Entering Link 1 = C:\G03W\l1.exe PID= 124. 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 11-Feb-2011 ****************************************** %chk=D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\finding_boat_ts_original_g eometry.chk ----------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.70659 -1.2497 0.39399 C 1.39973 -1.33397 0.14243 C 0.56146 -0.24689 -0.47228 C -0.56146 0.24689 0.47227 C -1.39973 1.33396 -0.14245 C -2.7066 1.2497 -0.39397 H 3.25751 -2.06895 0.84841 H 0.86832 -2.25044 0.40672 H -0.86831 2.25042 -0.40677 H -3.27876 0.35648 -0.14976 H -3.25751 2.06895 -0.84839 H 3.27875 -0.35647 0.14981 H 0.09452 -0.6147 -1.39748 H 1.20138 0.59858 -0.75732 H -1.20138 -0.59858 0.75731 H -0.09452 0.61471 1.39747 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.58246 -0.18134 -0.47654 C -1.56455 -1.13579 0.1454 C -2.85239 -0.87571 0.37368 C 2.85238 0.87571 -0.3737 C 1.56456 1.13579 -0.14539 C 0.58246 0.18134 0.47655 H -0.15516 -0.62696 -1.38657 H -1.16173 -2.10805 0.43627 H 1.16174 2.10807 -0.43623 H 1.10188 -0.73432 0.78853 H 0.15516 0.62695 1.38658 H -1.10187 0.73432 -0.78853 H -3.51228 -1.6058 0.83488 H -3.29893 0.07928 0.1027 H 3.29892 -0.07929 -0.10275 H 3.51227 1.6058 -0.8349 Iteration 1 RMS(Cart)= 0.14941211 RMS(Int)= 0.66363511 Iteration 2 RMS(Cart)= 0.13974917 RMS(Int)= 0.58724589 Iteration 3 RMS(Cart)= 0.12255065 RMS(Int)= 0.51628168 Iteration 4 RMS(Cart)= 0.09543433 RMS(Int)= 0.45194955 Iteration 5 RMS(Cart)= 0.08218587 RMS(Int)= 0.39265667 Iteration 6 RMS(Cart)= 0.07579722 RMS(Int)= 0.33751270 Iteration 7 RMS(Cart)= 0.07164828 RMS(Int)= 0.28642516 Iteration 8 RMS(Cart)= 0.06790482 RMS(Int)= 0.23998476 Iteration 9 RMS(Cart)= 0.06360721 RMS(Int)= 0.19971247 Iteration 10 RMS(Cart)= 0.05724442 RMS(Int)= 0.16691653 Iteration 11 RMS(Cart)= 0.05152092 RMS(Int)= 0.14222258 Iteration 12 RMS(Cart)= 0.04070558 RMS(Int)= 0.12639238 Iteration 13 RMS(Cart)= 0.02790603 RMS(Int)= 0.11577422 Iteration 14 RMS(Cart)= 0.02751206 RMS(Int)= 0.10820030 Iteration 15 RMS(Cart)= 0.02656639 RMS(Int)= 0.10358328 Iteration 16 RMS(Cart)= 0.02489602 RMS(Int)= 0.10175887 Iteration 17 RMS(Cart)= 0.00664160 RMS(Int)= 0.10170631 Iteration 18 RMS(Cart)= 0.00039560 RMS(Int)= 0.10170870 Iteration 19 RMS(Cart)= 0.00012304 RMS(Int)= 0.10170849 Iteration 20 RMS(Cart)= 0.00004113 RMS(Int)= 0.10170808 Iteration 21 RMS(Cart)= 0.00001472 RMS(Int)= 0.10170784 Iteration 22 RMS(Cart)= 0.00000543 RMS(Int)= 0.10170773 Iteration 23 RMS(Cart)= 0.00000203 RMS(Int)= 0.10170768 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.10170766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3802 1.3335 1.5041 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.3802 1.5041 1.3335 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R6 R(3,4) 3.8092 1.5482 6.0142 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.3802 1.5041 1.3335 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0933 1.0997 1.0868 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.3802 1.3335 1.5041 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0933 1.0868 1.0997 calculate D2E/DX2 analyti! ! R16 R(1,6) 3.8092 6.0142 1.5482 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 112.237 121.871 109.801 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 130.4791 121.6458 109.7434 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 112.8467 116.4826 106.6554 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 121.6217 125.2823 125.2823 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 119.1543 118.9702 115.7421 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 119.1543 115.7422 118.9702 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 55.2356 112.6682 28.2931 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 112.2369 109.8011 121.871 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 130.4796 109.7434 121.6459 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 137.5746 108.1793 145.5177 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 100.4409 109.6035 95.8941 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 112.8466 106.6554 116.4826 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 55.2365 112.6682 28.2936 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 100.4407 109.6036 95.894 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 137.5742 108.1793 145.5175 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 130.4793 109.7434 121.6458 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 112.237 109.801 121.871 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 112.8467 106.6554 116.4826 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 121.6217 125.2823 125.2823 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 119.1543 115.7421 118.9702 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 119.1543 118.9702 115.7422 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 130.4795 121.6459 109.7434 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 112.2369 121.871 109.8011 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 112.8467 116.4826 106.6554 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 55.2365 28.2936 112.6682 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 137.5742 145.5175 108.1793 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 100.4407 95.894 109.6036 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 55.2356 28.2931 112.6682 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 100.4408 95.8941 109.6035 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 137.5746 145.5177 108.1793 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -156.2805 179.5038 -121.4107 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 26.7799 0.383 59.4431 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -2.0709 -0.7942 -4.4825 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) -179.0106 -179.915 176.3713 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -70.3283 -117.9415 -26.2774 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 156.2815 121.4125 -179.504 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 2.0715 4.4842 0.7939 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 106.6113 61.2045 152.8435 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -26.7789 -59.4415 -0.383 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) 179.0111 -176.3697 179.9149 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) -179.9983 -179.9998 -179.997 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) -47.4957 -57.4954 -22.9212 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) 94.3944 58.4294 137.4912 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) -94.3926 -58.4289 -137.4881 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) 38.11 64.0755 19.5877 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) -179.9999 -179.9998 -179.9999 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) 47.4984 57.4958 22.9257 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) -179.999 -179.9997 -179.9985 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) -38.109 -64.075 -19.5861 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 70.33 117.9433 26.2789 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -106.6096 -61.2029 -152.8419 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -2.0709 -4.4825 -0.7942 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) -179.0106 176.3713 -179.915 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -156.2805 -121.4107 179.5038 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 26.7799 59.4431 0.383 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 2.0715 0.7939 4.4842 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 156.2815 -179.504 121.4125 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) 179.0111 179.9149 -176.3697 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -26.7789 -0.383 -59.4415 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 70.33 26.2789 117.9433 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -106.6096 -152.8419 -61.2029 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) -179.9983 -179.997 -179.9998 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) 47.4985 22.9257 57.4958 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) -94.3926 -137.4881 -58.4289 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) 94.3943 137.4912 58.4294 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) -38.1089 -19.5861 -64.075 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) -179.9999 -179.9999 -179.9998 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) -47.4958 -22.9212 -57.4954 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) -179.999 -179.9985 -179.9997 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) 38.1099 19.5877 64.0755 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -70.3283 -26.2774 -117.9415 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 106.6113 152.8435 61.2045 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 1.734582 -0.710637 0.337073 2 6 0 0.844067 -1.214477 -0.589267 3 6 0 0.540133 -0.529100 -1.748086 4 6 0 -0.540099 0.529103 1.748068 5 6 0 -0.844071 1.214478 0.589258 6 6 0 -1.734614 0.710634 -0.337053 7 1 0 2.178890 -1.496426 0.953782 8 1 0 0.330591 -2.154389 -0.376961 9 1 0 -0.330605 2.154392 0.376935 10 1 0 -2.330332 -0.205941 -0.323258 11 1 0 -2.178930 1.496420 -0.953759 12 1 0 2.330295 0.205941 0.323295 13 1 0 0.178485 -1.192398 -2.538306 14 1 0 0.923419 0.419759 -2.132713 15 1 0 -0.923367 -0.419761 2.132699 16 1 0 -0.178444 1.192404 2.538283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380209 0.000000 3 C 2.409886 1.380210 0.000000 4 C 2.949922 3.227866 3.809171 0.000000 5 C 3.227866 3.184110 3.227888 1.380209 0.000000 6 C 3.809171 3.227888 2.949988 2.409886 1.380210 7 H 1.093253 2.059671 3.304744 3.482321 4.076785 8 H 2.136693 1.091864 2.136693 3.531994 3.696306 9 H 3.531994 3.696306 3.532000 2.136693 1.091864 10 H 4.149010 3.341365 3.220891 2.834716 2.249277 11 H 4.674712 4.076804 3.482383 3.304745 2.059670 12 H 1.093243 2.249273 2.834710 3.220804 3.341330 13 H 3.304745 2.059670 1.093253 4.674711 4.076804 14 H 2.834718 2.249278 1.093243 4.149012 3.341366 15 H 3.220804 3.341331 4.149009 1.093243 2.249274 16 H 3.482321 4.076784 4.674707 1.093253 2.059671 6 7 8 9 10 6 C 0.000000 7 H 4.674707 0.000000 8 H 3.532000 2.370654 0.000000 9 H 2.136693 4.467526 4.423927 0.000000 10 H 1.093243 4.860995 3.298462 3.171805 0.000000 11 H 1.093253 5.620181 4.467528 2.370650 1.821671 12 H 4.149008 1.821672 3.171803 3.298444 4.723254 13 H 3.482383 4.035930 2.370649 4.467528 3.489083 14 H 3.220891 3.843751 3.171806 3.298463 3.775251 15 H 2.834712 3.488990 3.298445 3.171803 2.838484 16 H 3.304743 3.911198 4.467526 2.370653 3.843749 11 12 13 14 15 11 H 0.000000 12 H 4.861000 0.000000 13 H 3.911257 3.843748 0.000000 14 H 3.489083 2.838484 1.821671 0.000000 15 H 3.843750 3.775151 4.861001 4.723256 0.000000 16 H 4.035930 3.488990 5.620180 4.860996 1.821671 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456075 1.204945 0.235277 2 6 0 -1.531885 -0.000004 -0.433550 3 6 0 -1.456105 -1.204941 0.235301 4 6 0 1.456075 1.204945 -0.235277 5 6 0 1.531886 -0.000004 0.433550 6 6 0 1.456105 -1.204942 -0.235301 7 1 0 -1.928895 2.017966 -0.322073 8 1 0 -1.604116 -0.000013 -1.523022 9 1 0 1.604116 -0.000014 1.523022 10 1 0 1.365306 -1.419233 -1.303484 11 1 0 1.928930 -2.017964 0.322042 12 1 0 -1.365264 1.419249 1.303456 13 1 0 -1.928930 -2.017964 -0.322043 14 1 0 -1.365306 -1.419236 1.303483 15 1 0 1.365264 1.419251 -1.303455 16 1 0 1.928895 2.017965 0.322074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4590468 2.4664505 1.8048146 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4047117021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.515971900 A.U. after 11 cycles Convg = 0.6295D-08 -V/T = 2.0040 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 40 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.36D-15 Conv= 1.00D-12. Inverted reduced A of dimension 238 with in-core refinement. Isotropic polarizability for W= 0.000000 100.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17729 -11.17689 -11.17674 -11.17649 -11.17193 Alpha occ. eigenvalues -- -11.17165 -1.06878 -1.05461 -0.90924 -0.89493 Alpha occ. eigenvalues -- -0.74688 -0.74471 -0.63591 -0.63339 -0.60658 Alpha occ. eigenvalues -- -0.60120 -0.51587 -0.50728 -0.50086 -0.49549 Alpha occ. eigenvalues -- -0.43804 -0.35000 -0.21583 Alpha virt. eigenvalues -- 0.04969 0.19967 0.24971 0.28389 0.29072 Alpha virt. eigenvalues -- 0.31377 0.31568 0.32248 0.33754 0.37449 Alpha virt. eigenvalues -- 0.37786 0.39564 0.41647 0.52250 0.52657 Alpha virt. eigenvalues -- 0.58796 0.60161 0.86252 0.87579 0.92381 Alpha virt. eigenvalues -- 0.92442 0.96311 0.99070 1.03750 1.04134 Alpha virt. eigenvalues -- 1.05134 1.10435 1.10683 1.13812 1.14033 Alpha virt. eigenvalues -- 1.18220 1.23820 1.26786 1.29198 1.33015 Alpha virt. eigenvalues -- 1.33106 1.33227 1.37765 1.39047 1.39159 Alpha virt. eigenvalues -- 1.39792 1.48228 1.48403 1.57154 1.63100 Alpha virt. eigenvalues -- 1.67385 1.80693 1.80818 1.99796 2.09062 Alpha virt. eigenvalues -- 2.15099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282133 0.431710 -0.111960 0.063504 -0.005328 -0.003927 2 C 0.431710 5.208150 0.431723 -0.005328 -0.015502 -0.005327 3 C -0.111960 0.431723 5.282127 -0.003927 -0.005327 0.063494 4 C 0.063504 -0.005328 -0.003927 5.282133 0.431710 -0.111960 5 C -0.005328 -0.015502 -0.005327 0.431710 5.208150 0.431723 6 C -0.003927 -0.005327 0.063494 -0.111960 0.431723 5.282128 7 H 0.384603 -0.062412 0.004038 0.000352 0.000022 -0.000006 8 H -0.038103 0.408511 -0.038103 0.000092 0.000093 0.000092 9 H 0.000092 0.000093 0.000092 -0.038103 0.408511 -0.038103 10 H 0.000054 0.000052 -0.000949 -0.000384 -0.033621 0.389741 11 H -0.000006 0.000022 0.000352 0.004038 -0.062412 0.384603 12 H 0.389741 -0.033622 -0.000384 -0.000949 0.000052 0.000054 13 H 0.004038 -0.062412 0.384603 -0.000006 0.000022 0.000352 14 H -0.000384 -0.033621 0.389741 0.000054 0.000052 -0.000949 15 H -0.000949 0.000052 0.000054 0.389741 -0.033622 -0.000384 16 H 0.000352 0.000022 -0.000006 0.384603 -0.062412 0.004038 7 8 9 10 11 12 1 C 0.384603 -0.038103 0.000092 0.000054 -0.000006 0.389741 2 C -0.062412 0.408511 0.000093 0.000052 0.000022 -0.033622 3 C 0.004038 -0.038103 0.000092 -0.000949 0.000352 -0.000384 4 C 0.000352 0.000092 -0.038103 -0.000384 0.004038 -0.000949 5 C 0.000022 0.000093 0.408511 -0.033621 -0.062412 0.000052 6 C -0.000006 0.000092 -0.038103 0.389741 0.384603 0.000054 7 H 0.509079 -0.003143 0.000000 0.000000 0.000000 -0.027850 8 H -0.003143 0.440213 0.000003 0.000087 0.000000 0.001372 9 H 0.000000 0.000003 0.440213 0.001372 -0.003143 0.000087 10 H 0.000000 0.000087 0.001372 0.454727 -0.027850 0.000001 11 H 0.000000 0.000000 -0.003143 -0.027850 0.509079 0.000000 12 H -0.027850 0.001372 0.000087 0.000001 0.000000 0.454726 13 H -0.000136 -0.003143 0.000000 0.000014 -0.000001 0.000014 14 H 0.000014 0.001372 0.000087 0.000010 0.000014 0.000820 15 H 0.000014 0.000087 0.001372 0.000820 0.000014 0.000010 16 H -0.000001 0.000000 -0.003143 0.000014 -0.000136 0.000014 13 14 15 16 1 C 0.004038 -0.000384 -0.000949 0.000352 2 C -0.062412 -0.033621 0.000052 0.000022 3 C 0.384603 0.389741 0.000054 -0.000006 4 C -0.000006 0.000054 0.389741 0.384603 5 C 0.000022 0.000052 -0.033622 -0.062412 6 C 0.000352 -0.000949 -0.000384 0.004038 7 H -0.000136 0.000014 0.000014 -0.000001 8 H -0.003143 0.001372 0.000087 0.000000 9 H 0.000000 0.000087 0.001372 -0.003143 10 H 0.000014 0.000010 0.000820 0.000014 11 H -0.000001 0.000014 0.000014 -0.000136 12 H 0.000014 0.000820 0.000010 0.000014 13 H 0.509079 -0.027850 0.000000 0.000000 14 H -0.027850 0.454727 0.000001 0.000000 15 H 0.000000 0.000001 0.454726 -0.027850 16 H 0.000000 0.000000 -0.027850 0.509079 Mulliken atomic charges: 1 1 C -0.395569 2 C -0.262113 3 C -0.395569 4 C -0.395569 5 C -0.262113 6 C -0.395569 7 H 0.195427 8 H 0.230570 9 H 0.230570 10 H 0.215913 11 H 0.195427 12 H 0.215913 13 H 0.195427 14 H 0.215913 15 H 0.215914 16 H 0.195427 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015771 2 C -0.031543 3 C 0.015771 4 C 0.015771 5 C -0.031543 6 C 0.015771 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 0.161676 2 C -0.219841 3 C 0.161665 4 C 0.161677 5 C -0.219842 6 C 0.161664 7 H -0.023721 8 H 0.024586 9 H 0.024586 10 H -0.040322 11 H -0.023717 12 H -0.040325 13 H -0.023717 14 H -0.040323 15 H -0.040325 16 H -0.023722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.097630 2 C -0.195255 3 C 0.097625 4 C 0.097631 5 C -0.195256 6 C 0.097625 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= 0.00000 Electronic spatial extent (au): = 731.3950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6305 YY= -38.0802 ZZ= -34.9137 XY= 0.0000 XZ= 0.8419 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7557 YY= -0.2054 ZZ= 2.9611 XY= 0.0000 XZ= 0.8419 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -636.7567 YYYY= -331.3964 ZZZZ= -91.0372 XXXY= 0.0000 XXXZ= 10.5262 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.5273 ZZZY= 0.0000 XXYY= -134.6999 XXZZ= -107.4929 YYZZ= -66.1882 XXYZ= 0.0000 YYXZ= -0.2391 ZZXY= 0.0000 N-N= 2.114047117021D+02 E-N=-9.604892857620D+02 KE= 2.305890910617D+02 Exact polarizability: 154.608 0.000 88.557 -14.946 0.000 57.529 Approx polarizability: 119.893 0.000 88.913 -8.126 0.000 51.278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001456046 -0.022021966 0.029852911 2 6 0.015264837 0.039348117 -0.005324319 3 6 -0.026505133 -0.017778798 -0.018962888 4 6 0.026509875 0.017771987 0.018965503 5 6 -0.015269620 -0.039347392 0.005315972 6 6 -0.001455711 0.022028008 -0.029846661 7 1 -0.009117878 0.016129120 0.010026840 8 1 0.014575172 0.007083616 -0.007732623 9 1 -0.014575044 -0.007083634 0.007732846 10 1 0.016502695 0.010648005 0.013304041 11 1 0.009117593 -0.016129297 -0.010027151 12 1 -0.016501480 -0.010648736 -0.013304833 13 1 -0.012033817 0.016572462 0.004936510 14 1 0.002222306 -0.013493702 0.019383101 15 1 -0.002223549 0.013494437 -0.019382358 16 1 0.012033706 -0.016572228 -0.004936890 ------------------------------------------------------------------- Cartesian Forces: Max 0.039348117 RMS 0.016957807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034203220 RMS 0.011685554 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- 0.01678 -0.00500 0.00597 0.00698 0.01371 Eigenvalues --- 0.01379 0.01516 -0.14529 0.01701 0.01733 Eigenvalues --- 0.01999 0.02100 0.02114 0.02277 0.02355 Eigenvalues --- 0.02549 0.03379 0.06132 0.06697 0.06875 Eigenvalues --- 0.07234 0.07495 0.07531 0.07820 0.10986 Eigenvalues --- 0.14346 0.14424 0.23269 0.34868 0.34935 Eigenvalues --- 0.35134 0.35183 0.35483 0.35692 0.35707 Eigenvalues --- 0.35708 0.35787 0.35820 0.42094 0.43997 Eigenvalues --- 0.50558 0.578871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.03724 0.00176 0.00130 -0.03724 0.00000 R6 R7 R8 R9 R10 1 0.64222 -0.00176 -0.00130 -0.03724 -0.00130 R11 R12 R13 R14 R15 1 -0.00176 0.03724 0.00000 0.00130 0.00176 R16 A1 A2 A3 A4 1 -0.64222 -0.01242 -0.00432 -0.00871 0.00000 A5 A6 A7 A8 A9 1 -0.00248 0.00248 -0.08525 0.01242 0.00432 A10 A11 A12 A13 A14 1 0.01854 0.00187 0.00871 -0.08525 0.00187 A15 A16 A17 A18 A19 1 0.01854 0.00432 0.01242 0.00871 0.00000 A20 A21 A22 A23 A24 1 0.00248 -0.00248 -0.00432 -0.01242 -0.00871 A25 A26 A27 A28 A29 1 0.08525 -0.01854 -0.00187 0.08525 -0.00187 A30 D1 D2 D3 D4 1 -0.01854 0.06050 0.06043 -0.01229 -0.01237 D5 D6 D7 D8 D9 1 0.08405 0.06050 -0.01230 0.08397 0.06043 D10 D11 D12 D13 D14 1 -0.01237 0.00000 0.03700 0.09176 -0.09175 D15 D16 D17 D18 D19 1 -0.05476 0.00000 -0.03700 0.00000 0.05476 D20 D21 D22 D23 D24 1 -0.08405 -0.08397 0.01229 0.01237 -0.06050 D25 D26 D27 D28 D29 1 -0.06043 0.01230 -0.06050 0.01237 -0.06043 D30 D31 D32 D33 D34 1 0.08405 0.08397 0.00000 0.03700 0.09175 D35 D36 D37 D38 D39 1 -0.09176 -0.05476 0.00000 -0.03700 0.00000 D40 D41 D42 1 0.05476 -0.08405 -0.08397 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03724 0.03724 0.00000 0.01678 2 R2 0.00176 0.00176 -0.01838 -0.00500 3 R3 0.00130 0.00130 0.00000 0.00597 4 R4 -0.03724 -0.03724 0.00000 0.00698 5 R5 0.00000 0.00000 0.00000 0.01371 6 R6 0.64222 0.64222 0.00000 0.01379 7 R7 -0.00176 -0.00176 0.01158 0.01516 8 R8 -0.00130 -0.00130 0.00000 -0.14529 9 R9 -0.03724 -0.03724 0.00344 0.01701 10 R10 -0.00130 -0.00130 0.00000 0.01733 11 R11 -0.00176 -0.00176 0.00000 0.01999 12 R12 0.03724 0.03724 0.00000 0.02100 13 R13 0.00000 0.00000 0.00000 0.02114 14 R14 0.00130 0.00130 0.00174 0.02277 15 R15 0.00176 0.00176 0.00000 0.02355 16 R16 -0.64222 -0.64222 0.00000 0.02549 17 A1 -0.01242 -0.01242 -0.00509 0.03379 18 A2 -0.00432 -0.00432 0.00000 0.06132 19 A3 -0.00871 -0.00871 -0.02291 0.06697 20 A4 0.00000 0.00000 0.00000 0.06875 21 A5 -0.00248 -0.00248 0.00000 0.07234 22 A6 0.00248 0.00248 0.00878 0.07495 23 A7 -0.08525 -0.08525 0.00000 0.07531 24 A8 0.01242 0.01242 0.00000 0.07820 25 A9 0.00432 0.00432 0.00000 0.10986 26 A10 0.01854 0.01854 0.00000 0.14346 27 A11 0.00187 0.00187 0.00000 0.14424 28 A12 0.00871 0.00871 0.03196 0.23269 29 A13 -0.08525 -0.08525 0.00000 0.34868 30 A14 0.00187 0.00187 0.00000 0.34935 31 A15 0.01854 0.01854 0.00000 0.35134 32 A16 0.00432 0.00432 0.00412 0.35183 33 A17 0.01242 0.01242 0.00000 0.35483 34 A18 0.00871 0.00871 -0.01809 0.35692 35 A19 0.00000 0.00000 -0.00001 0.35707 36 A20 0.00248 0.00248 0.00000 0.35708 37 A21 -0.00248 -0.00248 0.00000 0.35787 38 A22 -0.00432 -0.00432 -0.01889 0.35820 39 A23 -0.01242 -0.01242 0.00000 0.42094 40 A24 -0.00871 -0.00871 0.00000 0.43997 41 A25 0.08525 0.08525 0.01292 0.50558 42 A26 -0.01854 -0.01854 0.00000 0.57887 43 A27 -0.00187 -0.00187 0.000001000.00000 44 A28 0.08525 0.08525 0.000001000.00000 45 A29 -0.00187 -0.00187 0.000001000.00000 46 A30 -0.01854 -0.01854 0.000001000.00000 47 D1 0.06050 0.06050 0.000001000.00000 48 D2 0.06043 0.06043 0.000001000.00000 49 D3 -0.01229 -0.01229 0.000001000.00000 50 D4 -0.01237 -0.01237 0.000001000.00000 51 D5 0.08405 0.08405 0.000001000.00000 52 D6 0.06050 0.06050 0.000001000.00000 53 D7 -0.01230 -0.01230 0.000001000.00000 54 D8 0.08397 0.08397 0.000001000.00000 55 D9 0.06043 0.06043 0.000001000.00000 56 D10 -0.01237 -0.01237 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03700 0.03700 0.000001000.00000 59 D13 0.09176 0.09176 0.000001000.00000 60 D14 -0.09175 -0.09175 0.000001000.00000 61 D15 -0.05476 -0.05476 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03700 -0.03700 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05476 0.05476 0.000001000.00000 66 D20 -0.08405 -0.08405 0.000001000.00000 67 D21 -0.08397 -0.08397 0.000001000.00000 68 D22 0.01229 0.01229 0.000001000.00000 69 D23 0.01237 0.01237 0.000001000.00000 70 D24 -0.06050 -0.06050 0.000001000.00000 71 D25 -0.06043 -0.06043 0.000001000.00000 72 D26 0.01230 0.01230 0.000001000.00000 73 D27 -0.06050 -0.06050 0.000001000.00000 74 D28 0.01237 0.01237 0.000001000.00000 75 D29 -0.06043 -0.06043 0.000001000.00000 76 D30 0.08405 0.08405 0.000001000.00000 77 D31 0.08397 0.08397 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03700 0.03700 0.000001000.00000 80 D34 0.09175 0.09175 0.000001000.00000 81 D35 -0.09176 -0.09176 0.000001000.00000 82 D36 -0.05476 -0.05476 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03700 -0.03700 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05476 0.05476 0.000001000.00000 87 D41 -0.08405 -0.08405 0.000001000.00000 88 D42 -0.08397 -0.08397 0.000001000.00000 RFO step: Lambda0=1.677720812D-02 Lambda=-2.96221551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.04816769 RMS(Int)= 0.00502744 Iteration 2 RMS(Cart)= 0.00768392 RMS(Int)= 0.00024872 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00024863 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60822 0.01024 0.00000 -0.00361 -0.00401 2.60421 R2 2.06595 -0.00964 0.00000 -0.00623 -0.00623 2.05972 R3 2.06593 -0.01775 0.00000 -0.00685 -0.00685 2.05908 R4 2.60822 0.01023 0.00000 0.00705 0.00668 2.61490 R5 2.06332 -0.01446 0.00000 -0.00426 -0.00426 2.05906 R6 7.19829 -0.02472 0.00000 -0.24764 -0.24764 6.95065 R7 2.06595 -0.00964 0.00000 -0.00573 -0.00573 2.06022 R8 2.06593 -0.01775 0.00000 -0.00648 -0.00648 2.05945 R9 2.60822 0.01024 0.00000 0.00705 0.00668 2.61490 R10 2.06593 -0.01775 0.00000 -0.00648 -0.00648 2.05945 R11 2.06595 -0.00964 0.00000 -0.00573 -0.00573 2.06022 R12 2.60822 0.01023 0.00000 -0.00361 -0.00401 2.60421 R13 2.06332 -0.01446 0.00000 -0.00426 -0.00426 2.05906 R14 2.06593 -0.01775 0.00000 -0.00685 -0.00685 2.05908 R15 2.06595 -0.00964 0.00000 -0.00623 -0.00623 2.05972 R16 7.19829 -0.02472 0.00000 -0.06384 -0.06328 7.13501 A1 1.95891 0.01483 0.00000 0.01776 0.01787 1.97678 A2 2.27729 -0.01553 0.00000 -0.02073 -0.02097 2.25633 A3 1.96955 0.00431 0.00000 0.01070 0.01070 1.98025 A4 2.12270 0.03420 0.00000 0.01695 0.01656 2.13926 A5 2.07964 -0.01716 0.00000 -0.00848 -0.00835 2.07129 A6 2.07964 -0.01716 0.00000 -0.00919 -0.00904 2.07060 A7 0.96404 -0.01210 0.00000 0.00378 0.00300 0.96704 A8 1.95890 0.01483 0.00000 0.01420 0.01472 1.97362 A9 2.27730 -0.01553 0.00000 -0.02197 -0.02208 2.25522 A10 2.40113 0.00102 0.00000 -0.00113 -0.00102 2.40011 A11 1.75302 -0.00517 0.00000 -0.01300 -0.01281 1.74021 A12 1.96954 0.00431 0.00000 0.00820 0.00800 1.97755 A13 0.96406 -0.01210 0.00000 0.00377 0.00299 0.96705 A14 1.75302 -0.00517 0.00000 -0.01300 -0.01281 1.74021 A15 2.40112 0.00102 0.00000 -0.00113 -0.00102 2.40011 A16 2.27729 -0.01553 0.00000 -0.02197 -0.02208 2.25521 A17 1.95890 0.01483 0.00000 0.01420 0.01472 1.97363 A18 1.96955 0.00431 0.00000 0.00820 0.00800 1.97755 A19 2.12270 0.03420 0.00000 0.01695 0.01656 2.13926 A20 2.07964 -0.01716 0.00000 -0.00919 -0.00904 2.07060 A21 2.07964 -0.01716 0.00000 -0.00848 -0.00835 2.07129 A22 2.27730 -0.01553 0.00000 -0.02073 -0.02097 2.25633 A23 1.95890 0.01483 0.00000 0.01776 0.01787 1.97678 A24 1.96955 0.00431 0.00000 0.01070 0.01070 1.98024 A25 0.96406 -0.01210 0.00000 -0.02063 -0.02094 0.94312 A26 2.40112 0.00102 0.00000 0.00418 0.00422 2.40535 A27 1.75302 -0.00517 0.00000 -0.01246 -0.01254 1.74048 A28 0.96404 -0.01210 0.00000 -0.02062 -0.02093 0.94311 A29 1.75302 -0.00517 0.00000 -0.01247 -0.01254 1.74048 A30 2.40113 0.00102 0.00000 0.00418 0.00422 2.40535 D1 -2.72761 -0.01275 0.00000 -0.04567 -0.04582 -2.77343 D2 0.46740 -0.00954 0.00000 -0.02963 -0.02959 0.43781 D3 -0.03614 -0.00017 0.00000 -0.01972 -0.01992 -0.05607 D4 -3.12432 0.00304 0.00000 -0.00368 -0.00369 -3.12802 D5 -1.22746 0.00670 0.00000 0.01854 0.01903 -1.20843 D6 2.72763 0.01275 0.00000 0.02835 0.02870 2.75632 D7 0.03615 0.00017 0.00000 0.02324 0.02318 0.05934 D8 1.86072 0.00349 0.00000 0.00252 0.00283 1.86354 D9 -0.46738 0.00954 0.00000 0.01233 0.01249 -0.45489 D10 3.12433 -0.00304 0.00000 0.00722 0.00698 3.13131 D11 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D12 -0.82896 -0.01117 0.00000 -0.01947 -0.01943 -0.84839 D13 1.64749 -0.01012 0.00000 -0.02901 -0.02871 1.61878 D14 -1.64746 0.01012 0.00000 0.02901 0.02871 -1.61876 D15 0.66514 -0.00105 0.00000 0.00955 0.00928 0.67443 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.82900 0.01117 0.00000 0.01946 0.01942 0.84843 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -0.66513 0.00105 0.00000 -0.00954 -0.00928 -0.67441 D20 1.22749 -0.00670 0.00000 -0.01855 -0.01904 1.20845 D21 -1.86069 -0.00349 0.00000 -0.00253 -0.00283 -1.86352 D22 -0.03614 -0.00017 0.00000 -0.02324 -0.02318 -0.05933 D23 -3.12432 0.00304 0.00000 -0.00722 -0.00698 -3.13130 D24 -2.72761 -0.01275 0.00000 -0.02835 -0.02870 -2.75631 D25 0.46740 -0.00954 0.00000 -0.01234 -0.01250 0.45490 D26 0.03615 0.00017 0.00000 0.01972 0.01992 0.05608 D27 2.72763 0.01275 0.00000 0.04567 0.04581 2.77344 D28 3.12433 -0.00304 0.00000 0.00367 0.00369 3.12803 D29 -0.46738 0.00954 0.00000 0.02963 0.02958 -0.43780 D30 1.22749 -0.00670 0.00000 -0.04260 -0.04258 1.18491 D31 -1.86069 -0.00349 0.00000 -0.02656 -0.02635 -1.88704 D32 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D33 0.82900 0.01117 0.00000 0.00888 0.00860 0.83761 D34 -1.64746 0.01012 0.00000 0.00275 0.00256 -1.64490 D35 1.64749 -0.01012 0.00000 -0.00275 -0.00256 1.64493 D36 -0.66513 0.00105 0.00000 0.00613 0.00604 -0.65909 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -0.82896 -0.01117 0.00000 -0.00888 -0.00861 -0.83757 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 0.66514 -0.00105 0.00000 -0.00613 -0.00604 0.65910 D41 -1.22746 0.00670 0.00000 0.04260 0.04258 -1.18488 D42 1.86072 0.00349 0.00000 0.02656 0.02635 1.88706 Item Value Threshold Converged? Maximum Force 0.034203 0.000450 NO RMS Force 0.011686 0.000300 NO Maximum Displacement 0.148574 0.001800 NO RMS Displacement 0.055002 0.001200 NO Predicted change in Energy=-1.782818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.713205 -0.698337 0.375732 2 6 0 0.824541 -1.191417 -0.555004 3 6 0 0.485949 -0.496617 -1.702766 4 6 0 -0.485924 0.496624 1.702752 5 6 0 -0.824544 1.191418 0.554997 6 6 0 -1.713229 0.698330 -0.375718 7 1 0 2.149139 -1.472577 1.007011 8 1 0 0.321237 -2.135492 -0.348466 9 1 0 -0.321249 2.135493 0.348444 10 1 0 -2.296113 -0.221993 -0.352976 11 1 0 -2.149170 1.472567 -1.006996 12 1 0 2.296086 0.221988 0.353007 13 1 0 0.099863 -1.140067 -2.493646 14 1 0 0.868360 0.455607 -2.069814 15 1 0 -0.868320 -0.455605 2.069805 16 1 0 -0.099834 1.140077 2.493628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378087 0.000000 3 C 2.422189 1.383744 0.000000 4 C 2.832857 3.108740 3.678127 0.000000 5 C 3.169145 3.103141 3.108753 1.383743 0.000000 6 C 3.775686 3.169158 2.832903 2.422189 1.378087 7 H 1.089954 2.067246 3.325897 3.362345 4.017958 8 H 2.127781 1.089610 2.132409 3.433226 3.632821 9 H 3.488602 3.632821 3.433225 2.132408 1.089610 10 H 4.102749 3.274000 3.104387 2.831822 2.233307 11 H 4.641412 4.017968 3.362385 3.325897 2.067245 12 H 1.089617 2.233303 2.831817 3.104322 3.273977 13 H 3.321345 2.070296 1.090221 4.542209 3.947730 14 H 2.833028 2.238137 1.089813 4.008494 3.208890 15 H 3.097268 3.208866 4.008493 1.089813 2.238134 16 H 3.339515 3.947720 4.542205 1.090221 2.070297 6 7 8 9 10 6 C 0.000000 7 H 4.641408 0.000000 8 H 3.488601 2.370233 0.000000 9 H 2.127782 4.422070 4.374904 0.000000 10 H 1.089617 4.813917 3.242224 3.154334 0.000000 11 H 1.089954 5.586194 4.422065 2.370229 1.822325 12 H 4.102748 1.822325 3.154331 3.242216 4.667314 13 H 3.339555 4.069975 2.375221 4.357075 3.341560 14 H 3.097334 3.850343 3.158508 3.175714 3.663408 15 H 2.833023 3.356907 3.175705 3.158506 2.821885 16 H 3.321344 3.754181 4.357081 2.375224 3.844741 11 12 13 14 15 11 H 0.000000 12 H 4.813923 0.000000 13 H 3.754215 3.844740 0.000000 14 H 3.356974 2.821886 1.821098 0.000000 15 H 3.850341 3.663331 4.714971 4.580699 0.000000 16 H 4.069975 3.341493 5.487425 4.714965 1.821098 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473686 1.156035 0.236125 2 6 0 -1.492620 -0.055714 -0.419945 3 6 0 -1.317491 -1.261113 0.236631 4 6 0 1.317472 1.261115 -0.236609 5 6 0 1.492620 0.055708 0.419945 6 6 0 1.473705 -1.156031 -0.236146 7 1 0 -1.972055 1.952499 -0.316390 8 1 0 -1.585721 -0.061112 -1.505557 9 1 0 1.585722 0.061088 1.505557 10 1 0 1.377037 -1.362088 -1.301726 11 1 0 1.972078 -1.952498 0.316362 12 1 0 -1.377007 1.362105 1.301701 13 1 0 -1.725786 -2.110016 -0.312223 14 1 0 -1.197834 -1.454087 1.302528 15 1 0 1.197803 1.454099 -1.302503 16 1 0 1.725765 2.110015 0.312251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449239 2.6377444 1.8867157 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7733658679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.533745956 A.U. after 11 cycles Convg = 0.4926D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003648928 -0.016251977 0.026447328 2 6 0.013272136 0.033855913 -0.009612316 3 6 -0.024548137 -0.015752396 -0.011579846 4 6 0.024551504 0.015746772 0.011582270 5 6 -0.013275728 -0.033855250 0.009605718 6 6 0.003649478 0.016256883 -0.026442750 7 1 -0.008390695 0.014332814 0.009205972 8 1 0.013027702 0.005666344 -0.007285810 9 1 -0.013027639 -0.005666345 0.007285925 10 1 0.013695356 0.009496903 0.011923411 11 1 0.008390390 -0.014332989 -0.009206147 12 1 -0.013694318 -0.009497492 -0.011924103 13 1 -0.010906756 0.014555597 0.005010118 14 1 0.002803233 -0.012152764 0.016483717 15 1 -0.002804301 0.012153355 -0.016483074 16 1 0.010906703 -0.014555367 -0.005010414 ------------------------------------------------------------------- Cartesian Forces: Max 0.033855913 RMS 0.014712605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028853365 RMS 0.010388346 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- 0.01737 -0.00434 0.00597 0.00698 0.01371 Eigenvalues --- 0.01379 0.01495 0.01701 0.01734 -0.14524 Eigenvalues --- 0.01999 0.02100 0.02114 0.02280 0.02355 Eigenvalues --- 0.02549 0.03409 0.06131 0.06731 0.06874 Eigenvalues --- 0.07234 0.07490 0.07530 0.07819 0.10985 Eigenvalues --- 0.14344 0.14422 0.23261 0.34868 0.34935 Eigenvalues --- 0.35134 0.35183 0.35483 0.35693 0.35707 Eigenvalues --- 0.35708 0.35787 0.35823 0.42093 0.43999 Eigenvalues --- 0.50541 0.578871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03696 -0.00173 -0.00126 0.03719 0.00002 R6 R7 R8 R9 R10 1 -0.64375 0.00180 0.00134 0.03719 0.00134 R11 R12 R13 R14 R15 1 0.00180 -0.03696 0.00002 -0.00126 -0.00173 R16 A1 A2 A3 A4 1 0.64452 0.01096 0.00297 0.00951 -0.00143 A5 A6 A7 A8 A9 1 0.00270 -0.00123 0.08490 -0.01103 -0.00466 A10 A11 A12 A13 A14 1 -0.01915 -0.00069 -0.00958 0.08490 -0.00069 A15 A16 A17 A18 A19 1 -0.01915 -0.00466 -0.01103 -0.00958 -0.00143 A20 A21 A22 A23 A24 1 -0.00123 0.00270 0.00297 0.01096 0.00951 A25 A26 A27 A28 A29 1 -0.08242 0.01741 0.00101 -0.08242 0.00101 A30 D1 D2 D3 D4 1 0.01741 -0.05876 -0.05935 0.01174 0.01115 D5 D6 D7 D8 D9 1 -0.08316 -0.06094 0.01118 -0.08242 -0.06020 D10 D11 D12 D13 D14 1 0.01192 0.00000 -0.03766 -0.09158 0.09157 D15 D16 D17 D18 D19 1 0.05392 0.00000 0.03765 0.00000 -0.05392 D20 D21 D22 D23 D24 1 0.08316 0.08242 -0.01117 -0.01192 0.06094 D25 D26 D27 D28 D29 1 0.06020 -0.01174 0.05876 -0.01115 0.05935 D30 D31 D32 D33 D34 1 -0.08140 -0.08199 0.00000 -0.03790 -0.09114 D35 D36 D37 D38 D39 1 0.09115 0.05324 0.00000 0.03790 0.00000 D40 D41 D42 1 -0.05324 0.08140 0.08199 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03696 -0.03696 -0.00299 0.01737 2 R2 0.00173 -0.00173 -0.01849 -0.00434 3 R3 0.00126 -0.00126 0.00000 0.00597 4 R4 -0.03719 0.03719 0.00000 0.00698 5 R5 -0.00002 0.00002 0.00000 0.01371 6 R6 0.64375 -0.64375 0.00000 0.01379 7 R7 -0.00180 0.00180 0.01070 0.01495 8 R8 -0.00134 0.00134 -0.00307 0.01701 9 R9 -0.03719 0.03719 0.00070 0.01734 10 R10 -0.00134 0.00134 0.00000 -0.14524 11 R11 -0.00180 0.00180 0.00000 0.01999 12 R12 0.03696 -0.03696 0.00000 0.02100 13 R13 -0.00002 0.00002 0.00011 0.02114 14 R14 0.00126 -0.00126 0.00179 0.02280 15 R15 0.00173 -0.00173 0.00000 0.02355 16 R16 -0.64452 0.64452 0.00000 0.02549 17 A1 -0.01096 0.01096 -0.00487 0.03409 18 A2 -0.00297 0.00297 -0.00032 0.06131 19 A3 -0.00951 0.00951 -0.02051 0.06731 20 A4 0.00143 -0.00143 0.00000 0.06874 21 A5 -0.00270 0.00270 -0.00007 0.07234 22 A6 0.00123 -0.00123 0.00775 0.07490 23 A7 -0.08490 0.08490 0.00000 0.07530 24 A8 0.01103 -0.01103 0.00000 0.07819 25 A9 0.00466 -0.00466 0.00000 0.10985 26 A10 0.01915 -0.01915 -0.00014 0.14344 27 A11 0.00069 -0.00069 0.00000 0.14422 28 A12 0.00958 -0.00958 0.02751 0.23261 29 A13 -0.08490 0.08490 0.00000 0.34868 30 A14 0.00069 -0.00069 0.00014 0.34935 31 A15 0.01915 -0.01915 0.00000 0.35134 32 A16 0.00466 -0.00466 0.00348 0.35183 33 A17 0.01103 -0.01103 0.00000 0.35483 34 A18 0.00958 -0.00958 -0.01514 0.35693 35 A19 0.00143 -0.00143 -0.00009 0.35707 36 A20 0.00123 -0.00123 0.00000 0.35708 37 A21 -0.00270 0.00270 0.00000 0.35787 38 A22 -0.00297 0.00297 -0.01650 0.35823 39 A23 -0.01096 0.01096 0.00000 0.42093 40 A24 -0.00951 0.00951 0.00214 0.43999 41 A25 0.08242 -0.08242 0.01106 0.50541 42 A26 -0.01741 0.01741 0.00000 0.57887 43 A27 -0.00101 0.00101 0.000001000.00000 44 A28 0.08242 -0.08242 0.000001000.00000 45 A29 -0.00101 0.00101 0.000001000.00000 46 A30 -0.01741 0.01741 0.000001000.00000 47 D1 0.05876 -0.05876 0.000001000.00000 48 D2 0.05935 -0.05935 0.000001000.00000 49 D3 -0.01174 0.01174 0.000001000.00000 50 D4 -0.01115 0.01115 0.000001000.00000 51 D5 0.08316 -0.08316 0.000001000.00000 52 D6 0.06094 -0.06094 0.000001000.00000 53 D7 -0.01118 0.01118 0.000001000.00000 54 D8 0.08242 -0.08242 0.000001000.00000 55 D9 0.06020 -0.06020 0.000001000.00000 56 D10 -0.01192 0.01192 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03766 -0.03766 0.000001000.00000 59 D13 0.09158 -0.09158 0.000001000.00000 60 D14 -0.09157 0.09157 0.000001000.00000 61 D15 -0.05392 0.05392 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03765 0.03765 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05392 -0.05392 0.000001000.00000 66 D20 -0.08316 0.08316 0.000001000.00000 67 D21 -0.08242 0.08242 0.000001000.00000 68 D22 0.01117 -0.01117 0.000001000.00000 69 D23 0.01192 -0.01192 0.000001000.00000 70 D24 -0.06094 0.06094 0.000001000.00000 71 D25 -0.06020 0.06020 0.000001000.00000 72 D26 0.01174 -0.01174 0.000001000.00000 73 D27 -0.05876 0.05876 0.000001000.00000 74 D28 0.01115 -0.01115 0.000001000.00000 75 D29 -0.05935 0.05935 0.000001000.00000 76 D30 0.08140 -0.08140 0.000001000.00000 77 D31 0.08199 -0.08199 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03790 -0.03790 0.000001000.00000 80 D34 0.09114 -0.09114 0.000001000.00000 81 D35 -0.09115 0.09115 0.000001000.00000 82 D36 -0.05324 0.05324 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03790 0.03790 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05324 -0.05324 0.000001000.00000 87 D41 -0.08140 0.08140 0.000001000.00000 88 D42 -0.08199 0.08199 0.000001000.00000 RFO step: Lambda0=1.787409708D-02 Lambda=-2.75817618D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.050 Iteration 1 RMS(Cart)= 0.03894010 RMS(Int)= 0.00178665 Iteration 2 RMS(Cart)= 0.00251852 RMS(Int)= 0.00011597 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00011597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60421 0.01056 0.00000 -0.01065 -0.01052 2.59368 R2 2.05972 -0.00821 0.00000 -0.00132 -0.00132 2.05839 R3 2.05908 -0.01510 0.00000 -0.00128 -0.00128 2.05780 R4 2.61490 0.00622 0.00000 0.01107 0.01118 2.62607 R5 2.05906 -0.01231 0.00000 -0.00057 -0.00057 2.05850 R6 6.95065 -0.02362 0.00000 -0.21716 -0.21730 6.73336 R7 2.06022 -0.00836 0.00000 -0.00028 -0.00028 2.05994 R8 2.05945 -0.01519 0.00000 -0.00051 -0.00051 2.05894 R9 2.61490 0.00623 0.00000 0.01107 0.01117 2.62607 R10 2.05945 -0.01519 0.00000 -0.00051 -0.00051 2.05894 R11 2.06022 -0.00836 0.00000 -0.00028 -0.00028 2.05994 R12 2.60421 0.01056 0.00000 -0.01065 -0.01052 2.59369 R13 2.05906 -0.01231 0.00000 -0.00057 -0.00057 2.05850 R14 2.05908 -0.01510 0.00000 -0.00128 -0.00128 2.05780 R15 2.05972 -0.00821 0.00000 -0.00132 -0.00132 2.05839 R16 7.13501 -0.02600 0.00000 0.16538 0.16534 7.30035 A1 1.97678 0.01312 0.00000 0.00555 0.00551 1.98229 A2 2.25633 -0.01386 0.00000 -0.00224 -0.00247 2.25385 A3 1.98025 0.00383 0.00000 0.00414 0.00414 1.98438 A4 2.13926 0.02885 0.00000 0.00165 0.00177 2.14103 A5 2.07129 -0.01444 0.00000 -0.00035 -0.00041 2.07088 A6 2.07060 -0.01458 0.00000 -0.00146 -0.00152 2.06907 A7 0.96704 -0.01119 0.00000 0.02399 0.02420 0.99124 A8 1.97362 0.01341 0.00000 -0.00084 -0.00078 1.97285 A9 2.25522 -0.01385 0.00000 -0.00455 -0.00476 2.25045 A10 2.40011 0.00153 0.00000 -0.00496 -0.00521 2.39490 A11 1.74021 -0.00503 0.00000 -0.00225 -0.00214 1.73808 A12 1.97755 0.00381 0.00000 -0.00162 -0.00168 1.97587 A13 0.96705 -0.01119 0.00000 0.02399 0.02420 0.99125 A14 1.74021 -0.00503 0.00000 -0.00225 -0.00214 1.73808 A15 2.40011 0.00153 0.00000 -0.00496 -0.00521 2.39489 A16 2.25521 -0.01385 0.00000 -0.00455 -0.00476 2.25045 A17 1.97363 0.01341 0.00000 -0.00084 -0.00078 1.97285 A18 1.97755 0.00381 0.00000 -0.00162 -0.00168 1.97587 A19 2.13926 0.02885 0.00000 0.00165 0.00177 2.14103 A20 2.07060 -0.01458 0.00000 -0.00146 -0.00152 2.06907 A21 2.07129 -0.01444 0.00000 -0.00035 -0.00041 2.07088 A22 2.25633 -0.01386 0.00000 -0.00224 -0.00247 2.25386 A23 1.97678 0.01312 0.00000 0.00555 0.00551 1.98229 A24 1.98024 0.00383 0.00000 0.00414 0.00414 1.98438 A25 0.94312 -0.01092 0.00000 -0.02563 -0.02529 0.91782 A26 2.40535 0.00071 0.00000 0.00571 0.00549 2.41084 A27 1.74048 -0.00448 0.00000 -0.00172 -0.00172 1.73876 A28 0.94311 -0.01092 0.00000 -0.02563 -0.02529 0.91781 A29 1.74048 -0.00448 0.00000 -0.00172 -0.00172 1.73876 A30 2.40535 0.00071 0.00000 0.00571 0.00549 2.41084 D1 -2.77343 -0.01190 0.00000 -0.02362 -0.02346 -2.79689 D2 0.43781 -0.00843 0.00000 -0.02073 -0.02064 0.41717 D3 -0.05607 -0.00093 0.00000 -0.00073 -0.00078 -0.05685 D4 -3.12802 0.00254 0.00000 0.00216 0.00204 -3.12597 D5 -1.20843 0.00765 0.00000 -0.01897 -0.01898 -1.22741 D6 2.75632 0.01245 0.00000 -0.01200 -0.01212 2.74420 D7 0.05934 0.00107 0.00000 0.00751 0.00746 0.06679 D8 1.86354 0.00419 0.00000 -0.02182 -0.02176 1.84179 D9 -0.45489 0.00899 0.00000 -0.01484 -0.01490 -0.46979 D10 3.13131 -0.00239 0.00000 0.00467 0.00468 3.13599 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -0.84839 -0.00952 0.00000 -0.01317 -0.01309 -0.86148 D13 1.61878 -0.00847 0.00000 -0.02931 -0.02926 1.58952 D14 -1.61876 0.00847 0.00000 0.02931 0.02926 -1.58949 D15 0.67443 -0.00104 0.00000 0.01614 0.01617 0.69060 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.84843 0.00952 0.00000 0.01317 0.01309 0.86152 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -0.67441 0.00104 0.00000 -0.01614 -0.01617 -0.69058 D20 1.20845 -0.00765 0.00000 0.01897 0.01898 1.22743 D21 -1.86352 -0.00419 0.00000 0.02182 0.02175 -1.84177 D22 -0.05933 -0.00107 0.00000 -0.00751 -0.00746 -0.06678 D23 -3.13130 0.00239 0.00000 -0.00467 -0.00468 -3.13598 D24 -2.75631 -0.01245 0.00000 0.01200 0.01213 -2.74418 D25 0.45490 -0.00899 0.00000 0.01484 0.01490 0.46980 D26 0.05608 0.00092 0.00000 0.00073 0.00078 0.05685 D27 2.77344 0.01190 0.00000 0.02362 0.02346 2.79690 D28 3.12803 -0.00254 0.00000 -0.00216 -0.00205 3.12598 D29 -0.43780 0.00843 0.00000 0.02073 0.02064 -0.41716 D30 1.18491 -0.00603 0.00000 -0.02976 -0.02968 1.15523 D31 -1.88704 -0.00256 0.00000 -0.02688 -0.02685 -1.91390 D32 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D33 0.83761 0.00979 0.00000 -0.00933 -0.00950 0.82811 D34 -1.64490 0.00898 0.00000 -0.02496 -0.02498 -1.66988 D35 1.64493 -0.00899 0.00000 0.02496 0.02499 1.66991 D36 -0.65909 0.00081 0.00000 0.01563 0.01548 -0.64360 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -0.83757 -0.00979 0.00000 0.00933 0.00950 -0.82806 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 0.65910 -0.00081 0.00000 -0.01563 -0.01548 0.64362 D41 -1.18488 0.00603 0.00000 0.02976 0.02968 -1.15521 D42 1.88706 0.00256 0.00000 0.02688 0.02685 1.91392 Item Value Threshold Converged? Maximum Force 0.028853 0.000450 NO RMS Force 0.010388 0.000300 NO Maximum Displacement 0.105081 0.001800 NO RMS Displacement 0.040724 0.001200 NO Predicted change in Energy=-1.071691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750365 -0.717108 0.391135 2 6 0 0.839358 -1.191278 -0.519380 3 6 0 0.468515 -0.476012 -1.651643 4 6 0 -0.468491 0.476019 1.651630 5 6 0 -0.839362 1.191278 0.519373 6 6 0 -1.750387 0.717101 -0.391120 7 1 0 2.187120 -1.495071 1.016032 8 1 0 0.337875 -2.136008 -0.312988 9 1 0 -0.337886 2.136008 0.312965 10 1 0 -2.333712 -0.202050 -0.364850 11 1 0 -2.187148 1.495060 -1.016017 12 1 0 2.333686 0.202045 0.364880 13 1 0 0.070934 -1.109175 -2.444922 14 1 0 0.849641 0.478135 -2.014207 15 1 0 -0.849603 -0.478132 2.014198 16 1 0 -0.070907 1.109186 2.444904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372519 0.000000 3 C 2.423676 1.389658 0.000000 4 C 2.817042 3.033750 3.563139 0.000000 5 C 3.219482 3.094137 3.033762 1.389657 0.000000 6 C 3.863178 3.219494 2.817085 2.423676 1.372519 7 H 1.089255 2.065488 3.332953 3.367707 4.077098 8 H 2.122308 1.089311 2.136504 3.366398 3.626229 9 H 3.536548 3.626229 3.366396 2.136503 1.089311 10 H 4.185270 3.327285 3.095702 2.829313 2.226274 11 H 4.730515 4.077107 3.367743 3.332952 2.065487 12 H 1.088942 2.226271 2.829309 3.095640 3.327264 13 H 3.319250 2.074832 1.090072 4.425557 3.861057 14 H 2.832945 2.240883 1.089545 3.895618 3.127352 15 H 3.074294 3.127330 3.895618 1.089545 2.240879 16 H 3.297021 3.861049 4.425554 1.090072 2.074833 6 7 8 9 10 6 C 0.000000 7 H 4.730512 0.000000 8 H 3.536548 2.365756 0.000000 9 H 2.122309 4.478246 4.370193 0.000000 10 H 1.088942 4.900679 3.298524 3.147899 0.000000 11 H 1.089255 5.674886 4.478241 2.365752 1.823645 12 H 4.185269 1.823645 3.147897 3.298516 4.741350 13 H 3.297059 4.074967 2.381341 4.278351 3.306342 14 H 3.074356 3.855482 3.160664 3.094268 3.649215 15 H 2.832940 3.354428 3.094261 3.160662 2.817564 16 H 3.319249 3.731288 4.278358 2.381345 3.838533 11 12 13 14 15 11 H 0.000000 12 H 4.900685 0.000000 13 H 3.731319 3.838533 0.000000 14 H 3.354491 2.817565 1.819740 0.000000 15 H 3.855479 3.649140 4.596668 4.475481 0.000000 16 H 4.074966 3.306277 5.371372 4.596662 1.819740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617369 1.029328 0.235824 2 6 0 -1.479828 -0.169552 -0.418070 3 6 0 -1.141386 -1.347150 0.237575 4 6 0 1.141368 1.347149 -0.237554 5 6 0 1.479828 0.169546 0.418070 6 6 0 1.617386 -1.029321 -0.235845 7 1 0 -2.199446 1.763992 -0.319092 8 1 0 -1.574977 -0.186650 -1.503083 9 1 0 1.574979 0.186626 1.503083 10 1 0 1.542998 -1.243815 -1.300858 11 1 0 2.199467 -1.763988 0.319064 12 1 0 -1.542971 1.243835 1.300834 13 1 0 -1.448123 -2.241091 -0.305600 14 1 0 -0.998024 -1.520527 1.303640 15 1 0 0.997994 1.520536 -1.303616 16 1 0 1.448103 2.241087 0.305627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4899775 2.6447913 1.8977208 