00006 0.00000 0.00851 0.00852 1.25701 D32 -3.02785 0.00017 0.00000 0.01282 0.01280 -3.01505 D33 1.20553 0.00068 0.00000 0.03179 0.03185 1.23737 D34 -2.91864 -0.00037 0.00000 0.01360 0.01368 -2.90496 D35 -0.91180 -0.00014 0.00000 0.01791 0.01796 -0.89384 D36 -3.06527 0.00076 0.00000 0.02717 0.02717 -3.03810 D37 -0.90626 -0.00029 0.00000 0.00898 0.00900 -0.89725 D38 1.10059 -0.00006 0.00000 0.01329 0.01329 1.11387 D39 0.00483 0.00003 0.00000 -0.02696 -0.02691 -0.02207 D40 -1.78030 -0.00095 0.00000 -0.02423 -0.02417 -1.80447 D41 1.82414 0.00055 0.00000 -0.03642 -0.03641 1.78772 D42 -1.82962 -0.00026 0.00000 0.00852 0.00851 -1.82111 D43 1.78808 0.00088 0.00000 -0.01440 -0.01439 1.77369 Item Value Threshold Converged? Maximum Force 0.008277 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.094308 0.001800 NO RMS Displacement 0.019659 0.001200 NO Predicted change in Energy=-6.487706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336677 1.812138 1.226919 2 6 0 -1.711016 1.805255 1.382614 3 6 0 -2.483151 0.728184 0.937815 4 6 0 -1.898972 -0.367448 0.327246 5 6 0 -0.605855 -0.997124 1.878478 6 6 0 0.143890 0.073582 2.333819 7 1 0 -3.545682 0.690076 1.226158 8 1 0 -2.192845 2.572238 2.009485 9 1 0 1.198167 0.171889 2.033823 10 1 0 -0.123429 0.570471 3.277521 11 1 0 -1.463460 -1.360612 2.463298 12 1 0 -0.144428 -1.740786 1.211133 13 1 0 0.139270 1.357315 0.344856 14 1 0 0.267967 2.577436 1.733377 15 1 0 -1.020156 -0.256237 -0.326675 16 1 0 -2.493102 -1.274708 0.149322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383148 0.000000 3 C 2.421959 1.397898 0.000000 4 C 2.828564 2.422761 1.383643 0.000000 5 C 2.896366 3.052964 2.717678 2.115411 0.000000 6 C 2.116306 2.710011 3.046092 2.897262 1.384147 7 H 3.399521 2.152697 1.101621 2.153614 3.451775 8 H 2.153027 1.101539 2.152508 3.399712 3.908459 9 H 2.386893 3.399310 3.881082 3.577089 2.155277 10 H 2.406695 2.763294 3.326768 3.568805 2.155786 11 H 3.586728 3.354382 2.780276 2.395572 1.099829 12 H 3.558156 3.880465 3.411764 2.397027 1.100589 13 H 1.100647 2.168214 2.761249 2.670122 2.906990 14 H 1.098989 2.153062 3.409003 3.917292 3.682676 15 H 2.675625 2.765630 2.169879 1.101044 2.362893 16 H 3.916631 3.408642 2.152533 1.098985 2.574633 6 7 8 9 10 6 C 0.000000 7 H 3.901272 0.000000 8 H 3.436395 2.446692 0.000000 9 H 1.100528 4.839933 4.154664 0.000000 10 H 1.099514 3.991769 3.146025 1.858028 0.000000 11 H 2.158066 3.173561 4.025576 3.101172 2.487514 12 H 2.153017 4.180651 4.841028 2.477439 3.100372 13 H 2.367270 3.847178 3.112200 2.319291 3.047730 14 H 2.577831 4.285245 2.476259 2.596574 2.562319 15 H 2.922673 3.112087 3.851378 3.267446 3.804970 16 H 3.680169 2.475455 4.283615 4.389699 4.336550 11 12 13 14 15 11 H 0.000000 12 H 1.858034 0.000000 13 H 3.800483 3.229420 0.000000 14 H 4.363353 4.369193 1.852903 0.000000 15 H 3.033169 2.309901 2.097326 3.732664 0.000000 16 H 2.534172 2.619340 3.727622 4.997174 1.852951 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393548 -1.409152 0.514803 2 6 0 -1.264151 -0.688750 -0.282800 3 6 0 -1.251631 0.709087 -0.286849 4 6 0 -0.367914 1.419283 0.506330 5 6 0 1.465540 0.677968 -0.244578 6 6 0 1.445716 -0.705944 -0.260670 7 1 0 -1.843779 1.236706 -1.051406 8 1 0 -1.861103 -1.209923 -1.047924 9 1 0 1.989353 -1.271224 0.511391 10 1 0 1.280778 -1.242702 -1.205984 11 1 0 1.327277 1.244211 -1.177250 12 1 0 2.019245 1.205784 0.546698 13 1 0 -0.092504 -1.040745 1.507311 14 1 0 -0.296711 -2.495250 0.377724 15 1 0 -0.077420 1.056524 1.504488 16 1 0 -0.249206 2.501658 0.357533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789505 3.8551208 2.4511586 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9631920050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 100.946577 Diff= 0.966D+02 RMSDP= 0.243D+00. It= 2 PL= 0.454D-01 DiagD=T ESCF= 20.195069 Diff=-0.808D+02 RMSDP= 0.459D-01. It= 3 PL= 0.253D-01 DiagD=F ESCF= 6.053300 Diff=-0.141D+02 RMSDP= 0.434D-01. It= 4 PL= 0.629D-02 DiagD=F ESCF= -1.188166 Diff=-0.724D+01 RMSDP= 0.754D-02. It= 5 PL= 0.530D-02 DiagD=F ESCF= 3.126317 Diff= 0.431D+01 RMSDP= 0.362D-02. It= 6 PL= 0.189D-02 DiagD=F ESCF= 3.052411 Diff=-0.739D-01 RMSDP= 0.190D-02. It= 7 PL= 0.541D-03 DiagD=F ESCF= 3.036617 Diff=-0.158D-01 RMSDP= 0.595D-03. It= 8 PL= 0.195D-03 DiagD=F ESCF= 3.039436 Diff= 0.282D-02 RMSDP= 0.399D-03. It= 9 PL= 0.121D-03 DiagD=F ESCF= 3.038695 Diff=-0.741D-03 RMSDP= 0.721D-03. It= 10 PL= 0.760D-04 DiagD=F ESCF= 3.037054 Diff=-0.164D-02 RMSDP= 0.140D-03. It= 11 PL= 0.295D-04 DiagD=F ESCF= 3.037856 Diff= 0.802D-03 RMSDP= 0.757D-04. It= 12 PL= 0.200D-04 DiagD=F ESCF= 3.037828 Diff=-0.277D-04 RMSDP= 0.123D-03. It= 13 PL= 0.169D-04 DiagD=F ESCF= 3.037778 Diff=-0.502D-04 RMSDP= 0.285D-04. 4-point extrapolation. It= 14 PL= 0.650D-05 DiagD=F ESCF= 3.037798 Diff= 0.204D-04 RMSDP= 0.173D-04. It= 15 PL= 0.713D-05 DiagD=F ESCF= 3.037799 Diff= 0.535D-06 RMSDP= 0.671D-04. It= 16 PL= 0.359D-05 DiagD=F ESCF= 3.037784 Diff=-0.151D-04 RMSDP= 0.379D-05. It= 17 PL= 0.662D-05 DiagD=F ESCF= 3.037795 Diff= 0.118D-04 RMSDP= 0.626D-05. It= 18 PL= 0.232D-05 DiagD=F ESCF= 3.037795 Diff=-0.171D-06 RMSDP= 0.761D-05. It= 19 PL= 0.113D-05 DiagD=F ESCF= 3.037795 Diff=-0.201D-06 RMSDP= 0.256D-05. It= 20 PL= 0.699D-06 DiagD=F ESCF= 3.037795 Diff= 0.436D-07 RMSDP= 0.165D-05. 3-point extrapolation. It= 21 PL= 0.466D-06 DiagD=F ESCF= 3.037795 Diff=-0.128D-07 RMSDP= 0.354D-05. It= 22 PL= 0.180D-05 DiagD=F ESCF= 3.037795 Diff=-0.105D-07 RMSDP= 0.179D-05. It= 23 PL= 0.644D-06 DiagD=F ESCF= 3.037795 Diff= 0.202D-07 RMSDP= 0.157D-05. It= 24 PL= 0.429D-06 DiagD=F ESCF= 3.037795 Diff=-0.114D-07 RMSDP= 0.360D-05. It= 25 PL= 0.311D-06 DiagD=F ESCF= 3.037795 Diff=-0.380D-07 RMSDP= 0.413D-06. It= 26 PL= 0.204D-06 DiagD=F ESCF= 3.037795 Diff= 0.242D-07 RMSDP= 0.165D-06. It= 27 PL= 0.566D-07 DiagD=F ESCF= 3.037795 Diff=-0.143D-09 RMSDP= 0.168D-06. It= 28 PL= 0.321D-07 DiagD=F ESCF= 3.037795 Diff=-0.108D-09 RMSDP= 0.668D-07. Energy= 0.111639094610 NIter= 29. Dipole moment= 0.215477 -0.004014 0.049295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124486 -0.000990557 0.000845253 2 6 -0.000762811 -0.001774442 -0.000744149 3 6 0.001524755 0.001075334 0.000068142 4 6 0.000590682 0.000152953 0.001072380 5 6 -0.000953341 0.000072339 -0.000986588 6 6 -0.000118222 0.001319112 -0.000589589 7 1 0.000064781 -0.000186446 0.000190888 8 1 -0.000009551 0.000124243 -0.000015036 9 1 -0.000097702 -0.000069089 0.000091763 10 1 -0.000046285 -0.000023540 0.000037700 11 1 0.000267084 0.000260958 0.000172077 12 1 -0.000268742 -0.000018997 0.000024807 13 1 0.000006299 0.000134883 -0.000177993 14 1 0.000066577 -0.000218299 0.000062514 15 1 -0.000280033 0.000199679 -0.000001669 16 1 0.000140994 -0.000058131 -0.000050502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774442 RMS 0.000570142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001929199 RMS 0.000262155 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 16 17 18 19 20 21 22 Eigenvalues --- -0.05717 0.00074 0.00783 0.01538 0.01904 Eigenvalues --- 0.02083 0.02518 0.02684 0.02899 0.03415 Eigenvalues --- 0.03650 0.03992 0.04565 0.04744 0.05088 Eigenvalues --- 0.05832 0.06456 0.07278 0.07498 0.07758 Eigenvalues --- 0.08226 0.08402 0.08526 0.09185 0.10222 Eigenvalues --- 0.15675 0.15940 0.18542 0.31435 0.32233 Eigenvalues --- 0.33630 0.34155 0.34650 0.35518 0.37104 Eigenvalues --- 0.37234 0.37293 0.37475 0.38676 0.38943 Eigenvalues --- 0.41945 0.591121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09555 0.43209 0.21396 0.18131 -0.01411 R6 R7 R8 R9 R10 1 -0.00362 0.12408 0.00302 0.03467 -0.07356 R11 R12 R13 R14 R15 1 0.00274 0.00522 0.37993 0.13660 0.21778 R16 R17 R18 R19 R20 1 -0.00771 -0.01391 -0.09972 -0.01019 -0.01522 R21 R22 R23 R24 R25 1 0.09549 0.11103 0.27413 -0.01575 -0.01473 R26 R27 A1 A2 A3 1 0.11582 0.01864 0.03070 0.02142 0.01220 A4 A5 A6 A7 A8 1 0.01820 -0.00114 -0.01600 0.02543 -0.02162 A9 A10 A11 A12 A13 1 -0.00377 0.04225 0.01841 0.01484 0.03129 A14 A15 A16 A17 A18 1 0.03185 0.01934 0.04443 0.01742 0.01594 A19 A20 A21 A22 A23 1 -0.03959 -0.14008 0.01813 -0.03124 -0.11906 A24 A25 A26 A27 A28 1 -0.03757 -0.02278 -0.10688 -0.06134 0.01151 A29 A30 D1 D2 D3 1 -0.08795 -0.10733 -0.18886 -0.18351 -0.00809 D4 D5 D6 D7 D8 1 -0.00274 -0.00595 -0.00615 -0.01266 -0.01286 D9 D10 D11 D12 D13 1 0.19507 -0.01627 0.19695 -0.01439 0.23043 D14 D15 D16 D17 D18 1 0.03082 0.01947 -0.18013 -0.00442 0.00094 D19 D20 D21 D22 D23 1 -0.01163 0.00168 0.01405 -0.01422 -0.00091 D24 D25 D26 D27 D28 1 0.01146 0.00322 0.01653 0.02890 0.04320 D29 D30 D31 D32 D33 1 0.04507 -0.00871 -0.02717 -0.01108 0.00931 D34 D35 D36 D37 D38 1 -0.00915 0.00694 -0.00428 -0.02274 -0.00665 D39 D40 D41 D42 D43 1 0.01496 0.09571 -0.10390 0.14968 -0.06128 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02332 -0.09555 -0.00130 -0.05717 2 R2 -0.37120 0.43209 0.00015 0.00074 3 R3 -0.23074 0.21396 -0.00023 0.00783 4 R4 -0.23472 0.18131 -0.00011 0.01538 5 R5 0.01134 -0.01411 0.00005 0.01904 6 R6 0.00962 -0.00362 -0.00025 0.02083 7 R7 -0.06762 0.12408 -0.00016 0.02518 8 R8 0.01047 0.00302 -0.00003 0.02684 9 R9 -0.12418 0.03467 -0.00005 0.02899 10 R10 0.00926 -0.07356 0.00015 0.03415 11 R11 0.01049 0.00274 0.00009 0.03650 12 R12 -0.06667 0.00522 -0.00004 0.03992 13 R13 -0.33666 0.37993 0.00006 0.04565 14 R14 -0.23962 0.13660 0.00009 0.04744 15 R15 -0.24416 0.21778 0.00027 0.05088 16 R16 0.01011 -0.00771 -0.00004 0.05832 17 R17 0.01219 -0.01391 0.00001 0.06456 18 R18 0.00752 -0.09972 0.00019 0.07278 19 R19 0.00916 -0.01019 -0.00016 0.07498 20 R20 0.01284 -0.01522 0.00011 0.07758 21 R21 -0.11765 0.09549 -0.00022 0.08226 22 R22 -0.15156 0.11103 0.00011 0.08402 23 R23 -0.30879 0.27413 -0.00004 0.08526 24 R24 0.00927 -0.01575 -0.00029 0.09185 25 R25 0.01332 -0.01473 0.00021 0.10222 26 R26 -0.15593 0.11582 0.00002 0.15675 27 R27 0.02824 0.01864 -0.00019 0.15940 28 A1 -0.01090 0.03070 0.00004 0.18542 29 A2 -0.01033 0.02142 -0.00024 0.31435 30 A3 -0.01961 0.01220 0.00056 0.32233 31 A4 0.00853 0.01820 -0.00028 0.33630 32 A5 -0.00436 -0.00114 -0.00042 0.34155 33 A6 -0.00846 -0.01600 0.00045 0.34650 34 A7 0.01350 0.02543 0.00012 0.35518 35 A8 -0.00927 -0.02162 0.00017 0.37104 36 A9 -0.00748 -0.00377 -0.00012 0.37234 37 A10 -0.00646 0.04225 0.00002 0.37293 38 A11 -0.01510 0.01841 0.00005 0.37475 39 A12 -0.01920 0.01484 -0.00007 0.38676 40 A13 -0.01070 0.03129 -0.00018 0.38943 41 A14 -0.01932 0.03185 0.00015 0.41945 42 A15 -0.01790 0.01934 -0.00190 0.59112 43 A16 -0.01482 0.04443 0.000001000.00000 44 A17 -0.00755 0.01742 0.000001000.00000 45 A18 -0.02646 0.01594 0.000001000.00000 46 A19 0.03224 -0.03959 0.000001000.00000 47 A20 0.09017 -0.14008 0.000001000.00000 48 A21 -0.02051 0.01813 0.000001000.00000 49 A22 0.03158 -0.03124 0.000001000.00000 50 A23 0.07616 -0.11906 0.000001000.00000 51 A24 -0.00609 -0.03757 0.000001000.00000 52 A25 0.05035 -0.02278 0.000001000.00000 53 A26 0.03006 -0.10688 0.000001000.00000 54 A27 0.02664 -0.06134 0.000001000.00000 55 A28 0.01092 0.01151 0.000001000.00000 56 A29 0.05118 -0.08795 0.000001000.00000 57 A30 0.04881 -0.10733 0.000001000.00000 58 D1 0.17269 -0.18886 0.000001000.00000 59 D2 0.14366 -0.18351 0.000001000.00000 60 D3 0.05514 -0.00809 0.000001000.00000 61 D4 0.02611 -0.00274 0.000001000.00000 62 D5 0.00837 -0.00595 0.000001000.00000 63 D6 -0.01420 -0.00615 0.000001000.00000 64 D7 0.03667 -0.01266 0.000001000.00000 65 D8 0.01409 -0.01286 0.000001000.00000 66 D9 -0.20466 0.19507 0.000001000.00000 67 D10 -0.08786 -0.01627 0.000001000.00000 68 D11 -0.18167 0.19695 0.000001000.00000 69 D12 -0.06486 -0.01439 0.000001000.00000 70 D13 -0.17298 0.23043 0.000001000.00000 71 D14 -0.04355 0.03082 0.000001000.00000 72 D15 -0.04872 0.01947 0.000001000.00000 73 D16 0.08071 -0.18013 0.000001000.00000 74 D17 0.04788 -0.00442 0.000001000.00000 75 D18 0.01885 0.00094 0.000001000.00000 76 D19 -0.01104 -0.01163 0.000001000.00000 77 D20 -0.00276 0.00168 0.000001000.00000 78 D21 -0.02731 0.01405 0.000001000.00000 79 D22 -0.01892 -0.01422 0.000001000.00000 80 D23 -0.01064 -0.00091 0.000001000.00000 81 D24 -0.03519 0.01146 0.000001000.00000 82 D25 -0.01741 0.00322 0.000001000.00000 83 D26 -0.00913 0.01653 0.000001000.00000 84 D27 -0.03368 0.02890 0.000001000.00000 85 D28 -0.09575 0.04320 0.000001000.00000 86 D29 -0.07275 0.04507 0.000001000.00000 87 D30 0.08462 -0.00871 0.000001000.00000 88 D31 0.09860 -0.02717 0.000001000.00000 89 D32 0.08179 -0.01108 0.000001000.00000 90 D33 0.09495 0.00931 0.000001000.00000 91 D34 0.10893 -0.00915 0.000001000.00000 92 D35 0.09212 0.00694 0.000001000.00000 93 D36 0.09153 -0.00428 0.000001000.00000 94 D37 0.10551 -0.02274 0.000001000.00000 95 D38 0.08870 -0.00665 0.000001000.00000 96 D39 -0.04191 0.01496 0.000001000.00000 97 D40 -0.10608 0.09571 0.000001000.00000 98 D41 0.02336 -0.10390 0.000001000.00000 99 D42 -0.10882 0.14968 0.000001000.00000 100 D43 0.01544 -0.06128 0.000001000.00000 RFO step: Lambda0=2.972307909D-05 Lambda=-5.50580227D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01809224 RMS(Int)= 0.00028602 Iteration 2 RMS(Cart)= 0.00023069 RMS(Int)= 0.00008325 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61377 -0.00027 0.00000 -0.00157 -0.00149 2.61228 R2 3.99924 -0.00072 0.00000 0.00925 0.00923 4.00847 R3 4.51057 -0.00026 0.00000 0.01751 0.01757 4.52815 R4 4.54799 -0.00013 0.00000 -0.01603 -0.01595 4.53204 R5 2.07992 0.00013 0.00000 -0.00017 -0.00017 2.07975 R6 2.07679 -0.00009 0.00000 -0.00003 -0.00003 2.07676 R7 2.64165 -0.00193 0.00000 0.00008 0.00019 2.64184 R8 2.08161 0.00008 0.00000 0.00037 0.00037 2.08198 R9 5.22187 -0.00015 0.00000 0.01429 0.01427 5.23614 R10 2.61471 -0.00066 0.00000 -0.00126 -0.00115 2.61356 R11 2.08176 -0.00001 0.00000 0.00004 0.00004 2.08181 R12 5.25396 -0.00030 0.00000 -0.04666 -0.04678 5.20719 R13 3.99755 -0.00043 0.00000 -0.00237 -0.00244 3.99510 R14 4.52697 0.00008 0.00000 0.00563 0.00575 4.53273 R15 4.52972 -0.00025 0.00000 -0.01103 -0.01095 4.51878 R16 2.08067 -0.00019 0.00000 -0.00005 -0.00004 2.08063 R17 2.07678 0.00015 0.00000 -0.00013 -0.00016 2.07662 R18 2.61566 0.00021 0.00000 -0.00117 -0.00101 2.61465 R19 2.07838 -0.00016 0.00000 -0.00019 -0.00022 2.07816 R20 2.07981 0.00000 0.00000 -0.00027 -0.00030 2.07951 R21 5.49342 -0.00022 0.00000 0.03522 0.03500 5.52842 R22 4.46522 0.00002 0.00000 0.00370 0.00380 4.46902 R23 4.86535 -0.00028 0.00000 -0.00192 -0.00187 4.86348 R24 2.07970 0.00000 0.00000 -0.00046 -0.00049 2.07920 R25 2.07778 0.00013 0.00000 -0.00013 -0.00017 2.07761 R26 4.47349 0.00001 0.00000 0.00030 0.00041 4.47390 R27 5.52305 -0.00011 0.00000 -0.03610 -0.03634 5.48671 A1 2.11510 -0.00011 0.00000 0.00137 0.00138 2.11648 A2 2.09240 0.00015 0.00000 0.00040 0.00044 2.09283 A3 2.00332 -0.00008 0.00000 -0.00033 -0.00038 2.00295 A4 2.11397 0.00012 0.00000 0.00084 0.00085 2.11482 A5 2.08889 -0.00011 0.00000 -0.00020 -0.00021 2.08868 A6 2.06684 -0.00001 0.00000 -0.00035 -0.00037 2.06647 A7 2.11451 0.00024 0.00000 -0.00081 -0.00081 2.11370 A8 2.06704 -0.00004 0.00000 0.00015 0.00013 2.06717 A9 2.08901 -0.00021 0.00000 0.00010 0.00011 2.08912 A10 2.11658 -0.00012 0.00000 -0.00049 -0.00049 2.11609 A11 2.09081 0.00003 0.00000 0.00205 0.00210 2.09291 A12 2.00285 -0.00003 0.00000 0.00002 -0.00004 2.00281 A13 2.09798 -0.00022 0.00000 -0.00207 -0.00207 2.09591 A14 2.08870 0.00013 0.00000 0.00295 0.00302 2.09171 A15 2.01089 0.00001 0.00000 0.00083 0.00080 2.01169 A16 2.09246 0.00002 0.00000 0.00031 0.00037 2.09283 A17 2.09467 -0.00013 0.00000 0.00082 0.00081 2.09548 A18 2.01142 0.00002 0.00000 0.00094 0.00093 2.01235 A19 1.73419 0.00004 0.00000 0.00120 0.00104 1.73523 A20 1.55229 0.00032 0.00000 -0.00420 -0.00413 1.54816 A21 1.77838 -0.00027 0.00000 -0.00075 -0.00065 1.77774 A22 1.74183 0.00000 0.00000 -0.00694 -0.00712 1.73471 A23 1.54847 0.00026 0.00000 0.00312 0.00321 1.55168 A24 1.77569 0.00001 0.00000 0.00018 0.00026 1.77595 A25 1.91994 -0.00017 0.00000 -0.00317 -0.00347 1.91647 A26 1.58244 0.00029 0.00000 0.00426 0.00438 1.58682 A27 1.58357 0.00007 0.00000 -0.00479 -0.00470 1.57887 A28 1.91815 -0.00021 0.00000 0.00314 0.00288 1.92103 A29 1.57237 0.00021 0.00000 0.00516 0.00522 1.57759 A30 1.59325 0.00025 0.00000 -0.01325 -0.01314 1.58011 D1 0.60545 0.00019 0.00000 -0.00132 -0.00124 0.60421 D2 -2.71465 0.00020 0.00000 0.00054 0.00055 -2.71410 D3 -2.95640 0.00006 0.00000 0.00258 0.00266 -2.95374 D4 0.00668 0.00007 0.00000 0.00444 0.00445 0.01113 D5 0.00034 0.00001 0.00000 0.00515 0.00515 0.00550 D6 2.97131 -0.00009 0.00000 0.00144 0.00136 2.97267 D7 -2.96494 0.00002 0.00000 0.00331 0.00337 -2.96156 D8 0.00603 -0.00009 0.00000 -0.00041 -0.00042 0.00561 D9 -0.61309 -0.00020 0.00000 0.00925 0.00914 -0.60395 D10 2.95051 0.00011 0.00000 0.00490 0.00479 2.95530 D11 2.70125 -0.00011 0.00000 0.01300 0.01297 2.71423 D12 -0.01833 0.00020 0.00000 0.00865 0.00862 -0.00971 D13 2.67968 -0.00025 0.00000 0.03021 0.03031 2.70999 D14 -0.01131 -0.00003 0.00000 0.02475 0.02474 0.01342 D15 -0.00870 -0.00007 0.00000 0.02573 0.02572 0.01701 D16 -2.69970 0.00016 0.00000 0.02027 0.02015 -2.67955 D17 -1.04330 -0.00019 0.00000 0.00263 0.00273 -1.04056 D18 1.91979 -0.00018 0.00000 0.00449 0.00452 1.92431 D19 0.92222 -0.00015 0.00000 -0.03337 -0.03344 0.88879 D20 3.05227 -0.00009 0.00000 -0.03011 -0.03011 3.02216 D21 -1.21934 -0.00007 0.00000 -0.02920 -0.02924 -1.24858 D22 -1.19760 -0.00010 