Entering Link 1 = C:\G03W\l1.exe PID= 4064. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 12-Feb-2011 ****************************************** %chk=boat_e2numbering1.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=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; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,18=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 C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 -115.13147 0 C 4 B4 3 100. 2 0. 0 C 5 1.31611 4 124.82648 3 114.58631 0 H 1 B5 2 A3 3 D1 0 H 2 B6 3 A4 4 D2 0 H 5 B7 6 A5 4 D3 0 H 6 B8 5 A6 4 D4 0 H 6 B9 5 A7 4 D5 0 H 1 B10 2 A8 3 D6 0 H 3 B11 4 A9 5 D7 0 H 3 B12 4 A10 5 D8 0 H 4 B13 5 A11 6 D9 0 H 4 B14 5 A12 6 D10 0 Variables: B1 1.31628 B2 1.50934 B3 1.55249 B4 1.50895 B5 1.07338 B6 1.07699 B7 1.07706 B8 1.07475 B9 1.07335 B10 1.07472 B11 1.08557 B12 1.08476 B13 1.08479 B14 1.08572 A1 124.84842 A2 100. A3 121.86876 A4 115.47482 A5 119.64846 A6 121.84509 A7 121.85006 A8 121.83936 A9 111.2088 A10 112.29622 A11 112.90099 A12 112.74134 D1 179.08067 D2 63.76845 D3 178.85782 D4 1.22468 D5 -179.00331 D6 -0.84751 D7 119.32119 D8 -119.90392 D9 -4.90961 D10 -127.2627 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 94.90035 0 C 4 B4 1 31.57349 2 88.4147 0 C 5 1.50934 4 124.84842 1 51.80904 0 H 1 B5 2 A3 3 D1 0 H 2 B6 6 A4 5 D2 0 H 5 B7 6 A5 1 D3 0 H 6 B8 1 A6 2 D4 0 H 6 B9 1 A7 2 D5 0 H 1 B10 2 A8 3 D6 0 H 6 B11 5 A9 4 D7 0 H 3 B12 6 A10 5 D8 0 H 4 B13 5 A11 6 D9 0 H 4 B14 5 A12 6 D10 0 Variables: B1 1.50895 B2 1.31611 B3 3.36356 B4 1.31628 B5 1.08572 B6 1.07706 B7 1.07699 B8 1.08476 B9 1.08557 B10 1.08479 B11 4.19779 B12 1.07475 B13 1.07472 B14 1.07338 A1 124.82648 A2 59.66869 A3 112.74134 A4 94.10908 A5 115.47482 A6 112.29622 A7 111.2088 A8 112.90099 A9 49.59559 A10 100.28504 A11 121.83936 A12 121.86876 D1 -127.2627 D2 -54.62452 D3 63.76845 D4 -119.90392 D5 119.32119 D6 -4.90961 D7 -98.05974 D8 134.8813 D9 -0.84751 D10 179.08067 Iteration 1 RMS(Cart)= 0.08530482 RMS(Int)= 0.22116142 Iteration 2 RMS(Cart)= 0.05239449 RMS(Int)= 0.15929789 Iteration 3 RMS(Cart)= 0.05579280 RMS(Int)= 0.10909544 Iteration 4 RMS(Cart)= 0.05812623 RMS(Int)= 0.06697039 Iteration 5 RMS(Cart)= 0.05026164 RMS(Int)= 0.03252274 Iteration 6 RMS(Cart)= 0.03754937 RMS(Int)= 0.01701745 Iteration 7 RMS(Cart)= 0.00066928 RMS(Int)= 0.01701316 Iteration 8 RMS(Cart)= 0.00000193 RMS(Int)= 0.01701316 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01701316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4126 1.3163 1.5089 estimate D2E/DX2 ! ! R2 R(1,7) 1.0795 1.0734 1.0857 estimate D2E/DX2 ! ! R3 R(1,12) 1.0798 1.0747 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4128 1.5093 1.3161 estimate D2E/DX2 ! ! R5 R(2,8) 1.077 1.077 1.0771 estimate D2E/DX2 ! ! R6 R(3,4) 2.3924 1.5525 3.2322 estimate D2E/DX2 ! ! R7 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0798 1.0848 1.0748 estimate D2E/DX2 ! ! R9 R(4,5) 1.4126 1.5089 1.3163 estimate D2E/DX2 ! ! R10 R(4,15) 1.0798 1.0848 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.0795 1.0857 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4128 1.3161 1.5093 estimate D2E/DX2 ! ! R13 R(5,9) 1.077 1.0771 1.077 estimate D2E/DX2 ! ! R14 R(6,10) 1.0798 1.0748 1.0848 estimate D2E/DX2 ! ! R15 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R16 R(1,6) 2.3924 3.2322 1.5525 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.496 121.8688 112.7413 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.4703 121.8394 112.901 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.577 116.2918 107.7102 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7947 124.8484 124.8265 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6135 119.6678 115.5161 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.5833 115.4748 119.6485 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.1912 100.0 64.109 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.4556 112.7543 121.8501 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.4347 112.854 121.8451 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7607 111.2088 97.9946 estimate D2E/DX2 ! ! A11 A(4,3,14) 110.1374 112.2962 108.9511 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.574 107.7036 116.3045 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.0325 100.0 63.8113 estimate D2E/DX2 ! ! A14 A(3,4,15) 110.162 112.2773 108.9982 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7423 111.185 98.0115 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.4703 112.901 121.8394 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.496 112.7413 121.8688 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.577 107.7102 116.2918 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7947 124.8265 124.8484 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.6135 115.5161 119.6678 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.5833 119.6485 115.4748 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.4347 121.8451 112.854 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.4556 121.8501 112.7543 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.574 116.3045 107.7036 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.0325 63.8113 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7423 98.0115 111.185 estimate D2E/DX2 ! ! A27 A(6,1,12) 110.162 108.9982 112.2773 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.1912 64.109 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 110.1374 108.9511 112.2962 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7607 97.9946 111.2088 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -153.4005 179.0807 -127.2627 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.6894 0.2236 53.8379 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.4041 -0.8475 -4.9096 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.6858 -179.7046 176.191 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -105.4338 -115.1315 -95.8685 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 153.1528 126.6844 -179.0033 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.3269 4.3659 1.2247 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 73.4767 63.7685 82.9886 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.9367 -54.4157 -0.1462 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -177.7627 -176.7342 -179.9182 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0242 0.0 0.0435 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.5664 119.9504 116.9431 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.5333 -119.2963 -121.6216 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.572 119.3212 121.6554 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -121.8859 -120.7284 -121.445 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0145 0.0249 -0.0097 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.5333 -119.9039 -116.921 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0089 0.0465 -0.0214 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 121.9092 120.7998 121.4139 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.2993 114.5863 96.1386 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -73.6112 -64.3138 -82.7185 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.4041 -4.9096 -0.8475 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.6855 176.1903 -179.7046 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -153.4005 -127.2627 179.0807 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.6891 53.8372 0.2236 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.3269 1.2247 4.3659 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 153.1528 -179.0033 126.6844 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.7623 -179.9175 -176.7342 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.9364 -0.1455 -54.4157 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.2993 96.1386 114.5863 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -73.6108 -82.7185 -64.3131 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0242 0.0435 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.5333 -116.921 -119.9039 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.572 121.6554 119.3212 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.5333 -121.6216 -119.2963 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 121.9092 121.4139 120.7998 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0145 -0.0097 0.0249 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.5664 116.9431 119.9504 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0089 -0.0214 0.0465 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -121.8859 -121.445 -120.7284 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -105.4338 -95.8685 -115.1315 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 73.477 82.9893 63.7685 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -0.042411 -0.435354 0.063296 2 6 0 0.054434 -0.001538 1.404125 3 6 0 1.252240 0.398367 2.037539 4 6 0 1.022142 -1.735319 3.094792 5 6 0 -0.137463 -1.789534 2.289946 6 6 0 -0.270796 -2.569652 1.119684 7 1 0 -0.965531 -0.320223 -0.484445 8 1 0 -0.848127 0.009384 1.991703 9 1 0 -0.975651 -1.178691 2.580286 10 1 0 0.537220 -3.220627 0.820999 11 1 0 -1.242649 -2.912482 0.798424 12 1 0 0.836400 -0.422676 -0.563919 13 1 0 1.229287 1.096527 2.860513 14 1 0 2.168145 0.433583 1.466796 15 1 0 1.866436 -2.363465 2.852989 16 1 0 0.949555 -1.494800 4.144699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412586 0.000000 3 C 2.503767 1.412755 0.000000 4 C 3.465999 2.607836 2.392351 0.000000 5 C 2.607836 2.004603 2.604207 1.412586 0.000000 6 C 2.392351 2.604207 3.459947 2.503767 1.412755 7 H 1.079549 2.169928 3.434426 4.331775 3.246817 8 H 2.136756 1.077025 2.136575 2.785444 1.957063 9 H 2.785449 1.957069 2.783017 2.136756 1.077025 10 H 2.944118 3.306910 3.884372 2.758881 2.158943 11 H 2.849061 3.243901 4.326847 3.433409 2.169583 12 H 1.079754 2.159172 2.759460 3.891490 3.310779 13 H 3.433409 2.169583 1.079463 2.849061 3.243901 14 H 2.758881 2.158943 1.079755 2.944118 3.306910 15 H 3.891490 3.310779 2.944471 1.079754 2.159172 16 H 4.331775 3.246817 2.848828 1.079549 2.169928 6 7 8 9 10 6 C 0.000000 7 H 2.848828 0.000000 8 H 2.783012 2.500747 0.000000 9 H 2.136575 3.182711 1.331996 0.000000 10 H 1.079755 3.517782 3.704417 3.090853 0.000000 11 H 1.079463 2.905574 3.180702 2.500471 1.806487 12 H 2.944471 1.806590 3.091199 3.706900 3.136246 13 H 4.326847 4.244190 2.500472 3.180706 4.824561 14 H 3.884372 3.767690 3.090853 3.704422 4.053421 15 H 2.759460 4.830459 3.706896 3.091199 2.574981 16 H 3.434426 5.145499 3.182707 2.500746 3.767690 11 12 13 14 15 11 H 0.000000 12 H 3.518176 0.000000 13 H 5.141482 3.766838 0.000000 14 H 4.824561 2.574981 1.806487 0.000000 15 H 3.766838 4.062375 3.518176 3.136246 0.000000 16 H 4.244190 4.830459 2.905574 3.517782 1.806590 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 1.235044 -1.215711 0.197029 2 6 0 1.001864 0.029607 -0.427638 3 6 0 1.156250 1.286816 0.198037 4 6 0 -1.235044 1.215711 0.197030 5 6 0 -1.001864 -0.029607 -0.427637 6 6 0 -1.156249 -1.286816 0.198037 7 1 0 1.517002 -2.077919 -0.388225 8 1 0 0.665704 0.019685 -1.450810 9 1 0 -0.665710 -0.019685 -1.450812 10 1 0 -1.526333 -1.333366 1.211320 11 1 0 -1.387287 -2.164288 -0.386689 12 1 0 1.608532 -1.240302 1.209832 13 1 0 1.387287 2.164288 -0.386689 14 1 0 1.526333 1.333366 1.211319 15 1 0 -1.608531 1.240302 1.209833 16 1 0 -1.517002 2.077919 -0.388224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3166790 3.9138889 2.3819660 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 228.5319548408 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) = -231.441501224 A.U. after 11 cycles Convg = 0.7717D-08 -V/T = 2.0015 S**2 = 0.0000 ********************************************************************** 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 -- -11.17355 -11.17249 -11.17160 -11.17120 -11.17064 Alpha occ. eigenvalues -- -11.17039 -1.10995 -1.01750 -0.92847 -0.87985 Alpha occ. eigenvalues -- -0.81985 -0.71507 -0.66638 -0.61332 -0.60492 Alpha occ. eigenvalues -- -0.56943 -0.53926 -0.53815 -0.51175 -0.49280 Alpha occ. eigenvalues -- -0.45361 -0.27020 -0.24913 Alpha virt. eigenvalues -- 0.10665 0.11350 0.24311 0.29530 0.31153 Alpha virt. eigenvalues -- 0.31964 0.34958 0.35076 0.36360 0.36553 Alpha virt. eigenvalues -- 0.37135 0.39860 0.48557 0.50270 0.54399 Alpha virt. eigenvalues -- 0.57997 0.62466 0.82477 0.85923 0.95216 Alpha virt. eigenvalues -- 0.96784 0.98213 1.02436 1.02963 1.03767 Alpha virt. eigenvalues -- 1.04856 1.06897 1.10961 1.16240 1.23399 Alpha virt. eigenvalues -- 1.25119 1.25131 1.26094 1.31568 1.32207 Alpha virt. eigenvalues -- 1.35999 1.36194 1.36919 1.37579 1.38136 Alpha virt. eigenvalues -- 1.45278 1.45491 1.60403 1.62330 1.77590 Alpha virt. eigenvalues -- 1.78560 1.79044 2.06653 2.13565 2.38213 Alpha virt. eigenvalues -- 3.01931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267254 0.469963 -0.074906 -0.004706 -0.060929 0.032097 2 C 0.469963 5.847688 0.469701 -0.060929 -0.502916 -0.061311 3 C -0.074906 0.469701 5.268808 0.032097 -0.061311 -0.004860 4 C -0.004706 -0.060929 0.032097 5.267253 0.469963 -0.074906 5 C -0.060929 -0.502916 -0.061311 0.469963 5.847689 0.469701 6 C 0.032097 -0.061311 -0.004860 -0.074906 0.469701 5.268808 7 H 0.391457 -0.048698 0.002038 -0.000020 0.000576 -0.001806 8 H -0.044336 0.420154 -0.044410 0.001653 -0.039372 0.001627 9 H 0.001653 -0.039372 0.001627 -0.044336 0.420154 -0.044410 10 H -0.000997 0.001208 0.000148 0.000213 -0.052647 0.395296 11 H -0.001829 0.000557 -0.000019 0.002038 -0.048746 0.391520 12 H 0.395270 -0.052556 0.000218 0.000141 0.001196 -0.001001 13 H 0.002038 -0.048746 0.391520 -0.001829 0.000557 -0.000019 14 H 0.000213 -0.052647 0.395296 -0.000997 0.001208 0.000148 15 H 0.000141 0.001196 -0.001001 0.395270 -0.052556 0.000218 16 H -0.000020 0.000576 -0.001806 0.391457 -0.048698 0.002038 7 8 9 10 11 12 1 C 0.391457 -0.044336 0.001653 -0.000997 -0.001829 0.395270 2 C -0.048698 0.420154 -0.039372 0.001208 0.000557 -0.052556 3 C 0.002038 -0.044410 0.001627 0.000148 -0.000019 0.000218 4 C -0.000020 0.001653 -0.044336 0.000213 0.002038 0.000141 5 C 0.000576 -0.039372 0.420154 -0.052647 -0.048746 0.001196 6 C -0.001806 0.001627 -0.044410 0.395296 0.391520 -0.001001 7 H 0.468006 -0.001317 0.000113 0.000005 -0.000128 -0.025702 8 H -0.001317 0.483187 -0.020836 -0.000071 0.000115 0.002059 9 H 0.000113 -0.020836 0.483186 0.002064 -0.001328 -0.000070 10 H 0.000005 -0.000071 0.002064 0.470365 -0.025718 -0.000147 11 H -0.000128 0.000115 -0.001328 -0.025718 0.468098 0.000005 12 H -0.025702 0.002059 -0.000070 -0.000147 0.000005 0.470134 13 H -0.000051 -0.001328 0.000115 0.000001 -0.000001 0.000010 14 H 0.000011 0.002064 -0.000071 -0.000016 0.000001 0.001565 15 H 0.000001 -0.000070 0.002059 0.001565 0.000010 -0.000015 16 H 0.000000 0.000113 -0.001317 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.002038 0.000213 0.000141 -0.000020 2 C -0.048746 -0.052647 0.001196 0.000576 3 C 0.391520 0.395296 -0.001001 -0.001806 4 C -0.001829 -0.000997 0.395270 0.391457 5 C 0.000557 0.001208 -0.052556 -0.048698 6 C -0.000019 0.000148 0.000218 0.002038 7 H -0.000051 0.000011 0.000001 0.000000 8 H -0.001328 0.002064 -0.000070 0.000113 9 H 0.000115 -0.000071 0.002059 -0.001317 10 H 0.000001 -0.000016 0.001565 0.000011 11 H -0.000001 0.000001 0.000010 -0.000051 12 H 0.000010 0.001565 -0.000015 0.000001 13 H 0.468098 -0.025718 0.000005 -0.000128 14 H -0.025718 0.470365 -0.000147 0.000005 15 H 0.000005 -0.000147 0.470134 -0.025702 16 H -0.000128 0.000005 -0.025702 0.468006 Mulliken atomic charges: 1 1 C -0.372362 2 C -0.343868 3 C -0.373138 4 C -0.372362 5 C -0.343870 6 C -0.373138 7 H 0.215514 8 H 0.240769 9 H 0.240769 10 H 0.208720 11 H 0.215474 12 H 0.208892 13 H 0.215474 14 H 0.208720 15 H 0.208892 16 H 0.215514 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052044 2 C -0.103100 3 C 0.051056 4 C 0.052044 5 C -0.103100 6 C 0.051056 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): = 592.4530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3223 Tot= 0.3223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1526 YY= -36.8538 ZZ= -36.6297 XY= -0.2089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2739 YY= 2.0249 ZZ= 2.2490 XY= -0.2089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2108 XYY= 0.0000 XXY= 0.0000 XXZ= 6.0091 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.9551 XYZ= 0.2614 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.5493 YYYY= -329.7250 ZZZZ= -91.0601 XXXY= -2.8399 XXXZ= 0.0000 YYYX= 0.6641 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.6763 XXZZ= -74.8349 YYZZ= -71.5621 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0317 N-N= 2.285319548408D+02 E-N=-9.950114427420D+02 KE= 2.310835282431D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009016280 0.025322709 0.036162899 2 6 0.040632465 0.136739877 -0.084600803 3 6 -0.033894861 -0.002117483 -0.029669418 4 6 -0.035452788 -0.015879896 -0.022830121 5 6 0.009236636 -0.154553078 0.059450478 6 6 0.007590676 0.011512997 0.042935431 7 1 -0.001655532 -0.012914186 0.009441117 8 1 0.011876019 0.046193631 -0.027466276 9 1 0.001480034 -0.050963717 0.020730187 10 1 0.001082055 0.007999391 0.000029193 11 1 0.001291186 0.015422024 -0.004653620 12 1 -0.000293533 -0.004950875 0.006453536 13 1 -0.003998049 -0.014455212 0.006018830 14 1 -0.003672539 -0.007074020 0.001277235 15 1 -0.002282374 0.005871035 -0.005154463 16 1 -0.000955674 0.013846802 -0.008124208 ------------------------------------------------------------------- Cartesian Forces: Max 0.154553078 RMS 0.038324598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093427714 RMS 0.031789904 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 -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.05589 0.01822 0.01921 0.01922 0.03317 Eigenvalues --- 0.03357 0.03877 0.04275 0.05193 0.05195 Eigenvalues --- 0.05212 0.05337 0.00752 0.06103 0.07401 Eigenvalues --- 0.07695 0.07749 0.08072 0.08216 0.08705 Eigenvalues --- 0.08732 0.10213 0.10320 0.12369 0.15989 Eigenvalues --- 0.15997 0.17490 0.21967 0.36022 0.36024 Eigenvalues --- 0.36024 0.36024 0.36048 0.36049 0.36058 Eigenvalues --- 0.36059 0.36356 0.36356 0.38844 0.41364 Eigenvalues --- 0.42717 0.435841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.06582 0.00420 0.00343 -0.06603 0.00003 R6 R7 R8 R9 R10 1 0.57356 -0.00416 -0.00341 -0.06582 -0.00343 R11 R12 R13 R14 R15 1 -0.00420 0.06603 -0.00003 0.00341 0.00416 R16 A1 A2 A3 A4 1 -0.57356 -0.02814 -0.02736 -0.02594 -0.00005 A5 A6 A7 A8 A9 1 -0.01302 0.01307 -0.11143 0.02807 0.02755 A10 A11 A12 A13 A14 1 -0.04201 -0.00785 0.02601 -0.11232 -0.00763 A15 A16 A17 A18 A19 1 -0.04187 0.02736 0.02814 0.02594 0.00005 A20 A21 A22 A23 A24 1 0.01302 -0.01307 -0.02755 -0.02807 -0.02601 A25 A26 A27 A28 A29 1 0.11232 0.04187 0.00763 0.11143 0.00785 A30 D1 D2 D3 D4 1 0.04201 0.16873 0.16860 -0.01415 -0.01428 D5 D6 D7 D8 D9 1 0.05769 0.17079 -0.01125 0.05756 0.17065 D10 D11 D12 D13 D14 1 -0.01138 0.00015 -0.00939 -0.00710 0.00713 D15 D16 D17 D18 D19 1 -0.00240 -0.00011 0.00932 -0.00021 0.00207 D20 D21 D22 D23 D24 1 -0.05511 -0.05498 0.01415 0.01428 -0.16873 D25 D26 D27 D28 D29 1 -0.16860 0.01125 -0.17079 0.01138 -0.17065 D30 D31 D32 D33 D34 1 0.05511 0.05499 -0.00015 -0.00932 -0.00713 D35 D36 D37 D38 D39 1 0.00710 -0.00207 0.00011 0.00939 0.00021 D40 D41 D42 1 0.00240 -0.05769 -0.05756 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06582 0.06582 0.00000 0.05589 2 R2 0.00420 0.00420 0.00000 0.01822 3 R3 0.00343 0.00343 -0.02567 0.01921 4 R4 -0.06603 -0.06603 0.00000 0.01922 5 R5 0.00003 0.00003 0.00000 0.03317 6 R6 0.57356 0.57356 -0.06485 0.03357 7 R7 -0.00416 -0.00416 0.00028 0.03877 8 R8 -0.00341 -0.00341 0.06606 0.04275 9 R9 -0.06582 -0.06582 0.00000 0.05193 10 R10 -0.00343 -0.00343 -0.00943 0.05195 11 R11 -0.00420 -0.00420 -0.00504 0.05212 12 R12 0.06603 0.06603 0.00000 0.05337 13 R13 -0.00003 -0.00003 -0.00002 0.00752 14 R14 0.00341 0.00341 0.00000 0.06103 15 R15 0.00416 0.00416 -0.00002 0.07401 16 R16 -0.57356 -0.57356 -0.00232 0.07695 17 A1 -0.02814 -0.02814 0.00000 0.07749 18 A2 -0.02736 -0.02736 0.00000 0.08072 19 A3 -0.02594 -0.02594 -0.00557 0.08216 20 A4 -0.00005 -0.00005 -0.00012 0.08705 21 A5 -0.01302 -0.01302 0.00000 0.08732 22 A6 0.01307 0.01307 0.00000 0.10213 23 A7 -0.11143 -0.11143 -0.07604 0.10320 24 A8 0.02807 0.02807 0.00000 0.12369 25 A9 0.02755 0.02755 0.00000 0.15989 26 A10 -0.04201 -0.04201 0.00013 0.15997 27 A11 -0.00785 -0.00785 0.00021 0.17490 28 A12 0.02601 0.02601 0.05022 0.21967 29 A13 -0.11232 -0.11232 0.00000 0.36022 30 A14 -0.00763 -0.00763 -0.00284 0.36024 31 A15 -0.04187 -0.04187 0.00000 0.36024 32 A16 0.02736 0.02736 -0.00286 0.36024 33 A17 0.02814 0.02814 0.00000 0.36048 34 A18 0.02594 0.02594 -0.00336 0.36049 35 A19 0.00005 0.00005 0.00000 0.36058 36 A20 0.01302 0.01302 -0.00331 0.36059 37 A21 -0.01307 -0.01307 0.00000 0.36356 38 A22 -0.02755 -0.02755 -0.01730 0.36356 39 A23 -0.02807 -0.02807 0.00000 0.38844 40 A24 -0.02601 -0.02601 -0.00020 0.41364 41 A25 0.11232 0.11232 0.00000 0.42717 42 A26 0.04187 0.04187 -0.06490 0.43584 43 A27 0.00763 0.00763 0.000001000.00000 44 A28 0.11143 0.11143 0.000001000.00000 45 A29 0.00785 0.00785 0.000001000.00000 46 A30 0.04201 0.04201 0.000001000.00000 47 D1 0.16873 0.16873 0.000001000.00000 48 D2 0.16860 0.16860 0.000001000.00000 49 D3 -0.01415 -0.01415 0.000001000.00000 50 D4 -0.01428 -0.01428 0.000001000.00000 51 D5 0.05769 0.05769 0.000001000.00000 52 D6 0.17079 0.17079 0.000001000.00000 53 D7 -0.01125 -0.01125 0.000001000.00000 54 D8 0.05756 0.05756 0.000001000.00000 55 D9 0.17065 0.17065 0.000001000.00000 56 D10 -0.01138 -0.01138 0.000001000.00000 57 D11 0.00015 0.00015 0.000001000.00000 58 D12 -0.00939 -0.00939 0.000001000.00000 59 D13 -0.00710 -0.00710 0.000001000.00000 60 D14 0.00713 0.00713 0.000001000.00000 61 D15 -0.00240 -0.00240 0.000001000.00000 62 D16 -0.00011 -0.00011 0.000001000.00000 63 D17 0.00932 0.00932 0.000001000.00000 64 D18 -0.00021 -0.00021 0.000001000.00000 65 D19 0.00207 0.00207 0.000001000.00000 66 D20 -0.05511 -0.05511 0.000001000.00000 67 D21 -0.05498 -0.05498 0.000001000.00000 68 D22 0.01415 0.01415 0.000001000.00000 69 D23 0.01428 0.01428 0.000001000.00000 70 D24 -0.16873 -0.16873 0.000001000.00000 71 D25 -0.16860 -0.16860 0.000001000.00000 72 D26 0.01125 0.01125 0.000001000.00000 73 D27 -0.17079 -0.17079 0.000001000.00000 74 D28 0.01138 0.01138 0.000001000.00000 75 D29 -0.17065 -0.17065 0.000001000.00000 76 D30 0.05511 0.05511 0.000001000.00000 77 D31 0.05499 0.05499 0.000001000.00000 78 D32 -0.00015 -0.00015 0.000001000.00000 79 D33 -0.00932 -0.00932 0.000001000.00000 80 D34 -0.00713 -0.00713 0.000001000.00000 81 D35 0.00710 0.00710 0.000001000.00000 82 D36 -0.00207 -0.00207 0.000001000.00000 83 D37 0.00011 0.00011 0.000001000.00000 84 D38 0.00939 0.00939 0.000001000.00000 85 D39 0.00021 0.00021 0.000001000.00000 86 D40 0.00240 0.00240 0.000001000.00000 87 D41 -0.05769 -0.05769 0.000001000.00000 88 D42 -0.05756 -0.05756 0.000001000.00000 RFO step: Lambda0=5.589385500D-02 Lambda=-1.08172109D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.015 Iteration 1 RMS(Cart)= 0.02958629 RMS(Int)= 0.00047085 Iteration 2 RMS(Cart)= 0.00067890 RMS(Int)= 0.00019585 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66940 -0.06510 0.00000 0.01882 0.01882 2.68822 R2 2.04005 -0.00475 0.00000 0.00118 0.00118 2.04123 R3 2.04044 -0.00405 0.00000 0.00096 0.00096 2.04140 R4 2.66972 -0.06470 0.00000 -0.02070 -0.02070 2.64902 R5 2.03528 -0.02447 0.00000 -0.00039 -0.00039 2.03490 R6 4.52089 0.09343 0.00000 0.17664 0.17664 4.69752 R7 2.03989 -0.00468 0.00000 -0.00132 -0.00132 2.03857 R8 2.04044 -0.00402 0.00000 -0.00109 -0.00109 2.03935 R9 2.66940 -0.06510 0.00000 -0.02064 -0.02064 2.64876 R10 2.04044 -0.00405 0.00000 -0.00109 -0.00109 2.03935 R11 2.04005 -0.00475 0.00000 -0.00134 -0.00134 2.03871 R12 2.66972 -0.06470 0.00000 0.01889 0.01889 2.68861 R13 2.03528 -0.02447 0.00000 -0.00040 -0.00040 2.03488 R14 2.04044 -0.00402 0.00000 0.00096 0.00096 2.04140 R15 2.03989 -0.00468 0.00000 0.00117 0.00117 2.04106 R16 4.52089 0.09343 0.00000 -0.16723 -0.16723 4.35366 A1 2.10305 -0.00505 0.00000 -0.00859 -0.00928 2.09378 A2 2.08515 -0.00793 0.00000 -0.00846 -0.00885 2.07630 A3 1.98229 0.01078 0.00000 -0.00752 -0.00784 1.97446 A4 2.17808 0.04620 0.00000 0.00086 0.00087 2.17895 A5 2.05274 -0.02344 0.00000 -0.00435 -0.00436 2.04838 A6 2.05222 -0.02317 0.00000 0.00348 0.00347 2.05569 A7 1.43451 0.03959 0.00000 -0.03184 -0.03187 1.40264 A8 2.10235 -0.00510 0.00000 0.00826 0.00765 2.11000 A9 2.08453 -0.00784 0.00000 0.00801 0.00759 2.09212 A10 1.81097 0.01108 0.00000 -0.01226 -0.01210 1.79887 A11 1.92226 -0.04825 0.00000 -0.00397 -0.00388 1.91838 A12 1.98224 0.01076 0.00000 0.00805 0.00774 1.98998 A13 1.43174 0.03968 0.00000 -0.03210 -0.03213 1.39961 A14 1.92269 -0.04818 0.00000 -0.00391 -0.00381 1.91888 A15 1.81065 0.01095 0.00000 -0.01222 -0.01206 1.79859 A16 2.08515 -0.00793 0.00000 0.00795 0.00753 2.09268 A17 2.10305 -0.00505 0.00000 0.00828 0.00767 2.11072 A18 1.98229 0.01078 0.00000 0.00803 0.00772 1.99001 A19 2.17808 0.04620 0.00000 0.00089 0.00090 2.17898 A20 2.05274 -0.02344 0.00000 0.00345 0.00345 2.05619 A21 2.05222 -0.02317 0.00000 -0.00436 -0.00437 2.04785 A22 2.08453 -0.00784 0.00000 -0.00851 -0.00890 2.07563 A23 2.10235 -0.00510 0.00000 -0.00857 -0.00925 2.09310 A24 1.98224 0.01076 0.00000 -0.00754 -0.00786 1.97438 A25 1.43174 0.03968 0.00000 0.03523 0.03521 1.46695 A26 1.81065 0.01095 0.00000 0.01288 0.01306 1.82371 A27 1.92269 -0.04818 0.00000 0.00067 0.00077 1.92345 A28 1.43451 0.03959 0.00000 0.03497 0.03494 1.46944 A29 1.92226 -0.04825 0.00000 0.00073 0.00083 1.92309 A30 1.81097 0.01108 0.00000 0.01292 0.01311 1.82407 D1 -2.67734 -0.02899 0.00000 0.04899 0.04884 -2.62851 D2 0.48327 -0.00241 0.00000 0.05018 0.05002 0.53329 D3 -0.05941 -0.03061 0.00000 -0.00610 -0.00598 -0.06539 D4 3.10120 -0.00403 0.00000 -0.00492 -0.00480 3.09641 D5 -1.84017 0.06476 0.00000 0.02017 0.02015 -1.82001 D6 2.67302 0.02915 0.00000 0.05279 0.05291 2.72593 D7 0.05807 0.03069 0.00000 -0.00151 -0.00161 0.05646 D8 1.28241 0.03819 0.00000 0.01891 0.01889 1.30130 D9 -0.48759 0.00258 0.00000 0.05153 0.05164 -0.43594 D10 -3.10254 0.00411 0.00000 -0.00277 -0.00288 -3.10542 D11 0.00042 -0.00001 0.00000 0.00004 0.00004 0.00046 D12 2.06937 0.00316 0.00000 -0.00261 -0.00263 2.06674 D13 -2.08625 -0.00257 0.00000 -0.00228 -0.00244 -2.08869 D14 2.08692 0.00260 0.00000 0.00229 0.00245 2.08937 D15 -2.12731 0.00576 0.00000 -0.00037 -0.00022 -2.12753 D16 0.00025 0.00004 0.00000 -0.00003 -0.00003 0.00022 D17 -2.06880 -0.00313 0.00000 0.00260 0.00261 -2.06618 D18 0.00016 0.00004 0.00000 -0.00006 -0.00006 0.00009 D19 2.12772 -0.00569 0.00000 0.00028 0.00013 2.12785 D20 1.83782 -0.06455 0.00000 -0.01939 -0.01937 1.81845 D21 -1.28476 -0.03797 0.00000 -0.01813 -0.01811 -1.30286 D22 -0.05941 -0.03061 0.00000 0.00239 0.00248 -0.05693 D23 3.10120 -0.00403 0.00000 0.00365 0.00375 3.10495 D24 -2.67734 -0.02899 0.00000 -0.05216 -0.05229 -2.72963 D25 0.48327 -0.00241 0.00000 -0.05091 -0.05102 0.43224 D26 0.05807 0.03069 0.00000 0.00523 0.00511 0.06318 D27 2.67302 0.02915 0.00000 -0.04960 -0.04944 2.62358 D28 -3.10254 0.00411 0.00000 0.00405 0.00393 -3.09861 D29 -0.48758 0.00258 0.00000 -0.05078 -0.05063 -0.53821 D30 1.83782 -0.06455 0.00000 0.01366 0.01367 1.85149 D31 -1.28475 -0.03797 0.00000 0.01484 0.01486 -1.26989 D32 0.00042 -0.00001 0.00000 -0.00004 -0.00004 0.00038 D33 -2.06880 -0.00313 0.00000 -0.00299 -0.00294 -2.07173 D34 2.08692 0.00260 0.00000 -0.00199 -0.00176 2.08516 D35 -2.08625 -0.00257 0.00000 0.00198 0.00175 -2.08450 D36 2.12772 -0.00569 0.00000 -0.00097 -0.00114 2.12658 D37 0.00025 0.00004 0.00000 0.00004 0.00004 0.00029 D38 2.06937 0.00316 0.00000 0.00301 0.00296 2.07233 D39 0.00016 0.00004 0.00000 0.00007 0.00007 0.00022 D40 -2.12731 0.00576 0.00000 0.00107 0.00124 -2.12607 D41 -1.84017 0.06476 0.00000 -0.01442 -0.01444 -1.85460 D42 1.28242 0.03819 0.00000 -0.01560 -0.01562 1.26680 Item Value Threshold Converged? Maximum Force 0.093428 0.000450 NO RMS Force 0.031790 0.000300 NO Maximum Displacement 0.081353 0.001800 NO RMS Displacement 0.029593 0.001200 NO Predicted change in Energy=-7.712474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043566 -0.478022 0.077231 2 6 0 0.060186 0.005756 1.410960 3 6 0 1.248136 0.440091 2.015259 4 6 0 1.009084 -1.777043 3.113661 5 6 0 -0.132283 -1.789293 2.300154 6 6 0 -0.263353 -2.533367 1.094587 7 1 0 -0.963910 -0.349167 -0.473349 8 1 0 -0.839067 0.021508 2.003108 9 1 0 -0.967366 -1.177685 2.596965 10 1 0 0.542718 -3.186447 0.793425 11 1 0 -1.235007 -2.887202 0.782711 12 1 0 0.833425 -0.465725 -0.553406 13 1 0 1.227623 1.127515 2.846377 14 1 0 2.162538 0.470091 1.442897 15 1 0 1.852622 -2.403134 2.866532 16 1 0 0.941451 -1.524378 4.160316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422546 0.000000 3 C 2.503474 1.401803 0.000000 4 C 3.466329 2.641585 2.485823 0.000000 5 C 2.582381 2.012439 2.637589 1.401664 0.000000 6 C 2.303858 2.579130 3.460302 2.503554 1.422750 7 H 1.080174 2.173790 3.421878 4.335686 3.233865 8 H 2.142745 1.076821 2.128797 2.807806 1.966414 9 H 2.773445 1.965453 2.804288 2.128981 1.076813 10 H 2.862207 3.286997 3.891308 2.754526 2.162845 11 H 2.778738 3.231320 4.330827 3.420779 2.173485 12 H 1.080263 2.163083 2.755092 3.898435 3.290476 13 H 3.444102 2.163718 1.078762 2.925005 3.264272 14 H 2.762400 2.153256 1.079180 3.028452 3.332553 15 H 3.883527 3.336804 3.028860 1.079175 2.153469 16 H 4.328591 3.267552 2.924801 1.078841 2.164090 6 7 8 9 10 6 C 0.000000 7 H 2.778477 0.000000 8 H 2.772047 2.507155 0.000000 9 H 2.142580 3.180139 1.344318 0.000000 10 H 1.080260 3.453231 3.696436 3.093257 0.000000 11 H 1.080083 2.844785 3.179109 2.507110 1.802767 12 H 2.862506 1.802889 3.093605 3.697915 3.049720 13 H 4.323636 4.243111 2.491097 3.192825 4.826383 14 H 3.876471 3.757374 3.086210 3.720664 4.051654 15 H 2.762987 4.827674 3.724188 3.086539 2.574335 16 H 3.445041 5.146102 3.195865 2.491555 3.775899 11 12 13 14 15 11 H 0.000000 12 H 3.453574 0.000000 13 H 5.142103 3.775227 0.000000 14 H 4.821885 2.574397 1.809980 0.000000 15 H 3.756339 4.060578 3.585597 3.221522 0.000000 16 H 4.242932 4.832348 2.973359 3.585153 1.810061 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 -1.187330 1.226411 0.192069 2 6 0 -1.005649 -0.041157 -0.427529 3 6 0 -1.206838 -1.276963 0.202832 4 6 0 1.278088 -1.210197 0.201647 5 6 0 1.006077 0.012428 -0.427528 6 6 0 1.115702 1.288070 0.192904 7 1 0 -1.480350 2.080009 -0.401468 8 1 0 -0.671745 -0.048358 -1.451248 9 1 0 0.672097 -0.012568 -1.450934 10 1 0 1.486656 1.346281 1.205805 11 1 0 1.363416 2.156162 -0.400083 12 1 0 -1.561978 1.264879 1.204554 13 1 0 -1.427308 -2.162670 -0.372186 14 1 0 -1.573213 -1.309462 1.217397 15 1 0 1.647149 -1.223027 1.215672 16 1 0 1.544978 -2.082803 -0.373876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3215287 3.8995423 2.3780960 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 228.4574570192 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) = -231.450843682 A.U. after 15 cycles Convg = 0.5906D-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 0.004705823 -0.011913194 0.026310738 2 6 0.057165687 0.143258208 -0.052489350 3 6 -0.049324604 0.015424653 -0.049133673 4 6 -0.055184792 -0.038907124 -0.022210989 5 6 0.027060725 -0.135912217 0.085553665 6 6 0.008918317 0.026566735 0.007193124 7 1 -0.000836864 -0.008460857 0.009180265 8 1 0.011157818 0.044696587 -0.026954497 9 1 0.001070335 -0.049594973 0.019814929 10 1 0.000580620 0.007616644 0.000961229 11 1 0.001307337 0.012414366 -0.001220285 12 1 -0.000640109 -0.003907262 0.006690647 13 1 -0.002736715 -0.016526721 0.008184847 14 1 -0.002762521 -0.007490306 0.001611574 15 1 -0.001292237 0.006198448 -0.005182007 16 1 0.000811180 0.016537013 -0.008310216 ------------------------------------------------------------------- Cartesian Forces: Max 0.143258208 RMS 0.038692308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108113511 RMS 0.030851376 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 --- -0.13164 0.00749 0.01820 0.01921 0.01923 Eigenvalues --- 0.03307 0.03310 0.03891 0.04081 0.05035 Eigenvalues --- 0.05083 0.05400 0.05455 0.05920 0.07352 Eigenvalues --- 0.07640 0.07776 0.08116 0.08150 0.08648 Eigenvalues --- 0.08681 0.10238 0.10310 0.12364 0.15962 Eigenvalues --- 0.15997 0.17511 0.21890 0.34178 0.36023 Eigenvalues --- 0.36024 0.36024 0.36024 0.36048 0.36049 Eigenvalues --- 0.36058 0.36060 0.36356 0.36364 0.38848 Eigenvalues --- 0.41374 0.435601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.06583 -0.00421 -0.00343 0.06601 -0.00006 R6 R7 R8 R9 R10 1 -0.57312 0.00415 0.00340 0.06579 0.00342 R11 R12 R13 R14 R15 1 0.00419 -0.06602 0.00000 -0.00341 -0.00417 R16 A1 A2 A3 A4 1 0.57386 0.03256 0.03007 0.02806 0.00030 A5 A6 A7 A8 A9 1 0.01289 -0.01319 0.11178 -0.02398 -0.02482 A10 A11 A12 A13 A14 1 0.04090 0.00714 -0.02395 0.11266 0.00694 A15 A16 A17 A18 A19 1 0.04074 -0.02461 -0.02401 -0.02387 0.00018 