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1669033182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.534714628 A.U. after 12 cycles Convg = 0.6078D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003744039 -0.013115175 0.027533513 2 6 0.008379724 0.033802492 -0.016955745 3 6 -0.022767680 -0.018489262 -0.010881020 4 6 0.022770937 0.018483720 0.010883655 5 6 -0.008382906 -0.033801683 0.016949283 6 6 0.003744426 0.013119826 -0.027529373 7 1 -0.007844207 0.014148222 0.009424189 8 1 0.012511350 0.005547471 -0.007661495 9 1 -0.012511304 -0.005547456 0.007661601 10 1 0.013379286 0.009180256 0.011412094 11 1 0.007843833 -0.014148383 -0.009424290 12 1 -0.013378285 -0.009180827 -0.011412797 13 1 -0.010407770 0.014027540 0.005454232 14 1 0.003047466 -0.012121650 0.016112383 15 1 -0.003048479 0.012122233 -0.016111749 16 1 0.010407649 -0.014027324 -0.005454482 ------------------------------------------------------------------- Cartesian Forces: Max 0.033802492 RMS 0.014668013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028083756 RMS 0.010264056 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.01926 -0.00334 0.00597 0.00697 0.01371 Eigenvalues --- 0.01378 0.01504 0.01708 0.01739 -0.14507 Eigenvalues --- 0.01998 0.02099 0.02114 0.02280 0.02353 Eigenvalues --- 0.02548 0.03413 0.06130 0.06716 0.06871 Eigenvalues --- 0.07231 0.07488 0.07527 0.07816 0.10981 Eigenvalues --- 0.14343 0.14421 0.23198 0.34868 0.34935 Eigenvalues --- 0.35134 0.35183 0.35483 0.35690 0.35707 Eigenvalues --- 0.35708 0.35787 0.35823 0.42088 0.44008 Eigenvalues --- 0.50492 0.578871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03652 -0.00164 -0.00116 0.03720 0.00009 R6 R7 R8 R9 R10 1 -0.64230 0.00188 0.00143 0.03720 0.00143 R11 R12 R13 R14 R15 1 0.00188 -0.03652 0.00009 -0.00116 -0.00164 R16 A1 A2 A3 A4 1 0.64561 0.01071 0.00126 0.00956 -0.00439 A5 A6 A7 A8 A9 1 0.00416 0.00035 0.08744 -0.01104 -0.00634 A10 A11 A12 A13 A14 1 -0.02129 0.00008 -0.00981 0.08744 0.00008 A15 A16 A17 A18 A19 1 -0.02129 -0.00634 -0.01104 -0.00981 -0.00439 A20 A21 A22 A23 A24 1 0.00035 0.00416 0.00126 0.01071 0.00956 A25 A26 A27 A28 A29 1 -0.07970 0.01590 0.00099 -0.07970 0.00099 A30 D1 D2 D3 D4 1 0.01590 -0.05641 -0.05845 0.01220 0.01016 D5 D6 D7 D8 D9 1 -0.08527 -0.06337 0.01032 -0.08309 -0.06118 D10 D11 D12 D13 D14 1 0.01250 0.00000 -0.03760 -0.09206 0.09206 D15 D16 D17 D18 D19 1 0.05446 0.00000 0.03760 0.00000 -0.05446 D20 D21 D22 D23 D24 1 0.08528 0.08309 -0.01031 -0.01250 0.06337 D25 D26 D27 D28 D29 1 0.06118 -0.01220 0.05641 -0.01017 0.05845 D30 D31 D32 D33 D34 1 -0.07964 -0.08168 0.00000 -0.03844 -0.09080 D35 D36 D37 D38 D39 1 0.09081 0.05236 0.00000 0.03845 0.00000 D40 D41 D42 1 -0.05236 0.07964 0.08168 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03652 -0.03652 -0.00941 0.01926 2 R2 0.00164 -0.00164 -0.01780 -0.00334 3 R3 0.00116 -0.00116 0.00000 0.00597 4 R4 -0.03720 0.03720 0.00000 0.00697 5 R5 -0.00009 0.00009 0.00000 0.01371 6 R6 0.64230 -0.64230 0.00000 0.01378 7 R7 -0.00188 0.00188 0.01054 0.01504 8 R8 -0.00143 0.00143 -0.00332 0.01708 9 R9 -0.03720 0.03720 0.00211 0.01739 10 R10 -0.00143 0.00143 0.00000 -0.14507 11 R11 -0.00188 0.00188 0.00000 0.01998 12 R12 0.03652 -0.03652 0.00000 0.02099 13 R13 -0.00009 0.00009 0.00030 0.02114 14 R14 0.00116 -0.00116 0.00172 0.02280 15 R15 0.00164 -0.00164 0.00000 0.02353 16 R16 -0.64561 0.64561 0.00000 0.02548 17 A1 -0.01071 0.01071 -0.00475 0.03413 18 A2 -0.00126 0.00126 -0.00078 0.06130 19 A3 -0.00956 0.00956 -0.02004 0.06716 20 A4 0.00439 -0.00439 0.00000 0.06871 21 A5 -0.00416 0.00416 0.00008 0.07231 22 A6 -0.00035 0.00035 0.00765 0.07488 23 A7 -0.08744 0.08744 0.00000 0.07527 24 A8 0.01104 -0.01104 0.00000 0.07816 25 A9 0.00634 -0.00634 0.00000 0.10981 26 A10 0.02129 -0.02129 -0.00045 0.14343 27 A11 -0.00008 0.00008 0.00000 0.14421 28 A12 0.00981 -0.00981 0.02676 0.23198 29 A13 -0.08744 0.08744 0.00000 0.34868 30 A14 -0.00008 0.00008 0.00041 0.34935 31 A15 0.02129 -0.02129 0.00000 0.35134 32 A16 0.00634 -0.00634 0.00340 0.35183 33 A17 0.01104 -0.01104 0.00000 0.35483 34 A18 0.00981 -0.00981 -0.01467 0.35690 35 A19 0.00439 -0.00439 0.00014 0.35707 36 A20 -0.00035 0.00035 0.00000 0.35708 37 A21 -0.00416 0.00416 0.00000 0.35787 38 A22 -0.00126 0.00126 -0.01617 0.35823 39 A23 -0.01071 0.01071 0.00000 0.42088 40 A24 -0.00956 0.00956 0.00660 0.44008 41 A25 0.07970 -0.07970 0.01082 0.50492 42 A26 -0.01590 0.01590 0.00000 0.57887 43 A27 -0.00099 0.00099 0.000001000.00000 44 A28 0.07970 -0.07970 0.000001000.00000 45 A29 -0.00099 0.00099 0.000001000.00000 46 A30 -0.01590 0.01590 0.000001000.00000 47 D1 0.05641 -0.05641 0.000001000.00000 48 D2 0.05845 -0.05845 0.000001000.00000 49 D3 -0.01220 0.01220 0.000001000.00000 50 D4 -0.01016 0.01016 0.000001000.00000 51 D5 0.08527 -0.08527 0.000001000.00000 52 D6 0.06337 -0.06337 0.000001000.00000 53 D7 -0.01032 0.01032 0.000001000.00000 54 D8 0.08309 -0.08309 0.000001000.00000 55 D9 0.06118 -0.06118 0.000001000.00000 56 D10 -0.01250 0.01250 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03760 -0.03760 0.000001000.00000 59 D13 0.09206 -0.09206 0.000001000.00000 60 D14 -0.09206 0.09206 0.000001000.00000 61 D15 -0.05446 0.05446 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03760 0.03760 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05446 -0.05446 0.000001000.00000 66 D20 -0.08528 0.08528 0.000001000.00000 67 D21 -0.08309 0.08309 0.000001000.00000 68 D22 0.01031 -0.01031 0.000001000.00000 69 D23 0.01250 -0.01250 0.000001000.00000 70 D24 -0.06337 0.06337 0.000001000.00000 71 D25 -0.06118 0.06118 0.000001000.00000 72 D26 0.01220 -0.01220 0.000001000.00000 73 D27 -0.05641 0.05641 0.000001000.00000 74 D28 0.01017 -0.01017 0.000001000.00000 75 D29 -0.05845 0.05845 0.000001000.00000 76 D30 0.07964 -0.07964 0.000001000.00000 77 D31 0.08168 -0.08168 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03844 -0.03844 0.000001000.00000 80 D34 0.09080 -0.09080 0.000001000.00000 81 D35 -0.09081 0.09081 0.000001000.00000 82 D36 -0.05236 0.05236 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03845 0.03845 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05236 -0.05236 0.000001000.00000 87 D41 -0.07964 0.07964 0.000001000.00000 88 D42 -0.08168 0.08168 0.000001000.00000 RFO step: Lambda0=2.309765243D-02 Lambda=-2.64315151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.115 Iteration 1 RMS(Cart)= 0.03665941 RMS(Int)= 0.00424650 Iteration 2 RMS(Cart)= 0.00631749 RMS(Int)= 0.00011746 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00011737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59368 0.01477 0.00000 -0.00904 -0.00894 2.58474 R2 2.05839 -0.00784 0.00000 -0.00229 -0.00229 2.05611 R3 2.05780 -0.01464 0.00000 -0.00237 -0.00237 2.05543 R4 2.62607 0.00152 0.00000 0.00993 0.00996 2.63604 R5 2.05850 -0.01202 0.00000 -0.00129 -0.00129 2.05721 R6 6.73336 -0.02045 0.00000 -0.24138 -0.24153 6.49183 R7 2.05994 -0.00832 0.00000 -0.00134 -0.00134 2.05860 R8 2.05894 -0.01491 0.00000 -0.00166 -0.00166 2.05729 R9 2.62607 0.00152 0.00000 0.00993 0.00996 2.63603 R10 2.05894 -0.01491 0.00000 -0.00166 -0.00166 2.05729 R11 2.05994 -0.00832 0.00000 -0.00134 -0.00134 2.05860 R12 2.59369 0.01477 0.00000 -0.00904 -0.00894 2.58474 R13 2.05850 -0.01202 0.00000 -0.00129 -0.00129 2.05721 R14 2.05780 -0.01464 0.00000 -0.00237 -0.00237 2.05543 R15 2.05839 -0.00784 0.00000 -0.00229 -0.00229 2.05611 R16 7.30035 -0.02808 0.00000 0.12466 0.12470 7.42505 A1 1.98229 0.01255 0.00000 0.00802 0.00795 1.99024 A2 2.25385 -0.01356 0.00000 -0.00677 -0.00700 2.24686 A3 1.98438 0.00376 0.00000 0.00590 0.00593 1.99032 A4 2.14103 0.02781 0.00000 0.00319 0.00326 2.14429 A5 2.07088 -0.01375 0.00000 -0.00141 -0.00145 2.06942 A6 2.06907 -0.01422 0.00000 -0.00215 -0.00219 2.06688 A7 0.99124 -0.01128 0.00000 0.02197 0.02203 1.01326 A8 1.97285 0.01343 0.00000 0.00280 0.00293 1.97578 A9 2.25045 -0.01356 0.00000 -0.00920 -0.00937 2.24108 A10 2.39490 0.00245 0.00000 -0.00382 -0.00407 2.39083 A11 1.73808 -0.00555 0.00000 -0.00493 -0.00474 1.73334 A12 1.97587 0.00370 0.00000 -0.00019 -0.00028 1.97558 A13 0.99125 -0.01128 0.00000 0.02197 0.02202 1.01327 A14 1.73808 -0.00555 0.00000 -0.00493 -0.00474 1.73334 A15 2.39489 0.00245 0.00000 -0.00382 -0.00407 2.39082 A16 2.25045 -0.01356 0.00000 -0.00920 -0.00937 2.24108 A17 1.97285 0.01343 0.00000 0.00280 0.00293 1.97578 A18 1.97587 0.00370 0.00000 -0.00019 -0.00028 1.97558 A19 2.14103 0.02781 0.00000 0.00319 0.00326 2.14429 A20 2.06907 -0.01422 0.00000 -0.00215 -0.00219 2.06688 A21 2.07088 -0.01375 0.00000 -0.00141 -0.00145 2.06942 A22 2.25386 -0.01356 0.00000 -0.00677 -0.00700 2.24686 A23 1.98229 0.01255 0.00000 0.00802 0.00795 1.99024 A24 1.98438 0.00376 0.00000 0.00590 0.00593 1.99032 A25 0.91782 -0.01043 0.00000 -0.02505 -0.02472 0.89311 A26 2.41084 -0.00004 0.00000 0.00569 0.00553 2.41636 A27 1.73876 -0.00389 0.00000 -0.00451 -0.00458 1.73418 A28 0.91781 -0.01043 0.00000 -0.02505 -0.02472 0.89310 A29 1.73876 -0.00389 0.00000 -0.00451 -0.00458 1.73418 A30 2.41084 -0.00004 0.00000 0.00569 0.00553 2.41637 D1 -2.79689 -0.01109 0.00000 -0.02994 -0.02980 -2.82669 D2 0.41717 -0.00768 0.00000 -0.02376 -0.02366 0.39351 D3 -0.05685 -0.00082 0.00000 -0.00607 -0.00619 -0.06304 D4 -3.12597 0.00259 0.00000 0.00011 -0.00005 -3.12602 D5 -1.22741 0.00924 0.00000 -0.01084 -0.01078 -1.23819 D6 2.74420 0.01274 0.00000 -0.00439 -0.00447 2.73973 D7 0.06679 0.00126 0.00000 0.01230 0.01219 0.07899 D8 1.84179 0.00585 0.00000 -0.01699 -0.01688 1.82490 D9 -0.46979 0.00936 0.00000 -0.01053 -0.01057 -0.48036 D10 3.13599 -0.00213 0.00000 0.00615 0.00609 -3.14111 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -0.86148 -0.00904 0.00000 -0.01535 -0.01533 -0.87681 D13 1.58952 -0.00777 0.00000 -0.03113 -0.03107 1.55845 D14 -1.58949 0.00777 0.00000 0.03113 0.03107 -1.55843 D15 0.69060 -0.00127 0.00000 0.01578 0.01574 0.70634 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.86152 0.00904 0.00000 0.01534 0.01532 0.87684 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -0.69058 0.00127 0.00000 -0.01578 -0.01574 -0.70632 D20 1.22743 -0.00924 0.00000 0.01084 0.01078 1.23821 D21 -1.84177 -0.00585 0.00000 0.01699 0.01688 -1.82488 D22 -0.06678 -0.00126 0.00000 -0.01230 -0.01219 -0.07898 D23 -3.13598 0.00213 0.00000 -0.00615 -0.00609 3.14112 D24 -2.74418 -0.01274 0.00000 0.00439 0.00447 -2.73972 D25 0.46980 -0.00935 0.00000 0.01053 0.01057 0.48038 D26 0.05685 0.00082 0.00000 0.00607 0.00619 0.06304 D27 2.79690 0.01109 0.00000 0.02994 0.02980 2.82670 D28 3.12598 -0.00259 0.00000 -0.00011 0.00005 3.12603 D29 -0.41716 0.00768 0.00000 0.02376 0.02366 -0.39350 D30 1.15523 -0.00431 0.00000 -0.03514 -0.03505 1.12018 D31 -1.91390 -0.00090 0.00000 -0.02896 -0.02891 -1.94280 D32 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D33 0.82811 0.00988 0.00000 -0.00671 -0.00693 0.82117 D34 -1.66988 0.00935 0.00000 -0.02106 -0.02110 -1.69099 D35 1.66991 -0.00935 0.00000 0.02106 0.02110 1.69102 D36 -0.64360 0.00053 0.00000 0.01436 0.01417 -0.62943 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -0.82806 -0.00988 0.00000 0.00671 0.00693 -0.82113 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 0.64362 -0.00053 0.00000 -0.01436 -0.01417 0.62945 D41 -1.15521 0.00431 0.00000 0.03514 0.03505 -1.12016 D42 1.91392 0.00090 0.00000 0.02896 0.02891 1.94282 Item Value Threshold Converged? Maximum Force 0.028084 0.000450 NO RMS Force 0.010264 0.000300 NO Maximum Displacement 0.119193 0.001800 NO RMS Displacement 0.041796 0.001200 NO Predicted change in Energy=-2.555999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.776967 -0.730251 0.410712 2 6 0 0.847430 -1.187356 -0.482518 3 6 0 0.442957 -0.452105 -1.596805 4 6 0 -0.442936 0.452112 1.596793 5 6 0 -0.847433 1.187356 0.482510 6 6 0 -1.776987 0.730244 -0.410698 7 1 0 2.213437 -1.508529 1.033305 8 1 0 0.349637 -2.133544 -0.277475 9 1 0 -0.349646 2.133544 0.277453 10 1 0 -2.357798 -0.188808 -0.378121 11 1 0 -2.213463 1.508518 -1.033291 12 1 0 2.357775 0.188803 0.378151 13 1 0 0.030516 -1.070999 -2.392780 14 1 0 0.824610 0.503925 -1.951133 15 1 0 -0.824576 -0.503920 1.951125 16 1 0 -0.030492 1.071011 2.392762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367787 0.000000 3 C 2.426329 1.394930 0.000000 4 C 2.780780 2.945579 3.435328 0.000000 5 C 3.251130 3.072963 2.945588 1.394929 0.000000 6 C 3.929166 3.251140 2.780818 2.426328 1.367788 7 H 1.088046 2.065634 3.341872 3.349321 4.115835 8 H 2.116626 1.088628 2.139294 3.290390 3.610946 9 H 3.569533 3.610945 3.290386 2.139293 1.088628 10 H 4.244019 3.358792 3.065737 2.824493 2.217142 11 H 4.797996 4.115842 3.349352 3.341871 2.065632 12 H 1.087685 2.217140 2.824490 3.065681 3.358773 13 H 3.320507 2.080863 1.089364 4.296593 3.760087 14 H 2.829927 2.240041 1.088668 3.767908 3.030747 15 H 3.031852 3.030727 3.767909 1.088668 2.240038 16 H 3.231095 3.760080 4.296590 1.089364 2.080863 6 7 8 9 10 6 C 0.000000 7 H 4.797992 0.000000 8 H 3.569531 2.362740 0.000000 9 H 2.116626 4.517234 4.359470 0.000000 10 H 1.087685 4.962860 3.335015 3.139391 0.000000 11 H 1.088046 5.742024 4.517228 2.362737 1.825102 12 H 4.244019 1.825102 3.139389 3.335009 4.790738 13 H 3.231128 4.085906 2.388588 4.188527 3.246714 14 H 3.031908 3.858196 3.159584 3.000189 3.616900 15 H 2.829921 3.328837 3.000185 3.159582 2.806324 16 H 3.320505 3.679317 4.188536 2.388591 3.831618 11 12 13 14 15 11 H 0.000000 12 H 4.962866 0.000000 13 H 3.679342 3.831618 0.000000 14 H 3.328893 2.806325 1.818247 0.000000 15 H 3.858193 3.616832 4.463437 4.354674 0.000000 16 H 4.085905 3.246655 5.243409 4.463431 1.818247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732990 0.894872 0.235618 2 6 0 -1.453694 -0.275951 -0.414006 3 6 0 -0.959067 -1.404716 0.239496 4 6 0 0.959052 1.404713 -0.239476 5 6 0 1.453695 0.275945 0.414006 6 6 0 1.733004 -0.894864 -0.235639 7 1 0 -2.385451 1.565204 -0.320074 8 1 0 -1.553825 -0.306805 -1.497580 9 1 0 1.553828 0.306783 1.497580 10 1 0 1.676198 -1.113106 -1.299689 11 1 0 2.385468 -1.565198 0.320048 12 1 0 -1.676176 1.113129 1.299665 13 1 0 -1.160053 -2.332538 -0.294791 14 1 0 -0.794152 -1.550977 1.305615 15 1 0 0.794126 1.550982 -1.305593 16 1 0 1.160037 2.332532 0.294817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5802558 2.6670526 1.9237861 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0738300842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.537163033 A.U. after 12 cycles Convg = 0.5900D-08 -V/T = 2.0037 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004574278 -0.009572174 0.027626531 2 6 0.003508119 0.032710252 -0.023536404 3 6 -0.020504904 -0.020781110 -0.010434382 4 6 0.020507855 0.020775913 0.010437083 5 6 -0.003510814 -0.032709362 0.023530429 6 6 0.004574577 0.009576383 -0.027623063 7 1 -0.007157401 0.013628160 0.009397971 8 1 0.011741264 0.005223006 -0.007837407 9 1 -0.011741241 -0.005222973 0.007837497 10 1 0.012553462 0.008690659 0.010631234 11 1 0.007156983 -0.013628306 -0.009397993 12 1 -0.012552535 -0.008691187 -0.010631920 13 1 -0.009530180 0.013075360 0.005721805 14 1 0.003256337 -0.011802632 0.015194376 15 1 -0.003257276 0.011803178 -0.015193772 16 1 0.009530034 -0.013075166 -0.005721988 ------------------------------------------------------------------- Cartesian Forces: Max 0.032710252 RMS 0.014500335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029887095 RMS 0.009975972 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- 0.01994 -0.00137 0.00597 0.00697 0.01371 Eigenvalues --- 0.01377 0.01506 0.01714 0.01748 -0.14472 Eigenvalues --- 0.01997 0.02098 0.02113 0.02280 0.02351 Eigenvalues --- 0.02547 0.03451 0.06126 0.06707 0.06865 Eigenvalues --- 0.07227 0.07481 0.07521 0.07809 0.10975 Eigenvalues --- 0.14341 0.14419 0.23082 0.34868 0.34935 Eigenvalues --- 0.35134 0.35182 0.35483 0.35685 0.35707 Eigenvalues --- 0.35708 0.35787 0.35823 0.42079 0.44009 Eigenvalues --- 0.50394 0.578871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03588 -0.00151 -0.00101 0.03700 0.00018 R6 R7 R8 R9 R10 1 -0.63918 0.00202 0.00158 0.03699 0.00158 R11 R12 R13 R14 R15 1 0.00202 -0.03589 0.00018 -0.00101 -0.00151 R16 A1 A2 A3 A4 1 0.64809 0.01010 -0.00016 0.00969 -0.00715 A5 A6 A7 A8 A9 1 0.00545 0.00192 0.08984 -0.01109 -0.00765 A10 A11 A12 A13 A14 1 -0.02374 0.00142 -0.01025 0.08984 0.00142 A15 A16 A17 A18 A19 1 -0.02374 -0.00765 -0.01109 -0.01025 -0.00715 A20 A21 A22 A23 A24 1 0.00193 0.00545 -0.00016 0.01010 0.00969 A25 A26 A27 A28 A29 1 -0.07678 0.01470 0.00067 -0.07678 0.00067 A30 D1 D2 D3 D4 1 0.01470 -0.05376 -0.05738 0.01266 0.00904 D5 D6 D7 D8 D9 1 -0.08779 -0.06614 0.00898 -0.08401 -0.06237 D10 D11 D12 D13 D14 1 0.01275 0.00000 -0.03771 -0.09249 0.09248 D15 D16 D17 D18 D19 1 0.05477 0.00000 0.03771 0.00000 -0.05478 D20 D21 D22 D23 D24 1 0.08779 0.08402 -0.00898 -0.01275 0.06614 D25 D26 D27 D28 D29 1 0.06237 -0.01267 0.05375 -0.00904 0.05738 D30 D31 D32 D33 D34 1 -0.07772 -0.08135 0.00000 -0.03938 -0.09066 D35 D36 D37 D38 D39 1 0.09066 0.05128 0.00000 0.03938 0.00000 D40 D41 D42 1 -0.05128 0.07772 0.08135 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03588 -0.03588 -0.01629 0.01994 2 R2 0.00151 -0.00151 -0.01636 -0.00137 3 R3 0.00101 -0.00101 0.00000 0.00597 4 R4 -0.03700 0.03700 0.00000 0.00697 5 R5 -0.00018 0.00018 0.00000 0.01371 6 R6 0.63918 -0.63918 0.00000 0.01377 7 R7 -0.00202 0.00202 0.01019 0.01506 8 R8 -0.00158 0.00158 -0.00281 0.01714 9 R9 -0.03699 0.03699 0.00341 0.01748 10 R10 -0.00158 0.00158 0.00000 -0.14472 11 R11 -0.00202 0.00202 0.00000 0.01997 12 R12 0.03589 -0.03589 0.00000 0.02098 13 R13 -0.00018 0.00018 0.00043 0.02113 14 R14 0.00101 -0.00101 0.00174 0.02280 15 R15 0.00151 -0.00151 0.00000 0.02351 16 R16 -0.64809 0.64809 0.00000 0.02547 17 A1 -0.01010 0.01010 -0.00454 0.03451 18 A2 0.00016 -0.00016 -0.00126 0.06126 19 A3 -0.00969 0.00969 -0.01905 0.06707 20 A4 0.00715 -0.00715 0.00000 0.06865 21 A5 -0.00545 0.00545 0.00020 0.07227 22 A6 -0.00192 0.00192 0.00744 0.07481 23 A7 -0.08984 0.08984 0.00000 0.07521 24 A8 0.01109 -0.01109 0.00000 0.07809 25 A9 0.00765 -0.00765 0.00000 0.10975 26 A10 0.02374 -0.02374 0.00073 0.14341 27 A11 -0.00142 0.00142 0.00000 0.14419 28 A12 0.01025 -0.01025 0.02518 0.23082 29 A13 -0.08984 0.08984 0.00000 0.34868 30 A14 -0.00142 0.00142 0.00066 0.34935 31 A15 0.02374 -0.02374 0.00000 0.35134 32 A16 0.00765 -0.00765 0.00320 0.35182 33 A17 0.01109 -0.01109 0.00000 0.35483 34 A18 0.01025 -0.01025 -0.01357 0.35685 35 A19 0.00715 -0.00715 0.00009 0.35707 36 A20 -0.00193 0.00193 0.00000 0.35708 37 A21 -0.00545 0.00545 0.00000 0.35787 38 A22 0.00016 -0.00016 -0.01550 0.35823 39 A23 -0.01010 0.01010 0.00000 0.42079 40 A24 -0.00969 0.00969 0.01063 0.44009 41 A25 0.07678 -0.07678 0.01027 0.50394 42 A26 -0.01470 0.01470 0.00000 0.57887 43 A27 -0.00067 0.00067 0.000001000.00000 44 A28 0.07678 -0.07678 0.000001000.00000 45 A29 -0.00067 0.00067 0.000001000.00000 46 A30 -0.01470 0.01470 0.000001000.00000 47 D1 0.05376 -0.05376 0.000001000.00000 48 D2 0.05738 -0.05738 0.000001000.00000 49 D3 -0.01266 0.01266 0.000001000.00000 50 D4 -0.00904 0.00904 0.000001000.00000 51 D5 0.08779 -0.08779 0.000001000.00000 52 D6 0.06614 -0.06614 0.000001000.00000 53 D7 -0.00898 0.00898 0.000001000.00000 54 D8 0.08401 -0.08401 0.000001000.00000 55 D9 0.06237 -0.06237 0.000001000.00000 56 D10 -0.01275 0.01275 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03771 -0.03771 0.000001000.00000 59 D13 0.09249 -0.09249 0.000001000.00000 60 D14 -0.09248 0.09248 0.000001000.00000 61 D15 -0.05477 0.05477 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03771 0.03771 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05478 -0.05478 0.000001000.00000 66 D20 -0.08779 0.08779 0.000001000.00000 67 D21 -0.08402 0.08402 0.000001000.00000 68 D22 0.00898 -0.00898 0.000001000.00000 69 D23 0.01275 -0.01275 0.000001000.00000 70 D24 -0.06614 0.06614 0.000001000.00000 71 D25 -0.06237 0.06237 0.000001000.00000 72 D26 0.01267 -0.01267 0.000001000.00000 73 D27 -0.05375 0.05375 0.000001000.00000 74 D28 0.00904 -0.00904 0.000001000.00000 75 D29 -0.05738 0.05738 0.000001000.00000 76 D30 0.07772 -0.07772 0.000001000.00000 77 D31 0.08135 -0.08135 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03938 -0.03938 0.000001000.00000 80 D34 0.09066 -0.09066 0.000001000.00000 81 D35 -0.09066 0.09066 0.000001000.00000 82 D36 -0.05128 0.05128 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03938 0.03938 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05128 -0.05128 0.000001000.00000 87 D41 -0.07772 0.07772 0.000001000.00000 88 D42 -0.08135 0.08135 0.000001000.00000 RFO step: Lambda0=2.906339964D-02 Lambda=-2.40087248D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.153 Iteration 1 RMS(Cart)= 0.03572062 RMS(Int)= 0.00503117 Iteration 2 RMS(Cart)= 0.00753707 RMS(Int)= 0.00011883 Iteration 3 RMS(Cart)= 0.00000943 RMS(Int)= 0.00011863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58474 0.01829 0.00000 -0.00744 -0.00736 2.57738 R2 2.05611 -0.00724 0.00000 -0.00266 -0.00266 2.05345 R3 2.05543 -0.01373 0.00000 -0.00283 -0.00283 2.05259 R4 2.63604 -0.00312 0.00000 0.00848 0.00847 2.64451 R5 2.05721 -0.01138 0.00000 -0.00162 -0.00162 2.05559 R6 6.49183 -0.01609 0.00000 -0.24911 -0.24923 6.24260 R7 2.05860 -0.00800 0.00000 -0.00180 -0.00180 2.05680 R8 2.05729 -0.01417 0.00000 -0.00215 -0.00215 2.05514 R9 2.63603 -0.00311 0.00000 0.00848 0.00847 2.64451 R10 2.05729 -0.01417 0.00000 -0.00215 -0.00215 2.05514 R11 2.05860 -0.00800 0.00000 -0.00180 -0.00180 2.05680 R12 2.58474 0.01829 0.00000 -0.00744 -0.00736 2.57738 R13 2.05721 -0.01138 0.00000 -0.00162 -0.00162 2.05559 R14 2.05543 -0.01373 0.00000 -0.00283 -0.00283 2.05259 R15 2.05611 -0.00724 0.00000 -0.00266 -0.00266 2.05345 R16 7.42505 -0.02989 0.00000 0.10517 0.10523 7.53028 A1 1.99024 0.01165 0.00000 0.00875 0.00868 1.99892 A2 2.24686 -0.01288 0.00000 -0.00913 -0.00935 2.23751 A3 1.99032 0.00359 0.00000 0.00692 0.00696 1.99727 A4 2.14429 0.02571 0.00000 0.00296 0.00302 2.14730 A5 2.06942 -0.01258 0.00000 -0.00161 -0.00165 2.06777 A6 2.06688 -0.01331 0.00000 -0.00184 -0.00188 2.06500 A7 1.01326 -0.01113 0.00000 0.02138 0.02137 1.03463 A8 1.97578 0.01308 0.00000 0.00496 0.00511 1.98089 A9 2.24108 -0.01293 0.00000 -0.01182 -0.01198 2.22910 A10 2.39083 0.00344 0.00000 -0.00258 -0.00284 2.38798 A11 1.73334 -0.00599 0.00000 -0.00659 -0.00636 1.72698 A12 1.97558 0.00348 0.00000 0.00015 0.00004 1.97562 A13 1.01327 -0.01113 0.00000 0.02137 0.02136 1.03464 A14 1.73334 -0.00599 0.00000 -0.00659 -0.00636 1.72698 A15 2.39082 0.00344 0.00000 -0.00258 -0.00284 2.38798 A16 2.24108 -0.01293 0.00000 -0.01182 -0.01198 2.22910 A17 1.97578 0.01308 0.00000 0.00496 0.00510 1.98089 A18 1.97558 0.00348 0.00000 0.00015 0.00004 1.97562 A19 2.14429 0.02571 0.00000 0.00296 0.00302 2.14730 A20 2.06688 -0.01331 0.00000 -0.00184 -0.00188 2.06500 A21 2.06942 -0.01258 0.00000 -0.00161 -0.00165 2.06777 A22 2.24686 -0.01288 0.00000 -0.00913 -0.00935 2.23751 A23 1.99024 0.01165 0.00000 0.00875 0.00868 1.99892 A24 1.99032 0.00359 0.00000 0.00692 0.00696 1.99727 A25 0.89311 -0.00963 0.00000 -0.02350 -0.02320 0.86991 A26 2.41636 -0.00066 0.00000 0.00571 0.00559 2.42195 A27 1.73418 -0.00331 0.00000 -0.00641 -0.00651 1.72767 A28 0.89310 -0.00963 0.00000 -0.02350 -0.02320 0.86990 A29 1.73418 -0.00331 0.00000 -0.00641 -0.00651 1.72767 A30 2.41637 -0.00066 0.00000 0.00571 0.00559 2.42195 D1 -2.82669 -0.01011 0.00000 -0.03256 -0.03244 -2.85913 D2 0.39351 -0.00677 0.00000 -0.02501 -0.02492 0.36859 D3 -0.06304 -0.00084 0.00000 -0.00916 -0.00931 -0.07235 D4 -3.12602 0.00250 0.00000 -0.00161 -0.00179 -3.12781 D5 -1.23819 0.01065 0.00000 -0.00615 -0.00606 -1.24425 D6 2.73973 0.01269 0.00000 -0.00117 -0.00124 2.73848 D7 0.07899 0.00154 0.00000 0.01475 0.01462 0.09361 D8 1.82490 0.00735 0.00000 -0.01367 -0.01356 1.81135 D9 -0.48036 0.00939 0.00000 -0.00869 -0.00874 -0.48911 D10 -3.14111 -0.00176 0.00000 0.00722 0.00712 -3.13398 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 -0.87681 -0.00830 0.00000 -0.01647 -0.01649 -0.89329 D13 1.55845 -0.00683 0.00000 -0.03220 -0.03216 1.52630 D14 -1.55843 0.00682 0.00000 0.03220 0.03215 -1.52627 D15 0.70634 -0.00147 0.00000 0.01573 0.01567 0.72201 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.87684 0.00829 0.00000 0.01647 0.01648 0.89332 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -0.70632 0.00147 0.00000 -0.01573 -0.01567 -0.72199 D20 1.23821 -0.01065 0.00000 0.00614 0.00606 1.24427 D21 -1.82488 -0.00735 0.00000 0.01367 0.01356 -1.81133 D22 -0.07898 -0.00154 0.00000 -0.01475 -0.01462 -0.09360 D23 3.14112 0.00176 0.00000 -0.00722 -0.00712 3.13399 D24 -2.73972 -0.01269 0.00000 0.00117 0.00124 -2.73847 D25 0.48038 -0.00938 0.00000 0.00869 0.00874 0.48912 D26 0.06304 0.00083 0.00000 0.00916 0.00931 0.07235 D27 2.82670 0.01011 0.00000 0.03256 0.03244 2.85914 D28 3.12603 -0.00250 0.00000 0.00161 0.00179 3.12782 D29 -0.39350 0.00677 0.00000 0.02501 0.02492 -0.36858 D30 1.12018 -0.00273 0.00000 -0.03756 -0.03749 1.08268 D31 -1.94280 0.00060 0.00000 -0.03001 -0.02997 -1.97278 D32 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D33 0.82117 0.00968 0.00000 -0.00572 -0.00598 0.81519 D34 -1.69099 0.00949 0.00000 -0.01881 -0.01887 -1.70986 D35 1.69102 -0.00949 0.00000 0.01881 0.01887 1.70988 D36 -0.62943 0.00020 0.00000 0.01309 0.01289 -0.61654 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -0.82113 -0.00968 0.00000 0.00572 0.00598 -0.81516 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 0.62945 -0.00020 0.00000 -0.01309 -0.01289 0.61656 D41 -1.12016 0.00273 0.00000 0.03756 0.03749 -1.08267 D42 1.94282 -0.00060 0.00000 0.03001 0.02997 1.97280 Item Value Threshold Converged? Maximum Force 0.029887 0.000450 NO RMS Force 0.009976 0.000300 NO Maximum Displacement 0.126063 0.001800 NO RMS Displacement 0.042129 0.001200 NO Predicted change in Energy=-1.903289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798634 -0.740898 0.430957 2 6 0 0.852486 -1.182789 -0.446388 3 6 0 0.414825 -0.427921 -1.540457 4 6 0 -0.414807 0.427928 1.540445 5 6 0 -0.852488 1.182788 0.446381 6 6 0 -1.798651 0.740890 -0.430945 7 1 0 2.234822 -1.517703 1.053129 8 1 0 0.359514 -2.130956 -0.243418 9 1 0 -0.359521 2.130956 0.243396 10 1 0 -2.375207 -0.178741 -0.390176 11 1 0 -2.234845 1.517691 -1.053117 12 1 0 2.375187 0.178735 0.390204 13 1 0 -0.013555 -1.030033 -2.339576 14 1 0 0.798874 0.529639 -1.884423 15 1 0 -0.798845 -0.529634 1.884417 16 1 0 0.013575 1.030046 2.339560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363891 0.000000 3 C 2.428859 1.399413 0.000000 4 C 2.737963 2.854461 3.303441 0.000000 5 C 3.275554 3.049578 2.854468 1.399412 0.000000 6 C 3.984850 3.275562 2.737994 2.428857 1.363891 7 H 1.086638 2.066778 3.350626 3.323175 4.146357 8 H 2.111424 1.087769 2.141425 3.213974 3.595229 9 H 3.597270 3.595228 3.213968 2.141424 1.087769 10 H 4.290831 3.380721 3.028121 2.817537 2.207320 11 H 4.855167 4.146362 3.323199 3.350625 2.066776 12 H 1.086186 2.207318 2.817535 3.028072 3.380705 13 H 3.323174 2.087468 1.088412 4.164279 3.655399 14 H 2.823964 2.236789 1.087532 3.634982 2.930230 15 H 2.983969 2.930215 3.634983 1.087532 2.236787 16 H 3.156809 3.655396 4.164276 1.088412 2.087468 6 7 8 9 10 6 C 0.000000 7 H 4.855164 0.000000 8 H 3.597269 2.360910 0.000000 9 H 2.111425 4.549614 4.349471 0.000000 10 H 1.086186 5.012815 3.363240 3.130352 0.000000 11 H 1.086638 5.798949 4.549608 2.360907 1.826765 12 H 4.290831 1.826765 3.130350 3.363234 4.827321 13 H 3.156835 4.099203 2.396892 4.096741 3.178405 14 H 2.984018 3.857819 3.156692 2.904085 3.579018 15 H 2.823959 3.297037 2.904085 3.156690 2.789591 16 H 3.323172 3.616610 4.096753 2.396896 3.823468 11 12 13 14 15 11 H 0.000000 12 H 5.012821 0.000000 13 H 3.616628 3.823469 0.000000 14 H 3.297084 2.789593 1.816530 0.000000 15 H 3.857815 3.578958 4.325413 4.228347 0.000000 16 H 4.099201 3.178353 5.112629 4.325406 1.816530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825315 -0.763277 0.235317 2 6 0 1.421789 0.369074 -0.409002 3 6 0 0.786356 1.432143 0.242509 4 6 0 -0.786344 -1.432139 -0.242491 5 6 0 -1.421790 -0.369068 0.409002 6 6 0 -1.825326 0.763268 -0.235336 7 1 0 2.535334 -1.369814 -0.320352 8 1 0 1.527921 0.416140 -1.490558 9 1 0 -1.527924 -0.416120 1.490558 10 1 0 -1.781589 0.983150 -1.298134 11 1 0 -2.535347 1.369808 0.320327 12 1 0 1.781572 -0.983173 1.298112 13 1 0 0.884500 2.382060 -0.279665 14 1 0 0.605140 1.546199 1.308755 15 1 0 -0.605119 -1.546203 -1.308734 16 1 0 -0.884489 -2.382054 0.279689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7169598 2.6845206 1.9549898 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2128665050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.538904018 A.U. after 12 cycles Convg = 0.6582D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005758493 -0.006062262 0.027010983 2 6 -0.001237148 0.031154971 -0.029318208 3 6 -0.017801012 -0.023104715 -0.011275804 4 6 0.017803636 0.023099974 0.011278480 5 6 0.001234922 -0.031154064 0.029312897 6 6 0.005758724 0.006065984 -0.027008218 7 1 -0.006399554 0.012967944 0.009263146 8 1 0.010856198 0.004831972 -0.007877306 9 1 -0.010856209 -0.004831920 0.007877377 10 1 0.011497190 0.008125389 0.009702959 11 1 0.006399107 -0.012968062 -0.009263109 12 1 -0.011496360 -0.008125875 -0.009703614 13 1 -0.008372600 0.011873745 0.005798721 14 1 0.003371053 -0.011323867 0.014027305 15 1 -0.003371907 0.011324387 -0.014026758 16 1 0.008372455 -0.011873600 -0.005798851 ------------------------------------------------------------------- Cartesian Forces: Max 0.031154971 RMS 0.014405454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031412093 RMS 0.009647390 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.14422 -0.00180 0.00597 0.00697 0.01370 Eigenvalues --- 0.01375 0.01482 0.01576 0.01738 0.01996 Eigenvalues --- 0.02090 0.02097 0.02153 0.02295 0.02347 Eigenvalues --- 0.02544 0.03704 0.06168 0.06705 0.06856 Eigenvalues --- 0.07235 0.07472 0.07512 0.07799 0.10966 Eigenvalues --- 0.14343 0.14414 0.22913 0.34868 0.34936 Eigenvalues --- 0.35134 0.35181 0.35483 0.35677 0.35707 Eigenvalues --- 0.35707 0.35787 0.35824 0.42067 0.44254 Eigenvalues --- 0.50269 0.578871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14339 -0.00085 0.00493 0.14341 -0.00001 R6 R7 R8 R9 R10 1 0.00000 0.00089 -0.00494 -0.14342 0.00494 R11 R12 R13 R14 R15 1 -0.00089 0.14338 0.00001 -0.00494 0.00085 R16 A1 A2 A3 A4 1 0.00001 0.13129 -0.03443 -0.03837 0.02945 A5 A6 A7 A8 A9 1 0.01221 -0.04201 0.25777 -0.11970 0.01388 A10 A11 A12 A13 A14 1 -0.06588 -0.01607 0.02485 -0.25776 0.01606 A15 A16 A17 A18 A19 1 0.06589 -0.01387 0.11970 -0.02485 -0.02945 A20 A21 A22 A23 A24 1 0.04201 -0.01221 0.03443 -0.13129 0.03837 A25 A26 A27 A28 A29 1 -0.26079 0.05859 0.02709 0.26080 -0.02710 A30 D1 D2 D3 D4 1 -0.05859 -0.15753 -0.15057 0.04261 0.04957 D5 D6 D7 D8 D9 1 -0.16226 -0.14779 0.04395 -0.16670 -0.15222 D10 D11 D12 D13 D14 1 0.03952 -0.09399 -0.04966 0.02342 0.02343 D15 D16 D17 D18 D19 1 0.06776 0.14084 -0.04967 -0.00534 0.06775 D20 D21 D22 D23 D24 1 -0.16227 -0.16671 0.04395 0.03952 -0.14779 D25 D26 D27 D28 D29 1 -0.15222 0.04260 -0.15753 0.04957 -0.15056 D30 D31 D32 D33 D34 1 -0.18646 -0.17950 -0.14352 -0.06948 0.00760 D35 D36 D37 D38 D39 1 0.00760 0.08164 0.15872 -0.06948 0.00456 D40 D41 D42 1 0.08165 -0.18646 -0.17949 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03512 -0.14339 0.00000 -0.14422 2 R2 0.00131 -0.00085 -0.03588 -0.00180 3 R3 0.00080 0.00493 0.00000 0.00597 4 R4 -0.03666 0.14341 0.00000 0.00697 5 R5 -0.00032 -0.00001 0.00000 0.01370 6 R6 0.63383 0.00000 -0.00001 0.01375 7 R7 -0.00221 0.00089 -0.02257 0.01482 8 R8 -0.00180 -0.00494 -0.00289 0.01576 9 R9 -0.03666 -0.14342 0.00326 0.01738 10 R10 -0.00180 0.00494 0.00000 0.01996 11 R11 -0.00221 -0.00089 -0.00078 0.02090 12 R12 0.03512 0.14338 0.00000 0.02097 13 R13 -0.00032 0.00001 0.00459 0.02153 14 R14 0.00080 -0.00494 0.00128 0.02295 15 R15 0.00131 0.00085 0.00000 0.02347 16 R16 -0.65207 0.00001 0.00000 0.02544 17 A1 -0.00926 0.13129 -0.00335 0.03704 18 A2 0.00121 -0.03443 -0.00659 0.06168 19 A3 -0.00977 -0.03837 -0.03456 0.06705 20 A4 0.00963 0.02945 -0.00001 0.06856 21 A5 -0.00662 0.01221 0.00095 0.07235 22 A6 -0.00338 -0.04201 0.01425 0.07472 23 A7 -0.09239 0.25777 0.00000 0.07512 24 A8 0.01142 -0.11970 0.00000 0.07799 25 A9 0.00859 0.01388 0.00000 0.10966 26 A10 0.02659 -0.06588 -0.00233 0.14343 27 A11 -0.00325 -0.01607 0.00000 0.14414 28 A12 0.01084 0.02485 0.04625 0.22913 29 A13 -0.09239 -0.25776 0.00000 0.34868 30 A14 -0.00325 0.01606 0.00188 0.34936 31 A15 0.02659 0.06589 0.00000 0.35134 32 A16 0.00859 -0.01387 0.00597 0.35181 33 A17 0.01142 0.11970 0.00000 0.35483 34 A18 0.01084 -0.02485 -0.02455 0.35677 35 A19 0.00963 -0.02945 0.00018 0.35707 36 A20 -0.00338 0.04201 0.00000 0.35707 37 A21 -0.00662 -0.01221 0.00000 0.35787 38 A22 0.00121 0.03443 -0.02915 0.35824 39 A23 -0.00926 -0.13129 0.00000 0.42067 40 A24 -0.00977 0.03837 -0.02997 0.44254 41 A25 0.07381 -0.26079 0.01909 0.50269 42 A26 -0.01375 0.05859 0.00000 0.57887 43 A27 -0.00028 0.02709 0.000001000.00000 44 A28 0.07381 0.26080 0.000001000.00000 45 A29 -0.00028 -0.02710 0.000001000.00000 46 A30 -0.01375 -0.05859 0.000001000.00000 47 D1 0.05073 -0.15753 0.000001000.00000 48 D2 0.05614 -0.15057 0.000001000.00000 49 D3 -0.01333 0.04261 0.000001000.00000 50 D4 -0.00792 0.04957 0.000001000.00000 51 D5 0.09093 -0.16226 0.000001000.00000 52 D6 0.06942 -0.14779 0.000001000.00000 53 D7 -0.00720 0.04395 0.000001000.00000 54 D8 0.08538 -0.16670 0.000001000.00000 55 D9 0.06387 -0.15222 0.000001000.00000 56 D10 -0.01275 0.03952 0.000001000.00000 57 D11 0.00000 -0.09399 0.000001000.00000 58 D12 0.03783 -0.04966 0.000001000.00000 59 D13 0.09283 0.02342 0.000001000.00000 60 D14 -0.09283 0.02343 0.000001000.00000 61 D15 -0.05500 0.06776 0.000001000.00000 62 D16 0.00000 0.14084 0.000001000.00000 63 D17 -0.03783 -0.04967 0.000001000.00000 64 D18 0.00000 -0.00534 0.000001000.00000 65 D19 0.05500 0.06775 0.000001000.00000 66 D20 -0.09093 -0.16227 0.000001000.00000 67 D21 -0.08538 -0.16671 0.000001000.00000 68 D22 0.00719 0.04395 0.000001000.00000 69 D23 0.01275 0.03952 0.000001000.00000 70 D24 -0.06943 -0.14779 0.000001000.00000 71 D25 -0.06387 -0.15222 0.000001000.00000 72 D26 0.01333 0.04260 0.000001000.00000 73 D27 -0.05072 -0.15753 0.000001000.00000 74 D28 0.00792 0.04957 0.000001000.00000 75 D29 -0.05614 -0.15056 0.000001000.00000 76 D30 0.07562 -0.18646 0.000001000.00000 77 D31 0.08103 -0.17950 0.000001000.00000 78 D32 0.00000 -0.14352 0.000001000.00000 79 D33 0.04063 -0.06948 0.000001000.00000 80 D34 0.09077 0.00760 0.000001000.00000 81 D35 -0.09078 0.00760 0.000001000.00000 82 D36 -0.05015 0.08164 0.000001000.00000 83 D37 0.00000 0.15872 0.000001000.00000 84 D38 -0.04063 -0.06948 0.000001000.00000 85 D39 0.00000 0.00456 0.000001000.00000 86 D40 0.05015 0.08165 0.000001000.00000 87 D41 -0.07562 -0.18646 0.000001000.00000 88 D42 -0.08103 -0.17949 0.000001000.00000 RFO step: Lambda0=1.173104669D-10 Lambda=-5.65045531D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.05380320 RMS(Int)= 0.00252008 Iteration 2 RMS(Cart)= 0.00385701 RMS(Int)= 0.00032620 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00032619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57738 0.02120 0.00000 0.01295 0.01255 2.58993 R2 2.05345 -0.00654 0.00000 -0.00865 -0.00865 2.04480 R3 2.05259 -0.01262 0.00000 -0.01038 -0.01038 2.04222 R4 2.64451 -0.00755 0.00000 -0.01011 -0.01062 2.63388 R5 2.05559 -0.01060 0.00000 -0.00726 -0.00726 2.04832 R6 6.24260 -0.01010 0.00000 -0.06008 -0.05934 6.18326 R7 2.05680 -0.00753 0.00000 -0.00944 -0.00944 2.04736 R8 2.05514 -0.01322 0.00000 -0.01086 -0.01086 2.04428 R9 2.64451 -0.00755 0.00000 -0.01011 -0.01062 2.63388 R10 2.05514 -0.01322 0.00000 -0.01086 -0.01086 2.04428 R11 2.05680 -0.00753 0.00000 -0.00944 -0.00944 2.04737 R12 2.57738 0.02120 0.00000 0.01295 0.01255 2.58993 R13 2.05559 -0.01060 0.00000 -0.00726 -0.00726 2.04832 R14 2.05259 -0.01262 0.00000 -0.01038 -0.01038 2.04222 R15 2.05345 -0.00654 0.00000 -0.00865 -0.00865 2.04480 R16 7.53028 -0.03141 0.00000 -0.22234 -0.22232 7.30795 A1 1.99892 0.01054 0.00000 0.01853 0.01918 2.01810 A2 2.23751 -0.01196 0.00000 -0.03021 -0.03040 2.20710 A3 1.99727 0.00337 0.00000 0.01409 0.01384 2.01111 A4 2.14730 0.02315 0.00000 0.02405 0.02360 2.17090 A5 2.06777 -0.01122 0.00000 -0.01382 -0.01362 2.05415 A6 2.06500 -0.01211 0.00000 -0.01132 -0.01117 2.05383 A7 1.03463 -0.01076 0.00000 -0.02472 -0.02521 1.00942 A8 1.98089 0.01246 0.00000 0.02817 0.02830 2.00919 A9 2.22910 -0.01210 0.00000 -0.03048 -0.03082 2.19828 A10 2.38798 0.00448 0.00000 0.00781 0.00788 2.39586 A11 1.72698 -0.00641 0.00000 -0.01886 -0.01903 1.70795 A12 1.97562 0.00322 0.00000 0.01270 0.01275 1.98837 A13 1.03464 -0.01076 0.00000 -0.02473 -0.02521 1.00942 A14 1.72698 -0.00641 0.00000 -0.01885 -0.01903 1.70795 A15 2.38798 0.00448 0.00000 0.00781 0.00788 2.39586 A16 2.22910 -0.01210 0.00000 -0.03048 -0.03082 2.19828 A17 1.98089 0.01246 0.00000 0.02817 0.02830 2.00919 A18 1.97562 0.00322 0.00000 0.01270 0.01275 1.98837 A19 2.14730 0.02315 0.00000 0.02404 0.02360 2.17090 A20 2.06500 -0.01211 0.00000 -0.01132 -0.01117 2.05383 A21 2.06777 -0.01122 0.00000 -0.01382 -0.01362 2.05415 A22 2.23751 -0.01196 0.00000 -0.03021 -0.03041 2.20710 A23 1.99892 0.01054 0.00000 0.01853 0.01918 2.01809 A24 1.99727 0.00337 0.00000 0.01409 0.01384 2.01111 A25 0.86991 -0.00854 0.00000 -0.00100 -0.00191 0.86800 A26 2.42195 -0.00120 0.00000 -0.00310 -0.00291 2.41904 A27 1.72767 -0.00278 0.00000 -0.01794 -0.01782 1.70984 A28 0.86990 -0.00854 0.00000 -0.00099 -0.00190 0.86800 A29 1.72767 -0.00278 0.00000 -0.01794 -0.01782 1.70984 A30 2.42195 -0.00120 0.00000 -0.00310 -0.00291 2.41905 D1 -2.85913 -0.00898 0.00000 -0.03558 -0.03609 -2.89522 D2 0.36859 -0.00577 0.00000 -0.01982 -0.02010 0.34850 D3 -0.07235 -0.00090 0.00000 -0.02296 -0.02296 -0.09531 D4 -3.12781 0.00231 0.00000 -0.00720 -0.00697 -3.13478 D5 -1.24425 0.01188 0.00000 0.04621 0.04600 -1.19825 D6 2.73848 0.01231 0.00000 0.04990 0.05006 2.78854 D7 0.09361 0.00185 0.00000 0.01913 0.01946 0.11307 D8 1.81135 0.00872 0.00000 0.03035 0.02989 1.84124 D9 -0.48911 0.00914 0.00000 0.03404 0.03395 -0.45516 D10 -3.13398 -0.00131 0.00000 0.00327 0.00335 -3.13063 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 -0.89329 -0.00742 0.00000 -0.01763 -0.01722 -0.91052 D13 1.52630 -0.00579 0.00000 -0.01397 -0.01372 1.51258 D14 -1.52627 0.00579 0.00000 0.01396 0.01372 -1.51256 D15 0.72201 -0.00162 0.00000 -0.00366 -0.00350 0.71851 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 0.89332 0.00742 0.00000 0.01763 0.01721 0.91054 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -0.72199 0.00162 0.00000 0.00367 0.00350 -0.71849 D20 1.24427 -0.01188 0.00000 -0.04621 -0.04600 1.19827 D21 -1.81133 -0.00872 0.00000 -0.03035 -0.02990 -1.84122 D22 -0.09360 -0.00185 0.00000 -0.01914 -0.01946 -0.11306 D23 3.13399 0.00131 0.00000 -0.00328 -0.00335 3.13064 D24 -2.73847 -0.01231 0.00000 -0.04990 -0.05006 -2.78853 D25 0.48912 -0.00914 0.00000 -0.03404 -0.03396 0.45516 D26 0.07235 0.00090 0.00000 0.02296 0.02296 0.09531 D27 2.85914 0.00898 0.00000 0.03558 0.03608 2.89522 D28 3.12782 -0.00231 0.00000 0.00720 0.00697 3.13479 D29 -0.36858 0.00578 0.00000 0.01981 0.02009 -0.34849 D30 1.08268 -0.00124 0.00000 -0.01808 -0.01871 1.06397 D31 -1.97278 0.00197 0.00000 -0.00232 -0.00272 -1.97550 D32 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D33 0.81519 0.00936 0.00000 0.02450 0.02436 0.83955 D34 -1.70986 0.00958 0.00000 0.03567 0.03521 -1.67465 D35 1.70988 -0.00958 0.00000 -0.03567 -0.03521 1.67467 D36 -0.61654 -0.00022 0.00000 -0.01116 -0.01085 -0.62739 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D38 -0.81516 -0.00936 0.00000 -0.02451 -0.02437 -0.83952 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 0.61656 0.00022 0.00000 0.01116 0.01085 0.62741 D41 -1.08267 0.00124 0.00000 0.01808 0.01870 -1.06396 D42 1.97280 -0.00197 0.00000 0.00231 0.00271 1.97551 Item Value Threshold Converged? Maximum Force 0.031412 0.000450 NO RMS Force 0.009647 0.000300 NO Maximum Displacement 0.149362 0.001800 NO RMS Displacement 0.057000 0.001200 NO Predicted change in Energy=-1.943513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739459 -0.708521 0.459442 2 6 0 0.813447 -1.152830 -0.448001 3 6 0 0.364201 -0.413111 -1.540543 4 6 0 -0.364190 0.413121 1.540537 5 6 0 -0.813448 1.152830 0.447994 6 6 0 -1.739469 0.708510 -0.459435 7 1 0 2.162344 -1.466304 1.105806 8 1 0 0.332755 -2.104440 -0.252374 9 1 0 -0.332760 2.104439 0.252354 10 1 0 -2.296168 -0.216359 -0.408388 11 1 0 -2.162359 1.466288 -1.105802 12 1 0 2.296157 0.216350 0.408410 13 1 0 -0.085741 -0.994853 -2.336109 14 1 0 0.752440 0.543911 -1.862471 15 1 0 -0.752420 -0.543903 1.862471 16 1 0 0.085751 0.994869 2.336098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370534 0.000000 3 C 2.445106 1.393791 0.000000 4 C 2.617668 2.791650 3.272042 0.000000 5 C 3.159444 2.960686 2.791649 1.393790 0.000000 6 C 3.867202 3.159446 2.617681 2.445104 1.370534 7 H 1.082060 2.081371 3.368337 3.178774 4.018447 8 H 2.105728 1.083926 2.126255 3.168339 3.523365 9 H 3.499960 3.523364 3.168326 2.126255 1.083926 10 H 4.157119 3.247807 2.897938 2.815510 2.192380 11 H 4.733283 4.018445 3.178780 3.368335 2.081370 12 H 1.080695 2.192378 2.815509 2.897908 3.247799 13 H 3.350887 2.097247 1.083419 4.133800 3.590728 14 H 2.816749 2.209837 1.081785 3.583912 2.856752 15 H 2.864446 2.856748 3.583915 1.081785 2.209835 16 H 3.026240 3.590733 4.133798 1.083419 2.097248 6 7 8 9 10 6 C 0.000000 7 H 4.733281 0.000000 8 H 3.499954 2.366277 0.000000 9 H 2.105729 4.438934 4.290959 0.000000 10 H 1.080695 4.871702 3.240436 3.110893 0.000000 11 H 1.082060 5.674008 4.438922 2.366275 1.826360 12 H 4.157121 1.826360 3.110892 3.240438 4.684426 13 H 3.026247 4.137986 2.397555 4.045587 3.034493 14 H 2.864474 3.852202 3.127669 2.843482 3.462134 15 H 2.816745 3.149479 2.843492 3.127668 2.765366 16 H 3.350886 3.447207 4.045605 2.397559 3.830512 11 12 13 14 15 11 H 0.000000 12 H 4.871709 0.000000 13 H 3.447204 3.830513 0.000000 14 H 3.149504 2.765368 1.815124 0.000000 15 H 3.852199 3.462094 4.275031 4.162106 0.000000 16 H 4.137984 3.034463 5.081134 4.275023 1.815124 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772068 0.737484 0.233880 2 6 0 -1.366826 -0.413457 -0.390202 3 6 0 -0.698352 -1.459235 0.243946 4 6 0 0.698348 1.459235 -0.243931 5 6 0 1.366826 0.413452 0.390202 6 6 0 1.772071 -0.737479 -0.233896 7 1 0 -2.477535 1.345268 -0.317272 8 1 0 -1.493747 -0.475278 -1.464895 9 1 0 1.493749 0.475260 1.464896 10 1 0 1.706724 -0.951937 -1.291080 11 1 0 2.477539 -1.345268 0.317250 12 1 0 -1.706717 0.951956 1.291062 13 1 0 -0.747534 -2.413387 -0.266908 14 1 0 -0.506571 -1.539369 1.305576 15 1 0 0.506560 1.539376 -1.305559 16 1 0 0.747534 2.413384 0.266929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6621379 2.8991478 2.0460487 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9094886636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.558177414 A.U. after 12 cycles Convg = 0.6517D-08 -V/T = 2.0033 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016375531 -0.001432865 0.017737275 2 6 0.004409490 0.020523560 -0.024978754 3 6 -0.015729908 -0.016038040 -0.004353380 4 6 0.015730852 0.016035204 0.004354882 5 6 -0.004410629 -0.020523108 0.024976551 6 6 0.016376119 0.001435197 -0.017736322 7 1 -0.005811822 0.010239174 0.008471968 8 1 0.008990707 0.002061831 -0.006532981 9 1 -0.008990744 -0.002061778 0.006533019 10 1 0.006993189 0.005915439 0.008231220 11 1 0.005811458 -0.010239317 -0.008471955 12 1 -0.006992604 -0.005915759 -0.008231709 13 1 -0.007357492 0.008826286 0.004667909 14 1 0.003988019 -0.008309561 0.009501552 15 1 -0.003988709 0.008309920 -0.009501201 16 1 0.007357606 -0.008826182 -0.004668075 ------------------------------------------------------------------- Cartesian Forces: Max 0.024978754 RMS 0.011165054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030883231 RMS 0.007426829 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.14432 -0.00108 0.00597 0.00697 0.01241 Eigenvalues --- 0.01370 0.01374 0.01552 0.01751 0.01975 Eigenvalues --- 0.01996 0.02097 0.02122 0.02339 0.02347 Eigenvalues --- 0.02544 0.04158 0.06165 0.06858 0.07136 Eigenvalues --- 0.07348 0.07441 0.07515 0.07800 0.10966 Eigenvalues --- 0.14334 0.14407 0.23099 0.34868 0.34936 Eigenvalues --- 0.35134 0.35182 0.35483 0.35693 0.35707 Eigenvalues --- 0.35707 0.35787 0.35883 0.42069 0.44240 Eigenvalues --- 0.50301 0.578871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14341 -0.00084 0.00494 0.14344 -0.00002 R6 R7 R8 R9 R10 1 0.00000 0.00088 -0.00495 -0.14344 0.00494 R11 R12 R13 R14 R15 1 -0.00088 0.14340 0.00002 -0.00494 0.00084 R16 A1 A2 A3 A4 1 0.00000 0.12954 -0.03547 -0.03707 0.02514 A5 A6 A7 A8 A9 1 0.01439 -0.03987 0.25984 -0.11994 0.01784 A10 A11 A12 A13 A14 1 -0.06819 -0.01378 0.02528 -0.25984 0.01377 A15 A16 A17 A18 A19 1 0.06819 -0.01784 0.11994 -0.02528 -0.02514 A20 A21 A22 A23 A24 1 0.03987 -0.01439 0.03547 -0.12955 0.03708 A25 A26 A27 A28 A29 1 -0.26302 0.06170 0.02390 0.26302 -0.02391 A30 D1 D2 D3 D4 1 -0.06170 -0.15783 -0.15139 0.04005 0.04650 D5 D6 D7 D8 D9 1 -0.16142 -0.14957 0.04129 -0.16494 -0.15309 D10 D11 D12 D13 D14 1 0.03776 -0.10104 -0.05085 0.02049 0.02049 D15 D16 D17 D18 D19 1 0.07068 0.14202 -0.05085 -0.00066 0.07067 D20 D21 D22 D23 D24 1 -0.16143 -0.16495 0.04129 0.03776 -0.14957 D25 D26 D27 D28 D29 1 -0.15310 0.04006 -0.15783 0.04650 -0.15139 D30 D31 D32 D33 D34 1 -0.18291 -0.17646 -0.14326 -0.06774 0.00704 D35 D36 D37 D38 D39 1 0.00704 0.08256 0.15735 -0.06774 0.00778 D40 D41 D42 1 0.08257 -0.18290 -0.17646 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03547 -0.14341 0.00000 -0.14432 2 R2 0.00106 -0.00084 -0.03644 -0.00108 3 R3 0.00049 0.00494 0.00000 0.00597 4 R4 -0.03684 0.14344 0.00000 0.00697 5 R5 -0.00054 -0.00002 0.00897 0.01241 6 R6 0.63307 0.00000 0.00000 0.01370 7 R7 -0.00248 0.00088 0.00000 0.01374 8 R8 -0.00211 -0.00495 0.01060 0.01552 9 R9 -0.03684 -0.14344 0.00415 0.01751 10 R10 -0.00211 0.00494 0.00834 0.01975 11 R11 -0.00248 -0.00088 0.00000 0.01996 12 R12 0.03547 0.14340 0.00000 0.02097 13 R13 -0.00054 0.00002 -0.00352 0.02122 14 R14 0.00049 -0.00494 0.00171 0.02339 15 R15 0.00106 0.00084 0.00000 0.02347 16 R16 -0.65838 0.00000 0.00000 0.02544 17 A1 -0.00638 0.12954 -0.00062 0.04158 18 A2 -0.00021 -0.03547 -0.00644 0.06165 19 A3 -0.01035 -0.03707 0.00000 0.06858 20 A4 0.00900 0.02514 -0.02095 0.07136 21 A5 -0.00581 0.01439 -0.01699 0.07348 22 A6 -0.00362 -0.03987 0.01198 0.07441 23 A7 -0.08991 0.25984 0.00000 0.07515 24 A8 0.01069 -0.11994 0.00000 0.07800 25 A9 0.00576 0.01784 0.00000 0.10966 26 A10 0.02509 -0.06819 -0.00163 0.14334 27 A11 -0.00439 -0.01378 0.00000 0.14407 28 A12 0.01204 0.02528 0.03230 0.23099 29 A13 -0.08991 -0.25984 0.00000 0.34868 30 A14 -0.00439 0.01377 0.00141 0.34936 31 A15 0.02509 0.06819 0.00000 0.35134 32 A16 0.00576 -0.01784 0.00381 0.35182 33 A17 0.01069 0.11994 0.00000 0.35483 34 A18 0.01204 -0.02528 -0.01302 0.35693 35 A19 0.00900 -0.02514 0.00113 0.35707 36 A20 -0.00362 0.03987 -0.00001 0.35707 37 A21 -0.00581 -0.01439 0.00000 0.35787 38 A22 -0.00021 0.03547 -0.02249 0.35883 39 A23 -0.00638 -0.12955 0.00000 0.42069 40 A24 -0.01035 0.03708 0.02057 0.44240 41 A25 0.07233 -0.26302 0.01249 0.50301 42 A26 -0.01369 0.06170 0.00000 0.57887 43 A27 0.00001 0.02390 0.000001000.00000 44 A28 0.07233 0.26302 0.000001000.00000 45 A29 0.00001 -0.02391 0.000001000.00000 46 A30 -0.01369 -0.06170 0.000001000.00000 47 D1 0.04911 -0.15783 0.000001000.00000 48 D2 0.05452 -0.15139 0.000001000.00000 49 D3 -0.01284 0.04005 0.000001000.00000 50 D4 -0.00744 0.04650 0.000001000.00000 51 D5 0.08808 -0.16142 0.000001000.00000 52 D6 0.06912 -0.14957 0.000001000.00000 53 D7 -0.00583 0.04129 0.000001000.00000 54 D8 0.08255 -0.16494 0.000001000.00000 55 D9 0.06359 -0.15309 0.000001000.00000 56 D10 -0.01136 0.03776 0.000001000.00000 57 D11 0.00000 -0.10104 0.000001000.00000 58 D12 0.03827 -0.05085 0.000001000.00000 59 D13 0.09156 0.02049 0.000001000.00000 60 D14 -0.09155 0.02049 0.000001000.00000 61 D15 -0.05329 0.07068 0.000001000.00000 62 D16 0.00000 0.14202 0.000001000.00000 63 D17 -0.03826 -0.05085 0.000001000.00000 64 D18 0.00000 -0.00066 0.000001000.00000 65 D19 0.05329 0.07067 0.000001000.00000 66 D20 -0.08808 -0.16143 0.000001000.00000 67 D21 -0.08255 -0.16495 0.000001000.00000 68 D22 0.00583 0.04129 0.000001000.00000 69 D23 0.01135 0.03776 0.000001000.00000 70 D24 -0.06912 -0.14957 0.000001000.00000 71 D25 -0.06360 -0.15310 0.000001000.00000 72 D26 0.01285 0.04006 0.000001000.00000 73 D27 -0.04911 -0.15783 0.000001000.00000 74 D28 0.00744 0.04650 0.000001000.00000 75 D29 -0.05451 -0.15139 0.000001000.00000 76 D30 0.07249 -0.18291 0.000001000.00000 77 D31 0.07790 -0.17646 0.000001000.00000 78 D32 0.00000 -0.14326 0.000001000.00000 79 D33 0.04168 -0.06774 0.000001000.00000 80 D34 0.09069 0.00704 0.000001000.00000 81 D35 -0.09069 0.00704 0.000001000.00000 82 D36 -0.04900 0.08256 0.000001000.00000 83 D37 0.00000 0.15735 0.000001000.00000 84 D38 -0.04169 -0.06774 0.000001000.00000 85 D39 0.00000 0.00778 0.000001000.00000 86 D40 0.04900 0.08257 0.000001000.00000 87 D41 -0.07249 -0.18290 0.000001000.00000 88 D42 -0.07790 -0.17646 0.000001000.00000 RFO step: Lambda0=1.226703461D-11 Lambda=-4.75039609D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.04743885 RMS(Int)= 0.00192796 Iteration 2 RMS(Cart)= 0.00288685 RMS(Int)= 0.00026549 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00026549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58993 0.01427 0.00000 0.00852 0.00821 2.59814 R2 2.04480 -0.00438 0.00000 -0.00507 -0.00507 2.03973 R3 2.04222 -0.00828 0.00000 -0.00593 -0.00593 2.03629 R4 2.63388 -0.00624 0.00000 -0.00850 -0.00892 2.62497 R5 2.04832 -0.00698 0.00000 -0.00422 -0.00422 2.04410 R6 6.18326 -0.00756 0.00000 -0.04344 -0.04279 6.14048 R7 2.04736 -0.00511 0.00000 -0.00574 -0.00574 2.04163 R8 2.04428 -0.00875 0.00000 -0.00631 -0.00631 2.03797 R9 2.63388 -0.00624 0.00000 -0.00850 -0.00892 2.62497 R10 2.04428 -0.00875 0.00000 -0.00631 -0.00631 2.03797 R11 2.04737 -0.00511 0.00000 -0.00574 -0.00574 2.04163 R12 2.58993 0.01427 0.00000 0.00852 0.00821 2.59814 R13 2.04832 -0.00698 0.00000 -0.00422 -0.00422 2.04410 R14 2.04222 -0.00828 0.00000 -0.00593 -0.00593 2.03629 R15 2.04480 -0.00438 0.00000 -0.00507 -0.00507 2.03973 R16 7.30795 -0.03088 0.00000 -0.21702 -0.21705 7.09090 A1 2.01810 0.00762 0.00000 0.01263 0.01323 2.03132 A2 2.20710 -0.00910 0.00000 -0.02202 -0.02221 2.18489 A3 2.01111 0.00284 0.00000 0.00975 0.00949 2.02060 A4 2.17090 0.01542 0.00000 0.01163 0.01118 2.18207 A5 2.05415 -0.00761 0.00000 -0.00820 -0.00809 2.04606 A6 2.05383 -0.00807 0.00000 -0.00569 -0.00564 2.04819 A7 1.00942 -0.00777 0.00000 -0.01392 -0.01418 0.99524 A8 2.00919 0.00919 0.00000 0.02059 0.02066 2.02985 A9 2.19828 -0.00943 0.00000 -0.02439 -0.02455 2.17372 A10 2.39586 0.00350 0.00000 0.01179 0.01173 2.40759 A11 1.70795 -0.00532 0.00000 -0.01793 -0.01796 1.68999 A12 1.98837 0.00269 0.00000 0.00827 0.00834 1.99671 A13 1.00942 -0.00777 0.00000 -0.01392 -0.01418 0.99524 A14 1.70795 -0.00532 0.00000 -0.01792 -0.01796 1.68999 A15 2.39586 0.00350 0.00000 0.01179 0.01173 2.40759 A16 2.19828 -0.00943 0.00000 -0.02439 -0.02455 2.17372 A17 2.00919 0.00919 0.00000 0.02059 0.02066 2.02985 A18 1.98837 0.00269 0.00000 0.00828 0.00834 1.99671 A19 2.17090 0.01542 0.00000 0.01164 0.01118 2.18207 A20 2.05383 -0.00807 0.00000 -0.00569 -0.00564 2.04819 A21 2.05415 -0.00761 0.00000 -0.00820 -0.00809 2.04606 A22 2.20710 -0.00910 0.00000 -0.02202 -0.02221 2.18489 A23 2.01809 0.00763 0.00000 0.01263 0.01323 2.03132 A24 2.01111 0.00284 0.00000 0.00975 0.00949 2.02060 A25 0.86800 -0.00538 0.00000 0.00995 0.00927 0.87727 A26 2.41904 -0.00091 0.00000 -0.00336 -0.00330 2.41574 A27 1.70984 -0.00277 0.00000 -0.01606 -0.01590 1.69394 A28 0.86800 -0.00538 0.00000 0.00995 0.00927 0.87727 A29 1.70984 -0.00277 0.00000 -0.01606 -0.01590 1.69394 A30 2.41905 -0.00091 0.00000 -0.00336 -0.00330 2.41575 D1 -2.89522 -0.00845 0.00000 -0.04535 -0.04573 -2.94095 D2 0.34850 -0.00485 0.00000 -0.01836 -0.01857 0.32993 D3 -0.09531 -0.00271 0.00000 -0.04147 -0.04141 -0.13672 D4 -3.13478 0.00088 0.00000 -0.01447 -0.01424 3.13416 D5 -1.19825 0.01046 0.00000 0.05751 0.05738 -1.14087 D6 2.78854 0.01076 0.00000 0.05327 0.05333 2.84187 D7 0.11307 0.00333 0.00000 0.03850 0.03869 0.15175 D8 1.84124 0.00690 0.00000 0.03038 0.03006 1.87130 D9 -0.45516 0.00720 0.00000 0.02614 0.02600 -0.42915 D10 -3.13063 -0.00024 0.00000 0.01137 0.01136 -3.11927 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 -0.91052 -0.00542 0.00000 -0.01310 -0.01291 -0.92342 D13 1.51258 -0.00439 0.00000 -0.01125 -0.01116 1.50142 D14 -1.51256 0.00439 0.00000 0.01125 0.01115 -1.50140 D15 0.71851 -0.00104 0.00000 -0.00185 -0.00175 0.71676 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 0.91054 0.00542 0.00000 0.01310 0.01290 0.92344 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -0.71849 0.00104 0.00000 0.00185 0.00175 -0.71674 D20 1.19827 -0.01046 0.00000 -0.05751 -0.05738 1.14088 D21 -1.84122 -0.00690 0.00000 -0.03038 -0.03006 -1.87128 D22 -0.11306 -0.00333 0.00000 -0.03850 -0.03869 -0.15175 D23 3.13064 0.00024 0.00000 -0.01137 -0.01137 3.11927 D24 -2.78853 -0.01076 0.00000 -0.05327 -0.05333 -2.84186 D25 0.45516 -0.00720 0.00000 -0.02614 -0.02600 0.42916 D26 0.09531 0.00271 0.00000 0.04147 0.04141 0.13672 D27 2.89522 0.00845 0.00000 0.04535 0.04573 2.94095 D28 3.13479 -0.00089 0.00000 0.01447 0.01424 -3.13416 D29 -0.34849 0.00485 0.00000 0.01835 0.01856 -0.32993 D30 1.06397 -0.00256 0.00000 -0.03059 -0.03123 1.03275 D31 -1.97550 0.00103 0.00000 -0.00359 -0.00406 -1.97956 D32 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D33 0.83955 0.00713 0.00000 0.02092 0.02084 0.86040 D34 -1.67465 0.00797 0.00000 0.03816 0.03778 -1.63686 D35 1.67467 -0.00797 0.00000 -0.03816 -0.03778 1.63689 D36 -0.62739 -0.00084 0.00000 -0.01724 -0.01694 -0.64432 D37 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D38 -0.83952 -0.00713 0.00000 -0.02092 -0.02085 -0.86037 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 0.62741 0.00084 0.00000 0.01724 0.01694 0.64434 D41 -1.06396 0.00256 0.00000 0.03059 0.03123 -1.03274 D42 1.97551 -0.00103 0.00000 0.00359 0.00406 1.97957 Item Value Threshold Converged? Maximum Force 0.030883 0.000450 NO RMS Force 0.007427 0.000300 NO Maximum Displacement 0.139056 0.001800 NO RMS Displacement 0.049805 0.001200 NO Predicted change in Energy=-1.557958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.681417 -0.680125 0.479872 2 6 0 0.783044 -1.136558 -0.455478 3 6 0 0.320525 -0.403368 -1.540850 4 6 0 -0.320516 0.403377 1.540844 5 6 0 -0.783045 1.136558 0.455472 6 6 0 -1.681426 0.680117 -0.479866 7 1 0 2.091765 -1.418893 1.151360 8 1 0 0.317014 -2.094526 -0.267940 9 1 0 -0.317019 2.094526 0.267924 10 1 0 -2.222583 -0.249709 -0.419033 11 1 0 -2.091778 1.418879 -1.151358 12 1 0 2.222574 0.249701 0.419052 13 1 0 -0.145311 -0.967304 -2.335959 14 1 0 0.714051 0.553626 -1.844735 15 1 0 -0.714034 -0.553619 1.844735 16 1 0 0.145321 0.967319 2.335949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374877 0.000000 3 C 2.451925 1.389073 0.000000 4 C 2.511449 2.752189 3.249401 0.000000 5 C 3.061782 2.906806 2.752188 1.389072 0.000000 6 C 3.752342 3.061783 2.511461 2.451924 1.374876 7 H 1.079379 2.091505 3.378842 3.048190 3.908852 8 H 2.102701 1.081691 2.116678 3.149232 3.489034 9 H 3.425983 3.489033 3.149222 2.116677 1.081691 10 H 4.029206 3.133946 2.783789 2.808113 2.181459 11 H 4.615596 3.908850 3.048196 3.378841 2.091504 12 H 1.077556 2.181459 2.808114 2.783764 3.133941 13 H 3.368726 2.103972 1.080382 4.115710 3.553172 14 H 2.803879 2.188954 1.078447 3.543310 2.805719 15 H 2.759899 2.805716 3.543314 1.078447 2.188953 16 H 2.918679 3.553175 4.115707 1.080382 2.103972 6 7 8 9 10 6 C 0.000000 7 H 4.615594 0.000000 8 H 3.425977 2.370788 0.000000 9 H 2.102701 4.350495 4.270516 0.000000 10 H 1.077556 4.737797 3.142567 3.098148 0.000000 11 H 1.079379 5.554951 4.350485 2.370786 1.826908 12 H 4.029209 1.826908 3.098148 3.142571 4.550958 13 H 2.918685 4.167713 2.400224 4.022995 2.916266 14 H 2.759923 3.842591 3.107512 2.810837 3.361814 15 H 2.803877 3.016948 2.810846 3.107511 2.737285 16 H 3.368725 3.299379 4.023010 2.400225 3.831194 11 12 13 14 15 11 H 0.000000 12 H 4.737805 0.000000 13 H 3.299376 3.831196 0.000000 14 H 3.016971 2.737287 1.814672 0.000000 15 H 3.842590 3.361780 4.239432 4.108237 0.000000 16 H 4.167712 2.916239 5.064973 4.239423 1.814672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715023 0.723182 0.236040 2 6 0 -1.331388 -0.448670 -0.372132 3 6 0 -0.631580 -1.476355 0.247267 4 6 0 0.631577 1.476355 -0.247254 5 6 0 1.331389 0.448665 0.372132 6 6 0 1.715026 -0.723178 -0.236054 7 1 0 -2.412952 1.340359 -0.308980 8 1 0 -1.486425 -0.526000 -1.439858 9 1 0 1.486428 0.525985 1.439859 10 1 0 1.625831 -0.934428 -1.288928 11 1 0 2.412955 -1.340360 0.308960 12 1 0 -1.625826 0.934445 1.288912 13 1 0 -0.648821 -2.435120 -0.250425 14 1 0 -0.428644 -1.527105 1.305231 15 1 0 0.428634 1.527113 -1.305217 16 1 0 0.648820 2.435117 0.250444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167403 3.0990935 2.1258062 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2756143828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.573497634 A.U. after 11 cycles Convg = 0.2115D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022002650 0.001623221 0.011976548 2 6 0.007578043 0.012491678 -0.020588249 3 6 -0.014178578 -0.010234956 -0.000818399 4 6 0.014179547 0.010232511 0.000819696 5 6 -0.007578814 -0.012491220 0.020586372 6 6 0.022002808 -0.001621315 -0.011975837 7 1 -0.005061779 0.008460687 0.007396109 8 1 0.007675946 0.000537799 -0.005545883 9 1 -0.007675963 -0.000537751 0.005545931 10 1 0.003850061 0.004814350 0.007102924 11 1 0.005061542 -0.008460752 -0.007396011 12 1 -0.003849512 -0.004814640 -0.007103462 13 1 -0.006422780 0.006757850 0.003826737 14 1 0.004227765 -0.006508284 0.006191062 15 1 -0.004228464 0.006508632 -0.006190725 16 1 0.006422827 -0.006757810 -0.003826815 ------------------------------------------------------------------- Cartesian Forces: Max 0.022002808 RMS 0.009363916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029152312 RMS 0.005908294 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.14437 0.00284 0.00596 0.00697 0.01230 Eigenvalues --- 0.01369 0.01374 0.01533 0.01749 0.01996 Eigenvalues --- 0.02017 0.02097 0.02120 0.02346 0.02379 Eigenvalues --- 0.02541 0.04249 0.06165 0.06860 0.07153 Eigenvalues --- 0.07393 0.07471 0.07517 0.07798 0.10960 Eigenvalues --- 0.14308 0.14386 0.23482 0.34868 0.34936 Eigenvalues --- 0.35134 0.35186 0.35483 0.35707 0.35707 Eigenvalues --- 0.35708 0.35787 0.35890 0.42068 0.44229 Eigenvalues --- 0.50338 0.578871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14342 -0.00083 0.00494 0.14346 -0.00002 R6 R7 R8 R9 R10 1 0.00000 0.00088 -0.00495 -0.14346 0.00495 R11 R12 R13 R14 R15 1 -0.00088 0.14341 0.00002 -0.00494 0.00083 R16 A1 A2 A3 A4 1 0.00001 0.12734 -0.03512 -0.03551 0.02075 A5 A6 A7 A8 A9 1 0.01659 -0.03769 0.26178 -0.12111 0.02044 A10 A11 A12 A13 A14 1 -0.06979 -0.01208 0.02552 -0.26177 0.01207 A15 A16 A17 A18 A19 1 0.06980 -0.02044 0.12111 -0.02552 -0.02075 A20 A21 A22 A23 A24 1 0.03769 -0.01659 0.03512 -0.12734 0.03551 A25 A26 A27 A28 A29 1 -0.26484 0.06495 0.02106 0.26484 -0.02107 A30 D1 D2 D3 D4 1 -0.06495 -0.15801 -0.15198 0.03811 0.04414 D5 D6 D7 D8 D9 1 -0.16108 -0.15125 0.03898 -0.16346 -0.15364 D10 D11 D12 D13 D14 1 0.03660 -0.10728 -0.05224 0.01811 0.01812 D15 D16 D17 D18 D19 1 0.07316 0.14351 -0.05224 0.00280 0.07315 D20 D21 D22 D23 D24 1 -0.16108 -0.16347 0.03898 0.03660 -0.15125 D25 D26 D27 D28 D29 1 -0.15364 0.03811 -0.15801 0.04414 -0.15198 D30 D31 D32 D33 D34 1 -0.17980 -0.17378 -0.14164 -0.06596 0.00699 D35 D36 D37 D38 D39 1 0.00699 0.08267 0.15562 -0.06596 0.00973 D40 D41 D42 1 0.08268 -0.17980 -0.17377 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03526 -0.14342 0.00000 -0.14437 2 R2 0.00102 -0.00083 -0.03346 0.00284 3 R3 0.00045 0.00494 0.00000 0.00596 4 R4 -0.03670 0.14346 0.00000 0.00697 5 R5 -0.00057 -0.00002 0.00826 0.01230 6 R6 0.63412 0.00000 0.00000 0.01369 7 R7 -0.00253 0.00088 0.00000 0.01374 8 R8 -0.00216 -0.00495 0.00880 0.01533 9 R9 -0.03670 -0.14346 0.00325 0.01749 10 R10 -0.00216 0.00495 0.00000 0.01996 11 R11 -0.00253 -0.00088 0.00868 0.02017 12 R12 0.03526 0.14341 0.00000 0.02097 13 R13 -0.00057 0.00002 -0.00323 0.02120 14 R14 0.00045 -0.00494 0.00000 0.02346 15 R15 0.00102 0.00083 0.00432 0.02379 16 R16 -0.66244 0.00001 0.00000 0.02541 17 A1 -0.00403 0.12734 -0.00136 0.04249 18 A2 -0.00152 -0.03512 -0.00506 0.06165 19 A3 -0.01116 -0.03551 0.00000 0.06860 20 A4 0.00749 0.02075 0.01421 0.07153 21 A5 -0.00415 0.01659 -0.01146 0.07393 22 A6 -0.00389 -0.03769 0.01477 0.07471 23 A7 -0.08714 0.26178 0.00000 0.07517 24 A8 0.00980 -0.12111 0.00000 0.07798 25 A9 0.00435 0.02044 0.00000 0.10960 26 A10 0.02355 -0.06979 -0.00113 0.14308 27 A11 -0.00496 -0.01208 0.00000 0.14386 28 A12 0.01290 0.02552 0.02228 0.23482 29 A13 -0.08714 -0.26177 0.00000 0.34868 30 A14 -0.00496 0.01207 0.00097 0.34936 31 A15 0.02355 0.06980 0.00000 0.35134 32 A16 0.00435 -0.02044 0.00234 0.35186 33 A17 0.00980 0.12111 0.00000 0.35483 34 A18 0.01290 -0.02552 0.00247 0.35707 35 A19 0.00749 -0.02075 0.00010 0.35707 36 A20 -0.00389 0.03769 -0.00781 0.35708 37 A21 -0.00415 -0.01659 0.00000 0.35787 38 A22 -0.00152 0.03512 -0.01618 0.35890 39 A23 -0.00403 -0.12734 0.00000 0.42068 40 A24 -0.01116 0.03551 0.01415 0.44229 41 A25 0.07183 -0.26484 0.00892 0.50338 42 A26 -0.01369 0.06495 0.00000 0.57887 43 A27 0.00013 0.02106 0.000001000.00000 44 A28 0.07183 0.26484 0.000001000.00000 45 A29 0.00013 -0.02107 0.000001000.00000 46 A30 -0.01369 -0.06495 0.000001000.00000 47 D1 0.04803 -0.15801 0.000001000.00000 48 D2 0.05357 -0.15198 0.000001000.00000 49 D3 -0.01305 0.03811 0.000001000.00000 50 D4 -0.00751 0.04414 0.000001000.00000 51 D5 0.08517 -0.16108 0.000001000.00000 52 D6 0.06845 -0.15125 0.000001000.00000 53 D7 -0.00456 0.03898 0.000001000.00000 54 D8 0.07961 -0.16346 0.000001000.00000 55 D9 0.06289 -0.15364 0.000001000.00000 56 D10 -0.01013 0.03660 0.000001000.00000 57 D11 0.00000 -0.10728 0.000001000.00000 58 D12 0.03865 -0.05224 0.000001000.00000 59 D13 0.09073 0.01811 0.000001000.00000 60 D14 -0.09073 0.01812 0.000001000.00000 61 D15 -0.05208 0.07316 0.000001000.00000 62 D16 0.00000 0.14351 0.000001000.00000 63 D17 -0.03864 -0.05224 0.000001000.00000 64 D18 0.00000 0.00280 0.000001000.00000 65 D19 0.05209 0.07315 0.000001000.00000 66 D20 -0.08517 -0.16108 0.000001000.00000 67 D21 -0.07961 -0.16347 0.000001000.00000 68 D22 0.00456 0.03898 0.000001000.00000 69 D23 0.01012 0.03660 0.000001000.00000 70 D24 -0.06845 -0.15125 0.000001000.00000 71 D25 -0.06289 -0.15364 0.000001000.00000 72 D26 0.01305 0.03811 0.000001000.00000 73 D27 -0.04803 -0.15801 0.000001000.00000 74 D28 0.00751 0.04414 0.000001000.00000 75 D29 -0.05357 -0.15198 0.000001000.00000 76 D30 0.06935 -0.17980 0.000001000.00000 77 D31 0.07489 -0.17378 0.000001000.00000 78 D32 0.00000 -0.14164 0.000001000.00000 79 D33 0.04191 -0.06596 0.000001000.00000 80 D34 0.09041 0.00699 0.000001000.00000 81 D35 -0.09041 0.00699 0.000001000.00000 82 D36 -0.04850 0.08267 0.000001000.00000 83 D37 0.00000 0.15562 0.000001000.00000 84 D38 -0.04191 -0.06596 0.000001000.00000 85 D39 0.00000 0.00973 0.000001000.00000 86 D40 0.04850 0.08268 0.000001000.00000 87 D41 -0.06935 -0.17980 0.000001000.00000 88 D42 -0.07489 -0.17377 0.000001000.00000 RFO step: Lambda0=1.111043202D-11 Lambda=-3.94821709D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.04340892 RMS(Int)= 0.00159704 Iteration 2 RMS(Cart)= 0.00232570 RMS(Int)= 0.00019345 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00019344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59814 0.00996 0.00000 0.00648 0.00627 2.60441 R2 2.03973 -0.00311 0.00000 -0.00349 -0.00349 2.03624 R3 2.03629 -0.00569 0.00000 -0.00392 -0.00392 2.03236 R4 2.62497 -0.00419 0.00000 -0.00570 -0.00594 2.61903 R5 2.04410 -0.00474 0.00000 -0.00304 -0.00304 2.04106 R6 6.14048 -0.00566 0.00000 -0.03313 -0.03266 6.10782 R7 2.04163 -0.00357 0.00000 -0.00385 -0.00385 2.03777 R8 2.03797 -0.00598 0.00000 -0.00408 -0.00408 2.03389 R9 2.62497 -0.00419 0.00000 -0.00570 -0.00593 2.61903 R10 2.03797 -0.00598 0.00000 -0.00408 -0.00408 2.03389 R11 2.04163 -0.00357 0.00000 -0.00385 -0.00385 2.03777 R12 2.59814 0.00995 0.00000 0.00648 0.00627 2.60441 R13 2.04410 -0.00474 0.00000 -0.00304 -0.00304 2.04106 R14 2.03629 -0.00569 0.00000 -0.00392 -0.00392 2.03236 R15 2.03973 -0.00311 0.00000 -0.00349 -0.00349 2.03624 R16 7.09090 -0.02915 0.00000 -0.21397 -0.21405 6.87685 A1 2.03132 0.00577 0.00000 0.01087 0.01134 2.04266 A2 2.18489 -0.00704 0.00000 -0.01888 -0.01907 2.16583 A3 2.02060 0.00217 0.00000 0.00601 0.00581 2.02642 A4 2.18207 0.00945 0.00000 0.00100 0.00061 2.18269 A5 2.04606 -0.00480 0.00000 -0.00318 -0.00317 2.04290 A6 2.04819 -0.00500 0.00000 -0.00116 -0.00120 2.04699 A7 0.99524 -0.00578 0.00000 -0.00949 -0.00955 0.98569 A8 2.02985 0.00696 0.00000 0.01677 0.01674 2.04659 A9 2.17372 -0.00733 0.00000 -0.02044 -0.02049 2.15323 A10 2.40759 0.00268 0.00000 0.01131 0.01124 2.41883 A11 1.68999 -0.00409 0.00000 -0.01359 -0.01362 1.67636 A12 1.99671 0.00206 0.00000 0.00499 0.00506 2.00177 A13 0.99524 -0.00578 0.00000 -0.00949 -0.00955 0.98569 A14 1.68999 -0.00409 0.00000 -0.01359 -0.01362 1.67637 A15 2.40759 0.00268 0.00000 0.01131 0.01124 2.41882 A16 2.17372 -0.00732 0.00000 -0.02044 -0.02049 2.15323 A17 2.02985 0.00696 0.00000 0.01677 0.01674 2.04659 A18 1.99671 0.00206 0.00000 0.00499 0.00506 2.00177 A19 2.18207 0.00945 0.00000 0.00100 0.00061 2.18269 A20 2.04819 -0.00500 0.00000 -0.00116 -0.00120 2.04699 A21 2.04606 -0.00480 0.00000 -0.00318 -0.00317 2.04290 A22 2.18489 -0.00704 0.00000 -0.01888 -0.01907 2.16583 A23 2.03132 0.00577 0.00000 0.01087 0.01134 2.04266 A24 2.02060 0.00217 0.00000 0.00601 0.00581 2.02642 A25 0.87727 -0.00333 0.00000 0.01449 0.01404 0.89130 A26 2.41574 -0.00059 0.00000 -0.00229 -0.00235 2.41339 A27 1.69394 -0.00244 0.00000 -0.01282 -0.01262 1.68132 A28 0.87727 -0.00333 0.00000 0.01449 0.01404 0.89130 A29 1.69394 -0.00244 0.00000 -0.01282 -0.01262 1.68132 A30 2.41575 -0.00059 0.00000 -0.00229 -0.00235 2.41340 D1 -2.94095 -0.00767 0.00000 -0.04615 -0.04635 -2.98730 D2 0.32993 -0.00400 0.00000 -0.01469 -0.01481 0.31512 D3 -0.13672 -0.00385 0.00000 -0.05151 -0.05141 -0.18813 D4 3.13416 -0.00018 0.00000 -0.02006 -0.01987 3.11429 D5 -1.14087 0.00910 0.00000 0.05936 0.05927 -1.08160 D6 2.84187 0.00936 0.00000 0.05382 0.05381 2.89568 D7 0.15175 0.00416 0.00000 0.04831 0.04844 0.20019 D8 1.87130 0.00544 0.00000 0.02774 0.02753 1.89882 D9 -0.42915 0.00570 0.00000 0.02219 0.02207 -0.40708 D10 -3.11927 0.00050 0.00000 0.01669 0.01669 -3.10257 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 -0.92342 -0.00416 0.00000 -0.01228 -0.01220 -0.93562 D13 1.50142 -0.00343 0.00000 -0.01021 -0.01021 1.49121 D14 -1.50140 0.00343 0.00000 0.01021 0.01021 -1.49119 D15 0.71676 -0.00073 0.00000 -0.00207 -0.00199 0.71477 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 0.92344 0.00416 0.00000 0.01228 0.01219 0.93564 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.71674 0.00073 0.00000 0.00207 0.00199 -0.71475 D20 1.14088 -0.00910 0.00000 -0.05937 -0.05927 1.08161 D21 -1.87128 -0.00544 0.00000 -0.02774 -0.02753 -1.89881 D22 -0.15175 -0.00416 0.00000 -0.04831 -0.04844 -0.20019 D23 3.11927 -0.00050 0.00000 -0.01669 -0.01670 3.10258 D24 -2.84186 -0.00936 0.00000 -0.05382 -0.05381 -2.89567 D25 0.42916 -0.00570 0.00000 -0.02219 -0.02207 0.40709 D26 0.13672 0.00385 0.00000 0.05151 0.05141 0.18813 D27 2.94095 0.00767 0.00000 0.04615 0.04635 2.98730 D28 -3.13416 0.00018 0.00000 0.02006 0.01987 -3.11429 D29 -0.32993 0.00400 0.00000 0.01469 0.01481 -0.31512 D30 1.03275 -0.00330 0.00000 -0.03460 -0.03509 0.99766 D31 -1.97956 0.00037 0.00000 -0.00315 -0.00355 -1.98311 D32 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D33 0.86040 0.00569 0.00000 0.02197 0.02194 0.88234 D34 -1.63686 0.00675 0.00000 0.03837 0.03812 -1.59874 D35 1.63689 -0.00675 0.00000 -0.03837 -0.03812 1.59877 D36 -0.64432 -0.00106 0.00000 -0.01640 -0.01618 -0.66050 D37 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D38 -0.86037 -0.00569 0.00000 -0.02197 -0.02194 -0.88231 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 0.64434 0.00106 0.00000 0.01640 0.01618 0.66052 D41 -1.03274 0.00330 0.00000 0.03460 0.03509 -0.99765 D42 1.97957 -0.00037 0.00000 0.00314 0.00354 1.98311 Item Value Threshold Converged? Maximum Force 0.029152 0.000450 NO RMS Force 0.005908 0.000300 NO Maximum Displacement 0.127698 0.001800 NO RMS Displacement 0.045386 0.001200 NO Predicted change in Energy=-1.300251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.624518 -0.652942 0.495293 2 6 0 0.756529 -1.127126 -0.464483 3 6 0 0.283028 -0.394445 -1.541415 4 6 0 -0.283021 0.394452 1.541411 5 6 0 -0.756530 1.127126 0.464478 6 6 0 -1.624525 0.652935 -0.495289 7 1 0 2.024192 -1.371208 1.192020 8 1 0 0.304256 -2.091286 -0.284419 9 1 0 -0.304260 2.091285 0.284405 10 1 0 -2.155019 -0.279605 -0.420446 11 1 0 -2.024203 1.371194 -1.192020 12 1 0 2.155014 0.279598 0.420462 13 1 0 -0.196984 -0.940705 -2.337663 14 1 0 0.686092 0.560664 -1.830721 15 1 0 -0.686078 -0.560658 1.830723 16 1 0 0.196991 0.940719 2.337655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378196 0.000000 3 C 2.452467 1.385931 0.000000 4 C 2.414560 2.723871 3.232117 0.000000 5 C 2.973042 2.869489 2.723869 1.385931 0.000000 6 C 3.639072 2.973042 2.414569 2.452466 1.378195 7 H 1.077531 2.100131 3.384876 2.926236 3.808333 8 H 2.102349 1.080083 2.111814 3.139656 3.470488 9 H 3.360869 3.470486 3.139646 2.111814 1.080083 10 H 3.906771 3.032712 2.685858 2.794211 2.172039 11 H 4.500813 3.808331 2.926239 3.384876 2.100131 12 H 1.075480 2.172040 2.794212 2.685839 3.032710 13 H 3.380283 2.110152 1.078343 4.103323 3.527182 14 H 2.786364 2.172603 1.076286 3.512560 2.769471 15 H 2.670345 2.769472 3.512565 1.076286 2.172603 16 H 2.823453 3.527186 4.103321 1.078343 2.110152 6 7 8 9 10 6 C 0.000000 7 H 4.500811 0.000000 8 H 3.360864 2.378354 0.000000 9 H 2.102349 4.270165 4.264710 0.000000 10 H 1.075480 4.610581 3.057569 3.089214 0.000000 11 H 1.077531 5.440029 4.270156 2.378354 1.826903 12 H 3.906775 1.826903 3.089215 3.057573 4.426762 13 H 2.823457 4.192567 2.406426 4.009952 2.818985 14 H 2.670363 3.828787 3.093491 2.792374 3.281286 15 H 2.786363 2.900086 2.792385 3.093491 2.702692 16 H 3.380282 3.161669 4.009967 2.406427 3.824692 11 12 13 14 15 11 H 0.000000 12 H 4.610589 0.000000 13 H 3.161663 3.824694 0.000000 14 H 2.900103 2.702694 1.814090 0.000000 15 H 3.828787 3.281260 4.214154 4.067725 0.000000 16 H 4.192567 2.818965 5.055054 4.214145 1.814090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654659 0.717729 0.240156 2 6 0 -1.306108 -0.474465 -0.357011 3 6 0 -0.580796 -1.487106 0.250678 4 6 0 0.580794 1.487107 -0.250667 5 6 0 1.306108 0.474461 0.357012 6 6 0 1.654661 -0.717726 -0.240168 7 1 0 -2.341948 1.351412 -0.295711 8 1 0 -1.489486 -0.564644 -1.417586 9 1 0 1.489488 0.564631 1.417587 10 1 0 1.544632 -0.920630 -1.290587 11 1 0 2.341949 -1.351415 0.295694 12 1 0 -1.544630 0.920644 1.290573 13 1 0 -0.574875 -2.450079 -0.234578 14 1 0 -0.371576 -1.514158 1.306086 15 1 0 0.371570 1.514166 -1.306074 16 1 0 0.574876 2.450077 0.234595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5784644 3.2944753 2.2008267 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4714842460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.586277037 A.U. after 11 cycles Convg = 0.2157D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024729290 0.003264235 0.007916972 2 6 0.009858332 0.006824013 -0.016852227 3 6 -0.012926707 -0.005968862 0.001567213 4 6 0.012927383 0.005967078 -0.001566517 5 6 -0.009858829 -0.006823762 0.016851209 6 6 0.024729351 -0.003262779 -0.007916471 7 1 -0.004192176 0.006983899 0.006215098 8 1 0.006561839 -0.000357989 -0.004715025 9 1 -0.006561856 0.000358031 0.004715061 10 1 0.001444704 0.004131829 0.006070367 11 1 0.004192023 -0.006983883 -0.006214986 12 1 -0.001444244 -0.004132099 -0.006070871 13 1 -0.005449160 0.005127988 0.003126113 14 1 0.004283812 -0.005253783 0.003673059 15 1 -0.004284425 0.005254096 -0.003672826 16 1 0.005449240 -0.005128012 -0.003126168 ------------------------------------------------------------------- Cartesian Forces: Max 0.024729351 RMS 0.008340158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026049047 RMS 0.004733129 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.14438 0.00584 0.00596 0.00697 0.01213 Eigenvalues --- 0.01367 0.01373 0.01535 0.01748 0.01996 Eigenvalues --- 0.02073 0.02097 0.02121 0.02343 0.02433 Eigenvalues --- 0.02537 0.04361 0.06166 0.06861 0.07178 Eigenvalues --- 0.07412 0.07503 0.07518 0.07793 0.10946 Eigenvalues --- 0.14263 0.14348 0.23719 0.34868 0.34936 Eigenvalues --- 0.35133 0.35189 0.35483 0.35707 0.35708 Eigenvalues --- 0.35714 0.35787 0.35893 0.42066 0.44229 Eigenvalues --- 0.50342 0.578861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14342 -0.00082 0.00494 0.14347 -0.00003 R6 R7 R8 R9 R10 1 0.00000 0.00088 -0.00496 -0.14348 0.00496 R11 R12 R13 R14 R15 1 -0.00088 0.14341 0.00003 -0.00494 0.00082 R16 A1 A2 A3 A4 1 0.00001 0.12524 -0.03367 -0.03369 0.01649 A5 A6 A7 A8 A9 1 0.01877 -0.03558 0.26336 -0.12244 0.02193 A10 A11 A12 A13 A14 1 -0.07142 -0.01020 0.02562 -0.26336 0.01019 A15 A16 A17 A18 A19 1 0.07143 -0.02193 0.12244 -0.02562 -0.01649 A20 A21 A22 A23 A24 1 0.03558 -0.01877 0.03367 -0.12524 0.03370 A25 A26 A27 A28 A29 1 -0.26613 0.06829 0.01776 0.26613 -0.01777 A30 D1 D2 D3 D4 1 -0.06829 -0.15824 -0.15259 0.03625 0.04191 D5 D6 D7 D8 D9 1 -0.16142 -0.15298 0.03678 -0.16254 -0.15410 D10 D11 D12 D13 D14 1 0.03565 -0.11236 -0.05347 0.01628 0.01628 D15 D16 D17 D18 D19 1 0.07518 0.14492 -0.05347 0.00542 0.07517 D20 D21 D22 D23 D24 1 -0.16143 -0.16255 0.03678 0.03565 -0.15298 D25 D26 D27 D28 D29 1 -0.15411 0.03625 -0.15824 0.04191 -0.15259 D30 D31 D32 D33 D34 1 -0.17708 -0.17142 -0.13897 -0.06400 0.00738 D35 D36 D37 D38 D39 1 0.00738 0.08235 0.15373 -0.06400 0.01098 D40 D41 D42 1 0.08236 -0.17707 -0.17142 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03470 -0.14342 0.00000 -0.14438 2 R2 0.00109 -0.00082 -0.02954 0.00584 3 R3 0.00052 0.00494 0.00004 0.00596 4 R4 -0.03610 0.14347 0.00000 0.00697 5 R5 -0.00053 -0.00003 0.00597 0.01213 6 R6 0.63643 0.00000 0.00000 0.01367 7 R7 -0.00246 0.00088 0.00000 0.01373 8 R8 -0.00208 -0.00496 0.00782 0.01535 9 R9 -0.03610 -0.14348 0.00242 0.01748 10 R10 -0.00208 0.00496 0.00000 0.01996 11 R11 -0.00246 -0.00088 0.00847 0.02073 12 R12 0.03470 0.14341 0.00000 0.02097 13 R13 -0.00053 0.00003 0.00396 0.02121 14 R14 0.00052 -0.00494 0.00000 0.02343 15 R15 0.00109 0.00082 0.00690 0.02433 16 R16 -0.66446 0.00001 0.00000 0.02537 17 A1 -0.00217 0.12524 -0.00239 0.04361 18 A2 -0.00282 -0.03367 -0.00393 0.06166 19 A3 -0.01211 -0.03369 0.00000 0.06861 20 A4 0.00556 0.01649 0.00945 0.07178 21 A5 -0.00206 0.01877 -0.00703 0.07412 22 A6 -0.00416 -0.03558 0.01412 0.07503 23 A7 -0.08419 0.26336 0.00000 0.07518 24 A8 0.00857 -0.12244 0.00000 0.07793 25 A9 0.00397 0.02193 0.00000 0.10946 26 A10 0.02211 -0.07142 0.00075 0.14263 27 A11 -0.00535 -0.01020 0.00000 0.14348 28 A12 0.01358 0.02562 0.01484 0.23719 29 A13 -0.08419 -0.26336 0.00000 0.34868 30 A14 -0.00535 0.01019 -0.00063 0.34936 31 A15 0.02211 0.07143 0.00000 0.35133 32 A16 0.00397 -0.02193 0.00144 0.35189 33 A17 0.00857 0.12244 0.00000 0.35483 34 A18 0.01357 -0.02562 0.00032 0.35707 35 A19 0.00556 -0.01649 0.00000 0.35708 36 A20 -0.00416 0.03558 -0.00513 0.35714 37 A21 -0.00206 -0.01877 0.00000 0.35787 38 A22 -0.00283 0.03367 -0.01127 0.35893 39 A23 -0.00217 -0.12524 0.00000 0.42066 40 A24 -0.01211 0.03370 0.00935 0.44229 41 A25 0.07174 -0.26613 0.00613 0.50342 42 A26 -0.01395 0.06829 0.00000 0.57886 43 A27 0.00066 0.01776 0.000001000.00000 44 A28 0.07174 0.26613 0.000001000.00000 45 A29 0.00066 -0.01777 0.000001000.00000 46 A30 -0.01395 -0.06829 0.000001000.00000 47 D1 0.04799 -0.15824 0.000001000.00000 48 D2 0.05340 -0.15259 0.000001000.00000 49 D3 -0.01306 0.03625 0.000001000.00000 50 D4 -0.00765 0.04191 0.000001000.00000 51 D5 0.08219 -0.16142 0.000001000.00000 52 D6 0.06730 -0.15298 0.000001000.00000 53 D7 -0.00372 0.03678 0.000001000.00000 54 D8 0.07695 -0.16254 0.000001000.00000 55 D9 0.06206 -0.15410 0.000001000.00000 56 D10 -0.00897 0.03565 0.000001000.00000 57 D11 0.00000 -0.11236 0.000001000.00000 58 D12 0.03897 -0.05347 0.000001000.00000 59 D13 0.09015 0.01628 0.000001000.00000 60 D14 -0.09015 0.01628 0.000001000.00000 61 D15 -0.05117 0.07518 0.000001000.00000 62 D16 0.00000 0.14492 0.000001000.00000 63 D17 -0.03897 -0.05347 0.000001000.00000 64 D18 0.00000 0.00542 0.000001000.00000 65 D19 0.05117 0.07517 0.000001000.00000 66 D20 -0.08219 -0.16143 0.000001000.00000 67 D21 -0.07695 -0.16255 0.000001000.00000 68 D22 0.00372 0.03678 0.000001000.00000 69 D23 0.00896 0.03565 0.000001000.00000 70 D24 -0.06730 -0.15298 0.000001000.00000 71 D25 -0.06206 -0.15411 0.000001000.00000 72 D26 0.01306 0.03625 0.000001000.00000 73 D27 -0.04799 -0.15824 0.000001000.00000 74 D28 0.00765 0.04191 0.000001000.00000 75 D29 -0.05340 -0.15259 0.000001000.00000 76 D30 0.06715 -0.17708 0.000001000.00000 77 D31 0.07256 -0.17142 0.000001000.00000 78 D32 0.00000 -0.13897 0.000001000.00000 79 D33 0.04192 -0.06400 0.000001000.00000 80 D34 0.09009 0.00738 0.000001000.00000 81 D35 -0.09009 0.00738 0.000001000.00000 82 D36 -0.04817 0.08235 0.000001000.00000 83 D37 0.00000 0.15373 0.000001000.00000 84 D38 -0.04192 -0.06400 0.000001000.00000 85 D39 0.00000 0.01098 0.000001000.00000 86 D40 0.04817 0.08236 0.000001000.00000 87 D41 -0.06715 -0.17707 0.000001000.00000 88 D42 -0.07256 -0.17142 0.000001000.00000 RFO step: Lambda0=7.228342924D-12 Lambda=-3.23924053D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.04000243 RMS(Int)= 0.00056861 Iteration 2 RMS(Cart)= 0.00059264 RMS(Int)= 0.00014587 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00014587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60441 0.00655 0.00000 0.00442 0.00434 2.60875 R2 2.03624 -0.00219 0.00000 -0.00234 -0.00234 2.03390 R3 2.03236 -0.00387 0.00000 -0.00255 -0.00255 2.02981 R4 2.61903 -0.00267 0.00000 -0.00311 -0.00319 2.61584 R5 2.04106 -0.00321 0.00000 -0.00239 -0.00239 2.03867 R6 6.10782 -0.00407 0.00000 -0.02589 -0.02561 6.08221 R7 2.03777 -0.00248 0.00000 -0.00256 -0.00256 2.03521 R8 2.03389 -0.00405 0.00000 -0.00263 -0.00263 2.03125 R9 2.61903 -0.00267 0.00000 -0.00311 -0.00319 2.61584 R10 2.03389 -0.00405 0.00000 -0.00263 -0.00263 2.03125 R11 2.03777 -0.00248 0.00000 -0.00256 -0.00256 2.03521 R12 2.60441 0.00655 0.00000 0.00442 0.00434 2.60875 R13 2.04106 -0.00321 0.00000 -0.00239 -0.00239 2.03867 R14 2.03236 -0.00387 0.00000 -0.00255 -0.00255 2.02981 R15 2.03624 -0.00219 0.00000 -0.00234 -0.00234 2.03390 R16 6.87685 -0.02605 0.00000 -0.20197 -0.20210 6.67475 A1 2.04266 0.00427 0.00000 0.00973 0.01003 2.05269 A2 2.16583 -0.00535 0.00000 -0.01690 -0.01713 2.14870 A3 2.02642 0.00155 0.00000 0.00234 0.00220 2.02861 A4 2.18269 0.00517 0.00000 -0.00749 -0.00777 2.17492 A5 2.04290 -0.00275 0.00000 0.00081 0.00070 2.04360 A6 2.04699 -0.00285 0.00000 0.00194 0.00178 2.04877 A7 0.98569 -0.00394 0.00000 -0.00336 -0.00328 0.98242 A8 2.04659 0.00506 0.00000 0.01315 0.01303 2.05963 A9 2.15323 -0.00557 0.00000 -0.01782 -0.01781 2.13542 A10 2.41883 0.00200 0.00000 0.01060 0.01049 2.42932 A11 1.67636 -0.00307 0.00000 -0.01037 -0.01038 1.66598 A12 2.00177 0.00155 0.00000 0.00260 0.00267 2.00444 A13 0.98569 -0.00394 0.00000 -0.00336 -0.00328 0.98241 A14 1.67637 -0.00307 0.00000 -0.01037 -0.01038 1.66599 A15 2.41882 0.00200 0.00000 0.01060 0.01049 2.42931 A16 2.15323 -0.00557 0.00000 -0.01782 -0.01781 2.13542 A17 2.04659 0.00506 0.00000 0.01315 0.01303 2.05963 A18 2.00177 0.00155 0.00000 0.00260 0.00267 2.00444 A19 2.18269 0.00517 0.00000 -0.00749 -0.00777 2.17492 A20 2.04699 -0.00285 0.00000 0.00194 0.00178 2.04877 A21 2.04290 -0.00275 0.00000 0.00081 0.00070 2.04360 A22 2.16583 -0.00535 0.00000 -0.01690 -0.01713 2.14870 A23 2.04266 0.00427 0.00000 0.00973 0.01003 2.05269 A24 2.02642 0.00155 0.00000 0.00234 0.00220 2.02861 A25 0.89130 -0.00164 0.00000 0.01921 0.01899 0.91029 A26 2.41339 -0.00034 0.00000 -0.00051 -0.00068 2.41271 A27 1.68132 -0.00202 0.00000 -0.00992 -0.00966 1.67166 A28 0.89130 -0.00164 0.00000 0.01922 0.01899 0.91029 A29 1.68132 -0.00202 0.00000 -0.00992 -0.00966 1.67166 A30 2.41340 -0.00034 0.00000 -0.00051 -0.00068 2.41271 D1 -2.98730 -0.00666 0.00000 -0.04630 -0.04634 -3.03364 D2 0.31512 -0.00307 0.00000 -0.01093 -0.01095 0.30417 D3 -0.18813 -0.00463 0.00000 -0.06203 -0.06192 -0.25005 D4 3.11429 -0.00104 0.00000 -0.02667 -0.02653 3.08776 D5 -1.08160 0.00783 0.00000 0.06096 0.06088 -1.02072 D6 2.89568 0.00796 0.00000 0.05415 0.05408 2.94976 D7 0.20019 0.00471 0.00000 0.05835 0.05840 0.25859 D8 1.89882 0.00424 0.00000 0.02543 0.02530 1.92413 D9 -0.40708 0.00437 0.00000 0.01862 0.01850 -0.38858 D10 -3.10257 0.00112 0.00000 0.02281 0.02283 -3.07975 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 -0.93562 -0.00327 0.00000 -0.01338 -0.01338 -0.94900 D13 1.49121 -0.00276 0.00000 -0.01154 -0.01161 1.47960 D14 -1.49119 0.00276 0.00000 0.01154 0.01161 -1.47958 D15 0.71477 -0.00051 0.00000 -0.00184 -0.00176 0.71301 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 0.93564 0.00327 0.00000 0.01338 0.01337 0.94901 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.71475 0.00051 0.00000 0.00184 0.00176 -0.71299 D20 1.08161 -0.00783 0.00000 -0.06096 -0.06088 1.02073 D21 -1.89881 -0.00424 0.00000 -0.02543 -0.02530 -1.92412 D22 -0.20019 -0.00471 0.00000 -0.05835 -0.05841 -0.25859 D23 3.10258 -0.00112 0.00000 -0.02281 -0.02283 3.07975 D24 -2.89567 -0.00796 0.00000 -0.05415 -0.05408 -2.94976 D25 0.40709 -0.00437 0.00000 -0.01862 -0.01850 0.38859 D26 0.18813 0.00463 0.00000 0.06203 0.06191 0.25005 D27 2.98730 0.00666 0.00000 0.04630 0.04634 3.03364 D28 -3.11429 0.00104 0.00000 0.02667 0.02653 -3.08776 D29 -0.31512 0.00307 0.00000 0.01093 0.01095 -0.30417 D30 0.99766 -0.00360 0.00000 -0.03885 -0.03924 0.95842 D31 -1.98311 -0.00002 0.00000 -0.00349 -0.00385 -1.98696 D32 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D33 0.88234 0.00463 0.00000 0.02398 0.02397 0.90630 D34 -1.59874 0.00575 0.00000 0.03917 0.03903 -1.55972 D35 1.59877 -0.00575 0.00000 -0.03917 -0.03903 1.55974 D36 -0.66050 -0.00111 0.00000 -0.01518 -0.01506 -0.67556 D37 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D38 -0.88231 -0.00463 0.00000 -0.02399 -0.02397 -0.90629 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 0.66052 0.00111 0.00000 0.01518 0.01506 0.67558 D41 -0.99765 0.00360 0.00000 0.03885 0.03924 -0.95841 D42 1.98311 0.00002 0.00000 0.00348 0.00385 1.98696 Item Value Threshold Converged? Maximum Force 0.026049 0.000450 NO RMS Force 0.004733 0.000300 NO Maximum Displacement 0.117664 0.001800 NO RMS Displacement 0.040275 0.001200 NO Predicted change in Energy=-1.085055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570675 -0.628894 0.506403 2 6 0 0.736260 -1.124850 -0.475195 3 6 0 0.251502 -0.387334 -1.541595 4 6 0 -0.251497 0.387341 1.541592 5 6 0 -0.736261 1.124851 0.475190 6 6 0 -1.570680 0.628888 -0.506400 7 1 0 1.961929 -1.325681 1.227389 8 1 0 0.297995 -2.095502 -0.303131 9 1 0 -0.297998 2.095502 0.303119 10 1 0 -2.095430 -0.303801 -0.414289 11 1 0 -1.961938 1.325668 -1.227390 12 1 0 2.095427 0.303794 0.414301 13 1 0 -0.241101 -0.916305 -2.339990 14 1 0 0.667601 0.564026 -1.819393 15 1 0 -0.667591 -0.564020 1.819396 16 1 0 0.241106 0.916318 2.339983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380491 0.000000 3 C 2.448033 1.384243 0.000000 4 C 2.329090 2.707364 3.218567 0.000000 5 C 2.898025 2.851790 2.707361 1.384243 0.000000 6 C 3.532124 2.898024 2.329096 2.448032 1.380491 7 H 1.076296 2.107461 3.387230 2.816455 3.721711 8 H 2.103806 1.078818 2.110401 3.141569 3.470755 9 H 3.309924 3.470754 3.141560 2.110402 1.078818 10 H 3.793901 2.948949 2.604974 2.775471 2.163229 11 H 4.393826 3.721708 2.816455 3.387231 2.107461 12 H 1.074130 2.163230 2.775473 2.604960 2.948949 13 H 3.386309 2.115699 1.076987 4.094665 3.512370 14 H 2.765489 2.159603 1.074894 3.488865 2.747811 15 H 2.595765 2.747814 3.488870 1.074894 2.159604 16 H 2.741797 3.512374 4.094663 1.076987 2.115699 6 7 8 9 10 6 C 0.000000 7 H 4.393824 0.000000 8 H 3.309919 2.388262 0.000000 9 H 2.103806 4.203099 4.276361 0.000000 10 H 1.074130 4.494609 2.991827 3.082546 0.000000 11 H 1.076296 5.334072 4.203089 2.388263 1.825958 12 H 3.793906 1.825958 3.082547 2.991833 4.314976 13 H 2.741798 4.212733 2.414523 4.007523 2.742631 14 H 2.595778 3.811714 3.083626 2.789777 3.218972 15 H 2.765489 2.800888 2.789788 3.083627 2.663792 16 H 3.386308 3.037376 4.007536 2.414523 3.812362 11 12 13 14 15 11 H 0.000000 12 H 4.494618 0.000000 13 H 3.037368 3.812364 0.000000 14 H 2.800900 2.663794 1.813323 0.000000 15 H 3.811714 3.218953 4.196009 4.036832 0.000000 16 H 4.212733 2.742616 5.049076 4.196000 1.813323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588618 0.731471 0.245388 2 6 0 -1.297058 -0.482759 -0.343164 3 6 0 -0.556680 -1.488415 0.254017 4 6 0 0.556679 1.488416 -0.254008 5 6 0 1.297058 0.482755 0.343165 6 6 0 1.588619 -0.731469 -0.245397 7 1 0 -2.258011 1.391746 -0.278409 8 1 0 -1.511392 -0.582562 -1.395756 9 1 0 1.511394 0.582551 1.395757 10 1 0 1.459525 -0.920922 -1.294777 11 1 0 2.258011 -1.391749 0.278393 12 1 0 -1.459526 0.920933 1.294766 13 1 0 -0.543037 -2.455657 -0.219436 14 1 0 -0.344700 -1.498321 1.307754 15 1 0 0.344696 1.498329 -1.307745 16 1 0 0.543040 2.455655 0.219451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5512339 3.4716559 2.2664309 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3999850146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.596917168 A.U. after 11 cycles Convg = 0.2294D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024651007 0.003919632 0.005335220 2 6 0.010494904 0.003489632 -0.013456488 3 6 -0.011506283 -0.003014163 0.003052815 4 6 0.011506626 0.003012970 -0.003052446 5 6 -0.010495144 -0.003489491 0.013456027 6 6 0.024651049 -0.003918643 -0.005335004 7 1 -0.003203558 0.005659617 0.004963518 8 1 0.005512954 -0.000824557 -0.003949513 9 1 -0.005512971 0.000824589 0.003949541 10 1 -0.000320493 0.003649412 0.005054680 11 1 0.003203467 -0.005659541 -0.004963373 12 1 0.000320844 -0.003649634 -0.005055123 13 1 -0.004484568 0.003845295 0.002485457 14 1 0.004117598 -0.004302680 0.001782310 15 1 -0.004118098 0.004302945 -0.001782139 16 1 0.004484681 -0.003845383 -0.002485480 ------------------------------------------------------------------- Cartesian Forces: Max 0.024651049 RMS 0.007466553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022147511 RMS 0.003792655 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.14433 0.00596 0.00697 0.00878 0.01222 Eigenvalues --- 0.01364 0.01373 0.01532 0.01746 0.01996 Eigenvalues --- 0.02097 0.02114 0.02136 0.02340 0.02530 Eigenvalues --- 0.02563 0.04412 0.06168 0.06861 0.07187 Eigenvalues --- 0.07420 0.07517 0.07528 0.07785 0.10919 Eigenvalues --- 0.14190 0.14288 0.23755 0.34867 0.34936 Eigenvalues --- 0.35133 0.35190 0.35482 0.35707 0.35708 Eigenvalues --- 0.35713 0.35787 0.35893 0.42061 0.44191 Eigenvalues --- 0.50360 0.578851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14341 -0.00082 0.00494 0.14347 -0.00003 R6 R7 R8 R9 R10 1 0.00000 0.00087 -0.00496 -0.14348 0.00496 R11 R12 R13 R14 R15 1 -0.00087 0.14340 0.00003 -0.00494 0.00082 R16 A1 A2 A3 A4 1 0.00001 0.12349 -0.03101 -0.03161 0.01255 A5 A6 A7 A8 A9 1 0.02081 -0.03364 0.26493 -0.12383 0.02214 A10 A11 A12 A13 A14 1 -0.07310 -0.00803 0.02541 -0.26492 0.00802 A15 A16 A17 A18 A19 1 0.07310 -0.02214 0.12383 -0.02541 -0.01255 A20 A21 A22 A23 A24 1 0.03364 -0.02081 0.03101 -0.12349 0.03162 A25 A26 A27 A28 A29 1 -0.26726 0.07161 0.01406 0.26727 -0.01407 A30 D1 D2 D3 D4 1 -0.07161 -0.15857 -0.15320 0.03452 0.03989 D5 D6 D7 D8 D9 1 -0.16207 -0.15466 0.03466 -0.16186 -0.15445 D10 D11 D12 D13 D14 1 0.03487 -0.11627 -0.05453 0.01494 0.01494 D15 D16 D17 D18 D19 1 0.07668 0.14615 -0.05454 0.00720 0.07667 D20 D21 D22 D23 D24 1 -0.16207 -0.16186 0.03466 0.03487 -0.15466 D25 D26 D27 D28 D29 1 -0.15445 0.03452 -0.15856 0.03989 -0.15319 D30 D31 D32 D33 D34 1 -0.17454 -0.16917 -0.13560 -0.06208 0.00812 D35 D36 D37 D38 D39 1 0.00812 0.08164 0.15185 -0.06208 0.01145 D40 D41 D42 1 0.08165 -0.17453 -0.16916 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03387 -0.14341 0.00000 -0.14433 2 R2 0.00121 -0.00082 0.00000 0.00596 3 R3 0.00066 0.00494 0.00000 0.00697 4 R4 -0.03513 0.14347 -0.02352 0.00878 5 R5 -0.00044 -0.00003 0.00737 0.01222 6 R6 0.63973 0.00000 0.00000 0.01364 7 R7 -0.00234 0.00087 0.00000 0.01373 8 R8 -0.00194 -0.00496 0.00714 0.01532 9 R9 -0.03513 -0.14348 0.00174 0.01746 10 R10 -0.00194 0.00496 0.00000 0.01996 11 R11 -0.00234 -0.00087 0.00000 0.02097 12 R12 0.03387 0.14340 0.00214 0.02114 13 R13 -0.00044 0.00003 0.00811 0.02136 14 R14 0.00066 -0.00494 0.00000 0.02340 15 R15 0.00121 0.00082 0.00000 0.02530 16 R16 -0.66483 0.00001 -0.01023 0.02563 17 A1 -0.00077 0.12349 -0.00298 0.04412 18 A2 -0.00427 -0.03101 -0.00316 0.06168 19 A3 -0.01315 -0.03161 0.00000 0.06861 20 A4 0.00366 0.01255 0.00685 0.07187 21 A5 0.00027 0.02081 -0.00641 0.07420 22 A6 -0.00467 -0.03364 0.00000 0.07517 23 A7 -0.08140 0.26493 0.01036 0.07528 24 A8 0.00715 -0.12383 0.00000 0.07785 25 A9 0.00445 0.02214 0.00000 0.10919 26 A10 0.02080 -0.07310 0.00049 0.14190 27 A11 -0.00563 -0.00803 0.00000 0.14288 28 A12 0.01420 0.02541 0.00953 0.23755 29 A13 -0.08140 -0.26492 0.00000 0.34867 30 A14 -0.00563 0.00802 -0.00040 0.34936 31 A15 0.02080 0.07310 0.00000 0.35133 32 A16 0.00445 -0.02214 0.00088 0.35190 33 A17 0.00715 0.12383 0.00000 0.35482 34 A18 0.01420 -0.02541 0.00050 0.35707 35 A19 0.00366 -0.01255 0.00000 0.35708 36 A20 -0.00467 0.03364 -0.00324 0.35713 37 A21 0.00026 -0.02081 0.00000 0.35787 38 A22 -0.00427 0.03101 -0.00757 0.35893 39 A23 -0.00077 -0.12349 0.00000 0.42061 40 A24 -0.01315 0.03162 0.00601 0.44191 41 A25 0.07206 -0.26726 0.00431 0.50360 42 A26 -0.01438 0.07161 0.00000 0.57885 43 A27 0.00147 0.01406 0.000001000.00000 44 A28 0.07206 0.26727 0.000001000.00000 45 A29 0.00147 -0.01407 0.000001000.00000 46 A30 -0.01438 -0.07161 0.000001000.00000 47 D1 0.04882 -0.15857 0.000001000.00000 48 D2 0.05387 -0.15320 0.000001000.00000 49 D3 -0.01287 0.03452 0.000001000.00000 50 D4 -0.00782 0.03989 0.000001000.00000 51 D5 0.07897 -0.16207 0.000001000.00000 52 D6 0.06580 -0.15466 0.000001000.00000 53 D7 -0.00343 0.03466 0.000001000.00000 54 D8 0.07441 -0.16186 0.000001000.00000 55 D9 0.06124 -0.15445 0.000001000.00000 56 D10 -0.00799 0.03487 0.000001000.00000 57 D11 0.00000 -0.11627 0.000001000.00000 58 D12 0.03919 -0.05453 0.000001000.00000 59 D13 0.08977 0.01494 0.000001000.00000 60 D14 -0.08977 0.01494 0.000001000.00000 61 D15 -0.05058 0.07668 0.000001000.00000 62 D16 0.00000 0.14615 0.000001000.00000 63 D17 -0.03918 -0.05454 0.000001000.00000 64 D18 0.00000 0.00720 0.000001000.00000 65 D19 0.05058 0.07667 0.000001000.00000 66 D20 -0.07897 -0.16207 0.000001000.00000 67 D21 -0.07441 -0.16186 0.000001000.00000 68 D22 0.00343 0.03466 0.000001000.00000 69 D23 0.00799 0.03487 0.000001000.00000 70 D24 -0.06580 -0.15466 0.000001000.00000 71 D25 -0.06124 -0.15445 0.000001000.00000 72 D26 0.01288 0.03452 0.000001000.00000 73 D27 -0.04882 -0.15856 0.000001000.00000 