0.00000 -0.03410 -0.03417 -1.23176 D23 0.93245 -0.00005 0.00000 -0.03084 -0.03084 0.90161 D24 2.94403 -0.00002 0.00000 -0.02992 -0.02997 2.91406 D25 3.07634 -0.00007 0.00000 -0.03276 -0.03281 3.04353 D26 -1.07680 -0.00001 0.00000 -0.02950 -0.02949 -1.10629 D27 0.93478 0.00002 0.00000 -0.02859 -0.02861 0.90616 D28 1.03618 0.00008 0.00000 0.00853 0.00843 1.04461 D29 -1.93267 0.00018 0.00000 0.01229 0.01226 -1.92040 D30 -0.88384 0.00009 0.00000 -0.03740 -0.03733 -0.92117 D31 1.25701 -0.00006 0.00000 -0.03858 -0.03852 1.21848 D32 -3.01505 -0.00004 0.00000 -0.03775 -0.03774 -3.05279 D33 1.23737 0.00002 0.00000 -0.03786 -0.03779 1.19958 D34 -2.90496 -0.00013 0.00000 -0.03904 -0.03899 -2.94395 D35 -0.89384 -0.00011 0.00000 -0.03821 -0.03821 -0.93204 D36 -3.03810 0.00005 0.00000 -0.03715 -0.03711 -3.07521 D37 -0.89725 -0.00010 0.00000 -0.03833 -0.03830 -0.93555 D38 1.11387 -0.00008 0.00000 -0.03750 -0.03752 1.07635 D39 -0.02207 0.00001 0.00000 0.04110 0.04109 0.01901 D40 -1.80447 -0.00011 0.00000 0.03238 0.03243 -1.77204 D41 1.78772 0.00011 0.00000 0.02692 0.02686 1.81458 D42 -1.82111 -0.00013 0.00000 0.03893 0.03897 -1.78214 D43 1.77369 0.00006 0.00000 0.03445 0.03437 1.80806 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.063941 0.001800 NO RMS Displacement 0.018097 0.001200 NO Predicted change in Energy=-1.335962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341972 1.818768 1.231584 2 6 0 -1.715495 1.801309 1.386639 3 6 0 -2.481129 0.722784 0.933880 4 6 0 -1.888939 -0.366494 0.321041 5 6 0 -0.617716 -0.995457 1.888809 6 6 0 0.152929 0.068502 2.322952 7 1 0 -3.543751 0.676626 1.220803 8 1 0 -2.202820 2.561513 2.017845 9 1 0 1.201209 0.154472 1.999987 10 1 0 -0.090886 0.575983 3.267280 11 1 0 -1.482915 -1.327337 2.480969 12 1 0 -0.174887 -1.761387 1.234442 13 1 0 0.138751 1.373236 0.347487 14 1 0 0.257887 2.582655 1.745769 15 1 0 -1.002815 -0.248235 -0.321649 16 1 0 -2.476930 -1.275268 0.131350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382357 0.000000 3 C 2.421942 1.397999 0.000000 4 C 2.827997 2.421766 1.383035 0.000000 5 C 2.903074 3.046176 2.708607 2.114118 0.000000 6 C 2.121189 2.714831 3.048913 2.892420 1.383612 7 H 3.399410 2.152889 1.101644 2.153154 3.435662 8 H 2.152354 1.101734 2.152525 3.398660 3.896311 9 H 2.396192 3.405207 3.875459 3.555177 2.154805 10 H 2.398253 2.770847 3.343587 3.577930 2.155726 11 H 3.572211 3.322661 2.755524 2.398617 1.099713 12 H 3.584053 3.884512 3.402969 2.391234 1.100428 13 H 1.100556 2.168251 2.762376 2.671870 2.925512 14 H 1.098972 2.152606 3.408885 3.916145 3.686465 15 H 2.668661 2.761664 2.169019 1.101023 2.364902 16 H 3.916838 3.408937 2.153203 1.098902 2.573642 6 7 8 9 10 6 C 0.000000 7 H 3.905123 0.000000 8 H 3.443508 2.446666 0.000000 9 H 1.100268 4.836778 4.169122 0.000000 10 H 1.099426 4.015031 3.156530 1.858282 0.000000 11 H 2.156228 3.138619 3.981947 3.103486 2.485690 12 H 2.154254 4.158525 4.838770 2.479963 3.098836 13 H 2.367487 3.848217 3.112082 2.311918 3.035382 14 H 2.581690 4.284972 2.475793 2.617357 2.542317 15 H 2.903443 3.113018 3.848108 3.226436 3.793595 16 H 3.677634 2.476874 4.284261 4.366311 4.353664 11 12 13 14 15 11 H 0.000000 12 H 1.858270 0.000000 13 H 3.804556 3.272754 0.000000 14 H 4.342689 4.395389 1.852588 0.000000 15 H 3.041319 2.323039 2.092865 3.725255 0.000000 16 H 2.551761 2.598562 3.728683 4.996913 1.852841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413885 -1.409289 0.508213 2 6 0 -1.269975 -0.672778 -0.289016 3 6 0 -1.241345 0.724916 -0.283167 4 6 0 -0.350561 1.417988 0.516172 5 6 0 1.466495 0.665142 -0.259087 6 6 0 1.444143 -0.718233 -0.246514 7 1 0 -1.823410 1.264796 -1.046942 8 1 0 -1.869479 -1.181397 -1.060845 9 1 0 1.977913 -1.268419 0.542773 10 1 0 1.283382 -1.274966 -1.180828 11 1 0 1.310941 1.210487 -1.201302 12 1 0 2.031672 1.210763 0.511506 13 1 0 -0.113138 -1.052771 1.505043 14 1 0 -0.327149 -2.495059 0.362201 15 1 0 -0.059637 1.039408 1.508286 16 1 0 -0.220323 2.500679 0.380507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773276 3.8578087 2.4536277 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9913730865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.795287 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.429468 Diff=-0.537D+01 RMSDP= 0.583D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071724 Diff=-0.358D+00 RMSDP= 0.245D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.026315 Diff=-0.454D-01 RMSDP= 0.273D-03. It= 5 PL= 0.552D-03 DiagD=F ESCF= 3.038124 Diff= 0.118D-01 RMSDP= 0.159D-03. It= 6 PL= 0.240D-03 DiagD=F ESCF= 3.037981 Diff=-0.143D-03 RMSDP= 0.193D-03. It= 7 PL= 0.671D-04 DiagD=F ESCF= 3.037837 Diff=-0.144D-03 RMSDP= 0.560D-04. It= 8 PL= 0.388D-04 DiagD=F ESCF= 3.037873 Diff= 0.357D-04 RMSDP= 0.424D-04. 3-point extrapolation. It= 9 PL= 0.240D-04 DiagD=F ESCF= 3.037864 Diff=-0.887D-05 RMSDP= 0.862D-04. It= 10 PL= 0.807D-04 DiagD=F ESCF= 3.037856 Diff=-0.723D-05 RMSDP= 0.524D-04. It= 11 PL= 0.289D-04 DiagD=F ESCF= 3.037870 Diff= 0.135D-04 RMSDP= 0.396D-04. It= 12 PL= 0.187D-04 DiagD=F ESCF= 3.037862 Diff=-0.773D-05 RMSDP= 0.893D-04. 3-point extrapolation. It= 13 PL= 0.322D-05 DiagD=F ESCF= 3.037838 Diff=-0.245D-04 RMSDP= 0.828D-05. It= 14 PL= 0.228D-05 DiagD=F ESCF= 3.037854 Diff= 0.160D-04 RMSDP= 0.612D-05. It= 15 PL= 0.159D-05 DiagD=F ESCF= 3.037852 Diff=-0.169D-05 RMSDP= 0.136D-04. It= 16 PL= 0.787D-06 DiagD=F ESCF= 3.037851 Diff=-0.572D-06 RMSDP= 0.134D-05. 4-point extrapolation. It= 17 PL= 0.498D-06 DiagD=F ESCF= 3.037852 Diff= 0.334D-06 RMSDP= 0.102D-05. It= 18 PL= 0.466D-06 DiagD=F ESCF= 3.037852 Diff= 0.185D-07 RMSDP= 0.697D-06. It= 19 PL= 0.222D-06 DiagD=F ESCF= 3.037852 Diff=-0.273D-07 RMSDP= 0.528D-06. It= 20 PL= 0.159D-06 DiagD=F ESCF= 3.037852 Diff=-0.138D-08 RMSDP= 0.400D-06. 3-point extrapolation. It= 21 PL= 0.129D-06 DiagD=F ESCF= 3.037852 Diff=-0.789D-09 RMSDP= 0.115D-05. It= 22 PL= 0.556D-06 DiagD=F ESCF= 3.037852 Diff=-0.277D-09 RMSDP= 0.453D-06. It= 23 PL= 0.143D-06 DiagD=F ESCF= 3.037852 Diff= 0.574D-09 RMSDP= 0.342D-06. It= 24 PL= 0.104D-06 DiagD=F ESCF= 3.037852 Diff=-0.592D-09 RMSDP= 0.843D-06. It= 25 PL= 0.316D-07 DiagD=F ESCF= 3.037852 Diff=-0.213D-08 RMSDP= 0.559D-07. Energy= 0.111641181186 NIter= 26. Dipole moment= 0.214332 -0.002308 0.049790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175314 -0.000394162 0.000367703 2 6 -0.000414672 -0.000974414 -0.000548178 3 6 0.001070162 0.000527881 -0.000051468 4 6 0.000056401 0.000357953 0.000498197 5 6 -0.000203033 0.000237679 -0.000397747 6 6 -0.000232863 0.000461684 -0.000153430 7 1 0.000039401 -0.000088939 0.000066018 8 1 0.000018221 0.000014664 -0.000000570 9 1 -0.000041696 -0.000022279 0.000125827 10 1 -0.000068963 0.000001142 0.000082459 11 1 0.000283006 -0.000068964 0.000275322 12 1 -0.000213089 0.000094857 -0.000142669 13 1 -0.000004857 0.000039687 -0.000132680 14 1 0.000076595 -0.000204983 0.000042294 15 1 -0.000245428 0.000059003 -0.000057591 16 1 0.000056129 -0.000040808 0.000026511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070162 RMS 0.000306763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001145278 RMS 0.000164808 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 17 18 19 20 21 22 23 Eigenvalues --- -0.05441 0.00141 0.00747 0.01541 0.01899 Eigenvalues --- 0.02046 0.02502 0.02689 0.02902 0.03388 Eigenvalues --- 0.03644 0.03994 0.04566 0.04733 0.05090 Eigenvalues --- 0.05855 0.06434 0.07260 0.07485 0.07762 Eigenvalues --- 0.08223 0.08411 0.08533 0.09176 0.10223 Eigenvalues --- 0.15675 0.15932 0.18537 0.31428 0.32222 Eigenvalues --- 0.33718 0.34134 0.34668 0.35546 0.37103 Eigenvalues --- 0.37235 0.37279 0.37446 0.38738 0.38932 Eigenvalues --- 0.42010 0.593531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09607 0.42751 0.20685 0.18160 -0.01299 R6 R7 R8 R9 R10 1 -0.00419 0.11905 0.00342 0.01718 -0.07830 R11 R12 R13 R14 R15 1 0.00319 0.00467 0.38337 0.13545 0.21636 R16 R17 R18 R19 R20 1 -0.00917 -0.01352 -0.10127 -0.01093 -0.01546 R21 R22 R23 R24 R25 1 0.07911 0.11257 0.27555 -0.01609 -0.01363 R26 R27 A1 A2 A3 1 0.11550 0.03117 0.02981 0.02477 0.01124 A4 A5 A6 A7 A8 1 0.01834 -0.00134 -0.01567 0.02714 -0.02184 A9 A10 A11 A12 A13 1 -0.00540 0.04103 0.02030 0.01475 0.02845 A14 A15 A16 A17 A18 1 0.03461 0.01982 0.04563 0.01617 0.01567 A19 A20 A21 A22 A23 1 -0.04312 -0.13810 0.01424 -0.03304 -0.11971 A24 A25 A26 A27 A28 1 -0.03873 -0.02110 -0.10926 -0.06352 0.00913 A29 A30 D1 D2 D3 1 -0.08989 -0.10448 -0.19318 -0.18598 -0.00638 D4 D5 D6 D7 D8 1 0.00082 -0.00888 -0.01021 -0.01735 -0.01868 D9 D10 D11 D12 D13 1 0.19686 -0.01869 0.19976 -0.01579 0.22370 D14 D15 D16 D17 D18 1 0.02220 0.00927 -0.19223 -0.00852 -0.00132 D19 D20 D21 D22 D23 1 -0.00219 0.01057 0.02378 -0.00429 0.00846 D24 D25 D26 D27 D28 1 0.02168 0.01369 0.02645 0.03966 0.04274 D29 D30 D31 D32 D33 1 0.04565 0.00041 -0.02161 -0.00496 0.01769 D34 D35 D36 D37 D38 1 -0.00433 0.01233 0.00342 -0.01860 -0.00195 D39 D40 D41 D42 D43 1 0.00187 0.08592 -0.11558 0.13965 -0.07478 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02361 -0.09607 -0.00055 -0.05441 2 R2 -0.37429 0.42751 -0.00012 0.00141 3 R3 -0.23042 0.20685 0.00008 0.00747 4 R4 -0.24139 0.18160 -0.00005 0.01541 5 R5 0.01150 -0.01299 -0.00004 0.01899 6 R6 0.00984 -0.00419 -0.00017 0.02046 7 R7 -0.06905 0.11905 -0.00011 0.02502 8 R8 0.01078 0.00342 -0.00003 0.02689 9 R9 -0.12368 0.01718 -0.00008 0.02902 10 R10 0.00848 -0.07830 0.00012 0.03388 11 R11 0.01075 0.00319 0.00012 0.03644 12 R12 -0.07815 0.00467 -0.00004 0.03994 13 R13 -0.34098 0.38337 0.00001 0.04566 14 R14 -0.24116 0.13545 0.00007 0.04733 15 R15 -0.25019 0.21636 0.00019 0.05090 16 R16 0.01069 -0.00917 -0.00012 0.05855 17 R17 0.01248 -0.01352 0.00004 0.06434 18 R18 0.00742 -0.10127 0.00020 0.07260 19 R19 0.00946 -0.01093 -0.00016 0.07485 20 R20 0.01333 -0.01546 0.00011 0.07762 21 R21 -0.11237 0.07911 -0.00012 0.08223 22 R22 -0.15270 0.11257 0.00003 0.08411 23 R23 -0.31323 0.27555 -0.00002 0.08533 24 R24 0.00924 -0.01609 -0.00025 0.09176 25 R25 0.01378 -0.01363 0.00019 0.10223 26 R26 -0.15817 0.11550 0.00002 0.15675 27 R27 0.02077 0.03117 -0.00011 0.15932 28 A1 -0.00998 0.02981 0.00004 0.18537 29 A2 -0.01073 0.02477 -0.00013 0.31428 30 A3 -0.01976 0.01124 0.00037 0.32222 31 A4 0.00935 0.01834 -0.00013 0.33718 32 A5 -0.00469 -0.00134 -0.00016 0.34134 33 A6 -0.00897 -0.01567 0.00013 0.34668 34 A7 0.01263 0.02714 0.00012 0.35546 35 A8 -0.00894 -0.02184 0.00001 0.37103 36 A9 -0.00721 -0.00540 -0.00008 0.37235 37 A10 -0.00644 0.04103 0.00000 0.37279 38 A11 -0.01442 0.02030 0.00003 0.37446 39 A12 -0.01954 0.01475 -0.00017 0.38738 40 A13 -0.01100 0.02845 -0.00021 0.38932 41 A14 -0.01855 0.03461 0.00001 0.42010 42 A15 -0.01805 0.01982 -0.00132 0.59353 43 A16 -0.01542 0.04563 0.000001000.00000 44 A17 -0.00657 0.01617 0.000001000.00000 45 A18 -0.02633 0.01567 0.000001000.00000 46 A19 0.03275 -0.04312 0.000001000.00000 47 A20 0.09025 -0.13810 0.000001000.00000 48 A21 -0.02099 0.01424 0.000001000.00000 49 A22 0.03079 -0.03304 0.000001000.00000 50 A23 0.07759 -0.11971 0.000001000.00000 51 A24 -0.00652 -0.03873 0.000001000.00000 52 A25 0.05079 -0.02110 0.000001000.00000 53 A26 0.03134 -0.10926 0.000001000.00000 54 A27 0.02519 -0.06352 0.000001000.00000 55 A28 0.01171 0.00913 0.000001000.00000 56 A29 0.05313 -0.08989 0.000001000.00000 57 A30 0.04616 -0.10448 0.000001000.00000 58 D1 0.17409 -0.19318 0.000001000.00000 59 D2 0.14462 -0.18598 0.000001000.00000 60 D3 0.05622 -0.00638 0.000001000.00000 61 D4 0.02675 0.00082 0.000001000.00000 62 D5 0.00921 -0.00888 0.000001000.00000 63 D6 -0.01455 -0.01021 0.000001000.00000 64 D7 0.03793 -0.01735 0.000001000.00000 65 D8 0.01416 -0.01868 0.000001000.00000 66 D9 -0.20368 0.19686 0.000001000.00000 67 D10 -0.08646 -0.01869 0.000001000.00000 68 D11 -0.17949 0.19976 0.000001000.00000 69 D12 -0.06227 -0.01579 0.000001000.00000 70 D13 -0.16784 0.22370 0.000001000.00000 71 D14 -0.03802 0.02220 0.000001000.00000 72 D15 -0.04302 0.00927 0.000001000.00000 73 D16 0.08679 -0.19223 0.000001000.00000 74 D17 0.04856 -0.00852 0.000001000.00000 75 D18 0.01909 -0.00132 0.000001000.00000 76 D19 -0.01653 -0.00219 0.000001000.00000 77 D20 -0.00739 0.01057 0.000001000.00000 78 D21 -0.03246 0.02378 0.000001000.00000 79 D22 -0.02515 -0.00429 0.000001000.00000 80 D23 -0.01602 0.00846 0.000001000.00000 81 D24 -0.04108 0.02168 0.000001000.00000 82 D25 -0.02333 0.01369 0.000001000.00000 83 D26 -0.01420 0.02645 0.000001000.00000 84 D27 -0.03926 0.03966 0.000001000.00000 85 D28 -0.09368 0.04274 0.000001000.00000 86 D29 -0.06948 0.04565 0.000001000.00000 87 D30 0.07715 0.00041 0.000001000.00000 88 D31 0.09152 -0.02161 0.000001000.00000 89 D32 0.07453 -0.00496 0.000001000.00000 90 D33 0.08718 0.01769 0.000001000.00000 91 D34 0.10155 -0.00433 0.000001000.00000 92 D35 0.08456 0.01233 0.000001000.00000 93 D36 0.08380 0.00342 0.000001000.00000 94 D37 0.09817 -0.01860 0.000001000.00000 95 D38 0.08118 -0.00195 0.000001000.00000 96 D39 -0.03238 0.00187 0.000001000.00000 97 D40 -0.09934 0.08592 0.000001000.00000 98 D41 0.03047 -0.11558 0.000001000.00000 99 D42 -0.10087 0.13965 0.000001000.00000 100 D43 0.02394 -0.07478 0.000001000.00000 RFO step: Lambda0=5.583950535D-06 Lambda=-2.16580118D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00820143 RMS(Int)= 0.00005691 Iteration 2 RMS(Cart)= 0.00004648 RMS(Int)= 0.00001809 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61228 -0.00025 0.00000 -0.00095 -0.00093 2.61135 R2 4.00847 -0.00035 0.00000 -0.00004 -0.00005 4.00841 R3 4.52815 -0.00017 0.00000 -0.00621 -0.00619 4.52196 R4 4.53204 0.00002 0.00000 0.00869 0.00871 4.54075 R5 2.07975 0.00010 0.00000 0.00031 0.00031 2.08006 R6 2.07676 -0.00008 0.00000 -0.00021 -0.00021 2.07655 R7 2.64184 -0.00115 0.00000 -0.00109 -0.00106 2.64077 R8 2.08198 0.00000 0.00000 0.00019 0.00019 2.08217 R9 5.23614 -0.00005 0.00000 -0.00955 -0.00956 5.22658 R10 2.61356 -0.00064 0.00000 -0.00230 -0.00228 2.61128 R11 2.08181 -0.00002 0.00000 0.00017 0.00017 2.08198 R12 5.20719 -0.00010 0.00000 0.01716 0.01714 5.22432 R13 3.99510 -0.00013 0.00000 0.00790 0.00789 4.00299 R14 4.53273 0.00016 0.00000 0.00146 0.00149 4.53422 R15 4.51878 -0.00015 0.00000 0.00683 0.00685 4.52563 R16 2.08063 -0.00017 0.00000 -0.00054 -0.00054 2.08009 R17 2.07662 0.00007 0.00000 0.00013 0.00012 2.07674 R18 2.61465 -0.00009 0.00000 -0.00118 -0.00114 2.61350 R19 2.07816 -0.00011 0.00000 -0.00026 -0.00027 2.07789 R20 2.07951 0.00001 0.00000 -0.00021 -0.00021 2.07929 R21 5.52842 -0.00020 0.00000 -0.01504 -0.01508 5.51333 R22 4.46902 0.00005 0.00000 0.00298 0.00301 4.47203 R23 4.86348 -0.00011 0.00000 0.00592 0.00593 4.86940 R24 2.07920 0.00000 0.00000 -0.00014 -0.00014 2.07906 R25 2.07761 0.00009 0.00000 0.00031 0.00030 2.07792 R26 4.47390 0.00008 0.00000 0.00166 0.00168 4.47559 R27 5.48671 -0.00002 0.00000 0.02018 0.02012 5.50683 A1 2.11648 -0.00006 0.00000 0.00006 0.00006 2.11654 A2 2.09283 0.00012 0.00000 0.00116 0.00116 2.09399 A3 2.00295 -0.00006 0.00000 -0.00016 -0.00017 2.00277 A4 2.11482 0.00009 0.00000 0.00053 0.00054 2.11536 A5 2.08868 -0.00007 0.00000 -0.00064 -0.00064 2.08804 A6 2.06647 -0.00003 0.00000 -0.00036 -0.00037 2.06610 A7 2.11370 0.00017 0.00000 0.00123 0.00123 2.11493 A8 2.06717 -0.00004 0.00000 -0.00059 -0.00059 2.06658 A9 2.08912 -0.00014 0.00000 -0.00118 -0.00118 2.08794 A10 2.11609 -0.00008 0.00000 0.00043 0.00043 2.11652 A11 2.09291 0.00005 0.00000 0.00026 0.00027 2.09318 A12 2.00281 -0.00002 0.00000 -0.00004 -0.00006 2.00275 A13 2.09591 -0.00016 0.00000 -0.00064 -0.00064 2.09527 A14 2.09171 0.00013 0.00000 0.00085 0.00086 2.09258 A15 2.01169 -0.00001 0.00000 0.00036 0.00035 2.01204 A16 2.09283 0.00004 0.00000 0.00082 0.00083 2.09366 A17 2.09548 -0.00007 0.00000 -0.00072 -0.00072 2.09476 A18 2.01235 0.00000 0.00000 -0.00002 -0.00002 2.01233 A19 1.73523 0.00001 0.00000 -0.00171 -0.00174 1.73348 A20 1.54816 0.00018 0.00000 0.00084 0.00085 1.54902 A21 1.77774 -0.00020 0.00000 -0.00176 -0.00174 1.77600 A22 1.73471 0.00001 0.00000 0.00109 0.00105 1.73576 A23 1.55168 0.00013 0.00000 -0.00203 -0.00201 1.54968 A24 1.77595 -0.00002 0.00000 -0.00080 -0.00078 1.77516 A25 1.91647 -0.00007 0.00000 0.00162 0.00156 1.91802 A26 1.58682 0.00018 0.00000 -0.00297 -0.00294 1.58388 A27 1.57887 -0.00002 0.00000 -0.00004 -0.00003 1.57884 A28 1.92103 -0.00013 0.00000 -0.00145 -0.00151 1.91952 A29 1.57759 0.00008 0.00000 -0.00332 -0.00330 1.57429 A30 1.58011 0.00016 0.00000 0.00467 0.00469 1.58480 D1 0.60421 0.00012 0.00000 -0.00191 -0.00189 0.60232 D2 -2.71410 0.00008 0.00000 -0.00507 -0.00507 -2.71917 D3 -2.95374 0.00010 0.00000 0.00099 0.00101 -2.95274 D4 0.01113 0.00006 0.00000 -0.00217 -0.00217 0.00896 D5 0.00550 -0.00001 0.00000 -0.00391 -0.00391 0.00159 D6 2.97267 -0.00008 0.00000 -0.00750 -0.00751 2.96516 D7 -2.96156 0.00003 0.00000 -0.00076 -0.00074 -2.96231 D8 0.00561 -0.00003 0.00000 -0.00435 -0.00435 0.00126 D9 -0.60395 -0.00013 0.00000 -0.00039 -0.00041 -0.60436 D10 2.95530 0.00001 0.00000 -0.00218 -0.00220 2.95310 D11 2.71423 -0.00007 0.00000 0.00318 0.00317 2.71740 D12 -0.00971 0.00007 0.00000 0.00139 0.00138 -0.00833 D13 2.70999 -0.00019 0.00000 -0.01118 -0.01116 2.69883 D14 0.01342 -0.00009 0.00000 -0.01137 -0.01137 0.00205 D15 0.01701 -0.00010 0.00000 -0.01270 -0.01270 0.00431 D16 -2.67955 0.00000 0.00000 -0.01289 -0.01291 -2.69247 D17 -1.04056 -0.00009 0.00000 -0.00186 -0.00184 -1.04240 D18 1.92431 -0.00013 0.00000 -0.00502 -0.00501 1.91930 D19 0.88879 -0.00009 0.00000 0.01521 0.01520 0.90399 D20 3.02216 -0.00005 0.00000 0.01431 0.01431 3.03647 D21 -1.24858 -0.00004 0.00000 0.01431 0.01430 -1.23428 D22 -1.23176 -0.00006 0.00000 0.01513 0.01512 -1.21664 D23 0.90161 -0.00002 0.00000 0.01423 0.01423 0.91584 D24 2.91406 -0.00001 0.00000 0.01423 0.01422 2.92827 D25 3.04353 -0.00002 0.00000 0.01524 0.01524 3.05877 D26 -1.10629 0.00002 0.00000 0.01434 0.01435 -1.09194 D27 0.90616 0.00002 0.00000 0.01434 0.01433 0.92050 D28 1.04461 0.00001 0.00000 -0.00203 -0.00205 1.04255 D29 -1.92040 0.00007 0.00000 0.00154 0.00153 -1.91887 D30 -0.92117 0.00013 0.00000 0.01673 0.01675 -0.90442 D31 1.21848 0.00002 0.00000 0.01514 0.01515 1.23364 D32 -3.05279 0.00002 0.00000 0.01545 0.01546 -3.03734 D33 1.19958 0.00008 0.00000 0.01689 0.01691 1.21649 D34 -2.94395 -0.00003 0.00000 0.01530 0.01531 -2.92864 D35 -0.93204 -0.00004 0.00000 0.01561 0.01561 -0.91643 D36 -3.07521 0.00008 0.00000 0.01634 0.01635 -3.05886 D37 -0.93555 -0.00003 0.00000 0.01474 0.01475 -0.92080 D38 1.07635 -0.00003 0.00000 0.01505 0.01505 1.09140 D39 0.01901 -0.00006 0.00000 -0.01888 -0.01888 0.00013 D40 -1.77204 -0.00009 0.00000 -0.01415 -0.01413 -1.78617 D41 1.81458 0.00001 0.00000 -0.01433 -0.01435 1.80023 D42 -1.78214 -0.00016 0.00000 -0.01592 -0.01591 -1.79805 D43 1.80806 -0.00007 0.00000 -0.01744 -0.01745 1.79062 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.032133 0.001800 NO RMS Displacement 0.008206 0.001200 NO Predicted change in Energy=-8.134597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339773 1.816596 1.227990 2 6 0 -1.712798 1.802428 1.383407 3 6 0 -2.481051 0.724775 0.934765 4 6 0 -1.894418 -0.365711 0.321450 5 6 0 -0.611934 -0.996041 1.885126 6 6 0 0.148621 0.070455 2.328803 7 1 0 -3.541869 0.679015 1.228696 8 1 0 -2.197531 2.564198 2.014898 9 1 0 1.199607 0.163139 2.016937 10 1 0 -0.107890 0.574490 3.271799 11 1 0 -1.474769 -1.339642 2.473775 12 1 0 -0.162960 -1.752364 1.223998 13 1 0 0.140050 1.365625 0.345957 14 1 0 0.262862 2.579773 1.739742 15 1 0 -1.011099 -0.250791 -0.325207 16 1 0 -2.484527 -1.274277 0.137053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381865 0.000000 3 C 2.421389 1.397437 0.000000 4 C 2.828639 2.421066 1.381829 0.000000 5 C 2.901176 3.048779 2.712562 2.118292 0.000000 6 C 2.121161 2.712634 3.047401 2.897191 1.383007 7 H 3.398162 2.152090 1.101736 2.151428 3.438202 8 H 2.151603 1.101836 2.151871 3.397648 3.899521 9 H 2.392917 3.401578 3.877342 3.567541 2.154704 10 H 2.402863 2.765789 3.334098 3.574943 2.154876 11 H 3.577993 3.334391 2.764593 2.399406 1.099570 12 H 3.573339 3.881231 3.404911 2.394858 1.100315 13 H 1.100721 2.167981 2.761803 2.671551 2.917530 14 H 1.098862 2.152782 3.408529 3.916795 3.684134 15 H 2.671552 2.761784 2.167952 1.100738 2.366495 16 H 3.917092 3.408090 2.152339 1.098965 2.576777 6 7 8 9 10 6 C 0.000000 7 H 3.898756 0.000000 8 H 3.438273 2.445255 0.000000 9 H 1.100192 4.834154 4.160005 0.000000 10 H 1.099587 3.997175 3.147275 1.858343 0.000000 11 H 2.155177 3.146125 3.996614 3.101506 2.483768 12 H 2.154147 4.162770 4.837118 2.480825 3.100125 13 H 2.368378 3.848010 3.112270 2.315342 3.041039 14 H 2.580061 4.283693 2.475780 2.606616 2.550650 15 H 2.914090 3.111904 3.848100 3.247183 3.799385 16 H 3.680427 2.474875 4.282822 4.378696 4.346605 11 12 13 14 15 11 H 0.000000 12 H 1.858259 0.000000 13 H 3.801805 3.253402 0.000000 14 H 4.349710 4.383460 1.852532 0.000000 15 H 3.038896 2.318209 2.094852 3.728147 0.000000 16 H 2.546401 2.607622 3.728422 4.997045 1.852620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399556 -1.411204 0.511676 2 6 0 -1.263155 -0.685616 -0.286616 3 6 0 -1.248300 0.711741 -0.285734 4 6 0 -0.368014 1.417258 0.512261 5 6 0 1.463831 0.677245 -0.251862 6 6 0 1.449188 -0.705684 -0.252333 7 1 0 -1.830987 1.242569 -1.055487 8 1 0 -1.856212 -1.202555 -1.058043 9 1 0 1.988582 -1.261083 0.529338 10 1 0 1.287801 -1.253826 -1.191793 11 1 0 1.312221 1.229821 -1.190333 12 1 0 2.018615 1.219560 0.528395 13 1 0 -0.099617 -1.047842 1.506458 14 1 0 -0.301166 -2.496357 0.369332 15 1 0 -0.075901 1.046876 1.506802 16 1 0 -0.247299 2.500398 0.370978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771892 3.8558064 2.4527422 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9902834022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.790151 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.428421 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071300 Diff=-0.357D+00 RMSDP= 0.244D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.026070 Diff=-0.452D-01 RMSDP= 0.268D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037850 Diff= 0.118D-01 RMSDP= 0.154D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037713 Diff=-0.137D-03 RMSDP= 0.186D-03. It= 7 PL= 0.647D-04 DiagD=F ESCF= 3.037579 Diff=-0.135D-03 RMSDP= 0.537D-04. It= 8 PL= 0.371D-04 DiagD=F ESCF= 3.037613 Diff= 0.338D-04 RMSDP= 0.406D-04. 3-point extrapolation. It= 9 PL= 0.227D-04 DiagD=F ESCF= 3.037604 Diff=-0.815D-05 RMSDP= 0.812D-04. It= 10 PL= 0.757D-04 DiagD=F ESCF= 3.037597 Diff=-0.700D-05 RMSDP= 0.506D-04. It= 11 PL= 0.275D-04 DiagD=F ESCF= 3.037610 Diff= 0.129D-04 RMSDP= 0.382D-04. It= 12 PL= 0.177D-04 DiagD=F ESCF= 3.037603 Diff=-0.719D-05 RMSDP= 0.845D-04. 3-point extrapolation. It= 13 PL= 0.312D-05 DiagD=F ESCF= 3.037581 Diff=-0.221D-04 RMSDP= 0.829D-05. It= 14 PL= 0.223D-05 DiagD=F ESCF= 3.037595 Diff= 0.143D-04 RMSDP= 0.610D-05. It= 15 PL= 0.151D-05 DiagD=F ESCF= 3.037594 Diff=-0.160D-05 RMSDP= 0.134D-04. It= 16 PL= 0.773D-06 DiagD=F ESCF= 3.037593 Diff=-0.557D-06 RMSDP= 0.136D-05. 4-point extrapolation. It= 17 PL= 0.501D-06 DiagD=F ESCF= 3.037594 Diff= 0.322D-06 RMSDP= 0.104D-05. It= 18 PL= 0.449D-06 DiagD=F ESCF= 3.037594 Diff= 0.184D-07 RMSDP= 0.710D-06. It= 19 PL= 0.225D-06 DiagD=F ESCF= 3.037594 Diff=-0.275D-07 RMSDP= 0.537D-06. It= 20 PL= 0.160D-06 DiagD=F ESCF= 3.037594 Diff=-0.141D-08 RMSDP= 0.407D-06. 3-point extrapolation. It= 21 PL= 0.128D-06 DiagD=F ESCF= 3.037594 Diff=-0.827D-09 RMSDP= 0.114D-05. It= 22 PL= 0.538D-06 DiagD=F ESCF= 3.037594 Diff=-0.301D-09 RMSDP= 0.463D-06. It= 23 PL= 0.147D-06 DiagD=F ESCF= 3.037594 Diff= 0.619D-09 RMSDP= 0.349D-06. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.037594 Diff=-0.603D-09 RMSDP= 0.894D-06. It= 25 PL= 0.326D-07 DiagD=F ESCF= 3.037594 Diff=-0.236D-08 RMSDP= 0.487D-07. Energy= 0.111631694455 NIter= 26. Dipole moment= 0.215167 -0.002356 0.049059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198006 0.000017220 -0.000050209 2 6 0.000243018 0.000031300 0.000081952 3 6 0.000111672 -0.000112639 0.000070700 4 6 -0.000099564 -0.000076207 -0.000277358 5 6 0.000199191 0.000123394 0.000191623 6 6 -0.000076809 -0.000174984 0.000099966 7 1 -0.000066873 0.000033544 0.000001377 8 1 -0.000007313 0.000049619 -0.000041099 9 1 -0.000017357 0.000067777 0.000007499 10 1 -0.000020240 0.000063728 -0.000053570 11 1 0.000036989 -0.000028139 0.000101306 12 1 -0.000224724 0.000096490 -0.000160699 13 1 -0.000019689 0.000028772 -0.000017558 14 1 0.000045454 -0.000094793 0.000056190 15 1 -0.000016143 0.000023469 -0.000044653 16 1 0.000110394 -0.000048551 0.000034533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277358 RMS 0.000104497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182762 RMS 0.000045141 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 17 18 19 20 21 22 23 24 Eigenvalues --- -0.05425 0.00138 0.00719 0.01537 0.01894 Eigenvalues --- 0.02041 0.02486 0.02686 0.02897 0.03343 Eigenvalues --- 0.03631 0.03995 0.04597 0.04734 0.05060 Eigenvalues --- 0.05847 0.06443 0.07230 0.07471 0.07758 Eigenvalues --- 0.08231 0.08423 0.08529 0.09151 0.10206 Eigenvalues --- 0.15663 0.15925 0.18543 0.31446 0.32255 Eigenvalues --- 0.33692 0.34167 0.34680 0.35540 0.37110 Eigenvalues --- 0.37234 0.37289 0.37470 0.38736 0.38940 Eigenvalues --- 0.41996 0.595561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10061 0.42366 0.20065 0.18128 -0.01288 R6 R7 R8 R9 R10 1 -0.00481 0.11731 0.00367 0.01309 -0.07891 R11 R12 R13 R14 R15 1 0.00440 0.00567 0.38760 0.14555 0.20331 R16 R17 R18 R19 R20 1 -0.00988 -0.01378 -0.10300 -0.01119 -0.01584 R21 R22 R23 R24 R25 1 0.07605 0.11837 0.27465 -0.01610 -0.01337 R26 R27 A1 A2 A3 1 0.11817 0.04041 0.02934 0.02703 0.01045 A4 A5 A6 A7 A8 1 0.01869 -0.00213 -0.01520 0.02880 -0.02352 A9 A10 A11 A12 A13 1 -0.00529 0.03923 0.02509 0.01367 0.02481 A14 A15 A16 A17 A18 1 0.03999 0.01906 0.04672 0.01683 0.01454 A19 A20 A21 A22 A23 1 -0.04303 -0.13490 0.00701 -0.03755 -0.11838 A24 A25 A26 A27 A28 1 -0.04149 -0.01898 -0.10560 -0.07263 0.00748 A29 A30 D1 D2 D3 1 -0.09123 -0.10313 -0.19087 -0.18363 0.00013 D4 D5 D6 D7 D8 1 0.00737 -0.01143 -0.01214 -0.01983 -0.02054 D9 D10 D11 D12 D13 1 0.19900 -0.02276 0.20148 -0.02027 0.22024 D14 D15 D16 D17 D18 1 0.01735 0.00272 -0.20017 -0.00996 -0.00272 D19 D20 D21 D22 D23 1 0.00088 0.01413 0.02602 -0.00153 0.01171 D24 D25 D26 D27 D28 1 0.02360 0.01687 0.03012 0.04201 0.04325 D29 D30 D31 D32 D33 1 0.04573 0.00322 -0.02056 -0.00442 0.01862 D34 D35 D36 D37 D38 1 -0.00516 0.01098 0.00366 -0.02013 -0.00398 D39 D40 D41 D42 D43 1 0.00036 0.08676 -0.11614 0.13385 -0.08367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02320 -0.10061 0.00009 -0.05425 2 R2 -0.37365 0.42366 -0.00002 0.00138 3 R3 -0.23131 0.20065 0.00002 0.00719 4 R4 -0.23910 0.18128 -0.00003 0.01537 5 R5 0.01156 -0.01288 -0.00001 0.01894 6 R6 0.00978 -0.00481 0.00002 0.02041 7 R7 -0.06884 0.11731 -0.00002 0.02486 8 R8 0.01079 0.00367 0.00000 0.02686 9 R9 -0.12513 0.01309 -0.00007 0.02897 10 R10 0.00843 -0.07891 0.00008 0.03343 11 R11 0.01075 0.00440 0.00008 0.03631 12 R12 -0.07488 0.00567 0.00007 0.03995 13 R13 -0.33908 0.38760 -0.00011 0.04597 14 R14 -0.24063 0.14555 -0.00002 0.04734 15 R15 -0.24823 0.20331 0.00012 0.05060 16 R16 0.01042 -0.00988 -0.00009 0.05847 17 R17 0.01242 -0.01378 0.00004 0.06443 18 R18 0.00729 -0.10300 -0.00013 0.07230 19 R19 0.00935 -0.01119 -0.00006 0.07471 20 R20 0.01313 -0.01584 0.00002 0.07758 21 R21 -0.11519 0.07605 0.00004 0.08231 22 R22 -0.15183 0.11837 -0.00008 0.08423 23 R23 -0.31156 0.27465 -0.00004 0.08529 24 R24 0.00928 -0.01610 -0.00014 0.09151 25 R25 0.01365 -0.01337 0.00007 0.10206 26 R26 -0.15743 0.11817 -0.00003 0.15663 27 R27 0.02423 0.04041 0.00002 0.15925 28 A1 -0.01007 0.02934 -0.00009 0.18543 29 A2 -0.01021 0.02703 0.00007 0.31446 30 A3 -0.01968 0.01045 -0.00012 0.32255 31 A4 0.00925 0.01869 0.00008 0.33692 32 A5 -0.00475 -0.00213 0.00013 0.34167 33 A6 -0.00895 -0.01520 -0.00012 0.34680 34 A7 0.01317 0.02880 0.00004 0.35540 35 A8 -0.00924 -0.02352 0.00002 0.37110 36 A9 -0.00761 -0.00529 -0.00003 0.37234 37 A10 -0.00619 0.03923 0.00005 0.37289 38 A11 -0.01438 0.02509 0.00007 0.37470 39 A12 -0.01946 0.01367 0.00000 0.38736 40 A13 -0.01099 0.02481 -0.00001 0.38940 41 A14 -0.01839 0.03999 0.00005 0.41996 42 A15 -0.01787 0.01906 -0.00002 0.59556 43 A16 -0.01492 0.04672 0.000001000.00000 44 A17 -0.00694 0.01683 0.000001000.00000 45 A18 -0.02634 0.01454 0.000001000.00000 46 A19 0.03236 -0.04303 0.000001000.00000 47 A20 0.09036 -0.13490 0.000001000.00000 48 A21 -0.02131 0.00701 0.000001000.00000 49 A22 0.03069 -0.03755 0.000001000.00000 50 A23 0.07720 -0.11838 0.000001000.00000 51 A24 -0.00648 -0.04149 0.000001000.00000 52 A25 0.05072 -0.01898 0.000001000.00000 53 A26 0.03073 -0.10560 0.000001000.00000 54 A27 0.02546 -0.07263 0.000001000.00000 55 A28 0.01128 0.00748 0.000001000.00000 56 A29 0.05220 -0.09123 0.000001000.00000 57 A30 0.04729 -0.10313 0.000001000.00000 58 D1 0.17357 -0.19087 0.000001000.00000 59 D2 0.14360 -0.18363 0.000001000.00000 60 D3 0.05626 0.00013 0.000001000.00000 61 D4 0.02629 0.00737 0.000001000.00000 62 D5 0.00851 -0.01143 0.000001000.00000 63 D6 -0.01594 -0.01214 0.000001000.00000 64 D7 0.03772 -0.01983 0.000001000.00000 65 D8 0.01327 -0.02054 0.000001000.00000 66 D9 -0.20383 0.19900 0.000001000.00000 67 D10 -0.08705 -0.02276 0.000001000.00000 68 D11 -0.17895 0.20148 0.000001000.00000 69 D12 -0.06217 -0.02027 0.000001000.00000 70 D13 -0.16987 0.22024 0.000001000.00000 71 D14 -0.04033 0.01735 0.000001000.00000 72 D15 -0.04552 0.00272 0.000001000.00000 73 D16 0.08402 -0.20017 0.000001000.00000 74 D17 0.04819 -0.00996 0.000001000.00000 75 D18 0.01822 -0.00272 0.000001000.00000 76 D19 -0.01413 0.00088 0.000001000.00000 77 D20 -0.00521 0.01413 0.000001000.00000 78 D21 -0.03016 0.02602 0.000001000.00000 79 D22 -0.02252 -0.00153 0.000001000.00000 80 D23 -0.01360 0.01171 0.000001000.00000 81 D24 -0.03855 0.02360 0.000001000.00000 82 D25 -0.02064 0.01687 0.000001000.00000 83 D26 -0.01172 0.03012 0.000001000.00000 84 D27 -0.03667 0.04201 0.000001000.00000 85 D28 -0.09426 0.04325 0.000001000.00000 86 D29 -0.06938 0.04573 0.000001000.00000 87 D30 0.08023 0.00322 0.000001000.00000 88 D31 0.09415 -0.02056 0.000001000.00000 89 D32 0.07721 -0.00442 0.000001000.00000 90 D33 0.09038 0.01862 0.000001000.00000 91 D34 0.10431 -0.00516 0.000001000.00000 92 D35 0.08736 0.01098 0.000001000.00000 93 D36 0.08687 0.00366 0.000001000.00000 94 D37 0.10080 -0.02013 0.000001000.00000 95 D38 0.08386 -0.00398 0.000001000.00000 96 D39 -0.03656 0.00036 0.000001000.00000 97 D40 -0.10231 0.08676 0.000001000.00000 98 D41 0.02723 -0.11614 0.000001000.00000 99 D42 -0.10412 0.13385 0.000001000.00000 100 D43 0.02023 -0.08367 0.000001000.00000 RFO step: Lambda0=1.443059109D-07 Lambda=-2.78312069D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160698 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 -0.00018 0.00000 -0.00031 -0.00031 2.61104 R2 4.00841 0.00001 0.00000 -0.00173 -0.00173 4.00668 R3 4.52196 -0.00003 0.00000 -0.00277 -0.00277 4.51918 R4 4.54075 0.00000 0.00000 0.00035 0.00035 4.54111 R5 2.08006 -0.00001 0.00000 0.00001 0.00001 2.08007 R6 2.07655 -0.00001 0.00000 -0.00004 -0.00004 2.07651 R7 2.64077 0.00010 0.00000 0.00007 0.00007 2.64084 R8 2.08217 0.00001 0.00000 0.00001 0.00001 2.08217 R9 5.22658 -0.00005 0.00000 -0.00237 -0.00237 5.22422 R10 2.61128 0.00004 0.00000 0.00033 0.00033 2.61161 R11 2.08198 0.00006 0.00000 0.00017 0.00017 2.08215 R12 5.22432 -0.00001 0.00000 0.00340 0.00340 5.22772 R13 4.00299 0.00006 0.00000 0.00063 0.00063 4.00363 R14 4.53422 0.00010 0.00000 0.00142 0.00142 4.53564 R15 4.52563 -0.00015 0.00000 -0.00233 -0.00233 4.52330 R16 2.08009 -0.00001 0.00000 0.00003 0.00003 2.08013 R17 2.07674 -0.00002 0.00000 -0.00002 -0.00002 2.07672 R18 2.61350 -0.00011 0.00000 -0.00001 -0.00001 2.61349 R19 2.07789 -0.00001 0.00000 0.00007 0.00007 2.07796 R20 2.07929 0.00001 0.00000 -0.00006 -0.00006 2.07923 R21 5.51333 -0.00004 0.00000 -0.00316 -0.00316 5.51018 R22 4.47203 0.00004 0.00000 0.00112 0.00112 4.47315 R23 4.86940 0.00000 0.00000 -0.00049 -0.00049 4.86891 R24 2.07906 0.00000 0.00000 0.00005 0.00005 2.07911 R25 2.07792 0.00000 0.00000 0.00003 0.00003 2.07794 R26 4.47559 0.00004 0.00000 0.00032 0.00032 4.47590 R27 5.50683 0.00005 0.00000 0.00442 0.00442 5.51125 A1 2.11654 0.00000 0.00000 -0.00023 -0.00023 2.11631 A2 2.09399 0.00003 0.00000 0.00030 0.00030 2.09429 A3 2.00277 -0.00001 0.00000 0.00001 0.00001 2.00278 A4 2.11536 -0.00001 0.00000 -0.00014 -0.00014 2.11522 A5 2.08804 0.00000 0.00000 0.00000 0.00000 2.08804 A6 2.06610 0.00001 0.00000 0.00019 0.00019 2.06629 A7 2.11493 0.00003 0.00000 0.00016 0.00016 2.11508 A8 2.06658 -0.00004 0.00000 -0.00020 -0.00020 2.06637 A9 2.08794 0.00002 0.00000 0.00017 0.00017 2.08812 A10 2.11652 -0.00002 0.00000 -0.00026 -0.00026 2.11626 A11 2.09318 0.00007 0.00000 0.00071 0.00071 2.09389 A12 2.00275 -0.00002 0.00000 -0.00019 -0.00019 2.00256 A13 2.09527 -0.00003 0.00000 -0.00038 -0.00038 2.09490 A14 2.09258 0.00006 0.00000 0.00070 0.00070 2.09328 A15 2.01204 -0.00002 0.00000 -0.00014 -0.00014 2.01189 A16 2.09366 0.00001 0.00000 0.00028 0.00029 2.09394 A17 2.09476 0.00002 0.00000 0.00000 0.00000 2.09476 A18 2.01233 -0.00003 0.00000 -0.00025 -0.00025 2.01208 A19 1.73348 0.00002 0.00000 -0.00003 -0.00003 1.73345 A20 1.54902 0.00002 0.00000 0.00099 0.00099 1.55001 A21 1.77600 -0.00008 0.00000 -0.00116 -0.00116 1.77483 A22 1.73576 -0.00007 0.00000 -0.00036 -0.00036 1.73540 A23 1.54968 0.00000 0.00000 0.00029 0.00029 1.54997 A24 1.77516 -0.00003 0.00000 -0.00063 -0.00063 1.77453 A25 1.91802 0.00004 0.00000 0.00059 0.00059 1.91861 A26 1.58388 0.00002 0.00000 0.00045 0.00045 1.58432 A27 1.57884 -0.00012 0.00000 -0.00156 -0.00156 1.57728 A28 1.91952 0.00000 0.00000 -0.00045 -0.00046 1.91906 A29 1.57429 -0.00002 0.00000 -0.00068 -0.00068 1.57361 A30 1.58480 -0.00001 0.00000 0.00103 0.00103 1.58583 D1 0.60232 0.00003 0.00000 0.00088 0.00088 0.60320 D2 -2.71917 0.00003 0.00000 0.00128 0.00128 -2.71789 D3 -2.95274 0.00007 0.00000 0.00109 0.00109 -2.95164 D4 0.00896 0.00007 0.00000 0.00148 0.00148 0.01044 D5 0.00159 -0.00002 0.00000 -0.00135 -0.00135 0.00024 D6 2.96516 -0.00001 0.00000 -0.00053 -0.00053 2.96463 D7 -2.96231 -0.00001 0.00000 -0.00172 -0.00172 -2.96403 D8 0.00126 0.00000 0.00000 -0.00090 -0.00090 0.00036 D9 -0.60436 0.00003 0.00000 -0.00017 -0.00017 -0.60453 D10 2.95310 -0.00007 0.00000 -0.00084 -0.00084 2.95225 D11 2.71740 0.00003 0.00000 -0.00096 -0.00096 2.71644 D12 -0.00833 -0.00007 0.00000 -0.00163 -0.00163 -0.00996 D13 2.69883 0.00001 0.00000 -0.00298 -0.00298 2.69585 D14 0.00205 -0.00002 0.00000 -0.00301 -0.00301 -0.00096 D15 0.00431 -0.00004 0.00000 -0.00341 -0.00341 0.00090 D16 -2.69247 -0.00006 0.00000 -0.00345 -0.00345 -2.69591 D17 -1.04240 0.00000 0.00000 -0.00023 -0.00023 -1.04263 D18 1.91930 0.00000 0.00000 0.00016 0.00016 1.91946 D19 0.90399 0.00001 0.00000 0.00293 0.00293 0.90691 D20 3.03647 0.00002 0.00000 0.00284 0.00284 3.03931 D21 -1.23428 -0.00001 0.00000 0.00258 0.00258 -1.23170 D22 -1.21664 0.00001 0.00000 0.00299 0.00298 -1.21366 D23 0.91584 0.00001 0.00000 0.00289 0.00289 0.91873 D24 2.92827 -0.00001 0.00000 0.00264 0.00264 2.93092 D25 3.05877 0.00002 0.00000 0.00285 0.00285 3.06161 D26 -1.09194 0.00003 0.00000 0.00275 0.00275 -1.08918 D27 0.92050 0.00000 0.00000 0.00250 0.00250 0.92300 D28 1.04255 -0.00002 0.00000 -0.00010 -0.00010 1.04245 D29 -1.91887 -0.00002 0.00000 -0.00090 -0.00090 -1.91977 D30 -0.90442 0.00002 0.00000 0.00279 0.00279 -0.90163 D31 1.23364 0.00001 0.00000 0.00272 0.00272 1.23635 D32 -3.03734 -0.00001 0.00000 0.00255 0.00255 -3.03479 D33 1.21649 0.00000 0.00000 0.00254 0.00254 1.21903 D34 -2.92864 -0.00001 0.00000 0.00247 0.00247 -2.92617 D35 -0.91643 -0.00003 0.00000 0.00231 0.00231 -0.91412 D36 -3.05886 -0.00002 0.00000 0.00236 0.00236 -3.05650 D37 -0.92080 -0.00003 0.00000 0.00229 0.00229 -0.91851 D38 1.09140 -0.00005 0.00000 0.00213 0.00213 1.09353 D39 0.00013 0.00003 0.00000 -0.00323 -0.00323 -0.00309 D40 -1.78617 0.00005 0.00000 -0.00220 -0.00220 -1.78838 D41 1.80023 0.00003 0.00000 -0.00224 -0.00224 1.79800 D42 -1.79805 -0.00002 0.00000 -0.00400 -0.00400 -1.80205 D43 1.79062 -0.00006 0.00000 -0.00444 -0.00444 1.78618 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005757 0.001800 NO RMS Displacement 0.001607 0.001200 NO Predicted change in Energy=-1.319219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339344 1.815662 1.227665 2 6 0 -1.712208 1.802514 1.383140 3 6 0 -2.481040 0.724861 0.935376 4 6 0 -1.895258 -0.365961 0.321453 5 6 0 -0.611091 -0.995813 1.884394 6 6 0 0.147750 0.071148 2.329867 7 1 0 -3.541822 0.679823 1.229894 8 1 0 -2.196457 2.565358 2.013712 9 1 0 1.199230 0.165193 2.019984 10 1 0 -0.110829 0.574529 3.272664 11 1 0 -1.472887 -1.341978 2.473137 12 1 0 -0.161918 -1.750040 1.221066 13 1 0 0.139866 1.364293 0.345498 14 1 0 0.264166 2.578114 1.739423 15 1 0 -1.012710 -0.251004 -0.326279 16 1 0 -2.484928 -1.275029 0.138195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381702 0.000000 3 C 2.421186 1.397473 0.000000 4 C 2.828704 2.421357 1.382004 0.000000 5 C 2.899919 3.048663 2.712575 2.118627 0.000000 6 C 2.120245 2.711708 3.046717 2.898046 1.383001 7 H 3.397940 2.152070 1.101829 2.151767 3.438795 8 H 2.151461 1.101839 2.152029 3.398102 3.900263 9 H 2.391449 3.400421 3.877370 3.569732 2.154897 10 H 2.403050 2.764536 3.332179 3.574682 2.154884 11 H 3.578661 3.336645 2.766389 2.400157 1.099610 12 H 3.570119 3.879472 3.403686 2.393625 1.100281 13 H 1.100725 2.167699 2.761518 2.671346 2.915860 14 H 1.098842 2.152800 3.408401 3.916801 3.682396 15 H 2.671941 2.761946 2.167966 1.100755 2.367089 16 H 3.916994 3.408556 2.152922 1.098953 2.576517 6 7 8 9 10 6 C 0.000000 7 H 3.897866 0.000000 8 H 3.437491 2.445326 0.000000 9 H 1.100220 4.833907 4.158308 0.000000 10 H 1.099600 3.994459 3.146141 1.858230 0.000000 11 H 2.154975 3.148623 4.000238 3.101149 2.483434 12 H 2.154544 4.162698 4.836351 2.481756 3.100851 13 H 2.368546 3.847789 3.111897 2.316031 3.042183 14 H 2.578188 4.283535 2.475897 2.602930 2.550647 15 H 2.916429 3.111996 3.848209 3.251284 3.800957 16 H 3.680572 2.475940 4.283615 4.380455 4.345354 11 12 13 14 15 11 H 0.000000 12 H 1.858180 0.000000 13 H 3.801543 3.249117 0.000000 14 H 4.350036 4.379857 1.852522 0.000000 15 H 3.039526 2.316297 2.094970 3.728463 0.000000 16 H 2.545715 2.606649 3.728075 4.996815 1.852509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394854 -1.411628 0.512436 2 6 0 -1.260958 -0.689554 -0.286047 3 6 0 -1.250150 0.707878 -0.286506 4 6 0 -0.372526 1.416988 0.511539 5 6 0 1.462057 0.680954 -0.250789 6 6 0 1.450524 -0.701996 -0.253358 7 1 0 -1.834497 1.236122 -1.056910 8 1 0 -1.853162 -1.209133 -1.056360 9 1 0 1.991589 -1.257654 0.527012 10 1 0 1.289733 -1.249078 -1.193553 11 1 0 1.311352 1.234257 -1.189024 12 1 0 2.013223 1.224003 0.531471 13 1 0 -0.096251 -1.046516 1.506983 14 1 0 -0.292308 -2.496459 0.370733 15 1 0 -0.080389 1.048394 1.506755 16 1 0 -0.253846 2.500207 0.369241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768876 3.8568390 2.4531661 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9944087902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788163 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427533 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070880 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025959 Diff=-0.449D-01 RMSDP= 0.246D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037732 Diff= 0.118D-01 RMSDP= 0.133D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037626 Diff=-0.106D-03 RMSDP= 0.153D-03. It= 7 PL= 0.590D-04 DiagD=F ESCF= 3.037533 Diff=-0.932D-04 RMSDP= 0.427D-04. It= 8 PL= 0.330D-04 DiagD=F ESCF= 3.037558 Diff= 0.249D-04 RMSDP= 0.322D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037553 Diff=-0.513D-05 RMSDP= 0.616D-04. It= 10 PL= 0.642D-04 DiagD=F ESCF= 3.037548 Diff=-0.506D-05 RMSDP= 0.409D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037557 Diff= 0.919D-05 RMSDP= 0.308D-04. It= 12 PL= 0.152D-04 DiagD=F ESCF= 3.037552 Diff=-0.470D-05 RMSDP= 0.650D-04. 3-point extrapolation. It= 13 PL= 0.262D-05 DiagD=F ESCF= 3.037539 Diff=-0.133D-04 RMSDP= 0.749D-05. It= 14 PL= 0.198D-05 DiagD=F ESCF= 3.037547 Diff= 0.828D-05 RMSDP= 0.547D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037546 Diff=-0.112D-05 RMSDP= 0.117D-04. It= 16 PL= 0.671D-06 DiagD=F ESCF= 3.037546 Diff=-0.425D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.447D-06 DiagD=F ESCF= 3.037546 Diff= 0.238D-06 RMSDP= 0.999D-06. It= 18 PL= 0.422D-06 DiagD=F ESCF= 3.037546 Diff= 0.147D-07 RMSDP= 0.687D-06. It= 19 PL= 0.218D-06 DiagD=F ESCF= 3.037546 Diff=-0.231D-07 RMSDP= 0.521D-06. It= 20 PL= 0.147D-06 DiagD=F ESCF= 3.037546 Diff=-0.133D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.125D-06 DiagD=F ESCF= 3.037546 Diff=-0.758D-09 RMSDP= 0.109D-05. It= 22 PL= 0.528D-06 DiagD=F ESCF= 3.037546 Diff=-0.304D-09 RMSDP= 0.449D-06. It= 23 PL= 0.141D-06 DiagD=F ESCF= 3.037546 Diff= 0.585D-09 RMSDP= 0.339D-06. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.037546 Diff=-0.556D-09 RMSDP= 0.880D-06. It= 25 PL= 0.364D-07 DiagD=F ESCF= 3.037546 Diff=-0.229D-08 RMSDP= 0.441D-07. Energy= 0.111629940514 NIter= 26. Dipole moment= 0.214968 -0.001902 0.049344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088080 -0.000025302 -0.000035154 2 6 -0.000082946 -0.000036477 0.000052010 3 6 0.000086430 -0.000155060 -0.000037080 4 6 -0.000080265 0.000076853 -0.000066791 5 6 0.000082897 0.000069452 0.000145521 6 6 -0.000011579 -0.000092243 0.000017008 7 1 0.000003646 0.000002711 -0.000009168 8 1 -0.000018844 0.000014979 -0.000015138 9 1 -0.000019850 0.000032876 0.000000313 10 1 -0.000013890 0.000020591 -0.000026954 11 1 0.000014405 -0.000002533 0.000047180 12 1 -0.000126624 0.000065385 -0.000083494 13 1 0.000005841 0.000017326 -0.000022642 14 1 0.000033188 -0.000025518 0.000027445 15 1 -0.000018178 0.000029267 -0.000028303 16 1 0.000057690 0.000007693 0.000035247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155060 RMS 0.000056913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141363 RMS 0.000027824 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 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.05464 0.00260 0.00704 0.01519 0.01902 Eigenvalues --- 0.02037 0.02458 0.02685 0.02802 0.03217 Eigenvalues --- 0.03568 0.03956 0.04536 0.04738 0.04966 Eigenvalues --- 0.05815 0.06439 0.07130 0.07458 0.07754 Eigenvalues --- 0.08233 0.08411 0.08523 0.09066 0.10189 Eigenvalues --- 0.15667 0.15928 0.18541 0.31454 0.32265 Eigenvalues --- 0.33683 0.34175 0.34674 0.35536 0.37112 Eigenvalues --- 0.37235 0.37291 0.37468 0.38736 0.38935 Eigenvalues --- 0.42011 0.597421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10084 0.42039 0.19536 0.18058 -0.01276 R6 R7 R8 R9 R10 1 -0.00481 0.11692 0.00386 0.01052 -0.08056 R11 R12 R13 R14 R15 1 0.00480 0.00737 0.39100 0.15346 0.19254 R16 R17 R18 R19 R20 1 -0.01009 -0.01448 -0.10450 -0.01111 -0.01627 R21 R22 R23 R24 R25 1 0.07330 0.12387 0.27345 -0.01612 -0.01338 R26 R27 A1 A2 A3 1 0.12070 0.04827 0.02897 0.02859 0.00997 A4 A5 A6 A7 A8 1 0.01842 -0.00183 -0.01517 0.02950 -0.02434 A9 A10 A11 A12 A13 1 -0.00509 0.03843 0.02742 0.01341 0.02326 A14 A15 A16 A17 A18 1 0.04313 0.01853 0.04791 0.01695 0.01382 A19 A20 A21 A22 A23 1 -0.04313 -0.13207 0.00225 -0.04030 -0.11701 A24 A25 A26 A27 A28 1 -0.04379 -0.01728 -0.10298 -0.07995 0.00606 A29 A30 D1 D2 D3 1 -0.09246 -0.10197 -0.18889 -0.18120 0.00414 D4 D5 D6 D7 D8 1 0.01183 -0.01350 -0.01368 -0.02238 -0.02256 D9 D10 D11 D12 D13 1 0.19964 -0.02614 0.20168 -0.02410 0.21697 D14 D15 D16 D17 D18 1 0.01268 -0.00341 -0.20770 -0.01123 -0.00354 D19 D20 D21 D22 D23 1 0.00289 0.01663 0.02775 0.00047 0.01421 D24 D25 D26 D27 D28 1 0.02533 0.01898 0.03272 0.04384 0.04366 D29 D30 D31 D32 D33 1 0.04571 0.00417 -0.01985 -0.00415 0.01883 D34 D35 D36 D37 D38 1 -0.00519 0.01050 0.00380 -0.02022 -0.00452 D39 D40 D41 D42 D43 1 -0.00118 0.08717 -0.11712 0.12863 -0.09175 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02311 -0.10084 0.00003 -0.05464 2 R2 -0.37348 0.42039 -0.00003 0.00260 3 R3 -0.23150 0.19536 0.00002 0.00704 4 R4 -0.23864 0.18058 -0.00002 0.01519 5 R5 0.01155 -0.01276 0.00000 0.01902 6 R6 0.00975 -0.00481 -0.00002 0.02037 7 R7 -0.06869 0.11692 -0.00003 0.02458 8 R8 0.01076 0.00386 0.00000 0.02685 9 R9 -0.12537 0.01052 -0.00006 0.02802 10 R10 0.00853 -0.08056 0.00007 0.03217 11 R11 0.01076 0.00480 0.00005 0.03568 12 R12 -0.07388 0.00737 0.00004 0.03956 13 R13 -0.33854 0.39100 -0.00007 0.04536 14 R14 -0.24014 0.15346 -0.00002 0.04738 15 R15 -0.24825 0.19254 0.00005 0.04966 16 R16 0.01036 -0.01009 -0.00003 0.05815 17 R17 0.01239 -0.01448 0.00001 0.06439 18 R18 0.00727 -0.10450 -0.00006 0.07130 19 R19 0.00933 -0.01111 -0.00002 0.07458 20 R20 0.01306 -0.01627 0.00002 0.07754 21 R21 -0.11564 0.07330 0.00002 0.08233 22 R22 -0.15144 0.12387 -0.00003 0.08411 23 R23 -0.31124 0.27345 -0.00001 0.08523 24 R24 0.00927 -0.01612 -0.00006 0.09066 25 R25 0.01361 -0.01338 0.00001 0.10189 26 R26 -0.15716 0.12070 0.00001 0.15667 27 R27 0.02515 0.04827 0.00001 0.15928 28 A1 -0.01019 0.02897 0.00000 0.18541 29 A2 -0.01010 0.02859 -0.00004 0.31454 30 A3 -0.01961 0.00997 0.00004 0.32265 31 A4 0.00919 0.01842 -0.00001 0.33683 32 A5 -0.00473 -0.00183 -0.00002 0.34175 33 A6 -0.00889 -0.01517 -0.00002 0.34674 34 A7 0.01327 0.02950 0.00000 0.35536 35 A8 -0.00930 -0.02434 -0.00006 0.37112 36 A9 -0.00760 -0.00509 0.00002 0.37235 37 A10 -0.00620 0.03843 -0.00003 0.37291 38 A11 -0.01425 0.02742 0.00003 0.37468 39 A12 -0.01943 0.01341 -0.00016 0.38736 40 A13 -0.01109 0.02326 -0.00003 0.38935 41 A14 -0.01822 0.04313 -0.00008 0.42011 42 A15 -0.01781 0.01853 -0.00003 0.59742 43 A16 -0.01480 0.04791 0.000001000.00000 44 A17 -0.00698 0.01695 0.000001000.00000 45 A18 -0.02635 0.01382 0.000001000.00000 46 A19 0.03232 -0.04313 0.000001000.00000 47 A20 0.09046 -0.13207 0.000001000.00000 48 A21 -0.02148 0.00225 0.000001000.00000 49 A22 0.03058 -0.04030 0.000001000.00000 50 A23 0.07718 -0.11701 0.000001000.00000 51 A24 -0.00658 -0.04379 0.000001000.00000 52 A25 0.05077 -0.01728 0.000001000.00000 53 A26 0.03075 -0.10298 0.000001000.00000 54 A27 0.02518 -0.07995 0.000001000.00000 55 A28 0.01117 0.00606 0.000001000.00000 56 A29 0.05198 -0.09246 0.000001000.00000 57 A30 0.04749 -0.10197 0.000001000.00000 58 D1 0.17357 -0.18889 0.000001000.00000 59 D2 0.14376 -0.18120 0.000001000.00000 60 D3 0.05638 0.00414 0.000001000.00000 61 D4 0.02657 0.01183 0.000001000.00000 62 D5 0.00827 -0.01350 0.000001000.00000 63 D6 -0.01594 -0.01368 0.000001000.00000 64 D7 0.03734 -0.02238 0.000001000.00000 65 D8 0.01312 -0.02256 0.000001000.00000 66 D9 -0.20375 0.19964 0.000001000.00000 67 D10 -0.08721 -0.02614 0.000001000.00000 68 D11 -0.17910 0.20168 0.000001000.00000 69 D12 -0.06256 -0.02410 0.000001000.00000 70 D13 -0.17038 0.21697 0.000001000.00000 71 D14 -0.04096 0.01268 0.000001000.00000 72 D15 -0.04622 -0.00341 0.000001000.00000 73 D16 0.08319 -0.20770 0.000001000.00000 74 D17 0.04812 -0.01123 0.000001000.00000 75 D18 0.01831 -0.00354 0.000001000.00000 76 D19 -0.01361 0.00289 0.000001000.00000 77 D20 -0.00474 0.01663 0.000001000.00000 78 D21 -0.02967 0.02775 0.000001000.00000 79 D22 -0.02197 0.00047 0.000001000.00000 80 D23 -0.01310 0.01421 0.000001000.00000 81 D24 -0.03804 0.02533 0.000001000.00000 82 D25 -0.02009 0.01898 0.000001000.00000 83 D26 -0.01123 0.03272 0.000001000.00000 84 D27 -0.03616 0.04384 0.000001000.00000 85 D28 -0.09430 0.04366 0.000001000.00000 86 D29 -0.06965 0.04571 0.000001000.00000 87 D30 0.08079 0.00417 0.000001000.00000 88 D31 0.09470 -0.01985 0.000001000.00000 89 D32 0.07776 -0.00415 0.000001000.00000 90 D33 0.09091 0.01883 0.000001000.00000 91 D34 0.10482 -0.00519 0.000001000.00000 92 D35 0.08788 0.01050 0.000001000.00000 93 D36 0.08738 0.00380 0.000001000.00000 94 D37 0.10129 -0.02022 0.000001000.00000 95 D38 0.08435 -0.00452 0.000001000.00000 96 D39 -0.03735 -0.00118 0.000001000.00000 97 D40 -0.10281 0.08717 0.000001000.00000 98 D41 0.02660 -0.11712 0.000001000.00000 99 D42 -0.10492 0.12863 0.000001000.00000 100 D43 0.01924 -0.09175 0.000001000.00000 RFO step: Lambda0=1.556224772D-08 Lambda=-1.23310717D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101283 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61104 0.00009 0.00000 0.00058 0.00058 2.61162 R2 4.00668 -0.00001 0.00000 -0.00138 -0.00138 4.00530 R3 4.51918 -0.00004 0.00000 -0.00211 -0.00211 4.51708 R4 4.54111 -0.00001 0.00000 0.00005 0.00005 4.54116 R5 2.08007 0.00000 0.00000 0.00008 0.00008 2.08015 R6 2.07651 0.00001 0.00000 0.00006 0.00006 2.07657 R7 2.64084 0.00000 0.00000 -0.00016 -0.00016 2.64068 R8 2.08217 0.00001 0.00000 0.00002 0.00002 2.08220 R9 5.22422 0.00001 0.00000 -0.00128 -0.00128 5.22294 R10 2.61161 -0.00014 0.00000 -0.00046 -0.00046 2.61115 R11 2.08215 -0.00001 0.00000 -0.00002 -0.00002 2.08214 R12 5.22772 -0.00005 0.00000 0.00225 0.00225 5.22997 R13 4.00363 0.00004 0.00000 0.00089 0.00089 4.00451 R14 4.53564 0.00006 0.00000 0.00194 0.00194 4.53757 R15 4.52330 -0.00007 0.00000 -0.00262 -0.00262 4.52068 R16 2.08013 -0.00001 0.00000 0.00001 0.00001 2.08013 R17 2.07672 -0.00004 0.00000 -0.00016 -0.00016 2.07656 R18 2.61349 -0.00008 0.00000 -0.00014 -0.00014 2.61335 R19 2.07796 0.00000 0.00000 0.00006 0.00006 2.07803 R20 2.07923 -0.00001 0.00000 -0.00012 -0.00012 2.07911 R21 5.51018 -0.00002 0.00000 -0.00180 -0.00180 5.50837 R22 4.47315 0.00003 0.00000 0.00177 0.00177 4.47492 R23 4.86891 -0.00001 0.00000 -0.00033 -0.00033 4.86858 R24 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R25 2.07794 -0.00001 0.00000 0.00001 0.00001 2.07795 R26 4.47590 0.00003 0.00000 0.00047 0.00047 4.47638 R27 5.51125 0.00001 0.00000 0.00353 0.00353 5.51478 A1 2.11631 -0.00001 0.00000 -0.00014 -0.00014 2.11617 A2 2.09429 0.00003 0.00000 0.00028 0.00028 2.09457 A3 2.00278 -0.00001 0.00000 -0.00010 -0.00010 2.00268 A4 2.11522 -0.00002 0.00000 -0.00008 -0.00008 2.11514 A5 2.08804 0.00002 0.00000 0.00016 0.00016 2.08820 A6 2.06629 0.00000 0.00000 -0.00005 -0.00005 2.06624 A7 2.11508 0.00002 0.00000 0.00000 0.00000 2.11509 A8 2.06637 -0.00001 0.00000 -0.00003 -0.00003 2.06634 A9 2.08812 -0.00001 0.00000 0.00001 0.00001 2.08812 A10 2.11626 0.00000 0.00000 -0.00011 -0.00011 2.11615 A11 2.09389 0.00000 0.00000 0.00024 0.00024 2.09414 A12 2.00256 0.00000 0.00000 0.00004 0.00004 2.00260 A13 2.09490 0.00000 0.00000 -0.00016 -0.00016 2.09473 A14 2.09328 0.00002 0.00000 0.00050 0.00050 2.09378 A15 2.01189 -0.00001 0.00000 -0.00004 -0.00004 2.01185 A16 2.09394 0.00002 0.00000 0.00038 0.00038 2.09432 A17 2.09476 -0.00001 0.00000 -0.00016 -0.00016 2.09460 A18 2.01208 0.00000 0.00000 -0.00010 -0.00010 2.01198 A19 1.73345 -0.00002 0.00000 -0.00009 -0.00009 1.73337 A20 1.55001 0.00002 0.00000 0.00089 0.00089 1.55090 A21 1.77483 -0.00003 0.00000 -0.00092 -0.00092 1.77391 A22 1.73540 -0.00001 0.00000 -0.00034 -0.00034 1.73506 A23 1.54997 0.00000 0.00000 0.00052 0.00052 1.55049 A24 1.77453 -0.00002 0.00000 -0.00063 -0.00063 1.77391 A25 1.91861 0.00002 0.00000 0.00047 0.00047 1.91908 A26 1.58432 0.00001 0.00000 0.00061 0.00061 1.58493 A27 1.57728 -0.00006 0.00000 -0.00182 -0.00182 1.57546 A28 1.91906 -0.00001 0.00000 -0.00047 -0.00047 1.91860 A29 1.57361 -0.00002 0.00000 -0.00048 -0.00048 1.57313 A30 1.58583 0.00001 0.00000 0.00069 0.00069 1.58652 D1 0.60320 0.00000 0.00000 0.00048 0.00048 0.60368 D2 -2.71789 0.00001 0.00000 0.00064 0.00064 -2.71725 D3 -2.95164 0.00002 0.00000 0.00057 0.00057 -2.95107 D4 0.01044 0.00003 0.00000 0.00073 0.00073 0.01118 D5 0.00024 0.00000 0.00000 -0.00063 -0.00063 -0.00040 D6 2.96463 0.00000 0.00000 -0.00076 -0.00077 2.96386 D7 -2.96403 0.00000 0.00000 -0.00082 -0.00082 -2.96484 D8 0.00036 -0.00001 0.00000 -0.00095 -0.00095 -0.00059 D9 -0.60453 -0.00001 0.00000 -0.00053 -0.00053 -0.60506 D10 2.95225 -0.00004 0.00000 -0.00103 -0.00103 2.95122 D11 2.71644 0.00000 0.00000 -0.00039 -0.00039 2.71604 D12 -0.00996 -0.00003 0.00000 -0.00090 -0.00090 -0.01086 D13 2.69585 -0.00001 0.00000 -0.00197 -0.00197 2.69389 D14 -0.00096 -0.00003 0.00000 -0.00221 -0.00221 -0.00317 D15 0.00090 -0.00003 0.00000 -0.00269 -0.00269 -0.00179 D16 -2.69591 -0.00005 0.00000 -0.00294 -0.00294 -2.69885 D17 -1.04263 -0.00001 0.00000 -0.00050 -0.00050 -1.04313 D18 1.91946 -0.00001 0.00000 -0.00034 -0.00034 1.91912 D19 0.90691 -0.00002 0.00000 0.00150 0.00150 0.90841 D20 3.03931 -0.00001 0.00000 0.00159 0.00159 3.04090 D21 -1.23170 -0.00001 0.00000 0.00148 0.00148 -1.23021 D22 -1.21366 -0.00001 0.00000 0.00148 0.00148 -1.21218 D23 0.91873 0.00000 0.00000 0.00158 0.00158 0.92031 D24 2.93092 -0.00001 0.00000 0.00147 0.00147 2.93239 D25 3.06161 0.00000 0.00000 0.00146 0.00146 3.06307 D26 -1.08918 0.00001 0.00000 0.00155 0.00155 -1.08763 D27 0.92300 0.00000 0.00000 0.00145 0.00145 0.92445 D28 1.04245 -0.00001 0.00000 -0.00014 -0.00014 1.04231 D29 -1.91977 0.00000 0.00000 0.00000 0.00000 -1.91977 D30 -0.90163 -0.00002 0.00000 0.00116 0.00116 -0.90047 D31 1.23635 -0.00001 0.00000 0.00137 0.00137 1.23772 D32 -3.03479 -0.00002 0.00000 0.00130 0.00130 -3.03349 D33 1.21903 -0.00002 0.00000 0.00112 0.00112 1.22016 D34 -2.92617 -0.00001 0.00000 0.00133 0.00133 -2.92484 D35 -0.91412 -0.00002 0.00000 0.00126 0.00126 -0.91286 D36 -3.05650 -0.00002 0.00000 0.00123 0.00123 -3.05526 D37 -0.91851 -0.00001 0.00000 0.00144 0.00144 -0.91707 D38 1.09353 -0.00002 0.00000 0.00137 0.00137 1.09490 D39 -0.00309 0.00000 0.00000 -0.00169 -0.00169 -0.00478 D40 -1.78838 0.00001 0.00000 -0.00096 -0.00096 -1.78934 D41 1.79800 0.00000 0.00000 -0.00121 -0.00121 1.79679 D42 -1.80205 -0.00003 0.00000 -0.00269 -0.00269 -1.80474 D43 1.78618 -0.00005 0.00000 -0.00341 -0.00342 1.78277 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003810 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-6.088024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338832 1.814865 1.227414 2 6 0 -1.712004 1.802252 1.382925 3 6 0 -2.481087 0.724770 0.935448 4 6 0 -1.895784 -0.365863 0.321281 5 6 0 -0.610706 -0.995388 1.884242 6 6 0 0.147378 0.071633 2.330628 7 1 0 -3.541694 0.679764 1.230560 8 1 0 -2.196155 2.565476 2.013133 9 1 0 1.199118 0.166455 2.021866 10 1 0 -0.112426 0.574697 3.273263 11 1 0 -1.471760 -1.343066 2.473244 12 1 0 -0.161964 -1.748138 1.219050 13 1 0 0.140071 1.363416 0.345070 14 1 0 0.265275 2.576811 1.739284 15 1 0 -1.013815 -0.250754 -0.327219 16 1 0 -2.485092 -1.275260 0.138999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382007 0.000000 3 C 2.421323 1.397387 0.000000 4 C 2.828560 2.421071 1.381760 0.000000 5 C 2.898768 3.048108 2.712467 2.119097 0.000000 6 C 2.119513 2.711178 3.046628 2.898860 1.382927 7 H 3.398056 2.151966 1.101819 2.151544 3.438622 8 H 2.151840 1.101851 2.151927 3.397842 3.900001 9 H 2.390334 3.399810 3.877618 3.571242 2.155060 10 H 2.403076 2.763860 3.331435 3.574803 2.154723 11 H 3.578847 3.337595 2.767581 2.401181 1.099644 12 H 3.567400 3.877467 3.402063 2.392239 1.100220 13 H 1.100766 2.167926 2.761682 2.671270 2.914906 14 H 1.098872 2.153270 3.408624 3.916662 3.680892 15 H 2.671941 2.761683 2.167686 1.100760 2.368024 16 H 3.916625 3.408240 2.152781 1.098870 2.576340 6 7 8 9 10 6 C 0.000000 7 H 3.897336 0.000000 8 H 3.436888 2.445160 0.000000 9 H 1.100219 4.833730 4.157313 0.000000 10 H 1.099606 3.992938 3.145323 1.858173 0.000000 11 H 2.154836 3.149720 4.001644 3.100965 2.483069 12 H 2.154731 4.161420 4.834849 2.482484 3.101259 13 H 2.368797 3.847969 3.112126 2.316449 3.043049 14 H 2.576724 4.283761 2.476643 2.600333 2.550336 15 H 2.918297 3.111705 3.847899 3.254126 3.802282 16 H 3.680660 2.475890 4.283354 4.381454 4.344594 11 12 13 14 15 11 H 0.000000 12 H 1.858131 0.000000 13 H 3.801601 3.246050 0.000000 14 H 4.349877 4.377027 1.852521 0.000000 15 H 3.040634 2.314899 2.094988 3.728490 0.000000 16 H 2.545612 2.605196 3.727810 4.996388 1.852466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386294 -1.413366 0.512920 2 6 0 -1.256816 -0.696472 -0.285954 3 6 0 -1.254011 0.700912 -0.286892 4 6 0 -0.381062 1.415188 0.511249 5 6 0 1.458180 0.688623 -0.250241 6 6 0 1.454171 -0.694293 -0.253864 7 1 0 -1.840849 1.225503 -1.057885 8 1 0 -1.846258 -1.219651 -1.055964 9 1 0 1.998275 -1.247952 0.525813 10 1 0 1.295937 -1.241371 -1.194503 11 1 0 1.306122 1.241670 -1.188449 12 1 0 2.004240 1.234513 0.533536 13 1 0 -0.090154 -1.046221 1.507500 14 1 0 -0.276877 -2.497594 0.371504 15 1 0 -0.087822 1.048765 1.506948 16 1 0 -0.267616 2.498785 0.368200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768752 3.8575045 2.4536539 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9993621192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788712 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427645 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070903 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025943 Diff=-0.450D-01 RMSDP= 0.247D-03. It= 5 PL= 0.547D-03 DiagD=F ESCF= 3.037721 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.037614 Diff=-0.107D-03 RMSDP= 0.154D-03. It= 7 PL= 0.590D-04 DiagD=F ESCF= 3.037519 Diff=-0.949D-04 RMSDP= 0.431D-04. It= 8 PL= 0.330D-04 DiagD=F ESCF= 3.037544 Diff= 0.253D-04 RMSDP= 0.326D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037539 Diff=-0.524D-05 RMSDP= 0.624D-04. It= 10 PL= 0.643D-04 DiagD=F ESCF= 3.037534 Diff=-0.514D-05 RMSDP= 0.413D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037543 Diff= 0.934D-05 RMSDP= 0.311D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037538 Diff=-0.479D-05 RMSDP= 0.658D-04. 3-point extrapolation. It= 13 PL= 0.264D-05 DiagD=F ESCF= 3.037525 Diff=-0.136D-04 RMSDP= 0.754D-05. It= 14 PL= 0.196D-05 DiagD=F ESCF= 3.037533 Diff= 0.848D-05 RMSDP= 0.551D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037532 Diff=-0.114D-05 RMSDP= 0.118D-04. It= 16 PL= 0.684D-06 DiagD=F ESCF= 3.037532 Diff=-0.434D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.451D-06 DiagD=F ESCF= 3.037532 Diff= 0.244D-06 RMSDP= 0.995D-06. It= 18 PL= 0.415D-06 DiagD=F ESCF= 3.037532 Diff= 0.150D-07 RMSDP= 0.686D-06. It= 19 PL= 0.214D-06 DiagD=F ESCF= 3.037532 Diff=-0.233D-07 RMSDP= 0.519D-06. It= 20 PL= 0.146D-06 DiagD=F ESCF= 3.037532 Diff=-0.134D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.123D-06 DiagD=F ESCF= 3.037532 Diff=-0.772D-09 RMSDP= 0.124D-05. It= 22 PL= 0.568D-06 DiagD=F ESCF= 3.037532 Diff=-0.220D-09 RMSDP= 0.438D-06. It= 23 PL= 0.133D-06 DiagD=F ESCF= 3.037532 Diff= 0.479D-09 RMSDP= 0.331D-06. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.037532 Diff=-0.539D-09 RMSDP= 0.810D-06. It= 25 PL= 0.296D-07 DiagD=F ESCF= 3.037532 Diff=-0.197D-08 RMSDP= 0.546D-07. Energy= 0.111629426040 NIter= 26. Dipole moment= 0.214880 -0.000945 0.049532 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165716 -0.000047931 0.000033517 2 6 0.000205239 0.000092129 0.000028488 3 6 -0.000040455 0.000025872 0.000069610 4 6 0.000062170 -0.000123420 -0.000131656 5 6 0.000002320 -0.000020613 0.000078356 6 6 0.000012360 0.000021257 -0.000021270 7 1 -0.000020243 0.000011011 -0.000002940 8 1 0.000020973 0.000002917 -0.000008481 9 1 -0.000011979 0.000002438 -0.000007607 10 1 0.000004931 -0.000002147 0.000006072 11 1 -0.000001301 0.000028025 -0.000005335 12 1 -0.000038211 0.000006831 -0.000026621 13 1 -0.000017245 0.000022300 0.000001207 14 1 -0.000024815 -0.000000056 -0.000003474 15 1 0.000000260 0.000009413 -0.000009064 16 1 0.000011711 -0.000028026 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205239 RMS 0.000054083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000178830 RMS 0.000027834 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 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.05520 0.00174 0.00738 0.01490 0.01912 Eigenvalues --- 0.02018 0.02279 0.02586 0.02684 0.03071 Eigenvalues --- 0.03523 0.03909 0.04433 0.04738 0.04919 Eigenvalues --- 0.05800 0.06436 0.07032 0.07454 0.07750 Eigenvalues --- 0.08229 0.08400 0.08519 0.09013 0.10175 Eigenvalues --- 0.15672 0.15929 0.18549 0.31479 0.32310 Eigenvalues --- 0.33689 0.34201 0.34669 0.35532 0.37119 Eigenvalues --- 0.37235 0.37297 0.37462 0.38791 0.38929 Eigenvalues --- 0.42030 0.599161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10318 0.41633 0.19015 0.17915 -0.01294 R6 R7 R8 R9 R10 1 -0.00493 0.11829 0.00381 0.00738 -0.08002 R11 R12 R13 R14 R15 1 0.00524 0.00873 0.39431 0.16162 0.18025 R16 R17 R18 R19 R20 1 -0.01016 -0.01490 -0.10562 -0.01118 -0.01661 R21 R22 R23 R24 R25 1 0.07106 0.13079 0.27217 -0.01633 -0.01330 R26 R27 A1 A2 A3 1 0.12320 0.05667 0.02840 0.02905 0.00988 A4 A5 A6 A7 A8 1 0.01744 -0.00163 -0.01429 0.03002 -0.02505 A9 A10 A11 A12 A13 1 -0.00482 0.03784 0.02946 0.01332 0.02217 A14 A15 A16 A17 A18 1 0.04588 0.01824 0.04886 0.01682 0.01333 A19 A20 A21 A22 A23 1 -0.04255 -0.12880 -0.00118 -0.04367 -0.11489 A24 A25 A26 A27 A28 1 -0.04618 -0.01577 -0.10016 -0.08806 0.00477 A29 A30 D1 D2 D3 1 -0.09325 -0.10083 -0.18640 -0.17792 0.00612 D4 D5 D6 D7 D8 1 0.01460 -0.01526 -0.01494 -0.02485 -0.02453 D9 D10 D11 D12 D13 1 0.19984 -0.03003 0.20147 -0.02839 0.21433 D14 D15 D16 D17 D18 1 0.00915 -0.00989 -0.21507 -0.01288 -0.00440 D19 D20 D21 D22 D23 1 0.00480 0.01901 0.02961 0.00243 0.01664 D24 D25 D26 D27 D28 1 0.02724 0.02049 0.03470 0.04529 0.04418 D29 D30 D31 D32 D33 1 0.04581 0.00404 -0.01969 -0.00420 0.01820 D34 D35 D36 D37 D38 1 -0.00552 0.00997 0.00340 -0.02032 -0.00483 D39 D40 D41 D42 D43 1 -0.00122 0.08853 -0.11665 0.12458 -0.09964 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02320 -0.10318 0.00002 -0.05520 2 R2 -0.37346 0.41633 0.00000 0.00174 3 R3 -0.23169 0.19015 0.00000 0.00738 4 R4 -0.23841 0.17915 -0.00001 0.01490 5 R5 0.01156 -0.01294 0.00000 0.01912 6 R6 0.00974 -0.00493 -0.00001 0.02018 7 R7 -0.06863 0.11829 0.00003 0.02279 8 R8 0.01075 0.00381 0.00002 0.02586 9 R9 -0.12548 0.00738 0.00000 0.02684 10 R10 0.00848 -0.08002 0.00002 0.03071 11 R11 0.01074 0.00524 0.00000 0.03523 12 R12 -0.07326 0.00873 -0.00002 0.03909 13 R13 -0.33812 0.39431 -0.00002 0.04433 14 R14 -0.23967 0.16162 -0.00003 0.04738 15 R15 -0.24847 0.18025 0.00001 0.04919 16 R16 0.01033 -0.01016 0.00001 0.05800 17 R17 0.01235 -0.01490 -0.00001 0.06436 18 R18 0.00724 -0.10562 -0.00002 0.07032 19 R19 0.00933 -0.01118 0.00000 0.07454 20 R20 0.01300 -0.01661 0.00000 0.07750 21 R21 -0.11588 0.07106 0.00001 0.08229 22 R22 -0.15101 0.13079 0.00001 0.08400 23 R23 -0.31107 0.27217 -0.00001 0.08519 24 R24 0.00926 -0.01633 0.00000 0.09013 25 R25 0.01359 -0.01330 0.00002 0.10175 26 R26 -0.15697 0.12320 -0.00003 0.15672 27 R27 0.02584 0.05667 -0.00001 0.15929 28 A1 -0.01027 0.02840 -0.00007 0.18549 29 A2 -0.01001 0.02905 0.00006 0.31479 30 A3 -0.01958 0.00988 -0.00010 0.32310 31 A4 0.00918 0.01744 0.00007 0.33689 32 A5 -0.00470 -0.00163 0.00009 0.34201 33 A6 -0.00889 -0.01429 -0.00007 0.34669 34 A7 0.01331 0.03002 0.00001 0.35532 35 A8 -0.00931 -0.02505 0.00005 0.37119 36 A9 -0.00762 -0.00482 -0.00002 0.37235 37 A10 -0.00620 0.03784 0.00005 0.37297 38 A11 -0.01420 0.02946 -0.00001 0.37462 39 A12 -0.01938 0.01332 0.00015 0.38791 40 A13 -0.01116 0.02217 0.00001 0.38929 41 A14 -0.01805 0.04588 0.00009 0.42030 42 A15 -0.01775 0.01824 0.00002 0.59916 43 A16 -0.01468 0.04886 0.000001000.00000 44 A17 -0.00702 0.01682 0.000001000.00000 45 A18 -0.02634 0.01333 0.000001000.00000 46 A19 0.03229 -0.04255 0.000001000.00000 47 A20 0.09059 -0.12880 0.000001000.00000 48 A21 -0.02163 -0.00118 0.000001000.00000 49 A22 0.03051 -0.04367 0.000001000.00000 50 A23 0.07725 -0.11489 0.000001000.00000 51 A24 -0.00669 -0.04618 0.000001000.00000 52 A25 0.05082 -0.01577 0.000001000.00000 53 A26 0.03083 -0.10016 0.000001000.00000 54 A27 0.02483 -0.08806 0.000001000.00000 55 A28 0.01107 0.00477 0.000001000.00000 56 A29 0.05184 -0.09325 0.000001000.00000 57 A30 0.04762 -0.10083 0.000001000.00000 58 D1 0.17355 -0.18640 0.000001000.00000 59 D2 0.14383 -0.17792 0.000001000.00000 60 D3 0.05643 0.00612 0.000001000.00000 61 D4 0.02671 0.01460 0.000001000.00000 62 D5 0.00817 -0.01526 0.000001000.00000 63 D6 -0.01601 -0.01494 0.000001000.00000 64 D7 0.03714 -0.02485 0.000001000.00000 65 D8 0.01296 -0.02453 0.000001000.00000 66 D9 -0.20379 0.19984 0.000001000.00000 67 D10 -0.08739 -0.03003 0.000001000.00000 68 D11 -0.17917 0.20147 0.000001000.00000 69 D12 -0.06277 -0.02839 0.000001000.00000 70 D13 -0.17072 0.21433 0.000001000.00000 71 D14 -0.04142 0.00915 0.000001000.00000 72 D15 -0.04675 -0.00989 0.000001000.00000 73 D16 0.08255 -0.21507 0.000001000.00000 74 D17 0.04800 -0.01288 0.000001000.00000 75 D18 0.01828 -0.00440 0.000001000.00000 76 D19 -0.01333 0.00480 0.000001000.00000 77 D20 -0.00447 0.01901 0.000001000.00000 78 D21 -0.02938 0.02961 0.000001000.00000 79 D22 -0.02171 0.00243 0.000001000.00000 80 D23 -0.01285 0.01664 0.000001000.00000 81 D24 -0.03776 0.02724 0.000001000.00000 82 D25 -0.01981 0.02049 0.000001000.00000 83 D26 -0.01095 0.03470 0.000001000.00000 84 D27 -0.03586 0.04529 0.000001000.00000 85 D28 -0.09432 0.04418 0.000001000.00000 86 D29 -0.06971 0.04581 0.000001000.00000 87 D30 0.08102 0.00404 0.000001000.00000 88 D31 0.09499 -0.01969 0.000001000.00000 89 D32 0.07805 -0.00420 0.000001000.00000 90 D33 0.09115 0.01820 0.000001000.00000 91 D34 0.10511 -0.00552 0.000001000.00000 92 D35 0.08817 0.00997 0.000001000.00000 93 D36 0.08764 0.00340 0.000001000.00000 94 D37 0.10161 -0.02032 0.000001000.00000 95 D38 0.08467 -0.00483 0.000001000.00000 96 D39 -0.03776 -0.00122 0.000001000.00000 97 D40 -0.10304 0.08853 0.000001000.00000 98 D41 0.02626 -0.11665 0.000001000.00000 99 D42 -0.10544 0.12458 0.000001000.00000 100 D43 0.01853 -0.09964 0.000001000.00000 RFO step: Lambda0=7.115840885D-09 Lambda=-3.67238983D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029203 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61162 -0.00018 0.00000 -0.00044 -0.00044 2.61118 R2 4.00530 0.00000 0.00000 -0.00031 -0.00031 4.00499 R3 4.51708 0.00001 0.00000 -0.00008 -0.00008 4.51700 R4 4.54116 0.00000 0.00000 -0.00035 -0.00035 4.54081 R5 2.08015 -0.00002 0.00000 -0.00004 -0.00004 2.08010 R6 2.07657 -0.00002 0.00000 -0.00004 -0.00004 2.07653 R7 2.64068 0.00008 0.00000 0.00016 0.00016 2.64084 R8 2.08220 -0.00001 0.00000 -0.00003 -0.00003 2.08216 R9 5.22294 -0.00004 0.00000 0.00008 0.00008 5.22302 R10 2.61115 0.00013 0.00000 0.00034 0.00034 2.61149 R11 2.08214 0.00002 0.00000 0.00004 0.00004 2.08217 R12 5.22997 0.00001 0.00000 -0.00050 -0.00050 5.22947 R13 4.00451 0.00000 0.00000 0.00000 0.00000 4.00452 R14 4.53757 0.00001 0.00000 0.00056 0.00056 4.53813 R15 4.52068 -0.00005 0.00000 -0.00093 -0.00093 4.51975 R16 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R17 2.07656 0.00001 0.00000 0.00005 0.00005 2.07661 R18 2.61335 0.00000 0.00000 0.00005 0.00005 2.61341 R19 2.07803 -0.00002 0.00000 -0.00002 -0.00002 2.07801 R20 2.07911 0.00002 0.00000 0.00000 0.00000 2.07911 R21 5.50837 0.00000 0.00000 0.00051 0.00051 5.50888 R22 4.47492 0.00001 0.00000 0.00053 0.00053 4.47545 R23 4.86858 0.00001 0.00000 -0.00015 -0.00015 4.86843 R24 2.07911 -0.00001 0.00000 -0.00002 -0.00002 2.07909 R25 2.07795 0.00001 0.00000 0.00002 0.00002 2.07797 R26 4.47638 0.00000 0.00000 0.00014 0.00014 4.47651 R27 5.51478 0.00002 0.00000 0.00000 0.00000 5.51478 A1 2.11617 0.00000 0.00000 -0.00009 -0.00009 2.11608 A2 2.09457 -0.00002 0.00000 -0.00010 -0.00010 2.09447 A3 2.00268 0.00001 0.00000 0.00004 0.00004 2.00272 A4 2.11514 -0.00001 0.00000 -0.00010 -0.00010 2.11504 A5 2.08820 -0.00001 0.00000 -0.00005 -0.00005 2.08815 A6 2.06624 0.00002 0.00000 0.00018 0.00018 2.06642 A7 2.11509 0.00000 0.00000 0.00002 0.00002 2.11511 A8 2.06634 -0.00001 0.00000 -0.00003 -0.00003 2.06631 A9 2.08812 0.00001 0.00000 0.00003 0.00003 2.08815 A10 2.11615 -0.00001 0.00000 -0.00004 -0.00004 2.11611 A11 2.09414 0.00002 0.00000 0.00015 0.00015 2.09429 A12 2.00260 0.00000 0.00000 -0.00004 -0.00004 2.00255 A13 2.09473 -0.00001 0.00000 -0.00010 -0.00010 2.09463 A14 2.09378 0.00001 0.00000 0.00017 0.00017 2.09395 A15 2.01185 0.00000 0.00000 0.00003 0.00003 2.01188 A16 2.09432 -0.00001 0.00000 0.00000 0.00000 2.09432 A17 2.09460 0.00001 0.00000 -0.00003 -0.00003 2.09456 A18 2.01198 0.00000 0.00000 0.00000 0.00000 2.01197 A19 1.73337 0.00003 0.00000 0.00016 0.00016 1.73353 A20 1.55090 0.00000 0.00000 0.00023 0.00023 1.55113 A21 1.77391 0.00000 0.00000 -0.00002 -0.00002 1.77389 A22 1.73506 -0.00004 0.00000 -0.00033 -0.00033 1.73473 A23 1.55049 0.00001 0.00000 0.00028 0.00028 1.55078 A24 1.77391 0.00000 0.00000 -0.00011 -0.00011 1.77380 A25 1.91908 0.00000 0.00000 -0.00002 -0.00002 1.91906 A26 1.58493 0.00001 0.00000 0.00031 0.00031 1.58524 A27 1.57546 -0.00003 0.00000 -0.00050 -0.00050 1.57496 A28 1.91860 0.00000 0.00000 0.00002 0.00002 1.91862 A29 1.57313 0.00001 0.00000 0.00011 0.00011 1.57324 A30 1.58652 0.00000 0.00000 -0.00004 -0.00004 1.58648 D1 0.60368 0.00002 0.00000 0.00035 0.00035 0.60403 D2 -2.71725 0.00002 0.00000 0.00049 0.00049 -2.71676 D3 -2.95107 -0.00001 0.00000 -0.00005 -0.00005 -2.95113 D4 0.01118 -0.00001 0.00000 0.00009 0.00009 0.01127 D5 -0.00040 -0.00001 0.00000 -0.00007 -0.00007 -0.00046 D6 2.96386 0.00000 0.00000 0.00008 0.00008 2.96394 D7 -2.96484 0.00000 0.00000 -0.00018 -0.00018 -2.96503 D8 -0.00059 0.00001 0.00000 -0.00004 -0.00004 -0.00062 D9 -0.60506 0.00002 0.00000 0.00006 0.00006 -0.60500 D10 2.95122 -0.00002 0.00000 -0.00011 -0.00011 2.95111 D11 2.71604 0.00001 0.00000 -0.00008 -0.00008 2.71596 D12 -0.01086 -0.00002 0.00000 -0.00026 -0.00026 -0.01112 D13 2.69389 0.00002 0.00000 0.00023 0.00023 2.69412 D14 -0.00317 0.00003 0.00000 0.00033 0.00033 -0.00284 D15 -0.00179 0.00000 0.00000 -0.00002 -0.00002 -0.00181 D16 -2.69885 0.00001 0.00000 0.00008 0.00008 -2.69877 D17 -1.04313 0.00000 0.00000 -0.00001 -0.00001 -1.04313 D18 1.91912 0.00000 0.00000 0.00014 0.00014 1.91926 D19 0.90841 0.00002 0.00000 -0.00037 -0.00037 0.90804 D20 3.04090 0.00001 0.00000 -0.00032 -0.00032 3.04058 D21 -1.23021 0.00001 0.00000 -0.00032 -0.00032 -1.23053 D22 -1.21218 0.00001 0.00000 -0.00033 -0.00034 -1.21251 D23 0.92031 0.00001 0.00000 -0.00028 -0.00028 0.92003 D24 2.93239 0.00000 0.00000 -0.00028 -0.00028 2.93210 D25 3.06307 0.00000 0.00000 -0.00042 -0.00042 3.06265 D26 -1.08763 0.00000 0.00000 -0.00037 -0.00037 -1.08800 D27 0.92445 -0.00001 0.00000 -0.00037 -0.00037 0.92407 D28 1.04231 0.00000 0.00000 0.00018 0.00018 1.04249 D29 -1.91977 0.00000 0.00000 0.00004 0.00004 -1.91973 D30 -0.90047 0.00001 0.00000 -0.00057 -0.00057 -0.90103 D31 1.23772 0.00000 0.00000 -0.00055 -0.00055 1.23717 D32 -3.03349 0.00000 0.00000 -0.00053 -0.00053 -3.03402 D33 1.22016 0.00000 0.00000 -0.00059 -0.00059 1.21957 D34 -2.92484 -0.00001 0.00000 -0.00057 -0.00057 -2.92541 D35 -0.91286 -0.00001 0.00000 -0.00055 -0.00055 -0.91341 D36 -3.05526 -0.00001 0.00000 -0.00058 -0.00058 -3.05584 D37 -0.91707 -0.00001 0.00000 -0.00056 -0.00056 -0.91763 D38 1.09490 -0.00001 0.00000 -0.00054 -0.00054 1.09436 D39 -0.00478 0.00004 0.00000 0.00071 0.00071 -0.00408 D40 -1.78934 0.00003 0.00000 0.00055 0.00055 -1.78879 D41 1.79679 0.00004 0.00000 0.00065 0.00065 1.79743 D42 -1.80474 0.00003 0.00000 0.00039 0.00039 -1.80435 D43 1.78277 0.00001 0.00000 0.00014 0.00014 1.78291 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.800605D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.382 1.3552 1.5424 -DE/DX = -0.0002 ! ! R2 R(1,6) 2.1195 2.8933 1.5391 -DE/DX = 0.0 ! ! R3 R(1,9) 2.3903 2.9042 2.1381 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4031 2.9249 2.1678 -DE/DX = 0.0 ! ! R5 R(1,13) 1.1008 1.07 1.07 -DE/DX = 0.0 ! ! R6 R(1,14) 1.0989 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3974 1.54 1.3612 -DE/DX = 0.0001 ! ! R8 R(2,8) 1.1019 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(2,10) 2.7639 3.0567 2.8371 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3818 1.3552 1.5424 -DE/DX = 0.0001 ! ! R11 R(3,7) 1.1018 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(3,11) 2.7676 3.1403 3.456 -DE/DX = 0.0 ! ! R13 R(4,5) 2.1191 2.8234 1.5391 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4012 2.8957 2.1381 -DE/DX = 0.0 ! ! R15 R(4,12) 2.3922 2.9323 2.1678 -DE/DX = 0.0 ! ! R16 R(4,15) 1.1008 1.07 1.07 -DE/DX = 0.0 ! ! R17 R(4,16) 1.0989 1.07 1.07 -DE/DX = 0.0 ! ! R18 R(5,6) 1.3829 1.3552 1.5315 -DE/DX = 0.0 ! ! R19 R(5,11) 1.0996 1.07 1.07 -DE/DX = 0.0 ! ! R20 R(5,12) 1.1002 1.07 1.07 -DE/DX = 0.0 ! ! R21 R(5,13) 2.9149 3.1789 2.7237 -DE/DX = 0.0 ! ! R22 R(5,15) 2.368 2.6578 2.1478 -DE/DX = 0.0 ! ! R23 R(5,16) 2.5763 3.2298 2.135 -DE/DX = 0.0 ! ! R24 R(6,9) 1.1002 1.07 1.07 -DE/DX = 0.0 ! ! R25 R(6,10) 1.0996 1.07 1.07 -DE/DX = 0.0 ! ! R26 R(6,13) 2.3688 2.6856 2.135 -DE/DX = 0.0 ! ! R27 R(6,15) 2.9183 3.0192 3.417 -DE/DX = 0.0 ! ! A1 A(2,1,13) 121.2476 120.0 108.0407 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.01 120.0 109.9311 -DE/DX = 0.0 ! ! A3 A(13,1,14) 114.745 120.0 109.7095 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1886 120.0 121.3404 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6451 120.0 119.3141 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.3868 120.0 119.3407 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1855 120.0 121.3404 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.3928 120.0 119.3407 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.6406 120.0 119.3141 -DE/DX = 0.0 ! ! A10 A(3,4,15) 121.2464 120.0 109.9311 -DE/DX = 0.0 ! ! A11 A(3,4,16) 119.9852 120.0 108.0407 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.7403 120.0 109.7095 -DE/DX = 0.0 ! ! A13 A(6,5,11) 120.0194 120.0 110.6053 -DE/DX = 0.0 ! ! A14 A(6,5,12) 119.9647 120.0 109.224 -DE/DX = 0.0 ! ! A15 A(11,5,12) 115.2705 120.0 109.2587 -DE/DX = 0.0 ! ! A16 A(5,6,9) 119.9955 120.0 110.6053 -DE/DX = 0.0 ! ! A17 A(5,6,10) 120.0117 120.0 109.224 -DE/DX = 0.0 ! ! A18 A(9,6,10) 115.2777 120.0 109.2587 -DE/DX = 0.0 ! ! A19 A(2,1,6) 99.3146 92.977 111.1446 -DE/DX = 0.0 ! ! A20 A(6,1,13) 88.8601 68.1566 108.4878 -DE/DX = 0.0 ! ! A21 A(6,1,14) 101.6377 108.6713 109.493 -DE/DX = 0.0 ! ! A22 A(3,4,5) 99.4117 97.0117 111.1446 -DE/DX = 0.0 ! ! A23 A(5,4,15) 88.8368 70.141 109.493 -DE/DX = 0.0 ! ! A24 A(5,4,16) 101.6373 102.5702 108.4878 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.9554 101.9313 107.919 -DE/DX = 0.0 ! ! A26 A(4,5,11) 90.8099 83.0476 108.7311 -DE/DX = 0.0 ! ! A27 A(4,5,12) 90.2672 85.0843 111.0969 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.9274 109.2675 107.919 -DE/DX = 0.0 ! ! A29 A(1,6,9) 90.1336 79.9388 108.7311 -DE/DX = 0.0 ! ! A30 A(1,6,10) 90.9011 81.0671 111.0969 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 34.5884 0.0 92.1801 -DE/DX = 0.0 ! ! D2 D(13,1,2,8) -155.6871 -179.9998 -87.0182 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -169.084 179.9999 -148.1243 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) 0.6405 0.0001 32.6774 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0227 0.0001 13.2219 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 169.8167 -180.0 -167.58 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) -169.873 179.9999 -167.58 -DE/DX = 0.0 ! ! D8 D(8,2,3,7) -0.0336 -0.0002 11.6181 -DE/DX = 0.0 ! ! D9 D(2,3,4,15) -34.6676 -0.0001 -148.1243 -DE/DX = 0.0 ! ! D10 D(2,3,4,16) 169.0924 180.0 92.1801 -DE/DX = 0.0 ! ! D11 D(7,3,4,15) 155.6179 180.0 32.6774 -DE/DX = 0.0 ! ! D12 D(7,3,4,16) -0.6222 0.0001 -87.0182 -DE/DX = 0.0 ! ! D13 D(11,5,6,9) 154.3484 180.0 53.4676 -DE/DX = 0.0 ! ! D14 D(11,5,6,10) -0.1818 0.0 -66.8169 -DE/DX = 0.0 ! ! D15 D(12,5,6,9) -0.1026 0.0001 -66.8169 -DE/DX = 0.0 ! ! D16 D(12,5,6,10) -154.6328 -179.9998 172.8986 -DE/DX = 0.0 ! ! D17 D(6,1,2,3) -59.7668 -66.4101 -26.7371 -DE/DX = 0.0 ! ! D18 D(6,1,2,8) 109.9577 113.59 154.0646 -DE/DX = 0.0 ! ! D19 D(2,1,6,5) 52.048 58.792 53.7655 -DE/DX = 0.0 ! ! D20 D(2,1,6,9) 174.2305 177.2112 173.7788 -DE/DX = 0.0 ! ! D21 D(2,1,6,10) -70.486 -59.9735 -65.948 -DE/DX = 0.0 ! ! D22 D(13,1,6,5) -69.4527 -62.4434 -64.8831 -DE/DX = 0.0 ! ! D23 D(13,1,6,9) 52.7299 55.9758 55.1303 -DE/DX = 0.0 ! ! D24 D(13,1,6,10) 168.0133 178.7911 175.4035 -DE/DX = 0.0 ! ! D25 D(14,1,6,5) 175.5009 -178.1106 175.4087 -DE/DX = 0.0 ! ! D26 D(14,1,6,9) -62.3166 -59.6914 -64.5779 -DE/DX = 0.0 ! ! D27 D(14,1,6,10) 52.9669 63.1239 55.6952 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 59.7199 71.0824 -26.7371 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) -109.9947 -108.9175 154.0646 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -51.593 -55.2602 53.7655 -DE/DX = 0.0 ! ! D31 D(3,4,5,11) 70.9163 64.0186 173.7788 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -173.8061 -174.9137 -65.948 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 69.9098 64.1591 175.4087 -DE/DX = 0.0 ! ! D34 D(15,4,5,11) -167.5809 -176.5621 -64.5779 -DE/DX = 0.0 ! ! D35 D(15,4,5,12) -52.3033 -55.4944 55.6952 -DE/DX = 0.0 ! ! D36 D(16,4,5,6) -175.0537 -178.1868 -64.8831 -DE/DX = 0.0 ! ! D37 D(16,4,5,11) -52.5445 -58.908 55.1303 -DE/DX = 0.0 ! ! D38 D(16,4,5,12) 62.7332 62.1597 175.4035 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -0.274 -1.876 -68.8817 -DE/DX = 0.0 ! ! D40 D(4,5,6,9) -102.5216 -91.1954 172.2929 -DE/DX = 0.0 ! ! D41 D(4,5,6,10) 102.9482 88.8047 52.0084 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -103.404 -90.6806 172.2929 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 102.145 89.3195 52.0084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338832 1.814865 1.227414 2 6 0 -1.712004 1.802252 1.382925 3 6 0 -2.481087 0.724770 0.935448 4 6 0 -1.895784 -0.365863 0.321281 5 6 0 -0.610706 -0.995388 1.884242 6 6 0 0.147378 0.071633 2.330628 7 1 0 -3.541694 0.679764 1.230560 8 1 0 -2.196155 2.565476 2.013133 9 1 0 1.199118 0.166455 2.021866 10 1 0 -0.112426 0.574697 3.273263 11 1 0 -1.471760 -1.343066 2.473244 12 1 0 -0.161964 -1.748138 1.219050 13 1 0 0.140071 1.363416 0.345070 14 1 0 0.265275 2.576811 1.739284 15 1 0 -1.013815 -0.250754 -0.327219 16 1 0 -2.485092 -1.275260 0.138999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382007 0.000000 3 C 2.421323 1.397387 0.000000 4 C 2.828560 2.421071 1.381760 0.000000 5 C 2.898768 3.048108 2.712467 2.119097 0.000000 6 C 2.119513 2.711178 3.046628 2.898860 1.382927 7 H 3.398056 2.151966 1.101819 2.151544 3.438622 8 H 2.151840 1.101851 2.151927 3.397842 3.900001 9 H 2.390334 3.399810 3.877618 3.571242 2.155060 10 H 2.403076 2.763860 3.331435 3.574803 2.154723 11 H 3.578847 3.337595 2.767581 2.401181 1.099644 12 H 3.567400 3.877467 3.402063 2.392239 1.100220 13 H 1.100766 2.167926 2.761682 2.671270 2.914906 14 H 1.098872 2.153270 3.408624 3.916662 3.680892 15 H 2.671941 2.761683 2.167686 1.100760 2.368024 16 H 3.916625 3.408240 2.152781 1.098870 2.576340 6 7 8 9 10 6 C 0.000000 7 H 3.897336 0.000000 8 H 3.436888 2.445160 0.000000 9 H 1.100219 4.833730 4.157313 0.000000 10 H 1.099606 3.992938 3.145323 1.858173 0.000000 11 H 2.154836 3.149720 4.001644 3.100965 2.483069 12 H 2.154731 4.161420 4.834849 2.482484 3.101259 13 H 2.368797 3.847969 3.112126 2.316449 3.043049 14 H 2.576724 4.283761 2.476643 2.600333 2.550336 15 H 2.918297 3.111705 3.847899 3.254126 3.802282 16 H 3.680660 2.475890 4.283354 4.381454 4.344594 11 12 13 14 15 11 H 0.000000 12 H 1.858131 0.000000 13 H 3.801601 3.246050 0.000000 14 H 4.349877 4.377027 1.852521 0.000000 15 H 3.040634 2.314899 2.094988 3.728490 0.000000 16 H 2.545612 2.605196 3.727810 4.996388 1.852466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386294 -1.413366 0.512920 2 6 0 -1.256816 -0.696472 -0.285954 3 6 0 -1.254011 0.700912 -0.286892 4 6 0 -0.381062 1.415188 0.511249 5 6 0 1.458180 0.688623 -0.250241 6 6 0 1.454171 -0.694293 -0.253864 7 1 0 -1.840849 1.225503 -1.057885 8 1 0 -1.846258 -1.219651 -1.055964 9 1 0 1.998275 -1.247952 0.525813 10 1 0 1.295937 -1.241371 -1.194503 11 1 0 1.306122 1.241670 -1.188449 12 1 0 2.004240 1.234513 0.533536 13 1 0 -0.090154 -1.046221 1.507500 14 1 0 -0.276877 -2.497594 0.371504 15 1 0 -0.087822 1.048765 1.506948 16 1 0 -0.267616 2.498785 0.368200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768752 3.8575045 2.4536539 ********************************************************************** 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 -- -1.36483 -1.17079 -1.10545 -0.89143 -0.80930 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58399 -0.53129 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46887 -0.45569 -0.43860 -0.42473 Alpha occ. eigenvalues -- -0.32503 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03376 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20522 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169198 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164970 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169088 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212199 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212086 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 0.878549 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878555 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895331 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892025 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895482 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 0.890059 0.000000 0.000000 0.000000 14 H 0.000000 0.897587 0.000000 0.000000 15 H 0.000000 0.000000 0.890073 0.000000 16 H 0.000000 0.000000 0.000000 0.897656 Mulliken atomic charges: 1 1 C -0.169198 2 C -0.164970 3 C -0.165171 4 C -0.169088 5 C -0.212199 6 C -0.212086 7 H 0.121451 8 H 0.121445 9 H 0.104669 10 H 0.107975 11 H 0.108029 12 H 0.104518 13 H 0.109941 14 H 0.102413 15 H 0.109927 16 H 0.102344 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043156 2 C -0.043524 3 C -0.043720 4 C 0.043183 5 C 0.000347 6 C 0.000558 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 Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|21-Mar-2011|0||# opt=qst2 freq am1 geom=connectivity||cycloadd_1_TSOpt_QST2||0,1|C,-0.3388322937,1.81 4864687,1.2274143487|C,-1.7120043879,1.8022518597,1.3829247663|C,-2.48 10868651,0.7247696343,0.9354480381|C,-1.8957843225,-0.3658629731,0.321 2812933|C,-0.6107062821,-0.9953877799,1.8842422611|C,0.1473777971,0.07 16332586,2.330628334|H,-3.5416941141,0.6797638484,1.2305595415|H,-2.19 61545685,2.5654762439,2.0131325699|H,1.1991178475,0.1664553841,2.02186 5532|H,-0.1124260957,0.5746971441,3.2732634522|H,-1.4717596625,-1.3430 661432,2.4732444954|H,-0.1619643311,-1.7481381267,1.219050098|H,0.1400 713317,1.3634163321,0.3450703031|H,0.2652754491,2.5768114752,1.7392836 5|H,-1.0138151979,-0.2507543317,-0.3272191304|H,-2.4850924542,-1.27526 04828,0.1389991866||Version=IA32W-G03RevE.01|State=1-A|HF=0.1116294|RM SD=0.000e+000|RMSF=5.408e-005|Thermal=0.|Dipole=0.1706636,-0.1353628,0 .0343286|PG=C01 [X(C6H10)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 16:07:05 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; --------------------- cycloadd_1_TSOpt_QST2 --------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\cycloadd_1_TSOpt_QST2.chk Charge = 0 Multiplicity = 1 C,0,-0.3388322937,1.814864687,1.2274143487 C,0,-1.7120043879,1.8022518597,1.3829247663 C,0,-2.4810868651,0.7247696343,0.9354480381 C,0,-1.8957843225,-0.3658629731,0.3212812933 C,0,-0.6107062821,-0.9953877799,1.8842422611 C,0,0.1473777971,0.0716332586,2.330628334 H,0,-3.5416941141,0.6797638484,1.2305595415 H,0,-2.1961545685,2.5654762439,2.0131325699 H,0,1.1991178475,0.1664553841,2.021865532 H,0,-0.1124260957,0.5746971441,3.2732634522 H,0,-1.4717596625,-1.3430661432,2.4732444954 H,0,-0.1619643311,-1.7481381267,1.219050098 H,0,0.1400713317,1.3634163321,0.3450703031 H,0,0.2652754491,2.5768114752,1.73928365 H,0,-1.0138151979,-0.2507543317,-0.3272191304 H,0,-2.4850924542,-1.2752604828,0.1389991866 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.382 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1195 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.3903 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4031 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(1,14) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3974 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.1019 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.7639 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R11 R(3,7) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.7676 calculate D2E/DX2 analytically ! ! R13 R(4,5) 2.1191 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4012 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.3922 calculate D2E/DX2 analytically ! ! R16 R(4,15) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(4,16) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R19 R(5,11) 1.0996 calculate D2E/DX2 analytically ! ! R20 R(5,12) 1.1002 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.9149 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.368 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.5763 calculate D2E/DX2 analytically ! ! R24 R(6,9) 1.1002 calculate D2E/DX2 analytically ! ! R25 R(6,10) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(6,13) 2.3688 calculate D2E/DX2 analytically ! ! R27 R(6,15) 2.9183 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 121.2476 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.01 calculate D2E/DX2 analytically ! ! A3 A(13,1,14) 114.745 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1886 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.6451 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.3868 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.1855 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.3928 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.6406 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 121.2464 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 119.9852 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 114.7403 calculate D2E/DX2 analytically ! ! A13 A(6,5,11) 120.0194 calculate D2E/DX2 analytically ! ! A14 A(6,5,12) 119.9647 calculate D2E/DX2 analytically ! ! A15 A(11,5,12) 115.2705 calculate D2E/DX2 analytically ! ! A16 A(5,6,9) 119.9955 calculate D2E/DX2 analytically ! ! A17 A(5,6,10) 120.0117 calculate D2E/DX2 analytically ! ! A18 A(9,6,10) 115.2777 calculate D2E/DX2 analytically ! ! A19 A(2,1,6) 99.3146 calculate D2E/DX2 analytically ! ! A20 A(6,1,13) 88.8601 calculate D2E/DX2 analytically ! ! A21 A(6,1,14) 101.6377 calculate D2E/DX2 analytically ! ! A22 A(3,4,5) 99.4117 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 88.8368 calculate D2E/DX2 analytically ! ! A24 A(5,4,16) 101.6373 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.9554 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 