A20 A21 A22 A23 A24 1 -0.01313 0.01295 0.03024 0.03244 0.02812 A25 A26 A27 A28 A29 1 -0.11203 -0.04308 -0.00850 -0.11113 -0.00873 A30 D1 D2 D3 D4 1 -0.04320 -0.16789 -0.16771 0.01329 0.01347 D5 D6 D7 D8 D9 1 -0.05745 -0.17156 0.01203 -0.05735 -0.17146 D10 D11 D12 D13 D14 1 0.01213 -0.00014 0.00961 0.00832 -0.00834 D15 D16 D17 D18 D19 1 0.00141 0.00012 -0.00954 0.00021 -0.00108 D20 D21 D22 D23 D24 1 0.05488 0.05478 -0.01492 -0.01502 0.16950 D25 D26 D27 D28 D29 1 0.16941 -0.01038 0.16994 -0.01056 0.16977 D30 D31 D32 D33 D34 1 -0.05549 -0.05531 0.00015 0.00896 0.00575 D35 D36 D37 D38 D39 1 -0.00571 0.00311 -0.00011 -0.00903 -0.00022 D40 D41 D42 1 -0.00343 0.05807 0.05789 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06583 -0.06583 -0.03866 -0.13164 2 R2 0.00421 -0.00421 -0.00002 0.00749 3 R3 0.00343 -0.00343 -0.00010 0.01820 4 R4 -0.06601 0.06601 0.01104 0.01921 5 R5 0.00006 -0.00006 -0.02287 0.01923 6 R6 0.57312 -0.57312 0.04773 0.03307 7 R7 -0.00415 0.00415 -0.04943 0.03310 8 R8 -0.00340 0.00340 0.00039 0.03891 9 R9 -0.06579 0.06579 0.05333 0.04081 10 R10 -0.00342 0.00342 0.00032 0.05035 11 R11 -0.00419 0.00419 -0.00273 0.05083 12 R12 0.06602 -0.06602 0.00107 0.05400 13 R13 0.00000 0.00000 -0.00769 0.05455 14 R14 0.00341 -0.00341 0.00983 0.05920 15 R15 0.00417 -0.00417 -0.00006 0.07352 16 R16 -0.57386 0.57386 0.00881 0.07640 17 A1 -0.03256 0.03256 -0.00826 0.07776 18 A2 -0.03007 0.03007 -0.00015 0.08116 19 A3 -0.02806 0.02806 -0.00092 0.08150 20 A4 -0.00030 0.00030 -0.00365 0.08648 21 A5 -0.01289 0.01289 0.00027 0.08681 22 A6 0.01319 -0.01319 -0.00068 0.10238 23 A7 -0.11178 0.11178 -0.07161 0.10310 24 A8 0.02398 -0.02398 -0.00014 0.12364 25 A9 0.02482 -0.02482 0.00278 0.15962 26 A10 -0.04090 0.04090 -0.00013 0.15997 27 A11 -0.00714 0.00714 0.00020 0.17511 28 A12 0.02395 -0.02395 0.04624 0.21890 29 A13 -0.11266 0.11266 0.02092 0.34178 30 A14 -0.00694 0.00694 -0.00205 0.36023 31 A15 -0.04074 0.04074 -0.00063 0.36024 32 A16 0.02461 -0.02461 -0.00025 0.36024 33 A17 0.02401 -0.02401 -0.00342 0.36024 34 A18 0.02387 -0.02387 0.00008 0.36048 35 A19 -0.00018 0.00018 -0.00338 0.36049 36 A20 0.01313 -0.01313 0.00007 0.36058 37 A21 -0.01295 0.01295 -0.00345 0.36060 38 A22 -0.03024 0.03024 -0.00066 0.36356 39 A23 -0.03244 0.03244 -0.01801 0.36364 40 A24 -0.02812 0.02812 0.00006 0.38848 41 A25 0.11203 -0.11203 -0.00020 0.41374 42 A26 0.04308 -0.04308 -0.06288 0.43560 43 A27 0.00850 -0.00850 0.000001000.00000 44 A28 0.11113 -0.11113 0.000001000.00000 45 A29 0.00873 -0.00873 0.000001000.00000 46 A30 0.04320 -0.04320 0.000001000.00000 47 D1 0.16789 -0.16789 0.000001000.00000 48 D2 0.16771 -0.16771 0.000001000.00000 49 D3 -0.01329 0.01329 0.000001000.00000 50 D4 -0.01347 0.01347 0.000001000.00000 51 D5 0.05745 -0.05745 0.000001000.00000 52 D6 0.17156 -0.17156 0.000001000.00000 53 D7 -0.01203 0.01203 0.000001000.00000 54 D8 0.05735 -0.05735 0.000001000.00000 55 D9 0.17146 -0.17146 0.000001000.00000 56 D10 -0.01213 0.01213 0.000001000.00000 57 D11 0.00014 -0.00014 0.000001000.00000 58 D12 -0.00961 0.00961 0.000001000.00000 59 D13 -0.00832 0.00832 0.000001000.00000 60 D14 0.00834 -0.00834 0.000001000.00000 61 D15 -0.00141 0.00141 0.000001000.00000 62 D16 -0.00012 0.00012 0.000001000.00000 63 D17 0.00954 -0.00954 0.000001000.00000 64 D18 -0.00021 0.00021 0.000001000.00000 65 D19 0.00108 -0.00108 0.000001000.00000 66 D20 -0.05488 0.05488 0.000001000.00000 67 D21 -0.05478 0.05478 0.000001000.00000 68 D22 0.01492 -0.01492 0.000001000.00000 69 D23 0.01502 -0.01502 0.000001000.00000 70 D24 -0.16950 0.16950 0.000001000.00000 71 D25 -0.16941 0.16941 0.000001000.00000 72 D26 0.01038 -0.01038 0.000001000.00000 73 D27 -0.16994 0.16994 0.000001000.00000 74 D28 0.01056 -0.01056 0.000001000.00000 75 D29 -0.16977 0.16977 0.000001000.00000 76 D30 0.05549 -0.05549 0.000001000.00000 77 D31 0.05531 -0.05531 0.000001000.00000 78 D32 -0.00015 0.00015 0.000001000.00000 79 D33 -0.00896 0.00896 0.000001000.00000 80 D34 -0.00575 0.00575 0.000001000.00000 81 D35 0.00571 -0.00571 0.000001000.00000 82 D36 -0.00311 0.00311 0.000001000.00000 83 D37 0.00011 -0.00011 0.000001000.00000 84 D38 0.00903 -0.00903 0.000001000.00000 85 D39 0.00022 -0.00022 0.000001000.00000 86 D40 0.00343 -0.00343 0.000001000.00000 87 D41 -0.05807 0.05807 0.000001000.00000 88 D42 -0.05789 0.05789 0.000001000.00000 RFO step: Lambda0=1.051578775D-02 Lambda=-1.02581945D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.05026605 RMS(Int)= 0.00108278 Iteration 2 RMS(Cart)= 0.00139212 RMS(Int)= 0.00024406 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00024406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68822 -0.03829 0.00000 -0.02362 -0.02362 2.66460 R2 2.04123 -0.00498 0.00000 -0.00242 -0.00242 2.03882 R3 2.04140 -0.00447 0.00000 -0.00210 -0.00210 2.03930 R4 2.64902 -0.08421 0.00000 -0.01827 -0.01827 2.63075 R5 2.03490 -0.02349 0.00000 -0.00924 -0.00924 2.02566 R6 4.69752 0.10811 0.00000 0.05522 0.05518 4.75270 R7 2.03857 -0.00417 0.00000 -0.00119 -0.00119 2.03737 R8 2.03935 -0.00340 0.00000 -0.00100 -0.00100 2.03835 R9 2.64876 -0.08458 0.00000 -0.01841 -0.01840 2.63036 R10 2.03935 -0.00342 0.00000 -0.00101 -0.00101 2.03834 R11 2.03871 -0.00424 0.00000 -0.00122 -0.00122 2.03750 R12 2.68861 -0.03793 0.00000 -0.02354 -0.02354 2.66506 R13 2.03488 -0.02354 0.00000 -0.00924 -0.00924 2.02564 R14 2.04140 -0.00444 0.00000 -0.00209 -0.00209 2.03931 R15 2.04106 -0.00489 0.00000 -0.00238 -0.00238 2.03868 R16 4.35366 0.06566 0.00000 0.16549 0.16553 4.51919 A1 2.09378 -0.00704 0.00000 -0.00095 -0.00104 2.09273 A2 2.07630 -0.00901 0.00000 -0.00335 -0.00298 2.07332 A3 1.97446 0.01105 0.00000 0.00948 0.00927 1.98373 A4 2.17895 0.04398 0.00000 0.02038 0.02038 2.19932 A5 2.04838 -0.02095 0.00000 -0.00828 -0.00845 2.03993 A6 2.05569 -0.02345 0.00000 -0.01258 -0.01274 2.04295 A7 1.40264 0.03237 0.00000 0.04794 0.04755 1.45019 A8 2.11000 -0.00319 0.00000 -0.00579 -0.00653 2.10346 A9 2.09212 -0.00615 0.00000 -0.00798 -0.00741 2.08471 A10 1.79887 0.01187 0.00000 0.01312 0.01347 1.81234 A11 1.91838 -0.04652 0.00000 -0.03787 -0.03783 1.88055 A12 1.98998 0.00958 0.00000 0.00279 0.00265 1.99263 A13 1.39961 0.03244 0.00000 0.04812 0.04774 1.44735 A14 1.91888 -0.04641 0.00000 -0.03782 -0.03779 1.88109 A15 1.79859 0.01176 0.00000 0.01303 0.01339 1.81198 A16 2.09268 -0.00624 0.00000 -0.00798 -0.00741 2.08527 A17 2.11072 -0.00315 0.00000 -0.00580 -0.00655 2.10416 A18 1.99001 0.00960 0.00000 0.00280 0.00267 1.99267 A19 2.17898 0.04405 0.00000 0.02040 0.02038 2.19936 A20 2.05619 -0.02374 0.00000 -0.01276 -0.01292 2.04327 A21 2.04785 -0.02072 0.00000 -0.00811 -0.00827 2.03957 A22 2.07563 -0.00893 0.00000 -0.00329 -0.00293 2.07270 A23 2.09310 -0.00709 0.00000 -0.00098 -0.00106 2.09204 A24 1.97438 0.01102 0.00000 0.00948 0.00927 1.98365 A25 1.46695 0.04349 0.00000 0.02652 0.02618 1.49313 A26 1.82371 0.00977 0.00000 0.00232 0.00239 1.82610 A27 1.92345 -0.04621 0.00000 -0.03916 -0.03912 1.88434 A28 1.46944 0.04339 0.00000 0.02653 0.02619 1.49563 A29 1.92309 -0.04624 0.00000 -0.03921 -0.03916 1.88393 A30 1.82407 0.00988 0.00000 0.00237 0.00245 1.82652 D1 -2.62851 -0.02408 0.00000 -0.05612 -0.05627 -2.68477 D2 0.53329 0.00116 0.00000 -0.02732 -0.02733 0.50596 D3 -0.06539 -0.03002 0.00000 -0.04325 -0.04327 -0.10867 D4 3.09641 -0.00479 0.00000 -0.01445 -0.01434 3.08207 D5 -1.82001 0.06438 0.00000 0.06300 0.06312 -1.75689 D6 2.72593 0.03157 0.00000 0.01955 0.01977 2.74570 D7 0.05646 0.02847 0.00000 0.04561 0.04561 0.10206 D8 1.30130 0.03908 0.00000 0.03413 0.03418 1.33548 D9 -0.43594 0.00627 0.00000 -0.00932 -0.00917 -0.44511 D10 -3.10542 0.00317 0.00000 0.01674 0.01667 -3.08875 D11 0.00046 -0.00001 0.00000 -0.00005 -0.00005 0.00041 D12 2.06674 0.00372 0.00000 0.00682 0.00618 2.07293 D13 -2.08869 -0.00144 0.00000 -0.00131 -0.00194 -2.09062 D14 2.08937 0.00148 0.00000 0.00133 0.00196 2.09133 D15 -2.12753 0.00521 0.00000 0.00821 0.00820 -2.11934 D16 0.00022 0.00005 0.00000 0.00008 0.00008 0.00030 D17 -2.06618 -0.00369 0.00000 -0.00679 -0.00615 -2.07234 D18 0.00009 0.00004 0.00000 0.00008 0.00008 0.00018 D19 2.12785 -0.00513 0.00000 -0.00805 -0.00804 2.11981 D20 1.81845 -0.06411 0.00000 -0.06306 -0.06318 1.75527 D21 -1.30286 -0.03886 0.00000 -0.03422 -0.03428 -1.33715 D22 -0.05693 -0.02837 0.00000 -0.04583 -0.04583 -0.10276 D23 3.10495 -0.00312 0.00000 -0.01700 -0.01694 3.08801 D24 -2.72963 -0.03136 0.00000 -0.01955 -0.01976 -2.74939 D25 0.43224 -0.00611 0.00000 0.00929 0.00914 0.44139 D26 0.06318 0.03007 0.00000 0.04372 0.04374 0.10692 D27 2.62358 0.02419 0.00000 0.05658 0.05673 2.68030 D28 -3.09861 0.00489 0.00000 0.01496 0.01485 -3.08376 D29 -0.53821 -0.00099 0.00000 0.02782 0.02783 -0.51038 D30 1.85149 -0.05985 0.00000 -0.07383 -0.07392 1.77757 D31 -1.26989 -0.03462 0.00000 -0.04502 -0.04499 -1.31488 D32 0.00038 -0.00001 0.00000 0.00000 -0.00001 0.00037 D33 -2.07173 -0.00228 0.00000 -0.00277 -0.00246 -2.07419 D34 2.08516 0.00336 0.00000 0.00542 0.00553 2.09069 D35 -2.08450 -0.00334 0.00000 -0.00538 -0.00550 -2.09000 D36 2.12658 -0.00562 0.00000 -0.00816 -0.00795 2.11862 D37 0.00029 0.00003 0.00000 0.00003 0.00004 0.00032 D38 2.07233 0.00231 0.00000 0.00280 0.00248 2.07481 D39 0.00022 0.00003 0.00000 0.00003 0.00003 0.00025 D40 -2.12607 0.00568 0.00000 0.00822 0.00801 -2.11805 D41 -1.85460 0.05999 0.00000 0.07435 0.07444 -1.78017 D42 1.26680 0.03481 0.00000 0.04559 0.04554 1.31234 Item Value Threshold Converged? Maximum Force 0.108114 0.000450 NO RMS Force 0.030851 0.000300 NO Maximum Displacement 0.232678 0.001800 NO RMS Displacement 0.050496 0.001200 NO Predicted change in Energy=-6.970095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042093 -0.435853 0.063629 2 6 0 0.067351 0.077562 1.372314 3 6 0 1.247457 0.453141 2.008185 4 6 0 1.005691 -1.790093 3.119392 5 6 0 -0.140959 -1.863545 2.333732 6 6 0 -0.270492 -2.569329 1.119644 7 1 0 -0.958977 -0.306346 -0.490056 8 1 0 -0.837047 0.144636 1.943810 9 1 0 -0.991700 -1.297894 2.658223 10 1 0 0.547437 -3.192030 0.791299 11 1 0 -1.239153 -2.926467 0.806580 12 1 0 0.839113 -0.465093 -0.558613 13 1 0 1.228577 1.151204 2.829595 14 1 0 2.173090 0.447702 1.454416 15 1 0 1.867985 -2.382442 2.856632 16 1 0 0.936950 -1.551656 4.168645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410046 0.000000 3 C 2.496907 1.392135 0.000000 4 C 3.502785 2.724132 2.515021 0.000000 5 C 2.683551 2.176146 2.720425 1.391928 0.000000 6 C 2.391454 2.680300 3.496998 2.496967 1.410290 7 H 1.078895 2.160823 3.418534 4.369158 3.326830 8 H 2.122262 1.071934 2.108192 2.919051 2.160872 9 H 2.894268 2.160330 2.915903 2.108201 1.071921 10 H 2.910938 3.355338 3.906163 2.755983 2.148921 11 H 2.861483 3.324334 4.364496 3.417568 2.160561 12 H 1.079150 2.149086 2.756510 3.912939 3.358849 13 H 3.432772 2.150540 1.078130 2.963932 3.348167 14 H 2.760796 2.139598 1.078650 3.023688 3.386721 15 H 3.903649 3.390738 3.024144 1.078643 2.139752 16 H 4.365168 3.351122 2.963648 1.078197 2.150830 6 7 8 9 10 6 C 0.000000 7 H 2.861160 0.000000 8 H 2.892376 2.478296 0.000000 9 H 2.122243 3.300893 1.617157 0.000000 10 H 1.079155 3.498332 3.791889 3.072800 0.000000 11 H 1.078823 2.936801 3.299493 2.478319 1.806284 12 H 2.911284 1.806386 3.073012 3.793872 3.056717 13 H 4.360448 4.234375 2.462641 3.310148 4.845853 14 H 3.896876 3.762898 3.064682 3.809482 4.041054 15 H 2.761365 4.847908 3.812685 3.064867 2.581643 16 H 3.433654 5.181585 3.312758 2.462816 3.774786 11 12 13 14 15 11 H 0.000000 12 H 3.498757 0.000000 13 H 5.177807 3.774130 0.000000 14 H 4.842324 2.581661 1.810563 0.000000 15 H 3.762045 4.049530 3.591132 3.173171 0.000000 16 H 4.234266 4.851510 3.030438 3.590614 1.810638 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 -1.211629 1.239641 0.191222 2 6 0 -1.087996 -0.022407 -0.425363 3 6 0 -1.241462 -1.257075 0.199204 4 6 0 1.273401 -1.228978 0.198247 5 6 0 1.088019 0.001548 -0.425374 6 6 0 1.179677 1.266221 0.191974 7 1 0 -1.493486 2.099823 -0.395853 8 1 0 -0.808661 -0.030922 -1.460226 9 1 0 0.808398 -0.013149 -1.460078 10 1 0 1.511191 1.320532 1.217511 11 1 0 1.443132 2.132503 -0.394548 12 1 0 -1.545339 1.286806 1.216395 13 1 0 -1.489784 -2.134503 -0.375966 14 1 0 -1.569472 -1.294724 1.226082 15 1 0 1.603503 -1.259450 1.224686 16 1 0 1.540464 -2.100610 -0.377465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3330289 3.6665624 2.2939445 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 225.9765137587 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) = -231.504922449 A.U. after 13 cycles Convg = 0.6515D-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 0.007083915 -0.003969019 0.026377471 2 6 0.038278497 0.090709802 -0.040811417 3 6 -0.033003789 0.005006553 -0.035046028 4 6 -0.036162011 -0.024510501 -0.020380750 5 6 0.018454277 -0.092443600 0.049610707 6 6 0.009887378 0.021571516 0.013748673 7 1 -0.001343019 -0.010171042 0.008321559 8 1 0.002730751 0.021651141 -0.011616940 9 1 -0.001987828 -0.022420449 0.010252143 10 1 0.000379174 0.006445886 -0.000577955 11 1 0.001045026 0.012846170 -0.003136208 12 1 -0.000768928 -0.004377991 0.004802707 13 1 -0.002737974 -0.014829313 0.007417386 14 1 -0.001822246 -0.006442959 0.002325121 15 1 -0.000491163 0.005981409 -0.003846132 16 1 0.000457940 0.014952398 -0.007440337 ------------------------------------------------------------------- Cartesian Forces: Max 0.092443600 RMS 0.025498249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055424949 RMS 0.017968367 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 --- -0.14027 0.00706 0.01832 0.01925 0.02068 Eigenvalues --- 0.03280 0.03288 0.04173 0.05197 0.05311 Eigenvalues --- 0.05571 0.05590 0.05931 0.07128 0.07310 Eigenvalues --- 0.07781 0.07902 0.07950 0.08280 0.08390 Eigenvalues --- 0.08476 0.10263 0.12231 0.15927 0.15981 Eigenvalues --- 0.16711 0.17656 0.33693 0.34507 0.36023 Eigenvalues --- 0.36024 0.36024 0.36024 0.36048 0.36048 Eigenvalues --- 0.36058 0.36059 0.36356 0.39087 0.40957 Eigenvalues --- 0.41474 0.554881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.06672 -0.00431 -0.00352 0.06476 -0.00052 R6 R7 R8 R9 R10 1 -0.56834 0.00407 0.00333 0.06457 0.00336 R11 R12 R13 R14 R15 1 0.00411 -0.06689 -0.00047 -0.00350 -0.00427 R16 A1 A2 A3 A4 1 0.58022 0.03376 0.02784 0.02744 0.00138 A5 A6 A7 A8 A9 1 0.01226 -0.01370 0.11311 -0.02867 -0.02483 A10 A11 A12 A13 A14 1 0.04338 0.00512 -0.02419 0.11404 0.00490 A15 A16 A17 A18 A19 1 0.04322 -0.02466 -0.02871 -0.02412 0.00119 A20 A21 A22 A23 A24 1 -0.01361 0.01236 0.02799 0.03366 0.02750 A25 A26 A27 A28 A29 1 -0.10988 -0.04382 -0.01006 -0.10895 -0.01030 A30 D1 D2 D3 D4 1 -0.04395 -0.16964 -0.16779 0.01133 0.01318 D5 D6 D7 D8 D9 1 -0.05325 -0.16882 0.01415 -0.05446 -0.17003 D10 D11 D12 D13 D14 1 0.01294 -0.00012 0.00809 0.00532 -0.00532 D15 D16 D17 D18 D19 1 0.00289 0.00012 -0.00799 0.00021 -0.00256 D20 D21 D22 D23 D24 1 0.05069 0.05190 -0.01705 -0.01584 0.16678 D25 D26 D27 D28 D29 1 0.16799 -0.00841 0.17171 -0.01026 0.16985 D30 D31 D32 D33 D34 1 -0.05821 -0.05636 0.00011 0.00729 0.00409 D35 D36 D37 D38 D39 1 -0.00408 0.00309 -0.00010 -0.00738 -0.00021 D40 D41 D42 1 -0.00341 0.06080 0.05895 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06672 -0.06672 -0.01907 -0.14027 2 R2 0.00431 -0.00431 -0.00002 0.00706 3 R3 0.00352 -0.00352 0.00001 0.01832 4 R4 -0.06476 0.06476 -0.00004 0.01925 5 R5 0.00052 -0.00052 0.00292 0.02068 6 R6 0.56834 -0.56834 -0.00367 0.03280 7 R7 -0.00407 0.00407 -0.01633 0.03288 8 R8 -0.00333 0.00333 0.00006 0.04173 9 R9 -0.06457 0.06457 0.01239 0.05197 10 R10 -0.00336 0.00336 -0.00080 0.05311 11 R11 -0.00411 0.00411 0.00157 0.05571 12 R12 0.06689 -0.06689 -0.00433 0.05590 13 R13 0.00047 -0.00047 0.00191 0.05931 14 R14 0.00350 -0.00350 0.00341 0.07128 15 R15 0.00427 -0.00427 0.00001 0.07310 16 R16 -0.58022 0.58022 -0.00151 0.07781 17 A1 -0.03376 0.03376 -0.00611 0.07902 18 A2 -0.02784 0.02784 0.00045 0.07950 19 A3 -0.02744 0.02744 0.00583 0.08280 20 A4 -0.00138 0.00138 0.00013 0.08390 21 A5 -0.01226 0.01226 0.00597 0.08476 22 A6 0.01370 -0.01370 0.00000 0.10263 23 A7 -0.11311 0.11311 -0.00001 0.12231 24 A8 0.02867 -0.02867 0.00417 0.15927 25 A9 0.02483 -0.02483 0.00015 0.15981 26 A10 -0.04338 0.04338 -0.02406 0.16711 27 A11 -0.00512 0.00512 -0.00012 0.17656 28 A12 0.02419 -0.02419 0.00814 0.33693 29 A13 -0.11404 0.11404 0.01204 0.34507 30 A14 -0.00490 0.00490 -0.00234 0.36023 31 A15 -0.04322 0.04322 -0.00082 0.36024 32 A16 0.02466 -0.02466 -0.00020 0.36024 33 A17 0.02871 -0.02871 -0.00174 0.36024 34 A18 0.02412 -0.02412 -0.00050 0.36048 35 A19 -0.00119 0.00119 -0.00294 0.36048 36 A20 0.01361 -0.01361 -0.00040 0.36058 37 A21 -0.01236 0.01236 -0.00250 0.36059 38 A22 -0.02799 0.02799 -0.00002 0.36356 39 A23 -0.03366 0.03366 0.00002 0.39087 40 A24 -0.02750 0.02750 -0.00987 0.40957 41 A25 0.10988 -0.10988 -0.00035 0.41474 42 A26 0.04382 -0.04382 -0.07412 0.55488 43 A27 0.01006 -0.01006 0.000001000.00000 44 A28 0.10895 -0.10895 0.000001000.00000 45 A29 0.01030 -0.01030 0.000001000.00000 46 A30 0.04395 -0.04395 0.000001000.00000 47 D1 0.16964 -0.16964 0.000001000.00000 48 D2 0.16779 -0.16779 0.000001000.00000 49 D3 -0.01133 0.01133 0.000001000.00000 50 D4 -0.01318 0.01318 0.000001000.00000 51 D5 0.05325 -0.05325 0.000001000.00000 52 D6 0.16882 -0.16882 0.000001000.00000 53 D7 -0.01415 0.01415 0.000001000.00000 54 D8 0.05446 -0.05446 0.000001000.00000 55 D9 0.17003 -0.17003 0.000001000.00000 56 D10 -0.01294 0.01294 0.000001000.00000 57 D11 0.00012 -0.00012 0.000001000.00000 58 D12 -0.00809 0.00809 0.000001000.00000 59 D13 -0.00532 0.00532 0.000001000.00000 60 D14 0.00532 -0.00532 0.000001000.00000 61 D15 -0.00289 0.00289 0.000001000.00000 62 D16 -0.00012 0.00012 0.000001000.00000 63 D17 0.00799 -0.00799 0.000001000.00000 64 D18 -0.00021 0.00021 0.000001000.00000 65 D19 0.00256 -0.00256 0.000001000.00000 66 D20 -0.05069 0.05069 0.000001000.00000 67 D21 -0.05190 0.05190 0.000001000.00000 68 D22 0.01705 -0.01705 0.000001000.00000 69 D23 0.01584 -0.01584 0.000001000.00000 70 D24 -0.16678 0.16678 0.000001000.00000 71 D25 -0.16799 0.16799 0.000001000.00000 72 D26 0.00841 -0.00841 0.000001000.00000 73 D27 -0.17171 0.17171 0.000001000.00000 74 D28 0.01026 -0.01026 0.000001000.00000 75 D29 -0.16985 0.16985 0.000001000.00000 76 D30 0.05821 -0.05821 0.000001000.00000 77 D31 0.05636 -0.05636 0.000001000.00000 78 D32 -0.00011 0.00011 0.000001000.00000 79 D33 -0.00729 0.00729 0.000001000.00000 80 D34 -0.00409 0.00409 0.000001000.00000 81 D35 0.00408 -0.00408 0.000001000.00000 82 D36 -0.00309 0.00309 0.000001000.00000 83 D37 0.00010 -0.00010 0.000001000.00000 84 D38 0.00738 -0.00738 0.000001000.00000 85 D39 0.00021 -0.00021 0.000001000.00000 86 D40 0.00341 -0.00341 0.000001000.00000 87 D41 -0.06080 0.06080 0.000001000.00000 88 D42 -0.05895 0.05895 0.000001000.00000 RFO step: Lambda0=2.546366630D-03 Lambda=-2.23665677D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.03567307 RMS(Int)= 0.00115736 Iteration 2 RMS(Cart)= 0.00122243 RMS(Int)= 0.00047123 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00047123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66460 -0.03269 0.00000 -0.02378 -0.02378 2.64082 R2 2.03882 -0.00435 0.00000 -0.00472 -0.00472 2.03410 R3 2.03930 -0.00328 0.00000 -0.00297 -0.00297 2.03633 R4 2.63075 -0.05451 0.00000 -0.02483 -0.02485 2.60591 R5 2.02566 -0.00714 0.00000 0.00873 0.00873 2.03439 R6 4.75270 0.05542 0.00000 -0.05233 -0.05214 4.70056 R7 2.03737 -0.00390 0.00000 -0.00337 -0.00337 2.03400 R8 2.03835 -0.00272 0.00000 -0.00171 -0.00171 2.03665 R9 2.63036 -0.05465 0.00000 -0.02471 -0.02472 2.60564 R10 2.03834 -0.00274 0.00000 -0.00172 -0.00172 2.03662 R11 2.03750 -0.00396 0.00000 -0.00342 -0.00342 2.03407 R12 2.66506 -0.03255 0.00000 -0.02391 -0.02389 2.64117 R13 2.02564 -0.00715 0.00000 0.00875 0.00875 2.03438 R14 2.03931 -0.00326 0.00000 -0.00295 -0.00295 2.03636 R15 2.03868 -0.00428 0.00000 -0.00465 -0.00465 2.03403 R16 4.51919 0.03147 0.00000 0.04073 0.04054 4.55973 A1 2.09273 -0.00366 0.00000 0.00586 0.00579 2.09852 A2 2.07332 -0.00380 0.00000 0.00511 0.00499 2.07831 A3 1.98373 0.00739 0.00000 0.01583 0.01467 1.99840 A4 2.19932 0.01495 0.00000 -0.02885 -0.02970 2.16962 A5 2.03993 -0.00783 0.00000 0.01321 0.01263 2.05257 A6 2.04295 -0.00784 0.00000 0.01284 0.01221 2.05517 A7 1.45019 0.01740 0.00000 0.03923 0.04048 1.49067 A8 2.10346 -0.00184 0.00000 0.00064 0.00070 2.10417 A9 2.08471 -0.00240 0.00000 0.00073 0.00097 2.08567 A10 1.81234 0.00420 0.00000 -0.02111 -0.02206 1.79028 A11 1.88055 -0.02762 0.00000 -0.03311 -0.03344 1.84712 A12 1.99263 0.00666 0.00000 0.00592 0.00540 1.99803 A13 1.44735 0.01756 0.00000 0.04004 0.04131 1.48866 A14 1.88109 -0.02759 0.00000 -0.03315 -0.03349 1.84760 A15 1.81198 0.00410 0.00000 -0.02112 -0.02207 1.78991 A16 2.08527 -0.00250 0.00000 0.00063 0.00087 2.08614 A17 2.10416 -0.00185 0.00000 0.00035 0.00041 2.10458 A18 1.99267 0.00669 0.00000 0.00590 0.00538 1.99805 A19 2.19936 0.01497 0.00000 -0.02885 -0.02971 2.16966 A20 2.04327 -0.00798 0.00000 0.01281 0.01219 2.05546 A21 2.03957 -0.00770 0.00000 0.01325 0.01268 2.05225 A22 2.07270 -0.00372 0.00000 0.00527 0.00513 2.07783 A23 2.09204 -0.00365 0.00000 0.00604 0.00596 2.09800 A24 1.98365 0.00735 0.00000 0.01584 0.01469 1.99834 A25 1.49313 0.02334 0.00000 0.02212 0.02332 1.51645 A26 1.82610 0.00278 0.00000 -0.04016 -0.04078 1.78532 A27 1.88434 -0.02714 0.00000 -0.03165 -0.03223 1.85211 A28 1.49563 0.02316 0.00000 0.02165 0.02286 1.51849 A29 1.88393 -0.02714 0.00000 -0.03156 -0.03214 1.85179 A30 1.82652 0.00289 0.00000 -0.04017 -0.04079 1.78572 D1 -2.68477 -0.01974 0.00000 -0.10599 -0.10580 -2.79057 D2 0.50596 -0.00144 0.00000 -0.03613 -0.03621 0.46976 D3 -0.10867 -0.01755 0.00000 -0.04915 -0.04907 -0.15773 D4 3.08207 0.00075 0.00000 0.02072 0.02052 3.10259 D5 -1.75689 0.03889 0.00000 0.06540 0.06476 -1.69213 D6 2.74570 0.02398 0.00000 0.06728 0.06682 2.81252 D7 0.10206 0.01667 0.00000 0.04907 0.04899 0.15105 D8 1.33548 0.02056 0.00000 -0.00456 -0.00491 1.33057 D9 -0.44511 0.00565 0.00000 -0.00268 -0.00286 -0.44797 D10 -3.08875 -0.00166 0.00000 -0.02089 -0.02069 -3.10943 D11 0.00041 0.00000 0.00000 -0.00009 -0.00008 0.00033 D12 2.07293 0.00166 0.00000 0.01135 0.01107 2.08400 D13 -2.09062 -0.00181 0.00000 -0.00900 -0.00886 -2.09949 D14 2.09133 0.00184 0.00000 0.00896 0.00883 2.10016 D15 -2.11934 0.00350 0.00000 0.02040 0.01998 -2.09936 D16 0.00030 0.00002 0.00000 0.00005 0.00005 0.00034 D17 -2.07234 -0.00163 0.00000 -0.01133 -0.01104 -2.08338 D18 0.00018 0.00003 0.00000 0.00011 0.00011 0.00029 D19 2.11981 -0.00345 0.00000 -0.02024 -0.01982 2.09999 D20 1.75527 -0.03871 0.00000 -0.06541 -0.06476 1.69050 D21 -1.33715 -0.02040 0.00000 0.00439 0.00475 -1.33240 D22 -0.10276 -0.01662 0.00000 -0.04946 -0.04938 -0.15214 D23 3.08801 0.00169 0.00000 0.02034 0.02013 3.10814 D24 -2.74939 -0.02381 0.00000 -0.06682 -0.06636 -2.81574 D25 0.44139 -0.00550 0.00000 0.00298 0.00315 0.44454 D26 0.10692 0.01758 0.00000 0.04999 0.04991 0.15683 D27 2.68030 0.01987 0.00000 0.10720 0.10700 2.78730 D28 -3.08376 -0.00070 0.00000 -0.01969 -0.01949 -3.10325 D29 -0.51038 0.00159 0.00000 0.03752 0.03760 -0.47278 D30 1.77757 -0.03610 0.00000 -0.07267 -0.07250 1.70507 D31 -1.31488 -0.01780 0.00000 -0.00280 -0.00291 -1.31779 D32 0.00037 0.00000 0.00000 -0.00003 -0.00003 0.00034 D33 -2.07419 -0.00116 0.00000 -0.00977 -0.00949 -2.08368 D34 2.09069 0.00238 0.00000 0.00929 0.00895 2.09964 D35 -2.09000 -0.00236 0.00000 -0.00936 -0.00902 -2.09902 D36 2.11862 -0.00352 0.00000 -0.01911 -0.01847 2.10015 D37 0.00032 0.00002 0.00000 -0.00004 -0.00004 0.00028 D38 2.07481 0.00119 0.00000 0.00976 0.00947 2.08428 D39 0.00025 0.00003 0.00000 0.00002 0.00002 0.00027 D40 -2.11805 0.00357 0.00000 0.01908 0.01845 -2.09960 D41 -1.78017 0.03623 0.00000 0.07363 0.07346 -1.70671 D42 1.31234 0.01795 0.00000 0.00395 0.00406 1.31640 Item Value Threshold Converged? Maximum Force 0.055425 0.000450 NO RMS Force 0.017968 0.000300 NO Maximum Displacement 0.112885 0.001800 NO RMS Displacement 0.036209 0.001200 NO Predicted change in Energy=-2.482333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031564 -0.418587 0.077057 2 6 0 0.052082 0.123433 1.362406 3 6 0 1.234916 0.434989 1.999149 4 6 0 0.995775 -1.783790 3.097847 5 6 0 -0.165028 -1.896120 2.362230 6 6 0 -0.262484 -2.571250 1.142346 7 1 0 -0.946283 -0.341816 -0.485110 8 1 0 -0.859159 0.204372 1.929902 9 1 0 -1.025401 -1.341151 2.694988 10 1 0 0.571874 -3.163241 0.803809 11 1 0 -1.220856 -2.903829 0.782520 12 1 0 0.859780 -0.477145 -0.525649 13 1 0 1.244066 1.111322 2.836414 14 1 0 2.160845 0.392518 1.449248 15 1 0 1.865131 -2.351103 2.808212 16 1 0 0.959539 -1.525104 4.142057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397464 0.000000 3 C 2.454995 1.378987 0.000000 4 C 3.470501 2.745872 2.487429 0.000000 5 C 2.724505 2.263930 2.743308 1.378845 0.000000 6 C 2.412908 2.721892 3.466091 2.455054 1.397647 7 H 1.076400 2.150931 3.395968 4.323015 3.336699 8 H 2.122740 1.076551 2.107873 2.959335 2.254061 9 H 2.948287 2.254274 2.957684 2.107932 1.076550 10 H 2.902659 3.374084 3.849119 2.710200 2.139462 11 H 2.844032 3.334810 4.319573 3.395391 2.150753 12 H 1.077580 2.139585 2.710594 3.854289 3.376917 13 H 3.403220 2.137627 1.076347 2.917477 3.354863 14 H 2.710619 2.127635 1.077747 2.968431 3.388375 15 H 3.845942 3.391287 2.968848 1.077734 2.127782 16 H 4.327920 3.356727 2.917165 1.076386 2.137777 6 7 8 9 10 6 C 0.000000 7 H 2.843689 0.000000 8 H 2.946243 2.477539 0.000000 9 H 2.122707 3.334359 1.732522 0.000000 10 H 1.077596 3.453483 3.828415 3.073737 0.000000 11 H 1.076365 2.871617 3.332901 2.477439 1.811527 12 H 2.902923 1.811580 3.073914 3.830524 3.010890 13 H 4.324454 4.235772 2.463306 3.344414 4.780713 14 H 3.840655 3.732992 3.063796 3.835315 3.947764 15 H 2.711147 4.773599 3.837138 3.063984 2.519863 16 H 3.403825 5.142276 3.345501 2.463298 3.738673 11 12 13 14 15 11 H 0.000000 12 H 3.453860 0.000000 13 H 5.139627 3.738232 0.000000 14 H 4.769311 2.519782 1.811461 0.000000 15 H 3.732593 3.954374 3.517798 3.075985 0.000000 16 H 4.235741 4.784940 2.955740 3.517333 1.811494 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 1.216178 1.223479 -0.196108 2 6 0 1.131874 -0.016696 0.442455 3 6 0 1.234025 -1.231443 -0.202184 4 6 0 -1.253349 -1.214918 -0.201585 5 6 0 -1.132007 -0.001767 0.442430 6 6 0 -1.196677 1.239477 -0.196746 7 1 0 1.451050 2.109145 0.368753 8 1 0 0.866001 -0.023573 1.485636 9 1 0 -0.866483 -0.012054 1.485671 10 1 0 -1.494968 1.280323 -1.231428 11 1 0 -1.420503 2.128237 0.367673 12 1 0 1.515858 1.260631 -1.230511 13 1 0 1.462563 -2.126570 0.350122 14 1 0 1.527625 -1.259110 -1.238800 15 1 0 -1.548294 -1.238968 -1.237896 16 1 0 -1.493111 -2.106849 0.351207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4136241 3.6116530 2.3076045 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 226.3449367464 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) = -231.530841861 A.U. after 14 cycles Convg = 0.5018D-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 0.001459812 -0.003311560 0.021867926 2 6 0.024898243 0.063942722 -0.037609841 3 6 -0.019123061 0.003882431 -0.017537120 4 6 -0.020905535 -0.012545487 -0.009361234 5 6 0.010189422 -0.071807336 0.029348665 6 6 0.003851160 0.018647786 0.011026359 7 1 -0.001323451 -0.008618432 0.006118647 8 1 0.004174231 0.016755964 -0.010499788 9 1 0.000367879 -0.018864391 0.007163245 10 1 0.000194899 0.005034605 -0.000685429 11 1 0.000653002 0.010191740 -0.003238188 12 1 -0.000715381 -0.003567780 0.003592667 13 1 -0.002117493 -0.012021135 0.006474121 14 1 -0.001614026 -0.005278105 0.002110291 15 1 -0.000500170 0.005091890 -0.003048784 16 1 0.000510470 0.012467088 -0.005721537 ------------------------------------------------------------------- Cartesian Forces: Max 0.071807336 RMS 0.018334910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036319515 RMS 0.013117291 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 1 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- -0.13399 0.00679 0.00844 0.01841 0.01947 Eigenvalues --- 0.02343 0.03382 0.04281 0.05291 0.05543 Eigenvalues --- 0.05708 0.05741 0.05982 0.07359 0.07586 Eigenvalues --- 0.07826 0.07849 0.07917 0.08186 0.08224 Eigenvalues --- 0.08329 0.10183 0.12322 0.15818 0.15880 Eigenvalues --- 0.16001 0.17541 0.33783 0.34291 0.36019 Eigenvalues --- 0.36024 0.36024 0.36024 0.36048 0.36051 Eigenvalues --- 0.36058 0.36062 0.36356 0.39182 0.40383 Eigenvalues --- 0.41391 0.545041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.06671 -0.00438 -0.00355 0.06426 -0.00005 R6 R7 R8 R9 R10 1 -0.56989 0.00401 0.00331 0.06415 0.00333 R11 R12 R13 R14 R15 1 0.00404 -0.06682 0.00000 -0.00353 -0.00434 R16 A1 A2 A3 A4 1 0.57605 0.03080 0.02540 0.02452 -0.00014 A5 A6 A7 A8 A9 1 0.01280 -0.01294 0.11267 -0.02866 -0.02340 A10 A11 A12 A13 A14 1 0.04125 0.00651 -0.02255 0.11375 0.00626 A15 A16 A17 A18 A19 1 0.04106 -0.02330 -0.02878 -0.02250 -0.00035 A20 A21 A22 A23 A24 1 -0.01284 0.01292 0.02552 0.03068 0.02458 A25 A26 A27 A28 A29 1 -0.10961 -0.04319 -0.01107 -0.10857 -0.01132 A30 D1 D2 D3 D4 1 -0.04338 -0.17286 -0.16926 0.01088 0.01448 D5 D6 D7 D8 D9 1 -0.05556 -0.16836 0.01385 -0.05756 -0.17036 D10 D11 D12 D13 D14 1 0.01186 -0.00010 0.00786 0.00411 -0.00411 D15 D16 D17 D18 D19 1 0.00385 0.00010 -0.00773 0.00022 -0.00353 D20 D21 D22 D23 D24 1 0.05305 0.05502 -0.01675 -0.01478 0.16636 D25 D26 D27 D28 D29 1 0.16833 -0.00796 0.17491 -0.01153 0.17135 D30 D31 D32 D33 D34 1 -0.06090 -0.05730 0.00009 0.00733 0.00454 D35 D36 D37 D38 D39 1 -0.00454 0.00270 -0.00009 -0.00745 -0.00022 D40 D41 D42 1 -0.00301 0.06345 0.05988 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06671 -0.06671 -0.01059 -0.13399 2 R2 0.00438 -0.00438 -0.00006 0.00679 3 R3 0.00355 -0.00355 -0.02065 0.00844 4 R4 -0.06426 0.06426 -0.00010 0.01841 5 R5 0.00005 -0.00005 0.00012 0.01947 6 R6 0.56989 -0.56989 0.00712 0.02343 7 R7 -0.00401 0.00401 0.00004 0.03382 8 R8 -0.00331 0.00331 0.00004 0.04281 9 R9 -0.06415 0.06415 0.00938 0.05291 10 R10 -0.00333 0.00333 -0.00017 0.05543 11 R11 -0.00404 0.00404 0.00024 0.05708 12 R12 0.06682 -0.06682 -0.00232 0.05741 13 R13 0.00000 0.00000 -0.00051 0.05982 14 R14 0.00353 -0.00353 -0.00007 0.07359 15 R15 0.00434 -0.00434 0.00128 0.07586 16 R16 -0.57605 0.57605 0.00674 0.07826 17 A1 -0.03080 0.03080 0.00006 0.07849 18 A2 -0.02540 0.02540 0.00064 0.07917 19 A3 -0.02452 0.02452 -0.00100 0.08186 20 A4 0.00014 -0.00014 0.00001 0.08224 21 A5 -0.01280 0.01280 -0.00232 0.08329 22 A6 0.01294 -0.01294 0.00001 0.10183 23 A7 -0.11267 0.11267 -0.00001 0.12322 24 A8 0.02866 -0.02866 0.00927 0.15818 25 A9 0.02340 -0.02340 0.00044 0.15880 26 A10 -0.04125 0.04125 0.01577 0.16001 27 A11 -0.00651 0.00651 -0.00001 0.17541 28 A12 0.02255 -0.02255 0.01042 0.33783 29 A13 -0.11375 0.11375 0.00317 0.34291 30 A14 -0.00626 0.00626 -0.00213 0.36019 31 A15 -0.04106 0.04106 -0.00015 0.36024 32 A16 0.02330 -0.02330 -0.00004 0.36024 33 A17 0.02878 -0.02878 -0.00009 0.36024 34 A18 0.02250 -0.02250 -0.00023 0.36048 35 A19 0.00035 -0.00035 -0.00137 0.36051 36 A20 0.01284 -0.01284 -0.00021 0.36058 37 A21 -0.01292 0.01292 -0.00197 0.36062 38 A22 -0.02552 0.02552 0.00000 0.36356 39 A23 -0.03068 0.03068 0.00000 0.39182 40 A24 -0.02458 0.02458 -0.00086 0.40383 41 A25 0.10961 -0.10961 -0.00015 0.41391 42 A26 0.04319 -0.04319 -0.05165 0.54504 43 A27 0.01107 -0.01107 0.000001000.00000 44 A28 0.10857 -0.10857 0.000001000.00000 45 A29 0.01132 -0.01132 0.000001000.00000 46 A30 0.04338 -0.04338 0.000001000.00000 47 D1 0.17286 -0.17286 0.000001000.00000 48 D2 0.16926 -0.16926 0.000001000.00000 49 D3 -0.01088 0.01088 0.000001000.00000 50 D4 -0.01448 0.01448 0.000001000.00000 51 D5 0.05556 -0.05556 0.000001000.00000 52 D6 0.16836 -0.16836 0.000001000.00000 53 D7 -0.01385 0.01385 0.000001000.00000 54 D8 0.05756 -0.05756 0.000001000.00000 55 D9 0.17036 -0.17036 0.000001000.00000 56 D10 -0.01186 0.01186 0.000001000.00000 57 D11 0.00010 -0.00010 0.000001000.00000 58 D12 -0.00786 0.00786 0.000001000.00000 59 D13 -0.00411 0.00411 0.000001000.00000 60 D14 0.00411 -0.00411 0.000001000.00000 61 D15 -0.00385 0.00385 0.000001000.00000 62 D16 -0.00010 0.00010 0.000001000.00000 63 D17 0.00773 -0.00773 0.000001000.00000 64 D18 -0.00022 0.00022 0.000001000.00000 65 D19 0.00353 -0.00353 0.000001000.00000 66 D20 -0.05305 0.05305 0.000001000.00000 67 D21 -0.05502 0.05502 0.000001000.00000 68 D22 0.01675 -0.01675 0.000001000.00000 69 D23 0.01478 -0.01478 0.000001000.00000 70 D24 -0.16636 0.16636 0.000001000.00000 71 D25 -0.16833 0.16833 0.000001000.00000 72 D26 0.00796 -0.00796 0.000001000.00000 73 D27 -0.17491 0.17491 0.000001000.00000 74 D28 0.01153 -0.01153 0.000001000.00000 75 D29 -0.17135 0.17135 0.000001000.00000 76 D30 0.06090 -0.06090 0.000001000.00000 77 D31 0.05730 -0.05730 0.000001000.00000 78 D32 -0.00009 0.00009 0.000001000.00000 79 D33 -0.00733 0.00733 0.000001000.00000 80 D34 -0.00454 0.00454 0.000001000.00000 81 D35 0.00454 -0.00454 0.000001000.00000 82 D36 -0.00270 0.00270 0.000001000.00000 83 D37 0.00009 -0.00009 0.000001000.00000 84 D38 0.00745 -0.00745 0.000001000.00000 85 D39 0.00022 -0.00022 0.000001000.00000 86 D40 0.00301 -0.00301 0.000001000.00000 87 D41 -0.06345 0.06345 0.000001000.00000 