74 D28 0.00782 0.03989 0.000001000.00000 75 D29 -0.05387 -0.15319 0.000001000.00000 76 D30 0.06557 -0.17454 0.000001000.00000 77 D31 0.07062 -0.16917 0.000001000.00000 78 D32 0.00000 -0.13560 0.000001000.00000 79 D33 0.04170 -0.06208 0.000001000.00000 80 D34 0.08978 0.00812 0.000001000.00000 81 D35 -0.08979 0.00812 0.000001000.00000 82 D36 -0.04808 0.08164 0.000001000.00000 83 D37 0.00000 0.15185 0.000001000.00000 84 D38 -0.04171 -0.06208 0.000001000.00000 85 D39 0.00000 0.01145 0.000001000.00000 86 D40 0.04808 0.08165 0.000001000.00000 87 D41 -0.06557 -0.17453 0.000001000.00000 88 D42 -0.07062 -0.16916 0.000001000.00000 RFO step: Lambda0=2.265479471D-12 Lambda=-2.53727142D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.03644041 RMS(Int)= 0.00056123 Iteration 2 RMS(Cart)= 0.00066165 RMS(Int)= 0.00013711 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00013711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60875 0.00434 0.00000 0.00342 0.00341 2.61216 R2 2.03390 -0.00150 0.00000 -0.00147 -0.00147 2.03243 R3 2.02981 -0.00258 0.00000 -0.00145 -0.00145 2.02836 R4 2.61584 -0.00150 0.00000 -0.00117 -0.00116 2.61468 R5 2.03867 -0.00213 0.00000 -0.00193 -0.00193 2.03674 R6 6.08221 -0.00310 0.00000 -0.02605 -0.02590 6.05631 R7 2.03521 -0.00168 0.00000 -0.00164 -0.00164 2.03357 R8 2.03125 -0.00267 0.00000 -0.00155 -0.00155 2.02970 R9 2.61584 -0.00150 0.00000 -0.00117 -0.00116 2.61468 R10 2.03125 -0.00267 0.00000 -0.00155 -0.00155 2.02970 R11 2.03521 -0.00168 0.00000 -0.00164 -0.00164 2.03357 R12 2.60875 0.00434 0.00000 0.00342 0.00341 2.61216 R13 2.03867 -0.00213 0.00000 -0.00193 -0.00193 2.03674 R14 2.02981 -0.00258 0.00000 -0.00145 -0.00145 2.02836 R15 2.03390 -0.00150 0.00000 -0.00147 -0.00147 2.03243 R16 6.67475 -0.02215 0.00000 -0.19162 -0.19177 6.48297 A1 2.05269 0.00317 0.00000 0.00932 0.00945 2.06214 A2 2.14870 -0.00401 0.00000 -0.01599 -0.01631 2.13239 A3 2.02861 0.00093 0.00000 -0.00167 -0.00180 2.02682 A4 2.17492 0.00234 0.00000 -0.01326 -0.01347 2.16145 A5 2.04360 -0.00138 0.00000 0.00338 0.00318 2.04678 A6 2.04877 -0.00147 0.00000 0.00366 0.00342 2.05219 A7 0.98242 -0.00257 0.00000 0.00019 0.00035 0.98277 A8 2.05963 0.00361 0.00000 0.01058 0.01042 2.07004 A9 2.13542 -0.00413 0.00000 -0.01587 -0.01586 2.11956 A10 2.42932 0.00142 0.00000 0.00860 0.00849 2.43780 A11 1.66598 -0.00211 0.00000 -0.00497 -0.00496 1.66102 A12 2.00444 0.00107 0.00000 0.00010 0.00013 2.00457 A13 0.98241 -0.00257 0.00000 0.00019 0.00035 0.98276 A14 1.66599 -0.00211 0.00000 -0.00497 -0.00496 1.66102 A15 2.42931 0.00142 0.00000 0.00860 0.00849 2.43780 A16 2.13542 -0.00413 0.00000 -0.01587 -0.01586 2.11956 A17 2.05963 0.00361 0.00000 0.01058 0.01042 2.07004 A18 2.00444 0.00107 0.00000 0.00010 0.00013 2.00457 A19 2.17492 0.00234 0.00000 -0.01326 -0.01347 2.16145 A20 2.04877 -0.00147 0.00000 0.00366 0.00342 2.05219 A21 2.04360 -0.00138 0.00000 0.00338 0.00318 2.04678 A22 2.14870 -0.00401 0.00000 -0.01599 -0.01631 2.13239 A23 2.05269 0.00317 0.00000 0.00932 0.00946 2.06215 A24 2.02861 0.00093 0.00000 -0.00167 -0.00180 2.02682 A25 0.91029 -0.00059 0.00000 0.02094 0.02085 0.93114 A26 2.41271 -0.00015 0.00000 0.00114 0.00091 2.41362 A27 1.67166 -0.00143 0.00000 -0.00452 -0.00420 1.66746 A28 0.91029 -0.00059 0.00000 0.02094 0.02085 0.93114 A29 1.67166 -0.00143 0.00000 -0.00452 -0.00420 1.66746 A30 2.41271 -0.00015 0.00000 0.00114 0.00091 2.41362 D1 -3.03364 -0.00546 0.00000 -0.04372 -0.04367 -3.07731 D2 0.30417 -0.00220 0.00000 -0.00626 -0.00622 0.29795 D3 -0.25005 -0.00487 0.00000 -0.07084 -0.07071 -0.32075 D4 3.08776 -0.00162 0.00000 -0.03337 -0.03325 3.05451 D5 -1.02072 0.00647 0.00000 0.05945 0.05938 -0.96134 D6 2.94976 0.00654 0.00000 0.05346 0.05337 3.00313 D7 0.25859 0.00479 0.00000 0.06634 0.06634 0.32494 D8 1.92413 0.00322 0.00000 0.02185 0.02179 1.94592 D9 -0.38858 0.00329 0.00000 0.01586 0.01577 -0.37281 D10 -3.07975 0.00153 0.00000 0.02874 0.02875 -3.05100 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.94900 -0.00266 0.00000 -0.01625 -0.01629 -0.96529 D13 1.47960 -0.00225 0.00000 -0.01261 -0.01270 1.46689 D14 -1.47958 0.00225 0.00000 0.01260 0.01270 -1.46688 D15 0.71301 -0.00042 0.00000 -0.00365 -0.00359 0.70942 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 0.94901 0.00266 0.00000 0.01625 0.01629 0.96530 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.71299 0.00042 0.00000 0.00364 0.00358 -0.70941 D20 1.02073 -0.00647 0.00000 -0.05945 -0.05938 0.96134 D21 -1.92412 -0.00322 0.00000 -0.02185 -0.02179 -1.94591 D22 -0.25859 -0.00479 0.00000 -0.06634 -0.06634 -0.32494 D23 3.07975 -0.00153 0.00000 -0.02874 -0.02875 3.05100 D24 -2.94976 -0.00654 0.00000 -0.05346 -0.05337 -3.00312 D25 0.38859 -0.00329 0.00000 -0.01586 -0.01578 0.37281 D26 0.25005 0.00487 0.00000 0.07084 0.07071 0.32075 D27 3.03364 0.00546 0.00000 0.04372 0.04367 3.07731 D28 -3.08776 0.00162 0.00000 0.03337 0.03325 -3.05451 D29 -0.30417 0.00220 0.00000 0.00626 0.00622 -0.29795 D30 0.95842 -0.00344 0.00000 -0.04010 -0.04042 0.91799 D31 -1.98696 -0.00018 0.00000 -0.00264 -0.00297 -1.98993 D32 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D33 0.90630 0.00385 0.00000 0.02760 0.02757 0.93387 D34 -1.55972 0.00480 0.00000 0.03810 0.03803 -1.52169 D35 1.55974 -0.00480 0.00000 -0.03810 -0.03803 1.52170 D36 -0.67556 -0.00095 0.00000 -0.01050 -0.01046 -0.68602 D37 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D38 -0.90629 -0.00385 0.00000 -0.02760 -0.02757 -0.93386 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.67558 0.00095 0.00000 0.01050 0.01046 0.68604 D41 -0.95841 0.00344 0.00000 0.04010 0.04042 -0.91799 D42 1.98696 0.00018 0.00000 0.00264 0.00297 1.98993 Item Value Threshold Converged? Maximum Force 0.022148 0.000450 NO RMS Force 0.003793 0.000300 NO Maximum Displacement 0.108545 0.001800 NO RMS Displacement 0.036423 0.001200 NO Predicted change in Energy=-8.860620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519637 -0.606261 0.515243 2 6 0 0.720547 -1.125615 -0.485989 3 6 0 0.224249 -0.379898 -1.540513 4 6 0 -0.224245 0.379903 1.540510 5 6 0 -0.720548 1.125615 0.485984 6 6 0 -1.519641 0.606255 -0.515241 7 1 0 1.904491 -1.281321 1.258825 8 1 0 0.295558 -2.102405 -0.321942 9 1 0 -0.295561 2.102405 0.321932 10 1 0 -2.045304 -0.322815 -0.402930 11 1 0 -1.904499 1.281309 -1.258826 12 1 0 2.045303 0.322809 0.402940 13 1 0 -0.280534 -0.892031 -2.341102 14 1 0 0.657213 0.565042 -1.811180 15 1 0 -0.657206 -0.565036 1.811184 16 1 0 0.280538 0.892043 2.341096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382295 0.000000 3 C 2.440369 1.383628 0.000000 4 C 2.250515 2.695536 3.204863 0.000000 5 C 2.831727 2.844209 2.695534 1.383629 0.000000 6 C 3.430642 2.831726 2.250519 2.440369 1.382294 7 H 1.075515 2.114318 3.387044 2.714872 3.644373 8 H 2.106584 1.077797 2.111168 3.146550 3.479272 9 H 3.266372 3.479271 3.146543 2.111169 1.077797 10 H 3.692180 2.881201 2.539336 2.754456 2.154784 11 H 4.293594 3.644369 2.714871 3.387045 2.114319 12 H 1.073362 2.154786 2.754458 2.539326 2.881203 13 H 3.388361 2.120889 1.076118 4.085083 3.500989 14 H 2.743715 2.149061 1.074071 3.470601 2.736683 15 H 2.533733 2.736686 3.470606 1.074071 2.149062 16 H 2.667212 3.500993 4.085081 1.076118 2.120888 6 7 8 9 10 6 C 0.000000 7 H 4.293592 0.000000 8 H 3.266367 2.400348 0.000000 9 H 2.106584 4.143380 4.294698 0.000000 10 H 1.073362 4.391019 2.941621 3.077128 0.000000 11 H 1.075515 5.235843 4.143371 2.400349 1.823623 12 H 3.692185 1.823623 3.077129 2.941628 4.218925 13 H 2.667212 4.229108 2.423612 4.007322 2.682338 14 H 2.533743 3.793374 3.076345 2.796682 3.174124 15 H 2.743715 2.716699 2.796692 3.076345 2.624459 16 H 3.388360 2.920966 4.007333 2.423611 3.796722 11 12 13 14 15 11 H 0.000000 12 H 4.391028 0.000000 13 H 2.920958 3.796725 0.000000 14 H 2.716709 2.624461 1.811973 0.000000 15 H 3.793375 3.174110 4.182139 4.015755 0.000000 16 H 4.229108 2.682326 5.041894 4.182130 1.811973 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514777 0.764850 0.250564 2 6 0 -1.300525 -0.470968 -0.330459 3 6 0 -0.557915 -1.480096 0.256582 4 6 0 0.557915 1.480097 -0.256575 5 6 0 1.300526 0.470966 0.330460 6 6 0 1.514777 -0.764848 -0.250572 7 1 0 -2.156888 1.460852 -0.259345 8 1 0 -1.546169 -0.574983 -1.374723 9 1 0 1.546171 0.574974 1.374724 10 1 0 1.372382 -0.935149 -1.300728 11 1 0 2.156887 -1.460855 0.259332 12 1 0 -1.372384 0.935159 1.300719 13 1 0 -0.551196 -2.451228 -0.206978 14 1 0 -0.348341 -1.481253 1.310008 15 1 0 0.348339 1.481260 -1.310000 16 1 0 0.551199 2.451226 0.206991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369422 3.6359003 2.3268035 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1805265470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.605583627 A.U. after 11 cycles Convg = 0.2590D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022343839 0.003767494 0.003684086 2 6 0.010084226 0.001525288 -0.010324815 3 6 -0.009822395 -0.001111941 0.003753622 4 6 0.009822663 0.001111065 -0.003753375 5 6 -0.010084388 -0.001525197 0.010324479 6 6 0.022343822 -0.003766759 -0.003683945 7 1 -0.002152684 0.004320892 0.003629195 8 1 0.004463992 -0.000994458 -0.003194288 9 1 -0.004464006 0.000994483 0.003194313 10 1 -0.001422518 0.003178414 0.003987367 11 1 0.002152638 -0.004320770 -0.003629038 12 1 0.001422799 -0.003178610 -0.003987751 13 1 -0.003478889 0.002729460 0.001900192 14 1 0.003706993 -0.003477744 0.000449600 15 1 -0.003707407 0.003477972 -0.000449465 16 1 0.003478992 -0.002729589 -0.001900177 ------------------------------------------------------------------- Cartesian Forces: Max 0.022343839 RMS 0.006436421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017346205 RMS 0.002929878 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.14423 0.00596 0.00696 0.01078 0.01232 Eigenvalues --- 0.01359 0.01372 0.01565 0.01749 0.01995 Eigenvalues --- 0.02096 0.02115 0.02174 0.02336 0.02519 Eigenvalues --- 0.02691 0.04517 0.06171 0.06858 0.07209 Eigenvalues --- 0.07425 0.07515 0.07563 0.07772 0.10880 Eigenvalues --- 0.14086 0.14203 0.23621 0.34867 0.34935 Eigenvalues --- 0.35132 0.35190 0.35482 0.35704 0.35708 Eigenvalues --- 0.35708 0.35787 0.35894 0.42053 0.44128 Eigenvalues --- 0.50364 0.578841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14340 -0.00083 0.00494 0.14346 -0.00003 R6 R7 R8 R9 R10 1 0.00000 0.00087 -0.00497 -0.14346 0.00497 R11 R12 R13 R14 R15 1 -0.00087 0.14340 0.00003 -0.00494 0.00083 R16 A1 A2 A3 A4 1 0.00001 0.12234 -0.02699 -0.02941 0.00907 A5 A6 A7 A8 A9 1 0.02262 -0.03190 0.26657 -0.12514 0.02090 A10 A11 A12 A13 A14 1 -0.07484 -0.00547 0.02497 -0.26656 0.00546 A15 A16 A17 A18 A19 1 0.07485 -0.02090 0.12514 -0.02496 -0.00906 A20 A21 A22 A23 A24 1 0.03190 -0.02262 0.02699 -0.12234 0.02942 A25 A26 A27 A28 A29 1 -0.26843 0.07470 0.00994 0.26844 -0.00994 A30 D1 D2 D3 D4 1 -0.07470 -0.15898 -0.15379 0.03295 0.03813 D5 D6 D7 D8 D9 1 -0.16280 -0.15627 0.03274 -0.16124 -0.15470 D10 D11 D12 D13 D14 1 0.03430 -0.11891 -0.05547 0.01413 0.01414 D15 D16 D17 D18 D19 1 0.07758 0.14718 -0.05547 0.00797 0.07757 D20 D21 D22 D23 D24 1 -0.16281 -0.16125 0.03274 0.03430 -0.15627 D25 D26 D27 D28 D29 1 -0.15471 0.03295 -0.15897 0.03813 -0.15379 D30 D31 D32 D33 D34 1 -0.17207 -0.16689 -0.13168 -0.06038 0.00926 D35 D36 D37 D38 D39 1 0.00926 0.08056 0.15020 -0.06038 0.01092 D40 D41 D42 1 0.08056 -0.17206 -0.16688 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03288 -0.14340 0.00000 -0.14423 2 R2 0.00135 -0.00083 0.00000 0.00596 3 R3 0.00083 0.00494 0.00000 0.00696 4 R4 -0.03392 0.14346 -0.01566 0.01078 5 R5 -0.00034 -0.00003 0.00899 0.01232 6 R6 0.64359 0.00000 0.00000 0.01359 7 R7 -0.00219 0.00087 0.00000 0.01372 8 R8 -0.00178 -0.00497 -0.00784 0.01565 9 R9 -0.03392 -0.14346 0.00044 0.01749 10 R10 -0.00178 0.00497 0.00000 0.01995 11 R11 -0.00219 -0.00087 0.00000 0.02096 12 R12 0.03288 0.14340 0.00005 0.02115 13 R13 -0.00034 0.00003 0.00687 0.02174 14 R14 0.00083 -0.00494 0.00000 0.02336 15 R15 0.00135 0.00083 0.00000 0.02519 16 R16 -0.66400 0.00001 -0.01081 0.02691 17 A1 0.00019 0.12234 -0.00339 0.04517 18 A2 -0.00595 -0.02699 -0.00240 0.06171 19 A3 -0.01421 -0.02941 0.00000 0.06858 20 A4 0.00206 0.00907 -0.00430 0.07209 21 A5 0.00264 0.02262 -0.00449 0.07425 22 A6 -0.00545 -0.03190 0.00000 0.07515 23 A7 -0.07888 0.26657 0.00815 0.07563 24 A8 0.00560 -0.12514 0.00000 0.07772 25 A9 0.00566 0.02090 0.00000 0.10880 26 A10 0.01961 -0.07484 0.00030 0.14086 27 A11 -0.00594 -0.00547 0.00000 0.14203 28 A12 0.01481 0.02497 0.00576 0.23621 29 A13 -0.07888 -0.26656 0.00000 0.34867 30 A14 -0.00594 0.00546 -0.00023 0.34935 31 A15 0.01961 0.07485 0.00000 0.35132 32 A16 0.00566 -0.02090 0.00052 0.35190 33 A17 0.00560 0.12514 0.00000 0.35482 34 A18 0.01481 -0.02496 -0.00192 0.35704 35 A19 0.00207 -0.00906 0.00056 0.35708 36 A20 -0.00545 0.03190 -0.00001 0.35708 37 A21 0.00264 -0.02262 0.00000 0.35787 38 A22 -0.00595 0.02699 -0.00482 0.35894 39 A23 0.00019 -0.12234 0.00000 0.42053 40 A24 -0.01421 0.02942 0.00360 0.44128 41 A25 0.07251 -0.26843 0.00275 0.50364 42 A26 -0.01494 0.07470 0.00000 0.57884 43 A27 0.00266 0.00994 0.000001000.00000 44 A28 0.07251 0.26844 0.000001000.00000 45 A29 0.00266 -0.00994 0.000001000.00000 46 A30 -0.01494 -0.07470 0.000001000.00000 47 D1 0.05032 -0.15898 0.000001000.00000 48 D2 0.05480 -0.15379 0.000001000.00000 49 D3 -0.01232 0.03295 0.000001000.00000 50 D4 -0.00785 0.03813 0.000001000.00000 51 D5 0.07554 -0.16280 0.000001000.00000 52 D6 0.06399 -0.15627 0.000001000.00000 53 D7 -0.00371 0.03274 0.000001000.00000 54 D8 0.07205 -0.16124 0.000001000.00000 55 D9 0.06050 -0.15470 0.000001000.00000 56 D10 -0.00720 0.03430 0.000001000.00000 57 D11 0.00000 -0.11891 0.000001000.00000 58 D12 0.03926 -0.05547 0.000001000.00000 59 D13 0.08951 0.01413 0.000001000.00000 60 D14 -0.08951 0.01414 0.000001000.00000 61 D15 -0.05026 0.07758 0.000001000.00000 62 D16 0.00000 0.14718 0.000001000.00000 63 D17 -0.03925 -0.05547 0.000001000.00000 64 D18 0.00000 0.00797 0.000001000.00000 65 D19 0.05026 0.07757 0.000001000.00000 66 D20 -0.07554 -0.16281 0.000001000.00000 67 D21 -0.07206 -0.16125 0.000001000.00000 68 D22 0.00371 0.03274 0.000001000.00000 69 D23 0.00720 0.03430 0.000001000.00000 70 D24 -0.06399 -0.15627 0.000001000.00000 71 D25 -0.06051 -0.15471 0.000001000.00000 72 D26 0.01233 0.03295 0.000001000.00000 73 D27 -0.05032 -0.15897 0.000001000.00000 74 D28 0.00785 0.03813 0.000001000.00000 75 D29 -0.05480 -0.15379 0.000001000.00000 76 D30 0.06462 -0.17207 0.000001000.00000 77 D31 0.06910 -0.16689 0.000001000.00000 78 D32 0.00000 -0.13168 0.000001000.00000 79 D33 0.04127 -0.06038 0.000001000.00000 80 D34 0.08942 0.00926 0.000001000.00000 81 D35 -0.08943 0.00926 0.000001000.00000 82 D36 -0.04815 0.08056 0.000001000.00000 83 D37 0.00000 0.15020 0.000001000.00000 84 D38 -0.04127 -0.06038 0.000001000.00000 85 D39 0.00000 0.01092 0.000001000.00000 86 D40 0.04815 0.08056 0.000001000.00000 87 D41 -0.06462 -0.17206 0.000001000.00000 88 D42 -0.06910 -0.16688 0.000001000.00000 RFO step: Lambda0=1.560807039D-12 Lambda=-1.82866886D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.03166933 RMS(Int)= 0.00063771 Iteration 2 RMS(Cart)= 0.00084326 RMS(Int)= 0.00015540 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00015539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61216 0.00265 0.00000 0.00279 0.00285 2.61501 R2 2.03243 -0.00097 0.00000 -0.00072 -0.00072 2.03171 R3 2.02836 -0.00164 0.00000 -0.00059 -0.00059 2.02777 R4 2.61468 -0.00076 0.00000 0.00049 0.00056 2.61524 R5 2.03674 -0.00135 0.00000 -0.00156 -0.00156 2.03518 R6 6.05631 -0.00223 0.00000 -0.02700 -0.02695 6.02937 R7 2.03357 -0.00108 0.00000 -0.00090 -0.00090 2.03266 R8 2.02970 -0.00168 0.00000 -0.00077 -0.00077 2.02893 R9 2.61468 -0.00076 0.00000 0.00049 0.00056 2.61524 R10 2.02970 -0.00168 0.00000 -0.00077 -0.00077 2.02893 R11 2.03357 -0.00108 0.00000 -0.00090 -0.00090 2.03266 R12 2.61216 0.00265 0.00000 0.00279 0.00285 2.61501 R13 2.03674 -0.00135 0.00000 -0.00156 -0.00156 2.03518 R14 2.02836 -0.00164 0.00000 -0.00059 -0.00059 2.02777 R15 2.03243 -0.00097 0.00000 -0.00072 -0.00072 2.03171 R16 6.48297 -0.01735 0.00000 -0.17251 -0.17267 6.31030 A1 2.06214 0.00222 0.00000 0.00834 0.00822 2.07037 A2 2.13239 -0.00289 0.00000 -0.01598 -0.01642 2.11597 A3 2.02682 0.00044 0.00000 -0.00539 -0.00554 2.02127 A4 2.16145 0.00067 0.00000 -0.01692 -0.01706 2.14439 A5 2.04678 -0.00055 0.00000 0.00479 0.00452 2.05130 A6 2.05219 -0.00065 0.00000 0.00428 0.00398 2.05617 A7 0.98277 -0.00140 0.00000 0.00574 0.00592 0.98868 A8 2.07004 0.00236 0.00000 0.00758 0.00739 2.07744 A9 2.11956 -0.00291 0.00000 -0.01453 -0.01458 2.10497 A10 2.43780 0.00096 0.00000 0.00746 0.00732 2.44512 A11 1.66102 -0.00137 0.00000 -0.00133 -0.00125 1.65977 A12 2.00457 0.00070 0.00000 -0.00198 -0.00199 2.00258 A13 0.98276 -0.00140 0.00000 0.00574 0.00592 0.98868 A14 1.66102 -0.00137 0.00000 -0.00133 -0.00125 1.65978 A15 2.43780 0.00096 0.00000 0.00746 0.00732 2.44512 A16 2.11956 -0.00291 0.00000 -0.01453 -0.01458 2.10497 A17 2.07004 0.00236 0.00000 0.00758 0.00739 2.07743 A18 2.00457 0.00070 0.00000 -0.00198 -0.00199 2.00258 A19 2.16145 0.00067 0.00000 -0.01692 -0.01706 2.14439 A20 2.05219 -0.00065 0.00000 0.00428 0.00398 2.05617 A21 2.04678 -0.00055 0.00000 0.00479 0.00452 2.05130 A22 2.13239 -0.00289 0.00000 -0.01598 -0.01642 2.11597 A23 2.06215 0.00222 0.00000 0.00834 0.00822 2.07037 A24 2.02682 0.00044 0.00000 -0.00539 -0.00554 2.02127 A25 0.93114 0.00016 0.00000 0.02359 0.02362 0.95476 A26 2.41362 0.00007 0.00000 0.00540 0.00513 2.41874 A27 1.66746 -0.00092 0.00000 -0.00114 -0.00077 1.66669 A28 0.93114 0.00016 0.00000 0.02359 0.02362 0.95476 A29 1.66746 -0.00092 0.00000 -0.00114 -0.00077 1.66669 A30 2.41362 0.00007 0.00000 0.00540 0.00513 2.41875 D1 -3.07731 -0.00412 0.00000 -0.03948 -0.03936 -3.11667 D2 0.29795 -0.00134 0.00000 -0.00063 -0.00055 0.29740 D3 -0.32075 -0.00468 0.00000 -0.07934 -0.07919 -0.39995 D4 3.05451 -0.00190 0.00000 -0.04049 -0.04038 3.01413 D5 -0.96134 0.00514 0.00000 0.05953 0.05946 -0.90188 D6 3.00313 0.00510 0.00000 0.05285 0.05273 3.05586 D7 0.32494 0.00452 0.00000 0.07506 0.07500 0.39994 D8 1.94592 0.00237 0.00000 0.02062 0.02060 1.96652 D9 -0.37281 0.00233 0.00000 0.01394 0.01388 -0.35893 D10 -3.05100 0.00175 0.00000 0.03615 0.03614 -3.01485 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.96529 -0.00213 0.00000 -0.01922 -0.01928 -0.98457 D13 1.46689 -0.00178 0.00000 -0.01475 -0.01486 1.45204 D14 -1.46688 0.00178 0.00000 0.01475 0.01485 -1.45203 D15 0.70942 -0.00035 0.00000 -0.00447 -0.00442 0.70500 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 0.96530 0.00213 0.00000 0.01922 0.01928 0.98457 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.70941 0.00035 0.00000 0.00447 0.00442 -0.70499 D20 0.96134 -0.00514 0.00000 -0.05953 -0.05946 0.90188 D21 -1.94591 -0.00237 0.00000 -0.02062 -0.02061 -1.96652 D22 -0.32494 -0.00452 0.00000 -0.07506 -0.07500 -0.39994 D23 3.05100 -0.00175 0.00000 -0.03615 -0.03614 3.01485 D24 -3.00312 -0.00510 0.00000 -0.05285 -0.05274 -3.05586 D25 0.37281 -0.00233 0.00000 -0.01394 -0.01388 0.35893 D26 0.32075 0.00468 0.00000 0.07933 0.07919 0.39995 D27 3.07731 0.00412 0.00000 0.03948 0.03936 3.11668 D28 -3.05451 0.00190 0.00000 0.04049 0.04038 -3.01413 D29 -0.29795 0.00134 0.00000 0.00063 0.00055 -0.29740 D30 0.91799 -0.00305 0.00000 -0.04332 -0.04363 0.87437 D31 -1.98993 -0.00027 0.00000 -0.00447 -0.00482 -1.99474 D32 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 0.93387 0.00309 0.00000 0.03022 0.03018 0.96405 D34 -1.52169 0.00380 0.00000 0.03570 0.03571 -1.48598 D35 1.52170 -0.00380 0.00000 -0.03570 -0.03571 1.48599 D36 -0.68602 -0.00071 0.00000 -0.00548 -0.00553 -0.69155 D37 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D38 -0.93386 -0.00309 0.00000 -0.03023 -0.03018 -0.96404 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.68604 0.00071 0.00000 0.00547 0.00553 0.69157 D41 -0.91799 0.00305 0.00000 0.04332 0.04363 -0.87436 D42 1.98993 0.00027 0.00000 0.00447 0.00481 1.99475 Item Value Threshold Converged? Maximum Force 0.017346 0.000450 NO RMS Force 0.002930 0.000300 NO Maximum Displacement 0.093772 0.001800 NO RMS Displacement 0.031648 0.001200 NO Predicted change in Energy=-6.792148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472737 -0.587730 0.522778 2 6 0 0.711728 -1.130737 -0.497479 3 6 0 0.200957 -0.374246 -1.537708 4 6 0 -0.200953 0.374250 1.537706 5 6 0 -0.711729 1.130737 0.497475 6 6 0 -1.472740 0.587725 -0.522777 7 1 0 1.854870 -1.242732 1.284918 8 1 0 0.301759 -2.114604 -0.343226 9 1 0 -0.301762 2.114604 0.343217 10 1 0 -2.004526 -0.334756 -0.389870 11 1 0 -1.854877 1.242722 -1.284920 12 1 0 2.004527 0.334751 0.389877 13 1 0 -0.314844 -0.871166 -2.340216 14 1 0 0.652515 0.562282 -1.805605 15 1 0 -0.652510 -0.562276 1.805609 16 1 0 0.314848 0.871176 2.340211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383805 0.000000 3 C 2.430763 1.383923 0.000000 4 C 2.180992 2.690716 3.190604 0.000000 5 C 2.779507 2.851390 2.690714 1.383924 0.000000 6 C 3.339269 2.779506 2.180994 2.430762 1.383805 7 H 1.075133 2.120438 3.384807 2.627726 3.583414 8 H 2.110094 1.076969 2.113243 3.159908 3.502310 9 H 3.237854 3.502310 3.159902 2.113244 1.076969 10 H 3.603926 2.832525 2.486613 2.733334 2.146247 11 H 4.206108 3.583411 2.627725 3.384808 2.120439 12 H 1.073048 2.146249 2.733336 2.486607 2.832528 13 H 3.387111 2.125302 1.075639 4.074594 3.495372 14 H 2.723355 2.140330 1.073665 3.455647 2.736509 15 H 2.482534 2.736513 3.455652 1.073665 2.140331 16 H 2.602340 3.495376 4.074592 1.075639 2.125301 6 7 8 9 10 6 C 0.000000 7 H 4.206106 0.000000 8 H 3.237850 2.413124 0.000000 9 H 2.110094 4.099948 4.326852 0.000000 10 H 1.073048 4.303983 2.913586 3.071839 0.000000 11 H 1.075133 5.152065 4.099940 2.413126 1.819876 12 H 3.603931 1.819876 3.071839 2.913593 4.138689 13 H 2.602340 4.241146 2.431935 4.014451 2.635642 14 H 2.482540 3.775588 3.070391 2.817408 3.141472 15 H 2.723355 2.649734 2.817417 3.070392 2.588405 16 H 3.387110 2.820270 4.014460 2.431934 3.779829 11 12 13 14 15 11 H 0.000000 12 H 4.303993 0.000000 13 H 2.820262 3.779832 0.000000 14 H 2.649741 2.588407 1.810073 0.000000 15 H 3.775589 3.141464 4.171007 4.001073 0.000000 16 H 4.241146 2.635634 5.033752 4.170998 1.810073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421302 0.838212 0.254915 2 6 0 -1.325624 -0.418399 -0.316654 3 6 0 -0.607533 -1.452284 0.258384 4 6 0 0.607533 1.452285 -0.258379 5 6 0 1.325625 0.418397 0.316654 6 6 0 1.421301 -0.838211 -0.254921 7 1 0 -2.016782 1.584733 -0.239070 8 1 0 -1.608439 -0.517612 -1.351079 9 1 0 1.608440 0.517605 1.351080 10 1 0 1.267189 -0.984288 -1.306749 11 1 0 2.016781 -1.584736 0.239058 12 1 0 -1.267192 0.984295 1.306743 13 1 0 -0.639457 -2.426316 -0.196855 14 1 0 -0.402434 -1.455379 1.312273 15 1 0 0.402434 1.455387 -1.312268 16 1 0 0.639460 2.426314 0.196866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394803 3.7700120 2.3759695 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6826976663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.612189621 A.U. after 10 cycles Convg = 0.8430D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017845274 0.003298406 0.002617142 2 6 0.007938511 0.000863465 -0.006950934 3 6 -0.007643470 0.000202869 0.003479293 4 6 0.007643653 -0.000203356 -0.003479217 5 6 -0.007938602 -0.000863413 0.006950784 6 6 0.017845204 -0.003298005 -0.002617061 7 1 -0.001181619 0.003001718 0.002374601 8 1 0.003364754 -0.000949856 -0.002418300 9 1 -0.003364766 0.000949874 0.002418318 10 1 -0.001913908 0.002609334 0.002850042 11 1 0.001181615 -0.003001561 -0.002374446 12 1 0.001914064 -0.002609471 -0.002850317 13 1 -0.002491973 0.001781895 0.001349631 14 1 0.003047802 -0.002683436 -0.000407776 15 1 -0.003048066 0.002683592 0.000407834 16 1 0.002492073 -0.001782056 -0.001349592 ------------------------------------------------------------------- Cartesian Forces: Max 0.017845274 RMS 0.004997532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012537012 RMS 0.002120548 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.14407 0.00596 0.00696 0.01128 0.01353 Eigenvalues --- 0.01371 0.01416 0.01572 0.01749 0.01994 Eigenvalues --- 0.02096 0.02114 0.02178 0.02330 0.02504 Eigenvalues --- 0.02974 0.04519 0.06166 0.06850 0.07208 Eigenvalues --- 0.07451 0.07510 0.07596 0.07755 0.10822 Eigenvalues --- 0.13946 0.14089 0.23306 0.34866 0.34934 Eigenvalues --- 0.35131 0.35188 0.35482 0.35688 0.35707 Eigenvalues --- 0.35707 0.35787 0.35893 0.42041 0.44023 Eigenvalues --- 0.50441 0.578811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14338 -0.00084 0.00494 0.14343 -0.00002 R6 R7 R8 R9 R10 1 0.00000 0.00087 -0.00497 -0.14343 0.00497 R11 R12 R13 R14 R15 1 -0.00087 0.14338 0.00002 -0.00494 0.00084 R16 A1 A2 A3 A4 1 0.00001 0.12238 -0.02175 -0.02710 0.00607 A5 A6 A7 A8 A9 1 0.02414 -0.03035 0.26848 -0.12641 0.01815 A10 A11 A12 A13 A14 1 -0.07646 -0.00266 0.02417 -0.26848 0.00265 A15 A16 A17 A18 A19 1 0.07646 -0.01815 0.12641 -0.02417 -0.00607 A20 A21 A22 A23 A24 1 0.03035 -0.02414 0.02175 -0.12238 0.02710 A25 A26 A27 A28 A29 1 -0.26986 0.07714 0.00561 0.26987 -0.00562 A30 D1 D2 D3 D4 1 -0.07714 -0.15938 -0.15423 0.03152 0.03666 D5 D6 D7 D8 D9 1 -0.16322 -0.15763 0.03107 -0.16036 -0.15477 D10 D11 D12 D13 D14 1 0.03393 -0.12052 -0.05639 0.01375 0.01376 D15 D16 D17 D18 D19 1 0.07788 0.14802 -0.05639 0.00773 0.07787 D20 D21 D22 D23 D24 1 -0.16322 -0.16037 0.03107 0.03393 -0.15763 D25 D26 D27 D28 D29 1 -0.15478 0.03151 -0.15937 0.03666 -0.15423 D30 D31 D32 D33 D34 1 -0.16949 -0.16435 -0.12788 -0.05920 0.01060 D35 D36 D37 D38 D39 1 0.01060 0.07928 0.14909 -0.05920 0.00948 D40 D41 D42 1 0.07929 -0.16948 -0.16434 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03180 -0.14338 0.00000 -0.14407 2 R2 0.00149 -0.00084 0.00000 0.00596 3 R3 0.00099 0.00494 0.00000 0.00696 4 R4 -0.03258 0.14343 -0.00669 0.01128 5 R5 -0.00024 -0.00002 0.00000 0.01353 6 R6 0.64766 0.00000 0.00001 0.01371 7 R7 -0.00206 0.00087 -0.00840 0.01416 8 R8 -0.00162 -0.00497 0.00817 0.01572 9 R9 -0.03258 -0.14343 -0.00027 0.01749 10 R10 -0.00162 0.00497 0.00000 0.01994 11 R11 -0.00206 -0.00087 0.00000 0.02096 12 R12 0.03180 0.14338 -0.00004 0.02114 13 R13 -0.00024 0.00002 0.00494 0.02178 14 R14 0.00099 -0.00494 0.00000 0.02330 15 R15 0.00149 0.00084 0.00000 0.02504 16 R16 -0.66247 0.00001 -0.01009 0.02974 17 A1 0.00057 0.12238 -0.00272 0.04519 18 A2 -0.00790 -0.02175 -0.00176 0.06166 19 A3 -0.01519 -0.02710 0.00000 0.06850 20 A4 0.00093 0.00607 -0.00285 0.07208 21 A5 0.00502 0.02414 -0.00400 0.07451 22 A6 -0.00661 -0.03035 0.00000 0.07510 23 A7 -0.07692 0.26848 0.00481 0.07596 24 A8 0.00415 -0.12641 0.00000 0.07755 25 A9 0.00742 0.01815 0.00000 0.10822 26 A10 0.01849 -0.07646 0.00015 0.13946 27 A11 -0.00621 -0.00266 0.00000 0.14089 28 A12 0.01542 0.02417 0.00331 0.23306 29 A13 -0.07692 -0.26848 0.00000 0.34866 30 A14 -0.00621 0.00265 -0.00012 0.34934 31 A15 0.01849 0.07646 0.00000 0.35131 32 A16 0.00742 -0.01815 0.00028 0.35188 33 A17 0.00415 0.12641 0.00000 0.35482 34 A18 0.01542 -0.02417 -0.00118 0.35688 35 A19 0.00093 -0.00607 -0.00004 0.35707 36 A20 -0.00661 0.03035 0.00000 0.35707 37 A21 0.00502 -0.02414 0.00000 0.35787 38 A22 -0.00790 0.02175 -0.00284 0.35893 39 A23 0.00057 -0.12238 0.00000 0.42041 40 A24 -0.01519 0.02710 0.00198 0.44023 41 A25 0.07311 -0.26986 0.00227 0.50441 42 A26 -0.01538 0.07714 0.00000 0.57881 43 A27 0.00390 0.00561 0.000001000.00000 44 A28 0.07311 0.26987 0.000001000.00000 45 A29 0.00390 -0.00562 0.000001000.00000 46 A30 -0.01538 -0.07714 0.000001000.00000 47 D1 0.05216 -0.15938 0.000001000.00000 48 D2 0.05598 -0.15423 0.000001000.00000 49 D3 -0.01158 0.03152 0.000001000.00000 50 D4 -0.00776 0.03666 0.000001000.00000 51 D5 0.07177 -0.16322 0.000001000.00000 52 D6 0.06205 -0.15763 0.000001000.00000 53 D7 -0.00458 0.03107 0.000001000.00000 54 D8 0.06965 -0.16036 0.000001000.00000 55 D9 0.05993 -0.15477 0.000001000.00000 56 D10 -0.00671 0.03393 0.000001000.00000 57 D11 0.00000 -0.12052 0.000001000.00000 58 D12 0.03914 -0.05639 0.000001000.00000 59 D13 0.08939 0.01375 0.000001000.00000 60 D14 -0.08939 0.01376 0.000001000.00000 61 D15 -0.05025 0.07788 0.000001000.00000 62 D16 0.00000 0.14802 0.000001000.00000 63 D17 -0.03914 -0.05639 0.000001000.00000 64 D18 0.00000 0.00773 0.000001000.00000 65 D19 0.05025 0.07787 0.000001000.00000 66 D20 -0.07178 -0.16322 0.000001000.00000 67 D21 -0.06965 -0.16037 0.000001000.00000 68 D22 0.00458 0.03107 0.000001000.00000 69 D23 0.00670 0.03393 0.000001000.00000 70 D24 -0.06206 -0.15763 0.000001000.00000 71 D25 -0.05993 -0.15478 0.000001000.00000 72 D26 0.01159 0.03151 0.000001000.00000 73 D27 -0.05215 -0.15937 0.000001000.00000 74 D28 0.00776 0.03666 0.000001000.00000 75 D29 -0.05598 -0.15423 0.000001000.00000 76 D30 0.06372 -0.16949 0.000001000.00000 77 D31 0.06754 -0.16435 0.000001000.00000 78 D32 0.00000 -0.12788 0.000001000.00000 79 D33 0.04058 -0.05920 0.000001000.00000 80 D34 0.08915 0.01060 0.000001000.00000 81 D35 -0.08915 0.01060 0.000001000.00000 82 D36 -0.04856 0.07928 0.000001000.00000 83 D37 0.00000 0.14909 0.000001000.00000 84 D38 -0.04059 -0.05920 0.000001000.00000 85 D39 0.00000 0.00948 0.000001000.00000 86 D40 0.04856 0.07929 0.000001000.00000 87 D41 -0.06372 -0.16948 0.000001000.00000 88 D42 -0.06754 -0.16434 0.000001000.00000 RFO step: Lambda0=1.415201289D-12 Lambda=-1.12711601D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.02899695 RMS(Int)= 0.00064033 Iteration 2 RMS(Cart)= 0.00082786 RMS(Int)= 0.00016730 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00016730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61501 0.00179 0.00000 0.00269 0.00271 2.61773 R2 2.03171 -0.00057 0.00000 -0.00002 -0.00002 2.03169 R3 2.02777 -0.00094 0.00000 0.00036 0.00036 2.02813 R4 2.61524 -0.00003 0.00000 0.00157 0.00159 2.61683 R5 2.03518 -0.00076 0.00000 -0.00109 -0.00109 2.03408 R6 6.02937 -0.00183 0.00000 -0.03603 -0.03598 5.99339 R7 2.03266 -0.00064 0.00000 -0.00028 -0.00028 2.03238 R8 2.02893 -0.00096 0.00000 0.00005 0.00005 2.02898 R9 2.61524 -0.00002 0.00000 0.00157 0.00159 2.61683 R10 2.02893 -0.00096 0.00000 0.00005 0.00005 2.02898 R11 2.03266 -0.00064 0.00000 -0.00028 -0.00028 2.03238 R12 2.61501 0.00179 0.00000 0.00269 0.00271 2.61773 R13 2.03518 -0.00076 0.00000 -0.00109 -0.00109 2.03408 R14 2.02777 -0.00094 0.00000 0.00036 0.00036 2.02813 R15 2.03171 -0.00057 0.00000 -0.00002 -0.00002 2.03169 R16 6.31030 -0.01254 0.00000 -0.16577 -0.16586 6.14445 A1 2.07037 0.00159 0.00000 0.00713 0.00687 2.07723 A2 2.11597 -0.00198 0.00000 -0.01589 -0.01650 2.09947 A3 2.02127 -0.00002 0.00000 -0.01023 -0.01054 2.01073 A4 2.14439 -0.00011 0.00000 -0.01762 -0.01781 2.12658 A5 2.05130 -0.00013 0.00000 0.00492 0.00468 2.05598 A6 2.05617 -0.00024 0.00000 0.00376 0.00350 2.05966 A7 0.98868 -0.00092 0.00000 0.00400 0.00417 0.99285 A8 2.07744 0.00158 0.00000 0.00555 0.00540 2.08284 A9 2.10497 -0.00193 0.00000 -0.01301 -0.01315 2.09182 A10 2.44512 0.00056 0.00000 0.00406 0.00395 2.44907 A11 1.65977 -0.00057 0.00000 0.00918 0.00927 1.66904 A12 2.00258 0.00030 0.00000 -0.00524 -0.00536 1.99721 A13 0.98868 -0.00092 0.00000 0.00400 0.00417 0.99285 A14 1.65978 -0.00057 0.00000 0.00918 0.00927 1.66905 A15 2.44512 0.00056 0.00000 0.00406 0.00395 2.44907 A16 2.10497 -0.00193 0.00000 -0.01301 -0.01315 2.09182 A17 2.07743 0.00158 0.00000 0.00555 0.00540 2.08284 A18 2.00258 0.00030 0.00000 -0.00524 -0.00536 1.99721 A19 2.14439 -0.00011 0.00000 -0.01762 -0.01781 2.12658 A20 2.05617 -0.00024 0.00000 0.00376 0.00350 2.05966 A21 2.05130 -0.00013 0.00000 0.00492 0.00468 2.05598 A22 2.11597 -0.00198 0.00000 -0.01589 -0.01650 2.09947 A23 2.07037 0.00159 0.00000 0.00713 0.00687 2.07724 A24 2.02127 -0.00002 0.00000 -0.01023 -0.01054 2.01073 A25 0.95476 0.00021 0.00000 0.01984 0.01986 0.97462 A26 2.41874 0.00019 0.00000 0.00818 0.00797 2.42672 A27 1.66669 -0.00030 0.00000 0.00846 0.00884 1.67553 A28 0.95476 0.00021 0.00000 0.01984 0.01986 0.97462 A29 1.66669 -0.00030 0.00000 0.00846 0.00884 1.67553 A30 2.41875 0.00019 0.00000 0.00818 0.00797 2.42672 D1 -3.11667 -0.00276 0.00000 -0.03106 -0.03102 3.13549 D2 0.29740 -0.00072 0.00000 0.00622 0.00625 0.30365 D3 -0.39995 -0.00384 0.00000 -0.08407 -0.08390 -0.48385 D4 3.01413 -0.00181 0.00000 -0.04679 -0.04663 2.96750 D5 -0.90188 0.00360 0.00000 0.05342 0.05338 -0.84849 D6 3.05586 0.00366 0.00000 0.05007 0.05002 3.10588 D7 0.39994 0.00368 0.00000 0.08080 0.08071 0.48065 D8 1.96652 0.00157 0.00000 0.01620 0.01621 1.98273 D9 -0.35893 0.00163 0.00000 0.01285 0.01284 -0.34609 D10 -3.01485 0.00166 0.00000 0.04358 0.04353 -2.97132 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.98457 -0.00168 0.00000 -0.02419 -0.02422 -1.00879 D13 1.45204 -0.00127 0.00000 -0.01152 -0.01156 1.44047 D14 -1.45203 0.00127 0.00000 0.01152 0.01156 -1.44046 D15 0.70500 -0.00041 0.00000 -0.01267 -0.01266 0.69234 D16 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.98457 0.00168 0.00000 0.02419 0.02422 1.00880 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.70499 0.00041 0.00000 0.01267 0.01266 -0.69233 D20 0.90188 -0.00360 0.00000 -0.05342 -0.05339 0.84849 D21 -1.96652 -0.00157 0.00000 -0.01620 -0.01621 -1.98272 D22 -0.39994 -0.00368 0.00000 -0.08080 -0.08071 -0.48065 D23 3.01485 -0.00166 0.00000 -0.04358 -0.04353 2.97132 D24 -3.05586 -0.00366 0.00000 -0.05007 -0.05002 -3.10588 D25 0.35893 -0.00163 0.00000 -0.01285 -0.01284 0.34609 D26 0.39995 0.00384 0.00000 0.08407 0.08390 0.48384 D27 3.11668 0.00276 0.00000 0.03106 0.03102 -3.13549 D28 -3.01413 0.00181 0.00000 0.04679 0.04663 -2.96750 D29 -0.29740 0.00072 0.00000 -0.00623 -0.00625 -0.30365 D30 0.87437 -0.00228 0.00000 -0.03988 -0.04015 0.83422 D31 -1.99474 -0.00025 0.00000 -0.00259 -0.00288 -1.99762 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 0.96405 0.00237 0.00000 0.03451 0.03444 0.99849 D34 -1.48598 0.00269 0.00000 0.02799 0.02797 -1.45801 D35 1.48599 -0.00269 0.00000 -0.02799 -0.02798 1.45802 D36 -0.69155 -0.00032 0.00000 0.00652 0.00646 -0.68509 D37 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D38 -0.96404 -0.00237 0.00000 -0.03451 -0.03444 -0.99848 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.69157 0.00032 0.00000 -0.00652 -0.00647 0.68510 D41 -0.87436 0.00228 0.00000 0.03988 0.04015 -0.83422 D42 1.99475 0.00025 0.00000 0.00259 0.00288 1.99763 Item Value Threshold Converged? Maximum Force 0.012537 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.084960 0.001800 NO RMS Displacement 0.028963 0.001200 NO Predicted change in Energy=-4.652509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427898 -0.567355 0.531300 2 6 0 0.704150 -1.131743 -0.506267 3 6 0 0.179307 -0.364730 -1.532817 4 6 0 -0.179305 0.364734 1.532815 5 6 0 -0.704151 1.131744 0.506264 6 6 0 -1.427900 0.567350 -0.531300 7 1 0 1.809913 -1.205097 1.307985 8 1 0 0.307260 -2.121708 -0.361133 9 1 0 -0.307263 2.121709 0.361127 10 1 0 -1.974737 -0.343195 -0.377283 11 1 0 -1.809918 1.205088 -1.307987 12 1 0 1.974740 0.343189 0.377287 13 1 0 -0.347869 -0.848645 -2.335680 14 1 0 0.653578 0.558962 -1.806084 15 1 0 -0.653575 -0.558957 1.806088 16 1 0 0.347871 0.848654 2.335676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385241 0.000000 3 C 2.420871 1.384765 0.000000 4 C 2.110670 2.679141 3.171564 0.000000 5 C 2.726389 2.851649 2.679138 1.384765 0.000000 6 C 3.251500 2.726386 2.110668 2.420870 1.385241 7 H 1.075123 2.125936 3.381604 2.543995 3.524784 8 H 2.113831 1.076390 2.115700 3.163255 3.515719 9 H 3.204809 3.515718 3.163249 2.115700 1.076390 10 H 3.528980 2.795511 2.444510 2.715367 2.137870 11 H 4.124074 3.524780 2.543991 3.381605 2.125937 12 H 1.073241 2.137871 2.715369 2.444508 2.795516 13 H 3.384088 2.129235 1.075490 4.057827 3.482172 14 H 2.707679 2.133205 1.073692 3.446690 2.741981 15 H 2.440837 2.741986 3.446694 1.073692 2.133206 16 H 2.535214 3.482176 4.057826 1.075490 2.129234 6 7 8 9 10 6 C 0.000000 7 H 4.124072 0.000000 8 H 3.204804 2.425716 0.000000 9 H 2.113831 4.055442 4.348089 0.000000 10 H 1.073241 4.231617 2.893247 3.066182 0.000000 11 H 1.075123 5.074985 4.055434 2.425718 1.813989 12 H 3.528985 1.813989 3.066182 2.893256 4.079077 13 H 2.535211 4.249633 2.439000 4.012158 2.595669 14 H 2.440839 3.761176 3.064932 2.839400 3.124644 15 H 2.707679 2.595068 2.839408 3.064933 2.561080 16 H 3.384087 2.722427 4.012166 2.438999 3.764991 11 12 13 14 15 11 H 0.000000 12 H 4.231626 0.000000 13 H 2.722417 3.764994 0.000000 14 H 2.595070 2.561082 1.806855 0.000000 15 H 3.761176 3.124640 4.163126 4.000772 0.000000 16 H 4.249633 2.595666 5.018610 4.163119 1.806855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305080 0.934630 0.257484 2 6 0 -1.353146 -0.330623 -0.304403 3 6 0 -0.686521 -1.405882 0.258626 4 6 0 0.686523 1.405883 -0.258622 5 6 0 1.353146 0.330621 0.304403 6 6 0 1.305078 -0.934629 -0.257488 7 1 0 -1.835391 1.738213 -0.220967 8 1 0 -1.669517 -0.412765 -1.329965 9 1 0 1.669518 0.412759 1.329965 10 1 0 1.152032 -1.052656 -1.313183 11 1 0 1.835388 -1.738216 0.220958 12 1 0 -1.152036 1.052662 1.313179 13 1 0 -0.778309 -2.377751 -0.192733 14 1 0 -0.496492 -1.423099 1.315228 15 1 0 0.496493 1.423105 -1.315224 16 1 0 0.778313 2.377750 0.192741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5536430 3.9071414 2.4283097 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2657556835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616660199 A.U. after 12 cycles Convg = 0.2542D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011757926 0.002027748 0.001957855 2 6 0.005951555 -0.000538499 -0.004371738 3 6 -0.005290343 0.000617105 0.002401090 4 6 0.005289964 -0.000616995 -0.002401057 5 6 -0.005951275 0.000538451 0.004372118 6 6 0.011758049 -0.002027846 -0.001958337 7 1 -0.000334208 0.001560447 0.001109844 8 1 0.002235434 -0.000736134 -0.001618619 9 1 -0.002235449 0.000736143 0.001618625 10 1 -0.001602854 0.001750131 0.001636504 11 1 0.000334149 -0.001560273 -0.001109676 12 1 0.001602851 -0.001750184 -0.001636622 13 1 -0.001367368 0.000749865 0.000838494 14 1 0.002040039 -0.001732453 -0.000638432 15 1 -0.002040128 0.001732540 0.000638438 16 1 0.001367509 -0.000750047 -0.000838486 ------------------------------------------------------------------- Cartesian Forces: Max 0.011758049 RMS 0.003329821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006315815 RMS 0.001260033 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.14386 0.00595 0.00696 0.01204 0.01254 Eigenvalues --- 0.01346 0.01370 0.01695 0.01869 0.01992 Eigenvalues --- 0.02094 0.02112 0.02239 0.02324 0.02486 Eigenvalues --- 0.02909 0.04774 0.06166 0.06835 0.07254 Eigenvalues --- 0.07503 0.07556 0.07735 0.07775 0.10756 Eigenvalues --- 0.13780 0.13956 0.22991 0.34865 0.34934 Eigenvalues --- 0.35129 0.35186 0.35481 0.35672 0.35707 Eigenvalues --- 0.35707 0.35787 0.35896 0.42024 0.43906 Eigenvalues --- 0.50451 0.578791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14334 -0.00086 0.00495 0.14337 -0.00001 R6 R7 R8 R9 R10 1 0.00000 0.00087 -0.00497 -0.14337 0.00497 R11 R12 R13 R14 R15 1 -0.00087 0.14334 0.00001 -0.00495 0.00086 R16 A1 A2 A3 A4 1 0.00000 0.12379 -0.01493 -0.02497 0.00344 A5 A6 A7 A8 A9 1 0.02541 -0.02891 0.27052 -0.12759 0.01346 A10 A11 A12 A13 A14 1 -0.07780 0.00058 0.02340 -0.27051 -0.00058 A15 A16 A17 A18 A19 1 0.07781 -0.01346 0.12758 -0.02340 -0.00344 A20 A21 A22 A23 A24 1 0.02891 -0.02541 0.01492 -0.12379 0.02497 A25 A26 A27 A28 A29 1 -0.27138 0.07864 0.00095 0.27139 -0.00096 A30 D1 D2 D3 D4 1 -0.07864 -0.15964 -0.15446 0.03033 0.03551 D5 D6 D7 D8 D9 1 -0.16340 -0.15876 0.02986 -0.15936 -0.15472 D10 D11 D12 D13 D14 1 0.03390 -0.12089 -0.05743 0.01399 0.01399 D15 D16 D17 D18 D19 1 0.07745 0.14887 -0.05743 0.00603 0.07745 D20 D21 D22 D23 D24 1 -0.16341 -0.15937 0.02985 0.03389 -0.15876 D25 D26 D27 D28 D29 1 -0.15472 0.03033 -0.15964 0.03551 -0.15446 D30 D31 D32 D33 D34 1 -0.16688 -0.16170 -0.12402 -0.05865 0.01237 D35 D36 D37 D38 D39 1 0.01237 0.07774 0.14876 -0.05865 0.00672 D40 D41 D42 1 0.07774 -0.16687 -0.16169 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03074 -0.14334 0.00000 -0.14386 2 R2 0.00162 -0.00086 0.00000 0.00595 3 R3 0.00114 0.00495 0.00000 0.00696 4 R4 -0.03123 0.14337 -0.00461 0.01204 5 R5 -0.00013 -0.00001 0.00526 0.01254 6 R6 0.65178 0.00000 0.00000 0.01346 7 R7 -0.00193 0.00087 0.00000 0.01370 8 R8 -0.00147 -0.00497 0.00288 0.01695 9 R9 -0.03123 -0.14337 -0.00326 0.01869 10 R10 -0.00147 0.00497 0.00000 0.01992 11 R11 -0.00193 -0.00087 0.00000 0.02094 12 R12 0.03074 0.14334 0.00006 0.02112 13 R13 -0.00013 0.00001 0.00394 0.02239 14 R14 0.00114 -0.00495 0.00000 0.02324 15 R15 0.00162 0.00086 0.00000 0.02486 16 R16 -0.66050 0.00000 -0.00607 0.02909 17 A1 0.00043 0.12379 -0.00163 0.04774 18 A2 -0.01014 -0.01493 -0.00087 0.06166 19 A3 -0.01603 -0.02497 0.00000 0.06835 20 A4 0.00024 0.00344 -0.00042 0.07254 21 A5 0.00721 0.02541 0.00000 0.07503 22 A6 -0.00792 -0.02891 0.00102 0.07556 23 A7 -0.07516 0.27052 0.00001 0.07735 24 A8 0.00271 -0.12759 -0.00325 0.07775 25 A9 0.00969 0.01346 0.00000 0.10756 26 A10 0.01742 -0.07780 0.00005 0.13780 27 A11 -0.00676 0.00058 0.00000 0.13956 28 A12 0.01601 0.02340 0.00117 0.22991 29 A13 -0.07516 -0.27051 0.00000 0.34865 30 A14 -0.00676 -0.00058 -0.00002 0.34934 31 A15 0.01741 0.07781 0.00000 0.35129 32 A16 0.00969 -0.01346 0.00011 0.35186 33 A17 0.00271 0.12758 0.00000 0.35481 34 A18 0.01601 -0.02340 -0.00047 0.35672 35 A19 0.00024 -0.00344 0.00000 0.35707 36 A20 -0.00792 0.02891 0.00000 0.35707 37 A21 0.00721 -0.02541 0.00000 0.35787 38 A22 -0.01014 0.01492 -0.00126 0.35896 39 A23 0.00043 -0.12379 0.00000 0.42024 40 A24 -0.01603 0.02497 0.00078 0.43906 41 A25 0.07336 -0.27138 0.00064 0.50451 42 A26 -0.01575 0.07864 0.00000 0.57879 43 A27 0.00556 0.00095 0.000001000.00000 44 A28 0.07336 0.27139 0.000001000.00000 45 A29 0.00556 -0.00096 0.000001000.00000 46 A30 -0.01575 -0.07864 0.000001000.00000 47 D1 0.05407 -0.15964 0.000001000.00000 48 D2 0.05713 -0.15446 0.000001000.00000 49 D3 -0.01038 0.03033 0.000001000.00000 50 D4 -0.00731 0.03551 0.000001000.00000 51 D5 0.06809 -0.16340 0.000001000.00000 52 D6 0.05987 -0.15876 0.000001000.00000 53 D7 -0.00585 0.02986 0.000001000.00000 54 D8 0.06759 -0.15936 0.000001000.00000 55 D9 0.05937 -0.15472 0.000001000.00000 56 D10 -0.00635 0.03390 0.000001000.00000 57 D11 0.00000 -0.12089 0.000001000.00000 58 D12 0.03883 -0.05743 0.000001000.00000 59 D13 0.08920 0.01399 0.000001000.00000 60 D14 -0.08920 0.01399 0.000001000.00000 61 D15 -0.05037 0.07745 0.000001000.00000 62 D16 0.00000 0.14887 0.000001000.00000 63 D17 -0.03883 -0.05743 0.000001000.00000 64 D18 0.00000 0.00603 0.000001000.00000 65 D19 0.05037 0.07745 0.000001000.00000 66 D20 -0.06809 -0.16341 0.000001000.00000 67 D21 -0.06759 -0.15937 0.000001000.00000 68 D22 0.00585 0.02985 0.000001000.00000 69 D23 0.00635 0.03389 0.000001000.00000 70 D24 -0.05988 -0.15876 0.000001000.00000 71 D25 -0.05937 -0.15472 0.000001000.00000 72 D26 0.01038 0.03033 0.000001000.00000 73 D27 -0.05406 -0.15964 0.000001000.00000 74 D28 0.00731 0.03551 0.000001000.00000 75 D29 -0.05713 -0.15446 0.000001000.00000 76 D30 0.06335 -0.16688 0.000001000.00000 77 D31 0.06642 -0.16170 0.000001000.00000 78 D32 0.00000 -0.12402 0.000001000.00000 79 D33 0.03965 -0.05865 0.000001000.00000 80 D34 0.08880 0.01237 0.000001000.00000 81 D35 -0.08880 0.01237 0.000001000.00000 82 D36 -0.04915 0.07774 0.000001000.00000 83 D37 0.00000 0.14876 0.000001000.00000 84 D38 -0.03966 -0.05865 0.000001000.00000 85 D39 0.00000 0.00672 0.000001000.00000 86 D40 0.04915 0.07774 0.000001000.00000 87 D41 -0.06335 -0.16687 0.000001000.00000 88 D42 -0.06642 -0.16169 0.000001000.00000 RFO step: Lambda0=7.023548410D-13 Lambda=-5.41738486D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.02558024 RMS(Int)= 0.00077713 Iteration 2 RMS(Cart)= 0.00120247 RMS(Int)= 0.00023748 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00023747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61773 0.00068 0.00000 0.00410 0.00424 2.62197 R2 2.03169 -0.00024 0.00000 0.00067 0.00067 2.03236 R3 2.02813 -0.00043 0.00000 0.00051 0.00051 2.02864 R4 2.61683 0.00002 0.00000 0.00439 0.00442 2.62125 R5 2.03408 -0.00037 0.00000 -0.00098 -0.00098 2.03311 R6 5.99339 -0.00025 0.00000 -0.02737 -0.02745 5.96594 R7 2.03238 -0.00029 0.00000 0.00031 0.00031 2.03269 R8 2.02898 -0.00043 0.00000 0.00012 0.00012 2.02910 R9 2.61683 0.00002 0.00000 0.00439 0.00442 2.62125 R10 2.02898 -0.00043 0.00000 0.00012 0.00012 2.02910 R11 2.03238 -0.00029 0.00000 0.00031 0.00031 2.03269 R12 2.61773 0.00068 0.00000 0.00410 0.00424 2.62197 R13 2.03408 -0.00037 0.00000 -0.00098 -0.00098 2.03311 R14 2.02813 -0.00043 0.00000 0.00051 0.00051 2.02864 R15 2.03169 -0.00024 0.00000 0.00067 0.00067 2.03236 R16 6.14445 -0.00632 0.00000 -0.09833 -0.09841 6.04604 A1 2.07723 0.00052 0.00000 0.00145 0.00054 2.07778 A2 2.09947 -0.00105 0.00000 -0.01672 -0.01732 2.08216 A3 2.01073 -0.00008 0.00000 -0.01080 -0.01117 1.99956 A4 2.12658 -0.00043 0.00000 -0.01848 -0.01853 2.10805 A5 2.05598 0.00007 0.00000 0.00538 0.00513 2.06111 A6 2.05966 -0.00003 0.00000 0.00370 0.00341 2.06307 A7 0.99285 0.00021 0.00000 0.02314 0.02313 1.01598 A8 2.08284 0.00041 0.00000 -0.00087 -0.00116 2.08168 A9 2.09182 -0.00099 0.00000 -0.01299 -0.01333 2.07849 A10 2.44907 0.00039 0.00000 0.00957 0.00942 2.45849 A11 1.66904 -0.00050 0.00000 -0.00126 -0.00094 1.66810 A12 1.99721 0.00026 0.00000 -0.00486 -0.00507 1.99215 A13 0.99285 0.00021 0.00000 0.02314 0.02313 1.01598 A14 1.66905 -0.00050 0.00000 -0.00126 -0.00094 1.66811 A15 2.44907 0.00039 0.00000 0.00957 0.00941 2.45848 A16 2.09182 -0.00099 0.00000 -0.01299 -0.01333 2.07850 A17 2.08284 0.00041 0.00000 -0.00087 -0.00116 2.08168 A18 1.99721 0.00026 0.00000 -0.00486 -0.00507 1.99215 A19 2.12658 -0.00043 0.00000 -0.01848 -0.01853 2.10805 A20 2.05966 -0.00003 0.00000 0.00370 0.00341 2.06307 A21 2.05598 0.00007 0.00000 