90.8099 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 90.2672 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 109.9274 calculate D2E/DX2 analytically ! ! A29 A(1,6,9) 90.1336 calculate D2E/DX2 analytically ! ! A30 A(1,6,10) 90.9011 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 34.5884 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,8) -155.6871 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -169.084 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,8) 0.6405 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0227 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) 169.8167 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,4) -169.873 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,7) -0.0336 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,15) -34.6676 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,16) 169.0924 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,15) 155.6179 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,16) -0.6222 calculate D2E/DX2 analytically ! ! D13 D(11,5,6,9) 154.3484 calculate D2E/DX2 analytically ! ! D14 D(11,5,6,10) -0.1818 calculate D2E/DX2 analytically ! ! D15 D(12,5,6,9) -0.1026 calculate D2E/DX2 analytically ! ! D16 D(12,5,6,10) -154.6328 calculate D2E/DX2 analytically ! ! D17 D(6,1,2,3) -59.7668 calculate D2E/DX2 analytically ! ! D18 D(6,1,2,8) 109.9577 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,5) 52.048 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,9) 174.2305 calculate D2E/DX2 analytically ! ! D21 D(2,1,6,10) -70.486 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,5) -69.4527 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,9) 52.7299 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,10) 168.0133 calculate D2E/DX2 analytically ! ! D25 D(14,1,6,5) 175.5009 calculate D2E/DX2 analytically ! ! D26 D(14,1,6,9) -62.3166 calculate D2E/DX2 analytically ! ! D27 D(14,1,6,10) 52.9669 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 59.7199 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,5) -109.9947 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) -51.593 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,11) 70.9163 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) -173.8061 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 69.9098 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,11) -167.5809 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,12) -52.3033 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,6) -175.0537 calculate D2E/DX2 analytically ! ! D37 D(16,4,5,11) -52.5445 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,12) 62.7332 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -0.274 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,9) -102.5216 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,10) 102.9482 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -103.404 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) 102.145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338832 1.814865 1.227414 2 6 0 -1.712004 1.802252 1.382925 3 6 0 -2.481087 0.724770 0.935448 4 6 0 -1.895784 -0.365863 0.321281 5 6 0 -0.610706 -0.995388 1.884242 6 6 0 0.147378 0.071633 2.330628 7 1 0 -3.541694 0.679764 1.230560 8 1 0 -2.196155 2.565476 2.013133 9 1 0 1.199118 0.166455 2.021866 10 1 0 -0.112426 0.574697 3.273263 11 1 0 -1.471760 -1.343066 2.473244 12 1 0 -0.161964 -1.748138 1.219050 13 1 0 0.140071 1.363416 0.345070 14 1 0 0.265275 2.576811 1.739284 15 1 0 -1.013815 -0.250754 -0.327219 16 1 0 -2.485092 -1.275260 0.138999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382007 0.000000 3 C 2.421323 1.397387 0.000000 4 C 2.828560 2.421071 1.381760 0.000000 5 C 2.898768 3.048108 2.712467 2.119097 0.000000 6 C 2.119513 2.711178 3.046628 2.898860 1.382927 7 H 3.398056 2.151966 1.101819 2.151544 3.438622 8 H 2.151840 1.101851 2.151927 3.397842 3.900001 9 H 2.390334 3.399810 3.877618 3.571242 2.155060 10 H 2.403076 2.763860 3.331435 3.574803 2.154723 11 H 3.578847 3.337595 2.767581 2.401181 1.099644 12 H 3.567400 3.877467 3.402063 2.392239 1.100220 13 H 1.100766 2.167926 2.761682 2.671270 2.914906 14 H 1.098872 2.153270 3.408624 3.916662 3.680892 15 H 2.671941 2.761683 2.167686 1.100760 2.368024 16 H 3.916625 3.408240 2.152781 1.098870 2.576340 6 7 8 9 10 6 C 0.000000 7 H 3.897336 0.000000 8 H 3.436888 2.445160 0.000000 9 H 1.100219 4.833730 4.157313 0.000000 10 H 1.099606 3.992938 3.145323 1.858173 0.000000 11 H 2.154836 3.149720 4.001644 3.100965 2.483069 12 H 2.154731 4.161420 4.834849 2.482484 3.101259 13 H 2.368797 3.847969 3.112126 2.316449 3.043049 14 H 2.576724 4.283761 2.476643 2.600333 2.550336 15 H 2.918297 3.111705 3.847899 3.254126 3.802282 16 H 3.680660 2.475890 4.283354 4.381454 4.344594 11 12 13 14 15 11 H 0.000000 12 H 1.858131 0.000000 13 H 3.801601 3.246050 0.000000 14 H 4.349877 4.377027 1.852521 0.000000 15 H 3.040634 2.314899 2.094988 3.728490 0.000000 16 H 2.545612 2.605196 3.727810 4.996388 1.852466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386294 -1.413366 0.512920 2 6 0 -1.256816 -0.696472 -0.285954 3 6 0 -1.254011 0.700912 -0.286892 4 6 0 -0.381062 1.415188 0.511249 5 6 0 1.458180 0.688623 -0.250241 6 6 0 1.454171 -0.694293 -0.253864 7 1 0 -1.840849 1.225503 -1.057885 8 1 0 -1.846258 -1.219651 -1.055964 9 1 0 1.998275 -1.247952 0.525813 10 1 0 1.295937 -1.241371 -1.194503 11 1 0 1.306122 1.241670 -1.188449 12 1 0 2.004240 1.234513 0.533536 13 1 0 -0.090154 -1.046221 1.507500 14 1 0 -0.276877 -2.497594 0.371504 15 1 0 -0.087822 1.048765 1.506948 16 1 0 -0.267616 2.498785 0.368200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768752 3.8575045 2.4536539 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9993621192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\cycloadd_1_TSOpt_QST2.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788158 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427519 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070880 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025953 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037723 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037615 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.593D-04 DiagD=F ESCF= 3.037519 Diff=-0.963D-04 RMSDP= 0.436D-04. It= 8 PL= 0.332D-04 DiagD=F ESCF= 3.037544 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037539 Diff=-0.537D-05 RMSDP= 0.633D-04. It= 10 PL= 0.647D-04 DiagD=F ESCF= 3.037534 Diff=-0.522D-05 RMSDP= 0.418D-04. It= 11 PL= 0.244D-04 DiagD=F ESCF= 3.037543 Diff= 0.951D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037538 Diff=-0.490D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037524 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037533 Diff= 0.874D-05 RMSDP= 0.554D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037532 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.691D-06 DiagD=F ESCF= 3.037532 Diff=-0.440D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.450D-06 DiagD=F ESCF= 3.037532 Diff= 0.248D-06 RMSDP= 0.996D-06. It= 18 PL= 0.423D-06 DiagD=F ESCF= 3.037532 Diff= 0.152D-07 RMSDP= 0.687D-06. It= 19 PL= 0.207D-06 DiagD=F ESCF= 3.037532 Diff=-0.236D-07 RMSDP= 0.520D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.037532 Diff=-0.134D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.037532 Diff=-0.769D-09 RMSDP= 0.109D-05. It= 22 PL= 0.500D-06 DiagD=F ESCF= 3.037532 Diff=-0.293D-09 RMSDP= 0.449D-06. It= 23 PL= 0.135D-06 DiagD=F ESCF= 3.037532 Diff= 0.594D-09 RMSDP= 0.339D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.037532 Diff=-0.554D-09 RMSDP= 0.921D-06. It= 25 PL= 0.366D-07 DiagD=F ESCF= 3.037532 Diff=-0.247D-08 RMSDP= 0.347D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 45 J= 10 Difference= 6.8197267454D-05 Max difference between analytic and numerical forces: I= 14 Difference= 9.1424296880D-05 Energy= 0.111629426039 NIter= 26. Dipole moment= 0.214880 -0.000945 0.049532 ********************************************************************** 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 -- -1.36483 -1.17079 -1.10545 -0.89143 -0.80930 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58399 -0.53129 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46887 -0.45569 -0.43860 -0.42473 Alpha occ. eigenvalues -- -0.32503 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03376 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20522 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169198 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164970 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169088 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212199 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212086 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 0.878549 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878555 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895331 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892025 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895482 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 0.890059 0.000000 0.000000 0.000000 14 H 0.000000 0.897587 0.000000 0.000000 15 H 0.000000 0.000000 0.890073 0.000000 16 H 0.000000 0.000000 0.000000 0.897656 Mulliken atomic charges: 1 1 C -0.169198 2 C -0.164970 3 C -0.165171 4 C -0.169088 5 C -0.212199 6 C -0.212086 7 H 0.121451 8 H 0.121445 9 H 0.104669 10 H 0.107975 11 H 0.108029 12 H 0.104518 13 H 0.109941 14 H 0.102413 15 H 0.109927 16 H 0.102344 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043156 2 C -0.043524 3 C -0.043720 4 C 0.043183 5 C 0.000347 6 C 0.000558 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 Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.033140 2 C -0.168660 3 C -0.169036 4 C -0.032775 5 C -0.129213 6 C -0.128746 7 H 0.101548 8 H 0.101540 9 H 0.064722 10 H 0.052329 11 H 0.052540 12 H 0.064462 13 H 0.044949 14 H 0.067358 15 H 0.044915 16 H 0.067269 Sum of APT charges= 0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079167 2 C -0.067120 3 C -0.067487 4 C 0.079408 5 C -0.012211 6 C -0.011695 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= 0.00006 Full mass-weighted force constant matrix: Low frequencies --- -955.6625 -8.4073 -5.3459 -0.4781 0.0407 0.1297 Low frequencies --- 3.7149 146.8802 246.6995 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3288314 1.4097837 1.2384762 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.6625 146.8801 246.6994 Red. masses -- 6.2224 1.9524 4.8545 Frc consts -- 3.3482 0.0248 0.1741 IR Inten -- 5.5855 0.2698 0.3438 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 -0.12 0.05 0.13 0.01 -0.09 -0.11 -0.22 0.04 0.09 8 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 9 1 0.22 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 10 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 11 1 0.22 -0.06 -0.09 0.22 0.23 0.29 -0.19 -0.27 -0.02 12 1 0.21 -0.06 -0.09 0.02 -0.27 0.37 -0.14 -0.15 -0.03 13 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 14 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 15 1 -0.27 0.08 0.16 -0.10 0.12 -0.02 -0.07 0.14 0.02 16 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 4 5 6 A A A Frequencies -- 272.1943 389.5335 421.9337 Red. masses -- 2.8216 2.8251 2.0646 Frc consts -- 0.1232 0.2526 0.2166 IR Inten -- 0.4622 0.0436 2.4917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.15 0.01 0.24 0.05 -0.04 0.00 0.05 2 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 -0.03 -0.12 3 6 0.17 0.00 -0.09 -0.10 0.00 -0.06 -0.11 -0.03 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 0.38 0.02 -0.23 -0.11 0.12 0.04 -0.39 0.01 0.35 8 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 0.39 0.00 -0.35 9 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.01 10 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 11 1 -0.25 0.00 -0.06 0.05 0.01 0.00 0.20 0.05 -0.02 12 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 13 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 -0.28 0.02 0.12 14 1 -0.05 0.01 0.29 0.08 0.21 0.33 0.09 0.01 0.07 15 1 -0.12 -0.12 0.14 -0.02 -0.47 -0.02 0.28 0.02 -0.12 16 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 -0.08 0.01 -0.07 7 8 9 A A A Frequencies -- 505.9232 629.5936 685.2254 Red. masses -- 3.5535 2.0823 1.0991 Frc consts -- 0.5359 0.4863 0.3040 IR Inten -- 0.8548 0.5498 1.2955 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 0.04 -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 0.25 -0.07 -0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 8 1 -0.25 -0.06 0.25 0.24 0.03 0.06 -0.03 0.00 0.00 9 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 0.38 -0.11 -0.29 10 1 -0.24 0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 11 1 0.24 0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 12 1 0.25 0.03 -0.12 -0.03 -0.01 0.03 0.38 0.11 -0.29 13 1 0.02 -0.18 0.02 0.08 -0.48 0.19 0.01 -0.03 -0.01 14 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 15 1 -0.02 -0.18 -0.02 -0.09 -0.48 -0.19 0.01 0.03 -0.01 16 1 -0.15 0.01 0.23 0.13 -0.05 0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 729.2910 816.8012 876.0281 Red. masses -- 1.1441 1.2531 1.0229 Frc consts -- 0.3585 0.4926 0.4625 IR Inten -- 20.3319 0.3711 0.3645 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 0.02 -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 -0.31 0.03 0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 8 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 9 1 0.00 0.02 0.02 -0.04 0.03 0.04 0.23 0.42 0.13 10 1 0.01 -0.01 0.02 -0.04 -0.01 0.03 -0.09 -0.42 0.26 11 1 0.01 0.01 0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 12 1 0.00 -0.02 0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 13 1 0.25 0.14 -0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 14 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 15 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 0.03 0.01 -0.01 16 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.1174 923.0664 938.2660 Red. masses -- 1.2162 1.1512 1.0718 Frc consts -- 0.6014 0.5779 0.5559 IR Inten -- 2.4094 29.0783 0.9445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 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 -0.08 0.02 0.07 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 8 1 -0.08 -0.02 0.07 0.38 0.05 -0.32 0.01 -0.02 0.03 9 1 0.29 0.05 -0.14 0.08 -0.01 -0.05 -0.42 -0.03 0.22 10 1 0.27 0.00 -0.09 0.09 0.04 -0.03 0.49 0.04 -0.14 11 1 0.28 0.00 -0.09 0.09 -0.04 -0.03 -0.49 0.04 0.14 12 1 0.28 -0.05 -0.13 0.08 0.01 -0.05 0.43 -0.03 -0.23 13 1 -0.34 -0.20 0.20 0.24 0.01 -0.09 -0.06 0.00 0.03 14 1 -0.32 -0.05 0.02 -0.37 -0.05 0.13 -0.02 -0.01 0.03 15 1 -0.34 0.20 0.20 0.25 -0.01 -0.09 0.05 0.00 -0.02 16 1 -0.32 0.05 0.02 -0.37 0.05 0.13 0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.0504 992.5604 1046.2935 Red. masses -- 1.4586 1.2840 1.0832 Frc consts -- 0.8322 0.7453 0.6987 IR Inten -- 4.6541 2.4562 1.3731 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 0.03 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 7 1 -0.48 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 8 1 0.49 0.04 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 9 1 0.01 0.02 0.00 0.12 0.03 -0.05 -0.32 -0.06 0.17 10 1 0.04 0.00 0.00 0.08 0.01 -0.03 -0.26 -0.12 0.11 11 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.27 -0.12 -0.11 12 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 13 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 14 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 15 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 16 1 0.15 -0.02 -0.06 0.27 0.11 0.42 -0.27 0.06 0.16 19 20 21 A A A Frequencies -- 1088.5301 1100.5691 1101.0870 Red. masses -- 1.5748 1.2084 1.3578 Frc consts -- 1.0994 0.8623 0.9699 IR Inten -- 0.1026 34.8769 0.4177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.05 0.07 0.02 -0.05 -0.05 -0.06 0.02 2 6 -0.02 -0.06 -0.08 0.00 0.01 0.02 0.02 0.04 0.02 3 6 0.01 -0.06 0.08 0.00 -0.02 0.03 -0.02 0.04 -0.01 4 6 0.04 0.09 -0.05 0.06 -0.01 -0.04 0.06 -0.06 -0.03 5 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 0.08 -0.02 -0.03 6 6 -0.04 -0.01 0.01 0.05 0.01 -0.02 -0.07 -0.01 0.02 7 1 0.01 -0.21 -0.02 0.01 -0.06 -0.01 0.00 0.13 0.04 8 1 -0.01 -0.21 0.02 0.01 0.03 0.00 0.00 0.14 -0.04 9 1 0.12 0.04 -0.06 -0.34 -0.10 0.17 0.24 0.09 -0.11 10 1 0.20 0.01 -0.04 -0.38 -0.11 0.12 0.26 0.03 -0.06 11 1 -0.19 0.01 0.04 -0.32 0.10 0.10 -0.34 0.05 0.09 12 1 -0.12 0.04 0.06 -0.28 0.08 0.14 -0.31 0.11 0.15 13 1 0.37 -0.23 0.02 -0.36 -0.07 0.12 0.20 0.18 -0.13 14 1 -0.21 0.11 -0.36 -0.30 -0.04 0.12 0.35 -0.01 0.03 15 1 -0.37 -0.22 -0.02 -0.31 0.03 0.09 -0.28 0.19 0.16 16 1 0.21 0.11 0.36 -0.23 0.04 0.13 -0.41 0.00 0.00 22 23 24 A A A Frequencies -- 1170.4313 1208.2547 1267.8667 Red. masses -- 1.4783 1.1964 1.1692 Frc consts -- 1.1931 1.0291 1.1074 IR Inten -- 0.0811 0.2401 0.4079 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 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 8 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 9 1 0.13 0.46 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 10 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 11 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 12 