88 D42 -0.05988 0.05988 0.000001000.00000 RFO step: Lambda0=8.325230874D-04 Lambda=-2.32039190D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.04077439 RMS(Int)= 0.00125918 Iteration 2 RMS(Cart)= 0.00143067 RMS(Int)= 0.00043001 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00043001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64082 -0.02413 0.00000 0.00334 0.00334 2.64416 R2 2.03410 -0.00269 0.00000 -0.00178 -0.00178 2.03232 R3 2.03633 -0.00241 0.00000 -0.00232 -0.00232 2.03401 R4 2.60591 -0.02972 0.00000 -0.00486 -0.00487 2.60104 R5 2.03439 -0.00781 0.00000 -0.00075 -0.00075 2.03364 R6 4.70056 0.03632 0.00000 -0.08130 -0.08121 4.61935 R7 2.03400 -0.00254 0.00000 -0.00092 -0.00092 2.03308 R8 2.03665 -0.00226 0.00000 -0.00147 -0.00147 2.03518 R9 2.60564 -0.02979 0.00000 -0.00464 -0.00464 2.60100 R10 2.03662 -0.00226 0.00000 -0.00146 -0.00146 2.03516 R11 2.03407 -0.00257 0.00000 -0.00093 -0.00093 2.03315 R12 2.64117 -0.02407 0.00000 0.00314 0.00314 2.64431 R13 2.03438 -0.00780 0.00000 -0.00075 -0.00075 2.03364 R14 2.03636 -0.00240 0.00000 -0.00232 -0.00232 2.03404 R15 2.03403 -0.00265 0.00000 -0.00177 -0.00177 2.03227 R16 4.55973 0.02167 0.00000 -0.05822 -0.05831 4.50142 A1 2.09852 -0.00205 0.00000 0.00718 0.00734 2.10586 A2 2.07831 -0.00255 0.00000 -0.00117 -0.00104 2.07727 A3 1.99840 0.00509 0.00000 0.01006 0.00914 2.00754 A4 2.16962 0.01072 0.00000 -0.02539 -0.02588 2.14375 A5 2.05257 -0.00642 0.00000 0.01027 0.00988 2.06245 A6 2.05517 -0.00571 0.00000 0.00971 0.00931 2.06448 A7 1.49067 0.01494 0.00000 0.03760 0.03878 1.52946 A8 2.10417 -0.00113 0.00000 0.00574 0.00573 2.10990 A9 2.08567 -0.00182 0.00000 0.00062 0.00090 2.08657 A10 1.79028 0.00228 0.00000 -0.01773 -0.01865 1.77163 A11 1.84712 -0.02247 0.00000 -0.03840 -0.03879 1.80833 A12 1.99803 0.00501 0.00000 0.00237 0.00178 1.99981 A13 1.48866 0.01510 0.00000 0.03835 0.03955 1.52821 A14 1.84760 -0.02247 0.00000 -0.03844 -0.03884 1.80877 A15 1.78991 0.00220 0.00000 -0.01775 -0.01868 1.77123 A16 2.08614 -0.00190 0.00000 0.00043 0.00072 2.08685 A17 2.10458 -0.00113 0.00000 0.00557 0.00557 2.11014 A18 1.99805 0.00504 0.00000 0.00237 0.00177 1.99982 A19 2.16966 0.01073 0.00000 -0.02537 -0.02587 2.14378 A20 2.05546 -0.00581 0.00000 0.00969 0.00930 2.06476 A21 2.05225 -0.00632 0.00000 0.01030 0.00992 2.06218 A22 2.07783 -0.00248 0.00000 -0.00094 -0.00083 2.07700 A23 2.09800 -0.00205 0.00000 0.00724 0.00740 2.10540 A24 1.99834 0.00506 0.00000 0.01004 0.00912 2.00746 A25 1.51645 0.01808 0.00000 0.03345 0.03456 1.55101 A26 1.78532 0.00208 0.00000 -0.03291 -0.03367 1.75164 A27 1.85211 -0.02198 0.00000 -0.03365 -0.03408 1.81803 A28 1.51849 0.01791 0.00000 0.03303 0.03415 1.55264 A29 1.85179 -0.02198 0.00000 -0.03356 -0.03399 1.81780 A30 1.78572 0.00216 0.00000 -0.03296 -0.03372 1.75200 D1 -2.79057 -0.01638 0.00000 -0.09090 -0.09057 -2.88114 D2 0.46976 -0.00165 0.00000 -0.03695 -0.03689 0.43286 D3 -0.15773 -0.01386 0.00000 -0.05288 -0.05280 -0.21054 D4 3.10259 0.00087 0.00000 0.00108 0.00088 3.10347 D5 -1.69213 0.03076 0.00000 0.07125 0.07080 -1.62133 D6 2.81252 0.01940 0.00000 0.06956 0.06911 2.88163 D7 0.15105 0.01319 0.00000 0.04833 0.04828 0.19933 D8 1.33057 0.01596 0.00000 0.01725 0.01710 1.34766 D9 -0.44797 0.00460 0.00000 0.01556 0.01540 -0.43256 D10 -3.10943 -0.00160 0.00000 -0.00567 -0.00543 -3.11486 D11 0.00033 0.00001 0.00000 0.00004 0.00005 0.00038 D12 2.08400 0.00078 0.00000 0.00870 0.00834 2.09234 D13 -2.09949 -0.00208 0.00000 -0.01309 -0.01297 -2.11246 D14 2.10016 0.00210 0.00000 0.01321 0.01310 2.11326 D15 -2.09936 0.00287 0.00000 0.02187 0.02139 -2.07797 D16 0.00034 0.00001 0.00000 0.00008 0.00007 0.00042 D17 -2.08338 -0.00076 0.00000 -0.00854 -0.00818 -2.09156 D18 0.00029 0.00002 0.00000 0.00011 0.00011 0.00040 D19 2.09999 -0.00284 0.00000 -0.02168 -0.02120 2.07878 D20 1.69050 -0.03063 0.00000 -0.07128 -0.07083 1.61967 D21 -1.33240 -0.01584 0.00000 -0.01742 -0.01727 -1.34967 D22 -0.15214 -0.01315 0.00000 -0.04872 -0.04866 -0.20081 D23 3.10814 0.00164 0.00000 0.00514 0.00490 3.11304 D24 -2.81574 -0.01926 0.00000 -0.06919 -0.06874 -2.88448 D25 0.44454 -0.00447 0.00000 -0.01533 -0.01517 0.42936 D26 0.15683 0.01389 0.00000 0.05348 0.05340 0.21023 D27 2.78730 0.01649 0.00000 0.09188 0.09155 2.87886 D28 -3.10325 -0.00085 0.00000 -0.00032 -0.00012 -3.10337 D29 -0.47278 0.00176 0.00000 0.03808 0.03803 -0.43475 D30 1.70507 -0.02921 0.00000 -0.07281 -0.07252 1.63254 D31 -1.31779 -0.01448 0.00000 -0.01886 -0.01885 -1.33664 D32 0.00034 0.00001 0.00000 0.00006 0.00006 0.00039 D33 -2.08368 -0.00055 0.00000 -0.00548 -0.00518 -2.08886 D34 2.09964 0.00203 0.00000 0.01262 0.01225 2.11189 D35 -2.09902 -0.00201 0.00000 -0.01256 -0.01219 -2.11121 D36 2.10015 -0.00257 0.00000 -0.01810 -0.01743 2.08272 D37 0.00028 0.00001 0.00000 0.00000 0.00000 0.00028 D38 2.08428 0.00057 0.00000 0.00553 0.00522 2.08950 D39 0.00027 0.00002 0.00000 -0.00001 -0.00001 0.00025 D40 -2.09960 0.00260 0.00000 0.01809 0.01741 -2.08219 D41 -1.70671 0.02932 0.00000 0.07352 0.07323 -1.63348 D42 1.31640 0.01459 0.00000 0.01972 0.01970 1.33610 Item Value Threshold Converged? Maximum Force 0.036320 0.000450 NO RMS Force 0.013117 0.000300 NO Maximum Displacement 0.132880 0.001800 NO RMS Displacement 0.041142 0.001200 NO Predicted change in Energy=-1.822002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029856 -0.429253 0.091286 2 6 0 0.036240 0.159738 1.358791 3 6 0 1.226083 0.413822 2.002392 4 6 0 0.990937 -1.766716 3.081897 5 6 0 -0.187455 -1.917990 2.386945 6 6 0 -0.258095 -2.554453 1.142760 7 1 0 -0.939757 -0.397950 -0.481171 8 1 0 -0.878495 0.274690 1.913907 9 1 0 -1.058344 -1.392771 2.738801 10 1 0 0.592764 -3.113596 0.793528 11 1 0 -1.204874 -2.868756 0.741052 12 1 0 0.871256 -0.518662 -0.490558 13 1 0 1.264445 1.071397 2.853036 14 1 0 2.152306 0.329222 1.459422 15 1 0 1.868465 -2.303657 2.763331 16 1 0 0.987611 -1.491566 4.122009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399230 0.000000 3 C 2.437311 1.376411 0.000000 4 C 3.431411 2.755316 2.444457 0.000000 5 C 2.740661 2.328968 2.753783 1.376390 0.000000 6 C 2.382051 2.738637 3.428179 2.437388 1.399311 7 H 1.075457 2.156164 3.393807 4.277447 3.332052 8 H 2.130181 1.076155 2.111027 3.004383 2.347157 9 H 2.999249 2.347941 3.004111 2.111185 1.076153 10 H 2.843677 3.368078 3.782211 2.685006 2.139437 11 H 2.784607 3.330726 4.275026 3.393469 2.155936 12 H 1.076354 2.139525 2.685187 3.786079 3.370312 13 H 3.399181 2.138312 1.075858 2.860432 3.355845 14 H 2.684942 2.125226 1.076970 2.893814 3.374129 15 H 3.775823 3.376107 2.894197 1.076961 2.125374 16 H 4.290743 3.356677 2.860095 1.075896 2.138473 6 7 8 9 10 6 C 0.000000 7 H 2.784299 0.000000 8 H 2.997268 2.488493 0.000000 9 H 2.130083 3.372233 1.869016 0.000000 10 H 1.076366 3.368711 3.860094 3.077578 0.000000 11 H 1.075428 2.769296 3.370958 2.488173 1.814994 12 H 2.843871 1.815055 3.077740 3.862147 2.908627 13 H 4.288352 4.258453 2.471619 3.388292 4.712419 14 H 3.771722 3.722302 3.065173 3.861392 3.837783 15 H 2.685406 4.695171 3.862018 3.065375 2.482647 16 H 3.399623 5.108817 3.387879 2.471630 3.723663 11 12 13 14 15 11 H 0.000000 12 H 3.368993 0.000000 13 H 5.107134 3.723239 0.000000 14 H 4.691884 2.482422 1.811431 0.000000 15 H 3.722145 3.842971 3.429852 2.951745 0.000000 16 H 4.258464 4.715490 2.873275 3.429454 1.811464 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 1.198310 1.217295 -0.200082 2 6 0 1.164313 -0.016188 0.459624 3 6 0 1.215113 -1.219951 -0.205868 4 6 0 -1.229315 -1.207822 -0.205448 5 6 0 -1.164626 -0.004460 0.459522 6 6 0 -1.183712 1.229135 -0.200744 7 1 0 1.396105 2.124301 0.342895 8 1 0 0.933853 -0.023944 1.510783 9 1 0 -0.935137 -0.014176 1.510876 10 1 0 -1.446448 1.258600 -1.244135 11 1 0 -1.373155 2.138137 0.341818 12 1 0 1.462144 1.244404 -1.243247 13 1 0 1.425285 -2.133997 0.321217 14 1 0 1.468261 -1.237993 -1.252508 15 1 0 -1.483449 -1.223759 -1.251874 16 1 0 -1.447954 -2.119625 0.322155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4280418 3.6293499 2.3327508 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 226.6515668545 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) = -231.548766901 A.U. after 12 cycles Convg = 0.6435D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002377014 -0.004341532 0.024145106 2 6 0.024938993 0.047986505 -0.037842994 3 6 -0.016210077 0.004206845 -0.011013018 4 6 -0.017622999 -0.008190381 -0.004874515 5 6 0.013024862 -0.062519409 0.016738382 6 6 0.000428621 0.021723856 0.011224653 7 1 -0.000817182 -0.005771273 0.005067065 8 1 0.003123645 0.012217611 -0.008029756 9 1 0.000327593 -0.014027399 0.004984420 10 1 0.000087259 0.003847021 -0.000580065 11 1 0.000588771 0.007579984 -0.001584171 12 1 -0.000617539 -0.002745510 0.002696485 13 1 -0.002461653 -0.010078860 0.005151595 14 1 -0.001553472 -0.004584304 0.001690819 15 1 -0.000589345 0.004353028 -0.002752769 16 1 -0.000270463 0.010343817 -0.005021237 ------------------------------------------------------------------- Cartesian Forces: Max 0.062519409 RMS 0.015571839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027170409 RMS 0.010763730 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 --- -0.18057 0.00665 0.01440 0.01825 0.01973 Eigenvalues --- 0.02264 0.03506 0.04396 0.05639 0.05709 Eigenvalues --- 0.05881 0.05891 0.06369 0.07417 0.07609 Eigenvalues --- 0.07753 0.07818 0.08033 0.08087 0.08311 Eigenvalues --- 0.08661 0.09982 0.12602 0.15737 0.15758 Eigenvalues --- 0.16061 0.17550 0.33899 0.36020 0.36024 Eigenvalues --- 0.36024 0.36024 0.36046 0.36050 0.36058 Eigenvalues --- 0.36061 0.36356 0.38044 0.39184 0.40460 Eigenvalues --- 0.41302 0.544381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.20630 -0.00105 0.00077 0.17826 -0.00361 R6 R7 R8 R9 R10 1 -0.53112 0.00060 -0.00092 0.17800 -0.00096 R11 R12 R13 R14 R15 1 0.00058 -0.20628 -0.00322 0.00075 -0.00109 R16 A1 A2 A3 A4 1 0.59677 0.02431 0.02981 0.00490 0.01182 A5 A6 A7 A8 A9 1 -0.01175 -0.00033 0.10926 -0.02059 -0.03121 A10 A11 A12 A13 A14 1 0.00212 0.01066 -0.00341 0.11007 0.00985 A15 A16 A17 A18 A19 1 0.00189 -0.03105 -0.02060 -0.00330 0.01127 A20 A21 A22 A23 A24 1 -0.00013 -0.01153 0.02998 0.02424 0.00503 A25 A26 A27 A28 A29 1 -0.11021 -0.00124 -0.01593 -0.10943 -0.01659 A30 D1 D2 D3 D4 1 -0.00137 -0.12331 -0.12137 0.01913 0.02108 D5 D6 D7 D8 D9 1 -0.06155 -0.12815 0.01036 -0.06456 -0.13116 D10 D11 D12 D13 D14 1 0.00734 -0.00018 -0.00327 -0.00252 0.00216 D15 D16 D17 D18 D19 1 -0.00093 -0.00018 0.00318 0.00009 0.00084 D20 D21 D22 D23 D24 1 0.05991 0.06373 -0.01158 -0.00776 0.12676 D25 D26 D27 D28 D29 1 0.13058 -0.01779 0.12451 -0.02054 0.12175 D30 D31 D32 D33 D34 1 -0.05808 -0.05613 0.00018 0.00171 0.00260 D35 D36 D37 D38 D39 1 -0.00232 -0.00079 0.00010 -0.00157 -0.00003 D40 D41 D42 1 0.00086 0.05966 0.05691 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06629 -0.20630 -0.00682 -0.18057 2 R2 0.00436 -0.00105 0.00002 0.00665 3 R3 0.00356 0.00077 -0.03580 0.01440 4 R4 -0.06449 0.17826 -0.00015 0.01825 5 R5 0.00006 -0.00361 0.00009 0.01973 6 R6 0.57171 -0.53112 -0.00272 0.02264 7 R7 -0.00403 0.00060 0.00003 0.03506 8 R8 -0.00331 -0.00092 0.00007 0.04396 9 R9 -0.06445 0.17800 0.01295 0.05639 10 R10 -0.00333 -0.00096 -0.00024 0.05709 11 R11 -0.00407 0.00058 0.00353 0.05881 12 R12 0.06634 -0.20628 -0.01382 0.05891 13 R13 0.00001 -0.00322 -0.00008 0.06369 14 R14 0.00354 0.00075 -0.00007 0.07417 15 R15 0.00432 -0.00109 0.00387 0.07609 16 R16 -0.57328 0.59677 -0.00004 0.07753 17 A1 -0.02935 0.02431 0.01023 0.07818 18 A2 -0.02335 0.02981 -0.00013 0.08033 19 A3 -0.02213 0.00490 0.00030 0.08087 20 A4 0.00064 0.01182 -0.00371 0.08311 21 A5 -0.01302 -0.01175 0.00418 0.08661 22 A6 0.01282 -0.00033 0.00000 0.09982 23 A7 -0.11157 0.10926 -0.00003 0.12602 24 A8 0.02870 -0.02059 0.00192 0.15737 25 A9 0.02149 -0.03121 0.01095 0.15758 26 A10 -0.04010 0.00212 -0.02840 0.16061 27 A11 -0.00753 0.01066 0.00002 0.17550 28 A12 0.02083 -0.00341 0.01745 0.33899 29 A13 -0.11278 0.11007 -0.00326 0.36020 30 A14 -0.00726 0.00985 -0.00046 0.36024 31 A15 -0.03987 0.00189 -0.00007 0.36024 32 A16 0.02145 -0.03105 -0.00024 0.36024 33 A17 0.02887 -0.02060 -0.00064 0.36046 34 A18 0.02080 -0.00330 -0.00235 0.36050 35 A19 0.00090 0.01127 -0.00047 0.36058 36 A20 0.01270 -0.00013 -0.00311 0.36061 37 A21 -0.01315 -0.01153 -0.00003 0.36356 38 A22 -0.02342 0.02998 -0.00886 0.38044 39 A23 -0.02923 0.02424 -0.00011 0.39184 40 A24 -0.02218 0.00503 0.00108 0.40460 41 A25 0.10834 -0.11021 -0.00024 0.41302 42 A26 0.04254 -0.00124 -0.08364 0.54438 43 A27 0.01239 -0.01593 0.000001000.00000 44 A28 0.10721 -0.10943 0.000001000.00000 45 A29 0.01264 -0.01659 0.000001000.00000 46 A30 0.04278 -0.00137 0.000001000.00000 47 D1 0.17446 -0.12331 0.000001000.00000 48 D2 0.17022 -0.12137 0.000001000.00000 49 D3 -0.01028 0.01913 0.000001000.00000 50 D4 -0.01451 0.02108 0.000001000.00000 51 D5 0.05699 -0.06155 0.000001000.00000 52 D6 0.16866 -0.12815 0.000001000.00000 53 D7 -0.01361 0.01036 0.000001000.00000 54 D8 0.05882 -0.06456 0.000001000.00000 55 D9 0.17048 -0.13116 0.000001000.00000 56 D10 -0.01179 0.00734 0.000001000.00000 57 D11 0.00006 -0.00018 0.000001000.00000 58 D12 -0.00722 -0.00327 0.000001000.00000 59 D13 -0.00273 -0.00252 0.000001000.00000 60 D14 0.00271 0.00216 0.000001000.00000 61 D15 -0.00457 -0.00093 0.000001000.00000 62 D16 -0.00008 -0.00018 0.000001000.00000 63 D17 0.00705 0.00318 0.000001000.00000 64 D18 -0.00023 0.00009 0.000001000.00000 65 D19 0.00426 0.00084 0.000001000.00000 66 D20 -0.05452 0.05991 0.000001000.00000 67 D21 -0.05628 0.06373 0.000001000.00000 68 D22 0.01650 -0.01158 0.000001000.00000 69 D23 0.01474 -0.00776 0.000001000.00000 70 D24 -0.16669 0.12676 0.000001000.00000 71 D25 -0.16845 0.13058 0.000001000.00000 72 D26 0.00737 -0.01779 0.000001000.00000 73 D27 -0.17649 0.12451 0.000001000.00000 74 D28 0.01154 -0.02054 0.000001000.00000 75 D29 -0.17231 0.12175 0.000001000.00000 76 D30 0.06265 -0.05808 0.000001000.00000 77 D31 0.05842 -0.05613 0.000001000.00000 78 D32 -0.00006 0.00018 0.000001000.00000 79 D33 -0.00730 0.00171 0.000001000.00000 80 D34 -0.00435 0.00260 0.000001000.00000 81 D35 0.00438 -0.00232 0.000001000.00000 82 D36 -0.00286 -0.00079 0.000001000.00000 83 D37 0.00009 0.00010 0.000001000.00000 84 D38 0.00746 -0.00157 0.000001000.00000 85 D39 0.00022 -0.00003 0.000001000.00000 86 D40 0.00317 0.00086 0.000001000.00000 87 D41 -0.06517 0.05966 0.000001000.00000 88 D42 -0.06099 0.05691 0.000001000.00000 RFO step: Lambda0=2.568856801D-04 Lambda=-4.42925024D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.04347252 RMS(Int)= 0.00135528 Iteration 2 RMS(Cart)= 0.00163079 RMS(Int)= 0.00044265 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00044265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64416 -0.02355 0.00000 -0.01718 -0.01718 2.62698 R2 2.03232 -0.00217 0.00000 -0.00274 -0.00274 2.02958 R3 2.03401 -0.00175 0.00000 -0.00232 -0.00232 2.03170 R4 2.60104 -0.02253 0.00000 -0.00663 -0.00663 2.59441 R5 2.03364 -0.00549 0.00000 0.00130 0.00130 2.03493 R6 4.61935 0.02717 0.00000 -0.07454 -0.07454 4.54482 R7 2.03308 -0.00217 0.00000 -0.00227 -0.00227 2.03081 R8 2.03518 -0.00183 0.00000 -0.00217 -0.00217 2.03301 R9 2.60100 -0.02261 0.00000 -0.00652 -0.00652 2.59448 R10 2.03516 -0.00184 0.00000 -0.00217 -0.00217 2.03299 R11 2.03315 -0.00221 0.00000 -0.00230 -0.00230 2.03085 R12 2.64431 -0.02349 0.00000 -0.01732 -0.01732 2.62699 R13 2.03364 -0.00548 0.00000 0.00133 0.00133 2.03497 R14 2.03404 -0.00174 0.00000 -0.00232 -0.00232 2.03171 R15 2.03227 -0.00214 0.00000 -0.00271 -0.00271 2.02956 R16 4.50142 0.01413 0.00000 -0.05409 -0.05409 4.44733 A1 2.10586 -0.00186 0.00000 0.00128 0.00131 2.10717 A2 2.07727 -0.00170 0.00000 -0.00230 -0.00194 2.07534 A3 2.00754 0.00368 0.00000 0.01096 0.01025 2.01778 A4 2.14375 0.00850 0.00000 -0.02314 -0.02373 2.12002 A5 2.06245 -0.00576 0.00000 0.00430 0.00368 2.06613 A6 2.06448 -0.00451 0.00000 0.00925 0.00858 2.07305 A7 1.52946 0.01260 0.00000 0.04462 0.04562 1.57507 A8 2.10990 -0.00105 0.00000 0.00255 0.00251 2.11240 A9 2.08657 -0.00127 0.00000 -0.00262 -0.00208 2.08449 A10 1.77163 0.00153 0.00000 -0.01574 -0.01656 1.75507 A11 1.80833 -0.01884 0.00000 -0.04983 -0.05012 1.75820 A12 1.99981 0.00405 0.00000 0.00858 0.00784 2.00765 A13 1.52821 0.01274 0.00000 0.04532 0.04633 1.57454 A14 1.80877 -0.01886 0.00000 -0.05001 -0.05031 1.75846 A15 1.77123 0.00147 0.00000 -0.01581 -0.01664 1.75459 A16 2.08685 -0.00132 0.00000 -0.00280 -0.00226 2.08460 A17 2.11014 -0.00105 0.00000 0.00246 0.00242 2.11256 A18 1.99982 0.00407 0.00000 0.00863 0.00788 2.00771 A19 2.14378 0.00849 0.00000 -0.02322 -0.02382 2.11996 A20 2.06476 -0.00459 0.00000 0.00924 0.00856 2.07332 A21 2.06218 -0.00568 0.00000 0.00440 0.00378 2.06596 A22 2.07700 -0.00165 0.00000 -0.00207 -0.00172 2.07528 A23 2.10540 -0.00185 0.00000 0.00134 0.00137 2.10677 A24 2.00746 0.00366 0.00000 0.01093 0.01022 2.01767 A25 1.55101 0.01518 0.00000 0.04055 0.04172 1.59273 A26 1.75164 0.00204 0.00000 -0.01970 -0.02042 1.73122 A27 1.81803 -0.01823 0.00000 -0.04425 -0.04465 1.77338 A28 1.55264 0.01504 0.00000 0.04008 0.04125 1.59389 A29 1.81780 -0.01823 0.00000 -0.04426 -0.04466 1.77314 A30 1.75200 0.00211 0.00000 -0.01968 -0.02041 1.73159 D1 -2.88114 -0.01302 0.00000 -0.07932 -0.07890 -2.96004 D2 0.43286 -0.00035 0.00000 -0.01486 -0.01483 0.41803 D3 -0.21054 -0.01177 0.00000 -0.05269 -0.05261 -0.26314 D4 3.10347 0.00090 0.00000 0.01177 0.01147 3.11494 D5 -1.62133 0.02564 0.00000 0.07900 0.07862 -1.54271 D6 2.88163 0.01635 0.00000 0.07028 0.06992 2.95155 D7 0.19933 0.01101 0.00000 0.04686 0.04682 0.24615 D8 1.34766 0.01285 0.00000 0.01400 0.01383 1.36149 D9 -0.43256 0.00355 0.00000 0.00527 0.00512 -0.42744 D10 -3.11486 -0.00179 0.00000 -0.01814 -0.01798 -3.13284 D11 0.00038 0.00001 0.00000 0.00004 0.00005 0.00043 D12 2.09234 0.00020 0.00000 0.00421 0.00363 2.09597 D13 -2.11246 -0.00171 0.00000 -0.01091 -0.01084 -2.12329 D14 2.11326 0.00173 0.00000 0.01098 0.01091 2.12417 D15 -2.07797 0.00192 0.00000 0.01515 0.01449 -2.06348 D16 0.00042 0.00001 0.00000 0.00002 0.00003 0.00045 D17 -2.09156 -0.00018 0.00000 -0.00410 -0.00352 -2.09508 D18 0.00040 0.00001 0.00000 0.00007 0.00006 0.00046 D19 2.07878 -0.00190 0.00000 -0.01506 -0.01440 2.06438 D20 1.61967 -0.02554 0.00000 -0.07886 -0.07848 1.54119 D21 -1.34967 -0.01275 0.00000 -0.01374 -0.01357 -1.36324 D22 -0.20081 -0.01096 0.00000 -0.04691 -0.04686 -0.24767 D23 3.11304 0.00183 0.00000 0.01822 0.01805 3.13109 D24 -2.88448 -0.01623 0.00000 -0.06982 -0.06945 -2.95393 D25 0.42936 -0.00344 0.00000 -0.00469 -0.00454 0.42483 D26 0.21023 0.01178 0.00000 0.05293 0.05285 0.26308 D27 2.87886 0.01311 0.00000 0.08007 0.07965 2.95851 D28 -3.10337 -0.00090 0.00000 -0.01164 -0.01134 -3.11471 D29 -0.43475 0.00044 0.00000 0.01549 0.01546 -0.41928 D30 1.63254 -0.02434 0.00000 -0.08082 -0.08045 1.55209 D31 -1.33664 -0.01167 0.00000 -0.01636 -0.01638 -1.35302 D32 0.00039 0.00001 0.00000 0.00009 0.00009 0.00048 D33 -2.08886 -0.00025 0.00000 -0.00353 -0.00308 -2.09194 D34 2.11189 0.00135 0.00000 0.00784 0.00769 2.11958 D35 -2.11121 -0.00133 0.00000 -0.00767 -0.00752 -2.11873 D36 2.08272 -0.00159 0.00000 -0.01130 -0.01070 2.07203 D37 0.00028 0.00001 0.00000 0.00008 0.00008 0.00036 D38 2.08950 0.00027 0.00000 0.00366 0.00321 2.09271 D39 0.00025 0.00001 0.00000 0.00004 0.00003 0.00029 D40 -2.08219 0.00161 0.00000 0.01141 0.01081 -2.07138 D41 -1.63348 0.02441 0.00000 0.08131 0.08094 -1.55254 D42 1.33610 0.01173 0.00000 0.01673 0.01675 1.35285 Item Value Threshold Converged? Maximum Force 0.027170 0.000450 NO RMS Force 0.010764 0.000300 NO Maximum Displacement 0.145055 0.001800 NO RMS Displacement 0.043783 0.001200 NO Predicted change in Energy=-1.709138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027172 -0.436115 0.110979 2 6 0 0.026097 0.202530 1.344583 3 6 0 1.216097 0.392995 2.002217 4 6 0 0.984539 -1.752458 3.064055 5 6 0 -0.206268 -1.952998 2.410810 6 6 0 -0.252864 -2.535856 1.149618 7 1 0 -0.930709 -0.433910 -0.469628 8 1 0 -0.893917 0.351449 1.884012 9 1 0 -1.089552 -1.459436 2.779358 10 1 0 0.615998 -3.052525 0.783487 11 1 0 -1.189092 -2.840283 0.720355 12 1 0 0.882946 -0.567086 -0.446187 13 1 0 1.276980 1.033266 2.863169 14 1 0 2.141524 0.255007 1.471240 15 1 0 1.871535 -2.248117 2.710596 16 1 0 1.007088 -1.462964 4.098764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390138 0.000000 3 C 2.410378 1.372902 0.000000 4 C 3.387768 2.774378 2.405013 0.000000 5 C 2.760839 2.416017 2.773762 1.372941 0.000000 6 C 2.353428 2.759455 3.385697 2.410383 1.390144 7 H 1.074006 2.147533 3.376769 4.230090 3.336071 8 H 2.124888 1.076841 2.113731 3.057372 2.461880 9 H 3.048948 2.462800 3.058018 2.113946 1.076858 10 H 2.776966 3.355324 3.703651 2.650846 2.129145 11 H 2.738872 3.335424 4.228734 3.376531 2.147290 12 H 1.075129 2.129168 2.650930 3.706376 3.357018 13 H 3.381486 2.135635 1.074660 2.808227 3.364882 14 H 2.651641 2.119864 1.075821 2.811688 3.357113 15 H 3.694109 3.358169 2.811916 1.075812 2.119960 16 H 4.245767 3.364777 2.807807 1.074681 2.135780 6 7 8 9 10 6 C 0.000000 7 H 2.738541 0.000000 8 H 3.047428 2.481485 0.000000 9 H 2.124802 3.410696 2.029587 0.000000 10 H 1.075137 3.289338 3.883045 3.070885 0.000000 11 H 1.073995 2.696934 3.410041 2.481157 1.818621 12 H 2.777177 1.818689 3.070957 3.884737 2.785816 13 H 4.244446 4.258408 2.477179 3.438178 4.632026 14 H 3.691267 3.698674 3.064895 3.884629 3.706751 15 H 2.651889 4.610612 3.884418 3.065091 2.436636 16 H 3.381722 5.067960 3.436720 2.477246 3.697393 11 12 13 14 15 11 H 0.000000 12 H 3.289618 0.000000 13 H 5.067302 3.697057 0.000000 14 H 4.608432 2.436469 1.813998 0.000000 15 H 3.698534 3.710586 3.338300 2.806159 0.000000 16 H 4.258387 4.634068 2.798339 3.338001 1.814041 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 1.180882 1.205032 -0.203246 2 6 0 1.207816 -0.010623 0.470506 3 6 0 1.198545 -1.205280 -0.205933 4 6 0 -1.206459 -1.198626 -0.205583 5 6 0 -1.208190 -0.003611 0.470364 6 6 0 -1.172537 1.211518 -0.203944 7 1 0 1.354825 2.126591 0.320167 8 1 0 1.014066 -0.013154 1.529770 9 1 0 -1.015511 -0.006728 1.529839 10 1 0 -1.388247 1.227950 -1.257090 11 1 0 -1.342097 2.134148 0.318999 12 1 0 1.397558 1.220573 -1.256200 13 1 0 1.392970 -2.131611 0.302990 14 1 0 1.398800 -1.215887 -1.262898 15 1 0 -1.407349 -1.208605 -1.262425 16 1 0 -1.405358 -2.123743 0.303865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4806939 3.6267913 2.3561438 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 227.2449737946 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) = -231.565875940 A.U. after 12 cycles Convg = 0.6229D-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 -0.005863280 -0.006648207 0.017675651 2 6 0.020963515 0.031704669 -0.029065643 3 6 -0.011438157 0.002500784 -0.002278661 4 6 -0.011929335 -0.001198355 -0.000460126 5 6 0.012708129 -0.045239215 0.009007060 6 6 -0.003169982 0.018641164 0.005096619 7 1 -0.000691961 -0.004154958 0.003093653 8 1 0.002940503 0.009862035 -0.006141746 9 1 0.000714685 -0.011129556 0.004254456 10 1 -0.000212455 0.002284451 -0.001036763 11 1 0.000282705 0.005044062 -0.001494734 12 1 -0.000690204 -0.002128513 0.001146452 13 1 -0.001979410 -0.007523397 0.004086269 14 1 -0.000990540 -0.003041214 0.001384944 15 1 -0.000324990 0.003101904 -0.001664029 16 1 -0.000319223 0.007924346 -0.003603402 ------------------------------------------------------------------- Cartesian Forces: Max 0.045239215 RMS 0.011338552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019489061 RMS 0.007667733 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 --- -0.17999 0.00646 0.01440 0.01782 0.02005 Eigenvalues --- 0.02622 0.03665 0.04579 0.05688 0.05820 Eigenvalues --- 0.05851 0.06077 0.06619 0.07509 0.07550 Eigenvalues --- 0.07678 0.07818 0.07821 0.07978 0.08441 Eigenvalues --- 0.09055 0.09694 0.13052 0.15502 0.15564 Eigenvalues --- 0.16158 0.17646 0.33791 0.36022 0.36024 Eigenvalues --- 0.36024 0.36024 0.36047 0.36051 0.36058 Eigenvalues --- 0.36062 0.36356 0.38097 0.39236 0.40618 Eigenvalues --- 0.41241 0.537411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.20600 -0.00091 0.00090 0.17833 -0.00385 R6 R7 R8 R9 R10 1 -0.52545 0.00065 -0.00086 0.17809 -0.00090 R11 R12 R13 R14 R15 1 0.00062 -0.20593 -0.00347 0.00088 -0.00095 R16 A1 A2 A3 A4 1 0.60435 0.02360 0.02795 0.00336 0.01475 A5 A6 A7 A8 A9 1 -0.01197 -0.00216 0.10353 -0.02075 -0.02902 A10 A11 A12 A13 A14 1 0.00457 0.01427 -0.00283 0.10438 0.01345 A15 A16 A17 A18 A19 1 0.00430 -0.02889 -0.02078 -0.00275 0.01421 A20 A21 A22 A23 A24 1 -0.00199 -0.01177 0.02805 0.02351 0.00347 A25 A26 A27 A28 A29 1 -0.11081 0.00075 -0.01512 -0.10991 -0.01578 A30 D1 D2 D3 D4 1 0.00059 -0.11754 -0.12013 0.02256 0.01997 D5 D6 D7 D8 D9 1 -0.06623 -0.13264 0.00643 -0.06491 -0.13132 D10 D11 D12 D13 D14 1 0.00775 -0.00015 -0.00507 -0.00242 0.00210 D15 D16 D17 D18 D19 1 -0.00282 -0.00018 0.00500 0.00008 0.00272 D20 D21 D22 D23 D24 1 0.06464 0.06407 -0.00760 -0.00818 0.13128 D25 D26 D27 D28 D29 1 0.13070 -0.02129 0.11861 -0.01945 0.12045 D30 D31 D32 D33 D34 1 -0.05408 -0.05667 0.00014 0.00097 0.00178 D35 D36 D37 D38 D39 1 -0.00154 -0.00071 0.00010 -0.00086 -0.00004 D40 D41 D42 1 0.00077 0.05556 0.05740 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06634 -0.20600 -0.00584 -0.17999 2 R2 0.00435 -0.00091 -0.00004 0.00646 3 R3 0.00355 0.00090 -0.02840 0.01440 4 R4 -0.06470 0.17833 0.00000 0.01782 5 R5 0.00003 -0.00385 0.00002 0.02005 6 R6 0.57261 -0.52545 0.01654 0.02622 7 R7 -0.00404 0.00065 -0.00001 0.03665 8 R8 -0.00331 -0.00086 0.00007 0.04579 9 R9 -0.06472 0.17809 0.00605 0.05688 10 R10 -0.00333 -0.00090 0.00058 0.05820 11 R11 -0.00408 0.00062 -0.01434 0.05851 12 R12 0.06633 -0.20593 0.00004 0.06077 13 R13 -0.00002 -0.00347 0.00022 0.06619 14 R14 0.00353 0.00088 -0.00021 0.07509 15 R15 0.00431 -0.00095 0.00566 0.07550 16 R16 -0.57192 0.60435 0.00007 0.07678 17 A1 -0.02950 0.02360 -0.00078 0.07818 18 A2 -0.02129 0.02795 0.00533 0.07821 19 A3 -0.02013 0.00336 -0.00022 0.07978 20 A4 0.00077 0.01475 -0.00156 0.08441 21 A5 -0.01300 -0.01197 0.00632 0.09055 22 A6 0.01285 -0.00216 0.00001 0.09694 23 A7 -0.11081 0.10353 -0.00002 0.13052 24 A8 0.02948 -0.02075 0.00031 0.15502 25 A9 0.01923 -0.02902 0.00268 0.15564 26 A10 -0.03954 0.00457 -0.02117 0.16158 27 A11 -0.00859 0.01427 0.00003 0.17646 28 A12 0.01890 -0.00283 0.01461 0.33791 29 A13 -0.11213 0.10438 -0.00179 0.36022 30 A14 -0.00831 0.01345 -0.00007 0.36024 31 A15 -0.03926 0.00430 -0.00006 0.36024 32 A16 0.01924 -0.02889 -0.00005 0.36024 33 A17 0.02968 -0.02078 -0.00006 0.36047 34 A18 0.01888 -0.00275 -0.00132 0.36051 35 A19 0.00108 0.01421 -0.00004 0.36058 36 A20 0.01269 -0.00199 -0.00197 0.36062 37 A21 -0.01317 -0.01177 -0.00001 0.36356 38 A22 -0.02131 0.02805 -0.00625 0.38097 39 A23 -0.02937 0.02351 -0.00008 0.39236 40 A24 -0.02015 0.00347 -0.00493 0.40618 41 A25 0.10773 -0.11081 -0.00004 0.41241 42 A26 0.04204 0.00075 -0.05452 0.53741 43 A27 0.01340 -0.01512 0.000001000.00000 44 A28 0.10649 -0.10991 0.000001000.00000 45 A29 0.01365 -0.01578 0.000001000.00000 46 A30 0.04233 0.00059 0.000001000.00000 47 D1 0.17477 -0.11754 0.000001000.00000 48 D2 0.17008 -0.12013 0.000001000.00000 49 D3 -0.01007 0.02256 0.000001000.00000 50 D4 -0.01476 0.01997 0.000001000.00000 51 D5 0.05857 -0.06623 0.000001000.00000 52 D6 0.16937 -0.13264 0.000001000.00000 53 D7 -0.01301 0.00643 0.000001000.00000 54 D8 0.05987 -0.06491 0.000001000.00000 55 D9 0.17067 -0.13132 0.000001000.00000 56 D10 -0.01171 0.00775 0.000001000.00000 57 D11 0.00001 -0.00015 0.000001000.00000 58 D12 -0.00607 -0.00507 0.000001000.00000 59 D13 -0.00095 -0.00242 0.000001000.00000 60 D14 0.00090 0.00210 0.000001000.00000 61 D15 -0.00519 -0.00282 0.000001000.00000 62 D16 -0.00007 -0.00018 0.000001000.00000 63 D17 0.00585 0.00500 0.000001000.00000 64 D18 -0.00023 0.00008 0.000001000.00000 65 D19 0.00489 0.00272 0.000001000.00000 66 D20 -0.05614 0.06464 0.000001000.00000 67 D21 -0.05736 0.06407 0.000001000.00000 68 D22 0.01589 -0.00760 0.000001000.00000 69 D23 0.01467 -0.00818 0.000001000.00000 70 D24 -0.16742 0.13128 0.000001000.00000 71 D25 -0.16864 0.13070 0.000001000.00000 72 D26 0.00719 -0.02129 0.000001000.00000 73 D27 -0.17676 0.11861 0.000001000.00000 74 D28 0.01179 -0.01945 0.000001000.00000 75 D29 -0.17216 0.12045 0.000001000.00000 76 D30 0.06388 -0.05408 0.000001000.00000 77 D31 0.05919 -0.05667 0.000001000.00000 78 D32 -0.00001 0.00014 0.000001000.00000 79 D33 -0.00663 0.00097 0.000001000.00000 80 D34 -0.00292 0.00178 0.000001000.00000 81 D35 0.00299 -0.00154 0.000001000.00000 82 D36 -0.00363 -0.00071 0.000001000.00000 83 D37 0.00008 0.00010 0.000001000.00000 84 D38 0.00684 -0.00086 0.000001000.00000 85 D39 0.00022 -0.00004 0.000001000.00000 86 D40 0.00393 0.00077 0.000001000.00000 87 D41 -0.06634 0.05556 0.000001000.00000 88 D42 -0.06174 0.05740 0.000001000.00000 RFO step: Lambda0=1.891711888D-04 Lambda=-3.33282833D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.04472487 RMS(Int)= 0.00110889 Iteration 2 RMS(Cart)= 0.00158148 RMS(Int)= 0.00030141 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00030141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62698 -0.01304 0.00000 -0.00766 -0.00765 2.61933 R2 2.02958 -0.00110 0.00000 -0.00106 -0.00106 2.02852 R3 2.03170 -0.00092 0.00000 -0.00102 -0.00102 2.03068 R4 2.59441 -0.01204 0.00000 0.00525 0.00524 2.59965 R5 2.03493 -0.00423 0.00000 -0.00015 -0.00015 2.03478 R6 4.54482 0.01601 0.00000 -0.10473 -0.10480 4.44001 R7 2.03081 -0.00132 0.00000 -0.00141 -0.00141 2.02940 R8 2.03301 -0.00115 0.00000 -0.00151 -0.00151 2.03149 R9 2.59448 -0.01211 0.00000 0.00527 0.00527 2.59975 R10 2.03299 -0.00115 0.00000 -0.00151 -0.00151 2.03148 R11 2.03085 -0.00134 0.00000 -0.00143 -0.00143 2.02942 R12 2.62699 -0.01298 0.00000 -0.00769 -0.00769 2.61931 R13 2.03497 -0.00423 0.00000 -0.00016 -0.00016 2.03480 R14 2.03171 -0.00092 0.00000 -0.00103 -0.00103 2.03068 R15 2.02956 -0.00108 0.00000 -0.00104 -0.00104 2.02852 R16 4.44733 0.00702 0.00000 -0.07412 -0.07405 4.37329 A1 2.10717 -0.00124 0.00000 0.00279 0.00274 2.10991 A2 2.07534 -0.00069 0.00000 0.00086 0.00139 2.07673 A3 2.01778 0.00201 0.00000 0.00364 0.00299 2.02078 A4 2.12002 0.00854 0.00000 -0.00454 -0.00486 2.11515 A5 2.06613 -0.00527 0.00000 -0.00223 -0.00258 2.06355 A6 2.07305 -0.00505 0.00000 -0.00295 -0.00328 2.06977 A7 1.57507 0.00965 0.00000 0.04645 0.04646 1.62153 A8 2.11240 -0.00073 0.00000 0.00238 0.00237 2.11478 A9 2.08449 -0.00060 0.00000 -0.00213 -0.00145 2.08303 A10 1.75507 0.00105 0.00000 -0.01303 -0.01328 1.74179 A11 1.75820 -0.01436 0.00000 -0.05049 -0.05060 1.70760 A12 2.00765 0.00261 0.00000 0.00606 0.00531 2.01296 A13 1.57454 0.00973 0.00000 0.04692 0.04694 1.62148 A14 1.75846 -0.01438 0.00000 -0.05069 -0.05081 1.70765 A15 1.75459 0.00102 0.00000 -0.01302 -0.01327 1.74132 A16 2.08460 -0.00062 0.00000 -0.00222 -0.00153 2.08307 A17 2.11256 -0.00074 0.00000 0.00231 0.00230 2.11486 A18 2.00771 0.00262 0.00000 0.00608 0.00532 2.01303 A19 2.11996 0.00854 0.00000 -0.00457 -0.00490 2.11507 A20 2.07332 -0.00510 0.00000 -0.00301 -0.00334 2.06998 A21 2.06596 -0.00521 0.00000 -0.00214 -0.00249 2.06347 A22 2.07528 -0.00067 0.00000 0.00094 0.00147 2.07675 A23 2.10677 -0.00122 0.00000 0.00293 0.00289 2.10966 A24 2.01767 0.00200 0.00000 0.00363 0.00298 2.02065 A25 1.59273 0.01142 0.00000 0.04054 0.04075 1.63348 A26 1.73122 0.00180 0.00000 -0.01103 -0.01136 1.71986 A27 1.77338 -0.01395 0.00000 -0.04772 -0.04788 1.72551 A28 1.59389 0.01133 0.00000 0.04019 0.04039 1.63428 A29 1.77314 -0.01395 0.00000 -0.04777 -0.04792 1.72523 A30 1.73159 0.00184 0.00000 -0.01106 -0.01140 1.72019 D1 -2.96004 -0.00968 0.00000 -0.06690 -0.06681 -3.02685 D2 0.41803 -0.00032 0.00000 -0.01937 -0.01932 0.39872 D3 -0.26314 -0.00896 0.00000 -0.04752 -0.04754 -0.31068 D4 3.11494 0.00040 0.00000 0.00001 -0.00004 3.11489 D5 -1.54271 0.01949 0.00000 0.07591 0.07593 -1.46677 D6 2.95155 0.01240 0.00000 0.06222 0.06216 3.01371 D7 0.24615 0.00840 0.00000 0.04418 0.04416 0.29031 D8 1.36149 0.01008 0.00000 0.02829 0.02836 1.38985 D9 -0.42744 0.00299 0.00000 0.01460 0.01459 -0.41285 D10 -3.13284 -0.00101 0.00000 -0.00344 -0.00341 -3.13625 D11 0.00043 0.00000 0.00000 0.00001 0.00001 0.00044 D12 2.09597 -0.00012 0.00000 0.00235 0.00166 2.09762 D13 -2.12329 -0.00151 0.00000 -0.01116 -0.01115 -2.13444 D14 2.12417 0.00152 0.00000 0.01118 0.01116 2.13533 D15 -2.06348 0.00140 0.00000 0.01351 0.01281 -2.05067 D16 0.00045 0.00001 0.00000 0.00000 0.00000 0.00045 D17 -2.09508 0.00013 0.00000 -0.00231 -0.00162 -2.09670 D18 0.00046 0.00001 0.00000 0.00003 0.00002 0.00048 D19 2.06438 -0.00138 0.00000 -0.01348 -0.01278 2.05160 D20 1.54119 -0.01942 0.00000 -0.07573 -0.07576 1.46542 D21 -1.36324 -0.01001 0.00000 -0.02804 -0.02812 -1.39136 D22 -0.24767 -0.00836 0.00000 -0.04403 -0.04402 -0.29169 D23 3.13109 0.00105 0.00000 0.00366 0.00362 3.13471 D24 -2.95393 -0.01232 0.00000 -0.06176 -0.06170 -3.01563 D25 0.42483 -0.00291 0.00000 -0.01406 -0.01406 0.41077 D26 0.26308 0.00895 0.00000 0.04765 0.04767 0.31075 D27 2.95851 0.00975 0.00000 0.06750 0.06741 3.02592 D28 -3.11471 -0.00041 0.00000 0.00004 0.00009 -3.11462 D29 -0.41928 0.00038 