0.00537 0.00513 2.06111 A22 2.09947 -0.00105 0.00000 -0.01672 -0.01732 2.08216 A23 2.07724 0.00052 0.00000 0.00145 0.00054 2.07778 A24 2.01073 -0.00008 0.00000 -0.01080 -0.01117 1.99956 A25 0.97462 0.00085 0.00000 0.03155 0.03158 1.00620 A26 2.42672 0.00042 0.00000 0.02258 0.02245 2.44916 A27 1.67553 -0.00037 0.00000 -0.00432 -0.00397 1.67156 A28 0.97462 0.00085 0.00000 0.03155 0.03157 1.00619 A29 1.67553 -0.00037 0.00000 -0.00432 -0.00397 1.67156 A30 2.42672 0.00042 0.00000 0.02259 0.02245 2.44917 D1 3.13549 -0.00145 0.00000 -0.02537 -0.02530 3.11020 D2 0.30365 -0.00001 0.00000 0.00841 0.00845 0.31210 D3 -0.48385 -0.00289 0.00000 -0.08915 -0.08895 -0.57279 D4 2.96750 -0.00145 0.00000 -0.05537 -0.05520 2.91230 D5 -0.84849 0.00254 0.00000 0.06402 0.06401 -0.78448 D6 3.10588 0.00219 0.00000 0.04855 0.04848 -3.12883 D7 0.48065 0.00280 0.00000 0.09021 0.09000 0.57065 D8 1.98273 0.00111 0.00000 0.03045 0.03051 2.01324 D9 -0.34609 0.00077 0.00000 0.01498 0.01498 -0.33111 D10 -2.97132 0.00138 0.00000 0.05663 0.05650 -2.91482 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.00879 -0.00093 0.00000 -0.02190 -0.02195 -1.03074 D13 1.44047 -0.00072 0.00000 -0.01995 -0.02002 1.42045 D14 -1.44046 0.00072 0.00000 0.01994 0.02002 -1.42045 D15 0.69234 -0.00021 0.00000 -0.00196 -0.00193 0.69040 D16 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D17 1.00880 0.00093 0.00000 0.02189 0.02194 1.03074 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -0.69233 0.00021 0.00000 0.00195 0.00192 -0.69040 D20 0.84849 -0.00254 0.00000 -0.06402 -0.06401 0.78448 D21 -1.98272 -0.00111 0.00000 -0.03044 -0.03051 -2.01324 D22 -0.48065 -0.00280 0.00000 -0.09021 -0.09000 -0.57065 D23 2.97132 -0.00138 0.00000 -0.05663 -0.05650 2.91482 D24 -3.10588 -0.00219 0.00000 -0.04856 -0.04848 3.12883 D25 0.34609 -0.00077 0.00000 -0.01498 -0.01498 0.33111 D26 0.48384 0.00289 0.00000 0.08915 0.08894 0.57279 D27 -3.13549 0.00145 0.00000 0.02537 0.02529 -3.11020 D28 -2.96750 0.00145 0.00000 0.05537 0.05520 -2.91230 D29 -0.30365 0.00001 0.00000 -0.00841 -0.00845 -0.31210 D30 0.83422 -0.00186 0.00000 -0.05656 -0.05688 0.77734 D31 -1.99762 -0.00042 0.00000 -0.02278 -0.02313 -2.02076 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 0.99849 0.00131 0.00000 0.02751 0.02759 1.02608 D34 -1.45801 0.00154 0.00000 0.02403 0.02427 -1.43373 D35 1.45802 -0.00154 0.00000 -0.02403 -0.02428 1.43374 D36 -0.68509 -0.00023 0.00000 0.00348 0.00331 -0.68178 D37 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D38 -0.99848 -0.00131 0.00000 -0.02752 -0.02759 -1.02607 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.68510 0.00023 0.00000 -0.00349 -0.00332 0.68179 D41 -0.83422 0.00186 0.00000 0.05656 0.05688 -0.77734 D42 1.99763 0.00042 0.00000 0.02278 0.02313 2.02076 Item Value Threshold Converged? Maximum Force 0.006316 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.076346 0.001800 NO RMS Displacement 0.025825 0.001200 NO Predicted change in Energy=-2.533811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394919 -0.568022 0.539096 2 6 0 0.715449 -1.151523 -0.520603 3 6 0 0.163061 -0.371166 -1.525574 4 6 0 -0.163058 0.371166 1.525571 5 6 0 -0.715449 1.151523 0.520601 6 6 0 -1.394923 0.568021 -0.539096 7 1 0 1.786870 -1.197471 1.318081 8 1 0 0.347661 -2.154831 -0.395669 9 1 0 -0.347661 2.154831 0.395665 10 1 0 -1.950726 -0.335293 -0.373162 11 1 0 -1.786879 1.197469 -1.318080 12 1 0 1.950724 0.335291 0.373166 13 1 0 -0.368857 -0.848278 -2.329601 14 1 0 0.651218 0.543800 -1.803943 15 1 0 -0.651214 -0.543798 1.803945 16 1 0 0.368864 0.848280 2.329594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387486 0.000000 3 C 2.412280 1.387104 0.000000 4 C 2.069421 2.697626 3.157040 0.000000 5 C 2.722284 2.904410 2.697628 1.387104 0.000000 6 C 3.199424 2.722287 2.069427 2.412280 1.387486 7 H 1.075476 2.128571 3.377264 2.511154 3.523542 8 H 2.118608 1.075874 2.119487 3.214446 3.591898 9 H 3.235906 3.591897 3.214445 2.119487 1.075874 10 H 3.475590 2.792214 2.407787 2.701857 2.129634 11 H 4.085327 3.523546 2.511162 3.377265 2.128572 12 H 1.073512 2.129635 2.701858 2.407780 2.792213 13 H 3.379182 2.130763 1.075654 4.048673 3.498997 14 H 2.697976 2.127253 1.073754 3.431984 2.764166 15 H 2.405638 2.764167 3.431989 1.073754 2.127254 16 H 2.502915 3.498993 4.048670 1.075654 2.130762 6 7 8 9 10 6 C 0.000000 7 H 4.085325 0.000000 8 H 3.235907 2.434092 0.000000 9 H 2.118608 4.079829 4.436538 0.000000 10 H 1.073512 4.192050 2.931520 3.059678 0.000000 11 H 1.075476 5.045469 4.079830 2.434093 1.808058 12 H 3.475592 1.808058 3.059678 2.931519 4.028400 13 H 2.502923 4.251433 2.441428 4.055389 2.567706 14 H 2.405643 3.750836 3.059084 2.903697 3.096780 15 H 2.697978 2.570527 2.903701 3.059084 2.544013 16 H 3.379182 2.686819 4.055389 2.441427 3.753163 11 12 13 14 15 11 H 0.000000 12 H 4.192057 0.000000 13 H 2.686827 3.753164 0.000000 14 H 2.570537 2.544012 1.804091 0.000000 15 H 3.750837 3.096774 4.154351 3.986986 0.000000 16 H 4.251433 2.567694 5.013046 4.154343 1.804092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151298 1.080472 -0.257235 2 6 0 1.414311 -0.170596 0.281997 3 6 0 0.839531 -1.311576 -0.258234 4 6 0 -0.839528 1.311576 0.258231 5 6 0 -1.414310 0.170595 -0.281997 6 6 0 -1.151300 -1.080471 0.257238 7 1 0 1.588639 1.949300 0.201589 8 1 0 1.792705 -0.219334 1.287952 9 1 0 -1.792704 0.219331 -1.287953 10 1 0 -0.979604 -1.171955 1.312974 11 1 0 -1.588644 -1.949301 -0.201581 12 1 0 0.979602 1.171959 -1.312971 13 1 0 1.050856 -2.267955 0.186415 14 1 0 0.649856 -1.350592 -1.314382 15 1 0 -0.649856 1.350596 1.314379 16 1 0 -1.050851 2.267953 -0.186423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931630 3.9197144 2.4308736 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6331830939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618675938 A.U. after 12 cycles Convg = 0.5203D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004135893 0.002705802 0.000386762 2 6 -0.001237719 0.002431388 0.000558222 3 6 -0.001628356 0.002307550 -0.000279636 4 6 0.001629364 -0.002308366 0.000279825 5 6 0.001236826 -0.002431179 -0.000559567 6 6 0.004135668 -0.002705199 -0.000385644 7 1 -0.000421723 0.000994174 0.000891683 8 1 0.000903625 -0.000426672 -0.000677890 9 1 -0.000903613 0.000426684 0.000677912 10 1 -0.001361375 0.001031777 0.000647751 11 1 0.000422055 -0.000994129 -0.000891777 12 1 0.001361683 -0.001031935 -0.000647976 13 1 -0.000809009 0.000408903 0.000432339 14 1 0.001174701 -0.000976603 -0.000872915 15 1 -0.001174980 0.000976711 0.000873032 16 1 0.000808745 -0.000408906 -0.000432120 ------------------------------------------------------------------- Cartesian Forces: Max 0.004135893 RMS 0.001461283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006044191 RMS 0.001239888 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.14355 0.00396 0.00595 0.00695 0.01335 Eigenvalues --- 0.01359 0.01368 0.01697 0.01917 0.01988 Eigenvalues --- 0.02091 0.02108 0.02176 0.02313 0.02461 Eigenvalues --- 0.03640 0.05239 0.06132 0.06809 0.07242 Eigenvalues --- 0.07489 0.07625 0.07702 0.08394 0.10638 Eigenvalues --- 0.13598 0.13815 0.22542 0.34864 0.34932 Eigenvalues --- 0.35127 0.35183 0.35481 0.35652 0.35707 Eigenvalues --- 0.35707 0.35787 0.35894 0.42001 0.43707 Eigenvalues --- 0.50727 0.578741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14326 -0.00087 0.00496 0.14327 -0.00001 R6 R7 R8 R9 R10 1 0.00000 0.00088 -0.00497 -0.14328 0.00497 R11 R12 R13 R14 R15 1 -0.00088 0.14325 0.00001 -0.00496 0.00087 R16 A1 A2 A3 A4 1 0.00001 0.12807 -0.00865 -0.02240 0.00162 A5 A6 A7 A8 A9 1 0.02600 -0.02767 0.27323 -0.12939 0.00801 A10 A11 A12 A13 A14 1 -0.07809 0.00304 0.02154 -0.27323 -0.00305 A15 A16 A17 A18 A19 1 0.07809 -0.00801 0.12939 -0.02154 -0.00162 A20 A21 A22 A23 A24 1 0.02767 -0.02600 0.00865 -0.12807 0.02240 A25 A26 A27 A28 A29 1 -0.27363 0.07814 -0.00247 0.27364 0.00246 A30 D1 D2 D3 D4 1 -0.07813 -0.15935 -0.15389 0.02916 0.03462 D5 D6 D7 D8 D9 1 -0.16187 -0.15891 0.02896 -0.15705 -0.15409 D10 D11 D12 D13 D14 1 0.03378 -0.12157 -0.05877 0.01399 0.01400 D15 D16 D17 D18 D19 1 0.07679 0.14955 -0.05878 0.00402 0.07678 D20 D21 D22 D23 D24 1 -0.16187 -0.15705 0.02896 0.03378 -0.15890 D25 D26 D27 D28 D29 1 -0.15409 0.02915 -0.15935 0.03461 -0.15388 D30 D31 D32 D33 D34 1 -0.16379 -0.15833 -0.12333 -0.05950 0.01320 D35 D36 D37 D38 D39 1 0.01320 0.07703 0.14973 -0.05949 0.00434 D40 D41 D42 1 0.07704 -0.16379 -0.15833 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02974 -0.14326 0.00000 -0.14355 2 R2 0.00170 -0.00087 -0.00653 0.00396 3 R3 0.00122 0.00496 0.00000 0.00595 4 R4 -0.02994 0.14327 0.00000 0.00695 5 R5 -0.00007 -0.00001 0.00000 0.01335 6 R6 0.65469 0.00000 -0.00187 0.01359 7 R7 -0.00186 0.00088 0.00000 0.01368 8 R8 -0.00140 -0.00497 0.00016 0.01697 9 R9 -0.02994 -0.14328 -0.00015 0.01917 10 R10 -0.00140 0.00497 0.00000 0.01988 11 R11 -0.00186 -0.00088 0.00000 0.02091 12 R12 0.02974 0.14325 -0.00006 0.02108 13 R13 -0.00007 0.00001 0.00150 0.02176 14 R14 0.00122 -0.00496 0.00000 0.02313 15 R15 0.00170 0.00087 0.00000 0.02461 16 R16 -0.65954 0.00001 -0.00188 0.03640 17 A1 -0.00098 0.12807 -0.00195 0.05239 18 A2 -0.01243 -0.00865 -0.00064 0.06132 19 A3 -0.01663 -0.02240 0.00000 0.06809 20 A4 0.00006 0.00162 -0.00053 0.07242 21 A5 0.00951 0.02600 0.00000 0.07489 22 A6 -0.00987 -0.02767 0.00157 0.07625 23 A7 -0.07520 0.27323 0.00000 0.07702 24 A8 0.00246 -0.12939 -0.00596 0.08394 25 A9 0.01209 0.00801 0.00000 0.10638 26 A10 0.01612 -0.07809 -0.00006 0.13598 27 A11 -0.00636 0.00304 0.00000 0.13815 28 A12 0.01660 0.02154 0.00243 0.22542 29 A13 -0.07520 -0.27323 0.00000 0.34864 30 A14 -0.00636 -0.00305 -0.00003 0.34932 31 A15 0.01612 0.07809 0.00000 0.35127 32 A16 0.01209 -0.00801 -0.00006 0.35183 33 A17 0.00246 0.12939 0.00000 0.35481 34 A18 0.01660 -0.02154 -0.00056 0.35652 35 A19 0.00006 -0.00162 -0.00001 0.35707 36 A20 -0.00988 0.02767 0.00000 0.35707 37 A21 0.00951 -0.02600 0.00000 0.35787 38 A22 -0.01243 0.00865 -0.00077 0.35894 39 A23 -0.00098 -0.12807 0.00000 0.42001 40 A24 -0.01663 0.02240 0.00050 0.43707 41 A25 0.07431 -0.27363 0.00581 0.50727 42 A26 -0.01500 0.07814 0.00000 0.57874 43 A27 0.00577 -0.00247 0.000001000.00000 44 A28 0.07431 0.27364 0.000001000.00000 45 A29 0.00577 0.00246 0.000001000.00000 46 A30 -0.01500 -0.07813 0.000001000.00000 47 D1 0.05518 -0.15935 0.000001000.00000 48 D2 0.05806 -0.15389 0.000001000.00000 49 D3 -0.01028 0.02916 0.000001000.00000 50 D4 -0.00741 0.03462 0.000001000.00000 51 D5 0.06341 -0.16187 0.000001000.00000 52 D6 0.05842 -0.15891 0.000001000.00000 53 D7 -0.00751 0.02896 0.000001000.00000 54 D8 0.06425 -0.15705 0.000001000.00000 55 D9 0.05926 -0.15409 0.000001000.00000 56 D10 -0.00667 0.03378 0.000001000.00000 57 D11 0.00000 -0.12157 0.000001000.00000 58 D12 0.03818 -0.05877 0.000001000.00000 59 D13 0.08946 0.01399 0.000001000.00000 60 D14 -0.08946 0.01400 0.000001000.00000 61 D15 -0.05128 0.07679 0.000001000.00000 62 D16 0.00000 0.14955 0.000001000.00000 63 D17 -0.03817 -0.05878 0.000001000.00000 64 D18 0.00000 0.00402 0.000001000.00000 65 D19 0.05129 0.07678 0.000001000.00000 66 D20 -0.06341 -0.16187 0.000001000.00000 67 D21 -0.06425 -0.15705 0.000001000.00000 68 D22 0.00750 0.02896 0.000001000.00000 69 D23 0.00666 0.03378 0.000001000.00000 70 D24 -0.05842 -0.15890 0.000001000.00000 71 D25 -0.05926 -0.15409 0.000001000.00000 72 D26 0.01028 0.02915 0.000001000.00000 73 D27 -0.05518 -0.15935 0.000001000.00000 74 D28 0.00741 0.03461 0.000001000.00000 75 D29 -0.05805 -0.15388 0.000001000.00000 76 D30 0.06064 -0.16379 0.000001000.00000 77 D31 0.06351 -0.15833 0.000001000.00000 78 D32 0.00000 -0.12333 0.000001000.00000 79 D33 0.03873 -0.05950 0.000001000.00000 80 D34 0.08944 0.01320 0.000001000.00000 81 D35 -0.08944 0.01320 0.000001000.00000 82 D36 -0.05070 0.07703 0.000001000.00000 83 D37 0.00000 0.14973 0.000001000.00000 84 D38 -0.03874 -0.05949 0.000001000.00000 85 D39 0.00000 0.00434 0.000001000.00000 86 D40 0.05070 0.07704 0.000001000.00000 87 D41 -0.06064 -0.16379 0.000001000.00000 88 D42 -0.06351 -0.15833 0.000001000.00000 RFO step: Lambda0=2.300562518D-12 Lambda=-5.46813645D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.03817526 RMS(Int)= 0.00078409 Iteration 2 RMS(Cart)= 0.00069278 RMS(Int)= 0.00023489 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00023489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62197 0.00228 0.00000 0.00056 0.00022 2.62219 R2 2.03236 -0.00009 0.00000 0.00122 0.00122 2.03357 R3 2.02864 -0.00006 0.00000 0.00254 0.00254 2.03119 R4 2.62125 0.00189 0.00000 0.00042 0.00030 2.62154 R5 2.03311 0.00001 0.00000 0.00037 0.00037 2.03348 R6 5.96594 -0.00253 0.00000 -0.04990 -0.04959 5.91635 R7 2.03269 -0.00010 0.00000 0.00098 0.00098 2.03367 R8 2.02910 -0.00007 0.00000 0.00211 0.00211 2.03121 R9 2.62125 0.00189 0.00000 0.00042 0.00030 2.62154 R10 2.02910 -0.00007 0.00000 0.00211 0.00211 2.03121 R11 2.03269 -0.00010 0.00000 0.00098 0.00098 2.03367 R12 2.62197 0.00228 0.00000 0.00056 0.00022 2.62219 R13 2.03311 0.00001 0.00000 0.00037 0.00037 2.03348 R14 2.02864 -0.00006 0.00000 0.00254 0.00254 2.03119 R15 2.03236 -0.00009 0.00000 0.00122 0.00122 2.03357 R16 6.04604 -0.00604 0.00000 -0.16807 -0.16796 5.87808 A1 2.07778 0.00183 0.00000 0.00395 0.00403 2.08181 A2 2.08216 -0.00060 0.00000 -0.00905 -0.00933 2.07283 A3 1.99956 -0.00085 0.00000 -0.02113 -0.02190 1.97766 A4 2.10805 0.00023 0.00000 -0.00698 -0.00742 2.10063 A5 2.06111 -0.00004 0.00000 0.00153 0.00162 2.06272 A6 2.06307 -0.00011 0.00000 -0.00013 0.00001 2.06308 A7 1.01598 -0.00277 0.00000 -0.02551 -0.02550 0.99048 A8 2.08168 0.00183 0.00000 0.00258 0.00227 2.08395 A9 2.07849 -0.00057 0.00000 -0.00426 -0.00398 2.07452 A10 2.45849 -0.00029 0.00000 -0.01086 -0.01092 2.44757 A11 1.66810 0.00157 0.00000 0.05147 0.05111 1.71921 A12 1.99215 -0.00073 0.00000 -0.01515 -0.01552 1.97663 A13 1.01598 -0.00277 0.00000 -0.02551 -0.02550 0.99048 A14 1.66811 0.00157 0.00000 0.05146 0.05110 1.71921 A15 2.45848 -0.00029 0.00000 -0.01085 -0.01091 2.44757 A16 2.07850 -0.00057 0.00000 -0.00426 -0.00398 2.07451 A17 2.08168 0.00183 0.00000 0.00258 0.00227 2.08395 A18 1.99215 -0.00073 0.00000 -0.01515 -0.01552 1.97663 A19 2.10805 0.00023 0.00000 -0.00699 -0.00742 2.10063 A20 2.06307 -0.00011 0.00000 -0.00013 0.00001 2.06308 A21 2.06111 -0.00004 0.00000 0.00153 0.00162 2.06272 A22 2.08216 -0.00060 0.00000 -0.00905 -0.00932 2.07283 A23 2.07778 0.00183 0.00000 0.00395 0.00403 2.08181 A24 1.99956 -0.00085 0.00000 -0.02112 -0.02190 1.97766 A25 1.00620 -0.00237 0.00000 -0.01098 -0.01134 0.99486 A26 2.44916 -0.00043 0.00000 -0.00293 -0.00300 2.44617 A27 1.67156 0.00164 0.00000 0.04817 0.04820 1.71976 A28 1.00619 -0.00237 0.00000 -0.01097 -0.01133 0.99486 A29 1.67156 0.00164 0.00000 0.04817 0.04820 1.71976 A30 2.44917 -0.00043 0.00000 -0.00294 -0.00300 2.44616 D1 3.11020 -0.00072 0.00000 -0.00643 -0.00673 3.10346 D2 0.31210 -0.00095 0.00000 0.01173 0.01153 0.32363 D3 -0.57279 -0.00024 0.00000 -0.06558 -0.06532 -0.63811 D4 2.91230 -0.00046 0.00000 -0.04741 -0.04706 2.86524 D5 -0.78448 -0.00046 0.00000 0.01032 0.01058 -0.77389 D6 -3.12883 0.00096 0.00000 0.02862 0.02872 -3.10011 D7 0.57065 0.00016 0.00000 0.06615 0.06612 0.63677 D8 2.01324 -0.00022 0.00000 -0.00755 -0.00737 2.00587 D9 -0.33111 0.00120 0.00000 0.01074 0.01076 -0.32035 D10 -2.91482 0.00040 0.00000 0.04827 0.04817 -2.86665 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.03074 -0.00101 0.00000 -0.03273 -0.03305 -1.06378 D13 1.42045 0.00005 0.00000 0.02028 0.02011 1.44056 D14 -1.42045 -0.00005 0.00000 -0.02028 -0.02012 -1.44056 D15 0.69040 -0.00106 0.00000 -0.05301 -0.05316 0.63725 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 1.03074 0.00101 0.00000 0.03273 0.03304 1.06378 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.69040 0.00106 0.00000 0.05301 0.05316 -0.63725 D20 0.78448 0.00046 0.00000 -0.01033 -0.01059 0.77389 D21 -2.01324 0.00022 0.00000 0.00755 0.00736 -2.00587 D22 -0.57065 -0.00016 0.00000 -0.06615 -0.06612 -0.63677 D23 2.91482 -0.00040 0.00000 -0.04827 -0.04816 2.86665 D24 3.12883 -0.00096 0.00000 -0.02861 -0.02871 3.10011 D25 0.33111 -0.00120 0.00000 -0.01074 -0.01076 0.32035 D26 0.57279 0.00024 0.00000 0.06558 0.06532 0.63811 D27 -3.11020 0.00073 0.00000 0.00644 0.00674 -3.10346 D28 -2.91230 0.00046 0.00000 0.04742 0.04706 -2.86524 D29 -0.31210 0.00095 0.00000 -0.01173 -0.01152 -0.32362 D30 0.77734 0.00081 0.00000 0.00023 0.00011 0.77745 D31 -2.02076 0.00058 0.00000 0.01839 0.01837 -2.00238 D32 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D33 1.02608 0.00122 0.00000 0.04078 0.04094 1.06701 D34 -1.43373 0.00052 0.00000 -0.00455 -0.00471 -1.43844 D35 1.43374 -0.00052 0.00000 0.00454 0.00471 1.43844 D36 -0.68178 0.00070 0.00000 0.04533 0.04565 -0.63614 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -1.02607 -0.00122 0.00000 -0.04079 -0.04095 -1.06702 D39 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D40 0.68179 -0.00070 0.00000 -0.04533 -0.04565 0.63614 D41 -0.77734 -0.00081 0.00000 -0.00023 -0.00012 -0.77746 D42 2.02076 -0.00058 0.00000 -0.01840 -0.01838 2.00238 Item Value Threshold Converged? Maximum Force 0.006044 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.098053 0.001800 NO RMS Displacement 0.038179 0.001200 NO Predicted change in Energy=-2.074157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356666 -0.525523 0.549687 2 6 0 0.691943 -1.118107 -0.514468 3 6 0 0.144703 -0.336941 -1.521842 4 6 0 -0.144705 0.336941 1.521842 5 6 0 -0.691944 1.118108 0.514468 6 6 0 -1.356663 0.525522 -0.549689 7 1 0 1.743642 -1.145584 1.339502 8 1 0 0.316475 -2.118294 -0.385708 9 1 0 -0.316477 2.118295 0.385708 10 1 0 -1.953401 -0.349052 -0.364371 11 1 0 -1.743636 1.145582 -1.339506 12 1 0 1.953406 0.349050 0.364366 13 1 0 -0.400759 -0.809962 -2.319885 14 1 0 0.666645 0.550008 -1.832074 15 1 0 -0.666649 -0.550007 1.832072 16 1 0 0.400753 0.809963 2.319888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387602 0.000000 3 C 2.407416 1.387261 0.000000 4 C 1.985711 2.638884 3.130797 0.000000 5 C 2.626703 2.823917 2.638882 1.387262 0.000000 6 C 3.110543 2.626698 1.985704 2.407415 1.387602 7 H 1.076119 2.131673 3.376063 2.407693 3.425939 8 H 2.119878 1.076071 2.119794 3.143186 3.507352 9 H 3.133061 3.507353 3.143186 2.119794 1.076071 10 H 3.438486 2.758952 2.396231 2.701808 2.125133 11 H 3.996688 3.425933 2.407684 3.376062 2.131673 12 H 1.074858 2.125132 2.701808 2.396241 2.758959 13 H 3.376965 2.132717 1.076174 4.017439 3.440319 14 H 2.702902 2.125872 1.074870 3.457230 2.770335 15 H 2.395604 2.770336 3.457228 1.074870 2.125871 16 H 2.414727 3.440323 4.017442 1.076174 2.132717 6 7 8 9 10 6 C 0.000000 7 H 3.996690 0.000000 8 H 3.133056 2.441172 0.000000 9 H 2.119878 3.975767 4.352516 0.000000 10 H 1.074858 4.147984 2.878021 3.054495 0.000000 11 H 1.076119 4.958592 3.975760 2.441171 1.796892 12 H 3.438487 1.796892 3.054495 2.878029 4.035039 13 H 2.414718 4.254669 2.442784 3.987735 2.539127 14 H 2.395597 3.754177 3.055230 2.888704 3.134820 15 H 2.702900 2.531174 2.888703 3.055229 2.553522 16 H 3.376965 2.566841 3.987737 2.442786 3.753745 11 12 13 14 15 11 H 0.000000 12 H 4.147983 0.000000 13 H 2.566829 3.753745 0.000000 14 H 2.531162 2.553524 1.796338 0.000000 15 H 3.754175 3.134829 4.168575 4.051379 0.000000 16 H 4.254669 2.539142 4.979365 4.168580 1.796338 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 0.558337 1.428632 -0.257185 2 6 0 1.321114 0.406096 0.288738 3 6 0 1.276615 -0.869133 -0.255600 4 6 0 -1.276617 0.869132 0.255602 5 6 0 -1.321115 -0.406097 -0.288737 6 6 0 -0.558334 -1.428630 0.257183 7 1 0 0.578899 2.402427 0.200346 8 1 0 1.665913 0.514707 1.302269 9 1 0 -1.665916 -0.514708 -1.302268 10 1 0 -0.425520 -1.462279 1.323273 11 1 0 -0.578893 -2.402424 -0.200350 12 1 0 0.425527 1.462280 -1.323275 13 1 0 1.844710 -1.659583 0.203320 14 1 0 1.185743 -0.975455 -1.321332 15 1 0 -1.185745 0.975451 1.321334 16 1 0 -1.844716 1.659581 -0.203315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897884 4.1669867 2.5288773 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2304010294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618361882 A.U. after 12 cycles Convg = 0.6817D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001936317 -0.003489627 0.001958627 2 6 0.004726151 -0.006802130 -0.002796150 3 6 -0.001132035 -0.002250902 -0.001708936 4 6 0.001131081 0.002251794 0.001708799 5 6 -0.004725081 0.006801851 0.002797435 6 6 -0.001936363 0.003488980 -0.001960006 7 1 0.000720033 -0.001306124 -0.001124302 8 1 0.000091337 0.000140900 -0.000087000 9 1 -0.000091324 -0.000140917 0.000087019 10 1 0.001478028 -0.001064651 -0.000570174 11 1 -0.000720443 0.001306174 0.001124529 12 1 -0.001478505 0.001064925 0.000570509 13 1 0.000905530 -0.001369472 0.000076983 14 1 -0.000973628 0.000970005 0.001288849 15 1 0.000974085 -0.000970201 -0.001289019 16 1 -0.000905182 0.001369395 -0.000077163 ------------------------------------------------------------------- Cartesian Forces: Max 0.006802130 RMS 0.002225556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008740698 RMS 0.002252795 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- 0.02247 -0.01050 0.00595 0.00695 0.01331 Eigenvalues --- 0.01369 0.01391 0.01698 0.01986 0.01991 Eigenvalues --- 0.02087 0.02104 -0.14326 0.02319 0.02454 Eigenvalues --- 0.03548 0.05584 0.06161 0.06792 0.07258 Eigenvalues --- 0.07494 0.07637 0.07702 0.10646 0.13500 Eigenvalues --- 0.13738 0.13854 0.22817 0.34864 0.34932 Eigenvalues --- 0.35127 0.35183 0.35481 0.35653 0.35707 Eigenvalues --- 0.35707 0.35787 0.35910 0.41984 0.43725 Eigenvalues --- 0.51456 0.578741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01056 -0.00193 0.00039 0.01946 -0.00036 R6 R7 R8 R9 R10 1 0.71115 -0.00087 -0.00244 0.01946 -0.00244 R11 R12 R13 R14 R15 1 -0.00086 -0.01056 -0.00036 0.00039 -0.00193 R16 A1 A2 A3 A4 1 -0.36976 0.02761 -0.01636 -0.02921 0.01664 A5 A6 A7 A8 A9 1 0.00623 -0.01554 -0.06117 -0.05883 0.00334 A10 A11 A12 A13 A14 1 0.05087 -0.02185 0.04665 -0.06118 -0.02180 A15 A16 A17 A18 A19 1 0.05090 0.00331 -0.05885 0.04664 0.01663 A20 A21 A22 A23 A24 1 -0.01554 0.00624 -0.01634 0.02763 -0.02920 A25 A26 A27 A28 A29 1 0.07017 -0.09075 0.06745 0.07019 0.06739 A30 D1 D2 D3 D4 1 -0.09075 -0.01548 -0.03468 -0.05752 -0.07672 D5 D6 D7 D8 D9 1 0.00327 -0.07027 -0.06976 0.02689 -0.04665 D10 D11 D12 D13 D14 1 -0.04614 0.00000 0.03036 0.19120 -0.19115 D15 D16 D17 D18 D19 1 -0.16079 0.00005 -0.03043 -0.00007 0.16076 D20 D21 D22 D23 D24 1 -0.00328 -0.02691 0.06966 0.04603 0.07029 D25 D26 D27 D28 D29 1 0.04666 0.05744 0.01549 0.07665 0.03469 D30 D31 D32 D33 D34 1 0.09259 0.07340 0.00000 0.07721 0.16899 D35 D36 D37 D38 D39 1 -0.16895 -0.09174 0.00004 -0.07727 -0.00006 D40 D41 D42 1 0.09172 -0.09259 -0.07338 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 0.8451 Tangent TS vect // Eig F Eigenval 1 R1 0.02924 -0.01056 0.00010 0.02247 2 R2 0.00181 -0.00193 0.00346 -0.01050 3 R3 0.00134 0.00039 0.00000 0.00595 4 R4 -0.02924 0.01946 0.00000 0.00695 5 R5 0.00003 -0.00036 0.00000 0.01331 6 R6 0.65904 0.71115 0.00000 0.01369 7 R7 -0.00175 -0.00087 0.00035 0.01391 8 R8 -0.00128 -0.00244 0.00011 0.01698 9 R9 -0.02924 0.01946 0.00000 0.01986 10 R10 -0.00128 -0.00244 -0.00074 0.01991 11 R11 -0.00175 -0.00086 0.00000 0.02087 12 R12 0.02924 -0.01056 0.00005 0.02104 13 R13 0.00003 -0.00036 0.00000 -0.14326 14 R14 0.00134 0.00039 0.00000 0.02319 15 R15 0.00181 -0.00193 0.00000 0.02454 16 R16 -0.65671 -0.36976 -0.00161 0.03548 17 A1 -0.00088 0.02761 -0.00216 0.05584 18 A2 -0.01466 -0.01636 -0.00028 0.06161 19 A3 -0.01698 -0.02921 0.00000 0.06792 20 A4 -0.00007 0.01664 0.00026 0.07258 21 A5 0.01027 0.00623 0.00000 0.07494 22 A6 -0.01005 -0.01554 0.00054 0.07637 23 A7 -0.07217 -0.06117 0.00000 0.07702 24 A8 0.00046 -0.05883 0.00000 0.10646 25 A9 0.01474 0.00334 -0.00036 0.13500 26 A10 0.01529 0.05087 -0.00001 0.13738 27 A11 -0.00880 -0.02185 0.01735 0.13854 28 A12 0.01698 0.04665 -0.00640 0.22817 29 A13 -0.07217 -0.06118 0.00000 0.34864 30 A14 -0.00880 -0.02180 0.00014 0.34932 31 A15 0.01529 0.05090 0.00000 0.35127 32 A16 0.01474 0.00331 0.00001 0.35183 33 A17 0.00046 -0.05885 0.00000 0.35481 34 A18 0.01698 0.04664 0.00081 0.35653 35 A19 -0.00007 0.01663 -0.00004 0.35707 36 A20 -0.01005 -0.01554 0.00000 0.35707 37 A21 0.01027 0.00624 0.00000 0.35787 38 A22 -0.01466 -0.01634 0.00116 0.35910 39 A23 -0.00088 0.02763 0.00000 0.41984 40 A24 -0.01698 -0.02920 -0.00060 0.43725 41 A25 0.07273 0.07017 -0.00904 0.51456 42 A26 -0.01570 -0.09075 0.00000 0.57874 43 A27 0.00905 0.06745 0.000001000.00000 44 A28 0.07273 0.07019 0.000001000.00000 45 A29 0.00905 0.06739 0.000001000.00000 46 A30 -0.01570 -0.09075 0.000001000.00000 47 D1 0.05670 -0.01548 0.000001000.00000 48 D2 0.05829 -0.03468 0.000001000.00000 49 D3 -0.00730 -0.05752 0.000001000.00000 50 D4 -0.00571 -0.07672 0.000001000.00000 51 D5 0.06238 0.00327 0.000001000.00000 52 D6 0.05542 -0.07027 0.000001000.00000 53 D7 -0.00870 -0.06976 0.000001000.00000 54 D8 0.06491 0.02689 0.000001000.00000 55 D9 0.05795 -0.04665 0.000001000.00000 56 D10 -0.00616 -0.04614 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.03766 0.03036 0.000001000.00000 59 D13 0.08822 0.19120 0.000001000.00000 60 D14 -0.08822 -0.19115 0.000001000.00000 61 D15 -0.05055 -0.16079 0.000001000.00000 62 D16 0.00000 0.00005 0.000001000.00000 63 D17 -0.03766 -0.03043 0.000001000.00000 64 D18 0.00000 -0.00007 0.000001000.00000 65 D19 0.05056 0.16076 0.000001000.00000 66 D20 -0.06238 -0.00328 0.000001000.00000 67 D21 -0.06491 -0.02691 0.000001000.00000 68 D22 0.00869 0.06966 0.000001000.00000 69 D23 0.00616 0.04603 0.000001000.00000 70 D24 -0.05542 0.07029 0.000001000.00000 71 D25 -0.05795 0.04666 0.000001000.00000 72 D26 0.00730 0.05744 0.000001000.00000 73 D27 -0.05670 0.01549 0.000001000.00000 74 D28 0.00571 0.07665 0.000001000.00000 75 D29 -0.05829 0.03469 0.000001000.00000 76 D30 0.06372 0.09259 0.000001000.00000 77 D31 0.06531 0.07340 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.03722 0.07721 0.000001000.00000 80 D34 0.08798 0.16899 0.000001000.00000 81 D35 -0.08798 -0.16895 0.000001000.00000 82 D36 -0.05076 -0.09174 0.000001000.00000 83 D37 0.00000 0.00004 0.000001000.00000 84 D38 -0.03723 -0.07727 0.000001000.00000 85 D39 0.00000 -0.00006 0.000001000.00000 86 D40 0.05075 0.09172 0.000001000.00000 87 D41 -0.06371 -0.09259 0.000001000.00000 88 D42 -0.06531 -0.07338 0.000001000.00000 RFO step: Lambda0=2.247532127D-02 Lambda=-1.17926088D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03747189 RMS(Int)= 0.00147920 Iteration 2 RMS(Cart)= 0.00223870 RMS(Int)= 0.00024547 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00024547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62219 -0.00239 0.00000 0.00322 0.00316 2.62534 R2 2.03357 0.00019 0.00000 0.00061 0.00061 2.03418 R3 2.03119 -0.00005 0.00000 -0.00010 -0.00010 2.03108 R4 2.62154 -0.00195 0.00000 -0.00577 -0.00580 2.61575 R5 2.03348 -0.00017 0.00000 0.00010 0.00010 2.03358 R6 5.91635 0.00655 0.00000 -0.21348 -0.21348 5.70287 R7 2.03367 0.00009 0.00000 0.00029 0.00029 2.03396 R8 2.03121 -0.00004 0.00000 0.00074 0.00074 2.03195 R9 2.62154 -0.00195 0.00000 -0.00577 -0.00580 2.61574 R10 2.03121 -0.00004 0.00000 0.00074 0.00074 2.03195 R11 2.03367 0.00009 0.00000 0.00029 0.00029 2.03396 R12 2.62219 -0.00239 0.00000 0.00322 0.00316 2.62534 R13 2.03348 -0.00017 0.00000 0.00010 0.00010 2.03358 R14 2.03119 -0.00005 0.00000 -0.00010 -0.00010 2.03108 R15 2.03357 0.00019 0.00000 0.00061 0.00061 2.03418 R16 5.87808 0.00874 0.00000 0.11021 0.11028 5.98836 A1 2.08181 -0.00337 0.00000 -0.00853 -0.00785 2.07396 A2 2.07283 0.00059 0.00000 0.00475 0.00425 2.07708 A3 1.97766 0.00145 0.00000 0.00858 0.00839 1.98606 A4 2.10063 -0.00060 0.00000 -0.00514 -0.00522 2.09541 A5 2.06272 0.00013 0.00000 -0.00184 -0.00183 2.06089 A6 2.06308 0.00003 0.00000 0.00466 0.00470 2.06777 A7 0.99048 0.00520 0.00000 0.01866 0.01888 1.00936 A8 2.08395 -0.00348 0.00000 0.01738 0.01791 2.10186 A9 2.07452 0.00050 0.00000 -0.00109 -0.00133 2.07319 A10 2.44757 0.00094 0.00000 -0.01507 -0.01564 2.43193 A11 1.71921 -0.00334 0.00000 0.00669 0.00654 1.72575 A12 1.97663 0.00170 0.00000 -0.01408 -0.01439 1.96224 A13 0.99048 0.00520 0.00000 0.01866 0.01888 1.00936 A14 1.71921 -0.00334 0.00000 0.00667 0.00652 1.72573 A15 2.44757 0.00094 0.00000 -0.01507 -0.01565 2.43192 A16 2.07451 0.00050 0.00000 -0.00108 -0.00132 2.07320 A17 2.08395 -0.00348 0.00000 0.01738 0.01791 2.10186 A18 1.97663 0.00170 0.00000 -0.01408 -0.01438 1.96225 A19 2.10063 -0.00060 0.00000 -0.00514 -0.00522 2.09541 A20 2.06308 0.00003 0.00000 0.00466 0.00469 2.06777 A21 2.06272 0.00013 0.00000 -0.00184 -0.00183 2.06089 A22 2.07283 0.00059 0.00000 0.00474 0.00424 2.07708 A23 2.08181 -0.00337 0.00000 -0.00853 -0.00786 2.07395 A24 1.97766 0.00145 0.00000 0.00858 0.00839 1.98605 A25 0.99486 0.00505 0.00000 -0.02067 -0.02019 0.97467 A26 2.44617 0.00133 0.00000 0.02767 0.02714 2.47331 A27 1.71976 -0.00339 0.00000 -0.02019 -0.02003 1.69972 A28 0.99486 0.00505 0.00000 -0.02068 -0.02019 0.97467 A29 1.71976 -0.00339 0.00000 -0.02017 -0.02002 1.69974 A30 2.44616 0.00133 0.00000 0.02767 0.02714 2.47331 D1 3.10346 0.00046 0.00000 0.00465 0.00472 3.10818 D2 0.32363 0.00181 0.00000 0.01078 0.01084 0.33447 D3 -0.63811 -0.00142 0.00000 0.01614 0.01617 -0.62195 D4 2.86524 -0.00008 0.00000 0.02227 0.02229 2.88753 D5 -0.77389 0.00290 0.00000 -0.00025 -0.00003 -0.77393 D6 -3.10011 -0.00034 0.00000 0.02142 0.02135 -3.07877 D7 0.63677 0.00141 0.00000 0.02212 0.02213 0.65890 D8 2.00587 0.00158 0.00000 -0.00770 -0.00751 1.99836 D9 -0.32035 -0.00166 0.00000 0.01397 0.01386 -0.30648 D10 -2.86665 0.00009 0.00000 0.01467 0.01465 -2.85200 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.06378 0.00183 0.00000 -0.00937 -0.00918 -1.07297 D13 1.44056 0.00032 0.00000 -0.05716 -0.05685 1.38371 D14 -1.44056 -0.00032 0.00000 0.05714 0.05684 -1.38373 D15 0.63725 0.00150 0.00000 0.04778 0.04765 0.68490 D16 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D17 1.06378 -0.00183 0.00000 0.00939 0.00920 1.07298 D18 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D19 -0.63725 -0.00150 0.00000 -0.04777 -0.04765 -0.68489 D20 0.77389 -0.00290 0.00000 0.00026 0.00003 0.77393 D21 -2.00587 -0.00158 0.00000 0.00771 0.00752 -1.99835 D22 -0.63677 -0.00141 0.00000 -0.02208 -0.02210 -0.65887 D23 2.86665 -0.00009 0.00000 -0.01463 -0.01462 2.85203 D24 3.10011 0.00034 0.00000 -0.02143 -0.02135 3.07876 D25 0.32035 0.00166 0.00000 -0.01398 -0.01387 0.30648 D26 0.63811 0.00142 0.00000 -0.01612 -0.01614 0.62197 D27 -3.10346 -0.00047 0.00000 -0.00465 -0.00472 -3.10818 D28 -2.86524 0.00008 0.00000 -0.02225 -0.02227 -2.88751 D29 -0.32362 -0.00181 0.00000 -0.01078 -0.01085 -0.33447 D30 0.77745 -0.00316 0.00000 -0.02846 -0.02848 0.74898 D31 -2.00238 -0.00182 0.00000 -0.02233 -0.02235 -2.02474 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 1.06701 -0.00201 0.00000 -0.02287 -0.02321 1.04380 D34 -1.43844 -0.00051 0.00000 -0.05090 -0.05128 -1.48973 D35 1.43844 0.00051 0.00000 0.05088 0.05127 1.48971 D36 -0.63614 -0.00150 0.00000 0.02802 0.02806 -0.60808 D37 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D38 -1.06702 0.00201 0.00000 0.02288 0.02323 -1.04379 D39 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D40 0.63614 0.00150 0.00000 -0.02801 -0.02806 0.60808 D41 -0.77746 0.00316 0.00000 0.02846 0.02848 -0.74898 D42 2.00238 0.00182 0.00000 0.02233 0.02235 2.02473 Item Value Threshold Converged? Maximum Force 0.008741 0.000450 NO RMS Force 0.002253 0.000300 NO Maximum Displacement 0.110893 0.001800 NO RMS Displacement 0.039140 0.001200 NO Predicted change in Energy= 1.026157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375468 -0.532352 0.578941 2 6 0 0.697109 -1.118015 -0.482617 3 6 0 0.133703 -0.325072 -1.467403 4 6 0 -0.133705 0.325071 1.467403 5 6 0 -0.697110 1.118015 0.482617 6 6 0 -1.375470 0.532354 -0.578942 7 1 0 1.778975 -1.165958 1.349950 8 1 0 0.325047 -2.119698 -0.355150 9 1 0 -0.325043 2.119696 0.355149 10 1 0 -1.953326 -0.356349 -0.401486 11 1 0 -1.778973 1.165967 -1.349947 12 1 0 1.953305 0.356365 0.401492 13 1 0 -0.442200 -0.768569 -2.261207 14 1 0 0.659542 0.557220 -1.785584 15 1 0 -0.659526 -0.557237 1.785569 16 1 0 0.442203 0.768560 2.261206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389272 0.000000 3 C 2.402597 1.384193 0.000000 4 C 1.949908 2.564240 3.017827 0.000000 5 C 2.651144 2.806306 2.564241 1.384192 0.000000 6 C 3.168903 2.651147 1.949909 2.402597 1.389272 7 H 1.076443 2.128622 3.369197 2.428025 3.478476 8 H 2.120278 1.076125 2.120000 3.083674 3.497062 9 H 3.158350 3.497058 3.083672 2.119999 1.076125 10 H 3.474634 2.758899 2.343683 2.695941 2.129193 11 H 4.068832 3.478479 2.428029 3.369195 2.128619 12 H 1.074803 2.129195 2.695937 2.343664 2.758875 13 H 3.380260 2.140916 1.076326 3.897916 3.339573 14 H 2.700129 2.122628 1.075260 3.356346 2.701801 15 H 2.365961 2.701777 3.356329 1.075260 2.122632 16 H 2.322363 3.339567 3.897914 1.076326 2.140919 6 7 8 9 10 6 C 0.000000 7 H 4.068834 0.000000 8 H 3.158357 2.435342 0.000000 9 H 2.120277 4.026418 4.347367 0.000000 10 H 1.074803 4.201555 2.881411 3.058529 0.000000 11 H 1.076443 5.038483 4.026427 2.435336 1.802061 12 H 3.474617 1.802063 3.058532 2.881381 4.051482 13 H 2.322371 4.258167 2.459120 3.898861 2.431458 14 H 2.365983 3.748873 3.053509 2.827274 3.094740 15 H 2.700129 2.550802 2.827251 3.053514 2.549016 16 H 3.380262 2.521846 3.898856 2.459124 3.754186 11 12 13 14 15 11 H 0.000000 12 H 4.201535 0.000000 13 H 2.521861 3.754183 0.000000 14 H 2.550824 2.549013 1.788230 0.000000 15 H 3.748874 3.094709 4.058114 3.966748 0.000000 16 H 4.258167 2.431434 4.857690 4.058129 1.788233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559488 -0.118682 0.253767 2 6 0 0.939248 1.004247 -0.279536 3 6 0 -0.247387 1.464847 0.264279 4 6 0 0.247387 -1.464847 -0.264280 5 6 0 -0.939247 -1.004247 0.279535 6 6 0 -1.559489 0.118681 -0.253766 7 1 0 2.465036 -0.478081 -0.203992 8 1 0 1.186027 1.288448 -1.287690 9 1 0 -1.186023 -1.288446 1.287692 10 1 0 -1.514648 0.284381 -1.314772 11 1 0 -2.465037 0.478075 0.204000 12 1 0 1.514626 -0.284396 1.314770 13 1 0 -0.762924 2.298908 -0.179615 14 1 0 -0.379726 1.421080 1.330466 15 1 0 0.379743 -1.421058 -1.330464 16 1 0 0.762932 -2.298904 0.179611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6760529 4.2079625 2.5662664 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4712169784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615370711 A.U. after 12 cycles Convg = 0.5006D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001825025 -0.002233647 -0.005725010 2 6 0.005914198 -0.009510253 -0.004995798 3 6 -0.003206575 0.000291512 -0.014992052 4 6 0.003205463 -0.000292265 0.014991063 5 6 -0.005912692 0.009509946 0.004998240 6 6 0.001825547 0.002234140 0.005723161 7 1 -0.001069182 0.000695341 0.000766043 8 1 0.000123460 0.000231792 0.000000258 9 1 -0.000123517 -0.000231716 0.000000030 10 1 -0.000828082 0.000824117 0.000689319 11 1 0.001069238 -0.000695538 -0.000766319 12 1 0.000829457 -0.000825279 -0.000690227 13 1 0.005201792 -0.005131707 -0.001460161 14 1 -0.000158927 0.000438829 0.001302025 15 1 0.000157188 -0.000437225 -0.001301021 16 1 -0.005202343 0.005131954 0.001460448 ------------------------------------------------------------------- Cartesian Forces: Max 0.014992052 RMS 0.004509919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024899454 RMS 0.004074321 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 Eigenvalues --- -0.14324 -0.01898 0.00595 0.00695 0.01239 Eigenvalues --- 0.01327 0.01368 0.01696 0.01966 0.01986 Eigenvalues --- 0.02088 0.02102 0.02316 0.02447 0.03421 Eigenvalues --- 0.04807 0.06102 0.06618 0.06789 0.07491 Eigenvalues --- 0.07557 0.07694 0.08798 0.10628 0.13453 Eigenvalues --- 0.13701 0.15025 0.24394 0.34864 0.34938 Eigenvalues --- 0.35127 0.35184 0.35480 0.35682 0.35707 Eigenvalues --- 0.35712 0.35787 0.35923 0.41981 0.43681 Eigenvalues --- 0.52310 0.578731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14314 -0.00084 0.00495 0.14320 -0.00003 R6 R7 R8 R9 R10 1 -0.00006 0.00089 -0.00498 -0.14320 0.00498 R11 R12 R13 R14 R15 1 -0.00089 0.14313 0.00003 -0.00495 0.00084 R16 A1 A2 A3 A4 1 0.00001 0.13671 -0.00506 -0.02393 0.00195 A5 A6 A7 A8 A9 1 0.02544 -0.02776 0.27376 -0.12362 -0.00391 A10 A11 A12 A13 A14 1 -0.08271 0.00755 0.02092 -0.27375 -0.00754 A15 A16 A17 A18 A19 1 0.08270 0.00390 0.12362 -0.02093 -0.00195 A20 A21 A22 A23 A24 1 0.02776 -0.02544 0.00506 -0.13672 0.02393 A25 A26 A27 A28 A29 1 -0.27326 0.07336 -0.00482 0.27326 0.00482 A30 D1 D2 D3 D4 1 -0.07334 -0.15970 -0.15281 0.02888 0.03577 D5 D6 D7 D8 D9 1 -0.15865 -0.15964 0.03004 -0.15449 -0.15548 D10 D11 D12 D13 D14 1 0.03420 -0.11217 -0.05784 0.01763 0.01765 D15 D16 D17 D18 D19 1 0.07197 0.14744 -0.05783 -0.00351 0.07196 D20 D21 D22 D23 D24 1 -0.15868 -0.15450 0.03000 0.03418 -0.15967 D25 D26 D27 D28 D29 1 -0.15549 0.02890 -0.15970 0.03578 -0.15282 D30 D31 D32 D33 D34 1 -0.16595 -0.15906 -0.12629 -0.06222 0.01393 D35 D36 D37 D38 D39 1 0.01396 0.07803 0.15418 -0.06222 0.00185 D40 D41 D42 1 0.07801 -0.16592 -0.15904 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02918 -0.14314 0.00000 -0.14324 2 R2 0.00153 -0.00084 0.00297 -0.01898 3 R3 0.00104 0.00495 0.00000 0.00595 4 R4 -0.02890 0.14320 0.00000 0.00695 5 R5 -0.00023 -0.00003 -0.00103 0.01239 6 R6 0.64815 -0.00006 0.00000 0.01327 7 R7 -0.00203 0.00089 0.00000 0.01368 8 R8 -0.00158 -0.00498 0.00015 0.01696 9 R9 -0.02890 -0.14320 0.00104 0.01966 10 R10 -0.00158 0.00498 0.00000 0.01986 11 R11 -0.00203 -0.00089 0.00000 0.02088 12 R12 0.02918 0.14313 0.00027 0.02102 13 R13 -0.00023 0.00003 0.00000 0.02316 14 R14 0.00104 -0.00495 0.00000 0.02447 15 R15 0.00153 0.00084 -0.00461 0.03421 16 R16 -0.66761 0.00001 0.00459 0.04807 17 A1 -0.00072 0.13671 -0.00251 0.06102 18 A2 -0.01413 -0.00506 -0.00652 0.06618 19 A3 -0.01685 -0.02393 0.00000 0.06789 20 A4 0.00079 0.00195 0.00000 0.07491 21 A5 0.00960 0.02544 0.00241 0.07557 22 A6 -0.01147 -0.02776 0.00000 0.07694 23 A7 -0.07480 0.27376 0.01154 0.08798 24 A8 0.00069 -0.12362 0.00000 0.10628 25 A9 0.01449 -0.00391 -0.00056 0.13453 26 A10 0.01831 -0.08271 0.00000 0.13701 27 A11 -0.00890 0.00755 0.02042 0.15025 28 A12 0.01700 0.02092 -0.02107 0.24394 29 A13 -0.07480 -0.27375 0.00000 0.34864 30 A14 -0.00890 -0.00754 0.00066 0.34938 31 A15 0.01831 0.08270 0.00000 0.35127 32 A16 0.01449 0.00390 -0.00032 0.35184 33 A17 0.00069 0.12362 0.00000 0.35480 34 A18 0.01700 -0.02093 0.00268 0.35682 35 A19 0.00079 -0.00195 0.00000 0.35707 36 A20 -0.01147 0.02776 -0.00135 0.35712 37 A21 0.00960 -0.02544 0.00000 0.35787 38 A22 -0.01413 0.00506 0.00246 0.35923 39 A23 -0.00072 -0.13672 0.00000 0.41981 40 A24 -0.01685 0.02393 0.00071 0.43681 41 A25 0.06898 -0.27326 -0.01849 0.52310 42 A26 -0.01224 0.07336 0.00000 0.57873 43 A27 0.00802 -0.00482 0.000001000.00000 44 A28 0.06898 0.27326 0.000001000.00000 45 A29 0.00802 0.00482 0.000001000.00000 46 A30 -0.01224 -0.07334 0.000001000.00000 47 D1 0.05039 -0.15970 0.000001000.00000 48 D2 0.05604 -0.15281 0.000001000.00000 49 D3 -0.01292 0.02888 0.000001000.00000 50 D4 -0.00728 0.03577 0.000001000.00000 51 D5 0.06718 -0.15865 0.000001000.00000 52 D6 0.06211 -0.15964 0.000001000.00000 53 D7 -0.00312 0.03004 0.000001000.00000 54 D8 0.06590 -0.15449 0.000001000.00000 55 D9 0.06083 -0.15548 0.000001000.00000 56 D10 -0.00440 0.03420 0.000001000.00000 57 D11 0.00000 -0.11217 0.000001000.00000 58 D12 0.03517 -0.05784 0.000001000.00000 59 D13 0.08630 0.01763 0.000001000.00000 60 D14 -0.08630 0.01765 0.000001000.00000 61 D15 -0.05113 0.07197 0.000001000.00000 62 D16 0.00000 0.14744 0.000001000.00000 63 D17 -0.03517 -0.05783 0.000001000.00000 64 D18 0.00000 -0.00351 0.000001000.00000 65 D19 0.05113 0.07196 0.000001000.00000 66 D20 -0.06718 -0.15868 0.000001000.00000 67 D21 -0.06590 -0.15450 0.000001000.00000 68 D22 0.00311 0.03000 0.000001000.00000 69 D23 0.00439 0.03418 0.000001000.00000 70 D24 -0.06211 -0.15967 0.000001000.00000 71 D25 -0.06083 -0.15549 0.000001000.00000 72 D26 0.01292 0.02890 0.000001000.00000 73 D27 -0.05039 -0.15970 0.000001000.00000 74 D28 0.00728 0.03578 0.000001000.00000 75 D29 -0.05604 -0.15282 0.000001000.00000 76 D30 0.05816 -0.16595 0.000001000.00000 77 D31 0.06381 -0.15906 0.000001000.00000 78 D32 0.00000 -0.12629 0.000001000.00000 79 D33 0.03999 -0.06222 0.000001000.00000 80 D34 0.08969 0.01393 0.000001000.00000 81 D35 -0.08970 0.01396 0.000001000.00000 82 D36 -0.04970 0.07803 0.000001000.00000 83 D37 0.00000 0.15418 0.000001000.00000 84 D38 -0.04000 -0.06222 0.000001000.00000 85 D39 0.00000 0.00185 0.000001000.00000 86 D40 0.04970 0.07801 0.000001000.00000 87 D41 -0.05816 -0.16592 0.000001000.00000 88 D42 -0.06381 -0.15904 0.000001000.00000 RFO step: Lambda0=6.220625404D-11 Lambda=-1.96980813D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.073 Iteration 1 RMS(Cart)= 0.02647688 RMS(Int)= 0.00072648 Iteration 2 RMS(Cart)= 0.00079779 RMS(Int)= 0.00046666 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00046666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 -0.00447 0.00000 0.00271 0.00263 2.62797 R2 2.03418 -0.00026 0.00000 0.00187 0.00187 2.03605 R3 2.03108 -0.00012 0.00000 0.00087 0.00087 2.03196 R4 2.61575 -0.00357 0.00000 0.00168 0.00164 2.61739 R5 2.03358 -0.00026 0.00000 -0.00093 -0.00093 2.03266 R6 5.70287 0.02490 0.00000 -0.01361 -0.01348 5.68939 R7 2.03396 0.00041 0.00000 0.00251 0.00251 2.03647 R8 2.03195 -0.00010 0.00000 0.00120 0.00120 2.03315 R9 2.61574 -0.00357 0.00000 0.00169 0.00165 2.61739 R10 2.03195 -0.00010 0.00000 0.00120 0.00120 2.03315 R11 2.03396 0.00041 0.00000 0.00251 0.00251 2.03647 R12 2.62534 -0.00447 0.00000 0.00270 0.00262 2.62797 R13 2.03358 -0.00026 0.00000 -0.00093 -0.00093 2.03266 R14 2.03108 -0.00012 0.00000 0.00087 0.00087 2.03196 R15 2.03418 -0.00026 0.00000 0.00187 0.00187 2.03605 R16 5.98836 0.00608 0.00000 -0.02840 -0.02842 5.95994 A1 2.07396 -0.00558 0.00000 -0.02216 -0.02291 2.05104 A2 2.07708 0.00030 0.00000 -0.01387 -0.01514 2.06194 A3 1.98606 0.00234 0.00000 -0.01093 -0.01261 1.97344 A4 2.09541 -0.00318 0.00000 -0.01628 -0.01656 2.07885 A5 2.06089 0.00175 0.00000 0.00337 0.00325 2.06414 A6 2.06777 0.00122 0.00000 0.00229 0.00214 2.06992 A7 1.00936 0.00785 0.00000 0.02631 0.02657 1.03593 A8 2.10186 -0.00596 0.00000 -0.01225 -0.01277 2.08908 A9 2.07319 0.00070 0.00000 -0.00942 -0.01065 2.06255 A10 2.43193 0.00191 0.00000 0.00445 0.00435 2.43628 A11 1.72575 -0.00375 0.00000 0.02842 0.02881 1.75456 A12 1.96224 0.00195 0.00000 -0.01692 -0.01773 1.94451 A13 1.00936 0.00785 0.00000 0.02632 0.02658 1.03594 A14 1.72573 -0.00375 0.00000 0.02840 0.02880 1.75452 A15 2.43192 0.00191 0.00000 0.00446 0.00436 2.43628 A16 2.07320 0.00070 0.00000 -0.00941 -0.01064 2.06255 A17 2.10186 -0.00596 0.00000 -0.01225 -0.01277 2.08909 A18 1.96225 0.00195 0.00000 -0.01691 -0.01773 1.94452 A19 2.09541 -0.00318 0.00000 -0.01628 -0.01656 2.07885 A20 2.06777 0.00122 0.00000 0.00229 0.00214 2.06991 A21 2.06089 0.00175 0.00000 0.00337 0.00325 2.06414 A22 2.07708 0.00030 0.00000 -0.01387 -0.01514 2.06193 A23 2.07395 -0.00558 0.00000 -0.02217 -0.02291 2.05104 A24 1.98605 0.00234 0.00000 -0.01093 -0.01261 1.97344 A25 0.97467 0.00975 0.00000 0.02723 0.02751 1.00218 A26 2.47331 -0.00151 0.00000 0.01992 0.01998 2.49329 A27 1.69972 -0.00245 0.00000 0.01646 0.01659 1.71631 A28 0.97467 0.00975 0.00000 0.02722 0.02750 1.00217 A29 1.69974 -0.00245 0.00000 0.01648 0.01660 1.71635 A30 2.47331 -0.00151 0.00000 0.01991 0.01997 2.49327 D1 3.10818 0.00121 0.00000 -0.00404 -0.00461 3.10357 D2 0.33447 0.00158 0.00000 0.02714 0.02659 0.36106 D3 -0.62195 -0.00339 0.00000 -0.09324 -0.09272 -0.71466 D4 2.88753 -0.00302 0.00000 -0.06206 -0.06152 2.82601 D5 -0.77393 0.00184 0.00000 0.04239 0.04243 -0.73150 D6 -3.07877 -0.00410 0.00000 0.02727 0.02744 -3.05133 D7 0.65890 0.00134 0.00000 0.10419 0.10392 0.76282 D8 1.99836 0.00158 0.00000 0.01129 0.01134 2.00969 D9 -0.30648 -0.00436 0.00000 -0.00383 -0.00365 -0.31014 D10 -2.85200 0.00107 0.00000 0.07309 0.07283 -2.77917 D11 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D12 -1.07297 0.00192 0.00000 -0.03347 -0.03317 -1.10614 D13 1.38371 0.00192 0.00000 -0.00670 -0.00651 1.37721 D14 -1.38373 -0.00192 0.00000 0.00667 0.00649 -1.37724 D15 0.68490 0.00000 0.00000 -0.02679 -0.02668 0.65822 D16 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D17 1.07298 -0.00192 0.00000 0.03347 0.03317 1.10615 D18 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D19 -0.68489 0.00000 0.00000 0.02678 0.02666 -0.65823 D20 0.77393 -0.00184 0.00000 -0.04239 -0.04243 0.73149 D21 -1.99835 -0.00158 0.00000 -0.01129 -0.01134 -2.00969 D22 -0.65887 -0.00134 0.00000 -0.10418 -0.10391 -0.76278 D23 2.85203 -0.00107 0.00000 -0.07307 -0.07281 2.77922 D24 3.07876 0.00410 0.00000 -0.02725 -0.02743 3.05134 D25 0.30648 0.00436 0.00000 0.00385 0.00367 0.31015 D26 0.62197 0.00339 0.00000 0.09325 0.09273 0.71470 D27 -3.10818 -0.00121 0.00000 0.00405 0.00463 -3.10355 D28 -2.88751 0.00302 0.00000 0.06207 0.06152 -2.82598 D29 -0.33447 -0.00158 0.00000 -0.02713 -0.02658 -0.36105 D30 0.74898 -0.00020 0.00000 -0.03992 -0.04001 0.70897 D31 -2.02474 0.00017 0.00000 -0.00874 -0.00881 -2.03354 D32 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D33 1.04380 0.00028 0.00000 0.03544 0.03541 1.07922 D34 -1.48973 0.00317 0.00000 -0.01641 -0.01662 -1.50635 D35 1.48971 -0.00317 0.00000 0.01639 0.01660 1.50631 D36 -0.60808 -0.00288 0.00000 0.05184 0.05202 -0.55606 D37 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14157 D38 -1.04379 -0.00029 0.00000 -0.03545 -0.03542 -1.07921 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 0.60808 0.00288 0.00000 -0.05185 -0.05204 0.55604 D41 -0.74898 0.00019 0.00000 0.03992 0.04001 -0.70897 D42 2.02473 -0.00017 0.00000 0.00873 0.00880 2.03353 Item Value