1 -0.12 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 13 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 14 1 -0.02 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 15 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 16 1 0.01 0.00 -0.02 0.05 0.06 0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.5961 1370.7691 1393.0611 Red. masses -- 1.1957 1.2494 1.1028 Frc consts -- 1.2908 1.3832 1.2609 IR Inten -- 0.0220 0.4060 0.7592 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 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.12 -0.03 8 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.12 0.03 9 1 0.09 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.18 -0.12 10 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 0.07 -0.17 0.10 11 1 -0.07 -0.38 -0.17 0.11 0.26 0.12 -0.07 -0.17 -0.10 12 1 0.08 -0.39 0.16 0.02 0.25 -0.17 0.02 -0.18 0.12 13 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 14 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.21 -0.03 0.40 15 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.39 -0.09 16 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.21 -0.02 -0.40 28 29 30 A A A Frequencies -- 1395.4664 1484.0996 1540.8130 Red. masses -- 1.1155 1.8384 3.8024 Frc consts -- 1.2799 2.3857 5.3187 IR Inten -- 0.2664 0.9761 3.6607 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 -0.02 0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 3 6 -0.01 -0.02 -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 0.02 0.07 0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 8 1 -0.02 0.07 -0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 9 1 -0.03 -0.35 -0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 10 1 0.16 -0.37 0.21 -0.08 0.04 -0.04 -0.28 0.12 -0.18 11 1 -0.16 -0.37 -0.21 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 12 1 0.03 -0.35 0.26 -0.05 -0.04 0.10 -0.08 -0.11 0.33 13 1 -0.08 0.19 -0.04 -0.02 0.42 -0.07 0.19 0.02 -0.08 14 1 -0.11 0.01 -0.18 -0.20 -0.03 -0.43 0.21 0.00 0.09 15 1 0.08 0.19 0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 16 1 0.11 0.01 0.18 -0.20 0.03 -0.43 0.22 0.00 0.09 31 32 33 A A A Frequencies -- 1689.5847 1720.6639 3144.3826 Red. masses -- 6.6530 8.8719 1.0978 Frc consts -- 11.1899 15.4761 6.3953 IR Inten -- 3.8776 0.0634 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.19 0.20 0.09 -0.14 0.12 0.00 0.01 0.01 2 6 -0.23 0.21 -0.22 -0.13 0.43 -0.11 0.00 0.00 0.00 3 6 0.23 0.20 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 6 -0.19 -0.19 -0.20 0.10 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 -0.05 -0.36 0.01 0.07 0.01 -0.01 -0.05 0.04 -0.06 8 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 9 1 -0.05 -0.03 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 10 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 11 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 12 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.35 13 1 0.07 0.21 0.09 0.12 0.17 -0.01 -0.05 -0.06 -0.16 14 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.08 -0.01 15 1 -0.06 0.21 -0.09 0.12 -0.18 0.00 0.05 -0.06 0.16 16 1 0.04 -0.16 0.16 0.08 0.11 0.03 -0.01 -0.08 0.01 34 35 36 A A A Frequencies -- 3149.1029 3150.5238 3173.9104 Red. masses -- 1.0936 1.0912 1.1084 Frc consts -- 6.3900 6.3814 6.5787 IR Inten -- 3.0505 0.8417 7.6842 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.01 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 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 0.06 6 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 7 1 0.13 -0.12 0.17 0.19 -0.17 0.25 0.03 -0.03 0.04 8 1 0.14 0.13 0.19 -0.19 -0.17 -0.24 0.04 0.04 0.05 9 1 0.02 -0.02 0.03 0.08 -0.08 0.11 -0.29 0.31 -0.40 10 1 0.00 0.01 0.02 0.02 0.07 0.12 -0.05 -0.21 -0.32 11 1 0.00 -0.02 0.03 -0.02 0.07 -0.12 -0.05 0.22 -0.33 12 1 0.03 0.03 0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 13 1 -0.16 -0.18 -0.53 0.13 0.15 0.44 0.00 0.00 -0.01 14 1 0.04 -0.31 -0.02 -0.03 0.27 0.02 0.01 -0.04 -0.01 15 1 -0.15 0.17 -0.51 -0.14 0.16 -0.47 0.00 0.00 -0.02 16 1 0.04 0.30 -0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 37 38 39 A A A Frequencies -- 3174.3796 3183.1990 3187.0598 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4428 6.4826 6.2887 IR Inten -- 12.2233 42.1700 18.2884 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 -0.02 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 0.00 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 0.32 -0.28 0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 8 1 -0.33 -0.29 -0.43 0.35 0.30 0.44 0.04 0.04 0.06 9 1 -0.01 0.01 -0.01 0.05 -0.05 0.07 -0.19 0.18 -0.28 10 1 0.00 -0.02 -0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 11 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.09 -0.28 0.50 12 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 13 1 -0.08 -0.09 -0.26 0.07 0.07 0.22 0.02 0.02 0.06 14 1 0.03 -0.22 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 15 1 0.08 -0.08 0.26 0.07 -0.07 0.22 0.02 -0.02 0.06 16 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.9214 3198.0087 3198.5200 Red. masses -- 1.0515 1.0550 1.0508 Frc consts -- 6.3278 6.3571 6.3338 IR Inten -- 1.2329 4.4432 41.6919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 2 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 0.01 0.01 0.04 0.02 0.01 0.03 0.01 5 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.01 0.03 0.00 6 6 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 7 1 -0.01 0.01 -0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 8 1 0.01 0.01 0.02 0.02 0.02 0.03 0.02 0.02 0.03 9 1 -0.15 0.15 -0.23 -0.05 0.05 -0.07 0.17 -0.17 0.26 10 1 0.06 0.18 0.31 0.01 0.04 0.07 -0.06 -0.18 -0.33 11 1 -0.05 0.17 -0.31 0.01 -0.02 0.03 0.06 -0.18 0.32 12 1 0.15 0.15 0.23 -0.03 -0.03 -0.04 -0.18 -0.17 -0.26 13 1 0.07 0.10 0.24 -0.09 -0.13 -0.29 0.06 0.09 0.21 14 1 0.05 -0.45 -0.06 -0.06 0.62 0.09 0.04 -0.37 -0.05 15 1 -0.07 0.10 -0.23 -0.08 0.12 -0.28 -0.07 0.10 -0.24 16 1 -0.05 -0.43 0.06 -0.07 -0.60 0.09 -0.04 -0.42 0.06 ------------------- - 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 -- 412.33554 467.85200 735.53209 X 0.99964 0.00092 0.02693 Y -0.00092 1.00000 -0.00004 Z -0.02693 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21006 0.18513 0.11776 Rotational constants (GHZ): 4.37688 3.85750 2.45365 1 imaginary frequencies ignored. Zero-point vibrational energy 371800.9 (Joules/Mol) 88.86255 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.33 354.95 391.63 560.45 607.07 (Kelvin) 727.91 905.84 985.89 1049.29 1175.19 1260.41 1318.09 1328.09 1349.95 1415.83 1428.07 1505.38 1566.15 1583.47 1584.22 1683.99 1738.41 1824.18 1947.52 1972.23 2004.30 2007.76 2135.29 2216.88 2430.93 2475.65 4524.06 4530.85 4532.90 4566.54 4567.22 4579.91 4585.46 4598.21 4601.22 4601.95 Zero-point correction= 0.141611 (Hartree/Particle) Thermal correction to Energy= 0.147790 Thermal correction to Enthalpy= 0.148734 Thermal correction to Gibbs Free Energy= 0.112349 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223978 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.890 76.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.962 17.928 10.997 Vibration 1 0.617 1.906 2.712 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.725 1.582 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.423 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.210457D-51 -51.676837 -118.990313 Total V=0 0.288264D+14 13.459790 30.992312 Vib (Bot) 0.533998D-64 -64.272461 -147.992810 Vib (Bot) 1 0.138174D+01 0.140426 0.323342 Vib (Bot) 2 0.792362D+00 -0.101076 -0.232737 Vib (Bot) 3 0.709217D+00 -0.149221 -0.343594 Vib (Bot) 4 0.461041D+00 -0.336260 -0.774268 Vib (Bot) 5 0.415538D+00 -0.381389 -0.878181 Vib (Bot) 6 0.323146D+00 -0.490601 -1.129651 Vib (V=0) 0.731418D+01 0.864166 1.989815 Vib (V=0) 1 0.196942D+01 0.294339 0.677740 Vib (V=0) 2 0.143693D+01 0.157436 0.362509 Vib (V=0) 3 0.136775D+01 0.136006 0.313166 Vib (V=0) 4 0.118012D+01 0.071925 0.165614 Vib (V=0) 5 0.115013D+01 0.060748 0.139877 Vib (V=0) 6 0.109533D+01 0.039547 0.091060 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134843D+06 5.129827 11.811863 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165842 -0.000047817 0.000033455 2 6 0.000205397 0.000092212 0.000028511 3 6 -0.000040471 0.000025707 0.000069531 4 6 0.000062041 -0.000123301 -0.000131709 5 6 0.000002468 -0.000020573 0.000078491 6 6 0.000012332 0.000021055 -0.000021228 7 1 -0.000020242 0.000011010 -0.000002934 8 1 0.000020974 0.000002912 -0.000008474 9 1 -0.000011985 0.000002451 -0.000007620 10 1 0.000004926 -0.000002132 0.000006059 11 1 -0.000001315 0.000028034 -0.000005350 12 1 -0.000038223 0.000006842 -0.000026636 13 1 -0.000017242 0.000022283 0.000001222 14 1 -0.000024811 -0.000000061 -0.000003471 15 1 0.000000276 0.000009404 -0.000009042 16 1 0.000011715 -0.000028026 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205397 RMS 0.000054096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000178922 RMS 0.000027838 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 --- -0.06740 0.00148 0.00718 0.00779 0.00907 Eigenvalues --- 0.01113 0.01121 0.01250 0.01425 0.01682 Eigenvalues --- 0.01837 0.01930 0.02109 0.02311 0.03069 Eigenvalues --- 0.03258 0.03524 0.04240 0.04756 0.04808 Eigenvalues --- 0.04951 0.05174 0.05575 0.05953 0.07964 Eigenvalues --- 0.11477 0.11557 0.15004 0.30708 0.31210 Eigenvalues --- 0.32237 0.32683 0.33482 0.34172 0.35354 Eigenvalues --- 0.35387 0.35977 0.36437 0.40506 0.55060 Eigenvalues --- 0.56264 0.654671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11608 0.44659 0.15882 0.14209 -0.01327 R6 R7 R8 R9 R10 1 -0.00125 0.12019 0.00214 0.03443 -0.11452 R11 R12 R13 R14 R15 1 0.00168 0.03585 0.37203 0.10728 0.13100 R16 R17 R18 R19 R20 1 -0.01044 -0.01775 -0.14319 -0.01059 -0.01248 R21 R22 R23 R24 R25 1 0.04100 0.08593 0.18558 -0.01540 -0.01428 R26 R27 A1 A2 A3 1 0.09214 0.01476 0.03659 0.03079 0.00844 A4 A5 A6 A7 A8 1 0.02972 0.01346 -0.04153 0.02578 -0.04037 A9 A10 A11 A12 A13 1 0.01609 0.03326 0.04713 0.00671 0.04556 A14 A15 A16 A17 A18 1 0.06277 -0.01369 0.06764 0.05202 -0.01536 A19 A20 A21 A22 A23 1 -0.03116 -0.15982 -0.00437 -0.01234 -0.12832 A24 A25 A26 A27 A28 1 -0.08483 -0.00702 -0.11914 -0.10510 0.00402 A29 A30 D1 D2 D3 1 -0.12505 -0.13549 -0.18926 -0.18277 0.02691 D4 D5 D6 D7 D8 1 0.03340 -0.00662 0.00457 -0.01842 -0.00723 D9 D10 D11 D12 D13 1 0.17380 -0.07285 0.16809 -0.07856 0.24974 D14 D15 D16 D17 D18 1 -0.01294 0.01225 -0.25043 0.01232 0.01881 D19 D20 D21 D22 D23 1 -0.01948 0.00133 -0.01770 -0.02547 -0.00466 D24 D25 D26 D27 D28 1 -0.02369 0.00106 0.02186 0.00284 0.02065 D29 D30 D31 D32 D33 1 0.01494 0.01843 0.01409 -0.00289 0.02794 D34 D35 D36 D37 D38 1 0.02359 0.00662 0.00059 -0.00375 -0.02073 D39 D40 D41 D42 D43 1 -0.00309 0.11781 -0.14487 0.12885 -0.10864 Angle between quadratic step and forces= 80.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202618 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61162 -0.00018 0.00000 -0.00025 -0.00025 2.61137 R2 4.00530 0.00000 0.00000 -0.00053 -0.00053 4.00477 R3 4.51708 0.00001 0.00000 0.00093 0.00093 4.51801 R4 4.54116 0.00000 0.00000 -0.00167 -0.00167 4.53949 R5 2.08015 -0.00002 0.00000 -0.00002 -0.00002 2.08012 R6 2.07657 -0.00002 0.00000 0.00000 0.00000 2.07657 R7 2.64068 0.00008 0.00000 0.00013 0.00013 2.64081 R8 2.08220 -0.00001 0.00000 -0.00004 -0.00004 2.08216 R9 5.22294 -0.00004 0.00000 0.00273 0.00273 5.22567 R10 2.61115 0.00013 0.00000 0.00022 0.00022 2.61137 R11 2.08214 0.00002 0.00000 0.00002 0.00002 2.08216 R12 5.22997 0.00001 0.00000 -0.00433 -0.00433 5.22564 R13 4.00451 0.00000 0.00000 0.00024 0.00024 4.00476 R14 4.53757 0.00001 0.00000 0.00193 0.00193 4.53951 R15 4.52068 -0.00005 0.00000 -0.00269 -0.00269 4.51799 R16 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R17 2.07656 0.00001 0.00000 0.00001 0.00001 2.07657 R18 2.61335 0.00000 0.00000 0.00002 0.00002 2.61337 R19 2.07803 -0.00002 0.00000 -0.00004 -0.00004 2.07798 R20 2.07911 0.00002 0.00000 -0.00003 -0.00003 2.07909 R21 5.50837 0.00000 0.00000 0.00371 0.00371 5.51208 R22 4.47492 0.00001 0.00000 0.00141 0.00141 4.47633 R23 4.86858 0.00001 0.00000 0.00013 0.00013 4.86871 R24 2.07911 -0.00001 0.00000 -0.00003 -0.00003 2.07909 R25 2.07795 0.00001 0.00000 0.00003 0.00003 2.07798 R26 4.47638 0.00000 0.00000 -0.00004 -0.00004 4.47633 R27 5.51478 0.00002 0.00000 -0.00275 -0.00275 5.51203 A1 2.11617 0.00000 0.00000 -0.00007 -0.00007 2.11610 A2 2.09457 -0.00002 0.00000 -0.00019 -0.00019 2.09437 A3 2.00268 0.00001 0.00000 -0.00003 -0.00003 2.00265 A4 2.11514 -0.00001 0.00000 -0.00008 -0.00008 2.11506 A5 2.08820 -0.00001 0.00000 -0.00001 -0.00001 2.08819 A6 2.06624 0.00002 0.00000 0.00011 0.00011 2.06635 A7 2.11509 0.00000 0.00000 -0.00003 -0.00003 2.11506 A8 2.06634 -0.00001 0.00000 0.00001 0.00001 2.06635 A9 2.08812 0.00001 0.00000 0.00006 0.00006 2.08819 A10 2.11615 -0.00001 0.00000 -0.00005 -0.00005 2.11610 A11 2.09414 0.00002 0.00000 0.00024 0.00024 2.09437 A12 2.00260 0.00000 0.00000 0.00005 0.00005 2.00265 A13 2.09473 -0.00001 0.00000 -0.00020 -0.00020 2.09454 A14 2.09378 0.00001 0.00000 0.00045 0.00045 2.09423 A15 2.01185 0.00000 0.00000 0.00012 0.00012 2.01197 A16 2.09432 -0.00001 0.00000 -0.00009 -0.00009 2.09422 A17 2.09460 0.00001 0.00000 -0.00006 -0.00006 2.09454 A18 2.01198 0.00000 0.00000 0.00000 0.00000 2.01197 A19 1.73337 0.00003 0.00000 0.00055 0.00055 1.73392 A20 1.55090 0.00000 0.00000 0.00023 0.00024 1.55114 A21 1.77391 0.00000 0.00000 -0.00006 -0.00006 1.77385 A22 1.73506 -0.00004 0.00000 -0.00114 -0.00115 1.73392 A23 1.55049 0.00001 0.00000 0.00065 0.00065 1.55114 A24 1.77391 0.00000 0.00000 -0.00006 -0.00006 1.77385 A25 1.91908 0.00000 0.00000 -0.00024 -0.00025 1.91884 A26 1.58493 0.00001 0.00000 0.00095 0.00095 1.58588 A27 1.57546 -0.00003 0.00000 -0.00157 -0.00157 1.57389 A28 1.91860 0.00000 0.00000 0.00025 0.00024 1.91884 A29 1.57313 0.00001 0.00000 0.00077 0.00077 1.57390 A30 1.58652 0.00000 0.00000 -0.00066 -0.00066 1.58586 D1 0.60368 0.00002 0.00000 0.00074 0.00074 0.60442 D2 -2.71725 0.00002 0.00000 0.00086 0.00086 -2.71639 D3 -2.95107 -0.00001 0.00000 -0.00009 -0.00009 -2.95116 D4 0.01118 -0.00001 0.00000 0.00003 0.00003 0.01121 D5 -0.00040 -0.00001 0.00000 0.00040 0.00040 0.00001 D6 2.96386 0.00000 0.00000 0.00070 0.00069 2.96455 D7 -2.96484 0.00000 0.00000 0.00030 0.00030 -2.96454 D8 -0.00059 0.00001 0.00000 0.00059 0.00059 0.00001 D9 -0.60506 0.00002 0.00000 0.00064 0.00064 -0.60442 D10 2.95122 -0.00002 0.00000 -0.00006 -0.00006 2.95116 D11 2.71604 0.00001 0.00000 0.00035 0.00035 2.71640 D12 -0.01086 -0.00002 0.00000 -0.00035 -0.00035 -0.01121 D13 2.69389 0.00002 0.00000 0.00280 0.00280 2.69669 D14 -0.00317 0.00003 0.00000 0.00318 0.00318 0.00001 D15 -0.00179 0.00000 0.00000 0.00181 0.00181 0.00002 D16 -2.69885 0.00001 0.00000 0.00219 0.00219 -2.69666 D17 -1.04313 0.00000 0.00000 0.00013 0.00013 -1.04299 D18 1.91912 0.00000 0.00000 0.00025 0.00025 1.91938 D19 0.90841 0.00002 0.00000 -0.00375 -0.00375 0.90466 D20 3.04090 0.00001 0.00000 -0.00346 -0.00346 3.03743 D21 -1.23021 0.00001 0.00000 -0.00345 -0.00346 -1.23367 D22 -1.21218 0.00001 0.00000 -0.00377 -0.00377 -1.21594 D23 0.92031 0.00001 0.00000 -0.00348 -0.00348 0.91683 D24 2.93239 0.00000 0.00000 -0.00347 -0.00347 2.92891 D25 3.06307 0.00000 0.00000 -0.00378 -0.00378 3.05929 D26 -1.08763 0.00000 0.00000 -0.00350 -0.00350 -1.09112 D27 0.92445 -0.00001 0.00000 -0.00349 -0.00349 0.92096 D28 1.04231 0.00000 0.00000 0.00069 0.00069 1.04300 D29 -1.91977 0.00000 0.00000 0.00040 0.00040 -1.91937 D30 -0.90047 0.00001 0.00000 -0.00424 -0.00424 -0.90471 D31 1.23772 0.00000 0.00000 -0.00410 -0.00410 1.23363 D32 -3.03349 0.00000 0.00000 -0.00399 -0.00399 -3.03748 D33 1.22016 0.00000 0.00000 -0.00426 -0.00426 1.21590 D34 -2.92484 -0.00001 0.00000 -0.00412 -0.00411 -2.92895 D35 -0.91286 -0.00001 0.00000 -0.00401 -0.00401 -0.91687 D36 -3.05526 -0.00001 0.00000 -0.00407 -0.00407 -3.05933 D37 -0.91707 -0.00001 0.00000 -0.00393 -0.00393 -0.92100 D38 1.09490 -0.00001 0.00000 -0.00382 -0.00382 1.09108 D39 -0.00478 0.00004 0.00000 0.00481 0.00481 0.00003 D40 -1.78934 0.00003 0.00000 0.00373 0.00373 -1.78561 D41 1.79679 0.00004 0.00000 0.00411 0.00411 1.80089 D42 -1.80474 0.00003 0.00000 0.00388 0.00388 -1.80086 D43 1.78277 0.00001 0.00000 0.00289 0.00289 1.78566 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007839 0.001800 NO RMS Displacement 0.002026 0.001200 NO Predicted change in Energy=-4.946780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|21-Mar-2011|0||#N Geom=AllChec k Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||cycloadd_1_TSOpt_QST2||0 ,1|C,-0.3388322937,1.814864687,1.2274143487|C,-1.7120043879,1.80225185 97,1.3829247663|C,-2.4810868651,0.7247696343,0.9354480381|C,-1.8957843 225,-0.3658629731,0.3212812933|C,-0.6107062821,-0.9953877799,1.8842422 611|C,0.1473777971,0.0716332586,2.330628334|H,-3.5416941141,0.67976384 84,1.2305595415|H,-2.1961545685,2.5654762439,2.0131325699|H,1.19911784 75,0.1664553841,2.021865532|H,-0.1124260957,0.5746971441,3.2732634522| H,-1.4717596625,-1.3430661432,2.4732444954|H,-0.1619643311,-1.74813812 67,1.219050098|H,0.1400713317,1.3634163321,0.3450703031|H,0.2652754491 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 16:07:12 2011.