0.00000 0.01988 0.01983 -0.39946 D30 1.55209 -0.01860 0.00000 -0.07914 -0.07909 1.47300 D31 -1.35302 -0.00924 0.00000 -0.03161 -0.03160 -1.38461 D32 0.00048 -0.00001 0.00000 -0.00001 -0.00002 0.00047 D33 -2.09194 -0.00013 0.00000 -0.00413 -0.00356 -2.09550 D34 2.11958 0.00129 0.00000 0.00978 0.00976 2.12934 D35 -2.11873 -0.00129 0.00000 -0.00972 -0.00970 -2.12843 D36 2.07203 -0.00141 0.00000 -0.01383 -0.01325 2.05878 D37 0.00036 0.00001 0.00000 0.00008 0.00008 0.00044 D38 2.09271 0.00013 0.00000 0.00414 0.00358 2.09629 D39 0.00029 0.00001 0.00000 0.00003 0.00003 0.00032 D40 -2.07138 0.00143 0.00000 0.01394 0.01336 -2.05802 D41 -1.55254 0.01864 0.00000 0.07951 0.07946 -1.47308 D42 1.35285 0.00928 0.00000 0.03190 0.03188 1.38473 Item Value Threshold Converged? Maximum Force 0.019489 0.000450 NO RMS Force 0.007668 0.000300 NO Maximum Displacement 0.149312 0.001800 NO RMS Displacement 0.044748 0.001200 NO Predicted change in Energy=-1.263948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031294 -0.451203 0.124393 2 6 0 0.026653 0.234840 1.327400 3 6 0 1.210736 0.368888 2.014761 4 6 0 0.984375 -1.727167 3.051927 5 6 0 -0.212893 -1.985891 2.425636 6 6 0 -0.253420 -2.516036 1.145592 7 1 0 -0.931881 -0.464479 -0.459607 8 1 0 -0.895841 0.430462 1.847161 9 1 0 -1.108244 -1.535062 2.818745 10 1 0 0.625761 -2.991207 0.750626 11 1 0 -1.184366 -2.814292 0.702116 12 1 0 0.879424 -0.631253 -0.416822 13 1 0 1.281071 0.996072 2.883655 14 1 0 2.139221 0.181406 1.506396 15 1 0 1.884851 -2.176093 2.673430 16 1 0 1.019079 -1.425487 4.082020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386088 0.000000 3 C 2.405967 1.375676 0.000000 4 C 3.351137 2.782210 2.349553 0.000000 5 C 2.771996 2.489006 2.782179 1.375729 0.000000 6 C 2.314243 2.771068 3.349924 2.405943 1.386077 7 H 1.073447 2.145048 3.377544 4.194912 3.340099 8 H 2.119600 1.076761 2.114130 3.105162 2.576783 9 H 3.097435 2.577722 3.106297 2.114316 1.076771 10 H 2.697315 3.331513 3.637372 2.649980 2.125950 11 H 2.692123 3.339873 4.194304 3.377409 2.144884 12 H 1.074588 2.125946 2.650027 3.639267 3.332832 13 H 3.380893 2.138917 1.073911 2.744517 3.366573 14 H 2.649767 2.120810 1.075020 2.713851 3.327855 15 H 3.625526 3.328256 2.713891 1.075012 2.120874 16 H 4.208958 3.365936 2.744099 1.073921 2.139023 6 7 8 9 10 6 C 0.000000 7 H 2.691814 0.000000 8 H 3.096248 2.474550 0.000000 9 H 2.119546 3.453236 2.202810 0.000000 10 H 1.074591 3.205506 3.901984 3.066635 0.000000 11 H 1.073447 2.633433 3.452941 2.474337 1.819399 12 H 2.697570 1.819470 3.066663 3.903408 2.645121 13 H 4.208376 4.267056 2.476526 3.481333 4.569206 14 H 3.623687 3.703242 3.064270 3.900583 3.595445 15 H 2.649915 4.547474 3.899884 3.064417 2.438625 16 H 3.381000 5.035490 3.479377 2.476565 3.701942 11 12 13 14 15 11 H 0.000000 12 H 3.205762 0.000000 13 H 5.035511 3.701710 0.000000 14 H 4.546130 2.438498 1.815748 0.000000 15 H 3.703170 3.598204 3.235950 2.642815 0.000000 16 H 4.267048 4.570547 2.714529 3.235841 1.815791 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 1.159587 1.202715 -0.202680 2 6 0 1.244293 -0.005955 0.470508 3 6 0 1.172528 -1.203217 -0.203212 4 6 0 -1.177022 -1.199446 -0.202921 5 6 0 -1.244709 -0.001613 0.470312 6 6 0 -1.154654 1.206393 -0.203350 7 1 0 1.320330 2.131763 0.310469 8 1 0 1.100627 -0.005800 1.537642 9 1 0 -1.102179 -0.001410 1.537608 10 1 0 -1.319607 1.224173 -1.265056 11 1 0 -1.313100 2.136124 0.309274 12 1 0 1.325511 1.220307 -1.264235 13 1 0 1.353830 -2.135146 0.298707 14 1 0 1.318979 -1.218179 -1.268104 15 1 0 -1.323834 -1.214448 -1.267756 16 1 0 -1.360696 -2.130648 0.299508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4847688 3.6618484 2.3734778 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 227.6566259688 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) = -231.578509705 A.U. after 12 cycles Convg = 0.5252D-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 -0.005781699 -0.006290412 0.014824549 2 6 0.018917604 0.021803695 -0.022333361 3 6 -0.010583739 -0.001359235 0.000326924 4 6 -0.010191309 0.002939744 -0.001811714 5 6 0.012979172 -0.033708271 0.005163292 6 6 -0.003384368 0.016228033 0.003615412 7 1 -0.000531799 -0.002496303 0.002215487 8 1 0.002334052 0.008052030 -0.004727391 9 1 0.000536433 -0.008848407 0.003638780 10 1 -0.000328007 0.001092543 -0.000823484 11 1 0.000088781 0.003338986 -0.000691552 12 1 -0.000585680 -0.001236751 0.000323855 13 1 -0.001919852 -0.005078797 0.002695668 14 1 -0.000544539 -0.001430149 0.000800326 15 1 -0.000214594 0.001605088 -0.000703731 16 1 -0.000790455 0.005388206 -0.002513062 ------------------------------------------------------------------- Cartesian Forces: Max 0.033708271 RMS 0.008855443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014942746 RMS 0.005736111 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 --- -0.17976 0.00635 0.01728 0.01737 0.02028 Eigenvalues --- 0.02778 0.03776 0.04785 0.05620 0.05846 Eigenvalues --- 0.06150 0.06213 0.06793 0.07381 0.07470 Eigenvalues --- 0.07700 0.07743 0.07826 0.07877 0.08652 Eigenvalues --- 0.09326 0.09367 0.13549 0.15314 0.15368 Eigenvalues --- 0.15868 0.17900 0.33723 0.36023 0.36024 Eigenvalues --- 0.36024 0.36024 0.36047 0.36050 0.36058 Eigenvalues --- 0.36061 0.36356 0.38135 0.39237 0.40606 Eigenvalues --- 0.41233 0.531221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.20607 -0.00091 0.00095 0.17741 -0.00386 R6 R7 R8 R9 R10 1 -0.52385 0.00064 -0.00080 0.17720 -0.00084 R11 R12 R13 R14 R15 1 0.00062 -0.20598 -0.00347 0.00092 -0.00095 R16 A1 A2 A3 A4 1 0.61037 0.02338 0.02592 0.00257 0.01505 A5 A6 A7 A8 A9 1 -0.01166 -0.00227 0.09925 -0.02112 -0.02708 A10 A11 A12 A13 A14 1 0.00710 0.01589 -0.00216 0.10015 0.01507 A15 A16 A17 A18 A19 1 0.00680 -0.02697 -0.02116 -0.00210 0.01452 A20 A21 A22 A23 A24 1 -0.00211 -0.01147 0.02598 0.02327 0.00265 A25 A26 A27 A28 A29 1 -0.11000 0.00049 -0.01398 -0.10902 -0.01463 A30 D1 D2 D3 D4 1 0.00031 -0.11471 -0.11871 0.02425 0.02026 D5 D6 D7 D8 D9 1 -0.06650 -0.13366 0.00538 -0.06396 -0.13112 D10 D11 D12 D13 D14 1 0.00792 -0.00011 -0.00659 -0.00311 0.00283 D15 D16 D17 D18 D19 1 -0.00365 -0.00017 0.00655 0.00006 0.00354 D20 D21 D22 D23 D24 1 0.06494 0.06311 -0.00653 -0.00836 0.13232 D25 D26 D27 D28 D29 1 0.13049 -0.02302 0.11572 -0.01973 0.11901 D30 D31 D32 D33 D34 1 -0.05101 -0.05500 0.00011 -0.00051 0.00035 D35 D36 D37 D38 D39 1 -0.00015 -0.00077 0.00009 0.00057 -0.00004 D40 D41 D42 1 0.00082 0.05242 0.05571 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06607 -0.20607 -0.00415 -0.17976 2 R2 0.00429 -0.00091 -0.00001 0.00635 3 R3 0.00351 0.00095 -0.00136 0.01728 4 R4 -0.06510 0.17741 -0.02189 0.01737 5 R5 0.00003 -0.00386 -0.00001 0.02028 6 R6 0.57413 -0.52385 -0.01734 0.02778 7 R7 -0.00408 0.00064 -0.00004 0.03776 8 R8 -0.00334 -0.00080 0.00007 0.04785 9 R9 -0.06517 0.17720 0.00036 0.05620 10 R10 -0.00336 -0.00084 0.00001 0.05846 11 R11 -0.00412 0.00062 -0.01387 0.06150 12 R12 0.06603 -0.20598 0.00015 0.06213 13 R13 -0.00002 -0.00347 -0.00045 0.06793 14 R14 0.00349 0.00092 -0.00621 0.07381 15 R15 0.00425 -0.00095 0.00017 0.07470 16 R16 -0.57236 0.61037 -0.00002 0.07700 17 A1 -0.03040 0.02338 -0.00001 0.07743 18 A2 -0.01918 0.02592 0.00140 0.07826 19 A3 -0.01804 0.00257 -0.00005 0.07877 20 A4 0.00036 0.01505 -0.00085 0.08652 21 A5 -0.01260 -0.01166 0.00602 0.09326 22 A6 0.01275 -0.00227 0.00020 0.09367 23 A7 -0.10944 0.09925 -0.00002 0.13549 24 A8 0.03072 -0.02112 0.00026 0.15314 25 A9 0.01713 -0.02708 0.00215 0.15368 26 A10 -0.04023 0.00710 -0.01493 0.15868 27 A11 -0.00927 0.01589 0.00001 0.17900 28 A12 0.01715 -0.00216 0.01020 0.33723 29 A13 -0.11082 0.10015 -0.00093 0.36023 30 A14 -0.00897 0.01507 0.00000 0.36024 31 A15 -0.03991 0.00680 -0.00008 0.36024 32 A16 0.01717 -0.02697 0.00000 0.36024 33 A17 0.03093 -0.02116 -0.00001 0.36047 34 A18 0.01714 -0.00210 -0.00094 0.36050 35 A19 0.00073 0.01452 -0.00001 0.36058 36 A20 0.01256 -0.00211 -0.00128 0.36061 37 A21 -0.01280 -0.01147 -0.00001 0.36356 38 A22 -0.01915 0.02598 -0.00372 0.38135 39 A23 -0.03027 0.02327 -0.00006 0.39237 40 A24 -0.01805 0.00265 -0.00261 0.40606 41 A25 0.10770 -0.11000 -0.00005 0.41233 42 A26 0.04195 0.00049 -0.03835 0.53122 43 A27 0.01261 -0.01398 0.000001000.00000 44 A28 0.10639 -0.10902 0.000001000.00000 45 A29 0.01287 -0.01463 0.000001000.00000 46 A30 0.04228 0.00031 0.000001000.00000 47 D1 0.17346 -0.11471 0.000001000.00000 48 D2 0.16941 -0.11871 0.000001000.00000 49 D3 -0.01118 0.02425 0.000001000.00000 50 D4 -0.01523 0.02026 0.000001000.00000 51 D5 0.05938 -0.06650 0.000001000.00000 52 D6 0.17038 -0.13366 0.000001000.00000 53 D7 -0.01232 0.00538 0.000001000.00000 54 D8 0.05942 -0.06396 0.000001000.00000 55 D9 0.17042 -0.13112 0.000001000.00000 56 D10 -0.01228 0.00792 0.000001000.00000 57 D11 -0.00003 -0.00011 0.000001000.00000 58 D12 -0.00470 -0.00659 0.000001000.00000 59 D13 0.00103 -0.00311 0.000001000.00000 60 D14 -0.00112 0.00283 0.000001000.00000 61 D15 -0.00579 -0.00365 0.000001000.00000 62 D16 -0.00006 -0.00017 0.000001000.00000 63 D17 0.00445 0.00655 0.000001000.00000 64 D18 -0.00022 0.00006 0.000001000.00000 65 D19 0.00551 0.00354 0.000001000.00000 66 D20 -0.05698 0.06494 0.000001000.00000 67 D21 -0.05691 0.06311 0.000001000.00000 68 D22 0.01518 -0.00653 0.000001000.00000 69 D23 0.01525 -0.00836 0.000001000.00000 70 D24 -0.16845 0.13232 0.000001000.00000 71 D25 -0.16839 0.13049 0.000001000.00000 72 D26 0.00833 -0.02302 0.000001000.00000 73 D27 -0.17541 0.11572 0.000001000.00000 74 D28 0.01226 -0.01973 0.000001000.00000 75 D29 -0.17148 0.11901 0.000001000.00000 76 D30 0.06240 -0.05101 0.000001000.00000 77 D31 0.05836 -0.05500 0.000001000.00000 78 D32 0.00003 0.00011 0.000001000.00000 79 D33 -0.00551 -0.00051 0.000001000.00000 80 D34 -0.00076 0.00035 0.000001000.00000 81 D35 0.00087 -0.00015 0.000001000.00000 82 D36 -0.00467 -0.00077 0.000001000.00000 83 D37 0.00008 0.00009 0.000001000.00000 84 D38 0.00575 0.00057 0.000001000.00000 85 D39 0.00021 -0.00004 0.000001000.00000 86 D40 0.00496 0.00082 0.000001000.00000 87 D41 -0.06481 0.05242 0.000001000.00000 88 D42 -0.06088 0.05571 0.000001000.00000 RFO step: Lambda0=9.556982085D-05 Lambda=-2.44642311D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.04439893 RMS(Int)= 0.00110482 Iteration 2 RMS(Cart)= 0.00164640 RMS(Int)= 0.00023623 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00023622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61933 -0.00955 0.00000 -0.00894 -0.00893 2.61039 R2 2.02852 -0.00073 0.00000 -0.00093 -0.00093 2.02759 R3 2.03068 -0.00045 0.00000 -0.00027 -0.00027 2.03040 R4 2.59965 -0.00963 0.00000 0.00065 0.00065 2.60030 R5 2.03478 -0.00282 0.00000 0.00087 0.00087 2.03565 R6 4.44001 0.00931 0.00000 -0.11236 -0.11242 4.32759 R7 2.02940 -0.00091 0.00000 -0.00138 -0.00138 2.02802 R8 2.03149 -0.00060 0.00000 -0.00070 -0.00070 2.03079 R9 2.59975 -0.00968 0.00000 0.00065 0.00065 2.60040 R10 2.03148 -0.00060 0.00000 -0.00070 -0.00070 2.03078 R11 2.02942 -0.00092 0.00000 -0.00139 -0.00139 2.02803 R12 2.61931 -0.00950 0.00000 -0.00895 -0.00895 2.61036 R13 2.03480 -0.00282 0.00000 0.00086 0.00086 2.03566 R14 2.03068 -0.00045 0.00000 -0.00028 -0.00028 2.03041 R15 2.02852 -0.00072 0.00000 -0.00092 -0.00092 2.02760 R16 4.37329 0.00408 0.00000 -0.07775 -0.07768 4.29560 A1 2.10991 -0.00115 0.00000 -0.00077 -0.00101 2.10890 A2 2.07673 -0.00013 0.00000 0.00162 0.00217 2.07890 A3 2.02078 0.00117 0.00000 0.00125 0.00092 2.02170 A4 2.11515 0.00575 0.00000 -0.00646 -0.00672 2.10843 A5 2.06355 -0.00362 0.00000 -0.00054 -0.00082 2.06273 A6 2.06977 -0.00372 0.00000 -0.00320 -0.00344 2.06633 A7 1.62153 0.00730 0.00000 0.04746 0.04739 1.66892 A8 2.11478 -0.00086 0.00000 -0.00223 -0.00240 2.11238 A9 2.08303 -0.00018 0.00000 -0.00157 -0.00093 2.08210 A10 1.74179 0.00121 0.00000 -0.00640 -0.00649 1.73530 A11 1.70760 -0.01059 0.00000 -0.04576 -0.04579 1.66180 A12 2.01296 0.00168 0.00000 0.00471 0.00426 2.01722 A13 1.62148 0.00734 0.00000 0.04770 0.04764 1.66912 A14 1.70765 -0.01061 0.00000 -0.04595 -0.04598 1.66166 A15 1.74132 0.00121 0.00000 -0.00629 -0.00638 1.73493 A16 2.08307 -0.00018 0.00000 -0.00160 -0.00096 2.08212 A17 2.11486 -0.00087 0.00000 -0.00227 -0.00244 2.11242 A18 2.01303 0.00168 0.00000 0.00470 0.00426 2.01729 A19 2.11507 0.00575 0.00000 -0.00648 -0.00674 2.10832 A20 2.06998 -0.00376 0.00000 -0.00324 -0.00348 2.06650 A21 2.06347 -0.00358 0.00000 -0.00048 -0.00076 2.06270 A22 2.07675 -0.00013 0.00000 0.00165 0.00219 2.07894 A23 2.10966 -0.00113 0.00000 -0.00067 -0.00090 2.10875 A24 2.02065 0.00117 0.00000 0.00126 0.00093 2.02158 A25 1.63348 0.00835 0.00000 0.04099 0.04104 1.67452 A26 1.71986 0.00195 0.00000 -0.00145 -0.00164 1.71821 A27 1.72551 -0.01045 0.00000 -0.04645 -0.04650 1.67901 A28 1.63428 0.00829 0.00000 0.04075 0.04079 1.67508 A29 1.72523 -0.01045 0.00000 -0.04646 -0.04651 1.67872 A30 1.72019 0.00196 0.00000 -0.00150 -0.00170 1.71850 D1 -3.02685 -0.00711 0.00000 -0.05638 -0.05635 -3.08320 D2 0.39872 -0.00011 0.00000 -0.01512 -0.01508 0.38364 D3 -0.31068 -0.00713 0.00000 -0.05047 -0.05051 -0.36119 D4 3.11489 -0.00012 0.00000 -0.00921 -0.00924 3.10565 D5 -1.46677 0.01494 0.00000 0.07656 0.07656 -1.39021 D6 3.01371 0.00905 0.00000 0.05450 0.05449 3.06820 D7 0.29031 0.00690 0.00000 0.05092 0.05092 0.34122 D8 1.38985 0.00794 0.00000 0.03557 0.03563 1.42548 D9 -0.41285 0.00205 0.00000 0.01352 0.01356 -0.39929 D10 -3.13625 -0.00011 0.00000 0.00994 0.00998 -3.12627 D11 0.00044 0.00000 0.00000 0.00002 0.00002 0.00046 D12 2.09762 -0.00027 0.00000 0.00102 0.00039 2.09801 D13 -2.13444 -0.00104 0.00000 -0.00784 -0.00802 -2.14246 D14 2.13533 0.00105 0.00000 0.00786 0.00804 2.14338 D15 -2.05067 0.00077 0.00000 0.00886 0.00841 -2.04226 D16 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D17 -2.09670 0.00027 0.00000 -0.00099 -0.00036 -2.09706 D18 0.00048 0.00000 0.00000 0.00001 0.00001 0.00049 D19 2.05160 -0.00077 0.00000 -0.00885 -0.00841 2.04320 D20 1.46542 -0.01490 0.00000 -0.07639 -0.07640 1.38902 D21 -1.39136 -0.00790 0.00000 -0.03538 -0.03544 -1.42680 D22 -0.29169 -0.00686 0.00000 -0.05068 -0.05068 -0.34236 D23 3.13471 0.00014 0.00000 -0.00967 -0.00972 3.12500 D24 -3.01563 -0.00899 0.00000 -0.05407 -0.05406 -3.06969 D25 0.41077 -0.00199 0.00000 -0.01306 -0.01309 0.39768 D26 0.31075 0.00712 0.00000 0.05047 0.05051 0.36126 D27 3.02592 0.00716 0.00000 0.05673 0.05670 3.08261 D28 -3.11462 0.00011 0.00000 0.00918 0.00921 -3.10541 D29 -0.39946 0.00015 0.00000 0.01544 0.01540 -0.38406 D30 1.47300 -0.01441 0.00000 -0.08017 -0.08012 1.39288 D31 -1.38461 -0.00741 0.00000 -0.03891 -0.03886 -1.42347 D32 0.00047 -0.00001 0.00000 -0.00003 -0.00002 0.00044 D33 -2.09550 0.00004 0.00000 -0.00294 -0.00240 -2.09790 D34 2.12934 0.00096 0.00000 0.00788 0.00809 2.13743 D35 -2.12843 -0.00096 0.00000 -0.00786 -0.00807 -2.13651 D36 2.05878 -0.00091 0.00000 -0.01077 -0.01044 2.04834 D37 0.00044 0.00001 0.00000 0.00005 0.00005 0.00048 D38 2.09629 -0.00004 0.00000 0.00295 0.00240 2.09869 D39 0.00032 0.00001 0.00000 0.00003 0.00003 0.00035 D40 -2.05802 0.00092 0.00000 0.01085 0.01052 -2.04750 D41 -1.47308 0.01443 0.00000 0.08032 0.08027 -1.39282 D42 1.38473 0.00742 0.00000 0.03902 0.03896 1.42370 Item Value Threshold Converged? Maximum Force 0.014943 0.000450 NO RMS Force 0.005736 0.000300 NO Maximum Displacement 0.157638 0.001800 NO RMS Displacement 0.044378 0.001200 NO Predicted change in Energy=-9.691101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034312 -0.466708 0.139241 2 6 0 0.032058 0.264931 1.309051 3 6 0 1.203768 0.342149 2.026377 4 6 0 0.983054 -1.700877 3.037176 5 6 0 -0.214379 -2.019137 2.438478 6 6 0 -0.252598 -2.494894 1.142213 7 1 0 -0.931909 -0.484039 -0.448343 8 1 0 -0.890422 0.513880 1.806506 9 1 0 -1.120694 -1.617406 2.859930 10 1 0 0.633961 -2.929547 0.718514 11 1 0 -1.180197 -2.793940 0.693471 12 1 0 0.874274 -0.694676 -0.387000 13 1 0 1.278473 0.962697 2.898764 14 1 0 2.133981 0.110763 1.540542 15 1 0 1.894722 -2.106218 2.637904 16 1 0 1.023449 -1.393480 4.064604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381360 0.000000 3 C 2.397577 1.376018 0.000000 4 C 3.310020 2.784818 2.290063 0.000000 5 C 2.780098 2.559942 2.785075 1.376073 0.000000 6 C 2.273134 2.779478 3.309315 2.397537 1.381343 7 H 1.072956 2.139771 3.371638 4.158921 3.347403 8 H 2.115243 1.077222 2.112692 3.151128 2.696775 9 H 3.147456 2.697639 3.152426 2.112851 1.077226 10 H 2.616815 3.303894 3.569200 2.647205 2.122923 11 H 2.652589 3.347415 4.158724 3.371557 2.139667 12 H 1.074443 2.122914 2.647256 3.570610 3.304949 13 H 3.373659 2.137198 1.073182 2.683479 3.366275 14 H 2.645490 2.120245 1.074649 2.616598 3.295081 15 H 3.557032 3.295105 2.616464 1.074644 2.120298 16 H 4.169681 3.365450 2.683150 1.073187 2.137276 6 7 8 9 10 6 C 0.000000 7 H 2.652333 0.000000 8 H 3.146558 2.466153 0.000000 9 H 2.115214 3.502118 2.388536 0.000000 10 H 1.074444 3.129539 3.919778 3.063689 0.000000 11 H 1.072957 2.588634 3.502069 2.466033 1.819391 12 H 2.617082 1.819458 3.063696 3.920954 2.504907 13 H 4.169483 4.264031 2.469529 3.523414 4.507600 14 H 3.555823 3.702585 3.062721 3.914111 3.488450 15 H 2.645589 4.488455 3.913204 3.062837 2.439559 16 H 3.373689 5.001719 3.521353 2.469561 3.702367 11 12 13 14 15 11 H 0.000000 12 H 3.129725 0.000000 13 H 5.002069 3.702230 0.000000 14 H 4.487606 2.439470 1.817265 0.000000 15 H 3.702554 3.490531 3.141027 2.485247 0.000000 16 H 4.264021 4.508587 2.641173 3.141165 1.817302 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 1.137887 1.198516 -0.200370 2 6 0 1.279767 -0.002921 0.466394 3 6 0 1.143913 -1.199053 -0.200116 4 6 0 -1.146148 -1.197192 -0.199836 5 6 0 -1.280173 -0.000508 0.466168 6 6 0 -1.135246 1.200321 -0.201002 7 1 0 1.296088 2.130814 0.306610 8 1 0 1.193516 -0.002201 1.540158 9 1 0 -1.195019 0.000575 1.540022 10 1 0 -1.250664 1.222240 -1.269004 11 1 0 -1.292545 2.133076 0.305419 12 1 0 1.254242 1.220626 -1.268266 13 1 0 1.318964 -2.133148 0.298426 14 1 0 1.241434 -1.218810 -1.270149 15 1 0 -1.243812 -1.217309 -1.269843 16 1 0 -1.322208 -2.130838 0.299202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5090358 3.6993848 2.3936894 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 228.3181927634 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) = -231.588230399 A.U. after 12 cycles Convg = 0.4758D-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 -0.006047519 -0.006005324 0.010274502 2 6 0.014708239 0.013828335 -0.016110664 3 6 -0.007691220 -0.003361528 0.003610564 4 6 -0.006710293 0.006183989 -0.001121196 5 6 0.010744017 -0.023358618 0.002331379 6 6 -0.004063351 0.012569930 0.001021388 7 1 -0.000436308 -0.001439498 0.001163934 8 1 0.002272082 0.006638033 -0.004115060 9 1 0.000760741 -0.007527001 0.002895436 10 1 -0.000565852 0.000078492 -0.000397062 11 1 -0.000086673 0.001863691 -0.000481016 12 1 -0.000609514 -0.000262770 -0.000234659 13 1 -0.001228388 -0.002916406 0.001769076 14 1 -0.000244649 0.000219518 0.000351798 15 1 -0.000245044 0.000213409 0.000355400 16 1 -0.000556269 0.003275747 -0.001313820 ------------------------------------------------------------------- Cartesian Forces: Max 0.023358618 RMS 0.006490121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010918091 RMS 0.004026992 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 --- -0.17973 0.00624 0.01660 0.01662 0.02050 Eigenvalues --- 0.02851 0.03892 0.05000 0.05494 0.05858 Eigenvalues --- 0.06304 0.06388 0.06834 0.07236 0.07243 Eigenvalues --- 0.07783 0.07841 0.07856 0.07920 0.08904 Eigenvalues --- 0.09053 0.09519 0.14107 0.15130 0.15172 Eigenvalues --- 0.15816 0.18169 0.33618 0.36023 0.36024 Eigenvalues --- 0.36024 0.36024 0.36047 0.36051 0.36058 Eigenvalues --- 0.36062 0.36356 0.38148 0.39248 0.40591 Eigenvalues --- 0.41230 0.528841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.20554 -0.00087 0.00093 0.17725 -0.00394 R6 R7 R8 R9 R10 1 -0.52638 0.00068 -0.00082 0.17705 -0.00086 R11 R12 R13 R14 R15 1 0.00066 -0.20543 -0.00356 0.00090 -0.00092 R16 A1 A2 A3 A4 1 0.61285 0.02420 0.02440 0.00222 0.01530 A5 A6 A7 A8 A9 1 -0.01165 -0.00238 0.09673 -0.02196 -0.02595 A10 A11 A12 A13 A14 1 0.00927 0.01602 -0.00193 0.09766 0.01521 A15 A16 A17 A18 A19 1 0.00896 -0.02585 -0.02200 -0.00188 0.01476 A20 A21 A22 A23 A24 1 -0.00222 -0.01148 0.02443 0.02409 0.00229 A25 A26 A27 A28 A29 1 -0.10812 -0.00052 -0.01403 -0.10710 -0.01469 A30 D1 D2 D3 D4 1 -0.00072 -0.11400 -0.11780 0.02419 0.02039 D5 D6 D7 D8 D9 1 -0.06424 -0.13225 0.00596 -0.06211 -0.13012 D10 D11 D12 D13 D14 1 0.00809 -0.00006 -0.00794 -0.00467 0.00444 D15 D16 D17 D18 D19 1 -0.00343 -0.00017 0.00793 0.00005 0.00332 D20 D21 D22 D23 D24 1 0.06272 0.06127 -0.00709 -0.00855 0.13095 D25 D26 D27 D28 D29 1 0.12950 -0.02298 0.11497 -0.01986 0.11809 D30 D31 D32 D33 D34 1 -0.05036 -0.05416 0.00006 -0.00225 -0.00118 D35 D36 D37 D38 D39 1 0.00133 -0.00099 0.00008 0.00228 -0.00003 D40 D41 D42 1 0.00104 0.05173 0.05485 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06572 -0.20554 -0.00211 -0.17973 2 R2 0.00423 -0.00087 -0.00001 0.00624 3 R3 0.00346 0.00093 -0.01741 0.01660 4 R4 -0.06534 0.17725 0.00406 0.01662 5 R5 0.00003 -0.00394 -0.00001 0.02050 6 R6 0.57472 -0.52638 -0.01298 0.02851 7 R7 -0.00414 0.00068 -0.00002 0.03892 8 R8 -0.00339 -0.00082 0.00005 0.05000 9 R9 -0.06544 0.17705 0.00003 0.05494 10 R10 -0.00341 -0.00086 -0.00001 0.05858 11 R11 -0.00418 0.00066 0.00009 0.06304 12 R12 0.06565 -0.20543 -0.00936 0.06388 13 R13 -0.00003 -0.00356 0.00240 0.06834 14 R14 0.00343 0.00090 -0.00196 0.07236 15 R15 0.00419 -0.00092 -0.00549 0.07243 16 R16 -0.57373 0.61285 0.00001 0.07783 17 A1 -0.03238 0.02420 -0.00017 0.07841 18 A2 -0.01756 0.02440 -0.00003 0.07856 19 A3 -0.01657 0.00222 0.00093 0.07920 20 A4 -0.00006 0.01530 0.00036 0.08904 21 A5 -0.01217 -0.01165 0.00002 0.09053 22 A6 0.01244 -0.00238 0.00429 0.09519 23 A7 -0.10804 0.09673 -0.00001 0.14107 24 A8 0.03295 -0.02196 0.00013 0.15130 25 A9 0.01589 -0.02595 0.00128 0.15172 26 A10 -0.04132 0.00927 -0.00943 0.15816 27 A11 -0.01028 0.01602 0.00001 0.18169 28 A12 0.01600 -0.00193 0.00811 0.33618 29 A13 -0.10946 0.09766 -0.00065 0.36023 30 A14 -0.00999 0.01521 0.00000 0.36024 31 A15 -0.04098 0.00896 -0.00004 0.36024 32 A16 0.01595 -0.02585 0.00000 0.36024 33 A17 0.03316 -0.02200 -0.00002 0.36047 34 A18 0.01601 -0.00188 -0.00036 0.36051 35 A19 0.00037 0.01476 -0.00001 0.36058 36 A20 0.01221 -0.00222 -0.00057 0.36062 37 A21 -0.01240 -0.01148 -0.00001 0.36356 38 A22 -0.01748 0.02443 -0.00235 0.38148 39 A23 -0.03224 0.02409 -0.00004 0.39248 40 A24 -0.01655 0.00229 -0.00485 0.40591 41 A25 0.10836 -0.10812 0.00003 0.41230 42 A26 0.04193 -0.00052 -0.02452 0.52884 43 A27 0.01131 -0.01403 0.000001000.00000 44 A28 0.10699 -0.10710 0.000001000.00000 45 A29 0.01156 -0.01469 0.000001000.00000 46 A30 0.04228 -0.00072 0.000001000.00000 47 D1 0.17133 -0.11400 0.000001000.00000 48 D2 0.16835 -0.11780 0.000001000.00000 49 D3 -0.01268 0.02419 0.000001000.00000 50 D4 -0.01566 0.02039 0.000001000.00000 51 D5 0.06071 -0.06424 0.000001000.00000 52 D6 0.17151 -0.13225 0.000001000.00000 53 D7 -0.01135 0.00596 0.000001000.00000 54 D8 0.05922 -0.06211 0.000001000.00000 55 D9 0.17003 -0.13012 0.000001000.00000 56 D10 -0.01284 0.00809 0.000001000.00000 57 D11 -0.00009 -0.00006 0.000001000.00000 58 D12 -0.00334 -0.00794 0.000001000.00000 59 D13 0.00318 -0.00467 0.000001000.00000 60 D14 -0.00332 0.00444 0.000001000.00000 61 D15 -0.00658 -0.00343 0.000001000.00000 62 D16 -0.00005 -0.00017 0.000001000.00000 63 D17 0.00304 0.00793 0.000001000.00000 64 D18 -0.00021 0.00005 0.000001000.00000 65 D19 0.00631 0.00332 0.000001000.00000 66 D20 -0.05834 0.06272 0.000001000.00000 67 D21 -0.05672 0.06127 0.000001000.00000 68 D22 0.01419 -0.00709 0.000001000.00000 69 D23 0.01581 -0.00855 0.000001000.00000 70 D24 -0.16960 0.13095 0.000001000.00000 71 D25 -0.16798 0.12950 0.000001000.00000 72 D26 0.00985 -0.02298 0.000001000.00000 73 D27 -0.17325 0.11497 0.000001000.00000 74 D28 0.01270 -0.01986 0.000001000.00000 75 D29 -0.17040 0.11809 0.000001000.00000 76 D30 0.06027 -0.05036 0.000001000.00000 77 D31 0.05728 -0.05416 0.000001000.00000 78 D32 0.00008 0.00006 0.000001000.00000 79 D33 -0.00411 -0.00225 0.000001000.00000 80 D34 0.00196 -0.00118 0.000001000.00000 81 D35 -0.00180 0.00133 0.000001000.00000 82 D36 -0.00599 -0.00099 0.000001000.00000 83 D37 0.00007 0.00008 0.000001000.00000 84 D38 0.00440 0.00228 0.000001000.00000 85 D39 0.00021 -0.00003 0.000001000.00000 86 D40 0.00627 0.00104 0.000001000.00000 87 D41 -0.06262 0.05173 0.000001000.00000 88 D42 -0.05977 0.05485 0.000001000.00000 RFO step: Lambda0=2.468238396D-05 Lambda=-1.68564856D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.04202518 RMS(Int)= 0.00101580 Iteration 2 RMS(Cart)= 0.00155321 RMS(Int)= 0.00020861 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00020861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 -0.00479 0.00000 -0.00210 -0.00209 2.60830 R2 2.02759 -0.00025 0.00000 0.00001 0.00001 2.02760 R3 2.03040 -0.00034 0.00000 -0.00041 -0.00041 2.03000 R4 2.60030 -0.00467 0.00000 0.00523 0.00522 2.60552 R5 2.03565 -0.00231 0.00000 0.00004 0.00004 2.03570 R6 4.32759 0.00498 0.00000 -0.11460 -0.11466 4.21293 R7 2.02802 -0.00033 0.00000 -0.00027 -0.00027 2.02775 R8 2.03079 -0.00042 0.00000 -0.00070 -0.00070 2.03010 R9 2.60040 -0.00471 0.00000 0.00520 0.00519 2.60560 R10 2.03078 -0.00042 0.00000 -0.00069 -0.00069 2.03009 R11 2.02803 -0.00034 0.00000 -0.00027 -0.00027 2.02776 R12 2.61036 -0.00475 0.00000 -0.00209 -0.00208 2.60828 R13 2.03566 -0.00231 0.00000 0.00003 0.00003 2.03570 R14 2.03041 -0.00034 0.00000 -0.00041 -0.00041 2.03000 R15 2.02760 -0.00024 0.00000 0.00001 0.00001 2.02761 R16 4.29560 0.00252 0.00000 -0.08500 -0.08495 4.21066 A1 2.10890 -0.00084 0.00000 -0.00070 -0.00106 2.10784 A2 2.07890 0.00003 0.00000 0.00022 0.00070 2.07960 A3 2.02170 0.00054 0.00000 -0.00226 -0.00238 2.01932 A4 2.10843 0.00500 0.00000 -0.00065 -0.00090 2.10753 A5 2.06273 -0.00307 0.00000 -0.00292 -0.00303 2.05970 A6 2.06633 -0.00313 0.00000 -0.00507 -0.00515 2.06118 A7 1.66892 0.00514 0.00000 0.04478 0.04435 1.71326 A8 2.11238 -0.00068 0.00000 -0.00234 -0.00263 2.10975 A9 2.08210 -0.00007 0.00000 -0.00240 -0.00194 2.08016 A10 1.73530 0.00138 0.00000 0.00013 0.00022 1.73552 A11 1.66180 -0.00710 0.00000 -0.03542 -0.03532 1.62648 A12 2.01722 0.00083 0.00000 0.00001 -0.00019 2.01703 A13 1.66912 0.00516 0.00000 0.04485 0.04442 1.71354 A14 1.66166 -0.00710 0.00000 -0.03553 -0.03543 1.62623 A15 1.73493 0.00139 0.00000 0.00031 0.00040 1.73533 A16 2.08212 -0.00006 0.00000 -0.00240 -0.00194 2.08018 A17 2.11242 -0.00068 0.00000 -0.00237 -0.00267 2.10974 A18 2.01729 0.00083 0.00000 -0.00001 -0.00021 2.01708 A19 2.10832 0.00500 0.00000 -0.00063 -0.00088 2.10744 A20 2.06650 -0.00316 0.00000 -0.00511 -0.00519 2.06131 A21 2.06270 -0.00305 0.00000 -0.00289 -0.00301 2.05970 A22 2.07894 0.00002 0.00000 0.00020 0.00068 2.07962 A23 2.10875 -0.00082 0.00000 -0.00061 -0.00096 2.10779 A24 2.02158 0.00054 0.00000 -0.00224 -0.00236 2.01922 A25 1.67452 0.00564 0.00000 0.03935 0.03900 1.71351 A26 1.71821 0.00198 0.00000 0.00561 0.00559 1.72380 A27 1.67901 -0.00725 0.00000 -0.04020 -0.04011 1.63890 A28 1.67508 0.00560 0.00000 0.03916 0.03880 1.71387 A29 1.67872 -0.00724 0.00000 -0.04016 -0.04006 1.63866 A30 1.71850 0.00197 0.00000 0.00552 0.00549 1.72399 D1 -3.08320 -0.00492 0.00000 -0.04576 -0.04584 -3.12904 D2 0.38364 -0.00012 0.00000 -0.01501 -0.01500 0.36863 D3 -0.36119 -0.00554 0.00000 -0.05372 -0.05376 -0.41495 D4 3.10565 -0.00074 0.00000 -0.02298 -0.02292 3.08272 D5 -1.39021 0.01092 0.00000 0.07437 0.07452 -1.31569 D6 3.06820 0.00611 0.00000 0.04584 0.04596 3.11416 D7 0.34122 0.00566 0.00000 0.05890 0.05891 0.40013 D8 1.42548 0.00612 0.00000 0.04395 0.04405 1.46953 D9 -0.39929 0.00132 0.00000 0.01542 0.01548 -0.38381 D10 -3.12627 0.00087 0.00000 0.02849 0.02843 -3.09784 D11 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D12 2.09801 -0.00041 0.00000 -0.00108 -0.00156 2.09645 D13 -2.14246 -0.00095 0.00000 -0.00929 -0.00960 -2.15206 D14 2.14338 0.00095 0.00000 0.00928 0.00958 2.15296 D15 -2.04226 0.00054 0.00000 0.00820 0.00803 -2.03423 D16 0.00045 0.00000 0.00000 -0.00001 -0.00002 0.00044 D17 -2.09706 0.00041 0.00000 0.00107 0.00154 -2.09552 D18 0.00049 0.00000 0.00000 -0.00002 -0.00002 0.00047 D19 2.04320 -0.00053 0.00000 -0.00823 -0.00806 2.03514 D20 1.38902 -0.01089 0.00000 -0.07417 -0.07433 1.31470 D21 -1.42680 -0.00610 0.00000 -0.04377 -0.04386 -1.47066 D22 -0.34236 -0.00564 0.00000 -0.05863 -0.05864 -0.40100 D23 3.12500 -0.00085 0.00000 -0.02822 -0.02817 3.09682 D24 -3.06969 -0.00607 0.00000 -0.04539 -0.04551 -3.11519 D25 0.39768 -0.00128 0.00000 -0.01498 -0.01504 0.38263 D26 0.36126 0.00553 0.00000 0.05367 0.05371 0.41497 D27 3.08261 0.00495 0.00000 0.04598 0.04606 3.12868 D28 -3.10541 0.00073 0.00000 0.02293 0.02288 -3.08254 D29 -0.38406 0.00014 0.00000 0.01524 0.01523 -0.36883 D30 1.39288 -0.01067 0.00000 -0.07741 -0.07749 1.31539 D31 -1.42347 -0.00587 0.00000 -0.04666 -0.04665 -1.47012 D32 0.00044 -0.00001 0.00000 -0.00006 -0.00006 0.00039 D33 -2.09790 0.00026 0.00000 -0.00016 0.00031 -2.09759 D34 2.13743 0.00093 0.00000 0.01003 0.01038 2.14782 D35 -2.13651 -0.00093 0.00000 -0.01008 -0.01044 -2.14695 D36 2.04834 -0.00067 0.00000 -0.01019 -0.01008 2.03826 D37 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D38 2.09869 -0.00026 0.00000 0.00011 -0.00035 2.09834 D39 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D40 -2.04750 0.00067 0.00000 0.01020 0.01009 -2.03742 D41 -1.39282 0.01067 0.00000 0.07743 0.07750 -1.31531 D42 1.42370 0.00587 0.00000 0.04669 0.04667 1.47037 Item Value Threshold Converged? Maximum Force 0.010918 0.000450 NO RMS Force 0.004027 0.000300 NO Maximum Displacement 0.162208 0.001800 NO RMS Displacement 0.041917 0.001200 NO Predicted change in Energy=-6.885450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040361 -0.485432 0.151185 2 6 0 0.042563 0.289102 1.290624 3 6 0 1.198351 0.316474 2.041917 4 6 0 0.983474 -1.672456 3.025868 5 6 0 -0.209763 -2.049742 2.447084 6 6 0 -0.254394 -2.473529 1.134271 7 1 0 -0.935682 -0.498095 -0.439990 8 1 0 -0.876299 0.595696 1.761950 9 1 0 -1.124555 -1.703243 2.898248 10 1 0 0.634481 -2.873947 0.683126 11 1 0 -1.180868 -2.778401 0.687112 12 1 0 0.862309 -0.755750 -0.364643 13 1 0 1.273711 0.937030 2.914067 14 1 0 2.130955 0.053308 1.578156 15 1 0 1.904835 -2.041898 2.615166 16 1 0 1.024477 -1.365618 4.053287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380254 0.000000 3 C 2.398401 1.378780 0.000000 4 C 3.274304 2.782821 2.229389 0.000000 5 C 2.783328 2.621308 2.783149 1.378822 0.000000 6 C 2.228183 2.782941 3.273897 2.398369 1.380241 7 H 1.072962 2.138147 3.373053 4.132125 3.357047 8 H 2.112390 1.077244 2.111994 3.193863 2.812831 9 H 3.194510 2.813548 3.195066 2.112112 1.077244 10 H 2.538381 3.274798 3.513267 2.655902 2.122171 11 H 2.616426 3.357170 4.132122 3.373021 2.138105 12 H 1.074227 2.122171 2.655959 3.514341 3.275601 13 H 3.373974 2.138013 1.073040 2.627957 3.367428 14 H 2.653507 2.121239 1.074282 2.528012 3.264477 15 H 3.503938 3.264357 2.527776 1.074276 2.121282 16 H 4.139445 3.366683 2.627788 1.073043 2.138051 6 7 8 9 10 6 C 0.000000 7 H 2.616255 0.000000 8 H 3.193883 2.459359 0.000000 9 H 2.112377 3.554137 2.576417 0.000000 10 H 1.074228 3.061286 3.935065 3.061294 0.000000 11 H 1.072964 2.555440 3.554233 2.459321 1.817866 12 H 2.538609 1.817921 3.061301 3.935966 2.374128 13 H 4.139407 4.265056 2.463011 3.566927 4.461979 14 H 3.503117 3.712307 3.061298 3.927653 3.407247 15 H 2.653606 4.448128 3.926778 3.061376 2.457414 16 H 3.373964 4.978389 3.565098 2.463015 3.712834 11 12 13 14 15 11 H 0.000000 12 H 3.061353 0.000000 13 H 4.978827 3.712774 0.000000 14 H 4.447551 2.457337 1.816725 0.000000 15 H 3.712330 3.408855 3.059685 2.348703 0.000000 16 H 4.265048 4.462772 2.581109 3.060051 1.816749 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 1.114787 1.198848 -0.196155 2 6 0 1.310487 -0.001124 0.457198 3 6 0 1.114165 -1.199553 -0.195688 4 6 0 -1.115224 -1.198676 -0.195405 5 6 0 -1.310821 0.000196 0.456973 6 6 0 -1.113396 1.199692 -0.196707 7 1 0 1.278543 2.131589 0.308252 8 1 0 1.287564 -0.000410 1.534198 9 1 0 -1.288852 0.001347 1.533993 10 1 0 -1.185962 1.229952 -1.268054 11 1 0 -1.276896 2.132775 0.307154 12 1 0 1.188166 1.229438 -1.267436 13 1 0 1.289821 -2.133448 0.302708 14 1 0 1.173807 -1.227856 -1.267940 15 1 0 -1.174896 -1.227437 -1.267637 16 1 0 -1.291288 -2.132247 0.303461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5165357 3.7463265 2.4077612 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 228.8402105825 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) = -231.595069174 A.U. after 12 cycles Convg = 0.4152D-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 -0.004897778 -0.003826213 0.007960390 2 6 0.011364924 0.008137774 -0.011680669 3 6 -0.006447121 -0.004466164 0.003869533 4 6 -0.005252462 0.006809821 -0.001715189 5 6 0.008797531 -0.015936630 0.000261908 6 6 -0.003487485 0.009302756 0.001417885 7 1 -0.000286077 -0.000516188 0.000678496 8 1 0.002048991 0.005254696 -0.003435711 9 1 0.000828277 -0.006141931 0.002205291 10 1 -0.000579539 -0.000879393 