Threshold Converged? Maximum Force 0.024899 0.000450 NO RMS Force 0.004074 0.000300 NO Maximum Displacement 0.090020 0.001800 NO RMS Displacement 0.026865 0.001200 NO Predicted change in Energy=-2.265336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364395 -0.536462 0.580802 2 6 0 0.723027 -1.134826 -0.498340 3 6 0 0.134834 -0.332440 -1.461982 4 6 0 -0.134834 0.332423 1.461976 5 6 0 -0.723026 1.134826 0.498345 6 6 0 -1.364401 0.536482 -0.580800 7 1 0 1.781743 -1.184546 1.333576 8 1 0 0.372683 -2.145595 -0.386112 9 1 0 -0.372671 2.145593 0.386125 10 1 0 -1.966766 -0.334305 -0.393494 11 1 0 -1.781734 1.184583 -1.333568 12 1 0 1.966728 0.334346 0.393495 13 1 0 -0.435900 -0.783882 -2.256842 14 1 0 0.680609 0.527146 -1.809536 15 1 0 -0.680588 -0.527189 1.809498 16 1 0 0.435901 0.783846 2.256847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390662 0.000000 3 C 2.392992 1.385063 0.000000 4 C 1.943994 2.594529 3.010696 0.000000 5 C 2.675319 2.869804 2.594547 1.385065 0.000000 6 C 3.153863 2.675336 1.944019 2.392992 1.390659 7 H 1.077432 2.116428 3.354629 2.447641 3.514394 8 H 2.123140 1.075635 2.121698 3.132662 3.569875 9 H 3.201361 3.569871 3.132683 2.121699 1.075635 10 H 3.476601 2.808347 2.357624 2.691332 2.121465 11 H 4.065087 3.514411 2.447668 3.354627 2.116422 12 H 1.075266 2.121469 2.691326 2.357587 2.808298 13 H 3.369644 2.135088 1.077655 3.894404 3.369709 14 H 2.704171 2.117353 1.075896 3.377226 2.768715 15 H 2.385736 2.768659 3.377191 1.075895 2.117361 16 H 2.326895 3.369688 3.894409 1.077655 2.135094 6 7 8 9 10 6 C 0.000000 7 H 4.065094 0.000000 8 H 3.201391 2.422063 0.000000 9 H 2.123137 4.077865 4.423369 0.000000 10 H 1.075266 4.213905 2.958690 3.049399 0.000000 11 H 1.077432 5.042300 4.077900 2.422053 1.795828 12 H 3.476569 1.795830 3.049406 2.958624 4.066795 13 H 2.326927 4.239053 2.451062 3.946023 2.453108 14 H 2.385779 3.744534 3.043764 2.923986 3.123438 15 H 2.704167 2.592623 2.923922 3.043774 2.558247 16 H 3.369646 2.557007 3.945992 2.451069 3.747982 11 12 13 14 15 11 H 0.000000 12 H 4.213860 0.000000 13 H 2.557060 3.747979 0.000000 14 H 2.592662 2.558246 1.779177 0.000000 15 H 3.744535 3.123394 4.081775 4.007728 0.000000 16 H 4.239053 2.453072 4.857077 4.081819 1.779179 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483288 -0.474252 0.248270 2 6 0 1.174466 0.779720 -0.267600 3 6 0 0.101439 1.479407 0.259138 4 6 0 -0.101428 -1.479396 -0.259148 5 6 0 -1.174463 -0.779725 0.267599 6 6 0 -1.483303 0.474245 -0.248260 7 1 0 2.300398 -1.011241 -0.204318 8 1 0 1.503997 1.015933 -1.263894 9 1 0 -1.503983 -1.015946 1.263895 10 1 0 -1.426654 0.612555 -1.313088 11 1 0 -2.300410 1.011221 0.204349 12 1 0 1.426601 -0.612567 1.313095 13 1 0 -0.198169 2.413151 -0.187737 14 1 0 -0.015839 1.500193 1.328420 15 1 0 0.015876 -1.500145 -1.328428 16 1 0 0.198193 -2.413144 0.187709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7016543 4.1363112 2.5361907 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8287744171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.614989223 A.U. after 12 cycles Convg = 0.5514D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004785685 -0.004783172 -0.006196310 2 6 -0.003646146 -0.004454507 0.001088585 3 6 -0.002994952 -0.000047777 -0.022326426 4 6 0.002997516 0.000043830 0.022325361 5 6 0.003646431 0.004454245 -0.001089330 6 6 -0.004787052 0.004786251 0.006197018 7 1 -0.002265224 0.002185322 0.002889239 8 1 -0.000855813 0.000246095 0.000727810 9 1 0.000855696 -0.000245992 -0.000727213 10 1 0.001643555 -0.001583077 -0.001152925 11 1 0.002265694 -0.002185778 -0.002889892 12 1 -0.001641138 0.001581041 0.001151339 13 1 0.004525540 -0.004736848 -0.000968339 14 1 -0.002539012 0.003298426 0.003802096 15 1 0.002536186 -0.003295566 -0.003800284 16 1 -0.004526966 0.004737505 0.000969272 ------------------------------------------------------------------- Cartesian Forces: Max 0.022326426 RMS 0.005506369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017544722 RMS 0.002524940 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.14255 0.00014 0.00595 0.00694 0.01316 Eigenvalues --- 0.01366 0.01674 0.01881 0.01978 0.02072 Eigenvalues --- 0.02079 0.02310 0.02425 0.02447 0.03846 Eigenvalues --- 0.04728 0.06188 0.06686 0.06742 0.07478 Eigenvalues --- 0.07612 0.07668 0.08488 0.10508 0.13248 Eigenvalues --- 0.13544 0.15275 0.25562 0.34863 0.34936 Eigenvalues --- 0.35124 0.35181 0.35480 0.35695 0.35707 Eigenvalues --- 0.35717 0.35787 0.35933 0.41941 0.43519 Eigenvalues --- 0.54632 0.578691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14291 -0.00084 0.00495 0.14296 -0.00003 R6 R7 R8 R9 R10 1 -0.00005 0.00088 -0.00497 -0.14297 0.00497 R11 R12 R13 R14 R15 1 -0.00088 0.14290 0.00003 -0.00495 0.00084 R16 A1 A2 A3 A4 1 0.00001 0.14379 0.00550 -0.02073 0.00043 A5 A6 A7 A8 A9 1 0.02554 -0.02636 0.27718 -0.12644 -0.01607 A10 A11 A12 A13 A14 1 -0.08130 0.01133 0.01857 -0.27718 -0.01133 A15 A16 A17 A18 A19 1 0.08130 0.01606 0.12645 -0.01857 -0.00044 A20 A21 A22 A23 A24 1 0.02636 -0.02554 -0.00551 -0.14379 0.02073 A25 A26 A27 A28 A29 1 -0.27600 0.06866 -0.00905 0.27599 0.00904 A30 D1 D2 D3 D4 1 -0.06864 -0.15737 -0.15031 0.02803 0.03508 D5 D6 D7 D8 D9 1 -0.15680 -0.15890 0.02964 -0.15198 -0.15409 D10 D11 D12 D13 D14 1 0.03445 -0.10981 -0.05993 0.01942 0.01944 D15 D16 D17 D18 D19 1 0.06932 0.14867 -0.05993 -0.01005 0.06930 D20 D21 D22 D23 D24 1 -0.15681 -0.15199 0.02962 0.03444 -0.15892 D25 D26 D27 D28 D29 1 -0.15410 0.02803 -0.15736 0.03508 -0.15031 D30 D31 D32 D33 D34 1 -0.16353 -0.15647 -0.12518 -0.06418 0.01547 D35 D36 D37 D38 D39 1 0.01549 0.07648 0.15614 -0.06417 -0.00318 D40 D41 D42 1 0.07648 -0.16350 -0.15645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02863 -0.14291 0.00000 -0.14255 2 R2 0.00156 -0.00084 0.00384 0.00014 3 R3 0.00106 0.00495 0.00000 0.00595 4 R4 -0.02813 0.14296 0.00000 0.00694 5 R5 -0.00023 -0.00003 0.00000 0.01316 6 R6 0.64897 -0.00005 0.00000 0.01366 7 R7 -0.00200 0.00088 -0.00126 0.01674 8 R8 -0.00155 -0.00497 -0.00161 0.01881 9 R9 -0.02813 -0.14297 0.00000 0.01978 10 R10 -0.00155 0.00497 -0.00170 0.02072 11 R11 -0.00200 -0.00088 0.00000 0.02079 12 R12 0.02863 0.14290 0.00000 0.02310 13 R13 -0.00023 0.00003 0.00000 0.02425 14 R14 0.00106 -0.00495 0.00589 0.02447 15 R15 0.00156 0.00084 -0.01238 0.03846 16 R16 -0.66774 0.00001 0.01057 0.04728 17 A1 -0.00329 0.14379 0.00371 0.06188 18 A2 -0.01741 0.00550 0.00189 0.06686 19 A3 -0.01732 -0.02073 0.00000 0.06742 20 A4 0.00073 0.00043 0.00000 0.07478 21 A5 0.01162 0.02554 0.00578 0.07612 22 A6 -0.01355 -0.02636 0.00001 0.07668 23 A7 -0.07599 0.27718 0.00726 0.08488 24 A8 0.00153 -0.12644 0.00000 0.10508 25 A9 0.01823 -0.01607 -0.00063 0.13248 26 A10 0.01733 -0.08130 0.00000 0.13544 27 A11 -0.00915 0.01133 0.01070 0.15275 28 A12 0.01722 0.01857 -0.00367 0.25562 29 A13 -0.07599 -0.27718 0.00000 0.34863 30 A14 -0.00915 -0.01133 0.00048 0.34936 31 A15 0.01733 0.08130 0.00000 0.35124 32 A16 0.01823 0.01606 -0.00052 0.35181 33 A17 0.00153 0.12645 0.00000 0.35480 34 A18 0.01722 -0.01857 0.00002 0.35695 35 A19 0.00073 -0.00044 0.00000 0.35707 36 A20 -0.01355 0.02636 0.00028 0.35717 37 A21 0.01162 -0.02554 0.00000 0.35787 38 A22 -0.01741 -0.00551 0.00094 0.35933 39 A23 -0.00329 -0.14379 0.00000 0.41941 40 A24 -0.01733 0.02073 0.00054 0.43519 41 A25 0.07027 -0.27600 0.00239 0.54632 42 A26 -0.01041 0.06866 0.00000 0.57869 43 A27 0.00895 -0.00905 0.000001000.00000 44 A28 0.07027 0.27599 0.000001000.00000 45 A29 0.00895 0.00904 0.000001000.00000 46 A30 -0.01041 -0.06864 0.000001000.00000 47 D1 0.04967 -0.15737 0.000001000.00000 48 D2 0.05602 -0.15031 0.000001000.00000 49 D3 -0.01390 0.02803 0.000001000.00000 50 D4 -0.00755 0.03508 0.000001000.00000 51 D5 0.06424 -0.15680 0.000001000.00000 52 D6 0.06145 -0.15890 0.000001000.00000 53 D7 -0.00351 0.02964 0.000001000.00000 54 D8 0.06364 -0.15198 0.000001000.00000 55 D9 0.06085 -0.15409 0.000001000.00000 56 D10 -0.00411 0.03445 0.000001000.00000 57 D11 0.00000 -0.10981 0.000001000.00000 58 D12 0.03323 -0.05993 0.000001000.00000 59 D13 0.08618 0.01942 0.000001000.00000 60 D14 -0.08617 0.01944 0.000001000.00000 61 D15 -0.05294 0.06932 0.000001000.00000 62 D16 0.00000 0.14867 0.000001000.00000 63 D17 -0.03323 -0.05993 0.000001000.00000 64 D18 0.00000 -0.01005 0.000001000.00000 65 D19 0.05295 0.06930 0.000001000.00000 66 D20 -0.06424 -0.15681 0.000001000.00000 67 D21 -0.06364 -0.15199 0.000001000.00000 68 D22 0.00351 0.02962 0.000001000.00000 69 D23 0.00411 0.03444 0.000001000.00000 70 D24 -0.06146 -0.15892 0.000001000.00000 71 D25 -0.06085 -0.15410 0.000001000.00000 72 D26 0.01390 0.02803 0.000001000.00000 73 D27 -0.04966 -0.15736 0.000001000.00000 74 D28 0.00755 0.03508 0.000001000.00000 75 D29 -0.05601 -0.15031 0.000001000.00000 76 D30 0.05542 -0.16353 0.000001000.00000 77 D31 0.06177 -0.15647 0.000001000.00000 78 D32 0.00000 -0.12518 0.000001000.00000 79 D33 0.03903 -0.06418 0.000001000.00000 80 D34 0.09008 0.01547 0.000001000.00000 81 D35 -0.09009 0.01549 0.000001000.00000 82 D36 -0.05106 0.07648 0.000001000.00000 83 D37 0.00000 0.15614 0.000001000.00000 84 D38 -0.03903 -0.06417 0.000001000.00000 85 D39 0.00000 -0.00318 0.000001000.00000 86 D40 0.05105 0.07648 0.000001000.00000 87 D41 -0.05542 -0.16350 0.000001000.00000 88 D42 -0.06177 -0.15645 0.000001000.00000 RFO step: Lambda0=1.092485824D-11 Lambda=-9.82821292D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.02636529 RMS(Int)= 0.00071924 Iteration 2 RMS(Cart)= 0.00050305 RMS(Int)= 0.00033468 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00033468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 0.00160 0.00000 -0.00415 -0.00444 2.62353 R2 2.03605 -0.00017 0.00000 -0.00163 -0.00163 2.03442 R3 2.03196 0.00016 0.00000 -0.00144 -0.00144 2.03052 R4 2.61739 0.00252 0.00000 0.00135 0.00123 2.61862 R5 2.03266 0.00012 0.00000 -0.00024 -0.00024 2.03242 R6 5.68939 0.01754 0.00000 0.16992 0.17012 5.85951 R7 2.03647 0.00030 0.00000 -0.00223 -0.00223 2.03424 R8 2.03315 0.00012 0.00000 -0.00232 -0.00232 2.03083 R9 2.61739 0.00252 0.00000 0.00135 0.00123 2.61862 R10 2.03315 0.00012 0.00000 -0.00232 -0.00232 2.03083 R11 2.03647 0.00030 0.00000 -0.00223 -0.00223 2.03424 R12 2.62797 0.00160 0.00000 -0.00415 -0.00443 2.62353 R13 2.03266 0.00012 0.00000 -0.00024 -0.00024 2.03242 R14 2.03196 0.00016 0.00000 -0.00144 -0.00144 2.03052 R15 2.03605 -0.00017 0.00000 -0.00163 -0.00163 2.03442 R16 5.95994 -0.00137 0.00000 0.01929 0.01945 5.97939 A1 2.05104 -0.00072 0.00000 0.01598 0.01651 2.06755 A2 2.06194 0.00032 0.00000 0.00804 0.00777 2.06971 A3 1.97344 0.00124 0.00000 0.00986 0.00845 1.98189 A4 2.07885 0.00098 0.00000 0.01119 0.01076 2.08961 A5 2.06414 -0.00015 0.00000 -0.00028 -0.00024 2.06391 A6 2.06992 -0.00075 0.00000 -0.00295 -0.00285 2.06706 A7 1.03593 -0.00046 0.00000 -0.00956 -0.00954 1.02639 A8 2.08908 -0.00164 0.00000 -0.00590 -0.00599 2.08309 A9 2.06255 0.00113 0.00000 0.00635 0.00580 2.06834 A10 2.43628 0.00315 0.00000 -0.00010 -0.00013 2.43614 A11 1.75456 -0.00317 0.00000 -0.03424 -0.03411 1.72045 A12 1.94451 0.00092 0.00000 0.02766 0.02741 1.97193 A13 1.03594 -0.00047 0.00000 -0.00957 -0.00955 1.02640 A14 1.75452 -0.00316 0.00000 -0.03421 -0.03408 1.72044 A15 2.43628 0.00315 0.00000 -0.00012 -0.00015 2.43613 A16 2.06255 0.00113 0.00000 0.00635 0.00580 2.06835 A17 2.08909 -0.00163 0.00000 -0.00591 -0.00600 2.08309 A18 1.94452 0.00092 0.00000 0.02766 0.02741 1.97193 A19 2.07885 0.00098 0.00000 0.01119 0.01076 2.08961 A20 2.06991 -0.00075 0.00000 -0.00295 -0.00285 2.06706 A21 2.06414 -0.00015 0.00000 -0.00028 -0.00023 2.06391 A22 2.06193 0.00032 0.00000 0.00804 0.00777 2.06971 A23 2.05104 -0.00072 0.00000 0.01599 0.01651 2.06755 A24 1.97344 0.00124 0.00000 0.00986 0.00845 1.98189 A25 1.00218 0.00191 0.00000 0.00875 0.00903 1.01122 A26 2.49329 -0.00117 0.00000 -0.02547 -0.02609 2.46720 A27 1.71631 -0.00128 0.00000 -0.01386 -0.01440 1.70191 A28 1.00217 0.00192 0.00000 0.00877 0.00905 1.01121 A29 1.71635 -0.00129 0.00000 -0.01389 -0.01443 1.70192 A30 2.49327 -0.00117 0.00000 -0.02545 -0.02607 2.46721 D1 3.10357 -0.00121 0.00000 0.00183 0.00151 3.10508 D2 0.36106 -0.00126 0.00000 -0.01901 -0.01927 0.34179 D3 -0.71466 0.00051 0.00000 0.05641 0.05670 -0.65796 D4 2.82601 0.00046 0.00000 0.03557 0.03592 2.86193 D5 -0.73150 0.00187 0.00000 -0.02543 -0.02514 -0.75664 D6 -3.05133 -0.00221 0.00000 -0.02478 -0.02467 -3.07599 D7 0.76282 -0.00323 0.00000 -0.07954 -0.07952 0.68330 D8 2.00969 0.00207 0.00000 -0.00390 -0.00371 2.00598 D9 -0.31014 -0.00202 0.00000 -0.00325 -0.00324 -0.31337 D10 -2.77917 -0.00304 0.00000 -0.05801 -0.05809 -2.83727 D11 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 -1.10614 0.00316 0.00000 0.02775 0.02799 -1.07815 D13 1.37721 0.00428 0.00000 0.01968 0.01984 1.39705 D14 -1.37724 -0.00427 0.00000 -0.01965 -0.01980 -1.39705 D15 0.65822 -0.00111 0.00000 0.00809 0.00817 0.66640 D16 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 D17 1.10615 -0.00317 0.00000 -0.02774 -0.02798 1.07817 D18 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D19 -0.65823 0.00111 0.00000 -0.00807 -0.00815 -0.66638 D20 0.73149 -0.00187 0.00000 0.02543 0.02515 0.75664 D21 -2.00969 -0.00207 0.00000 0.00390 0.00372 -2.00597 D22 -0.76278 0.00323 0.00000 0.07951 0.07949 -0.68328 D23 2.77922 0.00304 0.00000 0.05798 0.05806 2.83729 D24 3.05134 0.00221 0.00000 0.02476 0.02465 3.07599 D25 0.31015 0.00202 0.00000 0.00323 0.00322 0.31337 D26 0.71470 -0.00051 0.00000 -0.05643 -0.05672 0.65797 D27 -3.10355 0.00121 0.00000 -0.00184 -0.00153 -3.10508 D28 -2.82598 -0.00046 0.00000 -0.03559 -0.03594 -2.86192 D29 -0.36105 0.00126 0.00000 0.01900 0.01926 -0.34179 D30 0.70897 -0.00023 0.00000 0.03748 0.03749 0.74645 D31 -2.03354 -0.00029 0.00000 0.01665 0.01670 -2.01684 D32 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D33 1.07922 -0.00088 0.00000 -0.01707 -0.01691 1.06230 D34 -1.50635 0.00185 0.00000 0.05330 0.05289 -1.45346 D35 1.50631 -0.00185 0.00000 -0.05326 -0.05285 1.45347 D36 -0.55606 -0.00272 0.00000 -0.07034 -0.06977 -0.62583 D37 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D38 -1.07921 0.00088 0.00000 0.01708 0.01692 -1.06229 D39 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D40 0.55604 0.00272 0.00000 0.07037 0.06980 0.62584 D41 -0.70897 0.00023 0.00000 -0.03747 -0.03748 -0.74645 D42 2.03353 0.00029 0.00000 -0.01664 -0.01669 2.01685 Item Value Threshold Converged? Maximum Force 0.017545 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.075434 0.001800 NO RMS Displacement 0.026394 0.001200 NO Predicted change in Energy=-4.329182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376476 -0.549064 0.553903 2 6 0 0.722819 -1.144199 -0.516593 3 6 0 0.155648 -0.351878 -1.501858 4 6 0 -0.155643 0.351879 1.501852 5 6 0 -0.722822 1.144201 0.516591 6 6 0 -1.376483 0.549064 -0.553900 7 1 0 1.779887 -1.182616 1.325182 8 1 0 0.360927 -2.149881 -0.396776 9 1 0 -0.360931 2.149883 0.396771 10 1 0 -1.962816 -0.332869 -0.372323 11 1 0 -1.779899 1.182614 -1.325177 12 1 0 1.962802 0.332875 0.372336 13 1 0 -0.401946 -0.816653 -2.296760 14 1 0 0.683594 0.528845 -1.818893 15 1 0 -0.683573 -0.528854 1.818885 16 1 0 0.401961 0.816654 2.296748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388313 0.000000 3 C 2.399053 1.385714 0.000000 4 C 2.014372 2.661591 3.100717 0.000000 5 C 2.697330 2.897261 2.661596 1.385714 0.000000 6 C 3.164158 2.697332 2.014385 2.399052 1.388313 7 H 1.076568 2.123912 3.364585 2.476320 3.511616 8 H 2.120789 1.075508 2.120416 3.182835 3.586046 9 H 3.213656 3.586046 3.182837 2.120416 1.075508 10 H 3.472104 2.809218 2.400854 2.692079 2.123556 11 H 4.061078 3.511619 2.476333 3.364584 2.123911 12 H 1.074506 2.123559 2.692080 2.400828 2.809205 13 H 3.370559 2.131051 1.076475 3.981908 3.444250 14 H 2.696690 2.120519 1.074668 3.429721 2.794845 15 H 2.417517 2.794825 3.429715 1.074668 2.120523 16 H 2.419168 3.444239 3.981902 1.076474 2.131052 6 7 8 9 10 6 C 0.000000 7 H 4.061075 0.000000 8 H 3.213656 2.431910 0.000000 9 H 2.120788 4.068242 4.431565 0.000000 10 H 1.074506 4.196596 2.949900 3.053129 0.000000 11 H 1.076568 5.028995 4.068242 2.431910 1.799467 12 H 3.472100 1.799468 3.053132 2.949890 4.050705 13 H 2.419187 4.244147 2.443238 4.007135 2.524643 14 H 2.417548 3.743817 3.049935 2.937340 3.136656 15 H 2.696690 2.596110 2.937323 3.049940 2.544850 16 H 3.370558 2.615282 4.007129 2.443239 3.746667 11 12 13 14 15 11 H 0.000000 12 H 4.196596 0.000000 13 H 2.615301 3.746669 0.000000 14 H 2.596146 2.544851 1.793633 0.000000 15 H 3.743818 3.136620 4.135296 4.027568 0.000000 16 H 4.244147 2.524605 4.941081 4.135294 1.793635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245415 -0.942560 0.251974 2 6 0 1.381962 0.332862 -0.279127 3 6 0 0.653231 1.382251 0.257473 4 6 0 -0.653226 -1.382249 -0.257467 5 6 0 -1.381964 -0.332862 0.279126 6 6 0 -1.245420 0.942558 -0.251979 7 1 0 1.795156 -1.749052 -0.202288 8 1 0 1.754555 0.428936 -1.283449 9 1 0 -1.754557 -0.428932 1.283448 10 1 0 -1.129678 1.047089 -1.315107 11 1 0 -1.795164 1.749050 0.202279 12 1 0 1.129662 -1.047099 1.315099 13 1 0 0.717200 2.355917 -0.197147 14 1 0 0.523800 1.424566 1.323478 15 1 0 -0.523776 -1.424566 -1.323470 16 1 0 -0.717187 -2.355912 0.197160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6354929 4.0124674 2.4768518 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9755924464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618405363 A.U. after 12 cycles Convg = 0.8680D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001542605 -0.001939800 -0.000620950 2 6 -0.003724653 -0.000214048 0.002201997 3 6 -0.003099664 0.000234479 -0.009615527 4 6 0.003101087 -0.000236528 0.009615648 5 6 0.003724704 0.000213758 -0.002202751 6 6 -0.001543109 0.001941645 0.000621086 7 1 -0.001229684 0.001123785 0.001432670 8 1 -0.000182607 -0.000165317 0.000163982 9 1 0.000182608 0.000165328 -0.000163824 10 1 0.001235645 -0.001159534 -0.000779702 11 1 0.001229960 -0.001123770 -0.001432870 12 1 -0.001234223 0.001158457 0.000778604 13 1 0.001763641 -0.001663308 -0.000447014 14 1 -0.001913233 0.002041204 0.001881308 15 1 0.001911429 -0.002039766 -0.001880291 16 1 -0.001764506 0.001663415 0.000447636 ------------------------------------------------------------------- Cartesian Forces: Max 0.009615648 RMS 0.002526997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004465723 RMS 0.001600115 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 Eigenvalues --- -0.14302 0.00595 0.00695 0.01046 0.01326 Eigenvalues --- 0.01367 0.01699 0.01877 0.01983 0.02085 Eigenvalues --- 0.02085 0.02311 0.02344 0.02443 0.03880 Eigenvalues --- 0.05030 0.06208 0.06773 0.07032 0.07482 Eigenvalues --- 0.07616 0.07686 0.09018 0.10569 0.13388 Eigenvalues --- 0.13651 0.15431 0.28776 0.34863 0.34939 Eigenvalues --- 0.35125 0.35184 0.35480 0.35707 0.35708 Eigenvalues --- 0.35779 0.35787 0.36010 0.41970 0.43624 Eigenvalues --- 0.57871 0.584801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14309 -0.00086 0.00496 0.14311 -0.00002 R6 R7 R8 R9 R10 1 -0.00004 0.00088 -0.00497 -0.14312 0.00497 R11 R12 R13 R14 R15 1 -0.00088 0.14309 0.00002 -0.00496 0.00086 R16 A1 A2 A3 A4 1 0.00003 0.13516 0.00088 -0.02113 -0.00004 A5 A6 A7 A8 A9 1 0.02638 -0.02652 0.27638 -0.12644 -0.00621 A10 A11 A12 A13 A14 1 -0.08081 0.00861 0.01982 -0.27636 -0.00861 A15 A16 A17 A18 A19 1 0.08080 0.00620 0.12645 -0.01982 0.00003 A20 A21 A22 A23 A24 1 0.02653 -0.02638 -0.00088 -0.13516 0.02113 A25 A26 A27 A28 A29 1 -0.27566 0.07501 -0.00714 0.27566 0.00713 A30 D1 D2 D3 D4 1 -0.07500 -0.15878 -0.15256 0.02843 0.03464 D5 D6 D7 D8 D9 1 -0.16005 -0.15927 0.02904 -0.15491 -0.15413 D10 D11 D12 D13 D14 1 0.03417 -0.11420 -0.05915 0.01715 0.01719 D15 D16 D17 D18 D19 1 0.07224 0.14854 -0.05914 -0.00409 0.07221 D20 D21 D22 D23 D24 1 -0.16005 -0.15491 0.02902 0.03416 -0.15929 D25 D26 D27 D28 D29 1 -0.15415 0.02843 -0.15877 0.03464 -0.15257 D30 D31 D32 D33 D34 1 -0.16317 -0.15695 -0.12153 -0.06126 0.01548 D35 D36 D37 D38 D39 1 0.01549 0.07575 0.15249 -0.06125 -0.00098 D40 D41 D42 1 0.07576 -0.16315 -0.15694 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02902 -0.14309 0.00000 -0.14302 2 R2 0.00168 -0.00086 0.00000 0.00595 3 R3 0.00120 0.00496 0.00000 0.00695 4 R4 -0.02871 0.14311 -0.00171 0.01046 5 R5 -0.00010 -0.00002 0.00000 0.01326 6 R6 0.65376 -0.00004 0.00000 0.01367 7 R7 -0.00188 0.00088 0.00007 0.01699 8 R8 -0.00143 -0.00497 0.00010 0.01877 9 R9 -0.02871 -0.14312 0.00000 0.01983 10 R10 -0.00143 0.00497 -0.00041 0.02085 11 R11 -0.00188 -0.00088 0.00014 0.02085 12 R12 0.02902 0.14309 0.00000 0.02311 13 R13 -0.00010 0.00002 0.00074 0.02344 14 R14 0.00120 -0.00496 0.00000 0.02443 15 R15 0.00168 0.00086 -0.00733 0.03880 16 R16 -0.66159 0.00003 0.00350 0.05030 17 A1 -0.00207 0.13516 0.00204 0.06208 18 A2 -0.01558 0.00088 0.00000 0.06773 19 A3 -0.01703 -0.02113 0.00282 0.07032 20 A4 0.00049 -0.00004 0.00000 0.07482 21 A5 0.01083 0.02638 0.00346 0.07616 22 A6 -0.01178 -0.02652 0.00000 0.07686 23 A7 -0.07562 0.27638 0.00170 0.09018 24 A8 0.00096 -0.12644 0.00000 0.10569 25 A9 0.01610 -0.00621 -0.00032 0.13388 26 A10 0.01682 -0.08081 0.00000 0.13651 27 A11 -0.00837 0.00861 0.00366 0.15431 28 A12 0.01724 0.01982 0.00396 0.28776 29 A13 -0.07562 -0.27636 0.00000 0.34863 30 A14 -0.00837 -0.00861 0.00014 0.34939 31 A15 0.01682 0.08080 0.00000 0.35125 32 A16 0.01610 0.00620 -0.00023 0.35184 33 A17 0.00096 0.12645 0.00000 0.35480 34 A18 0.01724 -0.01982 0.00000 0.35707 35 A19 0.00049 0.00003 0.00022 0.35708 36 A20 -0.01178 0.02653 -0.00083 0.35779 37 A21 0.01083 -0.02638 0.00000 0.35787 38 A22 -0.01558 -0.00088 -0.00067 0.36010 39 A23 -0.00207 -0.13516 0.00000 0.41970 40 A24 -0.01703 0.02113 -0.00045 0.43624 41 A25 0.07291 -0.27566 0.00000 0.57871 42 A26 -0.01377 0.07501 0.00991 0.58480 43 A27 0.00802 -0.00714 0.000001000.00000 44 A28 0.07292 0.27566 0.000001000.00000 45 A29 0.00802 0.00713 0.000001000.00000 46 A30 -0.01377 -0.07500 0.000001000.00000 47 D1 0.05379 -0.15878 0.000001000.00000 48 D2 0.05765 -0.15256 0.000001000.00000 49 D3 -0.01081 0.02843 0.000001000.00000 50 D4 -0.00696 0.03464 0.000001000.00000 51 D5 0.06292 -0.16005 0.000001000.00000 52 D6 0.05876 -0.15927 0.000001000.00000 53 D7 -0.00662 0.02904 0.000001000.00000 54 D8 0.06392 -0.15491 0.000001000.00000 55 D9 0.05976 -0.15413 0.000001000.00000 56 D10 -0.00562 0.03417 0.000001000.00000 57 D11 0.00000 -0.11420 0.000001000.00000 58 D12 0.03570 -0.05915 0.000001000.00000 59 D13 0.08746 0.01715 0.000001000.00000 60 D14 -0.08746 0.01719 0.000001000.00000 61 D15 -0.05176 0.07224 0.000001000.00000 62 D16 0.00000 0.14854 0.000001000.00000 63 D17 -0.03569 -0.05914 0.000001000.00000 64 D18 0.00000 -0.00409 0.000001000.00000 65 D19 0.05177 0.07221 0.000001000.00000 66 D20 -0.06293 -0.16005 0.000001000.00000 67 D21 -0.06392 -0.15491 0.000001000.00000 68 D22 0.00662 0.02902 0.000001000.00000 69 D23 0.00562 0.03416 0.000001000.00000 70 D24 -0.05877 -0.15929 0.000001000.00000 71 D25 -0.05976 -0.15415 0.000001000.00000 72 D26 0.01082 0.02843 0.000001000.00000 73 D27 -0.05379 -0.15877 0.000001000.00000 74 D28 0.00696 0.03464 0.000001000.00000 75 D29 -0.05765 -0.15257 0.000001000.00000 76 D30 0.05930 -0.16317 0.000001000.00000 77 D31 0.06316 -0.15695 0.000001000.00000 78 D32 0.00000 -0.12153 0.000001000.00000 79 D33 0.03826 -0.06126 0.000001000.00000 80 D34 0.08965 0.01548 0.000001000.00000 81 D35 -0.08965 0.01549 0.000001000.00000 82 D36 -0.05139 0.07575 0.000001000.00000 83 D37 0.00000 0.15249 0.000001000.00000 84 D38 -0.03826 -0.06125 0.000001000.00000 85 D39 0.00000 -0.00098 0.000001000.00000 86 D40 0.05139 0.07576 0.000001000.00000 87 D41 -0.05930 -0.16315 0.000001000.00000 88 D42 -0.06316 -0.15694 0.000001000.00000 RFO step: Lambda0=9.952663693D-12 Lambda=-2.45837676D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03382447 RMS(Int)= 0.00092916 Iteration 2 RMS(Cart)= 0.00071199 RMS(Int)= 0.00038313 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00038313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62353 0.00300 0.00000 0.00430 0.00431 2.62784 R2 2.03442 -0.00010 0.00000 0.00034 0.00034 2.03476 R3 2.03052 0.00015 0.00000 0.00006 0.00006 2.03058 R4 2.61862 0.00372 0.00000 0.01216 0.01172 2.63034 R5 2.03242 0.00023 0.00000 0.00114 0.00114 2.03355 R6 5.85951 0.00330 0.00000 0.07617 0.07636 5.93587 R7 2.03424 0.00013 0.00000 0.00052 0.00052 2.03476 R8 2.03083 0.00018 0.00000 -0.00066 -0.00066 2.03017 R9 2.61862 0.00373 0.00000 0.01216 0.01172 2.63035 R10 2.03083 0.00018 0.00000 -0.00066 -0.00066 2.03017 R11 2.03424 0.00013 0.00000 0.00052 0.00052 2.03476 R12 2.62353 0.00300 0.00000 0.00430 0.00431 2.62784 R13 2.03242 0.00023 0.00000 0.00114 0.00114 2.03355 R14 2.03052 0.00015 0.00000 0.00006 0.00006 2.03058 R15 2.03442 -0.00010 0.00000 0.00034 0.00034 2.03476 R16 5.97939 -0.00447 0.00000 -0.12624 -0.12605 5.85334 A1 2.06755 0.00153 0.00000 0.00203 0.00180 2.06935 A2 2.06971 0.00005 0.00000 0.00038 0.00043 2.07014 A3 1.98189 0.00001 0.00000 -0.00438 -0.00428 1.97761 A4 2.08961 0.00239 0.00000 0.01020 0.00979 2.09940 A5 2.06391 -0.00104 0.00000 0.00035 0.00060 2.06450 A6 2.06706 -0.00135 0.00000 -0.00569 -0.00567 2.06139 A7 1.02639 -0.00329 0.00000 -0.01646 -0.01604 1.01036 A8 2.08309 0.00111 0.00000 -0.02035 -0.01878 2.06431 A9 2.06834 0.00060 0.00000 0.00736 0.00665 2.07499 A10 2.43614 0.00228 0.00000 0.04665 0.04589 2.48204 A11 1.72045 -0.00118 0.00000 -0.03465 -0.03427 1.68618 A12 1.97193 -0.00030 0.00000 0.01232 0.01178 1.98371 A13 1.02640 -0.00329 0.00000 -0.01647 -0.01605 1.01035 A14 1.72044 -0.00118 0.00000 -0.03463 -0.03424 1.68620 A15 2.43613 0.00228 0.00000 0.04666 0.04590 2.48203 A16 2.06835 0.00060 0.00000 0.00735 0.00665 2.07500 A17 2.08309 0.00111 0.00000 -0.02036 -0.01879 2.06430 A18 1.97193 -0.00030 0.00000 0.01232 0.01178 1.98371 A19 2.08961 0.00239 0.00000 0.01021 0.00980 2.09940 A20 2.06706 -0.00135 0.00000 -0.00569 -0.00567 2.06139 A21 2.06391 -0.00104 0.00000 0.00035 0.00060 2.06450 A22 2.06971 0.00005 0.00000 0.00039 0.00043 2.07014 A23 2.06755 0.00153 0.00000 0.00204 0.00181 2.06936 A24 1.98189 0.00001 0.00000 -0.00438 -0.00428 1.97761 A25 1.01122 -0.00217 0.00000 0.00927 0.00933 1.02055 A26 2.46720 0.00019 0.00000 0.01795 0.01820 2.48540 A27 1.70191 -0.00046 0.00000 -0.01695 -0.01719 1.68472 A28 1.01121 -0.00217 0.00000 0.00927 0.00934 1.02055 A29 1.70192 -0.00046 0.00000 -0.01697 -0.01721 1.68471 A30 2.46721 0.00019 0.00000 0.01795 0.01820 2.48540 D1 3.10508 -0.00176 0.00000 0.00526 0.00517 3.11025 D2 0.34179 -0.00145 0.00000 -0.00756 -0.00757 0.33422 D3 -0.65796 0.00092 0.00000 0.00042 0.00022 -0.65774 D4 2.86193 0.00123 0.00000 -0.01240 -0.01253 2.84941 D5 -0.75664 0.00182 0.00000 0.03432 0.03413 -0.72251 D6 -3.07599 0.00013 0.00000 -0.02386 -0.02376 -3.09976 D7 0.68330 -0.00221 0.00000 -0.02700 -0.02722 0.65608 D8 2.00598 0.00158 0.00000 0.04846 0.04819 2.05417 D9 -0.31337 -0.00011 0.00000 -0.00972 -0.00971 -0.32308 D10 -2.83727 -0.00245 0.00000 -0.01286 -0.01316 -2.85043 D11 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D12 -1.07815 0.00192 0.00000 0.03220 0.03262 -1.04553 D13 1.39705 0.00273 0.00000 0.06944 0.07022 1.46727 D14 -1.39705 -0.00273 0.00000 -0.06940 -0.07019 -1.46723 D15 0.66640 -0.00080 0.00000 -0.03721 -0.03758 0.62882 D16 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D17 1.07817 -0.00192 0.00000 -0.03221 -0.03263 1.04554 D18 -3.14158 0.00000 0.00000 -0.00001 -0.00002 -3.14159 D19 -0.66638 0.00080 0.00000 0.03722 0.03759 -0.62879 D20 0.75664 -0.00182 0.00000 -0.03431 -0.03412 0.72252 D21 -2.00597 -0.00158 0.00000 -0.04846 -0.04819 -2.05416 D22 -0.68328 0.00221 0.00000 0.02698 0.02719 -0.65609 D23 2.83729 0.00245 0.00000 0.01283 0.01313 2.85042 D24 3.07599 -0.00013 0.00000 0.02387 0.02377 3.09976 D25 0.31337 0.00011 0.00000 0.00972 0.00971 0.32308 D26 0.65797 -0.00092 0.00000 -0.00044 -0.00025 0.65773 D27 -3.10508 0.00176 0.00000 -0.00526 -0.00517 -3.11025 D28 -2.86192 -0.00123 0.00000 0.01238 0.01250 -2.84941 D29 -0.34179 0.00145 0.00000 0.00757 0.00758 -0.33421 D30 0.74645 -0.00116 0.00000 -0.01666 -0.01712 0.72933 D31 -2.01684 -0.00085 0.00000 -0.02948 -0.02987 -2.04671 D32 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D33 1.06230 -0.00078 0.00000 -0.00954 -0.00962 1.05268 D34 -1.45346 -0.00011 0.00000 0.00574 0.00578 -1.44768 D35 1.45347 0.00011 0.00000 -0.00571 -0.00575 1.44772 D36 -0.62583 -0.00067 0.00000 -0.01526 -0.01538 -0.64120 D37 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14157 D38 -1.06229 0.00078 0.00000 0.00954 0.00962 -1.05267 D39 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D40 0.62584 0.00067 0.00000 0.01527 0.01539 0.64123 D41 -0.74645 0.00116 0.00000 0.01666 0.01712 -0.72932 D42 2.01685 0.00085 0.00000 0.02948 0.02987 2.04672 Item Value Threshold Converged? Maximum Force 0.004466 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.106901 0.001800 NO RMS Displacement 0.033956 0.001200 NO Predicted change in Energy=-1.304538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336593 -0.548418 0.557956 2 6 0 0.701391 -1.145390 -0.525510 3 6 0 0.129055 -0.361244 -1.522996 4 6 0 -0.129049 0.361254 1.522995 5 6 0 -0.701394 1.145389 0.525502 6 6 0 -1.336598 0.548407 -0.557954 7 1 0 1.744076 -1.180809 1.328300 8 1 0 0.360896 -2.160838 -0.420913 9 1 0 -0.360905 2.160838 0.420896 10 1 0 -1.913893 -0.342043 -0.389265 11 1 0 -1.744086 1.180783 -1.328307 12 1 0 1.913902 0.342025 0.389276 13 1 0 -0.388623 -0.856314 -2.326927 14 1 0 0.627025 0.542298 -1.822663 15 1 0 -0.627018 -0.542280 1.822683 16 1 0 0.388627 0.856342 2.326918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390595 0.000000 3 C 2.413201 1.391917 0.000000 4 C 1.976591 2.675066 3.141127 0.000000 5 C 2.650175 2.884459 2.675057 1.391919 0.000000 6 C 3.097456 2.650170 1.976590 2.413203 1.390594 7 H 1.076750 2.127218 3.377849 2.434021 3.469294 8 H 2.123692 1.076109 2.122940 3.221765 3.599347 9 H 3.200056 3.599348 3.221750 2.122941 1.076109 10 H 3.391973 2.739277 2.336525 2.708696 2.125890 11 H 4.004836 3.469283 2.434011 3.377854 2.127221 12 H 1.074536 2.125892 2.708698 2.336522 2.739293 13 H 3.375459 2.125277 1.076751 4.046202 3.498713 14 H 2.713023 2.129889 1.074319 3.434800 2.764471 15 H 2.335667 2.764493 3.434820 1.074319 2.129892 16 H 2.449738 3.498728 4.046199 1.076751 2.125275 6 7 8 9 10 6 C 0.000000 7 H 4.004834 0.000000 8 H 3.200043 2.435855 0.000000 9 H 2.123690 4.052275 4.461673 0.000000 10 H 1.074536 4.127262 2.912675 3.054922 0.000000 11 H 1.076750 4.980156 4.052252 2.435860 1.797118 12 H 3.391989 1.797117 3.054923 2.912702 3.965613 13 H 2.449727 4.244336 2.428261 4.080994 2.519019 14 H 2.335667 3.761046 3.056578 2.937557 3.048435 15 H 2.713031 2.504839 2.937588 3.056579 2.566877 16 H 3.375458 2.642814 4.081019 2.428256 3.757044 11 12 13 14 15 11 H 0.000000 12 H 4.127286 0.000000 13 H 2.642780 3.757046 0.000000 14 H 2.504840 2.566873 1.800539 0.000000 15 H 3.761055 3.048430 4.168299 4.004683 0.000000 16 H 4.244337 2.519016 5.019520 4.168271 1.800536 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 0.633211 1.389659 -0.257783 2 6 0 1.379149 0.334820 0.256654 3 6 0 1.224202 -0.950056 -0.255711 4 6 0 -1.224206 0.950058 0.255699 5 6 0 -1.379146 -0.334825 -0.256654 6 6 0 -0.633208 -1.389657 0.257795 7 1 0 0.753714 2.366525 0.178798 8 1 0 1.800556 0.440667 1.241146 9 1 0 -1.800552 -0.440684 -1.241145 10 1 0 -0.441613 -1.417003 1.314758 11 1 0 -0.753700 -2.366529 -0.178774 12 1 0 0.441622 1.417022 -1.314746 13 1 0 1.789061 -1.749571 0.192731 14 1 0 1.067415 -1.072397 -1.311463 15 1 0 -1.067436 1.072414 1.311452 16 1 0 -1.789073 1.749562 -0.192757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6154666 4.0975415 2.4895352 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5599325323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618430258 A.U. after 12 cycles Convg = 0.4178D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007377264 0.001524272 -0.000575119 2 6 -0.001849869 0.000723058 0.000829646 3 6 0.004657097 0.001472673 -0.000936107 4 6 -0.004657539 -0.001473019 0.000935619 5 6 0.001849760 -0.000722685 -0.000828849 6 6 -0.007376912 -0.001524319 0.000575461 7 1 -0.000599023 0.000305293 0.000376577 8 1 -0.000133438 0.000262863 0.000224361 9 1 0.000133539 -0.000262898 -0.000224477 10 1 -0.001488933 0.001119814 0.000983578 11 1 0.000598611 -0.000304724 -0.000375948 12 1 0.001488923 -0.001119763 -0.000983972 13 1 -0.001297645 0.001243376 0.000423351 14 1 0.001726045 -0.001262937 -0.001072098 15 1 -0.001726251 0.001262790 0.001071644 16 1 0.001298371 -0.001243795 -0.000423667 ------------------------------------------------------------------- Cartesian Forces: Max 0.007377264 RMS 0.002048848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005071397 RMS 0.001645212 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 17 18 Eigenvalues --- -0.14335 0.00595 0.00695 0.01088 0.01323 Eigenvalues --- 0.01368 0.01714 0.01837 0.01982 0.02074 Eigenvalues --- 0.02085 0.02312 0.02417 0.02440 0.04795 Eigenvalues --- 0.05287 0.06307 0.06781 0.07466 0.07483 Eigenvalues --- 0.07675 0.08223 0.10419 0.10536 0.13473 Eigenvalues --- 0.13727 0.17955 0.29535 0.34864 0.34940 Eigenvalues --- 0.35125 0.35196 0.35480 0.35707 0.35708 Eigenvalues --- 0.35787 0.35820 0.36017 0.41975 0.43587 Eigenvalues --- 0.57870 0.585091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14314 -0.00086 0.00497 0.14311 0.00001 R6 R7 R8 R9 R10 1 -0.00005 0.00085 -0.00496 -0.14312 0.00496 R11 R12 R13 R14 R15 1 -0.00085 0.14314 -0.00001 -0.00497 0.00087 R16 A1 A2 A3 A4 1 0.00005 0.13668 -0.00065 -0.02078 -0.00121 A5 A6 A7 A8 A9 1 0.02674 -0.02545 0.27437 -0.13684 0.00184 A10 A11 A12 A13 A14 1 -0.07169 0.00374 0.02178 -0.27435 -0.00373 A15 A16 A17 A18 A19 1 0.07166 -0.00184 0.13685 -0.02178 0.00121 A20 A21 A22 A23 A24 1 0.02545 -0.02674 0.00066 -0.13668 0.02078 A25 A26 A27 A28 A29 1 -0.27422 0.07241 -0.00455 0.27421 0.00454 A30 D1 D2 D3 D4 1 -0.07241 -0.15691 -0.15193 0.02978 0.03476 D5 D6 D7 D8 D9 1 -0.16146 -0.15734 0.03000 -0.15575 -0.15163 D10 D11 D12 D13 D14 1 0.03572 -0.12634 -0.06307 0.01364 0.01369 D15 D16 D17 D18 D19 1 0.07696 0.15367 -0.06305 0.00022 0.07693 D20 D21 D22 D23 D24 1 -0.16145 -0.15573 0.02998 0.03571 -0.15737 D25 D26 D27 D28 D29 1 -0.15164 0.02977 -0.15691 0.03475 -0.15193 D30 D31 D32 D33 D34 1 -0.15928 -0.15429 -0.12410 -0.06219 0.01444 D35 D36 D37 D38 D39 1 0.01445 0.07636 0.15299 -0.06219 -0.00028 D40 D41 D42 1 0.07635 -0.15927 -0.15430 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02941 -0.14314 0.00000 -0.14335 2 R2 0.00186 -0.00086 0.00000 0.00595 3 R3 0.00139 0.00497 0.00000 0.00695 4 R4 -0.02930 0.14311 0.00188 0.01088 5 R5 0.00007 0.00001 0.00000 0.01323 6 R6 0.66146 -0.00005 0.00000 0.01368 7 R7 -0.00171 0.00085 0.00060 0.01714 8 R8 -0.00123 -0.00496 0.00067 0.01837 9 R9 -0.02930 -0.14312 0.00000 0.01982 10 R10 -0.00123 0.00496 -0.00007 0.02074 11 R11 -0.00171 -0.00085 0.00000 0.02085 12 R12 0.02941 0.14314 0.00000 0.02312 13 R13 0.00007 -0.00001 -0.00104 0.02417 14 R14 0.00139 -0.00497 0.00000 0.02440 15 R15 0.00186 0.00087 -0.00165 0.04795 16 R16 -0.65609 0.00005 0.00238 0.05287 17 A1 -0.00429 0.13668 0.00103 0.06307 18 A2 -0.01415 -0.00065 0.00000 0.06781 19 A3 -0.01669 -0.02078 0.00129 0.07466 20 A4 -0.00009 -0.00121 0.00000 0.07483 21 A5 0.01177 0.02674 0.00000 0.07675 22 A6 -0.01135 -0.02545 0.00321 0.08223 23 A7 -0.07274 0.27437 0.00626 0.10419 24 A8 0.00323 -0.13684 0.00001 0.10536 25 A9 0.01440 0.00184 -0.00021 0.13473 26 A10 0.01166 -0.07169 0.00000 0.13727 27 A11 -0.00588 0.00374 -0.00952 0.17955 28 A12 0.01673 0.02178 -0.00857 0.29535 29 A13 -0.07274 -0.27435 0.00000 0.34864 30 A14 -0.00588 -0.00373 -0.00003 0.34940 31 A15 0.01166 0.07166 0.00000 0.35125 32 A16 0.01440 -0.00184 -0.00090 0.35196 33 A17 0.00323 0.13685 0.00000 0.35480 34 A18 0.01673 -0.02178 0.00000 0.35707 35 A19 -0.00008 0.00121 -0.00017 0.35708 36 A20 -0.01135 0.02545 0.00000 0.35787 37 A21 0.01177 -0.02674 0.00170 0.35820 38 A22 -0.01415 0.00066 0.00159 0.36017 39 A23 -0.00429 -0.13668 0.00000 0.41975 40 A24 -0.01669 0.02078 0.00035 0.43587 41 A25 0.07389 -0.27422 0.00000 0.57870 42 A26 -0.01311 0.07241 -0.00124 0.58509 43 A27 0.00642 -0.00455 0.000001000.00000 44 A28 0.07389 0.27421 0.000001000.00000 45 A29 0.00642 0.00454 0.000001000.00000 46 A30 -0.01311 -0.07241 0.000001000.00000 47 D1 0.05691 -0.15691 0.000001000.00000 48 D2 0.05822 -0.15193 0.000001000.00000 49 D3 -0.00804 0.02978 0.000001000.00000 50 D4 -0.00672 0.03476 0.000001000.00000 51 D5 0.05735 -0.16146 0.000001000.00000 52 D6 0.05355 -0.15734 0.000001000.00000 53 D7 -0.01119 0.03000 0.000001000.00000 54 D8 0.06077 -0.15575 0.000001000.00000 55 D9 0.05697 -0.15163 0.000001000.00000 56 D10 -0.00777 0.03572 0.000001000.00000 57 D11 0.00000 -0.12634 0.000001000.00000 58 D12 0.03790 -0.06307 0.000001000.00000 59 D13 0.08985 0.01364 0.000001000.00000 60 D14 -0.08985 0.01369 0.000001000.00000 61 D15 -0.05195 0.07696 0.000001000.00000 62 D16 0.00000 0.15367 0.000001000.00000 63 D17 -0.03790 -0.06305 0.000001000.00000 64 D18 0.00000 0.00022 0.000001000.00000 65 D19 0.05195 0.07693 0.000001000.00000 66 D20 -0.05735 -0.16145 0.000001000.00000 67 D21 -0.06077 -0.15573 0.000001000.00000 68 D22 0.01119 0.02998 0.000001000.00000 69 D23 0.00777 0.03571 0.000001000.00000 70 D24 -0.05356 -0.15737 0.000001000.00000 71 D25 -0.05698 -0.15164 0.000001000.00000 72 D26 0.00804 0.02977 0.000001000.00000 73 D27 -0.05690 -0.15691 0.000001000.00000 74 D28 0.00672 0.03475 0.000001000.00000 75 D29 -0.05822 -0.15193 0.000001000.00000 76 D30 0.06032 -0.15928 0.000001000.00000 77 D31 0.06163 -0.15429 0.000001000.00000 78 D32 0.00000 -0.12410 0.000001000.00000 79 D33 0.03711 -0.06219 0.000001000.00000 80 D34 0.08978 0.01444 0.000001000.00000 81 D35 -0.08979 0.01445 0.000001000.00000 82 D36 -0.05267 0.07636 0.000001000.00000 83 D37 0.00000 0.15299 0.000001000.00000 84 D38 -0.03712 -0.06219 0.000001000.00000 85 D39 0.00000 -0.00028 0.000001000.00000 86 D40 0.05267 0.07635 0.000001000.00000 87 D41 -0.06032 -0.15927 0.000001000.00000 88 D42 -0.06163 -0.15430 0.000001000.00000 RFO step: Lambda0=1.044157816D-11 Lambda=-1.81693885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02075909 RMS(Int)= 0.00045097 Iteration 2 RMS(Cart)= 0.00028904 RMS(Int)= 0.00017894 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62784 0.00035 0.00000 -0.00362 -0.00373 2.62411 R2 2.03476 -0.00014 0.00000 -0.00155 -0.00155 2.03321 R3 2.03058 0.00003 0.00000 -0.00065 -0.00065 2.02993 R4 2.63034 0.00001 0.00000 -0.00521 -0.00546 2.62488 R5 2.03355 -0.00018 0.00000 -0.00043 -0.00043 2.03312 R6 5.93587 0.00071 0.00000 0.00444 0.00465 5.94052 R7 2.03476 -0.00026 0.00000 -0.00162 -0.00162 2.03314 R8 2.03017 0.00004 0.00000 -0.00015 -0.00015 2.03002 R9 2.63035 0.00001 0.00000 -0.00522 -0.00547 2.62488 R10 2.03017 0.00004 0.00000 -0.00015 -0.00015 2.03002 R11 2.03476 -0.00026 0.00000 -0.00162 -0.00162 2.03314 R12 2.62784 0.00035 0.00000 -0.00362 -0.00373 2.62411 R13 2.03355 -0.00018 0.00000 -0.00043 -0.00043 2.03312 R14 2.03058 0.00003 0.00000 -0.00065 -0.00065 2.02993 R15 2.03476 -0.00014 0.00000 -0.00155 -0.00155 2.03321 R16 5.85334 0.00507 0.00000 0.09780 0.09791 5.95126 A1 2.06935 0.00018 0.00000 0.00979 0.00960 2.07895 A2 2.07014 -0.00041 0.00000 0.00511 0.00498 2.07512 A3 1.97761 -0.00012 0.00000 0.00907 0.00863 1.98624 A4 2.09940 -0.00261 0.00000 0.00324 0.00293 2.10233 A5 2.06450 0.00144 0.00000 -0.00172 -0.00156 2.06295 A6 2.06139 0.00165 0.00000 0.00136 0.00144 2.06283 A7 1.01036 0.00049 0.00000 -0.00108 -0.00105 1.00931 A8 2.06431 0.00015 0.00000 0.01384 0.01414 2.07845 A9 2.07499 -0.00063 0.00000 -0.00020 -0.00030 2.07470 A10 2.48204 -0.00265 0.00000 -0.02606 -0.02619 2.45584 A11 1.68618 0.00232 0.00000 0.00450 0.00441 1.69059 A12 1.98371 0.00000 0.00000 0.00332 0.00282 1.98654 A13 1.01035 0.00049 0.00000 -0.00107 -0.00104 1.00932 A14 1.68620 0.00232 0.00000 0.00448 0.00439 1.69059 A15 2.48203 -0.00265 0.00000 -0.02606 -0.02619 2.45584 A16 2.07500 -0.00063 0.00000 -0.00020 -0.00030 2.07469 A17 2.06430 0.00015 0.00000 0.01384 0.01415 2.07845 A18 1.98371 0.00000 0.00000 0.00332 0.00283 1.98654 A19 2.09940 -0.00261 0.00000 0.00324 0.00293 2.10233 A20 2.06139 0.00166 0.00000 0.00136 0.00144 2.06283 A21 2.06450 0.00144 0.00000 -0.00172 -0.00156 2.06294 A22 2.07014 -0.00041 0.00000 0.00511 0.00498 2.07512 A23 2.06936 0.00018 0.00000 0.00979 0.00959 2.07895 A24 1.97761 -0.00012 0.00000 0.00907 0.00863 1.98624 A25 1.02055 -0.00008 0.00000 -0.01236 -0.01239 1.00816 A26 2.48540 -0.00226 0.00000 -0.03194 -0.03170 2.45370 A27 1.68472 0.00232 0.00000 0.00824 0.00805 1.69277 A28 1.02055 -0.00008 0.00000 -0.01237 -0.01240 1.00815 A29 1.68471 0.00232 0.00000 0.00826 0.00807 1.69278 A30 2.48540 -0.00226 0.00000 -0.03195 -0.03171 2.45369 D1 3.11025 0.00129 0.00000 -0.00929 -0.00957 3.10068 D2 0.33422 -0.00053 0.00000 -0.01832 -0.01851 0.31571 D3 -0.65774 0.00065 0.00000 0.03422 0.03424 -0.62350 D4 2.84941 -0.00117 0.00000 0.02519 0.02531 2.87471 D5 -0.72251 -0.00432 0.00000 -0.04091 -0.04102 -0.76352 D6 -3.09976 -0.00118 0.00000 -0.00506 -0.00488 -3.10464 D7 0.65608 -0.00035 0.00000 -0.03535 -0.03549 0.62059 D8 2.05417 -0.00255 0.00000 -0.03253 -0.03270 2.02147 D9 -0.32308 0.00060 0.00000 0.00332 0.00344 -0.31964 D10 -2.85043 0.00142 0.00000 -0.02698 -0.02717 -2.87760 D11 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D12 -1.04553 -0.00239 0.00000 -0.00297 -0.00304 -1.04857 D13 1.46727 -0.00218 0.00000 -0.03526 -0.03507 1.43220 D14 -1.46723 0.00218 0.00000 0.03521 0.03501 -1.43222 D15 0.62882 -0.00022 0.00000 0.03226 0.03200 0.66081 D16 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D17 1.04554 0.00239 0.00000 0.00294 0.00300 1.04855 D18 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D19 -0.62879 0.00022 0.00000 -0.03231 -0.03205 -0.66084 D20 0.72252 0.00432 0.00000 0.04089 0.04100 0.76352 D21 -2.05416 0.00255 0.00000 0.03252 0.03269 -2.02147 D22 -0.65609 0.00035 0.00000 0.03536 0.03549 -0.62060 D23 2.85042 -0.00142 0.00000 0.02699 0.02718 2.87759 D24 3.09976 0.00118 0.00000 0.00505 0.00487 3.10463 D25 0.32308 -0.00060 0.00000 -0.00332 -0.00344 0.31964 D26 0.65773 -0.00065 0.00000 -0.03421 -0.03424 0.62349 D27 -3.11025 -0.00129 0.00000 0.00929 0.00956 -3.10069 D28 -2.84941 0.00117 0.00000 -0.02519 -0.02531 -2.87472 D29 -0.33421 0.00053 0.00000 0.01831 0.01850 -0.31571 D30 0.72933 0.00403 0.00000 0.03337 0.03316 0.76249 D31 -2.04671 0.00221 0.00000 0.02435 0.02422 -2.02248 D32 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D33 1.05268 0.00196 0.00000 -0.00352 -0.00347 1.04921 D34 -1.44768 0.00124 0.00000 0.01600 0.01595 -1.43173 D35 1.44772 -0.00124 0.00000 -0.01606 -0.01601 1.43171 D36 -0.64120 0.00072 0.00000 -0.01957 -0.01946 -0.66066 D37 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D38 -1.05267 -0.00196 0.00000 0.00349 0.00344 -1.04923 D39 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D40 0.64123 -0.00072 0.00000 0.01951 0.01941 0.66064 D41 -0.72932 -0.00403 0.00000 -0.03339 -0.03317 -0.76250 D42 2.04672 -0.00221 0.00000 -0.02436 -0.02424 2.02248 Item Value Threshold Converged? Maximum Force 0.005071 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.062913 0.001800 NO RMS Displacement 0.020834 0.001200 NO Predicted change in Energy=-9.428661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369885 -0.550383 0.547686 2 6 0 0.708170 -1.141259 -0.520612 3 6 0 0.149984 -0.358336 -1.523036 4 6 0 -0.149988 0.358326 1.523035 5 6 0 -0.708167 1.141257 0.520614 6 6 0 -1.369884 0.550393 -0.547690 7 1 0 1.760991 -1.175157 1.331468 8 1 0 0.346733 -2.147523 -0.400979 9 1 0 -0.346723 2.147520 0.400987 10 1 0 -1.947066 -0.338596 -0.373190 11 1 0 -1.760987 1.175174 -1.331467 12 1 0 1.947067 0.338605 0.373175 13 1 0 -0.387433 -0.837308 -2.322609 14 1 0 0.653829 0.543378 -1.818061 15 1 0 -0.653844 -0.543382 1.818059 16 1 0 0.387432 0.837292 2.322610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388619 0.000000 3 C 2.411002 1.389026 0.000000 4 C 2.021651 2.676133 3.143586 0.000000 5 C 2.679679 2.880979 2.676137 1.389026 0.000000 6 C 3.149269 2.679688 2.021654 2.411004 1.388619 7 H 1.075927 2.130677 3.377977 2.457663 3.481378 8 H 2.120770 1.075880 2.121064 3.198100 3.574664 9 H 3.201085 3.574662 3.198108 2.121064 1.075880 10 H 3.448918 2.777819 2.391684 2.703861 2.126905 11 H 4.038704 3.481391 2.457674 3.377979 2.130677 12 H 1.074194 2.126903 2.703858 2.391695 2.777815 13 H 3.377734 2.130710 1.075894 4.034216 3.478722 14 H 2.702927 2.127047 1.074238 3.441408 2.771623 15 H 2.389430 2.771628 3.441408 1.074239 2.127046 16 H 2.457888 3.478714 4.034216 1.075894 2.130709 6 7 8 9 10 6 C 0.000000 7 H 4.038705 0.000000 8 H 3.201102 2.438646 0.000000 9 H 2.120769 4.043319 4.423961 0.000000 10 H 1.074194 4.165979 2.921387 3.056342 0.000000 11 H 1.075927 5.001960 4.043341 2.438646 1.801228 12 H 3.448914 1.801229 3.056341 2.921373 4.022429 13 H 2.457898 4.252311 2.438919 4.040895 2.545860 14 H 2.389415 3.754824 3.056694 2.915228 3.103254 15 H 2.702929 2.543095 2.915228 3.056693 2.552633 16 H 3.377735 2.630395 4.040881 2.438917 3.754988 11 12 13 14 15 11 H 0.000000 12 H 4.165971 0.000000 13 H 2.630418 3.754985 0.000000 14 H 2.543083 2.552629 1.801412 0.000000 15 H 3.754826 3.103277 4.159627 4.014029 0.000000 16 H 4.252311 2.545869 4.998276 4.159629 1.801413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011621 -1.179038 0.256832 2 6 0 1.412989 0.038188 -0.277518 3 6 0 0.942957 1.230987 0.256983 4 6 0 -0.942953 -1.230986 -0.256993 5 6 0 -1.412987 -0.038192 0.277518 6 6 0 -1.011626 1.179040 -0.256822 7 1 0 1.358821 -2.090307 -0.197766 8 1 0 1.803313 0.049347 -1.280035 9 1 0 -1.803308 -0.049359 1.280036 10 1 0 -0.857477 1.254882 -1.317189 11 1 0 -1.358832 2.090304 0.197782 12 1 0 0.857477 -1.254870 1.317200 13 1 0 1.241043 2.160372 -0.195715 14 1 0 0.782311 1.296652 1.317110 15 1 0 -0.782318 -1.296643 -1.317122 16 1 0 -1.241034 -2.160374 0.195702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5945668 4.0305214 2.4715181 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7763585874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619314909 A.U. after 11 cycles Convg = 0.6851D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161797 0.000618280 0.000452774 2 6 -0.000483487 -0.000070909 -0.000153436 3 6 -0.000024421 0.000392204 -0.000344595 4 6 0.000026310 -0.000391874 0.000344010 5 6 0.000481911 0.000071372 0.000151580 6 6 -0.000162726 -0.000618941 -0.000450847 7 1 -0.000030090 -0.000112540 -0.000051077 8 1 0.000132334 -0.000049001 -0.000097344 9 1 -0.000132317 0.000049028 0.000097421 10 1 -0.000115337 0.000059997 0.000105439 11 1 0.000030792 0.000112348 0.000050827 12 1 0.000114760 -0.000059577 -0.000104748 13 1 -0.000044624 -0.000078538 0.000018369 14 1 0.000231741 -0.000200371 -0.000173581 15 1 -0.000230819 0.000199825 0.000173169 16 1 0.000044177 0.000078695 -0.000017962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618941 RMS 0.000237420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000491608 RMS 0.000125545 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 Eigenvalues --- -0.14338 0.00595 0.00695 0.01330 0.01368 Eigenvalues --- 0.01447 0.01733 0.01892 0.01986 0.02066 Eigenvalues --- 0.02089 0.02314 0.02452 0.02500 0.04911 Eigenvalues --- 0.05218 0.06313 0.06795 0.07484 0.07488 Eigenvalues --- 0.07695 0.08157 0.10497 0.10608 0.13529 Eigenvalues --- 0.13761 0.18232 0.30123 0.34864 0.34939 Eigenvalues --- 0.35126 0.35201 0.35480 0.35707 0.35709 Eigenvalues --- 0.35787 0.35844 0.36066 0.41989 0.43713 Eigenvalues --- 0.57873 0.587461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14320 0.00087 -0.00496 -0.14319 0.00000 R6 R7 R8 R9 R10 1 0.00008 -0.00087 0.00496 0.14321 -0.00496 R11 R12 R13 R14 R15 1 0.00087 -0.14319 0.00000 0.00496 -0.00087 R16 A1 A2 A3 A4 1 -0.00001 -0.13006 0.00259 0.02174 -0.00032 A5 A6 A7 A8 A9 1 -0.02643 0.02677 -0.27454 0.13050 -0.00293 A10 A11 A12 A13 A14 1 0.07726 -0.00488 -0.02164 0.27453 0.00484 A15 A16 A17 A18 A19 1 -0.07723 0.00293 -0.13051 0.02166 0.00033 A20 A21 A22 A23 A24 1 -0.02677 0.02643 -0.00259 0.13006 -0.02174 A25 A26 A27 A28 A29 1 0.27465 -0.07758 0.00495 -0.27464 -0.00496 A30 D1 D2 D3 D4 1 0.07756 0.15903 0.15364 -0.02931 -0.03470 D5 D6 D7 D8 D9 1 0.16182 0.15883 -0.02932 0.15658 0.15359 D10 D11 D12 D13 D14 1 -0.03456 0.12095 0.06004 -0.01480 -0.01484 D15 D16 D17 D18 D19 1 -0.07575 -0.15058 0.06000 -0.00091 -0.07574 D20 D21 D22 D23 D24 1 0.16182 0.15655 -0.02926 -0.03452 0.15888 D25 D26 D27 D28 D29 1 0.15361 -0.02934 0.15903 -0.03470 0.15367 D30 D31 D32 D33 D34 1 0.16209 0.15671 0.12097 0.06012 -0.01477 D35 D36 D37 D38 D39 1 -0.01480 -0.07564 -0.15054 0.06013 -0.00071 D40 D41 D42 1 -0.07561 0.16208 0.15672 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02936 0.14320 0.00000 -0.14338 2 R2 0.00177 0.00087 0.00000 0.00595 3 R3 0.00130 -0.00496 0.00000 0.00695 4 R4 -0.02940 -0.14319 0.00000 0.01330 5 R5 -0.00001 0.00000 0.00000 0.01368 6 R6 0.65757 0.00008 0.00020 0.01447 7 R7 -0.00179 -0.00087 0.00034 0.01733 8 R8 -0.00132 0.00496 0.00001 0.01892 9 R9 -0.02940 0.14321 0.00000 0.01986 10 R10 -0.00132 -0.00496 0.00009 0.02066 11 R11 -0.00179 0.00087 0.00000 0.02089 12 R12 0.02936 -0.14319 0.00000 0.02314 13 R13 -0.00001 0.00000 0.00000 0.02452 14 R14 0.00130 0.00496 -0.00017 0.02500 15 R15 0.00177 -0.00087 0.00013 0.04911 16 R16 -0.65821 -0.00001 0.00014 0.05218 17 A1 -0.00135 -0.13006 -0.00018 0.06313 18 A2 -0.01394 0.00259 0.00000 0.06795 19 A3 -0.01690 0.02174 0.00014 0.07484 20 A4 -0.00001 -0.00032 0.00000 0.07488 21 A5 0.01039 -0.02643 0.00000 0.07695 22 A6 -0.01042 0.02677 -0.00019 0.08157 23 A7 -0.07384 -0.27454 0.00037 0.10497 24 A8 0.00162 0.13050 0.00000 0.10608 25 A9 0.01378 -0.00293 -0.00008 0.13529 26 A10 0.01496 0.07726 0.00000 0.13761 27 A11 -0.00710 -0.00488 -0.00044 0.18232 28 A12 0.01688 -0.02164 -0.00045 0.30123 29 A13 -0.07384 0.27453 0.00000 0.34864 30 A14 -0.00710 0.00484 -0.00009 0.34939 31 A15 0.01496 -0.07723 0.00000 0.35126 32 A16 0.01378 0.00293 -0.00003 0.35201 33 A17 0.00162 -0.13051 0.00000 0.35480 34 A18 0.01688 0.02166 0.00000 0.35707 35 A19 -0.00001 0.00033 0.00000 0.35709 36 A20 -0.01043 -0.02677 0.00000 0.35787 37 A21 0.01039 0.02643 -0.00003 0.35844 38 A22 -0.01394 -0.00259 0.00011 0.36066 39 A23 -0.00135 0.13006 0.00000 0.41989 40 A24 -0.01690 -0.02174 -0.00043 0.43713 41 A25 0.07378 0.27465 0.00000 0.57873 42 A26 -0.01489 -0.07758 0.00057 0.58746 43 A27 0.00706 0.00495 0.000001000.00000 44 A28 0.07378 -0.27464 0.000001000.00000 45 A29 0.00706 -0.00496 0.000001000.00000 46 A30 -0.01489 0.07756 0.000001000.00000 47 D1 0.05603 0.15903 0.000001000.00000 48 D2 0.05826 0.15364 0.000001000.00000 49 D3 -0.00900 -0.02931 0.000001000.00000 50 D4 -0.00677 -0.03470 0.000001000.00000 51 D5 0.06156 0.16182 0.000001000.00000 52 D6 0.05643 0.15883 0.000001000.00000 53 D7 -0.00858 -0.02932 0.000001000.00000 54 D8 0.06349 0.15658 0.000001000.00000 55 D9 0.05836 0.15359 0.000001000.00000 56 D10 -0.00665 -0.03456 0.000001000.00000 57 D11 0.00000 0.12095 0.000001000.00000 58 D12 0.03771 0.06004 0.000001000.00000 59 D13 0.08893 -0.01480 0.000001000.00000 60 D14 -0.08892 -0.01484 0.000001000.00000 61 D15 -0.05121 -0.07575 0.000001000.00000 62 D16 0.00000 -0.15058 0.000001000.00000 63 D17 -0.03771 0.06000 0.000001000.00000 64 D18 0.00000 -0.00091 0.000001000.00000 65 D19 0.05121 -0.07574 0.000001000.00000 66 D20 -0.06156 0.16182 0.000001000.00000 67 D21 -0.06349 0.15655 0.000001000.00000 68 D22 0.00858 -0.02926 0.000001000.00000 69 D23 0.00665 -0.03452 0.000001000.00000 70 D24 -0.05643 0.15888 0.000001000.00000 71 D25 -0.05836 0.15361 0.000001000.00000 72 D26 0.00900 -0.02934 0.000001000.00000 73 D27 -0.05603 0.15903 0.000001000.00000 74 D28 0.00677 -0.03470 0.000001000.00000 75 D29 -0.05826 0.15367 0.000001000.00000 76 D30 0.06114 0.16209 0.000001000.00000 77 D31 0.06336 0.15671 0.000001000.00000 78 D32 0.00000 0.12097 0.000001000.00000 79 D33 0.03771 0.06012 0.000001000.00000 80 D34 0.08886 -0.01477 0.000001000.00000 81 D35 -0.08886 -0.01480 0.000001000.00000 82 D36 -0.05114 -0.07564 0.000001000.00000 83 D37 0.00000 -0.15054 0.000001000.00000 84 D38 -0.03772 0.06013 0.000001000.00000 85 D39 0.00000 -0.00071 0.000001000.00000 86 D40 0.05114 -0.07561 0.000001000.00000 87 D41 -0.06114 0.16208 0.000001000.00000 88 D42 -0.06336 0.15672 0.000001000.00000 RFO step: Lambda0=2.365901919D-11 Lambda=-1.71175588D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240853 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62411 0.00049 0.00000 0.00127 0.00127 2.62538 R2 2.03321 0.00002 0.00000 0.00012 0.00012 2.03332 R3 2.02993 0.00003 0.00000 0.00010 0.00010 2.03003 R4 2.62488 0.00006 0.00000 0.00006 0.00006 2.62494 R5 2.03312 -0.00001 0.00000 -0.00005 -0.00005 2.03307 R6 5.94052 0.00033 0.00000 0.00739 0.00739 5.94791 R7 2.03314 0.00004 0.00000 0.00014 0.00014 2.03329 R8 2.03002 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R9 2.62488 0.00006 0.00000 0.00006 0.00006 2.62494 R10 2.03002 -0.00001 0.00000 -0.00001 -0.00001 2.03000 R11 2.03314 0.00004 0.00000 0.00014 0.00014 2.03329 R12 2.62411 0.00049 0.00000 0.00127 0.00127 2.62538 R13 2.03312 -0.00001 0.00000 -0.00005 -0.00005 2.03307 R14 2.02993 0.00003 0.00000 0.00010 0.00010 2.03003 R15 2.03321 0.00002 0.00000 0.00012 0.00012 2.03332 R16 5.95126 -0.00017 0.00000 -0.00599 -0.00600 5.94526 A1 2.07895 0.00005 0.00000 -0.00167 -0.00167 2.07728 A2 2.07512 -0.00003 0.00000 -0.00061 -0.00061 2.07451 A3 1.98624 -0.00002 0.00000 0.00019 0.00018 1.98642 A4 2.10233 -0.00012 0.00000 0.00074 0.00074 2.10307 A5 2.06295 0.00006 0.00000 0.00007 0.00006 2.06301 A6 2.06283 0.00009 0.00000 0.00040 0.00040 2.06324 A7 1.00931 -0.00013 0.00000 -0.00182 -0.00182 1.00749 A8 2.07845 0.00007 0.00000 -0.00111 -0.00111 2.07734 A9 2.07470 -0.00005 0.00000 -0.00036 -0.00036 2.07433 A10 2.45584 -0.00006 0.00000 -0.00118 -0.00118 2.45466 A11 1.69059 0.00019 0.00000 0.00408 0.00408 1.69467 A12 1.98654 -0.00006 0.00000 -0.00025 -0.00026 1.98628 A13 1.00932 -0.00013 0.00000 -0.00183 -0.00183 1.00748 A14 1.69059 0.00019 0.00000 0.00408 0.00408 1.69467 A15 2.45584 -0.00006 0.00000 -0.00118 -0.00118 2.45466 A16 2.07469 -0.00005 0.00000 -0.00036 -0.00036 2.07434 A17 2.07845 0.00007 0.00000 -0.00111 -0.00111 2.07734 A18 1.98654 -0.00006 0.00000 -0.00025 -0.00025 1.98628 A19 2.10233 -0.00012 0.00000 0.00073 0.00073 2.10306 A20 2.06283 0.00009 0.00000 0.00041 0.00040 2.06324 A21 2.06294 0.00006 0.00000 0.00007 0.00007 2.06301 A22 2.07512 -0.00003 0.00000 -0.00061 -0.00062 2.07450 A23 2.07895 0.00005 0.00000 -0.00167 -0.00167 2.07728 A24 1.98624 -0.00002 0.00000 0.00019 0.00018 1.98642 A25 1.00816 -0.00014 0.00000 -0.00044 -0.00044 1.00772 A26 2.45370 -0.00009 0.00000 0.00255 0.00254 2.45624 A27 1.69277 0.00016 0.00000 0.00008 0.00007 1.69285 A28 1.00815 -0.00014 0.00000 -0.00041 -0.00041 1.00774 A29 1.69278 0.00016 0.00000 0.00006 0.00006 1.69283 A30 2.45369 -0.00009 0.00000 0.00255 0.00255 2.45624 D1 3.10068 0.00006 0.00000 0.00505 0.00505 3.10573 D2 0.31571 -0.00005 0.00000 0.00119 0.00119 0.31690 D3 -0.62350 0.00005 0.00000 0.00126 0.00126 -0.62224 D4 2.87471 -0.00005 0.00000 -0.00260 -0.00260 2.87212 D5 -0.76352 -0.00012 0.00000 -0.00020 -0.00020 -0.76372 D6 -3.10464 0.00000 0.00000 0.00114 0.00113 -3.10350 D7 0.62059 0.00009 0.00000 0.00440 0.00440 0.62499 D8 2.02147 -0.00002 0.00000 0.00359 0.00359 2.02506 D9 -0.31964 0.00011 0.00000 0.00493 0.00493 -0.31471 D10 -2.87760 0.00019 0.00000 0.00819 0.00819 -2.86941 D11 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D12 -1.04857 -0.00016 0.00000 -0.00267 -0.00268 -1.05124 D13 1.43220 0.00000 0.00000 0.00341 0.00340 1.43561 D14 -1.43222 0.00000 0.00000 -0.00334 -0.00334 -1.43556 D15 0.66081 -0.00016 0.00000 -0.00604 -0.00604 0.65477 D16 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14156 D17 1.04855 0.00016 0.00000 0.00273 0.00274 1.05128 D18 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D19 -0.66084 0.00016 0.00000 0.00612 0.00612 -0.65472 D20 0.76352 0.00012 0.00000 0.00020 0.00020 0.76372 D21 -2.02147 0.00002 0.00000 -0.00359 -0.00359 -2.02506 D22 -0.62060 -0.00009 0.00000 -0.00438 -0.00438 -0.62498 D23 2.87759 -0.00019 0.00000 -0.00817 -0.00817 2.86942 D24 3.10463 0.00000 0.00000 -0.00113 -0.00113 3.10350 D25 0.31964 -0.00010 0.00000 -0.00492 -0.00492 0.31472 D26 0.62349 -0.00005 0.00000 -0.00123 -0.00123 0.62225 D27 -3.10069 -0.00006 0.00000 -0.00504 -0.00504 -3.10572 D28 -2.87472 0.00006 0.00000 0.00262 0.00262 -2.87210 D29 -0.31571 0.00005 0.00000 -0.00118 -0.00118 -0.31689 D30 0.76249 0.00020 0.00000 0.00152 0.00152 0.76401 D31 -2.02248 0.00010 0.00000 -0.00234 -0.00234 -2.02482 D32 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D33 1.04921 0.00011 0.00000 0.00071 0.00071 1.04992 D34 -1.43173 -0.00004 0.00000 -0.00439 -0.00439 -1.43612 D35 1.43171 0.00004 0.00000 0.00445 0.00446 1.43616 D36 -0.66066 0.00015 0.00000 0.00514 0.00515 -0.65552 D37 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14156 D38 -1.04923 -0.00011 0.00000 -0.00066 -0.00066 -1.04990 D39 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D40 0.66064 -0.00015 0.00000 -0.00507 -0.00508 0.65556 D41 -0.76250 -0.00020 0.00000 -0.00149 -0.00149 -0.76399 D42 2.02248 -0.00010 0.00000 0.00236 0.00236 2.02484 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.009571 0.001800 NO RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-8.564865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368346 -0.549347 0.548036 2 6 0 0.706848 -1.140263 -0.521250 3 6 0 0.150225 -0.358004 -1.525104 4 6 0 -0.150221 0.358025 1.525104 5 6 0 -0.706856 1.140268 0.521245 6 6 0 -1.368343 0.549326 -0.548034 7 1 0 1.761474 -1.176053 1.329344 8 1 0 0.347398 -2.147366 -0.402914 9 1 0 -0.347423 2.147375 0.402899 10 1 0 -1.945546 -0.339675 -0.373341 11 1 0 -1.761476 1.176014 -1.329354 12 1 0 1.945555 0.339654 0.373361 13 1 0 -0.387396 -0.838483 -2.323738 14 1 0 0.657382 0.540857 -1.823122 15 1 0 -0.657356 -0.540848 1.823123 16 1 0 0.387389 0.838520 2.323736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389293 0.000000 3 C 2.412124 1.389057 0.000000 4 C 2.020900 2.677126 3.147497 0.000000 5 C 2.676188 2.878572 2.677116 1.389057 0.000000 6 C 3.146096 2.676162 2.020881 2.412119 1.389293 7 H 1.075989 2.130309 3.378343 2.458922 3.480089 8 H 2.121392 1.075855 2.121321 3.200292 3.574081 9 H 3.199569 3.574088 3.200278 2.121322 1.075855 10 H 3.445980 2.774529 2.391475 2.704454 2.127173 11 H 4.036985 3.480056 2.458888 3.378340 2.130309 12 H 1.074246 2.127176 2.704460 2.391470 2.774552 13 H 3.378359 2.130118 1.075970 4.037508 3.480148 14 H 2.704885 2.126848 1.074232 3.449097 2.777858 15 H 2.393614 2.777848 3.449094 1.074232 2.126850 16 H 2.457959 3.480170 4.037510 1.075970 2.130117 6 7 8 9 10 6 C 0.000000 7 H 4.036984 0.000000 8 H 3.199528 2.437986 0.000000 9 H 2.121394 4.043628 4.424581 0.000000 10 H 1.074246 4.164212 2.919969 3.056463 0.000000 11 H 1.075989 5.001207 4.043575 2.437989 1.801432 12 H 3.445990 1.801432 3.056464 2.920013 4.019915 13 H 2.457924 4.251659 2.437758 4.043698 2.545720 14 H 2.393633 3.755641 3.056080 2.923304 3.106837 15 H 2.704879 2.549126 2.923299 3.056083 2.554282 16 H 3.378356 2.633520 4.043728 2.437758 3.755656 11 12 13 14 15 11 H 0.000000 12 H 4.164230 0.000000 13 H 2.633456 3.755663 0.000000 14 H 2.549138 2.554292 1.801321 0.000000 15 H 3.755637 3.106806 4.166284 4.024143 0.000000 16 H 4.251657 2.545724 5.001164 4.166284 1.801322 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 0.967766 1.213262 -0.256753 2 6 0 1.412125 0.010502 0.278081 3 6 0 0.986723 -1.198787 -0.256834 4 6 0 -0.986734 1.198788 0.256817 5 6 0 -1.412130 -0.010510 -0.278080 6 6 0 -0.967750 -1.213256 0.256768 7 1 0 1.285982 2.135528 0.197028 8 1 0 1.804440 0.013625 1.279851 9 1 0 -1.804455 -0.013649 -1.279846 10 1 0 -0.811637 -1.282891 1.317326 11 1 0 -1.285953 -2.135533 -0.197000 12 1 0 0.811648 1.282916 -1.317309 13 1 0 1.317632 -2.116013 0.198036 14 1 0 0.834227 -1.271276 -1.317714 15 1 0 -0.834218 1.271292 1.317692 16 1 0 -1.317660 2.116006 -0.198059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913017 4.0331070 2.4717613 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7610631853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321073 A.U. after 13 cycles Convg = 0.6721D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004178 0.000016742 -0.000047652 2 6 0.000235600 -0.000141521 0.000101491 3 6 -0.000040051 0.000115207 -0.000092545 4 6 0.000034959 -0.000113439 0.000092918 5 6 -0.000230844 0.000139944 -0.000095772 6 6 0.000005577 -0.000017114 0.000041520 7 1 -0.000106306 0.000020863 0.000062595 8 1 -0.000016198 0.000020226 0.000014843 9 1 0.000016161 -0.000020325 -0.000014994 10 1 -0.000063346 0.000054242 0.000024790 11 1 0.000104736 -0.000020161 -0.000061768 12 1 0.000063765 -0.000054698 -0.000025511 13 1 -0.000046743 -0.000019380 0.000021269 14 1 -0.000076421 0.000067308 0.000029458 15 1 0.000075268 -0.000066311 -0.000028723 16 1 0.000048023 0.000018418 -0.000021918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235600 RMS 0.000078374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214435 RMS 0.000049664 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.14338 0.00595 0.00695 0.01280 0.01330 Eigenvalues --- 0.01368 0.01810 0.01916 0.01986 0.02088 Eigenvalues --- 0.02315 0.02443 0.02453 0.02979 0.04946 Eigenvalues --- 0.05175 0.06426 0.06795 0.07464 0.07489 Eigenvalues --- 0.07696 0.08117 0.10570 0.10610 0.13575 Eigenvalues --- 0.13778 0.18253 0.30180 0.34864 0.34940 Eigenvalues --- 0.35126 0.35199 0.35480 0.35707 0.35710 Eigenvalues --- 0.35787 0.35849 0.36066 0.41989 0.44074 Eigenvalues --- 0.57873 0.588041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14316 0.00086 -0.00497 -0.14315 0.00000 R6 R7 R8 R9 R10 1 -0.00024 -0.00086 0.00497 0.14324 -0.00496 R11 R12 R13 R14 R15 1 0.00087 -0.14323 0.00000 0.00496 -0.00087 R16 A1 A2 A3 A4 1 0.00011 -0.13079 0.00256 0.02168 0.00012 A5 A6 A7 A8 A9 1 -0.02667 0.02650 -0.27456 0.13057 -0.00210 A10 A11 A12 A13 A14 1 0.07712 -0.00536 -0.02166 0.27465 0.00511 A15 A16 A17 A18 A19 1 -0.07706 0.00216 -0.13052 0.02169 -0.00021 A20 A21 A22 A23 A24 1 -0.02654 0.02669 -0.00254 0.13091 -0.02172 A25 A26 A27 A28 A29 1 0.27455 -0.07706 0.00511 -0.27452 -0.00498 A30 D1 D2 D3 D4 1 0.07677 0.15850 0.15344 -0.02948 -0.03454 D5 D6 D7 D8 D9 1 0.16201 0.15878 -0.02946 0.15657 0.15334 D10 D11 D12 D13 D14 1 -0.03490 0.12087 0.06030 -0.01499 -0.01483 D15 D16 D17 D18 D19 1 -0.07540 -0.15069 0.06009 -0.00048 -0.07577 D20 D21 D22 D23 D24 1 0.16196 0.15687 -0.02918 -0.03428 0.15880 D25 D26 D27 D28 D29 1 0.15371 -0.02917 0.15900 -0.03459 0.15358 D30 D31 D32 D33 D34 1 0.16186 0.15680 0.12104 0.06021 -0.01468 D35 D36 D37 D38 D39 1 -0.01506 -0.07589 -0.15078 0.06014 -0.00068 D40 D41 D42 1 -0.07557 0.16198 0.15656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02944 0.14316 0.00000 -0.14338 2 R2 0.00178 0.00086 0.00000 0.00595 3 R3 0.00131 -0.00497 0.00000 0.00695 4 R4 -0.02942 -0.14315 -0.00003 0.01280 5 R5 0.00000 0.00000 0.00000 0.01330 6 R6 0.65803 -0.00024 0.00000 0.01368 7 R7 -0.00178 -0.00086 0.00000 0.01810 8 R8 -0.00131 0.00497 0.00001 0.01916 9 R9 -0.02942 0.14324 0.00000 0.01986 10 R10 -0.00131 -0.00496 0.00000 0.02088 11 R11 -0.00178 0.00087 0.00000 0.02315 12 R12 0.02944 -0.14323 0.00000 0.02443 13 R13 0.00000 0.00000 0.00000 0.02453 14 R14 0.00131 0.00496 -0.00022 0.02979 15 R15 0.00178 -0.00087 0.00017 0.04946 16 R16 -0.65787 0.00011 -0.00002 0.05175 17 A1 -0.00166 -0.13079 0.00012 0.06426 18 A2 -0.01389 0.00256 0.00000 0.06795 19 A3 -0.01686 0.02168 0.00006 0.07464 20 A4 0.00002 0.00012 0.00000 0.07489 21 A5 0.01027 -0.02667 0.00000 0.07696 22 A6 -0.01028 0.02650 0.00002 0.08117 23 A7 -0.07373 -0.27456 -0.00007 0.10570 24 A8 0.00153 0.13057 0.00000 0.10610 25 A9 0.01402 -0.00210 0.00006 0.13575 26 A10 0.01477 0.07712 0.00000 0.13778 27 A11 -0.00721 -0.00536 0.00006 0.18253 28 A12 0.01688 -0.02166 -0.00001 0.30180 29 A13 -0.07373 0.27465 0.00000 0.34864 30 A14 -0.00721 0.00511 0.00001 0.34940 31 A15 0.01477 -0.07706 0.00000 0.35126 32 A16 0.01402 0.00216 -0.00001 0.35199 33 A17 0.00153 -0.13052 0.00000 0.35480 34 A18 0.01688 0.02169 0.00000 0.35707 35 A19 0.00002 -0.00021 0.00002 0.35710 36 A20 -0.01028 -0.02654 0.00000 0.35787 37 A21 0.01027 0.02669 0.00002 0.35849 38 A22 -0.01389 -0.00254 -0.00001 0.36066 39 A23 -0.00165 0.13091 0.00000 0.41989 40 A24 -0.01687 -0.02172 -0.00026 0.44074 41 A25 0.07370 0.27455 0.00000 0.57873 42 A26 -0.01477 -0.07706 0.00020 0.58804 43 A27 0.00718 0.00511 0.000001000.00000 44 A28 0.07370 -0.27452 0.000001000.00000 45 A29 0.00718 -0.00498 0.000001000.00000 46 A30 -0.01477 0.07677 0.000001000.00000 47 D1 0.05621 0.15850 0.000001000.00000 48 D2 0.05819 0.15344 0.000001000.00000 49 D3 -0.00868 -0.02948 0.000001000.00000 50 D4 -0.00670 -0.03454 0.000001000.00000 51 D5 0.06133 0.16201 0.000001000.00000 52 D6 0.05609 0.15878 0.000001000.00000 53 D7 -0.00879 -0.02946 0.000001000.00000 54 D8 0.06340 0.15657 0.000001000.00000 55 D9 0.05816 0.15334 0.000001000.00000 56 D10 -0.00672 -0.03490 0.000001000.00000 57 D11 0.00000 0.12087 0.000001000.00000 58 D12 0.03765 0.06030 0.000001000.00000 59 D13 0.08883 -0.01499 0.000001000.00000 60 D14 -0.08883 -0.01483 0.000001000.00000 61 D15 -0.05118 -0.07540 0.000001000.00000 62 D16 0.00000 -0.15069 0.000001000.00000 63 D17 -0.03764 0.06009 0.000001000.00000 64 D18 0.00000 -0.00048 0.000001000.00000 65 D19 0.05118 -0.07577 0.000001000.00000 66 D20 -0.06133 0.16196 0.000001000.00000 67 D21 -0.06341 0.15687 0.000001000.00000 68 D22 0.00879 -0.02918 0.000001000.00000 69 D23 0.00672 -0.03428 0.000001000.00000 70 D24 -0.05609 0.15880 0.000001000.00000 71 D25 -0.05816 0.15371 0.000001000.00000 72 D26 0.00868 -0.02917 0.000001000.00000 73 D27 -0.05621 0.15900 0.000001000.00000 74 D28 0.00670 -0.03459 0.000001000.00000 75 D29 -0.05819 0.15358 0.000001000.00000 76 D30 0.06146 0.16186 0.000001000.00000 77 D31 0.06344 0.15680 0.000001000.00000 78 D32 0.00000 0.12104 0.000001000.00000 79 D33 0.03770 0.06021 0.000001000.00000 80 D34 0.08890 -0.01468 0.000001000.00000 81 D35 -0.08891 -0.01506 0.000001000.00000 82 D36 -0.05121 -0.07589 0.000001000.00000 83 D37 0.00000 -0.15078 0.000001000.00000 84 D38 -0.03770 0.06014 0.000001000.00000 85 D39 0.00000 -0.00068 0.000001000.00000 86 D40 0.05121 -0.07557 0.000001000.00000 87 D41 -0.06146 0.16198 0.000001000.00000 88 D42 -0.06344 0.15656 0.000001000.00000 RFO step: Lambda0=1.090493390D-10 Lambda=-2.87528309D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102498 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62538 -0.00005 0.00000 -0.00014 -0.00014 2.62524 R2 2.03332 -0.00001 0.00000 0.00002 0.00002 2.03334 R3 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R4 2.62494 0.00021 0.00000 0.00047 0.00047 2.62540 R5 2.03307 -0.00001 0.00000 -0.00003 -0.00003 2.03304 R6 5.94791 -0.00007 0.00000 -0.00180 -0.00180 5.94611 R7 2.03329 0.00002 0.00000 0.00007 0.00007 2.03336 R8 2.03001 0.00001 0.00000 0.00001 0.00001 2.03001 R9 2.62494 0.00021 0.00000 0.00046 0.00046 2.62540 R10 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R11 2.03329 0.00002 0.00000 0.00007 0.00007 2.03335 R12 2.62538 -0.00004 0.00000 -0.00014 -0.00014 2.62524 R13 2.03307 -0.00001 0.00000 -0.00003 -0.00003 2.03304 R14 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R15 2.03332 -0.00001 0.00000 0.00002 0.00002 2.03334 R16 5.94526 0.00002 0.00000 0.00047 0.00047 5.94573 A1 2.07728 0.00001 0.00000 -0.00009 -0.00009 2.07719 A2 2.07451 -0.00001 0.00000 0.00005 0.00005 2.07456 A3 1.98642 0.00001 0.00000 -0.00018 -0.00018 1.98624 A4 2.10307 -0.00001 0.00000 -0.00013 -0.00013 2.10294 A5 2.06301 0.00001 0.00000 0.00007 0.00007 2.06308 A6 2.06324 -0.00002 0.00000 -0.00031 -0.00031 2.06293 A7 1.00749 -0.00004 0.00000 0.00034 0.00034 1.00783 A8 2.07734 0.00000 0.00000 -0.00034 -0.00034 2.07700 A9 2.07433 0.00004 0.00000 0.00063 0.00063 2.07496 A10 2.45466 -0.00003 0.00000 -0.00031 -0.00031 2.45435 A11 1.69467 0.00000 0.00000 -0.00035 -0.00035 1.69432 A12 1.98628 0.00001 0.00000 0.00018 0.00018 1.98646 A13 1.00748 -0.00004 0.00000 0.00034 0.00034 1.00783 A14 1.69467 0.00000 0.00000 -0.00032 -0.00032 1.69435 A15 2.45466 -0.00003 0.00000 -0.00034 -0.00034 2.45432 A16 2.07434 0.00004 0.00000 0.00063 0.00063 2.07496 A17 2.07734 0.00000 0.00000 -0.00034 -0.00034 2.07700 A18 1.98628 0.00001 0.00000 0.00018 0.00018 1.98646 A19 2.10306 -0.00001 0.00000 -0.00011 -0.00011 2.10295 A20 2.06324 -0.00002 0.00000 -0.00031 -0.00031 2.06292 A21 2.06301 0.00001 0.00000 0.00005 0.00005 2.06307 A22 2.07450 -0.00001 0.00000 0.00006 0.00005 2.07456 A23 2.07728 0.00001 0.00000 -0.00009 -0.00009 2.07719 A24 1.98642 0.00001 0.00000 -0.00018 -0.00018 1.98624 A25 1.00772 -0.00001 0.00000 0.00019 0.00019 1.00791 A26 2.45624 -0.00005 0.00000 -0.00157 -0.00157 2.45468 A27 1.69285 0.00003 0.00000 0.00159 0.00159 1.69444 A28 1.00774 -0.00001 0.00000 0.00015 0.00015 1.00789 A29 1.69283 0.00003 0.00000 0.00161 0.00161 1.69445 A30 2.45624 -0.00005 0.00000 -0.00156 -0.00156 2.45468 D1 3.10573 -0.00012 0.00000 -0.00274 -0.00274 3.10299 D2 0.31690 -0.00005 0.00000 -0.00151 -0.00151 0.31539 D3 -0.62224 -0.00009 0.00000 -0.00320 -0.00320 -0.62543 D4 2.87212 -0.00003 0.00000 -0.00196 -0.00196 2.87015 D5 -0.76372 0.00002 0.00000 0.00067 0.00067 -0.76305 D6 -3.10350 0.00006 0.00000 0.00087 0.00087 -3.10263 D7 0.62499 -0.00003 0.00000 -0.00004 -0.00004 0.62494 D8 2.02506 -0.00004 0.00000 -0.00049 -0.00049 2.02458 D9 -0.31471 0.00000 0.00000 -0.00029 -0.00029 -0.31500 D10 -2.86941 -0.00009 0.00000 -0.00120 -0.00120 -2.87061 D11 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D12 -1.05124 0.00006 0.00000 0.00087 0.00087 -1.05037 D13 1.43561 0.00003 0.00000 -0.00001 -0.00001 1.43559 D14 -1.43556 -0.00003 0.00000 -0.00005 -0.00005 -1.43561 D15 0.65477 0.00002 0.00000 0.00084 0.00084 0.65561 D16 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D17 1.05128 -0.00006 0.00000 -0.00093 -0.00093 1.05035 D18 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D19 -0.65472 -0.00002 0.00000 -0.00092 -0.00092 -0.65564 D20 0.76372 -0.00002 0.00000 -0.00065 -0.00065 0.76307 D21 -2.02506 0.00003 0.00000 0.00050 0.00050 -2.02456 D22 -0.62498 0.00003 0.00000 0.00003 0.00003 -0.62495 D23 2.86942 0.00009 0.00000 0.00118 0.00118 2.87060 D24 3.10350 -0.00006 0.00000 -0.00088 -0.00088 3.10262 D25 0.31472 0.00000 0.00000 0.00027 0.00027 0.31499 D26 0.62225 0.00009 0.00000 0.00316 0.00316 0.62542 D27 -3.10572 0.00011 0.00000 0.00272 0.00272 -3.10301 D28 -2.87210 0.00003 0.00000 0.00194 0.00194 -2.87016 D29 -0.31689 0.00005 0.00000 0.00149 0.00149 -0.31540 D30 0.76401 -0.00006 0.00000 -0.00093 -0.00093 0.76307 D31 -2.02482 0.00001 0.00000 0.00030 0.00030 -2.02453 D32 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D33 1.04992 0.00002 0.00000 0.00102 0.00102 1.05094 D34 -1.43612 0.00002 0.00000 0.00075 0.00075 -1.43537 D35 1.43616 -0.00002 0.00000 -0.00082 -0.00082 1.43535 D36 -0.65552 0.00000 0.00000 0.00021 0.00021 -0.65531 D37 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14157 D38 -1.04990 -0.00003 0.00000 -0.00104 -0.00104 -1.05093 D39 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D40 0.65556 0.00000 0.00000 -0.00027 -0.00027 0.65529 D41 -0.76399 0.00005 0.00000 0.00090 0.00090 -0.76309 D42 2.02484 -0.00001 0.00000 -0.00032 -0.00032 2.02452 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003144 0.001800 NO RMS Displacement 0.001025 0.001200 YES Predicted change in Energy=-1.437613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368435 -0.549185 0.548293 2 6 0 0.707497 -1.140236 -0.521167 3 6 0 0.149950 -0.357782 -1.524697 4 6 0 -0.149946 0.357773 1.524694 5 6 0 -0.707487 1.140226 0.521161 6 6 0 -1.368450 0.549193 -0.548294 7 1 0 1.760004 -1.175752 1.330509 8 1 0 0.348056 -2.147337 -0.402951 9 1 0 -0.348026 2.147319 0.402937 10 1 0 -1.947178 -0.338791 -0.373485 11 1 0 -1.760025 1.175771 -1.330498 12 1 0 1.947152 0.338806 0.373485 13 1 0 -0.387910 -0.838590 -2.323018 14 1 0 0.655719 0.541890 -1.822644 15 1 0 -0.655730 -0.541883 1.822663 16 1 0 0.387938 0.838578 2.323002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389217 0.000000 3 C 2.412183 1.389304 0.000000 4 C 2.020250 2.676712 3.146544 0.000000 5 C 2.676620 2.879086 2.676707 1.389303 0.000000 6 C 3.146343 2.676651 2.020273 2.412193 1.389218 7 H 1.075999 2.130196 3.378394 2.457095 3.479556 8 H 2.121350 1.075837 2.121336 3.199905 3.574384 9 H 3.199766 3.574369 3.199887 2.121333 1.075837 10 H 3.447786 2.776945 2.392404 2.705241 2.127139 11 H 4.036408 3.479594 2.457133 3.378402 2.130199 12 H 1.074244 2.127138 2.705230 2.392376 2.776903 13 H 3.378303 2.130159 1.076005 4.036434 3.479540 14 H 2.705503 2.127456 1.074236 3.447849 2.776645 15 H 2.391927 2.776679 3.447873 1.074236 2.127457 16 H 2.457001 3.479528 4.036421 1.076005 2.130158 6 7 8 9 10 6 C 0.000000 7 H 4.036404 0.000000 8 H 3.199811 2.437716 0.000000 9 H 2.121346 4.043140 4.424709 0.000000 10 H 1.074244 4.165009 2.922294 3.056282 0.000000 11 H 1.076000 5.000123 4.043191 2.437713 1.801333 12 H 3.447776 1.801334 3.056284 2.922230 4.022799 13 H 2.457040 4.251526 2.437442 4.043275 2.545938 14 H 2.391919 3.756609 3.056489 2.922005 3.106563 15 H 2.705523 2.545540 2.922057 3.056487 2.555807 16 H 3.378310 2.631565 4.043277 2.437436 3.756328 11 12 13 14 15 11 H 0.000000 12 H 4.165002 0.000000 13 H 2.631624 3.756316 0.000000 14 H 2.545551 2.555783 1.801460 0.000000 15 H 3.756625 3.106561 4.164905 4.022775 0.000000 16 H 4.251530 2.545886 5.000033 4.164865 1.801459 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 -0.976641 -1.206266 -0.256783 2 6 0 -1.412514 -0.000327 0.277678 3 6 0 -0.977241 1.205916 -0.256812 4 6 0 0.977234 -1.205919 0.256815 5 6 0 1.412501 0.000324 -0.277680 6 6 0 0.976657 1.206273 0.256785 7 1 0 -1.300304 -2.126078 0.198148 8 1 0 -1.804907 -0.000350 1.279403 9 1 0 1.804873 0.000344 -1.279413 10 1 0 0.822722 1.277897 1.317527 11 1 0 1.300336 2.126080 -0.198148 12 1 0 -0.822693 -1.277886 -1.317524 13 1 0 -1.301229 2.125448 0.198470 14 1 0 -0.822773 1.277897 -1.317445 15 1 0 0.822795 -1.277910 1.317451 16 1 0 1.301199 -2.125450 -0.198484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911339 4.0338787 2.4718432 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7651458610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322367 A.U. after 12 cycles Convg = 0.9694D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094509 0.000004100 0.000039280 2 6 0.000002144 0.000024451 -0.000082762 3 6 -0.000044177 -0.000037115 -0.000003094 4 6 0.000047965 0.000033970 0.000002348 5 6 -0.000008420 -0.000021469 0.000077500 6 6 -0.000093983 -0.000003523 -0.000032072 7 1 -0.000020374 -0.000013705 0.000000438 8 1 -0.000024354 0.000008795 0.000017542 9 1 0.000024441 -0.000008562 -0.000017358 10 1 0.000025860 -0.000024447 -0.000014725 11 1 0.000022427 0.000013387 -0.000001201 12 1 -0.000024749 0.000023801 0.000014317 13 1 0.000007109 0.000004467 -0.000000219 14 1 0.000021794 -0.000012251 0.000008161 15 1 -0.000021677 0.000011613 -0.000008937 16 1 -0.000008518 -0.000003512 0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094509 RMS 0.000031882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053293 RMS 0.000014861 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.14338 0.00595 0.00695 0.01329 0.01368 Eigenvalues --- 0.01423 0.01800 0.01950 0.01986 0.02088 Eigenvalues --- 0.02315 0.02397 0.02453 0.02974 0.04572 Eigenvalues --- 0.05298 0.06695 0.06794 0.07407 0.07489 Eigenvalues --- 0.07696 0.08066 0.10593 0.10609 0.13586 Eigenvalues --- 0.13773 0.18261 0.30224 0.34864 0.34938 Eigenvalues --- 0.35126 0.35196 0.35480 0.35707 0.35711 Eigenvalues --- 0.35787 0.35850 0.36064 0.41989 0.44190 Eigenvalues --- 0.57873 0.587101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14320 0.00087 -0.00496 -0.14314 0.00000 R6 R7 R8 R9 R10 1 -0.00034 -0.00086 0.00496 0.14325 -0.00496 R11 R12 R13 R14 R15 1 0.00087 -0.14319 0.00000 0.00497 -0.00087 R16 A1 A2 A3 A4 1 -0.00004 -0.13056 0.00217 0.02165 -0.00004 A5 A6 A7 A8 A9 1 -0.02659 0.02653 -0.27463 0.13050 -0.00219 A10 A11 A12 A13 A14 1 0.07706 -0.00515 -0.02169 0.27479 0.00489 A15 A16 A17 A18 A19 1 -0.07701 0.00228 -0.13054 0.02175 -0.00004 A20 A21 A22 A23 A24 1 -0.02664 0.02657 -0.00213 0.13061 -0.02174 A25 A26 A27 A28 A29 1 0.27477 -0.07735 0.00536 -0.27466 -0.00485 A30 D1 D2 D3 D4 1 0.07675 0.15822 0.15328 -0.02997 -0.03491 D5 D6 D7 D8 D9 1 0.16209 0.15890 -0.02942 0.15651 0.15332 D10 D11 D12 D13 D14 1 -0.03500 0.12086 0.06033 -0.01496 -0.01488 D15 D16 D17 D18 D19 1 -0.07541 -0.15070 0.06008 -0.00045 -0.07574 D20 D21 D22 D23 D24 1 0.16174 0.15680 -0.02945 -0.03439 0.15865 D25 D26 D27 D28 D29 1 0.15371 -0.02882 0.15935 -0.03442 0.15375 D30 D31 D32 D33 D34 1 0.16168 0.15674 0.12087 0.06038 -0.01469 D35 D36 D37 D38 D39 1 -0.01517 -0.07566 -0.15072 0.06007 -0.00042 D40 D41 D42 1 -0.07549 0.16210 0.15650 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02941 0.14320 0.00000 -0.14338 2 R2 0.00178 0.00087 0.00000 0.00595 3 R3 0.00131 -0.00496 0.00000 0.00695 4 R4 -0.02941 -0.14314 0.00000 0.01329 5 R5 0.00000 0.00000 0.00000 0.01368 6 R6 0.65801 -0.00034 0.00001 0.01423 7 R7 -0.00178 -0.00086 0.00000 0.01800 8 R8 -0.00131 0.00496 0.00004 0.01950 9 R9 -0.02941 0.14325 0.00000 0.01986 10 R10 -0.00131 -0.00496 0.00000 0.02088 11 R11 -0.00178 0.00087 0.00000 0.02315 12 R12 0.02941 -0.14319 0.00000 0.02397 13 R13 0.00000 0.00000 0.00000 0.02453 14 R14 0.00131 0.00497 0.00001 0.02974 15 R15 0.00178 -0.00087 0.00003 0.04572 16 R16 -0.65798 -0.00004 0.00003 0.05298 17 A1 -0.00153 -0.13056 0.00005 0.06695 18 A2 -0.01400 0.00217 0.00000 0.06794 19 A3 -0.01689 0.02165 0.00003 0.07407 20 A4 0.00000 -0.00004 0.00000 0.07489 21 A5 0.01034 -0.02659 0.00000 0.07696 22 A6 -0.01033 0.02653 0.00000 0.08066 23 A7 -0.07372 -0.27463 0.00003 0.10593 24 A8 0.00150 0.13050 0.00001 0.10609 25 A9 0.01398 -0.00219 -0.00002 0.13586 26 A10 0.01475 0.07706 0.00000 0.13773 27 A11 -0.00716 -0.00515 0.00003 0.18261 28 A12 0.01689 -0.02169 0.00003 0.30224 29 A13 -0.07372 0.27479 0.00000 0.34864 30 A14 -0.00716 0.00489 -0.00001 0.34938 31 A15 0.01475 -0.07701 0.00000 0.35126 32 A16 0.01398 0.00228 0.00000 0.35196 33 A17 0.00150 -0.13054 0.00000 0.35480 34 A18 0.01689 0.02175 0.00000 0.35707 35 A19 0.00000 -0.00004 0.00000 0.35711 36 A20 -0.01033 -0.02664 0.00000 0.35787 37 A21 0.01033 0.02657 0.00000 0.35850 38 A22 -0.01400 -0.00213 -0.00001 0.36064 39 A23 -0.00153 0.13061 0.00000 0.41989 40 A24 -0.01689 -0.02174 0.00009 0.44190 41 A25 0.07373 0.27477 0.00000 0.57873 42 A26 -0.01476 -0.07735 0.00003 0.58710 43 A27 0.00718 0.00536 0.000001000.00000 44 A28 0.07373 -0.27466 0.000001000.00000 45 A29 0.00718 -0.00485 0.000001000.00000 46 A30 -0.01476 0.07675 0.000001000.00000 47 D1 0.05613 0.15822 0.000001000.00000 48 D2 0.05817 0.15328 0.000001000.00000 49 D3 -0.00875 -0.02997 0.000001000.00000 50 D4 -0.00671 -0.03491 0.000001000.00000 51 D5 0.06134 0.16209 0.000001000.00000 52 D6 0.05610 0.15890 0.000001000.00000 53 D7 -0.00877 -0.02942 0.000001000.00000 54 D8 0.06339 0.15651 0.000001000.00000 55 D9 0.05816 0.15332 0.000001000.00000 56 D10 -0.00672 -0.03500 0.000001000.00000 57 D11 0.00000 0.12086 0.000001000.00000 58 D12 0.03762 0.06033 0.000001000.00000 59 D13 0.08880 -0.01496 0.000001000.00000 60 D14 -0.08879 -0.01488 0.000001000.00000 61 D15 -0.05117 -0.07541 0.000001000.00000 62 D16 0.00000 -0.15070 0.000001000.00000 63 D17 -0.03762 0.06008 0.000001000.00000 64 D18 0.00000 -0.00045 0.000001000.00000 65 D19 0.05117 -0.07574 0.000001000.00000 66 D20 -0.06134 0.16174 0.000001000.00000 67 D21 -0.06339 0.15680 0.000001000.00000 68 D22 0.00877 -0.02945 0.000001000.00000 69 D23 0.00672 -0.03439 0.000001000.00000 70 D24 -0.05611 0.15865 0.000001000.00000 71 D25 -0.05816 0.15371 0.000001000.00000 72 D26 0.00875 -0.02882 0.000001000.00000 73 D27 -0.05613 0.15935 0.000001000.00000 74 D28 0.00671 -0.03442 0.000001000.00000 75 D29 -0.05817 0.15375 0.000001000.00000 76 D30 0.06134 0.16168 0.000001000.00000 77 D31 0.06339 0.15674 0.000001000.00000 78 D32 0.00000 0.12087 0.000001000.00000 79 D33 0.03762 0.06038 0.000001000.00000 80 D34 0.08881 -0.01469 0.000001000.00000 81 D35 -0.08881 -0.01517 0.000001000.00000 82 D36 -0.05119 -0.07566 0.000001000.00000 83 D37 0.00000 -0.15072 0.000001000.00000 84 D38 -0.03762 0.06007 0.000001000.00000 85 D39 0.00000 -0.00042 0.000001000.00000 86 D40 0.05119 -0.07549 0.000001000.00000 87 D41 -0.06134 0.16210 0.000001000.00000 88 D42 -0.06338 0.15650 0.000001000.00000 RFO step: Lambda0=1.470645827D-11 Lambda=-2.27567672D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019216 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00005 0.00000 0.00010 0.00010 2.62534 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03334 R3 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R4 2.62540 -0.00004 0.00000 -0.00011 -0.00011 2.62530 R5 2.03304 0.00000 0.00000 0.00001 0.00001 2.03305 R6 5.94611 0.00002 0.00000 0.00005 0.00005 5.94615 R7 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 2.62540 -0.00003 0.00000 -0.00010 -0.00010 2.62530 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R12 2.62524 0.00005 0.00000 0.00009 0.00009 2.62533 R13 2.03304 0.00000 0.00000 0.00001 0.00001 2.03305 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03001 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03334 R16 5.94573 0.00001 0.00000 0.00041 0.00041 5.94613 A1 2.07719 0.00000 0.00000 -0.00006 -0.00006 2.07713 A2 2.07456 0.00001 0.00000 0.00030 0.00030 2.07486 A3 1.98624 0.00001 0.00000 0.00023 0.00023 1.98648 A4 2.10294 0.00002 0.00000 0.00012 0.00012 2.10306 A5 2.06308 -0.00002 0.00000 -0.00021 -0.00021 2.06286 A6 2.06293 -0.00001 0.00000 -0.00004 -0.00004 2.06289 A7 1.00783 -0.00001 0.00000 0.00001 0.00001 1.00784 A8 2.07700 0.00001 0.00000 0.00013 0.00013 2.07712 A9 2.07496 -0.00002 0.00000 -0.00027 -0.00027 2.07469 A10 2.45435 0.00001 0.00000 0.00000 0.00000 2.45435 A11 1.69432 0.00000 0.00000 0.00009 0.00009 1.69442 A12 1.98646 0.00000 0.00000 -0.00002 -0.00002 1.98645 A13 1.00783 -0.00001 0.00000 0.00005 0.00005 1.00787 A14 1.69435 -0.00001 0.00000 0.00001 0.00001 1.69436 A15 2.45432 0.00001 0.00000 0.00009 0.00009 2.45441 A16 2.07496 -0.00002 0.00000 -0.00029 -0.00029 2.07467 A17 2.07700 0.00001 0.00000 0.00012 0.00012 2.07711 A18 1.98646 0.00000 0.00000 -0.00001 -0.00001 1.98645 A19 2.10295 0.00002 0.00000 0.00006 0.00006 2.10302 A20 2.06292 -0.00001 0.00000 -0.00002 -0.00002 2.06291 A21 2.06307 -0.00002 0.00000 -0.00018 -0.00018 2.06289 A22 2.07456 0.00001 0.00000 0.00031 0.00031 2.07486 A23 2.07719 0.00000 0.00000 -0.00006 -0.00006 2.07713 A24 1.98624 0.00001 0.00000 0.00025 0.00025 1.98649 A25 1.00791 -0.00002 0.00000 -0.00008 -0.00008 1.00783 A26 2.45468 -0.00001 0.00000 -0.00048 -0.00048 2.45419 A27 1.69444 0.00000 0.00000 -0.00007 -0.00007 1.69437 A28 1.00789 -0.00002 0.00000 -0.00001 -0.00001 1.00787 A29 1.69445 0.00000 0.00000 -0.00013 -0.00013 1.69432 A30 2.45468 -0.00001 0.00000 -0.00049 -0.00049 2.45419 D1 3.10299 -0.00002 0.00000 -0.00053 -0.00053 3.10246 D2 0.31539 -0.00001 0.00000 -0.00011 -0.00011 0.31528 D3 -0.62543 0.00002 0.00000 0.00042 0.00042 -0.62502 D4 2.87015 0.00003 0.00000 0.00083 0.00083 2.87098 D5 -0.76305 0.00001 0.00000 -0.00006 -0.00006 -0.76312 D6 -3.10263 0.00000 0.00000 -0.00003 -0.00003 -3.10266 D7 0.62494 0.00001 0.00000 0.00027 0.00027 0.62521 D8 2.02458 0.00000 0.00000 -0.00051 -0.00051 2.02406 D9 -0.31500 -0.00001 0.00000 -0.00047 -0.00047 -0.31548 D10 -2.87061 0.00000 0.00000 -0.00018 -0.00018 -2.87079 D11 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 -1.05037 -0.00002 0.00000 -0.00035 -0.00035 -1.05073 D13 1.43559 -0.00001 0.00000 -0.00020 -0.00020 1.43540 D14 -1.43561 0.00001 0.00000 0.00023 0.00023 -1.43538 D15 0.65561 -0.00001 0.00000 -0.00014 -0.00014 0.65548 D16 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D17 1.05035 0.00002 0.00000 0.00040 0.00040 1.05075 D18 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D19 -0.65564 0.00001 0.00000 0.00019 0.00019 -0.65545 D20 0.76307 -0.00001 0.00000 -0.00002 -0.00002 0.76305 D21 -2.02456 0.00000 0.00000 0.00044 0.00044 -2.02412 D22 -0.62495 -0.00001 0.00000 -0.00028 -0.00028 -0.62523 D23 2.87060 0.00000 0.00000 0.00018 0.00018 2.87079 D24 3.10262 0.00000 0.00000 0.00005 0.00005 3.10267 D25 0.31499 0.00001 0.00000 0.00051 0.00051 0.31550 D26 0.62542 -0.00002 0.00000 -0.00039 -0.00039 0.62503 D27 -3.10301 0.00002 0.00000 0.00059 0.00059 -3.10242 D28 -2.87016 -0.00003 0.00000 -0.00082 -0.00082 -2.87098 D29 -0.31540 0.00001 0.00000 0.00016 0.00016 -0.31524 D30 0.76307 0.00000 0.00000 0.00004 0.00004 0.76311 D31 -2.02453 0.00001 0.00000 0.00045 0.00045 -2.02407 D32 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D33 1.05094 -0.00002 0.00000 -0.00048 -0.00048 1.05046 D34 -1.43537 -0.00002 0.00000 0.00009 0.00009 -1.43528 D35 1.43535 0.00002 0.00000 -0.00006 -0.00006 1.43529 D36 -0.65531 0.00000 0.00000 -0.00051 -0.00051 -0.65582 D37 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14156 D38 -1.05093 0.00002 0.00000 0.00040 0.00040 -1.05053 D39 -3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14155 D40 0.65529 0.00000 0.00000 0.00051 0.00051 0.65581 D41 -0.76309 0.00000 0.00000 0.00002 0.00002 -0.76306 D42 2.02452 -0.00001 0.00000 -0.00041 -0.00041 2.02411 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.137757D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 1.3335 1.5041 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3893 1.5041 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0758 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 3.1465 1.5482 6.0142 -DE/DX = 0.0 ! ! R7 R(3,13) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 1.5041 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3892 1.3335 1.5041 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0758 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 3.1463 6.0142 1.5482 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.0143 121.871 109.801 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8634 121.6458 109.7434 -DE/DX = 0.0 ! ! A3 A(7,1,12) 113.8034 116.4826 106.6554 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4895 125.2823 125.2823 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.2056 118.9702 115.7421 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.1971 115.7422 118.9702 -DE/DX = 0.0 ! ! A7 A(2,3,4) 57.7444 112.6682 28.2931 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.0031 109.8011 121.871 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8864 109.7434 121.6459 -DE/DX = 0.0 ! ! A10 A(4,3,13) 140.6239 108.1793 145.5177 -DE/DX = 0.0 ! ! A11 A(4,3,14) 97.0775 109.6035 95.8941 -DE/DX = 0.0 ! ! A12 A(13,3,14) 113.8159 106.6554 116.4826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 57.7442 112.6682 28.2936 -DE/DX = 0.0 ! ! A14 A(3,4,15) 97.0789 109.6036 95.894 -DE/DX = 0.0 ! ! A15 A(3,4,16) 140.6225 108.1793 145.5175 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8866 109.7434 121.6458 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.0031 109.801 121.871 -DE/DX = 0.0 ! ! A18 A(15,4,16) 113.8157 106.6554 116.4826 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.4903 125.2823 125.2823 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.1968 115.7421 118.9702 -DE/DX = 0.0 ! ! A21 A(6,5,9) 118.2051 118.9702 115.7422 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8634 121.6459 109.7434 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.0144 121.871 109.8011 -DE/DX = 0.0 ! ! A24 A(10,6,11) 113.8032 116.4826 106.6554 -DE/DX = 0.0 ! ! A25 A(2,1,6) 57.749 28.2936 112.6682 -DE/DX = 0.0 ! ! A26 A(6,1,7) 140.6425 145.5175 108.1793 -DE/DX = 0.0 ! ! A27 A(6,1,12) 97.0842 95.894 109.6036 -DE/DX = 0.0 ! ! A28 A(1,6,5) 57.7477 28.2931 112.6682 -DE/DX = 0.0 ! ! A29 A(1,6,10) 97.0848 95.8941 109.6035 -DE/DX = 0.0 ! ! A30 A(1,6,11) 140.6429 145.5177 108.1793 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.7882 179.5038 -121.4107 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 18.0705 0.383 59.4431 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -35.8347 -0.7942 -4.4825 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 164.4476 -179.915 176.3713 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -43.7197 -117.9415 -26.2774 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -177.7678 121.4125 -179.504 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 35.8065 4.4842 0.7939 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 115.9997 61.2045 152.8435 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -18.0484 -59.4415 -0.383 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -164.4741 -176.3697 179.9149 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -180.0003 -179.9998 -179.997 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -60.1819 -57.4954 -22.9212 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 82.2534 58.4294 137.4912 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -82.2544 -58.4289 -137.4881 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 37.564 64.0755 19.5877 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -180.0008 -179.9998 -179.9999 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 60.1808 57.4958 22.9257 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -180.0008 -179.9997 -179.9985 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -37.5656 -64.075 -19.5861 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 43.7209 117.9433 26.2789 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -115.9987 -61.2029 -152.8419 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -35.8069 -4.4825 -0.7942 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 164.4735 176.3713 -179.915 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 177.7673 -121.4107 179.5038 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 18.0477 59.4431 0.383 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 35.8338 0.7939 4.4842 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -177.7893 -179.504 121.4125 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -164.4482 179.9149 -176.3697 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -18.0713 -0.383 -59.4415 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 43.7209 26.2789 117.9433 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -115.9967 -152.8419 -61.2029 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 180.0002 -179.997 -179.9998 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 60.2145 22.9257 57.4958 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) -82.2404 -137.4881 -58.4289 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 82.2394 137.4912 58.4294 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -37.5463 -19.5861 -64.075 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -180.0012 -179.9999 -179.9998 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -60.214 -22.9212 -57.4954 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 180.0004 -179.9985 -179.9997 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 37.5454 19.5877 64.0755 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -43.7218 -26.2774 -117.9415 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 115.9962 152.8435 61.2045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368435 -0.549185 0.548293 2 6 0 0.707497 -1.140236 -0.521167 3 6 0 0.149950 -0.357782 -1.524697 4 6 0 -0.149946 0.357773 1.524694 5 6 0 -0.707487 1.140226 0.521161 6 6 0 -1.368450 0.549193 -0.548294 7 1 0 1.760004 -1.175752 1.330509 8 1 0 0.348056 -2.147337 -0.402951 9 1 0 -0.348026 2.147319 0.402937 10 1 0 -1.947178 -0.338791 -0.373485 11 1 0 -1.760025 1.175771 -1.330498 12 1 0 1.947152 0.338806 0.373485 13 1 0 -0.387910 -0.838590 -2.323018 14 1 0 0.655719 0.541890 -1.822644 15 1 0 -0.655730 -0.541883 1.822663 16 1 0 0.387938 0.838578 2.323002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389217 0.000000 3 C 2.412183 1.389304 0.000000 4 C 2.020250 2.676712 3.146544 0.000000 5 C 2.676620 2.879086 2.676707 1.389303 0.000000 6 C 3.146343 2.676651 2.020273 2.412193 1.389218 7 H 1.075999 2.130196 3.378394 2.457095 3.479556 8 H 2.121350 1.075837 2.121336 3.199905 3.574384 9 H 3.199766 3.574369 3.199887 2.121333 1.075837 10 H 3.447786 2.776945 2.392404 2.705241 2.127139 11 H 4.036408 3.479594 2.457133 3.378402 2.130199 12 H 1.074244 2.127138 2.705230 2.392376 2.776903 13 H 3.378303 2.130159 1.076005 4.036434 3.479540 14 H 2.705503 2.127456 1.074236 3.447849 2.776645 15 H 2.391927 2.776679 3.447873 1.074236 2.127457 16 H 2.457001 3.479528 4.036421 1.076005 2.130158 6 7 8 9 10 6 C 0.000000 7 H 4.036404 0.000000 8 H 3.199811 2.437716 0.000000 9 H 2.121346 4.043140 4.424709 0.000000 10 H 1.074244 4.165009 2.922294 3.056282 0.000000 11 H 1.076000 5.000123 4.043191 2.437713 1.801333 12 H 3.447776 1.801334 3.056284 2.922230 4.022799 13 H 2.457040 4.251526 2.437442 4.043275 2.545938 14 H 2.391919 3.756609 3.056489 2.922005 3.106563 15 H 2.705523 2.545540 2.922057 3.056487 2.555807 16 H 3.378310 2.631565 4.043277 2.437436 3.756328 11 12 13 14 15 11 H 0.000000 12 H 4.165002 0.000000 13 H 2.631624 3.756316 0.000000 14 H 2.545551 2.555783 1.801460 0.000000 15 H 3.756625 3.106561 4.164905 4.022775 0.000000 16 H 4.251530 2.545886 5.000033 4.164865 1.801459 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 -0.976641 -1.206266 -0.256783 2 6 0 -1.412514 -0.000327 0.277678 3 6 0 -0.977241 1.205916 -0.256812 4 6 0 0.977234 -1.205919 0.256815 5 6 0 1.412501 0.000324 -0.277680 6 6 0 0.976657 1.206273 0.256785 7 1 0 -1.300304 -2.126078 0.198148 8 1 0 -1.804907 -0.000350 1.279403 9 1 0 1.804873 0.000344 -1.279413 10 1 0 0.822722 1.277897 1.317527 11 1 0 1.300336 2.126080 -0.198148 12 1 0 -0.822693 -1.277886 -1.317524 13 1 0 -1.301229 2.125448 0.198470 14 1 0 -0.822773 1.277897 -1.317445 15 1 0 0.822795 -1.277910 1.317451 16 1 0 1.301199 -2.125450 -0.198484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911339 4.0338787 2.4718432 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03225 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65472 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52884 -0.50797 -0.50757 -0.50295 Alpha occ. eigenvalues -- -0.47900 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20684 0.28002 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32785 0.33094 0.34115 0.37758 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57352 0.88003 0.88847 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98264 1.06959 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09167 1.12139 1.14698 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29579 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38376 1.40627 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45975 1.48858 1.61267 1.62724 1.67685 Alpha virt. eigenvalues -- 1.77731 1.95855 2.00051 2.28236 2.30823 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373252 0.438403 -0.112915 0.093327 -0.055835 -0.018454 2 C 0.438403 5.303855 0.438472 -0.055826 -0.052646 -0.055830 3 C -0.112915 0.438472 5.373144 -0.018446 -0.055825 0.093322 4 C 0.093327 -0.055826 -0.018446 5.373154 0.438464 -0.112912 5 C -0.055835 -0.052646 -0.055825 0.438464 5.303858 0.438411 6 C -0.018454 -0.055830 0.093322 -0.112912 0.438411 5.373241 7 H 0.387638 -0.044469 0.003387 -0.010552 0.001084 0.000187 8 H -0.042351 0.407695 -0.042356 0.000217 0.000009 0.000215 9 H 0.000215 0.000009 0.000217 -0.042357 0.407695 -0.042351 10 H 0.000461 -0.006394 -0.021001 0.000550 -0.049754 0.397102 11 H 0.000187 0.001084 -0.010550 0.003387 -0.044469 0.387638 12 H 0.397102 -0.049753 0.000550 -0.021003 -0.006395 0.000460 13 H 0.003387 -0.044486 0.387634 0.000187 0.001085 -0.010548 14 H 0.000559 -0.049703 0.397093 0.000461 -0.006398 -0.021030 15 H -0.021029 -0.006397 0.000461 0.397092 -0.049702 0.000559 16 H -0.010550 0.001085 0.000187 0.387633 -0.044487 0.003387 7 8 9 10 11 12 1 C 0.387638 -0.042351 0.000215 0.000461 0.000187 0.397102 2 C -0.044469 0.407695 0.000009 -0.006394 0.001084 -0.049753 3 C 0.003387 -0.042356 0.000217 -0.021001 -0.010550 0.000550 4 C -0.010552 0.000217 -0.042357 0.000550 0.003387 -0.021003 5 C 0.001084 0.000009 0.407695 -0.049754 -0.044469 -0.006395 6 C 0.000187 0.000215 -0.042351 0.397102 0.387638 0.000460 7 H 0.471791 -0.002378 -0.000016 -0.000011 0.000000 -0.024093 8 H -0.002378 0.468649 0.000004 0.000396 -0.000016 0.002274 9 H -0.000016 0.000004 0.468651 0.002274 -0.002378 0.000397 10 H -0.000011 0.000396 0.002274 0.474430 -0.024094 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024094 0.471791 -0.000011 12 H -0.024093 0.002274 0.000397 -0.000005 -0.000011 0.474430 13 H -0.000062 -0.002377 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002272 0.000397 0.000959 -0.000563 0.001855 15 H -0.000563 0.000397 0.002272 0.001855 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002377 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003387 0.000559 -0.021029 -0.010550 2 C -0.044486 -0.049703 -0.006397 0.001085 3 C 0.387634 0.397093 0.000461 0.000187 4 C 0.000187 0.000461 0.397092 0.387633 5 C 0.001085 -0.006398 -0.049702 -0.044487 6 C -0.010548 -0.021030 0.000559 0.003387 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002377 0.002272 0.000397 -0.000016 9 H -0.000016 0.000397 0.002272 -0.002377 10 H -0.000562 0.000959 0.001855 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000959 -0.000562 13 H 0.471781 -0.024079 -0.000011 0.000000 14 H -0.024079 0.474364 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474361 -0.024078 16 H 0.000000 -0.000011 -0.024078 0.471781 Mulliken atomic charges: 1 1 C -0.433398 2 C -0.225099 3 C -0.433373 4 C -0.433378 5 C -0.225094 6 C -0.433397 7 H 0.218392 8 H 0.207365 9 H 0.207365 10 H 0.223835 11 H 0.218391 12 H 0.223837 13 H 0.218403 14 H 0.223872 15 H 0.223872 16 H 0.218405 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 C -0.017734 3 C 0.008902 4 C 0.008899 5 C -0.017729 6 C 0.008830 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 Electronic spatial extent (au): = 569.8589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3707 YY= -35.6432 ZZ= -36.8773 XY= -0.0014 XZ= -2.0265 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4070 YY= 3.3205 ZZ= 2.0865 XY= -0.0014 XZ= -2.0265 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0002 XXZ= 0.0002 XZZ= 0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5978 YYYY= -308.1950 ZZZZ= -86.4967 XXXY= -0.0100 XXXZ= -13.2518 YYYX= 0.0008 YYYZ= -0.0011 ZZZX= -2.6555 ZZZY= -0.0023 XXYY= -111.4749 XXZZ= -73.4553 YYZZ= -68.8227 XXYZ= 0.0036 YYXZ= -4.0215 ZZXY= 0.0003 N-N= 2.317651458610D+02 E-N=-1.001871481484D+03 KE= 2.312270175713D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|11-Feb-2011|0||# opt=(calcfc,q st2,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,1.3684348245,-0.5491849842,0.5482925841|C,0.7074971011,-1.140235943 2,-0.5211667245|C,0.1499496792,-0.3577816592,-1.5246965151|C,-0.149945 834,0.3577725491,1.5246942143|C,-0.7074866291,1.14022594,0.5211614989| C,-1.3684498077,0.5491931118,-0.5482938206|H,1.7600044231,-1.175751866 1,1.3305085146|H,0.3480555972,-2.1473368168,-0.4029506035|H,-0.3480261 146,2.1473191352,0.402936644|H,-1.9471782211,-0.3387911904,-0.37348460 52|H,-1.7600254293,1.1757707351,-1.3304984028|H,1.9471524833,0.3388063 008,0.3734854889|H,-0.3879099963,-0.8385899145,-2.3230183202|H,0.65571 85745,0.5418896211,-1.8226436067|H,-0.6557296159,-0.5418832724,1.82266 25816|H,0.3879376752,0.8385778138,2.3230015221||Version=IA32W-G03RevE. 01|State=1-A|HF=-231.6193224|RMSD=9.694e-009|RMSF=3.188e-005|Thermal=0 .|Dipole=-0.0000024,0.0000085,0.000013|PG=C01 [X(C6H10)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 14:15:51 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\finding_boat_ts_original_geometry.chk Charge = 0 Multiplicity = 1 C,0,1.3684348245,-0.5491849842,0.5482925841 C,0,0.7074971011,-1.1402359432,-0.5211667245 C,0,0.1499496792,-0.3577816592,-1.5246965151 C,0,-0.149945834,0.3577725491,1.5246942143 C,0,-0.7074866291,1.14022594,0.5211614989 C,0,-1.3684498077,0.5491931118,-0.5482938206 H,0,1.7600044231,-1.1757518661,1.3305085146 H,0,0.3480555972,-2.1473368168,-0.4029506035 H,0,-0.3480261146,2.1473191352,0.402936644 H,0,-1.9471782211,-0.3387911904,-0.3734846052 H,0,-1.7600254293,1.1757707351,-1.3304984028 H,0,1.9471524833,0.3388063008,0.3734854889 H,0,-0.3879099963,-0.8385899145,-2.3230183202 H,0,0.6557185745,0.5418896211,-1.8226436067 H,0,-0.6557296159,-0.5418832724,1.8226625816 H,0,0.3879376752,0.8385778138,2.3230015221 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(3,4) 3.1465 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! R16 R(1,6) 3.1463 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.0143 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8634 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 113.8034 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4895 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.2056 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.1971 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 57.7444 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.0031 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8864 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 140.6239 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 97.0775 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 113.8159 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 57.7442 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 97.0789 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 140.6225 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8866 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.0031 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 113.8157 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.4903 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 118.1968 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 118.2051 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8634 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.0144 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 113.8032 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 57.749 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 140.6425 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 97.0842 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 57.7477 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 97.0848 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 140.6429 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 177.7882 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 18.0705 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -35.8347 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 164.4476 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -43.7197 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -177.7678 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 35.8065 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 115.9997 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -18.0484 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -164.4741 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) -60.1819 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) 82.2534 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) -82.2544 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) 37.564 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 179.9992 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 60.1808 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 179.9992 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) -37.5656 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 43.7209 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -115.9987 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -35.8069 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 164.4735 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 177.7673 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 18.0477 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 35.8338 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -177.7893 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -164.4482 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -18.0713 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 43.7209 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -115.9967 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) 60.2145 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) -82.2404 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) 82.2394 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) -37.5463 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 179.9988 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) -60.214 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -179.9996 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) 37.5454 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -43.7218 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 115.9962 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368435 -0.549185 0.548293 2 6 0 0.707497 -1.140236 -0.521167 3 6 0 0.149950 -0.357782 -1.524697 4 6 0 -0.149946 0.357773 1.524694 5 6 0 -0.707487 1.140226 0.521161 6 6 0 -1.368450 0.549193 -0.548294 7 1 0 1.760004 -1.175752 1.330509 8 1 0 0.348056 -2.147337 -0.402951 9 1 0 -0.348026 2.147319 0.402937 10 1 0 -1.947178 -0.338791 -0.373485 11 1 0 -1.760025 1.175771 -1.330498 12 1 0 1.947152 0.338806 0.373485 13 1 0 -0.387910 -0.838590 -2.323018 14 1 0 0.655719 0.541890 -1.822644 15 1 0 -0.655730 -0.541883 1.822663 16 1 0 0.387938 0.838578 2.323002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389217 0.000000 3 C 2.412183 1.389304 0.000000 4 C 2.020250 2.676712 3.146544 0.000000 5 C 2.676620 2.879086 2.676707 1.389303 0.000000 6 C 3.146343 2.676651 2.020273 2.412193 1.389218 7 H 1.075999 2.130196 3.378394 2.457095 3.479556 8 H 2.121350 1.075837 2.121336 3.199905 3.574384 9 H 3.199766 3.574369 3.199887 2.121333 1.075837 10 H 3.447786 2.776945 2.392404 2.705241 2.127139 11 H 4.036408 3.479594 2.457133 3.378402 2.130199 12 H 1.074244 2.127138 2.705230 2.392376 2.776903 13 H 3.378303 2.130159 1.076005 4.036434 3.479540 14 H 2.705503 2.127456 1.074236 3.447849 2.776645 15 H 2.391927 2.776679 3.447873 1.074236 2.127457 16 H 2.457001 3.479528 4.036421 1.076005 2.130158 6 7 8 9 10 6 C 0.000000 7 H 4.036404 0.000000 8 H 3.199811 2.437716 0.000000 9 H 2.121346 4.043140 4.424709 0.000000 10 H 1.074244 4.165009 2.922294 3.056282 0.000000 11 H 1.076000 5.000123 4.043191 2.437713 1.801333 12 H 3.447776 1.801334 3.056284 2.922230 4.022799 13 H 2.457040 4.251526 2.437442 4.043275 2.545938 14 H 2.391919 3.756609 3.056489 2.922005 3.106563 15 H 2.705523 2.545540 2.922057 3.056487 2.555807 16 H 3.378310 2.631565 4.043277 2.437436 3.756328 11 12 13 14 15 11 H 0.000000 12 H 4.165002 0.000000 13 H 2.631624 3.756316 0.000000 14 H 2.545551 2.555783 1.801460 0.000000 15 H 3.756625 3.106561 4.164905 4.022775 0.000000 16 H 4.251530 2.545886 5.000033 4.164865 1.801459 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 -0.976641 -1.206266 -0.256783 2 6 0 -1.412514 -0.000327 0.277678 3 6 0 -0.977241 1.205916 -0.256812 4 6 0 0.977234 -1.205919 0.256815 5 6 0 1.412501 0.000324 -0.277680 6 6 0 0.976657 1.206273 0.256785 7 1 0 -1.300304 -2.126078 0.198148 8 1 0 -1.804907 -0.000350 1.279403 9 1 0 1.804873 0.000344 -1.279413 10 1 0 0.822722 1.277897 1.317527 11 1 0 1.300336 2.126080 -0.198148 12 1 0 -0.822693 -1.277886 -1.317524 13 1 0 -1.301229 2.125448 0.198470 14 1 0 -0.822773 1.277897 -1.317445 15 1 0 0.822795 -1.277910 1.317451 16 1 0 1.301199 -2.125450 -0.198484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911339 4.0338787 2.4718432 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7651458610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\3rd Year Comp Lab\Module 3\Cope Rearrangement\finding_boat_ts_original_geomet ry.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322367 A.U. after 1 cycles Convg = 0.3164D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 27 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.59D-15 Conv= 1.00D-12. Inverted reduced A of dimension 318 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03225 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65472 -0.63081 -0.60682 Alpha occ. eigenvalues -- -0.57221 -0.52884 -0.50797 -0.50757 -0.50295 Alpha occ. eigenvalues -- -0.47900 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14411 0.20684 0.28002 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32785 0.33094 0.34115 0.37758 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57352 0.88003 0.88847 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97946 0.98264 1.06959 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09167 1.12139 1.14698 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29579 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38376 1.40627 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45975 1.48858 1.61267 1.62724 1.67685 Alpha virt. eigenvalues -- 1.77731 1.95855 2.00051 2.28236 2.30823 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373252 0.438403 -0.112915 0.093327 -0.055835 -0.018454 2 C 0.438403 5.303855 0.438472 -0.055826 -0.052646 -0.055830 3 C -0.112915 0.438472 5.373144 -0.018446 -0.055825 0.093322 4 C 0.093327 -0.055826 -0.018446 5.373154 0.438464 -0.112912 5 C -0.055835 -0.052646 -0.055825 0.438464 5.303858 0.438411 6 C -0.018454 -0.055830 0.093322 -0.112912 0.438411 5.373241 7 H 0.387638 -0.044469 0.003387 -0.010552 0.001084 0.000187 8 H -0.042351 0.407695 -0.042356 0.000217 0.000009 0.000215 9 H 0.000215 0.000009 0.000217 -0.042357 0.407695 -0.042351 10 H 0.000461 -0.006394 -0.021001 0.000550 -0.049754 0.397102 11 H 0.000187 0.001084 -0.010550 0.003387 -0.044469 0.387638 12 H 0.397102 -0.049753 0.000550 -0.021003 -0.006395 0.000460 13 H 0.003387 -0.044486 0.387634 0.000187 0.001085 -0.010548 14 H 0.000559 -0.049703 0.397093 0.000461 -0.006398 -0.021030 15 H -0.021029 -0.006397 0.000461 0.397092 -0.049702 0.000559 16 H -0.010550 0.001085 0.000187 0.387633 -0.044487 0.003387 7 8 9 10 11 12 1 C 0.387638 -0.042351 0.000215 0.000461 0.000187 0.397102 2 C -0.044469 0.407695 0.000009 -0.006394 0.001084 -0.049753 3 C 0.003387 -0.042356 0.000217 -0.021001 -0.010550 0.000550 4 C -0.010552 0.000217 -0.042357 0.000550 0.003387 -0.021003 5 C 0.001084 0.000009 0.407695 -0.049754 -0.044469 -0.006395 6 C 0.000187 0.000215 -0.042351 0.397102 0.387638 0.000460 7 H 0.471791 -0.002378 -0.000016 -0.000011 0.000000 -0.024093 8 H -0.002378 0.468649 0.000004 0.000396 -0.000016 0.002274 9 H -0.000016 0.000004 0.468651 0.002274 -0.002378 0.000397 10 H -0.000011 0.000396 0.002274 0.474430 -0.024094 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024094 0.471791 -0.000011 12 H -0.024093 0.002274 0.000397 -0.000005 -0.000011 0.474430 13 H -0.000062 -0.002377 -0.000016 -0.000562 -0.000292 -0.000042 14 H -0.000042 0.002272 0.000397 0.000959 -0.000563 0.001855 15 H -0.000563 0.000397 0.002272 0.001855 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002377 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003387 0.000559 -0.021029 -0.010550 2 C -0.044486 -0.049703 -0.006397 0.001085 3 C 0.387634 0.397093 0.000461 0.000187 4 C 0.000187 0.000461 0.397092 0.387633 5 C 0.001085 -0.006398 -0.049702 -0.044487 6 C -0.010548 -0.021030 0.000559 0.003387 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002377 0.002272 0.000397 -0.000016 9 H -0.000016 0.000397 0.002272 -0.002377 10 H -0.000562 0.000959 0.001855 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001855 0.000959 -0.000562 13 H 0.471781 -0.024079 -0.000011 0.000000 14 H -0.024079 0.474364 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474361 -0.024078 16 H 0.000000 -0.000011 -0.024078 0.471781 Mulliken atomic charges: 1 1 C -0.433398 2 C -0.225099 3 C -0.433372 4 C -0.433378 5 C -0.225095 6 C -0.433396 7 H 0.218392 8 H 0.207365 9 H 0.207365 10 H 0.223835 11 H 0.218391 12 H 0.223837 13 H 0.218403 14 H 0.223872 15 H 0.223872 16 H 0.218405 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 C -0.017734 3 C 0.008902 4 C 0.008899 5 C -0.017729 6 C 0.008830 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 0.084266 2 C -0.212487 3 C 0.084205 4 C 0.084195 5 C -0.212479 6 C 0.084256 7 H 0.017997 8 H 0.027482 9 H 0.027481 10 H -0.009770 11 H 0.017998 12 H -0.009771 13 H 0.018013 14 H -0.009700 15 H -0.009698 16 H 0.018013 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092492 2 C -0.185005 3 C 0.092518 4 C 0.092510 5 C -0.184999 6 C 0.092484 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= 0.00000 Electronic spatial extent (au): = 569.8589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3707 YY= -35.6432 ZZ= -36.8773 XY= -0.0014 XZ= -2.0265 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4070 YY= 3.3205 ZZ= 2.0865 XY= -0.0014 XZ= -2.0265 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0002 XXZ= 0.0002 XZZ= 0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5978 YYYY= -308.1950 ZZZZ= -86.4967 XXXY= -0.0100 XXXZ= -13.2518 YYYX= 0.0008 YYYZ= -0.0011 ZZZX= -2.6555 ZZZY= -0.0023 XXYY= -111.4749 XXZZ= -73.4553 YYZZ= -68.8226 XXYZ= 0.0036 YYXZ= -4.0215 ZZXY= 0.0003 N-N= 2.317651458610D+02 E-N=-1.001871481959D+03 KE= 2.312270177538D+02 Exact polarizability: 64.165 -0.002 70.935 -5.808 -0.002 49.758 Approx polarizability: 63.871 -0.003 69.182 -7.404 -0.004 45.871 Full mass-weighted force constant matrix: Low frequencies --- -817.9528 -4.9213 -3.3323 -0.0003 0.0004 0.0004 Low frequencies --- 2.5294 209.5189 396.0708 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0457506 2.5581925 0.4524371 Diagonal vibrational hyperpolarizability: 0.0007893 -0.0020868 -0.0001343 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 -- -817.9528 209.5189 396.0708 Red. masses -- 9.8839 2.2189 6.7662 Frc consts -- 3.8961 0.0574 0.6254 IR Inten -- 5.8639 1.5758 0.0000 Raman Activ -- 0.0000 0.0000 16.8851 Depolar (P) -- 0.3060 0.7339 0.3845 Depolar (U) -- 0.4686 0.8465 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 8 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 9 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 13 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 14 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2478 422.0471 497.1022 Red. masses -- 4.3761 1.9979 1.8037 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3493 0.0000 Raman Activ -- 17.2133 0.0000 3.8859 Depolar (P) -- 0.7500 0.3449 0.5420 Depolar (U) -- 0.8571 0.5129 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 6 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 9 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 14 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.1634 574.8531 876.2345 Red. masses -- 1.5773 2.6376 1.6034 Frc consts -- 0.2592 0.5135 0.7253 IR Inten -- 1.2943 0.0000 171.8577 Raman Activ -- 0.0000 36.2264 0.0002 Depolar (P) -- 0.7184 0.7495 0.7214 Depolar (U) -- 0.8361 0.8568 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 12 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 13 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 14 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6340 905.3837 909.6564 Red. masses -- 1.3913 1.1816 1.1448 Frc consts -- 0.6299 0.5707 0.5581 IR Inten -- 0.0044 30.2281 0.0000 Raman Activ -- 9.7454 0.0000 0.7402 Depolar (P) -- 0.7221 0.4973 0.7500 Depolar (U) -- 0.8387 0.6643 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 2 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 5 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 8 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 11 1 0.31 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.26 12 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 14 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 15 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1623 1087.1978 1097.0782 Red. masses -- 1.2973 1.9465 1.2726 Frc consts -- 0.7939 1.3556 0.9024 IR Inten -- 3.4752 0.0000 38.3745 Raman Activ -- 0.0000 36.4312 0.0000 Depolar (P) -- 0.3275 0.1284 0.4212 Depolar (U) -- 0.4935 0.2276 0.5927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 4 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 5 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 8 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 9 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 10 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 12 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 13 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 14 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 15 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 16 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4406 1135.3652 1137.3656 Red. masses -- 1.0524 1.7039 1.0262 Frc consts -- 0.7604 1.2941 0.7822 IR Inten -- 0.0000 4.2547 2.7806 Raman Activ -- 3.5643 0.0000 0.0000 Depolar (P) -- 0.7500 0.6078 0.6890 Depolar (U) -- 0.8571 0.7561 0.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.02 0.01 -0.01 4 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.02 0.01 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.32 -0.27 -0.10 -0.23 0.12 0.05 8 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 -0.02 -0.05 0.02 -0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 0.32 -0.27 -0.10 -0.23 0.12 0.05 12 1 0.23 -0.25 0.02 -0.05 0.02 -0.04 0.35 -0.18 0.08 13 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 14 1 -0.23 -0.25 -0.02 -0.03 -0.02 -0.04 -0.35 -0.18 -0.08 15 1 0.23 0.25 0.02 -0.03 -0.02 -0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9989 1221.9972 1247.4736 Red. masses -- 1.2574 1.1710 1.2330 Frc consts -- 1.0055 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9892 12.6734 7.7119 Depolar (P) -- 0.6646 0.0866 0.7500 Depolar (U) -- 0.7985 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 9 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 10 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 11 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 14 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.2719 1367.7777 1391.5675 Red. masses -- 1.3422 1.4591 1.8717 Frc consts -- 1.2700 1.6082 2.1355 IR Inten -- 6.1957 2.9332 0.0000 Raman Activ -- 0.0000 0.0000 23.9083 Depolar (P) -- 0.6152 0.3314 0.2108 Depolar (U) -- 0.7617 0.4978 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 4 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 12 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 25 26 27 A A A Frequencies -- 1411.7926 1414.4538 1575.2070 Red. masses -- 1.3653 1.9620 1.4012 Frc consts -- 1.6033 2.3127 2.0484 IR Inten -- 0.0000 1.1708 4.9099 Raman Activ -- 26.0960 0.0000 0.0000 Depolar (P) -- 0.7500 0.7459 0.5719 Depolar (U) -- 0.8571 0.8545 0.7276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 10 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 15 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9930 1677.7500 1679.5255 Red. masses -- 1.2444 1.4317 1.2234 Frc consts -- 1.8910 2.3743 2.0332 IR Inten -- 0.0000 0.2141 11.5244 Raman Activ -- 18.3276 0.0000 0.0000 Depolar (P) -- 0.7500 0.5778 0.7495 Depolar (U) -- 0.8571 0.7324 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.02 0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.05 -0.03 4 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.05 -0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 6 6 0.00 0.00 0.02 0.01 0.07 0.02 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.07 -0.28 -0.07 0.15 0.33 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 -0.01 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 -0.01 0.03 10 1 -0.08 -0.26 0.02 -0.10 -0.33 0.03 0.08 0.34 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.07 -0.28 -0.07 0.15 0.33 12 1 0.08 0.26 -0.02 -0.10 -0.33 0.03 0.08 0.34 -0.05 13 1 0.07 0.19 -0.29 0.01 -0.09 0.30 -0.07 -0.15 0.31 14 1 -0.08 0.26 0.02 0.11 -0.35 -0.03 0.07 -0.31 -0.04 15 1 0.08 -0.26 -0.02 0.11 -0.35 -0.03 0.07 -0.31 -0.04 16 1 -0.07 -0.19 0.29 0.01 -0.09 0.30 -0.07 -0.15 0.31 31 32 33 A A A Frequencies -- 1680.7661 1732.0019 3299.1739 Red. masses -- 1.2185 2.5162 1.0604 Frc consts -- 2.0282 4.4473 6.8004 IR Inten -- 0.0000 0.0000 18.9879 Raman Activ -- 18.7613 3.3176 0.0001 Depolar (P) -- 0.7470 0.7500 0.7491 Depolar (U) -- 0.8552 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 4 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 6 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 10 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 11 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 12 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 13 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 14 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 15 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.26 16 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 34 35 36 A A A Frequencies -- 3299.6457 3304.0028 3306.0154 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7925 6.8389 6.8073 IR Inten -- 0.0000 0.0000 42.2224 Raman Activ -- 48.7819 150.1317 0.0000 Depolar (P) -- 0.7500 0.2657 0.3983 Depolar (U) -- 0.8571 0.4199 0.5697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.11 -0.32 0.17 0.10 0.30 -0.15 0.11 0.31 -0.16 8 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 10 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 11 1 0.11 0.32 -0.17 -0.10 -0.30 0.15 0.11 0.31 -0.16 12 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 13 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 14 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.32 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3317.0063 3319.5622 3372.4112 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0516 7.0362 7.4688 IR Inten -- 26.5067 0.0000 6.2362 Raman Activ -- 0.0000 319.2002 0.0000 Depolar (P) -- 0.1201 0.1423 0.6248 Depolar (U) -- 0.2144 0.2492 0.7690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 5 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 9 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 10 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 12 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 13 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 14 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 15 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0527 3378.4061 3382.9331 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4990 IR Inten -- 0.0000 0.0000 43.3376 Raman Activ -- 124.4478 93.4213 0.0000 Depolar (P) -- 0.6444 0.7486 0.7234 Depolar (U) -- 0.7838 0.8562 0.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.04 0.01 -0.02 -0.05 -0.01 0.02 0.04 4 6 -0.01 0.02 0.04 -0.01 0.02 0.05 -0.01 0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.10 -0.31 0.15 0.08 0.25 -0.12 0.09 0.27 -0.13 8 1 -0.06 0.00 0.16 -0.01 0.00 0.02 0.06 0.00 -0.16 9 1 0.06 0.00 -0.16 0.01 0.00 -0.02 0.06 0.00 -0.16 10 1 0.06 -0.03 -0.38 -0.05 0.02 0.34 0.06 -0.03 -0.36 11 1 0.10 0.31 -0.15 -0.08 -0.25 0.12 0.09 0.27 -0.13 12 1 -0.06 0.03 0.38 0.05 -0.02 -0.34 0.06 -0.03 -0.36 13 1 -0.08 0.25 0.12 -0.10 0.30 0.15 0.09 -0.27 -0.13 14 1 -0.05 -0.03 0.31 -0.06 -0.03 0.41 0.06 0.03 -0.36 15 1 0.05 0.03 -0.31 0.06 0.03 -0.41 0.06 0.03 -0.36 16 1 0.08 -0.25 -0.12 0.10 -0.30 -0.15 0.09 -0.27 -0.13 ------------------- - 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 -- 393.09270 447.39600 730.11963 X 0.99990 -0.00007 -0.01382 Y 0.00007 1.00000 0.00001 Z 0.01382 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19360 0.11863 Rotational constants (GHZ): 4.59113 4.03388 2.47184 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.9 (Joules/Mol) 95.77317 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.45 569.86 603.20 607.23 715.22 (Kelvin) 759.91 827.08 1260.70 1261.28 1302.64 1308.79 1466.35 1564.23 1578.45 1593.36 1633.54 1636.41 1676.17 1758.18 1794.83 1823.32 1967.92 2002.15 2031.25 2035.08 2266.37 2310.66 2413.91 2416.46 2418.24 2491.96 4746.77 4747.45 4753.72 4756.61 4772.43 4776.10 4852.14 4860.26 4860.77 4867.28 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811963D-57 -57.090464 -131.455651 Total V=0 0.129323D+14 13.111677 30.190751 Vib (Bot) 0.216572D-69 -69.664398 -160.408205 Vib (Bot) 1 0.948146D+00 -0.023125 -0.053247 Vib (Bot) 2 0.451302D+00 -0.345533 -0.795619 Vib (Bot) 3 0.419061D+00 -0.377723 -0.869739 Vib (Bot) 4 0.415390D+00 -0.381543 -0.878536 Vib (Bot) 5 0.331472D+00 -0.479553 -1.104213 Vib (Bot) 6 0.303320D+00 -0.518099 -1.192968 Vib (Bot) 7 0.266445D+00 -0.574392 -1.322586 Vib (V=0) 0.344939D+01 0.537742 1.238198 Vib (V=0) 1 0.157191D+01 0.196426 0.452288 Vib (V=0) 2 0.117355D+01 0.069503 0.160036 Vib (V=0) 3 0.115239D+01 0.061599 0.141837 Vib (V=0) 4 0.115004D+01 0.060712 0.139795 Vib (V=0) 5 0.109989D+01 0.041351 0.095214 Vib (V=0) 6 0.108481D+01 0.035354 0.081405 Vib (V=0) 7 0.106656D+01 0.027986 0.064441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128273D+06 5.108137 11.761920 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094496 0.000004097 0.000039286 2 6 0.000002130 0.000024452 -0.000082783 3 6 -0.000044175 -0.000037108 -0.000003106 4 6 0.000047977 0.000033974 0.000002339 5 6 -0.000008429 -0.000021465 0.000077478 6 6 -0.000093997 -0.000003527 -0.000032076 7 1 -0.000020369 -0.000013712 0.000000447 8 1 -0.000024350 0.000008792 0.000017547 9 1 0.000024444 -0.000008562 -0.000017352 10 1 0.000025867 -0.000024440 -0.000014722 11 1 0.000022434 0.000013378 -0.000001190 12 1 -0.000024744 0.000023810 0.000014314 13 1 0.000007116 0.000004473 -0.000000206 14 1 0.000021793 -0.000012259 0.000008167 15 1 -0.000021682 0.000011604 -0.000008936 16 1 -0.000008511 -0.000003507 0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094496 RMS 0.000031883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053304 RMS 0.000014861 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 --- -0.27703 0.00750 0.00888 0.01579 0.01602 Eigenvalues --- 0.01703 0.02539 0.02690 0.02834 0.02950 Eigenvalues --- 0.03103 0.03643 0.03928 0.04884 0.05162 Eigenvalues --- 0.05729 0.07221 0.07925 0.08185 0.08291 Eigenvalues --- 0.08514 0.08845 0.09576 0.14240 0.14939 Eigenvalues --- 0.15551 0.16619 0.29221 0.38969 0.39054 Eigenvalues --- 0.39056 0.39120 0.39255 0.39439 0.39646 Eigenvalues --- 0.39760 0.39761 0.39919 0.46503 0.47695 Eigenvalues --- 0.53288 0.598381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.24267 0.00571 0.00575 -0.24273 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00570 -0.00576 0.24272 0.00576 R11 R12 R13 R14 R15 1 0.00570 -0.24267 0.00000 -0.00575 -0.00571 R16 A1 A2 A3 A4 1 0.00001 -0.15545 0.00989 0.01820 0.00000 A5 A6 A7 A8 A9 1 -0.04470 0.04471 -0.25431 0.15537 -0.00998 A10 A11 A12 A13 A14 1 0.05542 -0.02516 -0.01823 0.25432 0.02516 A15 A16 A17 A18 A19 1 -0.05542 0.00998 -0.15537 0.01823 0.00000 A20 A21 A22 A23 A24 1 -0.04471 0.04470 -0.00989 0.15545 -0.01820 A25 A26 A27 A28 A29 1 0.25433 -0.05544 0.02522 -0.25432 -0.02522 A30 D1 D2 D3 D4 1 0.05544 0.15343 0.14455 -0.07358 -0.08246 D5 D6 D7 D8 D9 1 0.12557 0.15344 -0.07366 0.11673 0.14460 D10 D11 D12 D13 D14 1 -0.08250 0.05681 -0.00329 -0.00458 -0.00459 D15 D16 D17 D18 D19 1 -0.06469 -0.06598 -0.00330 -0.06340 -0.06469 D20 D21 D22 D23 D24 1 0.12557 0.11673 -0.07366 -0.08250 0.15344 D25 D26 D27 D28 D29 1 0.14460 -0.07358 0.15343 -0.08245 0.14455 D30 D31 D32 D33 D34 1 0.12555 0.11667 0.05680 -0.00328 -0.00457 D35 D36 D37 D38 D39 1 -0.00456 -0.06465 -0.06594 -0.00328 -0.06336 D40 D41 D42 1 -0.06465 0.12556 0.11668 Angle between quadratic step and forces= 51.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019449 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.00005 0.00000 0.00010 0.00010 2.62534 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R4 2.62540 -0.00004 0.00000 -0.00007 -0.00007 2.62534 R5 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R6 5.94611 0.00002 0.00000 0.00023 0.00023 5.94634 R7 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 2.62540 -0.00003 0.00000 -0.00007 -0.00007 2.62534 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R12 2.62524 0.00005 0.00000 0.00010 0.00010 2.62534 R13 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 5.94573 0.00001 0.00000 0.00061 0.00061 5.94634 A1 2.07719 0.00000 0.00000 -0.00012 -0.00012 2.07707 A2 2.07456 0.00001 0.00000 0.00019 0.00019 2.07474 A3 1.98624 0.00001 0.00000 0.00027 0.00027 1.98651 A4 2.10294 0.00002 0.00000 0.00020 0.00020 2.10314 A5 2.06308 -0.00002 0.00000 -0.00025 -0.00025 2.06283 A6 2.06293 -0.00001 0.00000 -0.00010 -0.00010 2.06283 A7 1.00783 -0.00001 0.00000 -0.00005 -0.00005 1.00778 A8 2.07700 0.00001 0.00000 0.00008 0.00008 2.07707 A9 2.07496 -0.00002 0.00000 -0.00021 -0.00021 2.07474 A10 2.45435 0.00001 0.00000 -0.00002 -0.00002 2.45433 A11 1.69432 0.00000 0.00000 0.00005 0.00005 1.69437 A12 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A13 1.00783 -0.00001 0.00000 -0.00004 -0.00004 1.00778 A14 1.69435 -0.00001 0.00000 0.00003 0.00003 1.69437 A15 2.45432 0.00001 0.00000 0.00001 0.00001 2.45433 A16 2.07496 -0.00002 0.00000 -0.00022 -0.00022 2.07474 A17 2.07700 0.00001 0.00000 0.00008 0.00008 2.07707 A18 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A19 2.10295 0.00002 0.00000 0.00019 0.00019 2.10314 A20 2.06292 -0.00001 0.00000 -0.00010 -0.00010 2.06283 A21 2.06307 -0.00002 0.00000 -0.00024 -0.00024 2.06283 A22 2.07456 0.00001 0.00000 0.00019 0.00019 2.07474 A23 2.07719 0.00000 0.00000 -0.00012 -0.00012 2.07707 A24 1.98624 0.00001 0.00000 0.00027 0.00027 1.98651 A25 1.00791 -0.00002 0.00000 -0.00013 -0.00013 1.00778 A26 2.45468 -0.00001 0.00000 -0.00034 -0.00034 2.45433 A27 1.69444 0.00000 0.00000 -0.00007 -0.00007 1.69437 A28 1.00789 -0.00002 0.00000 -0.00011 -0.00011 1.00778 A29 1.69445 0.00000 0.00000 -0.00008 -0.00008 1.69437 A30 2.45468 -0.00001 0.00000 -0.00035 -0.00035 2.45433 D1 3.10299 -0.00002 0.00000 -0.00031 -0.00031 3.10268 D2 0.31539 -0.00001 0.00000 0.00017 0.00017 0.31556 D3 -0.62543 0.00002 0.00000 0.00040 0.00040 -0.62503 D4 2.87015 0.00003 0.00000 0.00088 0.00088 2.87103 D5 -0.76305 0.00001 0.00000 -0.00011 -0.00011 -0.76316 D6 -3.10263 0.00000 0.00000 -0.00005 -0.00005 -3.10268 D7 0.62494 0.00001 0.00000 0.00009 0.00009 0.62503 D8 2.02458 0.00000 0.00000 -0.00062 -0.00062 2.02396 D9 -0.31500 -0.00001 0.00000 -0.00056 -0.00056 -0.31556 D10 -2.87061 0.00000 0.00000 -0.00042 -0.00042 -2.87103 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.05037 -0.00002 0.00000 -0.00027 -0.00027 -1.05064 D13 1.43559 -0.00001 0.00000 -0.00007 -0.00007 1.43552 D14 -1.43561 0.00001 0.00000 0.00009 0.00009 -1.43552 D15 0.65561 -0.00001 0.00000 -0.00018 -0.00018 0.65543 D16 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D17 1.05035 0.00002 0.00000 0.00029 0.00029 1.05064 D18 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D19 -0.65564 0.00001 0.00000 0.00021 0.00021 -0.65543 D20 0.76307 -0.00001 0.00000 0.00009 0.00009 0.76316 D21 -2.02456 0.00000 0.00000 0.00060 0.00060 -2.02396 D22 -0.62495 -0.00001 0.00000 -0.00008 -0.00008 -0.62503 D23 2.87060 0.00000 0.00000 0.00043 0.00043 2.87103 D24 3.10262 0.00000 0.00000 0.00006 0.00006 3.10268 D25 0.31499 0.00001 0.00000 0.00057 0.00057 0.31556 D26 0.62542 -0.00002 0.00000 -0.00039 -0.00039 0.62503 D27 -3.10301 0.00002 0.00000 0.00032 0.00032 -3.10268 D28 -2.87016 -0.00003 0.00000 -0.00087 -0.00087 -2.87103 D29 -0.31540 0.00001 0.00000 -0.00016 -0.00016 -0.31556 D30 0.76307 0.00000 0.00000 0.00009 0.00009 0.76316 D31 -2.02453 0.00001 0.00000 0.00057 0.00057 -2.02396 D32 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 1.05094 -0.00002 0.00000 -0.00030 -0.00030 1.05064 D34 -1.43537 -0.00002 0.00000 -0.00015 -0.00015 -1.43552 D35 1.43535 0.00002 0.00000 0.00017 0.00017 1.43552 D36 -0.65531 0.00000 0.00000 -0.00013 -0.00013 -0.65543 D37 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D38 -1.05093 0.00002 0.00000 0.00029 0.00029 -1.05064 D39 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D40 0.65529 0.00000 0.00000 0.00014 0.00014 0.65543 D41 -0.76309 0.00000 0.00000 -0.00007 -0.00007 -0.76316 D42 2.02452 -0.00001 0.00000 -0.00056 -0.00056 2.02396 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.106024D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.076 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0758 -DE/DX = 0.0 ! ! R6 R(3,4) 3.1465 -DE/DX = 0.0 ! ! R7 R(3,13) 1.076 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.076 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3892 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.076 -DE/DX = 0.0 ! ! R16 R(1,6) 3.1463 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.0143 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8634 -DE/DX = 0.0 ! ! A3 A(7,1,12) 113.8034 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4895 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.2056 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.1971 -DE/DX = 0.0 ! ! A7 A(2,3,4) 57.7444 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.0031 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8864 -DE/DX = 0.0 ! ! A10 A(4,3,13) 140.6239 -DE/DX = 0.0 ! ! A11 A(4,3,14) 97.0775 -DE/DX = 0.0 ! ! A12 A(13,3,14) 113.8159 -DE/DX = 0.0 ! ! A13 A(3,4,5) 57.7442 -DE/DX = 0.0 ! ! A14 A(3,4,15) 97.0789 -DE/DX = 0.0 ! ! A15 A(3,4,16) 140.6225 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8866 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.0031 -DE/DX = 0.0 ! ! A18 A(15,4,16) 113.8157 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.4903 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.1968 -DE/DX = 0.0 ! ! A21 A(6,5,9) 118.2051 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8634 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.0144 -DE/DX = 0.0 ! ! A24 A(10,6,11) 113.8032 -DE/DX = 0.0 ! ! A25 A(2,1,6) 57.749 -DE/DX = 0.0 ! ! A26 A(6,1,7) 140.6425 -DE/DX = 0.0 ! ! A27 A(6,1,12) 97.0842 -DE/DX = 0.0 ! ! A28 A(1,6,5) 57.7477 -DE/DX = 0.0 ! ! A29 A(1,6,10) 97.0848 -DE/DX = 0.0 ! ! A30 A(1,6,11) 140.6429 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 177.7882 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 18.0705 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -35.8347 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 164.4476 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -43.7197 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -177.7678 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 35.8065 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 115.9997 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -18.0484 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -164.4741 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -180.0003 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -60.1819 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 82.2534 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -82.2544 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 37.564 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -180.0008 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 60.1808 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -180.0008 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -37.5656 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 43.7209 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -115.9987 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -35.8069 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 164.4735 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 177.7673 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 18.0477 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 35.8338 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -177.7893 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -164.4482 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -18.0713 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 43.7209 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -115.9967 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -179.9998 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 60.2145 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) -82.2404 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 82.2394 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -37.5463 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -180.0012 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -60.214 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -179.9996 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 37.5454 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -43.7218 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 115.9962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|11-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,1.3684348245,-0.5491849842,0.5482925841|C,0.7074971011,-1.1402359 432,-0.5211667245|C,0.1499496792,-0.3577816592,-1.5246965151|C,-0.1499 45834,0.3577725491,1.5246942143|C,-0.7074866291,1.14022594,0.521161498 9|C,-1.3684498077,0.5491931118,-0.5482938206|H,1.7600044231,-1.1757518 661,1.3305085146|H,0.3480555972,-2.1473368168,-0.4029506035|H,-0.34802 61146,2.1473191352,0.402936644|H,-1.9471782211,-0.3387911904,-0.373484 6052|H,-1.7600254293,1.1757707351,-1.3304984028|H,1.9471524833,0.33880 63008,0.3734854889|H,-0.3879099963,-0.8385899145,-2.3230183202|H,0.655 7185745,0.5418896211,-1.8226436067|H,-0.6557296159,-0.5418832724,1.822 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 14:16:13 2011.