0.000084871 11 1 -0.000137944 0.000903233 -0.000025890 12 1 -0.000416472 0.000685101 -0.000693230 13 1 -0.000861579 -0.001289283 0.000815081 14 1 0.000085502 0.001572938 -0.000247264 15 1 -0.000206240 -0.001127618 0.001088842 16 1 -0.000552528 0.001517100 -0.000584343 ------------------------------------------------------------------- Cartesian Forces: Max 0.015936630 RMS 0.004833033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007558624 RMS 0.002813035 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 --- -0.17984 0.00617 0.01593 0.01729 0.02065 Eigenvalues --- 0.02855 0.03983 0.05169 0.05346 0.05910 Eigenvalues --- 0.06351 0.06599 0.06867 0.06995 0.07119 Eigenvalues --- 0.07876 0.07932 0.07996 0.08024 0.08797 Eigenvalues --- 0.09182 0.09696 0.14659 0.14998 0.15022 Eigenvalues --- 0.15762 0.18476 0.33529 0.36023 0.36024 Eigenvalues --- 0.36024 0.36024 0.36047 0.36051 0.36058 Eigenvalues --- 0.36062 0.36356 0.38148 0.39246 0.40547 Eigenvalues --- 0.41256 0.527421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.20511 -0.00086 0.00092 0.17693 -0.00394 R6 R7 R8 R9 R10 1 -0.53373 0.00068 -0.00083 0.17675 -0.00087 R11 R12 R13 R14 R15 1 0.00066 -0.20499 -0.00356 0.00090 -0.00091 R16 A1 A2 A3 A4 1 0.61185 0.02555 0.02357 0.00219 0.01496 A5 A6 A7 A8 A9 1 -0.01174 -0.00222 0.09602 -0.02356 -0.02573 A10 A11 A12 A13 A14 1 0.01139 0.01483 -0.00219 0.09697 0.01401 A15 A16 A17 A18 A19 1 0.01107 -0.02565 -0.02360 -0.00216 0.01441 A20 A21 A22 A23 A24 1 -0.00207 -0.01157 0.02358 0.02544 0.00225 A25 A26 A27 A28 A29 1 -0.10494 -0.00167 -0.01514 -0.10390 -0.01579 A30 D1 D2 D3 D4 1 -0.00189 -0.11468 -0.11720 0.02215 0.01963 D5 D6 D7 D8 D9 1 -0.05891 -0.12886 0.00878 -0.05827 -0.12822 D10 D11 D12 D13 D14 1 0.00942 -0.00002 -0.00913 -0.00674 0.00656 D15 D16 D17 D18 D19 1 -0.00255 -0.00016 0.00915 0.00003 0.00242 D20 D21 D22 D23 D24 1 0.05742 0.05743 -0.00989 -0.00987 0.12760 D25 D26 D27 D28 D29 1 0.12762 -0.02096 0.11563 -0.01910 0.11749 D30 D31 D32 D33 D34 1 -0.05171 -0.05423 0.00002 -0.00397 -0.00271 D35 D36 D37 D38 D39 1 0.00281 -0.00118 0.00008 0.00396 -0.00003 D40 D41 D42 1 0.00124 0.05305 0.05491 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06530 -0.20511 -0.00010 -0.17984 2 R2 0.00419 -0.00086 -0.00001 0.00617 3 R3 0.00342 0.00092 -0.00007 0.01593 4 R4 -0.06537 0.17693 -0.01315 0.01729 5 R5 0.00003 -0.00394 -0.00002 0.02065 6 R6 0.57508 -0.53373 0.00899 0.02855 7 R7 -0.00418 0.00068 -0.00001 0.03983 8 R8 -0.00342 -0.00083 0.00003 0.05169 9 R9 -0.06549 0.17675 0.00006 0.05346 10 R10 -0.00345 -0.00087 0.00000 0.05910 11 R11 -0.00422 0.00066 0.00001 0.06351 12 R12 0.06521 -0.20499 -0.00277 0.06599 13 R13 -0.00003 -0.00356 -0.00279 0.06867 14 R14 0.00340 0.00090 0.00008 0.06995 15 R15 0.00415 -0.00091 0.00608 0.07119 16 R16 -0.57592 0.61185 0.00000 0.07876 17 A1 -0.03520 0.02555 0.00013 0.07932 18 A2 -0.01660 0.02357 -0.00001 0.07996 19 A3 -0.01579 0.00219 0.00193 0.08024 20 A4 -0.00041 0.01496 0.00000 0.08797 21 A5 -0.01160 -0.01174 0.00008 0.09182 22 A6 0.01186 -0.00222 0.00283 0.09696 23 A7 -0.10675 0.09602 -0.00001 0.14659 24 A8 0.03591 -0.02356 0.00007 0.14998 25 A9 0.01570 -0.02573 0.00079 0.15022 26 A10 -0.04258 0.01139 -0.00631 0.15762 27 A11 -0.01102 0.01483 0.00001 0.18476 28 A12 0.01558 -0.00219 0.00550 0.33529 29 A13 -0.10818 0.09697 -0.00032 0.36023 30 A14 -0.01073 0.01401 -0.00001 0.36024 31 A15 -0.04221 0.01107 -0.00002 0.36024 32 A16 0.01577 -0.02565 0.00002 0.36024 33 A17 0.03612 -0.02360 -0.00004 0.36047 34 A18 0.01560 -0.00216 -0.00018 0.36051 35 A19 0.00010 0.01441 -0.00003 0.36058 36 A20 0.01159 -0.00207 -0.00029 0.36062 37 A21 -0.01186 -0.01157 0.00000 0.36356 38 A22 -0.01649 0.02358 -0.00163 0.38148 39 A23 -0.03506 0.02544 0.00003 0.39246 40 A24 -0.01576 0.00225 -0.00336 0.40547 41 A25 0.10906 -0.10494 0.00001 0.41256 42 A26 0.04226 -0.00167 -0.01714 0.52742 43 A27 0.00980 -0.01514 0.000001000.00000 44 A28 0.10766 -0.10390 0.000001000.00000 45 A29 0.01006 -0.01579 0.000001000.00000 46 A30 0.04263 -0.00189 0.000001000.00000 47 D1 0.16901 -0.11468 0.000001000.00000 48 D2 0.16708 -0.11720 0.000001000.00000 49 D3 -0.01425 0.02215 0.000001000.00000 50 D4 -0.01617 0.01963 0.000001000.00000 51 D5 0.06132 -0.05891 0.000001000.00000 52 D6 0.17212 -0.12886 0.000001000.00000 53 D7 -0.01048 0.00878 0.000001000.00000 54 D8 0.05859 -0.05827 0.000001000.00000 55 D9 0.16939 -0.12822 0.000001000.00000 56 D10 -0.01321 0.00942 0.000001000.00000 57 D11 -0.00014 -0.00002 0.000001000.00000 58 D12 -0.00211 -0.00913 0.000001000.00000 59 D13 0.00545 -0.00674 0.000001000.00000 60 D14 -0.00564 0.00656 0.000001000.00000 61 D15 -0.00761 -0.00255 0.000001000.00000 62 D16 -0.00005 -0.00016 0.000001000.00000 63 D17 0.00177 0.00915 0.000001000.00000 64 D18 -0.00020 0.00003 0.000001000.00000 65 D19 0.00736 0.00242 0.000001000.00000 66 D20 -0.05898 0.05742 0.000001000.00000 67 D21 -0.05610 0.05743 0.000001000.00000 68 D22 0.01330 -0.00989 0.000001000.00000 69 D23 0.01619 -0.00987 0.000001000.00000 70 D24 -0.17021 0.12760 0.000001000.00000 71 D25 -0.16733 0.12762 0.000001000.00000 72 D26 0.01145 -0.02096 0.000001000.00000 73 D27 -0.17089 0.11563 0.000001000.00000 74 D28 0.01321 -0.01910 0.000001000.00000 75 D29 -0.16912 0.11749 0.000001000.00000 76 D30 0.05744 -0.05171 0.000001000.00000 77 D31 0.05552 -0.05423 0.000001000.00000 78 D32 0.00014 0.00002 0.000001000.00000 79 D33 -0.00255 -0.00397 0.000001000.00000 80 D34 0.00492 -0.00271 0.000001000.00000 81 D35 -0.00472 0.00281 0.000001000.00000 82 D36 -0.00741 -0.00118 0.000001000.00000 83 D37 0.00007 0.00008 0.000001000.00000 84 D38 0.00289 0.00396 0.000001000.00000 85 D39 0.00020 -0.00003 0.000001000.00000 86 D40 0.00768 0.00124 0.000001000.00000 87 D41 -0.05974 0.05305 0.000001000.00000 88 D42 -0.05798 0.05491 0.000001000.00000 RFO step: Lambda0=5.962154136D-08 Lambda=-1.00866604D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.03725523 RMS(Int)= 0.00094337 Iteration 2 RMS(Cart)= 0.00144179 RMS(Int)= 0.00019096 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00019096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60830 -0.00376 0.00000 -0.00162 -0.00161 2.60669 R2 2.02760 -0.00013 0.00000 0.00009 0.00009 2.02770 R3 2.03000 -0.00019 0.00000 -0.00025 -0.00025 2.02975 R4 2.60552 -0.00324 0.00000 0.00277 0.00276 2.60828 R5 2.03570 -0.00176 0.00000 0.00032 0.00032 2.03602 R6 4.21293 0.00334 0.00000 -0.10076 -0.10079 4.11214 R7 2.02775 -0.00014 0.00000 -0.00001 -0.00001 2.02774 R8 2.03010 -0.00020 0.00000 -0.00036 -0.00036 2.02974 R9 2.60560 -0.00327 0.00000 0.00276 0.00275 2.60835 R10 2.03009 -0.00021 0.00000 -0.00036 -0.00036 2.02973 R11 2.02776 -0.00015 0.00000 -0.00001 -0.00001 2.02774 R12 2.60828 -0.00373 0.00000 -0.00163 -0.00163 2.60665 R13 2.03570 -0.00176 0.00000 0.00032 0.00032 2.03601 R14 2.03000 -0.00019 0.00000 -0.00025 -0.00025 2.02975 R15 2.02761 -0.00013 0.00000 0.00009 0.00009 2.02770 R16 4.21066 0.00287 0.00000 -0.08267 -0.08264 4.12802 A1 2.10784 -0.00076 0.00000 -0.00369 -0.00422 2.10362 A2 2.07960 0.00001 0.00000 -0.00172 -0.00146 2.07814 A3 2.01932 0.00026 0.00000 -0.00418 -0.00420 2.01512 A4 2.10753 0.00328 0.00000 -0.00431 -0.00454 2.10299 A5 2.05970 -0.00207 0.00000 -0.00078 -0.00083 2.05887 A6 2.06118 -0.00208 0.00000 -0.00248 -0.00251 2.05867 A7 1.71326 0.00346 0.00000 0.04157 0.04119 1.75445 A8 2.10975 -0.00071 0.00000 -0.00547 -0.00595 2.10380 A9 2.08016 -0.00012 0.00000 -0.00389 -0.00379 2.07637 A10 1.73552 0.00146 0.00000 0.00607 0.00620 1.74172 A11 1.62648 -0.00408 0.00000 -0.01915 -0.01901 1.60747 A12 2.01703 0.00039 0.00000 -0.00322 -0.00333 2.01370 A13 1.71354 0.00346 0.00000 0.04153 0.04114 1.75468 A14 1.62623 -0.00407 0.00000 -0.01917 -0.01902 1.60721 A15 1.73533 0.00148 0.00000 0.00625 0.00639 1.74172 A16 2.08018 -0.00012 0.00000 -0.00389 -0.00379 2.07639 A17 2.10974 -0.00072 0.00000 -0.00549 -0.00598 2.10377 A18 2.01708 0.00039 0.00000 -0.00324 -0.00335 2.01373 A19 2.10744 0.00329 0.00000 -0.00428 -0.00449 2.10295 A20 2.06131 -0.00209 0.00000 -0.00250 -0.00254 2.05877 A21 2.05970 -0.00205 0.00000 -0.00078 -0.00084 2.05886 A22 2.07962 0.00000 0.00000 -0.00174 -0.00147 2.07815 A23 2.10779 -0.00075 0.00000 -0.00364 -0.00416 2.10363 A24 2.01922 0.00027 0.00000 -0.00415 -0.00417 2.01505 A25 1.71351 0.00358 0.00000 0.03834 0.03799 1.75150 A26 1.72380 0.00184 0.00000 0.01116 0.01119 1.73499 A27 1.63890 -0.00446 0.00000 -0.02834 -0.02820 1.61070 A28 1.71387 0.00356 0.00000 0.03815 0.03780 1.75167 A29 1.63866 -0.00444 0.00000 -0.02824 -0.02810 1.61056 A30 1.72399 0.00183 0.00000 0.01106 0.01109 1.73508 D1 -3.12904 -0.00316 0.00000 -0.03619 -0.03632 3.11782 D2 0.36863 -0.00002 0.00000 -0.01200 -0.01205 0.35658 D3 -0.41495 -0.00439 0.00000 -0.06268 -0.06269 -0.47764 D4 3.08272 -0.00125 0.00000 -0.03850 -0.03842 3.04430 D5 -1.31569 0.00756 0.00000 0.07193 0.07203 -1.24366 D6 3.11416 0.00372 0.00000 0.03874 0.03891 -3.13012 D7 0.40013 0.00480 0.00000 0.07302 0.07298 0.47311 D8 1.46953 0.00441 0.00000 0.04805 0.04810 1.51763 D9 -0.38381 0.00058 0.00000 0.01487 0.01497 -0.36884 D10 -3.09784 0.00165 0.00000 0.04914 0.04905 -3.04879 D11 0.00046 0.00000 0.00000 -0.00002 -0.00002 0.00044 D12 2.09645 -0.00042 0.00000 -0.00167 -0.00192 2.09453 D13 -2.15206 -0.00068 0.00000 -0.00817 -0.00852 -2.16059 D14 2.15296 0.00068 0.00000 0.00813 0.00847 2.16143 D15 -2.03423 0.00026 0.00000 0.00648 0.00656 -2.02767 D16 0.00044 0.00000 0.00000 -0.00003 -0.00003 0.00040 D17 -2.09552 0.00042 0.00000 0.00162 0.00187 -2.09365 D18 0.00047 0.00000 0.00000 -0.00003 -0.00003 0.00044 D19 2.03514 -0.00026 0.00000 -0.00654 -0.00663 2.02850 D20 1.31470 -0.00754 0.00000 -0.07167 -0.07178 1.24292 D21 -1.47066 -0.00440 0.00000 -0.04780 -0.04785 -1.51852 D22 -0.40100 -0.00478 0.00000 -0.07271 -0.07268 -0.47368 D23 3.09682 -0.00164 0.00000 -0.04885 -0.04875 3.04807 D24 -3.11519 -0.00369 0.00000 -0.03830 -0.03846 3.12953 D25 0.38263 -0.00055 0.00000 -0.01443 -0.01454 0.36809 D26 0.41497 0.00439 0.00000 0.06258 0.06258 0.47754 D27 3.12868 0.00317 0.00000 0.03631 0.03643 -3.11808 D28 -3.08254 0.00124 0.00000 0.03839 0.03831 -3.04423 D29 -0.36883 0.00003 0.00000 0.01212 0.01217 -0.35666 D30 1.31539 -0.00749 0.00000 -0.07367 -0.07373 1.24166 D31 -1.47012 -0.00434 0.00000 -0.04948 -0.04947 -1.51958 D32 0.00039 -0.00001 0.00000 -0.00004 -0.00004 0.00035 D33 -2.09759 0.00032 0.00000 0.00136 0.00171 -2.09588 D34 2.14782 0.00069 0.00000 0.00976 0.01021 2.15802 D35 -2.14695 -0.00070 0.00000 -0.00984 -0.01029 -2.15723 D36 2.03826 -0.00037 0.00000 -0.00844 -0.00854 2.02972 D37 0.00048 0.00000 0.00000 -0.00004 -0.00004 0.00044 D38 2.09834 -0.00033 0.00000 -0.00141 -0.00176 2.09658 D39 0.00036 0.00000 0.00000 -0.00001 -0.00001 0.00035 D40 -2.03742 0.00037 0.00000 0.00839 0.00848 -2.02893 D41 -1.31531 0.00749 0.00000 0.07356 0.07362 -1.24169 D42 1.47037 0.00434 0.00000 0.04938 0.04936 1.51973 Item Value Threshold Converged? Maximum Force 0.007559 0.000450 NO RMS Force 0.002813 0.000300 NO Maximum Displacement 0.166511 0.001800 NO RMS Displacement 0.037149 0.001200 NO Predicted change in Energy=-4.477832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045778 -0.503084 0.164005 2 6 0 0.054768 0.311953 1.272314 3 6 0 1.191890 0.293486 2.054416 4 6 0 0.982202 -1.647890 3.014775 5 6 0 -0.203205 -2.079725 2.454866 6 6 0 -0.255622 -2.452183 1.127758 7 1 0 -0.938084 -0.505115 -0.431930 8 1 0 -0.856958 0.677181 1.715243 9 1 0 -1.123397 -1.791357 2.935394 10 1 0 0.632728 -2.828947 0.655988 11 1 0 -1.181388 -2.767477 0.686281 12 1 0 0.850578 -0.803640 -0.345793 13 1 0 1.266673 0.919508 2.922692 14 1 0 2.127228 0.014759 1.605946 15 1 0 1.910210 -1.996481 2.601316 16 1 0 1.021386 -1.347488 4.044157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379400 0.000000 3 C 2.395830 1.380243 0.000000 4 C 3.239478 2.781598 2.176051 0.000000 5 C 2.785431 2.680505 2.781866 1.380279 0.000000 6 C 2.184454 2.785263 3.239242 2.395816 1.379380 7 H 1.073011 2.134902 3.369937 4.107702 3.369427 8 H 2.111251 1.077415 2.111881 3.236858 2.928305 9 H 3.240604 2.928792 3.237784 2.111974 1.077413 10 H 2.472258 3.252561 3.466677 2.660997 2.120396 11 H 2.586476 3.369630 4.107766 3.369939 2.134887 12 H 1.074095 2.120408 2.661049 3.467492 3.253082 13 H 3.369963 2.135786 1.073032 2.584750 3.372655 14 H 2.658817 2.120076 1.074091 2.461764 3.246297 15 H 3.463613 3.246195 2.461510 1.074087 2.120118 16 H 4.111866 3.372122 2.584751 1.073035 2.135799 6 7 8 9 10 6 C 0.000000 7 H 2.586398 0.000000 8 H 3.240319 2.452501 0.000000 9 H 2.111226 3.609382 2.766485 0.000000 10 H 1.074096 3.008524 3.954001 3.058801 0.000000 11 H 1.073012 2.535325 3.609666 2.452486 1.815410 12 H 2.472392 1.815447 3.058820 3.954535 2.269999 13 H 4.111869 4.259576 2.454885 3.614053 4.426144 14 H 3.463010 3.717438 3.058777 3.949183 3.350017 15 H 2.658922 4.420129 3.948521 3.058833 2.471692 16 H 3.369939 4.958273 3.612659 2.454887 3.718261 11 12 13 14 15 11 H 0.000000 12 H 3.008441 0.000000 13 H 4.958669 3.718247 0.000000 14 H 4.419678 2.471618 1.814648 0.000000 15 H 3.717496 3.351290 3.003401 2.254539 0.000000 16 H 4.259568 4.426805 2.541087 3.003910 1.814660 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 -1.092516 -1.197641 -0.191168 2 6 0 -1.340150 0.000220 0.446446 3 6 0 -1.087842 1.198185 -0.190966 4 6 0 1.088209 1.197908 -0.190663 5 6 0 1.340355 -0.000382 0.446277 6 6 0 1.091938 -1.197905 -0.191624 7 1 0 -1.267913 -2.129195 0.311620 8 1 0 -1.382806 0.000143 1.523016 9 1 0 1.383679 -0.000888 1.522818 10 1 0 1.134405 -1.236495 -1.264187 11 1 0 1.267412 -2.129709 0.310675 12 1 0 -1.135594 -1.236597 -1.263692 13 1 0 -1.270311 2.130379 0.308150 14 1 0 -1.127075 1.235006 -1.263708 15 1 0 1.127464 1.235187 -1.263385 16 1 0 1.270775 2.129857 0.308879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5386614 3.7802852 2.4182835 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 229.3555372975 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) = -231.599518749 A.U. after 14 cycles Convg = 0.1389D-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 -0.004099482 -0.001450228 0.004376561 2 6 0.007300510 0.003296016 -0.007419851 3 6 -0.004014215 -0.003261449 0.004134959 4 6 -0.003039209 0.005874488 -0.000395394 5 6 0.005992631 -0.009028648 -0.001291543 6 6 -0.003403918 0.004971424 0.001160772 7 1 -0.000234738 -0.000091048 0.000148602 8 1 0.001924276 0.003655940 -0.002791213 9 1 0.001030210 -0.004674178 0.001335162 10 1 -0.000563755 -0.001424605 0.000386747 11 1 -0.000205467 0.000219940 -0.000003862 12 1 -0.000279717 0.001242230 -0.000934764 13 1 -0.000343763 -0.000206040 0.000349244 14 1 0.000306356 0.002100814 -0.000470581 15 1 -0.000100909 -0.001663709 0.001390720 16 1 -0.000268810 0.000439053 0.000024440 ------------------------------------------------------------------- Cartesian Forces: Max 0.009028648 RMS 0.003117438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004544376 RMS 0.001799989 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 --- -0.17994 0.00610 0.01523 0.01668 0.02078 Eigenvalues --- 0.02904 0.04081 0.05172 0.05263 0.06065 Eigenvalues --- 0.06400 0.06482 0.06766 0.06809 0.07220 Eigenvalues --- 0.07931 0.08041 0.08118 0.08182 0.08646 Eigenvalues --- 0.09486 0.09891 0.14882 0.14891 0.15211 Eigenvalues --- 0.15815 0.18753 0.33430 0.36023 0.36024 Eigenvalues --- 0.36024 0.36024 0.36047 0.36051 0.36058 Eigenvalues --- 0.36063 0.36356 0.38137 0.39267 0.40536 Eigenvalues --- 0.41293 0.525831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.20446 -0.00083 0.00092 0.17677 -0.00393 R6 R7 R8 R9 R10 1 -0.54356 0.00071 -0.00084 0.17659 -0.00088 R11 R12 R13 R14 R15 1 0.00069 -0.20433 -0.00354 0.00089 -0.00087 R16 A1 A2 A3 A4 1 0.60813 0.02744 0.02368 0.00255 0.01449 A5 A6 A7 A8 A9 1 -0.01188 -0.00206 0.09653 -0.02608 -0.02683 A10 A11 A12 A13 A14 1 0.01372 0.01380 -0.00347 0.09749 0.01298 A15 A16 A17 A18 A19 1 0.01339 -0.02677 -0.02612 -0.00344 0.01393 A20 A21 A22 A23 A24 1 -0.00191 -0.01171 0.02367 0.02732 0.00260 A25 A26 A27 A28 A29 1 -0.10116 -0.00234 -0.01670 -0.10010 -0.01735 A30 D1 D2 D3 D4 1 -0.00258 -0.11582 -0.11680 0.01795 0.01697 D5 D6 D7 D8 D9 1 -0.05204 -0.12447 0.01359 -0.05315 -0.12558 D10 D11 D12 D13 D14 1 0.01248 0.00002 -0.00987 -0.00898 0.00884 D15 D16 D17 D18 D19 1 -0.00106 -0.00016 0.00992 0.00002 0.00092 D20 D21 D22 D23 D24 1 0.05059 0.05233 -0.01465 -0.01292 0.12327 D25 D26 D27 D28 D29 1 0.12501 -0.01679 0.11676 -0.01644 0.11710 D30 D31 D32 D33 D34 1 -0.05495 -0.05592 -0.00003 -0.00507 -0.00385 D35 D36 D37 D38 D39 1 0.00391 -0.00113 0.00008 0.00502 -0.00002 D40 D41 D42 1 0.00119 0.05626 0.05660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06495 -0.20446 0.00143 -0.17994 2 R2 0.00417 -0.00083 -0.00001 0.00610 3 R3 0.00340 0.00092 0.00004 0.01523 4 R4 -0.06519 0.17677 0.00851 0.01668 5 R5 0.00003 -0.00393 -0.00002 0.02078 6 R6 0.57540 -0.54356 0.00526 0.02904 7 R7 -0.00420 0.00071 -0.00001 0.04081 8 R8 -0.00344 -0.00084 0.00009 0.05172 9 R9 -0.06532 0.17659 0.00001 0.05263 10 R10 -0.00347 -0.00088 0.00000 0.06065 11 R11 -0.00424 0.00069 0.00000 0.06400 12 R12 0.06483 -0.20433 0.00017 0.06482 13 R13 -0.00002 -0.00354 0.00000 0.06766 14 R14 0.00338 0.00089 0.00009 0.06809 15 R15 0.00413 -0.00087 0.00301 0.07220 16 R16 -0.57782 0.60813 0.00000 0.07931 17 A1 -0.03893 0.02744 0.00008 0.08041 18 A2 -0.01694 0.02368 0.00000 0.08118 19 A3 -0.01600 0.00255 0.00146 0.08182 20 A4 -0.00057 0.01449 0.00000 0.08646 21 A5 -0.01100 -0.01188 -0.00003 0.09486 22 A6 0.01122 -0.00206 0.00185 0.09891 23 A7 -0.10611 0.09653 0.00002 0.14882 24 A8 0.03965 -0.02608 0.00041 0.14891 25 A9 0.01703 -0.02683 -0.00001 0.15211 26 A10 -0.04370 0.01372 -0.00277 0.15815 27 A11 -0.01142 0.01380 0.00000 0.18753 28 A12 0.01624 -0.00347 0.00480 0.33430 29 A13 -0.10754 0.09749 -0.00018 0.36023 30 A14 -0.01116 0.01298 0.00003 0.36024 31 A15 -0.04331 0.01339 -0.00001 0.36024 32 A16 0.01715 -0.02677 0.00007 0.36024 33 A17 0.03986 -0.02612 -0.00005 0.36047 34 A18 0.01627 -0.00344 0.00006 0.36051 35 A19 0.00000 0.01393 -0.00004 0.36058 36 A20 0.01091 -0.00191 0.00011 0.36063 37 A21 -0.01130 -0.01171 0.00000 0.36356 38 A22 -0.01679 0.02367 -0.00139 0.38137 39 A23 -0.03877 0.02732 0.00002 0.39267 40 A24 -0.01596 0.00260 -0.00471 0.40536 41 A25 0.10955 -0.10116 0.00005 0.41293 42 A26 0.04288 -0.00234 -0.01064 0.52583 43 A27 0.00899 -0.01670 0.000001000.00000 44 A28 0.10812 -0.10010 0.000001000.00000 45 A29 0.00924 -0.01735 0.000001000.00000 46 A30 0.04327 -0.00258 0.000001000.00000 47 D1 0.16709 -0.11582 0.000001000.00000 48 D2 0.16573 -0.11680 0.000001000.00000 49 D3 -0.01520 0.01795 0.000001000.00000 50 D4 -0.01656 0.01697 0.000001000.00000 51 D5 0.06132 -0.05204 0.000001000.00000 52 D6 0.17173 -0.12447 0.000001000.00000 53 D7 -0.00977 0.01359 0.000001000.00000 54 D8 0.05796 -0.05315 0.000001000.00000 55 D9 0.16837 -0.12558 0.000001000.00000 56 D10 -0.01313 0.01248 0.000001000.00000 57 D11 -0.00019 0.00002 0.000001000.00000 58 D12 -0.00125 -0.00987 0.000001000.00000 59 D13 0.00760 -0.00898 0.000001000.00000 60 D14 -0.00783 0.00884 0.000001000.00000 61 D15 -0.00890 -0.00106 0.000001000.00000 62 D16 -0.00004 -0.00016 0.000001000.00000 63 D17 0.00087 0.00992 0.000001000.00000 64 D18 -0.00020 0.00002 0.000001000.00000 65 D19 0.00866 0.00092 0.000001000.00000 66 D20 -0.05902 0.05059 0.000001000.00000 67 D21 -0.05548 0.05233 0.000001000.00000 68 D22 0.01257 -0.01465 0.000001000.00000 69 D23 0.01611 -0.01292 0.000001000.00000 70 D24 -0.16984 0.12327 0.000001000.00000 71 D25 -0.16630 0.12501 0.000001000.00000 72 D26 0.01242 -0.01679 0.000001000.00000 73 D27 -0.16894 0.11676 0.000001000.00000 74 D28 0.01360 -0.01644 0.000001000.00000 75 D29 -0.16776 0.11710 0.000001000.00000 76 D30 0.05539 -0.05495 0.000001000.00000 77 D31 0.05403 -0.05592 0.000001000.00000 78 D32 0.00019 -0.00003 0.000001000.00000 79 D33 -0.00115 -0.00507 0.000001000.00000 80 D34 0.00780 -0.00385 0.000001000.00000 81 D35 -0.00755 0.00391 0.000001000.00000 82 D36 -0.00889 -0.00113 0.000001000.00000 83 D37 0.00006 0.00008 0.000001000.00000 84 D38 0.00154 0.00502 0.000001000.00000 85 D39 0.00020 -0.00002 0.000001000.00000 86 D40 0.00916 0.00119 0.000001000.00000 87 D41 -0.05766 0.05626 0.000001000.00000 88 D42 -0.05649 0.05660 0.000001000.00000 RFO step: Lambda0=1.133605662D-05 Lambda=-4.75874764D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.03174758 RMS(Int)= 0.00079504 Iteration 2 RMS(Cart)= 0.00115121 RMS(Int)= 0.00021760 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00021760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60669 -0.00175 0.00000 0.00339 0.00340 2.61009 R2 2.02770 0.00011 0.00000 0.00088 0.00088 2.02858 R3 2.02975 -0.00014 0.00000 -0.00034 -0.00034 2.02941 R4 2.60828 -0.00059 0.00000 0.00529 0.00528 2.61356 R5 2.03602 -0.00154 0.00000 -0.00041 -0.00041 2.03560 R6 4.11214 0.00251 0.00000 -0.08291 -0.08293 4.02921 R7 2.02774 0.00014 0.00000 0.00093 0.00093 2.02867 R8 2.02974 -0.00008 0.00000 -0.00012 -0.00012 2.02962 R9 2.60835 -0.00060 0.00000 0.00526 0.00525 2.61360 R10 2.02973 -0.00008 0.00000 -0.00011 -0.00011 2.02962 R11 2.02774 0.00014 0.00000 0.00093 0.00093 2.02867 R12 2.60665 -0.00173 0.00000 0.00340 0.00340 2.61005 R13 2.03601 -0.00154 0.00000 -0.00042 -0.00042 2.03560 R14 2.02975 -0.00014 0.00000 -0.00034 -0.00034 2.02941 R15 2.02770 0.00011 0.00000 0.00088 0.00088 2.02858 R16 4.12802 0.00341 0.00000 -0.08023 -0.08021 4.04781 A1 2.10362 -0.00047 0.00000 -0.00467 -0.00522 2.09840 A2 2.07814 -0.00009 0.00000 -0.00433 -0.00436 2.07378 A3 2.01512 0.00002 0.00000 -0.00717 -0.00728 2.00784 A4 2.10299 0.00340 0.00000 0.00262 0.00235 2.10534 A5 2.05887 -0.00195 0.00000 -0.00297 -0.00289 2.05597 A6 2.05867 -0.00187 0.00000 -0.00351 -0.00342 2.05525 A7 1.75445 0.00171 0.00000 0.03337 0.03281 1.78727 A8 2.10380 -0.00051 0.00000 -0.00647 -0.00692 2.09688 A9 2.07637 -0.00019 0.00000 -0.00505 -0.00530 2.07107 A10 1.74172 0.00134 0.00000 0.00922 0.00949 1.75122 A11 1.60747 -0.00167 0.00000 -0.00183 -0.00164 1.60583 A12 2.01370 0.00003 0.00000 -0.00727 -0.00749 2.00621 A13 1.75468 0.00171 0.00000 0.03325 0.03269 1.78738 A14 1.60721 -0.00166 0.00000 -0.00175 -0.00156 1.60565 A15 1.74172 0.00135 0.00000 0.00936 0.00964 1.75136 A16 2.07639 -0.00019 0.00000 -0.00506 -0.00530 2.07109 A17 2.10377 -0.00051 0.00000 -0.00648 -0.00694 2.09683 A18 2.01373 0.00003 0.00000 -0.00729 -0.00751 2.00622 A19 2.10295 0.00341 0.00000 0.00266 0.00240 2.10535 A20 2.05877 -0.00188 0.00000 -0.00355 -0.00347 2.05530 A21 2.05886 -0.00194 0.00000 -0.00299 -0.00291 2.05595 A22 2.07815 -0.00010 0.00000 -0.00433 -0.00437 2.07378 A23 2.10363 -0.00046 0.00000 -0.00465 -0.00519 2.09844 A24 2.01505 0.00002 0.00000 -0.00713 -0.00724 2.00781 A25 1.75150 0.00162 0.00000 0.03301 0.03247 1.78397 A26 1.73499 0.00153 0.00000 0.01428 0.01445 1.74944 A27 1.61070 -0.00202 0.00000 -0.01220 -0.01200 1.59870 A28 1.75167 0.00161 0.00000 0.03284 0.03229 1.78396 A29 1.61056 -0.00201 0.00000 -0.01207 -0.01187 1.59869 A30 1.73508 0.00152 0.00000 0.01417 0.01435 1.74942 D1 3.11782 -0.00176 0.00000 -0.02651 -0.02675 3.09107 D2 0.35658 -0.00011 0.00000 -0.01449 -0.01460 0.34198 D3 -0.47764 -0.00310 0.00000 -0.06845 -0.06841 -0.54605 D4 3.04430 -0.00144 0.00000 -0.05643 -0.05626 2.98804 D5 -1.24366 0.00450 0.00000 0.06441 0.06458 -1.17908 D6 -3.13012 0.00189 0.00000 0.03289 0.03316 -3.09696 D7 0.47311 0.00350 0.00000 0.08048 0.08041 0.55352 D8 1.51763 0.00283 0.00000 0.05250 0.05255 1.57018 D9 -0.36884 0.00022 0.00000 0.02098 0.02113 -0.34770 D10 -3.04879 0.00183 0.00000 0.06857 0.06838 -2.98041 D11 0.00044 0.00000 0.00000 -0.00008 -0.00009 0.00036 D12 2.09453 -0.00033 0.00000 -0.00073 -0.00079 2.09374 D13 -2.16059 -0.00048 0.00000 -0.00737 -0.00759 -2.16818 D14 2.16143 0.00048 0.00000 0.00721 0.00743 2.16886 D15 -2.02767 0.00015 0.00000 0.00657 0.00673 -2.02094 D16 0.00040 0.00000 0.00000 -0.00008 -0.00008 0.00032 D17 -2.09365 0.00033 0.00000 0.00055 0.00061 -2.09304 D18 0.00044 0.00000 0.00000 -0.00009 -0.00009 0.00034 D19 2.02850 -0.00015 0.00000 -0.00674 -0.00690 2.02161 D20 1.24292 -0.00449 0.00000 -0.06408 -0.06426 1.17866 D21 -1.51852 -0.00282 0.00000 -0.05214 -0.05218 -1.57070 D22 -0.47368 -0.00349 0.00000 -0.08018 -0.08011 -0.55379 D23 3.04807 -0.00182 0.00000 -0.06823 -0.06804 2.98004 D24 3.12953 -0.00187 0.00000 -0.03248 -0.03276 3.09677 D25 0.36809 -0.00021 0.00000 -0.02054 -0.02069 0.34741 D26 0.47754 0.00309 0.00000 0.06835 0.06831 0.54585 D27 -3.11808 0.00176 0.00000 0.02659 0.02683 -3.09125 D28 -3.04423 0.00144 0.00000 0.05628 0.05611 -2.98811 D29 -0.35666 0.00011 0.00000 0.01452 0.01464 -0.34202 D30 1.24166 -0.00454 0.00000 -0.06449 -0.06465 1.17701 D31 -1.51958 -0.00289 0.00000 -0.05247 -0.05250 -1.57208 D32 0.00035 -0.00001 0.00000 -0.00006 -0.00005 0.00030 D33 -2.09588 0.00032 0.00000 0.00223 0.00243 -2.09345 D34 2.15802 0.00052 0.00000 0.01020 0.01056 2.16858 D35 -2.15723 -0.00053 0.00000 -0.01036 -0.01072 -2.16796 D36 2.02972 -0.00020 0.00000 -0.00807 -0.00824 2.02148 D37 0.00044 0.00000 0.00000 -0.00011 -0.00011 0.00033 D38 2.09658 -0.00032 0.00000 -0.00235 -0.00254 2.09404 D39 0.00035 0.00000 0.00000 -0.00006 -0.00006 0.00029 D40 -2.02893 0.00020 0.00000 0.00790 0.00808 -2.02086 D41 -1.24169 0.00454 0.00000 0.06433 0.06449 -1.17720 D42 1.51973 0.00288 0.00000 0.05227 0.05230 1.57203 Item Value Threshold Converged? Maximum Force 0.004544 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.158103 0.001800 NO RMS Displacement 0.031678 0.001200 NO Predicted change in Energy=-2.369751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053746 -0.521483 0.173280 2 6 0 0.069703 0.327809 1.255489 3 6 0 1.187809 0.275985 2.067862 4 6 0 0.982466 -1.626285 3.008782 5 6 0 -0.192609 -2.104846 2.458303 6 6 0 -0.259517 -2.432726 1.118274 7 1 0 -0.944569 -0.507876 -0.425554 8 1 0 -0.831378 0.749494 1.668507 9 1 0 -1.114512 -1.875021 2.965866 10 1 0 0.623290 -2.802251 0.631037 11 1 0 -1.186817 -2.759657 0.687478 12 1 0 0.834640 -0.837646 -0.340632 13 1 0 1.257254 0.911119 2.930553 14 1 0 2.129578 0.000487 1.631157 15 1 0 1.917187 -1.968613 2.605490 16 1 0 1.014451 -1.334991 4.041537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381199 0.000000 3 C 2.401427 1.383039 0.000000 4 C 3.214715 2.779506 2.132166 0.000000 5 C 2.783460 2.726422 2.779633 1.383058 0.000000 6 C 2.142010 2.783481 3.214590 2.401435 1.381180 7 H 1.073478 2.133782 3.373218 4.093772 3.381182 8 H 2.110876 1.077195 2.112064 3.275774 3.029696 9 H 3.279607 3.029887 3.276266 2.112114 1.077193 10 H 2.422772 3.239394 3.443644 2.676859 2.119190 11 H 2.560796 3.381409 4.093829 3.373244 2.133787 12 H 1.073915 2.119201 2.676891 3.444181 3.239610 13 H 3.372480 2.134565 1.073524 2.553438 3.379522 14 H 2.676707 2.119281 1.074029 2.420766 3.241782 15 H 3.448827 3.241797 2.420590 1.074028 2.119307 16 H 4.094661 3.379277 2.553564 1.073526 2.134549 6 7 8 9 10 6 C 0.000000 7 H 2.560811 0.000000 8 H 3.279681 2.445175 0.000000 9 H 2.110840 3.660560 2.941323 0.000000 10 H 1.073917 2.972999 3.975839 3.054691 0.000000 11 H 1.073478 2.523499 3.660996 2.445170 1.811488 12 H 2.422781 1.811503 3.054712 3.975961 2.201927 13 H 4.094661 4.257350 2.445663 3.659111 4.413479 14 H 3.448384 3.733480 3.054451 3.977826 3.335339 15 H 2.676799 4.417084 3.977518 3.054476 2.503515 16 H 3.372459 4.947402 3.658337 2.445646 3.733279 11 12 13 14 15 11 H 0.000000 12 H 2.972781 0.000000 13 H 4.947673 3.733287 0.000000 14 H 4.416719 2.503455 1.810699 0.000000 15 H 3.733546 3.336260 2.972210 2.207213 0.000000 16 H 4.257342 4.413965 2.517587 2.972700 1.810701 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 1.071093 -1.200528 0.185194 2 6 0 1.363185 -0.000221 -0.432590 3 6 0 1.066028 1.200894 0.185323 4 6 0 -1.066137 1.200856 0.185036 5 6 0 -1.363237 -0.000479 -0.432521 6 6 0 -1.070918 -1.200575 0.185522 7 1 0 1.261789 -2.128589 -0.319477 8 1 0 1.470502 0.000077 -1.504426 9 1 0 -1.470821 -0.000522 -1.504328 10 1 0 -1.100705 -1.251391 1.257822 11 1 0 -1.261710 -2.128812 -0.318787 12 1 0 1.101222 -1.251658 1.257468 13 1 0 1.258715 2.128760 -0.319048 14 1 0 1.103506 1.251796 1.257490 15 1 0 -1.103707 1.252123 1.257181 16 1 0 -1.258872 2.128529 -0.319675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5421568 3.8128716 2.4197912 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 229.6066449277 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) = -231.601894578 A.U. after 14 cycles Convg = 0.1840D-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 -0.002076462 0.001786583 0.002226970 2 6 0.003955087 0.000534248 -0.004193583 3 6 -0.002559966 -0.001176823 0.001901764 4 6 -0.002152116 0.002624383 0.000007291 5 6 0.003444002 -0.004295775 -0.001787954 6 6 -0.002154054 0.001046572 0.002572965 7 1 -0.000166047 0.000239106 0.000123483 8 1 0.001318730 0.001817774 -0.001682809 9 1 0.000841663 -0.002619126 0.000518093 10 1 -0.000256477 -0.001332166 0.000311027 11 1 -0.000195594 -0.000012506 0.000251263 12 1 0.000001797 0.001075394 -0.000881171 13 1 -0.000252843 0.000314785 -0.000086819 14 1 0.000416113 0.001369946 -0.000351907 15 1 0.000142334 -0.001161658 0.000899205 16 1 -0.000306167 -0.000210736 0.000172180 ------------------------------------------------------------------- Cartesian Forces: Max 0.004295775 RMS 0.001704114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004222504 RMS 0.001104981 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 --- -0.17997 0.00606 0.01462 0.01714 0.02081 Eigenvalues --- 0.02908 0.04151 0.05001 0.05307 0.06224 Eigenvalues --- 0.06321 0.06449 0.06635 0.06769 0.07254 Eigenvalues --- 0.07917 0.08131 0.08214 0.08332 0.08629 Eigenvalues --- 0.09768 0.10071 0.14835 0.14839 0.15673 Eigenvalues --- 0.15840 0.19026 0.33311 0.36024 0.36024 Eigenvalues --- 0.36024 0.36024 0.36047 0.36051 0.36058 Eigenvalues --- 0.36063 0.36356 0.38128 0.39275 0.40465 Eigenvalues --- 0.41359 0.523881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.20364 -0.00076 0.00091 0.17673 -0.00391 R6 R7 R8 R9 R10 1 -0.55442 0.00078 -0.00083 0.17655 -0.00087 R11 R12 R13 R14 R15 1 0.00076 -0.20350 -0.00353 0.00089 -0.00080 R16 A1 A2 A3 A4 1 0.60284 0.02939 0.02452 0.00307 0.01412 A5 A6 A7 A8 A9 1 -0.01222 -0.00175 0.09781 -0.02915 -0.02904 A10 A11 A12 A13 A14 1 0.01643 0.01347 -0.00571 0.09875 0.01266 A15 A16 A17 A18 A19 1 0.01611 -0.02900 -0.02918 -0.00568 0.01356 A20 A21 A22 A23 A24 1 -0.00159 -0.01204 0.02449 0.02926 0.00313 A25 A26 A27 A28 A29 1 -0.09725 -0.00250 -0.01744 -0.09620 -0.01808 A30 D1 D2 D3 D4 1 -0.00275 -0.11680 -0.11668 0.01163 0.01176 D5 D6 D7 D8 D9 1 -0.04384 -0.11943 0.02070 -0.04624 -0.12184 D10 D11 D12 D13 D14 1 0.01829 0.00005 -0.01008 -0.01107 0.01095 D15 D16 D17 D18 D19 1 0.00082 -0.00017 0.01015 0.00002 -0.00097 D20 D21 D22 D23 D24 1 0.04244 0.04547 -0.02171 -0.01869 0.11828 D25 D26 D27 D28 D29 1 0.12131 -0.01050 0.11773 -0.01124 0.11698 D30 D31 D32 D33 D34 1 -0.05889 -0.05876 -0.00006 -0.00550 -0.00451 D35 D36 D37 D38 D39 1 0.00453 -0.00091 0.00008 0.00541 -0.00003 D40 D41 D42 1 0.00097 0.06017 0.05943 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 -0.20364 0.00223 -0.17997 2 R2 0.00418 -0.00076 -0.00001 0.00606 3 R3 0.00341 0.00091 0.00001 0.01462 4 R4 -0.06480 0.17673 0.00402 0.01714 5 R5 0.00003 -0.00391 -0.00001 0.02081 6 R6 0.57673 -0.55442 0.00225 0.02908 7 R7 -0.00420 0.00078 0.00000 0.04151 8 R8 -0.00344 -0.00083 0.00011 0.05001 9 R9 -0.06493 0.17655 0.00000 0.05307 10 R10 -0.00346 -0.00087 0.00003 0.06224 11 R11 -0.00424 0.00076 -0.00073 0.06321 12 R12 0.06453 -0.20350 0.00000 0.06449 13 R13 -0.00003 -0.00353 0.00000 0.06635 14 R14 0.00339 0.00089 0.00002 0.06769 15 R15 0.00414 -0.00080 0.00037 0.07254 16 R16 -0.57916 0.60284 0.00000 0.07917 17 A1 -0.04303 0.02939 0.00016 0.08131 18 A2 -0.01859 0.02452 0.00000 0.08214 19 A3 -0.01715 0.00307 0.00021 0.08332 20 A4 -0.00052 0.01412 0.00000 0.08629 21 A5 -0.01031 -0.01222 -0.00011 0.09768 22 A6 0.01052 -0.00175 0.00125 0.10071 23 A7 -0.10625 0.09781 0.00017 0.14835 24 A8 0.04348 -0.02915 0.00002 0.14839 25 A9 0.01947 -0.02904 -0.00003 0.15673 26 A10 -0.04495 0.01643 -0.00174 0.15840 27 A11 -0.01086 0.01347 0.00000 0.19026 28 A12 0.01775 -0.00571 0.00311 0.33311 29 A13 -0.10768 0.09875 0.00024 0.36024 30 A14 -0.01061 0.01266 0.00005 0.36024 31 A15 -0.04454 0.01611 0.00005 0.36024 32 A16 0.01964 -0.02900 0.00012 0.36024 33 A17 0.04369 -0.02918 -0.00005 0.36047 34 A18 0.01779 -0.00568 0.00005 0.36051 35 A19 0.00011 0.01356 -0.00004 0.36058 36 A20 0.01018 -0.00159 0.00010 0.36063 37 A21 -0.01064 -0.01204 0.00000 0.36356 38 A22 -0.01841 0.02449 -0.00116 0.38128 39 A23 -0.04285 0.02926 0.00002 0.39275 40 A24 -0.01711 0.00313 -0.00264 0.40465 41 A25 0.10943 -0.09725 0.00001 0.41359 42 A26 0.04401 -0.00250 -0.00760 0.52388 43 A27 0.00879 -0.01744 0.000001000.00000 44 A28 0.10799 -0.09620 0.000001000.00000 45 A29 0.00903 -0.01808 0.000001000.00000 46 A30 0.04442 -0.00275 0.000001000.00000 47 D1 0.16580 -0.11680 0.000001000.00000 48 D2 0.16436 -0.11668 0.000001000.00000 49 D3 -0.01527 0.01163 0.000001000.00000 50 D4 -0.01671 0.01176 0.000001000.00000 51 D5 0.05958 -0.04384 0.000001000.00000 52 D6 0.17002 -0.11943 0.000001000.00000 53 D7 -0.00983 0.02070 0.000001000.00000 54 D8 0.05648 -0.04624 0.000001000.00000 55 D9 0.16692 -0.12184 0.000001000.00000 56 D10 -0.01293 0.01829 0.000001000.00000 57 D11 -0.00023 0.00005 0.000001000.00000 58 D12 -0.00073 -0.01008 0.000001000.00000 59 D13 0.00950 -0.01107 0.000001000.00000 60 D14 -0.00977 0.01095 0.000001000.00000 61 D15 -0.01028 0.00082 0.000001000.00000 62 D16 -0.00004 -0.00017 0.000001000.00000 63 D17 0.00031 0.01015 0.000001000.00000 64 D18 -0.00020 0.00002 0.000001000.00000 65 D19 0.01004 -0.00097 0.000001000.00000 66 D20 -0.05732 0.04244 0.000001000.00000 67 D21 -0.05401 0.04547 0.000001000.00000 68 D22 0.01260 -0.02171 0.000001000.00000 69 D23 0.01590 -0.01869 0.000001000.00000 70 D24 -0.16815 0.11828 0.000001000.00000 71 D25 -0.16484 0.12131 0.000001000.00000 72 D26 0.01251 -0.01050 0.000001000.00000 73 D27 -0.16764 0.11773 0.000001000.00000 74 D28 0.01375 -0.01124 0.000001000.00000 75 D29 -0.16640 0.11698 0.000001000.00000 76 D30 0.05401 -0.05889 0.000001000.00000 77 D31 0.05257 -0.05876 0.000001000.00000 78 D32 0.00023 -0.00006 0.000001000.00000 79 D33 -0.00007 -0.00550 0.000001000.00000 80 D34 0.01024 -0.00451 0.000001000.00000 81 D35 -0.00996 0.00453 0.000001000.00000 82 D36 -0.01026 -0.00091 0.000001000.00000 83 D37 0.00005 0.00008 0.000001000.00000 84 D38 0.00050 0.00541 0.000001000.00000 85 D39 0.00020 -0.00003 0.000001000.00000 86 D40 0.01051 0.00097 0.000001000.00000 87 D41 -0.05626 0.06017 0.000001000.00000 88 D42 -0.05502 0.05943 0.000001000.00000 RFO step: Lambda0=2.764217520D-05 Lambda=-1.25183922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02226036 RMS(Int)= 0.00041971 Iteration 2 RMS(Cart)= 0.00059050 RMS(Int)= 0.00014288 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61009 -0.00196 0.00000 0.00267 0.00266 2.61275 R2 2.02858 0.00007 0.00000 0.00072 0.00072 2.02930 R3 2.02941 0.00011 0.00000 0.00056 0.00056 2.02997 R4 2.61356 -0.00057 0.00000 0.00060 0.00060 2.61417 R5 2.03560 -0.00104 0.00000 -0.00004 -0.00004 2.03556 R6 4.02921 0.00246 0.00000 -0.03658 -0.03657 3.99264 R7 2.02867 0.00010 0.00000 0.00083 0.00083 2.02950 R8 2.02962 0.00016 0.00000 0.00090 0.00090 2.03052 R9 2.61360 -0.00058 0.00000 0.00059 0.00060 2.61420 R10 2.02962 0.00016 0.00000 0.00091 0.00091 2.03053 R11 2.02867 0.00010 0.00000 0.00083 0.00083 2.02950 R12 2.61005 -0.00195 0.00000 0.00266 0.00266 2.61271 R13 2.03560 -0.00104 0.00000 -0.00004 -0.00004 2.03556 R14 2.02941 0.00011 0.00000 0.00056 0.00056 2.02997 R15 2.02858 0.00007 0.00000 0.00072 0.00072 2.02930 R16 4.04781 0.00422 0.00000 -0.05176 -0.05176 3.99605 A1 2.09840 -0.00040 0.00000 -0.00831 -0.00869 2.08971 A2 2.07378 -0.00006 0.00000 -0.00426 -0.00453 2.06925 A3 2.00784 -0.00001 0.00000 -0.00706 -0.00730 2.00054 A4 2.10534 0.00218 0.00000 0.00065 0.00049 2.10583 A5 2.05597 -0.00119 0.00000 -0.00117 -0.00111 2.05487 A6 2.05525 -0.00115 0.00000 -0.00129 -0.00124 2.05401 A7 1.78727 0.00071 0.00000 0.02106 0.02079 1.80806 A8 2.09688 -0.00050 0.00000 -0.00889 -0.00911 2.08777 A9 2.07107 -0.00007 0.00000 -0.00206 -0.00232 2.06875 A10 1.75122 0.00100 0.00000 0.00755 0.00775 1.75896 A11 1.60583 -0.00054 0.00000 0.00689 0.00696 1.61279 A12 2.00621 -0.00001 0.00000 -0.00665 -0.00684 1.99937 A13 1.78738 0.00070 0.00000 0.02095 0.02068 1.80805 A14 1.60565 -0.00054 0.00000 0.00702 0.00709 1.61274 A15 1.75136 0.00100 0.00000 0.00756 0.00775 1.75911 A16 2.07109 -0.00006 0.00000 -0.00208 -0.00234 2.06875 A17 2.09683 -0.00050 0.00000 -0.00888 -0.00910 2.08773 A18 2.00622 -0.00002 0.00000 -0.00665 -0.00684 1.99937 A19 2.10535 0.00218 0.00000 0.00066 0.00051 2.10586 A20 2.05530 -0.00116 0.00000 -0.00132 -0.00127 2.05403 A21 2.05595 -0.00118 0.00000 -0.00118 -0.00112 2.05482 A22 2.07378 -0.00007 0.00000 -0.00424 -0.00451 2.06927 A23 2.09844 -0.00040 0.00000 -0.00832 -0.00870 2.08974 A24 2.00781 -0.00001 0.00000 -0.00702 -0.00726 2.00055 A25 1.78397 0.00047 0.00000 0.02388 0.02361 1.80758 A26 1.74944 0.00106 0.00000 0.01244 0.01262 1.76207 A27 1.59870 -0.00057 0.00000 0.00399 0.00409 1.60279 A28 1.78396 0.00047 0.00000 0.02377 0.02349 1.80746 A29 1.59869 -0.00057 0.00000 0.00410 0.00420 1.60289 A30 1.74942 0.00106 0.00000 0.01238 0.01257 1.76199 D1 3.09107 -0.00081 0.00000 -0.01581 -0.01602 3.07505 D2 0.34198 -0.00006 0.00000 -0.01042 -0.01056 0.33142 D3 -0.54605 -0.00186 0.00000 -0.06170 -0.06163 -0.60768 D4 2.98804 -0.00112 0.00000 -0.05631 -0.05617 2.93187 D5 -1.17908 0.00217 0.00000 0.04583 0.04588 -1.13319 D6 -3.09696 0.00066 0.00000 0.02574 0.02592 -3.07104 D7 0.55352 0.00192 0.00000 0.06575 0.06570 0.61922 D8 1.57018 0.00141 0.00000 0.04047 0.04045 1.61063 D9 -0.34770 -0.00010 0.00000 0.02038 0.02049 -0.32722 D10 -2.98041 0.00116 0.00000 0.06039 0.06027 -2.92014 D11 0.00036 0.00000 0.00000 -0.00016 -0.00016 0.00019 D12 2.09374 -0.00010 0.00000 0.00310 0.00313 2.09687 D13 -2.16818 -0.00011 0.00000 -0.00121 -0.00127 -2.16945 D14 2.16886 0.00010 0.00000 0.00091 0.00096 2.16982 D15 -2.02094 0.00001 0.00000 0.00417 0.00425 -2.01669 D16 0.00032 0.00000 0.00000 -0.00014 -0.00014 0.00018 D17 -2.09304 0.00009 0.00000 -0.00343 -0.00346 -2.09650 D18 0.00034 0.00000 0.00000 -0.00017 -0.00017 0.00018 D19 2.02161 -0.00001 0.00000 -0.00448 -0.00456 2.01704 D20 1.17866 -0.00216 0.00000 -0.04549 -0.04554 1.13312 D21 -1.57070 -0.00140 0.00000 -0.04003 -0.04001 -1.61072 D22 -0.55379 -0.00192 0.00000 -0.06550 -0.06545 -0.61923 D23 2.98004 -0.00116 0.00000 -0.06004 -0.05992 2.92012 D24 3.09677 -0.00066 0.00000 -0.02547 -0.02564 3.07113 D25 0.34741 0.00010 0.00000 -0.02001 -0.02011 0.32729 D26 0.54585 0.00187 0.00000 0.06167 0.06160 0.60745 D27 -3.09125 0.00081 0.00000 0.01588 0.01608 -3.07516 D28 -2.98811 0.00111 0.00000 0.05618 0.05604 -2.93207 D29 -0.34202 0.00006 0.00000 0.01038 0.01052 -0.33150 D30 1.17701 -0.00228 0.00000 -0.04419 -0.04427 1.13274 D31 -1.57208 -0.00153 0.00000 -0.03880 -0.03881 -1.61089 D32 0.00030 0.00000 0.00000 -0.00008 -0.00008 0.00022 D33 -2.09345 0.00015 0.00000 -0.00051 -0.00048 -2.09393 D34 2.16858 0.00015 0.00000 0.00434 0.00448 2.17306 D35 -2.16796 -0.00015 0.00000 -0.00457 -0.00472 -2.17268 D36 2.02148 0.00000 0.00000 -0.00500 -0.00512 2.01636 D37 0.00033 0.00000 0.00000 -0.00016 -0.00016 0.00017 D38 2.09404 -0.00015 0.00000 0.00032 0.00030 2.09434 D39 0.00029 0.00000 0.00000 -0.00010 -0.00010 0.00019 D40 -2.02086 0.00000 0.00000 0.00474 0.00486 -2.01600 D41 -1.17720 0.00228 0.00000 0.04410 0.04418 -1.13302 D42 1.57203 0.00153 0.00000 0.03861 0.03862 1.61064 Item Value Threshold Converged? Maximum Force 0.004223 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.119971 0.001800 NO RMS Displacement 0.022260 0.001200 NO Predicted change in Energy=-6.448401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058697 -0.533120 0.179801 2 6 0 0.081901 0.340497 1.242173 3 6 0 1.185207 0.268224 2.073540 4 6 0 0.981881 -1.616854 3.005809 5 6 0 -0.183880 -2.124889 2.461179 6 6 0 -0.261881 -2.419926 1.112694 7 1 0 -0.949664 -0.504431 -0.418972 8 1 0 -0.809344 0.802816 1.632356 9 1 0 -1.104979 -1.938507 2.987614 10 1 0 0.613790 -2.797405 0.618080 11 1 0 -1.191993 -2.755555 0.693867 12 1 0 0.823473 -0.849246 -0.345338 13 1 0 1.246286 0.911163 2.931617 14 1 0 2.134479 0.004356 1.644794 15 1 0 1.922566 -1.961099 2.616998 16 1 0 1.004087 -1.332524 4.041215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382609 0.000000 3 C 2.403268 1.383357 0.000000 4 C 3.200563 2.784169 2.112814 0.000000 5 C 2.784616 2.763104 2.784179 1.383373 0.000000 6 C 2.114618 2.784759 3.200537 2.403280 1.382586 7 H 1.073859 2.130125 3.371541 4.086255 3.392282 8 H 2.111424 1.077172 2.111555 3.309027 3.106382 9 H 3.309627 3.106301 3.309100 2.111581 1.077170 10 H 2.402356 3.243274 3.441361 2.688949 2.117916 11 H 2.547124 3.392489 4.086296 3.371564 2.130123 12 H 1.074212 2.117926 2.688970 3.441584 3.243234 13 H 3.370671 2.129711 1.073963 2.542889 3.388849 14 H 2.691673 2.118530 1.074507 2.410221 3.251916 15 H 3.450284 3.252005 2.410171 1.074508 2.118542 16 H 4.084002 3.388814 2.543018 1.073965 2.129700 6 7 8 9 10 6 C 0.000000 7 H 2.547188 0.000000 8 H 3.309959 2.436500 0.000000 9 H 2.111375 3.699396 3.072292 0.000000 10 H 1.074212 2.962700 4.001957 3.050666 0.000000 11 H 1.073858 2.522835 3.699890 2.436476 1.807856 12 H 2.402267 1.807853 3.050684 4.001748 2.183453 13 H 4.084018 4.248829 2.434221 3.694888 4.416558 14 H 3.450045 3.745655 3.050210 4.008986 3.349105 15 H 2.691702 4.425913 4.008999 3.050228 2.531399 16 H 3.370661 4.939246 3.694700 2.434224 3.743804 11 12 13 14 15 11 H 0.000000 12 H 2.962443 0.000000 13 H 4.939388 3.743827 0.000000 14 H 4.425696 2.531402 1.807511 0.000000 15 H 3.745674 3.349576 2.967529 2.202976 0.000000 16 H 4.248826 4.416789 2.514756 2.967805 1.807513 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 -1.057200 1.201748 0.180750 2 6 0 -1.381581 0.000321 -0.421711 3 6 0 -1.056490 -1.201520 0.181260 4 6 0 1.056324 -1.201712 0.181059 5 6 0 1.381522 0.000200 -0.421746 6 6 0 1.057418 1.201568 0.180928 7 1 0 -1.261225 2.124992 -0.328335 8 1 0 -1.536234 -0.000266 -1.487723 9 1 0 1.536057 -0.000200 -1.487773 10 1 0 1.091801 1.264183 1.252763 11 1 0 1.261610 2.124877 -0.327970 12 1 0 -1.091652 1.264574 1.252570 13 1 0 -1.257517 -2.123834 -0.330914 14 1 0 -1.101504 -1.266809 1.252836 15 1 0 1.101472 -1.267197 1.252618 16 1 0 1.257240 -2.123946 -0.331308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5521051 3.8147341 2.4136830 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 229.6149772609 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) = -231.602573290 A.U. after 14 cycles Convg = 0.1815D-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 -0.001143265 0.002721031 -0.000601977 2 6 0.001447592 -0.001385736 -0.000935300 3 6 -0.000630793 0.001963707 0.000549900 4 6 -0.000919823 -0.000634414 0.001818971 5 6 0.001591341 -0.000166295 -0.001519903 6 6 -0.001643830 -0.001876511 0.001663180 7 1 -0.000175686 0.000086505 -0.000054248 8 1 0.000805863 0.000292531 -0.000752429 9 1 0.000678340 -0.000905260 -0.000154609 10 1 -0.000019158 -0.000378066 -0.000020168 11 1 -0.000192796 -0.000064056 0.000021539 12 1 0.000044275 0.000210165 -0.000311750 13 1 0.000040726 0.000321034 -0.000054144 14 1 0.000042866 -0.000210448 0.000180949 15 1 0.000092513 0.000256994 -0.000049793 16 1 -0.000018166 -0.000231180 0.000219783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721031 RMS 0.000916036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002788776 RMS 0.000640692 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 --- -0.17973 0.00603 0.01419 0.01656 0.02082 Eigenvalues --- 0.03008 0.04211 0.04879 0.05339 0.06160 Eigenvalues --- 0.06238 0.06491 0.06683 0.06795 0.07217 Eigenvalues --- 0.07900 0.08194 0.08272 0.08416 0.08660 Eigenvalues --- 0.09969 0.10206 0.14809 0.14820 0.15913 Eigenvalues --- 0.15993 0.19202 0.33176 0.36024 0.36024 Eigenvalues --- 0.36024 0.36024 0.36047 0.36051 0.36058 Eigenvalues --- 0.36063 0.36356 0.38120 0.39308 0.40374 Eigenvalues --- 0.41417 0.521371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.20293 -0.00069 0.00095 0.17669 -0.00383 R6 R7 R8 R9 R10 1 -0.56246 0.00086 -0.00077 0.17651 -0.00081 R11 R12 R13 R14 R15 1 0.00084 -0.20279 -0.00345 0.00092 -0.00073 R16 A1 A2 A3 A4 1 0.59807 0.03067 0.02584 0.00360 0.01362 A5 A6 A7 A8 A9 1 -0.01235 -0.00132 0.09920 -0.03191 -0.03116 A10 A11 A12 A13 A14 1 0.01874 0.01399 -0.00799 0.10013 0.01321 A15 A16 A17 A18 A19 1 0.01841 -0.03114 -0.03192 -0.00795 0.01305 A20 A21 A22 A23 A24 1 -0.00117 -0.01217 0.02580 0.03052 0.00366 A25 A26 A27 A28 A29 1 -0.09420 -0.00234 -0.01685 -0.09315 -0.01749 A30 D1 D2 D3 D4 1 -0.00260 -0.11739 -0.11678 0.00456 0.00516 D5 D6 D7 D8 D9 1 -0.03716 -0.11490 0.02796 -0.04020 -0.11795 D10 D11 D12 D13 D14 1 0.02491 0.00006 -0.00959 -0.01217 0.01205 D15 D16 D17 D18 D19 1 0.00240 -0.00018 0.00965 0.00001 -0.00258 D20 D21 D22 D23 D24 1 0.03582 0.03948 -0.02892 -0.02526 0.11381 D25 D26 D27 D28 D29 1 0.11747 -0.00343 0.11831 -0.00466 0.11708 D30 D31 D32 D33 D34 1 -0.06264 -0.06203 -0.00009 -0.00541 -0.00482 D35 D36 D37 D38 D39 1 0.00480 -0.00052 0.00007 0.00528 -0.00004 D40 D41 D42 1 0.00055 0.06391 0.06268 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06452 -0.20293 0.00127 -0.17973 2 R2 0.00421 -0.00069 0.00000 0.00603 3 R3 0.00344 0.00095 0.00000 0.01419 4 R4 -0.06439 0.17669 -0.00066 0.01656 5 R5 0.00003 -0.00383 0.00000 0.02082 6 R6 0.57890 -0.56246 0.00002 0.03008 7 R7 -0.00417 0.00086 0.00000 0.04211 8 R8 -0.00341 -0.00077 -0.00040 0.04879 9 R9 -0.06452 0.17651 0.00000 0.05339 10 R10 -0.00344 -0.00081 0.00015 0.06160 11 R11 -0.00421 0.00084 -0.00001 0.06238 12 R12 0.06439 -0.20279 0.00000 0.06491 13 R13 -0.00003 -0.00345 0.00000 0.06683 14 R14 0.00341 0.00092 -0.00036 0.06795 15 R15 0.00417 -0.00073 0.00013 0.07217 16 R16 -0.57896 0.59807 0.00000 0.07900 17 A1 -0.04648 0.03067 0.00031 0.08194 18 A2 -0.02115 0.02584 0.00000 0.08272 19 A3 -0.01887 0.00360 0.00036 0.08416 20 A4 -0.00031 0.01362 0.00000 0.08660 21 A5 -0.00973 -0.01235 -0.00022 0.09969 22 A6 0.01006 -0.00132 0.00009 0.10206 23 A7 -0.10727 0.09920 -0.00001 0.14809 24 A8 0.04624 -0.03191 0.00000 0.14820 25 A9 0.02183 -0.03116 0.00061 0.15913 26 A10 -0.04601 0.01874 0.00003 0.15993 27 A11 -0.00956 0.01399 -0.00001 0.19202 28 A12 0.01928 -0.00799 0.00272 0.33176 29 A13 -0.10871 0.10013 0.00015 0.36024 30 A14 -0.00933 0.01321 -0.00002 0.36024 31 A15 -0.04559 0.01841 0.00003 0.36024 32 A16 0.02205 -0.03114 -0.00008 0.36024 33 A17 0.04643 -0.03192 0.00001 0.36047 34 A18 0.01933 -0.00795 0.00013 0.36051 35 A19 0.00036 0.01305 0.00001 0.36058 36 A20 0.00970 -0.00117 0.00024 0.36063 37 A21 -0.01009 -0.01217 0.00000 0.36356 38 A22 -0.02093 0.02580 -0.00052 0.38120 39 A23 -0.04628 0.03052 -0.00001 0.39308 40 A24 -0.01882 0.00366 -0.00314 0.40374 41 A25 0.10871 -0.09420 0.00003 0.41417 42 A26 0.04530 -0.00234 -0.00394 0.52137 43 A27 0.00938 -0.01685 0.000001000.00000 44 A28 0.10726 -0.09315 0.000001000.00000 45 A29 0.00961 -0.01749 0.000001000.00000 46 A30 0.04573 -0.00260 0.000001000.00000 47 D1 0.16561 -0.11739 0.000001000.00000 48 D2 0.16332 -0.11678 0.000001000.00000 49 D3 -0.01392 0.00456 0.000001000.00000 50 D4 -0.01621 0.00516 0.000001000.00000 51 D5 0.05685 -0.03716 0.000001000.00000 52 D6 0.16739 -0.11490 0.000001000.00000 53 D7 -0.01104 0.02796 0.000001000.00000 54 D8 0.05477 -0.04020 0.000001000.00000 55 D9 0.16531 -0.11795 0.000001000.00000 56 D10 -0.01312 0.02491 0.000001000.00000 57 D11 -0.00025 0.00006 0.000001000.00000 58 D12 -0.00055 -0.00959 0.000001000.00000 59 D13 0.01087 -0.01217 0.000001000.00000 60 D14 -0.01116 0.01205 0.000001000.00000 61 D15 -0.01147 0.00240 0.000001000.00000 62 D16 -0.00005 -0.00018 0.000001000.00000 63 D17 0.00010 0.00965 0.000001000.00000 64 D18 -0.00021 0.00001 0.000001000.00000 65 D19 0.01121 -0.00258 0.000001000.00000 66 D20 -0.05462 0.03582 0.000001000.00000 67 D21 -0.05231 0.03948 0.000001000.00000 68 D22 0.01377 -0.02892 0.000001000.00000 69 D23 0.01608 -0.02526 0.000001000.00000 70 D24 -0.16555 0.11381 0.000001000.00000 71 D25 -0.16325 0.11747 0.000001000.00000 72 D26 0.01118 -0.00343 0.000001000.00000 73 D27 -0.16745 0.11831 0.000001000.00000 74 D28 0.01325 -0.00466 0.000001000.00000 75 D29 -0.16539 0.11708 0.000001000.00000 76 D30 0.05459 -0.06264 0.000001000.00000 77 D31 0.05230 -0.06203 0.000001000.00000 78 D32 0.00025 -0.00009 0.000001000.00000 79 D33 0.00034 -0.00541 0.000001000.00000 80 D34 0.01159 -0.00482 0.000001000.00000 81 D35 -0.01130 0.00480 0.000001000.00000 82 D36 -0.01121 -0.00052 0.000001000.00000 83 D37 0.00004 0.00007 0.000001000.00000 84 D38 0.00012 0.00528 0.000001000.00000 85 D39 0.00021 -0.00004 0.000001000.00000 86 D40 0.01146 0.00055 0.000001000.00000 87 D41 -0.05683 0.06391 0.000001000.00000 88 D42 -0.05476 0.06268 0.000001000.00000 RFO step: Lambda0=8.964941586D-06 Lambda=-1.14490268D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00584315 RMS(Int)= 0.00002204 Iteration 2 RMS(Cart)= 0.00002184 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61275 -0.00038 0.00000 0.00233 0.00233 2.61508 R2 2.02930 0.00018 0.00000 0.00062 0.00062 2.02992 R3 2.02997 0.00013 0.00000 0.00046 0.00046 2.03043 R4 2.61417 0.00026 0.00000 0.00030 0.00030 2.61446 R5 2.03556 -0.00081 0.00000 -0.00088 -0.00088 2.03468 R6 3.99264 0.00169 0.00000 0.00258 0.00258 3.99523 R7 2.02950 0.00015 0.00000 0.00053 0.00053 2.03003 R8 2.03052 0.00002 0.00000 0.00016 0.00016 2.03068 R9 2.61420 0.00025 0.00000 0.00028 0.00028 2.61447 R10 2.03053 0.00002 0.00000 0.00016 0.00016 2.03068 R11 2.02950 0.00015 0.00000 0.00053 0.00053 2.03003 R12 2.61271 -0.00037 0.00000 0.00236 0.00236 2.61507 R13 2.03556 -0.00081 0.00000 -0.00088 -0.00088 2.03468 R14 2.02997 0.00013 0.00000 0.00046 0.00046 2.03043 R15 2.02930 0.00018 0.00000 0.00062 0.00062 2.02992 R16 3.99605 0.00279 0.00000 -0.00750 -0.00750 3.98855 A1 2.08971 -0.00006 0.00000 -0.00162 -0.00163 2.08808 A2 2.06925 0.00006 0.00000 -0.00011 -0.00012 2.06913 A3 2.00054 -0.00005 0.00000 -0.00179 -0.00180 1.99874 A4 2.10583 0.00237 0.00000 0.00742 0.00740 2.11324 A5 2.05487 -0.00115 0.00000 -0.00308 -0.00308 2.05179 A6 2.05401 -0.00114 0.00000 -0.00247 -0.00248 2.05153 A7 1.80806 -0.00019 0.00000 0.00001 -0.00001 1.80804 A8 2.08777 -0.00010 0.00000 0.00002 0.00002 2.08779 A9 2.06875 0.00015 0.00000 0.00155 0.00155 2.07030 A10 1.75896 0.00064 0.00000 0.00159 0.00160 1.76056 A11 1.61279 -0.00049 0.00000 -0.00345 -0.00344 1.60935 A12 1.99937 -0.00002 0.00000 -0.00068 -0.00068 1.99869 A13 1.80805 -0.00020 0.00000 -0.00001 -0.00003 1.80803 A14 1.61274 -0.00049 0.00000 -0.00339 -0.00338 1.60936 A15 1.75911 0.00063 0.00000 0.00152 0.00153 1.76064 A16 2.06875 0.00015 0.00000 0.00153 0.00153 2.07028 A17 2.08773 -0.00010 0.00000 0.00005 0.00005 2.08777 A18 1.99937 -0.00002 0.00000 -0.00067 -0.00067 1.99870 A19 2.10586 0.00236 0.00000 0.00741 0.00739 2.11325 A20 2.05403 -0.00114 0.00000 -0.00249 -0.00249 2.05153 A21 2.05482 -0.00115 0.00000 -0.00306 -0.00306 2.05176 A22 2.06927 0.00005 0.00000 -0.00012 -0.00012 2.06914 A23 2.08974 -0.00006 0.00000 -0.00164 -0.00164 2.08810 A24 2.00055 -0.00005 0.00000 -0.00178 -0.00179 1.99875 A25 1.80758 -0.00036 0.00000 0.00178 0.00176 1.80934 A26 1.76207 0.00061 0.00000 0.00187 0.00188 1.76395 A27 1.60279 -0.00014 0.00000 0.00319 0.00319 1.60599 A28 1.80746 -0.00035 0.00000 0.00181 0.00179 1.80925 A29 1.60289 -0.00014 0.00000 0.00318 0.00318 1.60607 A30 1.76199 0.00061 0.00000 0.00187 0.00189 1.76388 D1 3.07505 -0.00028 0.00000 -0.00254 -0.00256 3.07250 D2 0.33142 -0.00022 0.00000 -0.00709 -0.00710 0.32432 D3 -0.60768 -0.00040 0.00000 -0.01016 -0.01016 -0.61784 D4 2.93187 -0.00034 0.00000 -0.01471 -0.01470 2.91717 D5 -1.13319 0.00068 0.00000 0.00639 0.00639 -1.12681 D6 -3.07104 0.00007 0.00000 0.00439 0.00439 -3.06665 D7 0.61922 0.00003 0.00000 0.00283 0.00283 0.62205 D8 1.61063 0.00062 0.00000 0.01080 0.01080 1.62143 D9 -0.32722 0.00001 0.00000 0.00880 0.00880 -0.31841 D10 -2.92014 -0.00003 0.00000 0.00724 0.00724 -2.91290 D11 0.00019 0.00000 0.00000 -0.00013 -0.00013 0.00007 D12 2.09687 -0.00003 0.00000 0.00045 0.00045 2.09732 D13 -2.16945 -0.00008 0.00000 -0.00082 -0.00082 -2.17027 D14 2.16982 0.00008 0.00000 0.00057 0.00057 2.17040 D15 -2.01669 0.00005 0.00000 0.00115 0.00115 -2.01554 D16 0.00018 0.00000 0.00000 -0.00012 -0.00012 0.00006 D17 -2.09650 0.00003 0.00000 -0.00070 -0.00070 -2.09720 D18 0.00018 0.00000 0.00000 -0.00013 -0.00013 0.00005 D19 2.01704 -0.00005 0.00000 -0.00139 -0.00139 2.01565 D20 1.13312 -0.00069 0.00000 -0.00629 -0.00629 1.12683 D21 -1.61072 -0.00062 0.00000 -0.01067 -0.01066 -1.62138 D22 -0.61923 -0.00003 0.00000 -0.00279 -0.00278 -0.62201 D23 2.92012 0.00003 0.00000 -0.00716 -0.00716 2.91296 D24 3.07113 -0.00008 0.00000 -0.00437 -0.00438 3.06675 D25 0.32729 -0.00002 0.00000 -0.00875 -0.00875 0.31854 D26 0.60745 0.00040 0.00000 0.01028 0.01028 0.61773 D27 -3.07516 0.00028 0.00000 0.00264 0.00265 -3.07252 D28 -2.93207 0.00034 0.00000 0.01479 0.01478 -2.91729 D29 -0.33150 0.00022 0.00000 0.00714 0.00715 -0.32436 D30 1.13274 -0.00076 0.00000 -0.00535 -0.00536 1.12738 D31 -1.61089 -0.00070 0.00000 -0.00990 -0.00991 -1.62080 D32 0.00022 0.00000 0.00000 -0.00012 -0.00012 0.00010 D33 -2.09393 0.00005 0.00000 -0.00126 -0.00126 -2.09520 D34 2.17306 0.00005 0.00000 -0.00040 -0.00040 2.17266 D35 -2.17268 -0.00005 0.00000 0.00016 0.00016 -2.17251 D36 2.01636 0.00000 0.00000 -0.00098 -0.00098 2.01538 D37 0.00017 0.00000 0.00000 -0.00012 -0.00012 0.00005 D38 2.09434 -0.00005 0.00000 0.00103 0.00103 2.09537 D39 0.00019 0.00000 0.00000 -0.00012 -0.00012 0.00008 D40 -2.01600 0.00000 0.00000 0.00074 0.00074 -2.01525 D41 -1.13302 0.00077 0.00000 0.00547 0.00548 -1.12754 D42 1.61064 0.00070 0.00000 0.00997 0.00998 1.62062 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.020968 0.001800 NO RMS Displacement 0.005839 0.001200 NO Predicted change in Energy=-5.291376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060711 -0.535847 0.178344 2 6 0 0.086193 0.339678 1.239897 3 6 0 1.186231 0.270130 2.076073 4 6 0 0.982860 -1.616214 3.008872 5 6 0 -0.179694 -2.126936 2.459548 6 6 0 -0.263614 -2.419086 1.109510 7 1 0 -0.953890 -0.503143 -0.417509 8 1 0 -0.802828 0.809615 1.624728 9 1 0 -1.100310 -1.949603 2.988993 10 1 0 0.608317 -2.801648 0.611677 11 1 0 -1.196413 -2.754300 0.695511 12 1 0 0.818453 -0.850899 -0.352945 13 1 0 1.243173 0.915013 2.933329 14 1 0 2.138020 0.004990 1.653525 15 1 0 1.926703 -1.955257 2.622921 16 1 0 1.000743 -1.332996 4.044957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383842 0.000000 3 C 2.409531 1.383515 0.000000 4 C 3.204391 2.785462 2.114182 0.000000 5 C 2.783812 2.764494 2.785449 1.383519 0.000000 6 C 2.110647 2.783909 3.204400 2.409538 1.383834 7 H 1.074188 2.130520 3.375800 4.090234 3.393161 8 H 2.110221 1.076705 2.109766 3.314993 3.115854 9 H 3.313491 3.115756 3.314952 2.109772 1.076704 10 H 2.401922 3.245798 3.451703 2.700384 2.119156 11 H 2.545352 3.393249 4.090247 3.375812 2.130523 12 H 1.074456 2.119157 2.700388 3.451746 3.245718 13 H 3.375655 2.130100 1.074246 2.545698 3.391529 14 H 2.702421 2.119693 1.074592 2.408249 3.250628 15 H 3.455502 3.250686 2.408253 1.074592 2.119687 16 H 4.088132 3.391549 2.545765 1.074246 2.130093 6 7 8 9 10 6 C 0.000000 7 H 2.545410 0.000000 8 H 3.313716 2.432465 0.000000 9 H 2.110196 3.703774 3.092410 0.000000 10 H 1.074456 2.963586 4.007346 3.049101 0.000000 11 H 1.074187 2.522963 3.704031 2.432454 1.807296 12 H 2.401845 1.807292 3.049107 4.007163 2.186338 13 H 4.088146 4.250455 2.430980 3.701491 4.427942 14 H 3.455423 3.755967 3.049071 4.011320 3.361942 15 H 2.702413 4.432907 4.011389 3.049073 2.549435 16 H 3.375654 4.941948 3.701507 2.430985 3.754776 11 12 13 14 15 11 H 0.000000 12 H 2.963424 0.000000 13 H 4.941990 3.754787 0.000000 14 H 4.432823 2.549456 1.807426 0.000000 15 H 3.755960 3.362083 2.966819 2.197032 0.000000 16 H 4.250458 4.428001 2.519530 2.966909 1.807428 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 -1.055227 1.204913 0.179480 2 6 0 -1.382272 0.000139 -0.417663 3 6 0 -1.057164 -1.204617 0.179817 4 6 0 1.057018 -1.204764 0.179727 5 6 0 1.382222 -0.000004 -0.417702 6 6 0 1.055421 1.204774 0.179546 7 1 0 -1.261342 2.125582 -0.334100 8 1 0 -1.546300 -0.000088 -1.481800 9 1 0 1.546109 -0.000167 -1.481861 10 1 0 1.093281 1.273720 1.251118 11 1 0 1.261620 2.125455 -0.333978 12 1 0 -1.093057 1.273945 1.251049 13 1 0 -1.259884 -2.124872 -0.335972 14 1 0 -1.098546 -1.275505 1.251269 15 1 0 1.098486 -1.275710 1.251172 16 1 0 1.259646 -2.125002 -0.336129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5387461 3.8174133 2.4077465 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 229.4778496942 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) = -231.602647625 A.U. after 10 cycles Convg = 0.8559D-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 -0.000256529 0.002142713 -0.000121295 2 6 0.001525362 -0.000548048 -0.000413103 3 6 -0.000961017 0.002234329 -0.001087899 4 6 -0.001423595 -0.002023259 0.001009142 5 6 0.001558632 -0.000264605 -0.000548145 6 6 -0.000634394 -0.001309045 0.001587727 7 1 -0.000003779 0.000225465 0.000112076 8 1 0.000340991 0.000121204 -0.000315493 9 1 0.000287967 -0.000381349 -0.000064929 10 1 -0.000012463 -0.000102358 -0.000026554 11 1 -0.000033019 -0.000046617 0.000247430 12 1 0.000002992 0.000042365 -0.000098149 13 1 -0.000116597 0.000196499 -0.000260018 14 1 -0.000087965 -0.000322015 0.000158152 15 1 -0.000016979 0.000329687 -0.000162969 16 1 -0.000169608 -0.000294967 -0.000015972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234329 RMS 0.000794062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002354394 RMS 0.000487248 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 10 11 12 13 Eigenvalues --- -0.17895 0.00603 0.01166 0.01416 0.02076 Eigenvalues --- 0.03090 0.04194 0.04800 0.05342 0.06171 Eigenvalues --- 0.06239 0.06487 0.06693 0.06749 0.07217 Eigenvalues --- 0.07895 0.08151 0.08276 0.08375 0.08668 Eigenvalues --- 0.09962 0.10237 0.14851 0.14860 0.16001 Eigenvalues --- 0.16727 0.19254 0.32137 0.36021 0.36024 Eigenvalues --- 0.36024 0.36025 0.36047 0.36053 0.36058 Eigenvalues --- 0.36074 0.36356 0.38134 0.39300 0.39891 Eigenvalues --- 0.41445 0.500411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.19958 -0.00031 0.00077 0.18124 -0.00348 R6 R7 R8 R9 R10 1 -0.57831 0.00146 -0.00041 0.18106 -0.00045 R11 R12 R13 R14 R15 1 0.00144 -0.19944 -0.00310 0.00075 -0.00035 R16 A1 A2 A3 A4 1 0.58356 0.03193 0.02557 0.00308 0.01271 A5 A6 A7 A8 A9 1 -0.01172 -0.00039 0.09865 -0.03080 -0.03189 A10 A11 A12 A13 A14 1 0.01713 0.01737 -0.00880 0.09955 0.01661 A15 A16 A17 A18 A19 1 0.01682 -0.03189 -0.03080 -0.00876 0.01217 A20 A21 A22 A23 A24 1 -0.00026 -0.01156 0.02553 0.03179 0.00314 A25 A26 A27 A28 A29 1 -0.09472 -0.00344 -0.01456 -0.09370 -0.01518 A30 D1 D2 D3 D4 1 -0.00370 -0.11643 -0.11781 0.00428 0.00290 D5 D6 D7 D8 D9 1 -0.03798 -0.11393 0.03071 -0.03904 -0.11500 D10 D11 D12 D13 D14 1 0.02965 0.00003 -0.00986 -0.01275 0.01257 D15 D16 D17 D18 D19 1 0.00269 -0.00021 0.00985 -0.00003 -0.00293 D20 D21 D22 D23 D24 1 0.03669 0.03837 -0.03164 -0.02995 0.11289 D25 D26 D27 D28 D29 1 0.11457 -0.00314 0.11738 -0.00238 0.11814 D30 D31 D32 D33 D34 1 -0.06066 -0.06205 -0.00012 -0.00523 -0.00442 D35 D36 D37 D38 D39 1 0.00435 -0.00077 0.00004 0.00504 -0.00007 D40 D41 D42 1 0.00073 0.06194 0.06270 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 -0.19958 -0.00003 -0.17895 2 R2 0.00422 -0.00031 -0.00004 0.00603 3 R3 0.00345 0.00077 -0.00122 0.01166 4 R4 -0.06426 0.18124 0.00000 0.01416 5 R5 0.00003 -0.00348 0.00000 0.02076 6 R6 0.57989 -0.57831 -0.00011 0.03090 7 R7 -0.00416 0.00146 0.00000 0.04194 8 R8 -0.00340 -0.00041 -0.00032 0.04800 9 R9 -0.06439 0.18106 0.00000 0.05342 10 R10 -0.00343 -0.00045 0.00026 0.06171 11 R11 -0.00420 0.00144 -0.00001 0.06239 12 R12 0.06437 -0.19944 0.00000 0.06487 13 R13 -0.00003 -0.00310 0.00000 0.06693 14 R14 0.00343 0.00075 -0.00019 0.06749 15 R15 0.00418 -0.00035 0.00003 0.07217 16 R16 -0.57870 0.58356 0.00000 0.07895 17 A1 -0.04688 0.03193 0.00022 0.08151 18 A2 -0.02167 0.02557 0.00000 0.08276 19 A3 -0.01918 0.00308 0.00021 0.08375 20 A4 -0.00023 0.01271 0.00000 0.08668 21 A5 -0.00956 -0.01172 -0.00020 0.09962 22 A6 0.00996 -0.00039 0.00029 0.10237 23 A7 -0.10772 0.09865 0.00002 0.14851 24 A8 0.04634 -0.03080 0.00000 0.14860 25 A9 0.02155 -0.03189 -0.00001 0.16001 26 A10 -0.04625 0.01713 -0.00107 0.16727 27 A11 -0.00874 0.01737 0.00000 0.19254 28 A12 0.01912 -0.00880 0.00168 0.32137 29 A13 -0.10915 0.09955 0.00008 0.36021 30 A14 -0.00850 0.01661 0.00000 0.36024 31 A15 -0.04583 0.01682 0.00000 0.36024 32 A16 0.02177 -0.03189 -0.00005 0.36025 33 A17 0.04653 -0.03080 0.00002 0.36047 34 A18 0.01917 -0.00876 -0.00003 0.36053 35 A19 0.00044 0.01217 0.00002 0.36058 36 A20 0.00961 -0.00026 -0.00013 0.36074 37 A21 -0.00992 -0.01156 0.00000 0.36356 38 A22 -0.02146 0.02553 0.00001 0.38134 39 A23 -0.04668 0.03179 0.00000 0.39300 40 A24 -0.01913 0.00314 -0.00091 0.39891 41 A25 0.10831 -0.09472 0.00000 0.41445 42 A26 0.04586 -0.00344 -0.00376 0.50041 43 A27 0.00938 -0.01456 0.000001000.00000 44 A28 0.10688 -0.09370 0.000001000.00000 45 A29 0.00961 -0.01518 0.000001000.00000 46 A30 0.04627 -0.00370 0.000001000.00000 47 D1 0.16588 -0.11643 0.000001000.00000 48 D2 0.16323 -0.11781 0.000001000.00000 49 D3 -0.01340 0.00428 0.000001000.00000 50 D4 -0.01606 0.00290 0.000001000.00000 51 D5 0.05540 -0.03798 0.000001000.00000 52 D6 0.16657 -0.11393 0.000001000.00000 53 D7 -0.01199 0.03071 0.000001000.00000 54 D8 0.05382 -0.03904 0.000001000.00000 55 D9 0.16499 -0.11500 0.000001000.00000 56 D10 -0.01357 0.02965 0.000001000.00000 57 D11 -0.00024 0.00003 0.000001000.00000 58 D12 -0.00026 -0.00986 0.000001000.00000 59 D13 0.01131 -0.01275 0.000001000.00000 60 D14 -0.01160 0.01257 0.000001000.00000 61 D15 -0.01162 0.00269 0.000001000.00000 62 D16 -0.00005 -0.00021 0.000001000.00000 63 D17 -0.00019 0.00985 0.000001000.00000 64 D18 -0.00021 -0.00003 0.000001000.00000 65 D19 0.01136 -0.00293 0.000001000.00000 66 D20 -0.05317 0.03669 0.000001000.00000 67 D21 -0.05137 0.03837 0.000001000.00000 68 D22 0.01473 -0.03164 0.000001000.00000 69 D23 0.01653 -0.02995 0.000001000.00000 70 D24 -0.16473 0.11289 0.000001000.00000 71 D25 -0.16293 0.11457 0.000001000.00000 72 D26 0.01066 -0.00314 0.000001000.00000 73 D27 -0.16773 0.11738 0.000001000.00000 74 D28 0.01309 -0.00238 0.000001000.00000 75 D29 -0.16530 0.11814 0.000001000.00000 76 D30 0.05480 -0.06066 0.000001000.00000 77 D31 0.05215 -0.06205 0.000001000.00000 78 D32 0.00024 -0.00012 0.000001000.00000 79 D33 0.00039 -0.00523 0.000001000.00000 80 D34 0.01168 -0.00442 0.000001000.00000 81 D35 -0.01140 0.00435 0.000001000.00000 82 D36 -0.01125 -0.00077 0.000001000.00000 83 D37 0.00004 0.00004 0.000001000.00000 84 D38 0.00006 0.00504 0.000001000.00000 85 D39 0.00021 -0.00007 0.000001000.00000 86 D40 0.01150 0.00073 0.000001000.00000 87 D41 -0.05705 0.06194 0.000001000.00000 88 D42 -0.05462 0.06270 0.000001000.00000 RFO step: Lambda0=5.397721228D-09 Lambda=-1.78898343D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01278888 RMS(Int)= 0.00010088 Iteration 2 RMS(Cart)= 0.00010568 RMS(Int)= 0.00001668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61508 -0.00089 0.00000 -0.00260 -0.00260 2.61248 R2 2.02992 -0.00005 0.00000 -0.00017 -0.00017 2.02975 R3 2.03043 0.00004 0.00000 0.00063 0.00063 2.03105 R4 2.61446 -0.00120 0.00000 -0.00441 -0.00441 2.61006 R5 2.03468 -0.00034 0.00000 0.00090 0.00090 2.03557 R6 3.99523 0.00235 0.00000 0.01586 0.01587 4.01109 R7 2.03003 -0.00010 0.00000 -0.00055 -0.00055 2.02948 R8 2.03068 -0.00006 0.00000 -0.00031 -0.00031 2.03037 R9 2.61447 -0.00120 0.00000 -0.00441 -0.00441 2.61006 R10 2.03068 -0.00006 0.00000 -0.00031 -0.00031 2.03038 R11 2.03003 -0.00010 0.00000 -0.00055 -0.00055 2.02948 R12 2.61507 -0.00089 0.00000 -0.00257 -0.00258 2.61249 R13 2.03468 -0.00034 0.00000 0.00091 0.00091 2.03558 R14 2.03043 0.00004 0.00000 0.00062 0.00062 2.03105 R15 2.02992 -0.00005 0.00000 -0.00017 -0.00017 2.02975 R16 3.98855 0.00223 0.00000 0.00909 0.00909 3.99764 A1 2.08808 -0.00021 0.00000 -0.00754 -0.00755 2.08053 A2 2.06913 0.00007 0.00000 0.00304 0.00298 2.07212 A3 1.99874 0.00005 0.00000 -0.00239 -0.00242 1.99633 A4 2.11324 0.00077 0.00000 0.00101 0.00097 2.11421 A5 2.05179 -0.00038 0.00000 0.00062 0.00060 2.05239 A6 2.05153 -0.00040 0.00000 0.00265 0.00263 2.05416 A7 1.80804 0.00006 0.00000 0.00506 0.00503 1.81308 A8 2.08779 -0.00021 0.00000 -0.00319 -0.00320 2.08459 A9 2.07030 0.00013 0.00000 0.00332 0.00334 2.07364 A10 1.76056 0.00046 0.00000 0.00458 0.00459 1.76516 A11 1.60935 -0.00053 0.00000 -0.01121 -0.01119 1.59816 A12 1.99869 0.00008 0.00000 0.00050 0.00051 1.99920 A13 1.80803 0.00006 0.00000 0.00505 0.00503 1.81306 A14 1.60936 -0.00053 0.00000 -0.01107 -0.01106 1.59830 A15 1.76064 0.00046 0.00000 0.00433 0.00435 1.76499 A16 2.07028 0.00013 0.00000 0.00323 0.00324 2.07353 A17 2.08777 -0.00021 0.00000 -0.00305 -0.00306 2.08471 A18 1.99870 0.00008 0.00000 0.00051 0.00052 1.99922 A19 2.11325 0.00077 0.00000 0.00097 0.00093 2.11419 A20 2.05153 -0.00040 0.00000 0.00261 0.00260 2.05413 A21 2.05176 -0.00038 0.00000 0.00065 0.00063 2.05240 A22 2.06914 0.00007 0.00000 0.00311 0.00305 2.07219 A23 2.08810 -0.00021 0.00000 -0.00766 -0.00767 2.08043 A24 1.99875 0.00005 0.00000 -0.00241 -0.00243 1.99632 A25 1.80934 0.00005 0.00000 0.00613 0.00611 1.81545 A26 1.76395 0.00039 0.00000 0.00024 0.00027 1.76422 A27 1.60599 -0.00027 0.00000 0.00728 0.00725 1.61323 A28 1.80925 0.00006 0.00000 0.00630 0.00628 1.81553 A29 1.60607 -0.00027 0.00000 0.00710 0.00708 1.61315 A30 1.76388 0.00039 0.00000 0.00036 0.00039 1.76427 D1 3.07250 -0.00012 0.00000 -0.01049 -0.01051 3.06199 D2 0.32432 0.00000 0.00000 -0.02314 -0.02315 0.30117 D3 -0.61784 -0.00028 0.00000 -0.02482 -0.02482 -0.64266 D4 2.91717 -0.00015 0.00000 -0.03747 -0.03747 2.87970 D5 -1.12681 0.00054 0.00000 0.01288 0.01288 -1.11393 D6 -3.06665 0.00002 0.00000 0.00515 0.00516 -3.06149 D7 0.62205 -0.00001 0.00000 0.00371 0.00371 0.62576 D8 1.62143 0.00042 0.00000 0.02510 0.02509 1.64652 D9 -0.31841 -0.00010 0.00000 0.01736 0.01737 -0.30104 D10 -2.91290 -0.00013 0.00000 0.01592 0.01592 -2.89698 D11 0.00007 0.00000 0.00000 -0.00085 -0.00085 -0.00078 D12 2.09732 -0.00002 0.00000 0.00012 0.00011 2.09743 D13 -2.17027 0.00001 0.00000 -0.00133 -0.00135 -2.17162 D14 2.17040 -0.00001 0.00000 -0.00041 -0.00039 2.17001 D15 -2.01554 -0.00003 0.00000 0.00056 0.00057 -2.01497 D16 0.00006 0.00000 0.00000 -0.00090 -0.00090 -0.00083 D17 -2.09720 0.00002 0.00000 -0.00187 -0.00186 -2.09906 D18 0.00005 0.00000 0.00000 -0.00091 -0.00091 -0.00086 D19 2.01565 0.00003 0.00000 -0.00236 -0.00237 2.01328 D20 1.12683 -0.00054 0.00000 -0.01219 -0.01219 1.11464 D21 -1.62138 -0.00042 0.00000 -0.02429 -0.02429 -1.64567 D22 -0.62201 0.00001 0.00000 -0.00315 -0.00314 -0.62516 D23 2.91296 0.00013 0.00000 -0.01525 -0.01525 2.89771 D24 3.06675 -0.00003 0.00000 -0.00470 -0.00471 3.06204 D25 0.31854 0.00009 0.00000 -0.01680 -0.01681 0.30172 D26 0.61773 0.00028 0.00000 0.02569 0.02570 0.64343 D27 -3.07252 0.00012 0.00000 0.01123 0.01125 -3.06127 D28 -2.91729 0.00015 0.00000 0.03822 0.03822 -2.87908 D29 -0.32436 -0.00001 0.00000 0.02376 0.02377 -0.30059 D30 1.12738 -0.00054 0.00000 -0.01147 -0.01147 1.11591 D31 -1.62080 -0.00042 0.00000 -0.02412 -0.02411 -1.64491 D32 0.00010 0.00000 0.00000 -0.00088 -0.00088 -0.00078 D33 -2.09520 0.00000 0.00000 -0.00741 -0.00743 -2.10263 D34 2.17266 -0.00004 0.00000 -0.00664 -0.00665 2.16601 D35 -2.17251 0.00004 0.00000 0.00488 0.00489 -2.16763 D36 2.01538 0.00004 0.00000 -0.00165 -0.00167 2.01372 D37 0.00005 0.00000 0.00000 -0.00088 -0.00088 -0.00083 D38 2.09537 0.00000 0.00000 0.00561 0.00563 2.10100 D39 0.00008 0.00000 0.00000 -0.00092 -0.00092 -0.00085 D40 -2.01525 -0.00004 0.00000 -0.00015 -0.00014 -2.01539 D41 -1.12754 0.00054 0.00000 0.01243 0.01242 -1.11511 D42 1.62062 0.00042 0.00000 0.02495 0.02494 1.64556 Item Value Threshold Converged? Maximum Force 0.002354 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.067100 0.001800 NO RMS Displacement 0.012794 0.001200 NO Predicted change in Energy=-9.039528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058425 -0.533399 0.178423 2 6 0 0.091681 0.347441 1.233319 3 6 0 1.184557 0.274397 2.074718 4 6 0 0.980924 -1.619749 3.010710 5 6 0 -0.176099 -2.137656 2.462308 6 6 0 -0.262595 -2.420752 1.111900 7 1 0 -0.955308 -0.496703 -0.411439 8 1 0 -0.792926 0.838376 1.603140 9 1 0 -1.096878 -1.985110 3.000103 10 1 0 0.602787 -2.813621 0.609971 11 1 0 -1.199749 -2.752130 0.704945 12 1 0 0.816274 -0.844707 -0.363017 13 1 0 1.237388 0.923237 2.928881 14 1 0 2.138231 0.000982 1.662232 15 1 0 1.928522 -1.946089 2.623464 16 1 0 0.994848 -1.341019 4.047769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382467 0.000000 3 C 2.406963 1.381183 0.000000 4 C 3.206595 2.796374 2.122578 0.000000 5 C 2.793496 2.785287 2.796357 1.381186 0.000000 6 C 2.115459 2.793411 3.207038 2.406953 1.382471 7 H 1.074097 2.124616 3.369658 4.089172 3.399752 8 H 2.109758 1.077179 2.109715 3.342182 3.158388 9 H 3.338822 3.158321 3.341655 2.109707 1.077185 10 H 2.413058 3.262223 3.466957 2.707741 2.120081 11 H 2.550023 3.399163 4.089140 3.369596 2.124562 12 H 1.074787 2.120033 2.707504 3.465521 3.261746 13 H 3.371340 2.125821 1.073954 2.557196 3.403631 14 H 2.704172 2.119520 1.074427 2.405103 3.251157 15 H 3.452807 3.250656 2.405236 1.074429 2.119457 16 H 4.090656 3.404076 2.557047 1.073953 2.125896 6 7 8 9 10 6 C 0.000000 7 H 2.549976 0.000000 8 H 3.338335 2.422258 0.000000 9 H 2.109768 3.724784 3.164802 0.000000 10 H 1.074786 2.973053 4.033792 3.047625 0.000000 11 H 1.074096 2.528441 3.723439 2.422118 1.806083 12 H 2.413142 1.806088 3.047633 4.033764 2.206560 13 H 4.090676 4.240505 2.426307 3.729927 4.443441 14 H 3.454219 3.757364 3.049000 4.024971 3.374438 15 H 2.703909 4.430331 4.024995 3.049004 2.562097 16 H 3.371396 4.939687 3.731234 2.426473 3.760415 11 12 13 14 15 11 H 0.000000 12 H 2.973744 0.000000 13 H 4.939013 3.760260 0.000000 14 H 4.431494 2.562107 1.807338 0.000000 15 H 3.757193 3.371826 2.967150 2.181520 0.000000 16 H 4.240514 4.442212 2.537242 2.966325 1.807346 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 1.057063 -1.203831 0.178813 2 6 0 1.392628 -0.000571 -0.413450 3 6 0 1.061960 1.203127 0.177681 4 6 0 -1.060617 1.204007 0.178400 5 6 0 -1.392659 0.001037 -0.413451 6 6 0 -1.058396 -1.202946 0.178090 7 1 0 1.263320 -2.120059 -0.342406 8 1 0 1.582424 -0.002156 -1.473775 9 1 0 -1.582377 0.000314 -1.473797 10 1 0 -1.104298 -1.282744 1.248926 11 1 0 -1.265120 -2.118557 -0.344024 12 1 0 1.102262 -1.282760 1.249745 13 1 0 1.269586 2.120441 -0.340781 14 1 0 1.091751 1.279325 1.248989 15 1 0 -1.089769 1.279311 1.249791 16 1 0 -1.267655 2.121954 -0.339175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5520439 3.7839862 2.3945518 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 229.2389550950 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) = -231.602662415 A.U. after 14 cycles Convg = 0.1460D-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 -0.001247011 -0.000132954 -0.002324580 2 6 0.000642796 -0.000295155 0.001567968 3 6 0.000188685 0.003342374 -0.000449430 4 6 -0.000434733 -0.002383483 0.002375300 5 6 0.000821651 0.001322356 0.000794738 6 6 -0.001400407 -0.001533278 -0.001644347 7 1 0.000027900 0.000019121 -0.000480062 8 1 0.000470137 -0.000892929 0.000267196 9 1 0.000641500 0.000654509 -0.000499627 10 1 0.000182283 0.001085079 -0.000194609 11 1 -0.000014675 -0.000407851 -0.000276343 12 1 -0.000025470 -0.000820597 0.000744063 13 1 0.000263918 0.000150787 0.000146122 14 1 -0.000220046 -0.000422603 0.000055839 15 1 -0.000135251 0.000329223 -0.000309854 16 1 0.000238722 -0.000014598 0.000227626 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342374 RMS 0.001007608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002184212 RMS 0.000576645 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 11 12 13 14 Eigenvalues --- -0.18227 0.00598 0.01405 0.01640 0.02065 Eigenvalues --- 0.03214 0.04196 0.04551 0.05344 0.06233 Eigenvalues --- 0.06269 0.06486 0.06719 0.06758 0.07225 Eigenvalues --- 0.07887 0.08158 0.08299 0.08418 0.08694 Eigenvalues --- 0.09989 0.10259 0.14915 0.14922 0.16074 Eigenvalues --- 0.16762 0.19291 0.31480 0.36020 0.36024 Eigenvalues --- 0.36024 0.36027 0.36047 0.36053 0.36058 Eigenvalues --- 0.36076 0.36356 0.38172 0.39350 0.39688 Eigenvalues --- 0.41473 0.489221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.20055 0.00089 -0.00051 -0.18211 0.00266 R6 R7 R8 R9 R10 1 0.58309 -0.00124 -0.00001 -0.18198 0.00004 R11 R12 R13 R14 R15 1 -0.00122 0.20046 0.00228 -0.00049 0.00093 R16 A1 A2 A3 A4 1 -0.58009 -0.03748 -0.02430 -0.00653 -0.00510 A5 A6 A7 A8 A9 1 0.00935 -0.00095 -0.09338 0.02854 0.03348 A10 A11 A12 A13 A14 1 -0.01186 -0.02548 0.00785 -0.09432 -0.02459 A15 A16 A17 A18 A19 1 -0.01175 0.03338 0.02867 0.00781 -0.00469 A20 A21 A22 A23 A24 1 -0.00107 0.00924 -0.02422 -0.03743 -0.00661 A25 A26 A27 A28 A29 1 0.09968 0.00598 0.01866 0.09879 0.01913 A30 D1 D2 D3 D4 1 0.00635 0.10465 0.09511 -0.02812 -0.03766 D5 D6 D7 D8 D9 1 0.05266 0.11931 -0.02222 0.06436 0.13102 D10 D11 D12 D13 D14 1 -0.01052 -0.00068 0.01019 0.01109 -0.01227 D15 D16 D17 D18 D19 1 -0.00140 -0.00051 -0.01156 -0.00069 0.00020 D20 D21 D22 D23 D24 1 -0.05082 -0.06305 0.02360 0.01137 -0.11794 D25 D26 D27 D28 D29 1 -0.13017 0.02763 -0.10505 0.03769 -0.09500 D30 D31 D32 D33 D34 1 0.04581 0.03627 -0.00060 -0.00055 0.00082 D35 D36 D37 D38 D39 1 -0.00216 -0.00211 -0.00074 -0.00071 -0.00066 D40 D41 D42 1 0.00071 -0.04636 -0.03631 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06444 0.20055 0.00205 -0.18227 2 R2 0.00422 0.00089 -0.00001 0.00598 3 R3 0.00345 -0.00051 0.00000 0.01405 4 R4 -0.06418 -0.18211 0.00039 0.01640 5 R5 0.00003 0.00266 0.00000 0.02065 6 R6 0.58025 0.58309 -0.00088 0.03214 7 R7 -0.00416 -0.00124 0.00000 0.04196 8 R8 -0.00340 -0.00001 0.00012 0.04551 9 R9 -0.06430 -0.18198 0.00000 0.05344 10 R10 -0.00342 0.00004 -0.00014 0.06233 11 R11 -0.00420 -0.00122 0.00098 0.06269 12 R12 0.06433 0.20046 0.00000 0.06486 13 R13 -0.00003 0.00228 -0.00002 0.06719 14 R14 0.00343 -0.00049 0.00030 0.06758 15 R15 0.00419 0.00093 0.00053 0.07225 16 R16 -0.57883 -0.58009 0.00000 0.07887 17 A1 -0.04747 -0.03748 -0.00018 0.08158 18 A2 -0.02291 -0.02430 -0.00001 0.08299 19 A3 -0.01980 -0.00653 0.00073 0.08418 20 A4 -0.00023 -0.00510 0.00000 0.08694 21 A5 -0.00951 0.00935 -0.00002 0.09989 22 A6 0.00992 -0.00095 -0.00025 0.10259 23 A7 -0.10799 -0.09338 -0.00007 0.14915 24 A8 0.04690 0.02854 0.00001 0.14922 25 A9 0.02107 0.03348 0.00000 0.16074 26 A10 -0.04646 -0.01186 0.00173 0.16762 27 A11 -0.00825 -0.02548 -0.00001 0.19291 28 A12 0.01883 0.00785 0.00235 0.31480 29 A13 -0.10943 -0.09432 -0.00003 0.36020 30 A14 -0.00801 -0.02459 -0.00001 0.36024 31 A15 -0.04604 -0.01175 0.00000 0.36024 32 A16 0.02126 0.03338 -0.00026 0.36027 33 A17 0.04710 0.02867 0.00008 0.36047 34 A18 0.01888 0.00781 0.00009 0.36053 35 A19 0.00035 -0.00469 0.00006 0.36058 36 A20 0.00961 -0.00107 0.00038 0.36076 37 A21 -0.00982 0.00924 0.00000 0.36356 38 A22 -0.02271 -0.02422 0.00099 0.38172 39 A23 -0.04727 -0.03743 0.00000 0.39350 40 A24 -0.01976 -0.00661 -0.00346 0.39688 41 A25 0.10845 0.09968 0.00006 0.41473 42 A26 0.04666 0.00598 0.00068 0.48922 43 A27 0.00888 0.01866 0.000001000.00000 44 A28 0.10702 0.09879 0.000001000.00000 45 A29 0.00913 0.01913 0.000001000.00000 46 A30 0.04707 0.00635 0.000001000.00000 47 D1 0.16544 0.10465 0.000001000.00000 48 D2 0.16281 0.09511 0.000001000.00000 49 D3 -0.01336 -0.02812 0.000001000.00000 50 D4 -0.01599 -0.03766 0.000001000.00000 51 D5 0.05495 0.05266 0.000001000.00000 52 D6 0.16610 0.11931 0.000001000.00000 53 D7 -0.01243 -0.02222 0.000001000.00000 54 D8 0.05351 0.06436 0.000001000.00000 55 D9 0.16466 0.13102 0.000001000.00000 56 D10 -0.01388 -0.01052 0.000001000.00000 57 D11 -0.00021 -0.00068 0.000001000.00000 58 D12 0.00035 0.01019 0.000001000.00000 59 D13 0.01218 0.01109 0.000001000.00000 60 D14 -0.01244 -0.01227 0.000001000.00000 61 D15 -0.01188 -0.00140 0.000001000.00000 62 D16 -0.00005 -0.00051 0.000001000.00000 63 D17 -0.00077 -0.01156 0.000001000.00000 64 D18 -0.00021 -0.00069 0.000001000.00000 65 D19 0.01162 0.00020 0.000001000.00000 66 D20 -0.05270 -0.05082 0.000001000.00000 67 D21 -0.05104 -0.06305 0.000001000.00000 68 D22 0.01518 0.02360 0.000001000.00000 69 D23 0.01684 0.01137 0.000001000.00000 70 D24 -0.16427 -0.11794 0.000001000.00000 71 D25 -0.16260 -0.13017 0.000001000.00000 72 D26 0.01061 0.02763 0.000001000.00000 73 D27 -0.16730 -0.10505 0.000001000.00000 74 D28 0.01302 0.03769 0.000001000.00000 75 D29 -0.16489 -0.09500 0.000001000.00000 76 D30 0.05470 0.04581 0.000001000.00000 77 D31 0.05207 0.03627 0.000001000.00000 78 D32 0.00021 -0.00060 0.000001000.00000 79 D33 0.00021 -0.00055 0.000001000.00000 80 D34 0.01177 0.00082 0.000001000.00000 81 D35 -0.01151 -0.00216 0.000001000.00000 82 D36 -0.01151 -0.00211 0.000001000.00000 83 D37 0.00005 -0.00074 0.000001000.00000 84 D38 0.00021 -0.00071 0.000001000.00000 85 D39 0.00021 -0.00066 0.000001000.00000 86 D40 0.01178 0.00071 0.000001000.00000 87 D41 -0.05695 -0.04636 0.000001000.00000 88 D42 -0.05454 -0.03631 0.000001000.00000 RFO step: Lambda0=2.306116380D-05 Lambda=-1.31246848D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492256 RMS(Int)= 0.00001793 Iteration 2 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61248 0.00217 0.00000 0.00124 0.00124 2.61372 R2 2.02975 0.00024 0.00000 0.00035 0.00035 2.03010 R3 2.03105 -0.00016 0.00000 -0.00043 -0.00043 2.03062 R4 2.61006 0.00026 0.00000 0.00294 0.00294 2.61300 R5 2.03557 -0.00070 0.00000 -0.00112 -0.00112 2.03445 R6 4.01109 0.00162 0.00000 -0.00457 -0.00457 4.00652 R7 2.02948 0.00022 0.00000 0.00041 0.00041 2.02989 R8 2.03037 -0.00011 0.00000 -0.00016 -0.00016 2.03021 R9 2.61006 0.00024 0.00000 0.00290 0.00290 2.61297 R10 2.03038 -0.00011 0.00000 -0.00016 -0.00016 2.03022 R11 2.02948 0.00022 0.00000 0.00041 0.00041 2.02989 R12 2.61249 0.00218 0.00000 0.00127 0.00127 2.61376 R13 2.03558 -0.00071 0.00000 -0.00113 -0.00113 2.03446 R14 2.03105 -0.00016 0.00000 -0.00044 -0.00044 2.03061 R15 2.02975 0.00024 0.00000 0.00035 0.00035 2.03010 R16 3.99764 -0.00056 0.00000 0.00555 0.00555 4.00319 A1 2.08053 0.00031 0.00000 0.00490 0.00488 2.08541 A2 2.07212 0.00004 0.00000 0.00017 0.00013 2.07225 A3 1.99633 -0.00001 0.00000 0.00165 0.00163 1.99795 A4 2.11421 0.00182 0.00000 0.00445 0.00445 2.11866 A5 2.05239 -0.00078 0.00000 -0.00164 -0.00164 2.05075 A6 2.05416 -0.00094 0.00000 -0.00231 -0.00231 2.05185 A7 1.81308 -0.00066 0.00000 -0.00362 -0.00362 1.80946 A8 2.08459 0.00030 0.00000 0.00299 0.00299 2.08758 A9 2.07364 -0.00004 0.00000 -0.00167 -0.00167 2.07196 A10 1.76516 0.00026 0.00000 -0.00067 -0.00067 1.76448 A11 1.59816 -0.00001 0.00000 0.00143 0.00142 1.59958 A12 1.99920 -0.00004 0.00000 0.00015 0.00015 1.99936 A13 1.81306 -0.00066 0.00000 -0.00366 -0.00365 1.80940 A14 1.59830 -0.00001 0.00000 0.00146 0.00146 1.59976 A15 1.76499 0.00027 0.00000 -0.00068 -0.00068 1.76431 A16 2.07353 -0.00004 0.00000 -0.00171 -0.00171 2.07182 A17 2.08471 0.00030 0.00000 0.00303 0.00303 2.08774 A18 1.99922 -0.00004 0.00000 0.00016 0.00016 1.99938 A19 2.11419 0.00182 0.00000 0.00446 0.00446 2.11864 A20 2.05413 -0.00093 0.00000 -0.00231 -0.00231 2.05182 A21 2.05240 -0.00078 0.00000 -0.00163 -0.00163 2.05077 A22 2.07219 0.00004 0.00000 0.00022 0.00018 2.07237 A23 2.08043 0.00030 0.00000 0.00485 0.00483 2.08526 A24 1.99632 -0.00001 0.00000 0.00164 0.00161 1.99794 A25 1.81545 -0.00042 0.00000 -0.00550 -0.00549 1.80996 A26 1.76422 0.00016 0.00000 -0.00196 -0.00195 1.76227 A27 1.61323 -0.00039 0.00000 -0.00521 -0.00522 1.60802 A28 1.81553 -0.00042 0.00000 -0.00546 -0.00545 1.81008 A29 1.61315 -0.00039 0.00000 -0.00529 -0.00529 1.60785 A30 1.76427 0.00017 0.00000 -0.00190 -0.00189 1.76238 D1 3.06199 0.00020 0.00000 0.00276 0.00275 3.06474 D2 0.30117 0.00012 0.00000 0.00186 0.00185 0.30302 D3 -0.64266 0.00085 0.00000 0.01615 0.01615 -0.62651 D4 2.87970 0.00076 0.00000 0.01525 0.01525 2.89495 D5 -1.11393 -0.00003 0.00000 -0.00737 -0.00737 -1.12130 D6 -3.06149 -0.00004 0.00000 -0.00544 -0.00544 -3.06693 D7 0.62576 -0.00045 0.00000 -0.00842 -0.00842 0.61734 D8 1.64652 0.00009 0.00000 -0.00633 -0.00633 1.64019 D9 -0.30104 0.00008 0.00000 -0.00440 -0.00440 -0.30544 D10 -2.89698 -0.00034 0.00000 -0.00737 -0.00737 -2.90435 D11 -0.00078 0.00000 0.00000 -0.00023 -0.00023 -0.00101 D12 2.09743 -0.00016 0.00000 -0.00221 -0.00222 2.09521 D13 -2.17162 -0.00018 0.00000 -0.00180 -0.00180 -2.17342 D14 2.17001 0.00018 0.00000 0.00132 0.00132 2.17133 D15 -2.01497 0.00002 0.00000 -0.00066 -0.00066 -2.01564 D16 -0.00083 0.00000 0.00000 -0.00025 -0.00025 -0.00108 D17 -2.09906 0.00017 0.00000 0.00172 0.00173 -2.09734 D18 -0.00086 0.00000 0.00000 -0.00026 -0.00026 -0.00112 D19 2.01328 -0.00001 0.00000 0.00015 0.00015 2.01344 D20 1.11464 0.00002 0.00000 0.00757 0.00758 1.12222 D21 -1.64567 -0.00010 0.00000 0.00647 0.00647 -1.63920 D22 -0.62516 0.00045 0.00000 0.00862 0.00861 -0.61654 D23 2.89771 0.00033 0.00000 0.00751 0.00751 2.90522 D24 3.06204 0.00004 0.00000 0.00563 0.00563 3.06766 D25 0.30172 -0.00009 0.00000 0.00452 0.00452 0.30624 D26 0.64343 -0.00085 0.00000 -0.01597 -0.01597 0.62746 D27 -3.06127 -0.00021 0.00000 -0.00261 -0.00260 -3.06387 D28 -2.87908 -0.00077 0.00000 -0.01500 -0.01501 -2.89409 D29 -0.30059 -0.00013 0.00000 -0.00165 -0.00164 -0.30223 D30 1.11591 0.00014 0.00000 0.00665 0.00666 1.12257 D31 -1.64491 0.00006 0.00000 0.00575 0.00576 -1.63915 D32 -0.00078 0.00000 0.00000 -0.00024 -0.00024 -0.00103 D33 -2.10263 0.00017 0.00000 0.00225 0.00224 -2.10038 D34 2.16601 0.00024 0.00000 0.00209 0.00208 2.16810 D35 -2.16763 -0.00024 0.00000 -0.00259 -0.00259 -2.17021 D36 2.01372 -0.00008 0.00000 -0.00009 -0.00010 2.01362 D37 -0.00083 0.00000 0.00000 -0.00026 -0.00026 -0.00109 D38 2.10100 -0.00016 0.00000 -0.00278 -0.00277 2.09823 D39 -0.00085 0.00000 0.00000 -0.00028 -0.00028 -0.00113 D40 -2.01539 0.00008 0.00000 -0.00045 -0.00044 -2.01583 D41 -1.11511 -0.00015 0.00000 -0.00642 -0.00643 -1.12154 D42 1.64556 -0.00006 0.00000 -0.00546 -0.00547 1.64010 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.024696 0.001800 NO RMS Displacement 0.004924 0.001200 NO Predicted change in Energy=-5.423379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059619 -0.532900 0.175846 2 6 0 0.090334 0.342553 1.236091 3 6 0 1.185707 0.274153 2.077191 4 6 0 0.982458 -1.617913 3.011994 5 6 0 -0.176308 -2.132306 2.460104 6 6 0 -0.264297 -2.422821 1.110679 7 1 0 -0.956088 -0.498984 -0.415148 8 1 0 -0.795554 0.826568 1.610210 9 1 0 -1.096677 -1.972042 2.995153 10 1 0 0.602870 -2.810037 0.607934 11 1 0 -1.200821 -2.753302 0.701060 12 1 0 0.815955 -0.848547 -0.361194 13 1 0 1.239760 0.922370 2.932025 14 1 0 2.138618 0.001604 1.662599 15 1 0 1.928871 -1.946243 2.623773 16 1 0 0.998023 -1.338654 4.049112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383121 0.000000 3 C 2.411905 1.382740 0.000000 4 C 3.210438 2.791620 2.120160 0.000000 5 C 2.790977 2.773848 2.791550 1.382722 0.000000 6 C 2.118397 2.790839 3.210969 2.411902 1.383145 7 H 1.074281 2.128326 3.375912 4.093319 3.397480 8 H 2.108828 1.076584 2.109177 3.331938 3.140178 9 H 3.330932 3.140166 3.331264 2.109145 1.076588 10 H 2.410590 3.255165 3.465637 2.710119 2.120607 11 H 2.551152 3.396713 4.093255 3.375830 2.128262 12 H 1.074557 2.120511 2.709778 3.463819 3.254589 13 H 3.376791 2.129216 1.074173 2.554532 3.399853 14 H 2.707097 2.119816 1.074341 2.404248 3.247841 15 H 3.456006 3.247224 2.404413 1.074344 2.119714 16 H 4.095124 3.400506 2.554377 1.074171 2.129292 6 7 8 9 10 6 C 0.000000 7 H 2.551052 0.000000 8 H 3.330209 2.425889 0.000000 9 H 2.108862 3.717501 3.137030 0.000000 10 H 1.074555 2.969513 4.023064 3.047870 0.000000 11 H 1.074282 2.527403 3.715679 2.425711 1.806985 12 H 2.410745 1.806997 3.047853 4.023117 2.198194 13 H 4.095093 4.248007 2.428760 3.720288 4.442734 14 H 3.457810 3.760961 3.048388 4.017227 3.372857 15 H 2.706763 4.433124 4.017248 3.048366 2.562816 16 H 3.376871 4.945019 3.722008 2.428946 3.763352 11 12 13 14 15 11 H 0.000000 12 H 2.970499 0.000000 13 H 4.944108 3.763117 0.000000 14 H 4.434627 2.562798 1.807538 0.000000 15 H 3.760737 3.369503 2.966282 2.182191 0.000000 16 H 4.248011 4.441189 2.533485 2.965247 1.807550 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 1.058446 -1.206333 0.179048 2 6 0 1.386908 -0.000803 -0.414107 3 6 0 1.060842 1.205570 0.177767 4 6 0 -1.059318 1.206546 0.178709 5 6 0 -1.386939 0.001070 -0.414093 6 6 0 -1.059950 -1.205356 0.178108 7 1 0 1.262696 -2.124223 -0.340414 8 1 0 1.568501 -0.002070 -1.475265 9 1 0 -1.568528 0.000893 -1.475256 10 1 0 -1.100272 -1.282897 1.249103 11 1 0 -1.264705 -2.122472 -0.342522 12 1 0 1.097922 -1.282701 1.250161 13 1 0 1.267790 2.123781 -0.339832 14 1 0 1.092274 1.280091 1.249060 15 1 0 -1.089917 1.279897 1.250109 16 1 0 -1.265694 2.125536 -0.337731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366468 3.7971556 2.3960505 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 229.2281759704 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) = -231.602722841 A.U. after 10 cycles Convg = 0.8513D-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 -0.000319164 0.001107342 -0.000502144 2 6 0.000989199 0.000215422 0.000002637 3 6 -0.000580446 0.001817340 -0.001149918 4 6 -0.000976926 -0.001896953 0.000683194 5 6 0.000928933 -0.000285817 0.000251259 6 6 -0.000548214 -0.000989139 0.000533485 7 1 0.000155320 0.000304870 -0.000063688 8 1 0.000110913 -0.000442468 0.000233254 9 1 0.000206258 0.000424994 -0.000197832 10 1 0.000133771 0.000581070 -0.000103229 11 1 0.000098546 -0.000272764 0.000213133 12 1 0.000019418 -0.000443777 0.000395142 13 1 -0.000078535 0.000135570 -0.000182520 14 1 -0.000019049 -0.000107909 -0.000013239 15 1 0.000004279 0.000054515 -0.000085042 16 1 -0.000124302 -0.000202296 -0.000014491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896953 RMS 0.000591430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001905705 RMS 0.000314876 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 11 12 13 14 15 Eigenvalues --- -0.17346 0.00580 0.00945 0.01413 0.01995 Eigenvalues --- 0.02064 0.04172 0.04461 0.05335 0.06219 Eigenvalues --- 0.06252 0.06478 0.06691 0.06745 0.07209 Eigenvalues --- 0.07887 0.08122 0.08201 0.08288 0.08687 Eigenvalues --- 0.09933 0.10287 0.14931 0.14936 0.16008 Eigenvalues --- 0.18256 0.19285 0.29494 0.36019 0.36024 Eigenvalues --- 0.36024 0.36025 0.36047 0.36054 0.36058 Eigenvalues --- 0.36100 0.36356 0.38012 0.38780 0.39322 Eigenvalues --- 0.41473 0.490171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.20293 0.00180 -0.00044 -0.17797 0.00237 R6 R7 R8 R9 R10 1 0.59094 -0.00071 -0.00084 -0.17792 -0.00081 R11 R12 R13 R14 R15 1 -0.00069 0.20293 0.00201 -0.00040 0.00184 R16 A1 A2 A3 A4 1 -0.57238 -0.02987 -0.02083 -0.00338 0.00306 A5 A6 A7 A8 A9 1 0.00799 -0.00095 -0.10498 0.03785 0.03316 A10 A11 A12 A13 A14 1 -0.01398 -0.03514 0.01040 -0.10604 -0.03400 A15 A16 A17 A18 A19 1 -0.01412 0.03284 0.03822 0.01040 0.00346 A20 A21 A22 A23 A24 1 -0.00119 0.00805 -0.02057 -0.03004 -0.00353 A25 A26 A27 A28 A29 1 0.08836 -0.00462 0.01685 0.08778 0.01694 A30 D1 D2 D3 D4 1 -0.00402 0.10798 0.07844 0.00017 -0.02937 D5 D6 D7 D8 D9 1 0.03426 0.10751 -0.05894 0.06568 0.13893 D10 D11 D12 D13 D14 1 -0.02752 -0.00255 0.00309 0.00416 -0.00921 D15 D16 D17 D18 D19 1 -0.00356 -0.00250 -0.00839 -0.00275 -0.00168 D20 D21 D22 D23 D24 1 -0.03077 -0.06282 0.06180 0.02975 -0.10479 D25 D26 D27 D28 D29 1 -0.13683 0.00121 -0.10673 0.03131 -0.07663 D30 D31 D32 D33 D34 1 0.06613 0.03659 -0.00261 -0.00253 -0.00231 D35 D36 D37 D38 D39 1 -0.00306 -0.00298 -0.00276 -0.00289 -0.00281 D40 D41 D42 1 -0.00259 -0.06462 -0.03452 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06440 0.20293 0.00083 -0.17346 2 R2 0.00421 0.00180 -0.00022 0.00580 3 R3 0.00344 -0.00044 -0.00074 0.00945 4 R4 -0.06428 -0.17797 0.00000 0.01413 5 R5 0.00003 0.00237 0.00049 0.01995 6 R6 0.57959 0.59094 -0.00002 0.02064 7 R7 -0.00417 -0.00071 0.00000 0.04172 8 R8 -0.00341 -0.00084 0.00002 0.04461 9 R9 -0.06439 -0.17792 0.00000 0.05335 10 R10 -0.00344 -0.00081 -0.00015 0.06219 11 R11 -0.00421 -0.00069 0.00001 0.06252 12 R12 0.06429 0.20293 0.00000 0.06478 13 R13 -0.00003 0.00201 -0.00001 0.06691 14 R14 0.00342 -0.00040 0.00012 0.06745 15 R15 0.00417 0.00184 0.00009 0.07209 16 R16 -0.57947 -0.57238 0.00000 0.07887 17 A1 -0.04678 -0.02987 0.00003 0.08122 18 A2 -0.02189 -0.02083 0.00027 0.08201 19 A3 -0.01920 -0.00338 0.00001 0.08288 20 A4 -0.00029 0.00306 0.00000 0.08687 21 A5 -0.00959 0.00799 0.00006 0.09933 22 A6 0.00991 -0.00095 0.00013 0.10287 23 A7 -0.10744 -0.10498 0.00000 0.14931 24 A8 0.04658 0.03785 -0.00001 0.14936 25 A9 0.02093 0.03316 0.00000 0.16008 26 A10 -0.04641 -0.01398 -0.00084 0.18256 27 A11 -0.00874 -0.03514 0.00001 0.19285 28 A12 0.01875 0.01040 0.00135 0.29494 29 A13 -0.10887 -0.10604 -0.00005 0.36019 30 A14 -0.00850 -0.03400 -0.00001 0.36024 31 A15 -0.04599 -0.01412 0.00000 0.36024 32 A16 0.02110 0.03284 -0.00002 0.36025 33 A17 0.04679 0.03822 -0.00001 0.36047 34 A18 0.01880 0.01040 -0.00001 0.36054 35 A19 0.00025 0.00346 -0.00001 0.36058 36 A20 0.00962 -0.00119 -0.00012 0.36100 37 A21 -0.00988 0.00805 0.00000 0.36356 38 A22 -0.02171 -0.02057 0.00054 0.38012 39 A23 -0.04657 -0.03004 -0.00062 0.38780 40 A24 -0.01915 -0.00353 0.00000 0.39322 41 A25 0.10880 0.08836 0.00000 0.41473 42 A26 0.04629 -0.00462 -0.00196 0.49017 43 A27 0.00847 0.01685 0.000001000.00000 44 A28 0.10737 0.08778 0.000001000.00000 45 A29 0.00871 0.01694 0.000001000.00000 46 A30 0.04670 -0.00402 0.000001000.00000 47 D1 0.16511 0.10798 0.000001000.00000 48 D2 0.16294 0.07844 0.000001000.00000 49 D3 -0.01426 0.00017 0.000001000.00000 50 D4 -0.01643 -0.02937 0.000001000.00000 51 D5 0.05572 0.03426 0.000001000.00000 52 D6 0.16695 0.10751 0.000001000.00000 53 D7 -0.01170 -0.05894 0.000001000.00000 54 D8 0.05383 0.06568 0.000001000.00000 55 D9 0.16506 0.13893 0.000001000.00000 56 D10 -0.01359 -0.02752 0.000001000.00000 57 D11 -0.00020 -0.00255 0.000001000.00000 58 D12 0.00030 0.00309 0.000001000.00000 59 D13 0.01187 0.00416 0.000001000.00000 60 D14 -0.01212 -0.00921 0.000001000.00000 61 D15 -0.01163 -0.00356 0.000001000.00000 62 D16 -0.00005 -0.00250 0.000001000.00000 63 D17 -0.00070 -0.00839 0.000001000.00000 64 D18 -0.00021 -0.00275 0.000001000.00000 65 D19 0.01137 -0.00168 0.000001000.00000 66 D20 -0.05345 -0.03077 0.000001000.00000 67 D21 -0.05135 -0.06282 0.000001000.00000 68 D22 0.01446 0.06180 0.000001000.00000 69 D23 0.01656 0.02975 0.000001000.00000 70 D24 -0.16510 -0.10479 0.000001000.00000 71 D25 -0.16300 -0.13683 0.000001000.00000 72 D26 0.01151 0.00121 0.000001000.00000 73 D27 -0.16696 -0.10673 0.000001000.00000 74 D28 0.01346 0.03131 0.000001000.00000 75 D29 -0.16500 -0.07663 0.000001000.00000 76 D30 0.05363 0.06613 0.000001000.00000 77 D31 0.05146 0.03659 0.000001000.00000 78 D32 0.00020 -0.00261 0.000001000.00000 79 D33 0.00035 -0.00253 0.000001000.00000 80 D34 0.01177 -0.00231 0.000001000.00000 81 D35 -0.01152 -0.00306 0.000001000.00000 82 D36 -0.01137 -0.00298 0.000001000.00000 83 D37 0.00005 -0.00276 0.000001000.00000 84 D38 0.00006 -0.00289 0.000001000.00000 85 D39 0.00021 -0.00281 0.000001000.00000 86 D40 0.01163 -0.00259 0.000001000.00000 87 D41 -0.05590 -0.06462 0.000001000.00000 88 D42 -0.05394 -0.03452 0.000001000.00000 RFO step: Lambda0=4.012146878D-06 Lambda=-9.82972654D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00876916 RMS(Int)= 0.00006332 Iteration 2 RMS(Cart)= 0.00007156 RMS(Int)= 0.00002703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61372 -0.00023 0.00000 -0.00372 -0.00372 2.61000 R2 2.03010 -0.00008 0.00000 -0.00107 -0.00107 2.02903 R3 2.03062 -0.00005 0.00000 -0.00046 -0.00046 2.03016 R4 2.61300 -0.00100 0.00000 -0.00220 -0.00220 2.61080 R5 2.03445 -0.00021 0.00000 0.00096 0.00096 2.03541 R6 4.00652 0.00191 0.00000 0.01864 0.01864 4.02516 R7 2.02989 -0.00007 0.00000 -0.00074 -0.00074 2.02915 R8 2.03021 0.00002 0.00000 0.00029 0.00029 2.03050 R9 2.61297 -0.00100 0.00000 -0.00229 -0.00229 2.61068 R10 2.03022 0.00002 0.00000 0.00030 0.00030 2.03052 R11 2.02989 -0.00007 0.00000 -0.00075 -0.00075 2.02914 R12 2.61376 -0.00023 0.00000 -0.00363 -0.00363 2.61013 R13 2.03446 -0.00021 0.00000 0.00095 0.00095 2.03540 R14 2.03061 -0.00005 0.00000 -0.00047 -0.00047 2.03015 R15 2.03010 -0.00008 0.00000 -0.00106 -0.00106 2.02904 R16 4.00319 0.00099 0.00000 0.02606 0.02606 4.02925 A1 2.08541 -0.00009 0.00000 0.00414 0.00410 2.08950 A2 2.07225 0.00005 0.00000 0.00112 0.00104 2.07329 A3 1.99795 0.00009 0.00000 0.00507 0.00500 2.00296 A4 2.11866 0.00031 0.00000 -0.00555 -0.00559 2.11307 A5 2.05075 -0.00013 0.00000 0.00336 0.00338 2.05413 A6 2.05185 -0.00021 0.00000 0.00249 0.00250 2.05435 A7 1.80946 -0.00004 0.00000 -0.00494 -0.00501 1.80445 A8 2.08758 -0.00012 0.00000 0.00079 0.00078 2.08837 A9 2.07196 0.00003 0.00000 0.00048 0.00048 2.07244 A10 1.76448 0.00025 0.00000 -0.00330 -0.00327 1.76121 A11 1.59958 -0.00013 0.00000 0.00194 0.00196 1.60154 A12 1.99936 0.00005 0.00000 0.00223 0.00223 2.00158 A13 1.80940 -0.00004 0.00000 -0.00528 -0.00534 1.80406 A14 1.59976 -0.00013 0.00000 0.00250 0.00251 1.60227 A15 1.76431 0.00025 0.00000 -0.00376 -0.00373 1.76058 A16 2.07182 0.00003 0.00000 0.00009 0.00009 2.07191 A17 2.08774 -0.00011 0.00000 0.00125 0.00123 2.08897 A18 1.99938 0.00005 0.00000 0.00229 0.00228 2.00166 A19 2.11864 0.00031 0.00000 -0.00551 -0.00554 2.11310 A20 2.05182 -0.00021 0.00000 0.00238 0.00240 2.05422 A21 2.05077 -0.00013 0.00000 0.00348 0.00350 2.05426 A22 2.07237 0.00005 0.00000 0.00156 0.00148 2.07385 A23 2.08526 -0.00009 0.00000 0.00364 0.00360 2.08886 A24 1.99794 0.00009 0.00000 0.00500 0.00493 2.00287 A25 1.80996 0.00007 0.00000 -0.00661 -0.00667 1.80329 A26 1.76227 0.00024 0.00000 -0.00446 -0.00441 1.75786 A27 1.60802 -0.00040 0.00000 -0.00855 -0.00854 1.59947 A28 1.81008 0.00007 0.00000 -0.00627 -0.00633 1.80374 A29 1.60785 -0.00041 0.00000 -0.00916 -0.00915 1.59870 A30 1.76238 0.00024 0.00000 -0.00392 -0.00387 1.75852 D1 3.06474 0.00012 0.00000 0.00841 0.00836 3.07310 D2 0.30302 0.00028 0.00000 0.00693 0.00690 0.30992 D3 -0.62651 0.00025 0.00000 0.03038 0.03039 -0.59612 D4 2.89495 0.00040 0.00000 0.02890 0.02893 2.92388 D5 -1.12130 0.00022 0.00000 -0.01387 -0.01386 -1.13516 D6 -3.06693 0.00000 0.00000 -0.00665 -0.00663 -3.07356 D7 0.61734 0.00005 0.00000 -0.01436 -0.01436 0.60298 D8 1.64019 0.00009 0.00000 -0.01221 -0.01222 1.62797 D9 -0.30544 -0.00013 0.00000 -0.00499 -0.00498 -0.31042 D10 -2.90435 -0.00008 0.00000 -0.01270 -0.01271 -2.91707 D11 -0.00101 0.00000 0.00000 -0.00353 -0.00353 -0.00454 D12 2.09521 -0.00001 0.00000 -0.00361 -0.00362 2.09159 D13 -2.17342 0.00004 0.00000 -0.00116 -0.00117 -2.17459 D14 2.17133 -0.00004 0.00000 -0.00607 -0.00606 2.16527 D15 -2.01564 -0.00005 0.00000 -0.00616 -0.00615 -2.02179 D16 -0.00108 0.00000 0.00000 -0.00370 -0.00371 -0.00479 D17 -2.09734 0.00002 0.00000 -0.00374 -0.00374 -2.10108 D18 -0.00112 0.00000 0.00000 -0.00383 -0.00383 -0.00495 D19 2.01344 0.00006 0.00000 -0.00138 -0.00138 2.01206 D20 1.12222 -0.00023 0.00000 0.01722 0.01720 1.13943 D21 -1.63920 -0.00009 0.00000 0.01536 0.01536 -1.62384 D22 -0.61654 -0.00005 0.00000 0.01737 0.01737 -0.59917 D23 2.90522 0.00008 0.00000 0.01551 0.01553 2.92075 D24 3.06766 -0.00001 0.00000 0.00941 0.00938 3.07705 D25 0.30624 0.00013 0.00000 0.00755 0.00754 0.31378 D26 0.62746 -0.00026 0.00000 -0.02730 -0.02731 0.60015 D27 -3.06387 -0.00013 0.00000 -0.00563 -0.00559 -3.06945 D28 -2.89409 -0.00041 0.00000 -0.02567 -0.02570 -2.91978 D29 -0.30223 -0.00028 0.00000 -0.00400 -0.00397 -0.30620 D30 1.12257 -0.00017 0.00000 0.01661 0.01658 1.13916 D31 -1.63915 -0.00002 0.00000 0.01513 0.01512 -1.62403 D32 -0.00103 0.00000 0.00000 -0.00359 -0.00359 -0.00461 D33 -2.10038 0.00006 0.00000 -0.00127 -0.00129 -2.10167 D34 2.16810 0.00003 0.00000 -0.00376 -0.00377 2.16433 D35 -2.17021 -0.00002 0.00000 -0.00361 -0.00360 -2.17381 D36 2.01362 0.00004 0.00000 -0.00129 -0.00130 2.01232 D37 -0.00109 0.00000 0.00000 -0.00378 -0.00378 -0.00487 D38 2.09823 -0.00006 0.00000 -0.00624 -0.00623 2.09200 D39 -0.00113 0.00000 0.00000 -0.00392 -0.00392 -0.00505 D40 -2.01583 -0.00003 0.00000 -0.00641 -0.00640 -2.02224 D41 -1.12154 0.00017 0.00000 -0.01315 -0.01313 -1.13467 D42 1.64010 0.00002 0.00000 -0.01152 -0.01151 1.62858 Item Value Threshold Converged? Maximum Force 0.001906 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.035524 0.001800 NO RMS Displacement 0.008779 0.001200 NO Predicted change in Energy=-4.746730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055336 -0.526446 0.174647 2 6 0 0.084345 0.342227 1.239296 3 6 0 1.184484 0.277757 2.072538 4 6 0 0.982629 -1.624397 3.009594 5 6 0 -0.181375 -2.128221 2.462027 6 6 0 -0.264657 -2.427947 1.116291 7 1 0 -0.948284 -0.499200 -0.420976 8 1 0 -0.805767 0.813774 1.620696 9 1 0 -1.101499 -1.953243 2.993887 10 1 0 0.607109 -2.805812 0.614914 11 1 0 -1.199287 -2.755253 0.701304 12 1 0 0.825476 -0.848400 -0.349443 13 1 0 1.240028 0.921810 2.929925 14 1 0 2.135641 0.006867 1.652467 15 1 0 1.924981 -1.956841 2.614609 16 1 0 1.004743 -1.343177 4.045653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381152 0.000000 3 C 2.405387 1.381577 0.000000 4 C 3.212443 2.794365 2.130025 0.000000 5 C 2.795296 2.769259 2.793922 1.381511 0.000000 6 C 2.132186 2.794780 3.214848 2.405412 1.381223 7 H 1.073716 2.128573 3.371939 4.094301 3.399054 8 H 2.109596 1.077090 2.110113 3.327473 3.122986 9 H 3.328411 3.123140 3.324450 2.109970 1.077089 10 H 2.414162 3.251659 3.459252 2.696525 2.119591 11 H 2.559995 3.395811 4.094117 3.371616 2.128253 12 H 1.074316 2.119188 2.695015 3.451087 3.249009 13 H 3.371494 2.128320 1.073780 2.560424 3.397353 14 H 2.696063 2.119197 1.074496 2.415006 3.253084 15 H 3.452694 3.250406 2.415699 1.074505 2.118817 16 H 4.095792 3.400495 2.559867 1.073775 2.128624 6 7 8 9 10 6 C 0.000000 7 H 2.559415 0.000000 8 H 3.325053 2.431592 0.000000 9 H 2.109743 3.714702 3.103143 0.000000 10 H 1.074308 2.968632 4.013630 3.050529 0.000000 11 H 1.073721 2.532251 3.706494 2.430786 1.809167 12 H 2.414899 1.809221 3.050447 4.013947 2.192973 13 H 4.095634 4.246942 2.431261 3.708473 4.433399 14 H 3.460814 3.750449 3.050245 4.015037 3.365128 15 H 2.694700 4.426640 4.015116 3.050155 2.540928 16 H 3.371834 4.947463 3.716289 2.432005 3.750652 11 12 13 14 15 11 H 0.000000 12 H 2.973185 0.000000 13 H 4.943461 3.749634 0.000000 14 H 4.433482 2.540799 1.808630 0.000000 15 H 3.749566 3.350098 2.975772 2.196871 0.000000 16 H 4.246926 4.426490 2.535819 2.971345 1.808676 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 1.062875 -1.204686 0.182596 2 6 0 1.384605 -0.004069 -0.419557 3 6 0 1.068249 1.200691 0.178128 4 6 0 -1.061768 1.204812 0.182393 5 6 0 -1.384642 0.003958 -0.419498 6 6 0 -1.069302 -1.200585 0.178344 7 1 0 1.261806 -2.127190 -0.329535 8 1 0 1.551430 -0.006628 -1.483647 9 1 0 -1.551687 0.006237 -1.483552 10 1 0 -1.101551 -1.271112 1.249849 11 1 0 -1.270416 -2.119703 -0.339007 12 1 0 1.091417 -1.269914 1.254551 13 1 0 1.272222 2.119730 -0.338364 14 1 0 1.103559 1.270852 1.249749 15 1 0 -1.093307 1.269798 1.254466 16 1 0 -1.263568 2.127206 -0.328940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487882 3.7805719 2.3973627 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 229.2303481877 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) = -231.602733780 A.U. after 11 cycles Convg = 0.3129D-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 -0.001187017 0.000806524 -0.000353001 2 6 0.000802835 -0.000113474 -0.001090430 3 6 0.000022132 0.000711228 0.001096405 4 6 -0.000023094 0.000382654 0.001244424 5 6 0.000721985 -0.000926874 -0.000668428 6 6 -0.001330873 -0.000512746 0.000283170 7 1 -0.000027437 0.000174581 -0.000286569 8 1 0.000651091 -0.000144564 -0.000362924 9 1 0.000627883 -0.000304683 -0.000288833 10 1 -0.000103884 -0.000082129 0.000061918 11 1 -0.000065084 -0.000385501 -0.000047082 12 1 -0.000092132 0.000135478 -0.000086753 13 1 0.000127350 0.000223147 0.000055826 14 1 -0.000100902 0.000071103 0.000095363 15 1 -0.000081043 0.000031237 0.000145074 16 1 0.000058186 -0.000065982 0.000201839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330873 RMS 0.000520771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001789735 RMS 0.000455845 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 10 11 12 13 14 15 16 Eigenvalues --- -0.17420 0.00666 0.01425 0.01438 0.02065 Eigenvalues --- 0.02149 0.04167 0.04431 0.05323 0.06257 Eigenvalues --- 0.06271 0.06469 0.06650 0.06745 0.07230 Eigenvalues --- 0.07892 0.08068 0.08171 0.08274 0.08674 Eigenvalues --- 0.09874 0.10220 0.14926 0.14929 0.15921 Eigenvalues --- 0.17867 0.19199 0.27920 0.36019 0.36024 Eigenvalues --- 0.36024 0.36028 0.36046 0.36054 0.36058 Eigenvalues --- 0.36103 0.36356 0.38019 0.38444 0.39337 Eigenvalues --- 0.41442 0.477761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.20364 0.00210 -0.00001 -0.17882 0.00264 R6 R7 R8 R9 R10 1 0.58283 -0.00076 -0.00101 -0.17872 -0.00102 R11 R12 R13 R14 R15 1 -0.00072 0.20351 0.00229 0.00007 0.00211 R16 A1 A2 A3 A4 1 -0.57926 -0.03166 -0.01955 -0.00468 0.00233 A5 A6 A7 A8 A9 1 0.00763 -0.00039 -0.10208 0.03636 0.03269 A10 A11 A12 A13 A14 1 -0.01201 -0.03702 0.00961 -0.10306 -0.03618 A15 A16 A17 A18 A19 1 -0.01182 0.03252 0.03653 0.00957 0.00230 A20 A21 A22 A23 A24 1 -0.00050 0.00793 -0.01964 -0.03144 -0.00481 A25 A26 A27 A28 A29 1 0.09181 -0.00466 0.02133 0.09105 0.02174 A30 D1 D2 D3 D4 1 -0.00438 0.10367 0.07556 -0.01359 -0.04170 D5 D6 D7 D8 D9 1 0.04060 0.10993 -0.05336 0.07039 0.13972 D10 D11 D12 D13 D14 1 -0.02357 -0.00098 0.00437 0.00444 -0.00638 D15 D16 D17 D18 D19 1 -0.00102 -0.00095 -0.00649 -0.00113 -0.00106 D20 D21 D22 D23 D24 1 -0.03842 -0.06876 0.05512 0.02477 -0.10819 D25 D26 D27 D28 D29 1 -0.13853 0.01382 -0.10338 0.04241 -0.07479 D30 D31 D32 D33 D34 1 0.06002 0.03192 -0.00131 -0.00266 -0.00206 D35 D36 D37 D38 D39 1 -0.00043 -0.00177 -0.00118 0.00018 -0.00117 D40 D41 D42 1 -0.00058 -0.05987 -0.03128 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06446 0.20364 -0.00059 -0.17420 2 R2 0.00420 0.00210 -0.00013 0.00666 3 R3 0.00343 -0.00001 0.00004 0.01425 4 R4 -0.06447 -0.17882 0.00028 0.01438 5 R5 0.00003 0.00264 -0.00001 0.02065 6 R6 0.57859 0.58283 0.00106 0.02149 7 R7 -0.00418 -0.00076 0.00000 0.04167 8 R8 -0.00342 -0.00101 0.00058 0.04431 9 R9 -0.06455 -0.17872 -0.00001 0.05323 10 R10 -0.00344 -0.00102 0.00014 0.06257 11 R11 -0.00422 -0.00072 -0.00001 0.06271 12 R12 0.06438 0.20351 0.00000 0.06469 13 R13 -0.00003 0.00229 -0.00001 0.06650 14 R14 0.00341 0.00007 -0.00038 0.06745 15 R15 0.00416 0.00211 0.00022 0.07230 16 R16 -0.57940 -0.57926 0.00000 0.07892 17 A1 -0.04563 -0.03166 0.00039 0.08068 18 A2 -0.02035 -0.01955 -0.00003 0.08171 19 A3 -0.01827 -0.00468 0.00000 0.08274 20 A4 -0.00011 0.00233 0.00000 0.08674 21 A5 -0.00999 0.00763 0.00004 0.09874 22 A6 0.01002 -0.00039 0.00003 0.10220 23 A7 -0.10710 -0.10208 -0.00002 0.14926 24 A8 0.04576 0.03636 0.00003 0.14929 25 A9 0.02073 0.03269 0.00000 0.15921 26 A10 -0.04602 -0.01201 -0.00044 0.17867 27 A11 -0.00944 -0.03702 -0.00001 0.19199 28 A12 0.01854 0.00961 0.00314 0.27920 29 A13 -0.10855 -0.10306 0.00003 0.36019 30 A14 -0.00917 -0.03618 0.00001 0.36024 31 A15 -0.04562 -0.01182 0.00000 0.36024 32 A16 0.02078 0.03252 -0.00017 0.36028 33 A17 0.04604 0.03653 -0.00001 0.36046 34 A18 0.01859 0.00957 0.00003 0.36054 35 A19 -0.00002 0.00230 -0.00001 0.36058 36 A20 0.00995 -0.00050 0.00027 0.36103 37 A21 -0.01006 0.00793 0.00000 0.36356 38 A22 -0.02030 -0.01964 0.00019 0.38019 39 A23 -0.04536 -0.03144 -0.00232 0.38444 40 A24 -0.01822 -0.00481 0.00001 0.39337 41 A25 0.10914 0.09181 0.00004 0.41442 42 A26 0.04549 -0.00466 0.00067 0.47776 43 A27 0.00852 0.02133 0.000001000.00000 44 A28 0.10769 0.09105 0.000001000.00000 45 A29 0.00879 0.02174 0.000001000.00000 46 A30 0.04589 -0.00438 0.000001000.00000 47 D1 0.16527 0.10367 0.000001000.00000 48 D2 0.16339 0.07556 0.000001000.00000 49 D3 -0.01479 -0.01359 0.000001000.00000 50 D4 -0.01667 -0.04170 0.000001000.00000 51 D5 0.05719 0.04060 0.000001000.00000 52 D6 0.16792 0.10993 0.000001000.00000 53 D7 -0.01098 -0.05336 0.000001000.00000 54 D8 0.05489 0.07039 0.000001000.00000 55 D9 0.16562 0.13972 0.000001000.00000 56 D10 -0.01329 -0.02357 0.000001000.00000 57 D11 -0.00005 -0.00098 0.000001000.00000 58 D12 0.00004 0.00437 0.000001000.00000 59 D13 0.01124 0.00444 0.000001000.00000 60 D14 -0.01136 -0.00638 0.000001000.00000 61 D15 -0.01128 -0.00102 0.000001000.00000 62 D16 -0.00007 -0.00095 0.000001000.00000 63 D17 -0.00029 -0.00649 0.000001000.00000 64 D18 -0.00021 -0.00113 0.000001000.00000 65 D19 0.01099 -0.00106 0.000001000.00000 66 D20 -0.05483 -0.03842 0.000001000.00000 67 D21 -0.05236 -0.06876 0.000001000.00000 68 D22 0.01380 0.05512 0.000001000.00000 69 D23 0.01627 0.02477 0.000001000.00000 70 D24 -0.16603 -0.10819 0.000001000.00000 71 D25 -0.16356 -0.13853 0.000001000.00000 72 D26 0.01199 0.01382 0.000001000.00000 73 D27 -0.16714 -0.10338 0.000001000.00000 74 D28 0.01370 0.04241 0.000001000.00000 75 D29 -0.16544 -0.07479 0.000001000.00000 76 D30 0.05368 0.06002 0.000001000.00000 77 D31 0.05180 0.03192 0.000001000.00000 78 D32 0.00004 -0.00131 0.000001000.00000 79 D33 0.00031 -0.00266 0.000001000.00000 80 D34 0.01143 -0.00206 0.000001000.00000 81 D35 -0.01132 -0.00043 0.000001000.00000 82 D36 -0.01105 -0.00177 0.000001000.00000 83 D37 0.00007 -0.00118 0.000001000.00000 84 D38 -0.00007 0.00018 0.000001000.00000 85 D39 0.00020 -0.00117 0.000001000.00000 86 D40 0.01132 -0.00058 0.000001000.00000 87 D41 -0.05602 -0.05987 0.000001000.00000 88 D42 -0.05431 -0.03128 0.000001000.00000 RFO step: Lambda0=2.025456881D-06 Lambda=-1.24166826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00836501 RMS(Int)= 0.00003422 Iteration 2 RMS(Cart)= 0.00003970 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61000 0.00031 0.00000 0.00068 0.00068 2.61068 R2 2.02903 0.00019 0.00000 0.00037 0.00037 2.02940 R3 2.03016 -0.00007 0.00000 -0.00046 -0.00046 2.02971 R4 2.61080 0.00091 0.00000 0.00088 0.00088 2.61168 R5 2.03541 -0.00073 0.00000 -0.00160 -0.00160 2.03381 R6 4.02516 0.00071 0.00000 0.01728 0.01728 4.04244 R7 2.02915 0.00019 0.00000 0.00040 0.00040 2.02955 R8 2.03050 -0.00014 0.00000 -0.00065 -0.00065 2.02985 R9 2.61068 0.00088 0.00000 0.00059 0.00059 2.61126 R10 2.03052 -0.00013 0.00000 -0.00058 -0.00058 2.02994 R11 2.02914 0.00018 0.00000 0.00036 0.00036 2.02950 R12 2.61013 0.00034 0.00000 0.00097 0.00097 2.61111 R13 2.03540 -0.00073 0.00000 -0.00160 -0.00160 2.03381 R14 2.03015 -0.00008 0.00000 -0.00052 -0.00052 2.02963 R15 2.02904 0.00019 0.00000 0.00041 0.00041 2.02945 R16 4.02925 0.00139 0.00000 0.01816 0.01816 4.04740 A1 2.08950 0.00003 0.00000 0.00078 0.00078 2.09028 A2 2.07329 -0.00002 0.00000 0.00144 0.00144 2.07473 A3 2.00296 -0.00008 0.00000 0.00001 0.00001 2.00297 A4 2.11307 0.00179 0.00000 0.01085 0.01082 2.12389 A5 2.05413 -0.00088 0.00000 -0.00344 -0.00347 2.05066 A6 2.05435 -0.00090 0.00000 -0.00309 -0.00311 2.05123 A7 1.80445 -0.00017 0.00000 -0.00102 -0.00102 1.80343 A8 2.08837 0.00000 0.00000 0.00049 0.00049 2.08886 A9 2.07244 0.00003 0.00000 0.00241 0.00239 2.07483 A10 1.76121 0.00040 0.00000 0.00248 0.00249 1.76370 A11 1.60154 -0.00019 0.00000 -0.00790 -0.00790 1.59364 A12 2.00158 -0.00006 0.00000 0.00028 0.00028 2.00187 A13 1.80406 -0.00017 0.00000 -0.00158 -0.00158 1.80248 A14 1.60227 -0.00018 0.00000 -0.00688 -0.00688 1.59538 A15 1.76058 0.00038 0.00000 0.00140 0.00141 1.76198 A16 2.07191 0.00002 0.00000 0.00163 0.00161 2.07352 A17 2.08897 0.00002 0.00000 0.00147 0.00146 2.09043 A18 2.00166 -0.00006 0.00000 0.00040 0.00040 2.00205 A19 2.11310 0.00179 0.00000 0.01085 0.01082 2.12392 A20 2.05422 -0.00088 0.00000 -0.00305 -0.00308 2.05114 A21 2.05426 -0.00090 0.00000 -0.00348 -0.00351 2.05075 A22 2.07385 -0.00001 0.00000 0.00227 0.00226 2.07612 A23 2.08886 0.00001 0.00000 -0.00023 -0.00022 2.08863 A24 2.00287 -0.00008 0.00000 -0.00011 -0.00012 2.00275 A25 1.80329 -0.00025 0.00000 -0.00179 -0.00179 1.80149 A26 1.75786 0.00051 0.00000 0.00063 0.00063 1.75849 A27 1.59947 -0.00012 0.00000 -0.00332 -0.00332 1.59615 A28 1.80374 -0.00025 0.00000 -0.00117 -0.00118 1.80256 A29 1.59870 -0.00013 0.00000 -0.00443 -0.00442 1.59428 A30 1.75852 0.00053 0.00000 0.00174 0.00175 1.76026 D1 3.07310 -0.00010 0.00000 -0.00120 -0.00120 3.07190 D2 0.30992 0.00009 0.00000 -0.01316 -0.01316 0.29676 D3 -0.59612 -0.00028 0.00000 0.00344 0.00344 -0.59268 D4 2.92388 -0.00009 0.00000 -0.00852 -0.00852 2.91536 D5 -1.13516 0.00051 0.00000 0.00491 0.00491 -1.13025 D6 -3.07356 0.00013 0.00000 0.00230 0.00230 -3.07126 D7 0.60298 0.00019 0.00000 -0.00429 -0.00429 0.59869 D8 1.62797 0.00033 0.00000 0.01680 0.01680 1.64478 D9 -0.31042 -0.00005 0.00000 0.01419 0.01419 -0.29623 D10 -2.91707 0.00001 0.00000 0.00760 0.00760 -2.90947 D11 -0.00454 0.00002 0.00000 -0.00420 -0.00420 -0.00874 D12 2.09159 -0.00004 0.00000 -0.00479 -0.00479 2.08680 D13 -2.17459 -0.00009 0.00000 -0.00577 -0.00577 -2.18036 D14 2.16527 0.00012 0.00000 -0.00301 -0.00302 2.16225 D15 -2.02179 0.00006 0.00000 -0.00361 -0.00360 -2.02540 D16 -0.00479 0.00001 0.00000 -0.00459 -0.00459 -0.00938 D17 -2.10108 0.00007 0.00000 -0.00421 -0.00422 -2.10530 D18 -0.00495 0.00001 0.00000 -0.00481 -0.00481 -0.00976 D19 2.01206 -0.00004 0.00000 -0.00579 -0.00580 2.00626 D20 1.13943 -0.00053 0.00000 -0.00105 -0.00106 1.13837 D21 -1.62384 -0.00034 0.00000 -0.01291 -0.01292 -1.63676 D22 -0.59917 -0.00022 0.00000 0.00752 0.00753 -0.59164 D23 2.92075 -0.00003 0.00000 -0.00434 -0.00433 2.91641 D24 3.07705 -0.00017 0.00000 0.00027 0.00027 3.07732 D25 0.31378 0.00002 0.00000 -0.01159 -0.01159 0.30219 D26 0.60015 0.00024 0.00000 -0.00017 -0.00018 0.59997 D27 -3.06945 0.00006 0.00000 0.00380 0.00380 -3.06565 D28 -2.91978 0.00006 0.00000 0.01178 0.01177 -2.90801 D29 -0.30620 -0.00013 0.00000 0.01575 0.01575 -0.29045 D30 1.13916 -0.00057 0.00000 -0.00110 -0.00110 1.13806 D31 -1.62403 -0.00039 0.00000 -0.01306 -0.01306 -1.63709 D32 -0.00461 0.00002 0.00000 -0.00421 -0.00421 -0.00883 D33 -2.10167 0.00011 0.00000 -0.00509 -0.00509 -2.10676 D34 2.16433 0.00016 0.00000 -0.00419 -0.00419 2.16014 D35 -2.17381 -0.00013 0.00000 -0.00463 -0.00463 -2.17844 D36 2.01232 -0.00004 0.00000 -0.00551 -0.00551 2.00680 D37 -0.00487 0.00001 0.00000 -0.00461 -0.00461 -0.00948 D38 2.09200 -0.00008 0.00000 -0.00398 -0.00397 2.08803 D39 -0.00505 0.00001 0.00000 -0.00486 -0.00486 -0.00991 D40 -2.02224 0.00005 0.00000 -0.00396 -0.00396 -2.02619 D41 -1.13467 0.00055 0.00000 0.00504 0.00504 -1.12963 D42 1.62858 0.00037 0.00000 0.01699 0.01699 1.64558 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.029441 0.001800 NO RMS Displacement 0.008359 0.001200 NO Predicted change in Energy=-6.132105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055414 -0.523891 0.169232 2 6 0 0.089010 0.342959 1.235202 3 6 0 1.184828 0.284365 2.075314 4 6 0 0.984954 -1.627443 3.013974 5 6 0 -0.176646 -2.132283 2.461478 6 6 0 -0.269518 -2.433061 1.116076 7 1 0 -0.949302 -0.493645 -0.425192 8 1 0 -0.798555 0.824001 1.608201 9 1 0 -1.094795 -1.968823 2.998679 10 1 0 0.597228 -2.811125 0.606799 11 1 0 -1.208224 -2.757369 0.707414 12 1 0 0.822681 -0.851890 -0.355172 13 1 0 1.233341 0.930281 2.931992 14 1 0 2.139034 0.010608 1.665005 15 1 0 1.929602 -1.950431 2.617468 16 1 0 1.005007 -1.348751 4.050957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381513 0.000000 3 C 2.413426 1.382041 0.000000 4 C 3.223779 2.801647 2.139169 0.000000 5 C 2.802858 2.775094 2.800522 1.381821 0.000000 6 C 2.141794 2.801610 3.227950 2.413449 1.381738 7 H 1.073913 2.129532 3.378216 4.105449 3.408079 8 H 2.107060 1.076244 2.107892 3.341658 3.139183 9 H 3.342740 3.139360 3.335587 2.107636 1.076244 10 H 2.418439 3.255982 3.476186 2.710337 2.121212 11 H 2.570415 3.401971 4.104874 3.377422 2.128761 12 H 1.074074 2.120195 2.707303 3.461064 3.251397 13 H 3.377625 2.129210 1.073992 2.571065 3.404225 14 H 2.708990 2.120798 1.074152 2.415539 3.254032 15 H 3.459648 3.249319 2.417215 1.074197 2.119831 16 H 4.107637 3.410192 2.569547 1.073967 2.129946 6 7 8 9 10 6 C 0.000000 7 H 2.568842 0.000000 8 H 3.336243 2.427675 0.000000 9 H 2.107319 3.730980 3.133856 0.000000 10 H 1.074031 2.971107 4.020592 3.048525 0.000000 11 H 1.073941 2.544462 3.715570 2.425812 1.809052 12 H 2.420242 1.809189 3.048254 4.021514 2.194270 13 H 4.107092 4.249963 2.427410 3.718800 4.450762 14 H 3.474760 3.763112 3.048649 4.019264 3.385136 15 H 2.706148 4.434872 4.019817 3.048383 2.561016 16 H 3.378413 4.958472 3.733731 2.429187 3.763914 11 12 13 14 15 11 H 0.000000 12 H 2.980691 0.000000 13 H 4.950631 3.761678 0.000000 14 H 4.447787 2.560821 1.808683 0.000000 15 H 3.761038 3.356882 2.980303 2.190141 0.000000 16 H 4.249927 4.437803 2.549159 2.970966 1.808808 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 1.065851 -1.209706 0.183034 2 6 0 1.387500 -0.006572 -0.414954 3 6 0 1.074642 1.203689 0.174475 4 6 0 -1.064502 1.209869 0.182698 5 6 0 -1.387564 0.006551 -0.414869 6 6 0 -1.075918 -1.203540 0.174840 7 1 0 1.265557 -2.130969 -0.331439 8 1 0 1.566723 -0.011412 -1.476160 9 1 0 -1.567056 0.010626 -1.476032 10 1 0 -1.105461 -1.283054 1.245517 11 1 0 -1.278808 -2.118432 -0.349714 12 1 0 1.088787 -1.278755 1.254641 13 1 0 1.281170 2.118932 -0.348149 14 1 0 1.103523 1.282007 1.245379 15 1 0 -1.086595 1.277877 1.254512 16 1 0 -1.267893 2.131434 -0.329899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5315138 3.7621594 2.3813600 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 228.8359348812 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) = -231.602788854 A.U. after 11 cycles Convg = 0.4564D-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 -0.000161254 0.000349592 0.000831429 2 6 0.000613435 0.000556508 -0.001036814 3 6 -0.000462286 -0.000494588 0.000050797 4 6 -0.000330826 0.000371621 -0.000398345 5 6 0.000374600 -0.001280320 -0.000204558 6 6 -0.000176159 0.000511119 0.000773332 7 1 0.000107721 0.000308901 -0.000038331 8 1 -0.000079618 -0.000218352 0.000195622 9 1 -0.000024608 0.000305486 -0.000062672 10 1 0.000110262 0.000014226 -0.000010552 11 1 0.000091562 -0.000313547 0.000175194 12 1 0.000056748 -0.000034933 -0.000077219 13 1 -0.000036921 0.000113392 -0.000175355 14 1 0.000032355 0.000120843 -0.000103634 15 1 0.000044147 -0.000157470 0.000120798 16 1 -0.000159157 -0.000152478 -0.000039693 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280320 RMS 0.000376416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000827755 RMS 0.000192956 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 10 11 12 13 14 15 16 17 Eigenvalues --- -0.17481 0.00656 0.01427 0.01686 0.02054 Eigenvalues --- 0.02089 0.04124 0.04385 0.05309 0.06243 Eigenvalues --- 0.06294 0.06454 0.06637 0.06744 0.07224 Eigenvalues --- 0.07880 0.08064 0.08172 0.08282 0.08695 Eigenvalues --- 0.09866 0.10208 0.15008 0.15008 0.15888 Eigenvalues --- 0.18112 0.19245 0.27765 0.36019 0.36024 Eigenvalues --- 0.36024 0.36028 0.36046 0.36054 0.36058 Eigenvalues --- 0.36109 0.36356 0.38066 0.38465 0.39348 Eigenvalues --- 0.41484 0.481331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.20457 -0.00225 -0.00032 0.17873 -0.00312 R6 R7 R8 R9 R10 1 -0.57212 0.00082 0.00097 0.17846 0.00103 R11 R12 R13 R14 R15 1 0.00075 -0.20421 -0.00277 -0.00045 -0.00223 R16 A1 A2 A3 A4 1 0.59166 0.03303 0.01974 0.00568 0.00217 A5 A6 A7 A8 A9 1 -0.00836 -0.00037 0.10178 -0.03636 -0.03102 A10 A11 A12 A13 A14 1 0.01336 0.03372 -0.00922 0.10236 0.03374 A15 A16 A17 A18 A19 1 0.01226 -0.03138 -0.03579 -0.00906 0.00264 A20 A21 A22 A23 A24 1 -0.00046 -0.00887 0.02062 0.03194 0.00573 A25 A26 A27 A28 A29 1 -0.09294 0.00495 -0.02678 -0.09164 -0.02810 A30 D1 D2 D3 D4 1 0.00555 -0.10234 -0.08206 0.02196 0.04224 D5 D6 D7 D8 D9 1 -0.03682 -0.10776 0.05375 -0.05871 -0.12964 D10 D11 D12 D13 D14 1 0.03187 -0.00323 -0.00932 -0.00951 0.00290 D15 D16 D17 D18 D19 1 -0.00319 -0.00338 0.00269 -0.00340 -0.00359 D20 D21 D22 D23 D24 1 0.03833 0.06073 -0.05234 -0.02994 0.10873 D25 D26 D27 D28 D29 1 0.13113 -0.01894 0.10476 -0.03966 0.08404 D30 D31 D32 D33 D34 1 -0.05882 -0.03854 -0.00258 -0.00090 -0.00114 D35 D36 D37 D38 D39 1 -0.00466 -0.00298 -0.00322 -0.00511 -0.00343 D40 D41 D42 1 -0.00367 0.06252 0.04180 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06437 -0.20457 0.00044 -0.17481 2 R2 0.00420 -0.00225 -0.00003 0.00656 3 R3 0.00343 -0.00032 0.00000 0.01427 4 R4 -0.06445 0.17873 -0.00015 0.01686 5 R5 0.00003 -0.00312 0.00000 0.02054 6 R6 0.57889 -0.57212 0.00000 0.02089 7 R7 -0.00418 0.00082 0.00000 0.04124 8 R8 -0.00343 0.00097 -0.00010 0.04385 9 R9 -0.06448 0.17846 -0.00002 0.05309 10 R10 -0.00345 0.00103 -0.00004 0.06243 11 R11 -0.00422 0.00075 0.00000 0.06294 12 R12 0.06435 -0.20421 0.00000 0.06454 13 R13 -0.00003 -0.00277 -0.00003 0.06637 14 R14 0.00340 -0.00045 -0.00008 0.06744 15 R15 0.00416 -0.00223 -0.00001 0.07224 16 R16 -0.57984 0.59166 0.00000 0.07880 17 A1 -0.04555 0.03303 0.00003 0.08064 18 A2 -0.01988 0.01974 0.00000 0.08172 19 A3 -0.01800 0.00568 -0.00001 0.08282 20 A4 0.00010 0.00217 0.00000 0.08695 21 A5 -0.01003 -0.00836 -0.00007 0.09866 22 A6 0.00984 -0.00037 -0.00003 0.10208 23 A7 -0.10707 0.10178 -0.00003 0.15008 24 A8 0.04565 -0.03636 0.00000 0.15008 25 A9 0.02010 -0.03102 0.00000 0.15888 26 A10 -0.04629 0.01336 0.00077 0.18112 27 A11 -0.00897 0.03372 -0.00002 0.19245 28 A12 0.01811 -0.00922 0.00036 0.27765 29 A13 -0.10854 0.10236 0.00007 0.36019 30 A14 -0.00867 0.03374 0.00000 0.36024 31 A15 -0.04589 0.01226 0.00000 0.36024 32 A16 0.02002 -0.03138 0.00010 0.36028 33 A17 0.04597 -0.03579 0.00000 0.36046 34 A18 0.01815 -0.00906 -0.00002 0.36054 35 A19 -0.00026 0.00264 0.00000 0.36058 36 A20 0.00999 -0.00046 -0.00010 0.36109 37 A21 -0.00987 -0.00887 0.00000 0.36356 38 A22 -0.01995 0.02062 -0.00032 0.38066 39 A23 -0.04525 0.03194 -0.00004 0.38465 40 A24 -0.01796 0.00573 0.00000 0.39348 41 A25 0.10926 -0.09294 0.00001 0.41484 42 A26 0.04584 0.00495 -0.00147 0.48133 43 A27 0.00787 -0.02678 0.000001000.00000 44 A28 0.10780 -0.09164 0.000001000.00000 45 A29 0.00815 -0.02810 0.000001000.00000 46 A30 0.04625 0.00555 0.000001000.00000 47 D1 0.16499 -0.10234 0.000001000.00000 48 D2 0.16330 -0.08206 0.000001000.00000 49 D3 -0.01529 0.02196 0.000001000.00000 50 D4 -0.01698 0.04224 0.000001000.00000 51 D5 0.05664 -0.03682 0.000001000.00000 52 D6 0.16789 -0.10776 0.000001000.00000 53 D7 -0.01127 0.05375 0.000001000.00000 54 D8 0.05436 -0.05871 0.000001000.00000 55 D9 0.16561 -0.12964 0.000001000.00000 56 D10 -0.01355 0.03187 0.000001000.00000 57 D11 0.00013 -0.00323 0.000001000.00000 58 D12 0.00057 -0.00932 0.000001000.00000 59 D13 0.01174 -0.00951 0.000001000.00000 60 D14 -0.01172 0.00290 0.000001000.00000 61 D15 -0.01128 -0.00319 0.000001000.00000 62 D16 -0.00012 -0.00338 0.000001000.00000 63 D17 -0.00066 0.00269 0.000001000.00000 64 D18 -0.00022 -0.00340 0.000001000.00000 65 D19 0.01094 -0.00359 0.000001000.00000 66 D20 -0.05415 0.03833 0.000001000.00000 67 D21 -0.05175 0.06073 0.000001000.00000 68 D22 0.01414 -0.05234 0.000001000.00000 69 D23 0.01654 -0.02994 0.000001000.00000 70 D24 -0.16597 0.10873 0.000001000.00000 71 D25 -0.16358 0.13113 0.000001000.00000 72 D26 0.01244 -0.01894 0.000001000.00000 73 D27 -0.16687 0.10476 0.000001000.00000 74 D28 0.01402 -0.03966 0.000001000.00000 75 D29 -0.16530 0.08404 0.000001000.00000 76 D30 0.05273 -0.05882 0.000001000.00000 77 D31 0.05104 -0.03854 0.000001000.00000 78 D32 -0.00015 -0.00258 0.000001000.00000 79 D33 0.00053 -0.00090 0.000001000.00000 80 D34 0.01167 -0.00114 0.000001000.00000 81 D35 -0.01172 -0.00466 0.000001000.00000 82 D36 -0.01104 -0.00298 0.000001000.00000 83 D37 0.00011 -0.00322 0.000001000.00000 84 D38 -0.00048 -0.00511 0.000001000.00000 85 D39 0.00020 -0.00343 0.000001000.00000 86 D40 0.01135 -0.00367 0.000001000.00000 87 D41 -0.05519 0.06252 0.000001000.00000 88 D42 -0.05361 0.04180 0.000001000.00000 RFO step: Lambda0=1.129938628D-06 Lambda=-1.05398489D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124480 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 -0.00081 0.00000 -0.00060 -0.00060 2.61008 R2 2.02940 -0.00006 0.00000 -0.00008 -0.00008 2.02932 R3 2.02971 0.00009 0.00000 0.00030 0.00030 2.03001 R4 2.61168 -0.00045 0.00000 -0.00108 -0.00108 2.61060 R5 2.03381 0.00004 0.00000 0.00036 0.00036 2.03417 R6 4.04244 0.00021 0.00000 0.00009 0.00009 4.04253 R7 2.02955 -0.00007 0.00000 -0.00014 -0.00014 2.02941 R8 2.02985 0.00004 0.00000 0.00013 0.00013 2.02998 R9 2.61126 -0.00043 0.00000 -0.00107 -0.00107 2.61019 R10 2.02994 0.00004 0.00000 0.00013 0.00013 2.03007 R11 2.02950 -0.00008 0.00000 -0.00015 -0.00015 2.02935 R12 2.61111 -0.00083 0.00000 -0.00061 -0.00061 2.61049 R13 2.03381 0.00004 0.00000 0.00036 0.00036 2.03417 R14 2.02963 0.00009 0.00000 0.00029 0.00029 2.02992 R15 2.02945 -0.00005 0.00000 -0.00006 -0.00006 2.02939 R16 4.04740 0.00058 0.00000 -0.00289 -0.00289 4.04451 A1 2.09028 -0.00014 0.00000 -0.00090 -0.00090 2.08938 A2 2.07473 0.00000 0.00000 -0.00040 -0.00040 2.07433 A3 2.00297 0.00002 0.00000 -0.00041 -0.00041 2.00255 A4 2.12389 -0.00014 0.00000 -0.00119 -0.00119 2.12270 A5 2.05066 0.00006 0.00000 0.00046 0.00046 2.05112 A6 2.05123 0.00001 0.00000 0.00011 0.00011 2.05135 A7 1.80343 0.00016 0.00000 0.00116 0.00116 1.80459 A8 2.08886 -0.00015 0.00000 -0.00102 -0.00102 2.08783 A9 2.07483 -0.00001 0.00000 0.00016 0.00016 2.07499 A10 1.76370 0.00012 0.00000 0.00048 0.00048 1.76418 A11 1.59364 -0.00002 0.00000 0.00019 0.00019 1.59383 A12 2.00187 0.00003 0.00000 -0.00005 -0.00005 2.00181 A13 1.80248 0.00017 0.00000 0.00109 0.00109 1.80357 A14 1.59538 -0.00001 0.00000 0.00044 0.00044 1.59582 A15 1.76198 0.00010 0.00000 0.00019 0.00019 1.76217 A16 2.07352 -0.00001 0.00000 0.00009 0.00009 2.07361 A17 2.09043 -0.00015 0.00000 -0.00092 -0.00092 2.08952 A18 2.00205 0.00003 0.00000 -0.00003 -0.00003 2.00202 A19 2.12392 -0.00014 0.00000 -0.00119 -0.00119 2.12273 A20 2.05114 0.00002 0.00000 0.00015 0.00015 2.05128 A21 2.05075 0.00004 0.00000 0.00042 0.00042 2.05117 A22 2.07612 0.00000 0.00000 -0.00036 -0.00036 2.07576 A23 2.08863 -0.00014 0.00000 -0.00098 -0.00098 2.08765 A24 2.00275 0.00002 0.00000 -0.00042 -0.00043 2.00233 A25 1.80149 0.00013 0.00000 0.00165 0.00165 1.80315 A26 1.75849 0.00022 0.00000 0.00161 0.00161 1.76010 A27 1.59615 -0.00012 0.00000 0.00008 0.00008 1.59624 A28 1.80256 0.00012 0.00000 0.00168 0.00168 1.80425 A29 1.59428 -0.00012 0.00000 -0.00014 -0.00014 1.59414 A30 1.76026 0.00024 0.00000 0.00190 0.00190 1.76216 D1 3.07190 0.00006 0.00000 0.00100 0.00100 3.07290 D2 0.29676 0.00030 0.00000 0.00285 0.00284 0.29960 D3 -0.59268 -0.00018 0.00000 -0.00270 -0.00270 -0.59537 D4 2.91536 0.00006 0.00000 -0.00085 -0.00085 2.91451 D5 -1.13025 0.00020 0.00000 0.00284 0.00284 -1.12742 D6 -3.07126 0.00001 0.00000 0.00191 0.00191 -3.06935 D7 0.59869 0.00027 0.00000 0.00381 0.00381 0.60250 D8 1.64478 -0.00003 0.00000 0.00106 0.00106 1.64584 D9 -0.29623 -0.00022 0.00000 0.00013 0.00013 -0.29610 D10 -2.90947 0.00004 0.00000 0.00203 0.00203 -2.90744 D11 -0.00874 0.00002 0.00000 -0.00086 -0.00086 -0.00960 D12 2.08680 0.00004 0.00000 -0.00046 -0.00046 2.08635 D13 -2.18036 0.00008 0.00000 -0.00037 -0.00037 -2.18073 D14 2.16225 -0.00003 0.00000 -0.00132 -0.00132 2.16093 D15 -2.02540 -0.00001 0.00000 -0.00092 -0.00092 -2.02631 D16 -0.00938 0.00003 0.00000 -0.00083 -0.00083 -0.01020 D17 -2.10530 0.00001 0.00000 -0.00128 -0.00128 -2.10658 D18 -0.00976 0.00003 0.00000 -0.00087 -0.00087 -0.01063 D19 2.00626 0.00007 0.00000 -0.00078 -0.00078 2.00548 D20 1.13837 -0.00022 0.00000 -0.00198 -0.00198 1.13639 D21 -1.63676 0.00001 0.00000 -0.00017 -0.00017 -1.63693 D22 -0.59164 -0.00030 0.00000 -0.00318 -0.00318 -0.59483 D23 2.91641 -0.00007 0.00000 -0.00137 -0.00137 2.91504 D24 3.07732 -0.00004 0.00000 -0.00141 -0.00141 3.07591 D25 0.30219 0.00019 0.00000 0.00040 0.00040 0.30259 D26 0.59997 0.00015 0.00000 0.00325 0.00325 0.60322 D27 -3.06565 -0.00009 0.00000 -0.00055 -0.00055 -3.06621 D28 -2.90801 -0.00009 0.00000 0.00139 0.00139 -2.90662 D29 -0.29045 -0.00033 0.00000 -0.00242 -0.00242 -0.29286 D30 1.13806 -0.00024 0.00000 -0.00174 -0.00174 1.13632 D31 -1.63709 0.00000 0.00000 0.00011 0.00011 -1.63698 D32 -0.00883 0.00002 0.00000 -0.00085 -0.00085 -0.00967 D33 -2.10676 0.00004 0.00000 -0.00071 -0.00071 -2.10748 D34 2.16014 0.00002 0.00000 -0.00047 -0.00047 2.15967 D35 -2.17844 0.00003 0.00000 -0.00118 -0.00118 -2.17962 D36 2.00680 0.00005 0.00000 -0.00104 -0.00104 2.00576 D37 -0.00948 0.00003 0.00000 -0.00080 -0.00080 -0.01028 D38 2.08803 0.00001 0.00000 -0.00096 -0.00096 2.08706 D39 -0.00991 0.00003 0.00000 -0.00083 -0.00083 -0.01074 D40 -2.02619 0.00001 0.00000 -0.00059 -0.00059 -2.02678 D41 -1.12963 0.00022 0.00000 0.00253 0.00253 -1.12710 D42 1.64558 -0.00002 0.00000 0.00066 0.00066 1.64624 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.004154 0.001800 NO RMS Displacement 0.001245 0.001200 NO Predicted change in Energy=-4.704592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054977 -0.524382 0.170197 2 6 0 0.089320 0.344122 1.234423 3 6 0 1.184101 0.284294 2.074859 4 6 0 0.984777 -1.627876 3.013003 5 6 0 -0.176517 -2.133577 2.462071 6 6 0 -0.269714 -2.432029 1.116507 7 1 0 -0.947952 -0.492621 -0.425442 8 1 0 -0.798150 0.826199 1.606859 9 1 0 -1.094453 -1.970915 3.000258 10 1 0 0.596868 -2.810492 0.606923 11 1 0 -1.208389 -2.757707 0.708949 12 1 0 0.823483 -0.852553 -0.353820 13 1 0 1.231773 0.930420 2.931336 14 1 0 2.138758 0.011330 1.664900 15 1 0 1.929399 -1.951015 2.616366 16 1 0 1.004902 -1.349701 4.050039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381195 0.000000 3 C 2.411847 1.381469 0.000000 4 C 3.221852 2.802492 2.139215 0.000000 5 C 2.803028 2.777909 2.801306 1.381254 0.000000 6 C 2.140264 2.801754 3.226520 2.411868 1.381413 7 H 1.073871 2.128667 3.376500 4.104528 3.409630 8 H 2.107220 1.076434 2.107606 3.343434 3.142943 9 H 3.343982 3.143070 3.336786 2.107376 1.076434 10 H 2.417009 3.256218 3.475253 2.708925 2.120828 11 H 2.570671 3.403162 4.104082 3.375672 2.127847 12 H 1.074235 2.119798 2.705725 3.458705 3.251195 13 H 3.375806 2.128017 1.073920 2.571488 3.404639 14 H 2.708062 2.120438 1.074219 2.415792 3.255243 15 H 3.457857 3.250125 2.417707 1.074267 2.119438 16 H 4.105809 3.411014 2.569706 1.073886 2.128815 6 7 8 9 10 6 C 0.000000 7 H 2.568836 0.000000 8 H 3.337026 2.427339 0.000000 9 H 2.107449 3.733931 3.138981 0.000000 10 H 1.074186 2.970653 4.021377 3.048526 0.000000 11 H 1.073908 2.546622 3.717381 2.425309 1.808908 12 H 2.419026 1.809050 3.048305 4.022319 2.192695 13 H 4.105378 4.247847 2.426044 3.719385 4.449767 14 H 3.474403 3.761818 3.048411 4.020713 3.385177 15 H 2.705005 4.433809 4.021386 3.048188 2.559727 16 H 3.376639 4.957636 3.735594 2.428011 3.762373 11 12 13 14 15 11 H 0.000000 12 H 2.981206 0.000000 13 H 4.949310 3.760045 0.000000 14 H 4.448011 2.559585 1.808648 0.000000 15 H 3.759615 3.354352 2.981368 2.190872 0.000000 16 H 4.247825 4.435543 2.549886 2.971014 1.808781 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 1.064328 -1.209458 0.183209 2 6 0 1.388912 -0.007434 -0.414690 3 6 0 1.075407 1.202347 0.174040 4 6 0 -1.063777 1.209530 0.183043 5 6 0 -1.388958 0.007484 -0.414625 6 6 0 -1.075905 -1.202292 0.174223 7 1 0 1.265477 -2.130847 -0.330387 8 1 0 1.569322 -0.012478 -1.475886 9 1 0 -1.569562 0.012245 -1.475790 10 1 0 -1.105742 -1.282201 1.245017 11 1 0 -1.281027 -2.116651 -0.350325 12 1 0 1.086926 -1.278038 1.255015 13 1 0 1.282665 2.116923 -0.349313 14 1 0 1.104924 1.281463 1.244934 15 1 0 -1.085921 1.277429 1.254933 16 1 0 -1.267103 2.131099 -0.329400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366033 3.7602477 2.3817991 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 228.8691705236 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) = -231.602794330 A.U. after 10 cycles Convg = 0.3284D-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 -0.000278297 0.000032667 0.000162778 2 6 0.000254883 0.000423458 -0.000556034 3 6 -0.000028453 -0.000108696 0.000297489 4 6 0.000026216 0.000258264 0.000094287 5 6 0.000100238 -0.000751013 -0.000024241 6 6 -0.000280626 0.000190673 0.000085576 7 1 0.000049507 0.000179455 -0.000092290 8 1 0.000020672 -0.000276191 0.000110439 9 1 0.000081295 0.000255843 -0.000143139 10 1 0.000025722 0.000050027 0.000037848 11 1 0.000058617 -0.000265448 0.000032752 12 1 -0.000031767 -0.000002674 -0.000025637 13 1 0.000069179 0.000108633 -0.000063781 14 1 -0.000025952 0.000024174 -0.000038419 15 1 0.000008534 -0.000038483 0.000084009 16 1 -0.000049769 -0.000080690 0.000038363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751013 RMS 0.000197974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301541 RMS 0.000089207 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 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.16977 0.00778 0.01007 0.01424 0.02056 Eigenvalues --- 0.02779 0.04130 0.04208 0.05305 0.06222 Eigenvalues --- 0.06293 0.06458 0.06611 0.06674 0.07241 Eigenvalues --- 0.07878 0.08043 0.08178 0.08285 0.08699 Eigenvalues --- 0.09849 0.10213 0.14991 0.14999 0.15909 Eigenvalues --- 0.16745 0.19249 0.26913 0.36019 0.36024 Eigenvalues --- 0.36024 0.36035 0.36047 0.36054 0.36058 Eigenvalues --- 0.36118 0.36356 0.37877 0.38466 0.39354 Eigenvalues --- 0.41484 0.483851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.20463 0.00251 -0.00050 -0.17689 0.00115 R6 R7 R8 R9 R10 1 0.58618 -0.00061 -0.00167 -0.17642 -0.00174 R11 R12 R13 R14 R15 1 -0.00050 0.20408 0.00080 -0.00034 0.00244 R16 A1 A2 A3 A4 1 -0.57496 -0.03166 -0.01701 -0.00357 0.00430 A5 A6 A7 A8 A9 1 0.00515 -0.00092 -0.11026 0.04226 0.03008 A10 A11 A12 A13 A14 1 -0.01435 -0.03641 0.01066 -0.10953 -0.03895 A15 A16 A17 A18 A19 1 -0.01083 0.03152 0.04024 0.01021 0.00378 A20 A21 A22 A23 A24 1 -0.00054 0.00548 -0.01886 -0.02918 -0.00341 A25 A26 A27 A28 A29 1 0.08529 -0.01199 0.02895 0.08280 0.03276 A30 D1 D2 D3 D4 1 -0.01506 0.09657 0.07070 -0.01309 -0.03896 D5 D6 D7 D8 D9 1 0.01765 0.09287 -0.08153 0.04474 0.11996 D10 D11 D12 D13 D14 1 -0.05444 0.01521 0.01857 0.01892 0.01166 D15 D16 D17 D18 D19 1 0.01502 0.01537 0.01259 0.01595 0.01630 D20 D21 D22 D23 D24 1 -0.03060 -0.05831 0.07051 0.04280 -0.10205 D25 D26 D27 D28 D29 1 -0.12976 0.00096 -0.10676 0.02746 -0.08026 D30 D31 D32 D33 D34 1 0.06658 0.04072 0.01436 0.01085 0.00873 D35 D36 D37 D38 D39 1 0.02063 0.01712 0.01500 0.01923 0.01572 D40 D41 D42 1 0.01359 -0.08130 -0.05480 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06439 0.20463 -0.00020 -0.16977 2 R2 0.00420 0.00251 0.00016 0.00778 3 R3 0.00343 -0.00050 -0.00010 0.01007 4 R4 -0.06443 -0.17689 0.00000 0.01424 5 R5 0.00003 0.00115 0.00000 0.02056 6 R6 0.57914 0.58618 -0.00001 0.02779 7 R7 -0.00418 -0.00061 0.00000 0.04130 8 R8 -0.00342 -0.00167 -0.00006 0.04208 9 R9 -0.06444 -0.17642 -0.00002 0.05305 10 R10 -0.00344 -0.00174 0.00002 0.06222 11 R11 -0.00422 -0.00050 0.00001 0.06293 12 R12 0.06437 0.20408 0.00000 0.06458 13 R13 -0.00003 0.00080 -0.00008 0.06611 14 R14 0.00341 -0.00034 0.00007 0.06674 15 R15 0.00417 0.00244 -0.00002 0.07241 16 R16 -0.57960 -0.57496 0.00000 0.07878 17 A1 -0.04586 -0.03166 0.00005 0.08043 18 A2 -0.02006 -0.01701 -0.00001 0.08178 19 A3 -0.01814 -0.00357 -0.00001 0.08285 20 A4 0.00019 0.00430 0.00000 0.08699 21 A5 -0.01002 0.00515 -0.00004 0.09849 22 A6 0.00980 -0.00092 -0.00002 0.10213 23 A7 -0.10729 -0.11026 0.00004 0.14991 24 A8 0.04579 0.04226 0.00001 0.14999 25 A9 0.02022 0.03008 0.00000 0.15909 26 A10 -0.04631 -0.01435 0.00033 0.16745 27 A11 -0.00879 -0.03641 -0.00001 0.19249 28 A12 0.01819 0.01066 0.00058 0.26913 29 A13 -0.10877 -0.10953 0.00000 0.36019 30 A14 -0.00848 -0.03895 0.00000 0.36024 31 A15 -0.04592 -0.01083 0.00000 0.36024 32 A16 0.02013 0.03152 -0.00001 0.36035 33 A17 0.04611 0.04024 -0.00001 0.36047 34 A18 0.01823 0.01021 0.00000 0.36054 35 A19 -0.00027 0.00378 0.00000 0.36058 36 A20 0.01000 -0.00054 0.00001 0.36118 37 A21 -0.00981 0.00548 0.00000 0.36356 38 A22 -0.02015 -0.01886 -0.00024 0.37877 39 A23 -0.04556 -0.02918 -0.00030 0.38466 40 A24 -0.01810 -0.00341 0.00000 0.39354 41 A25 0.10912 0.08529 -0.00002 0.41484 42 A26 0.04590 -0.01199 0.00004 0.48385 43 A27 0.00809 0.02895 0.000001000.00000 44 A28 0.10764 0.08280 0.000001000.00000 45 A29 0.00839 0.03276 0.000001000.00000 46 A30 0.04630 -0.01506 0.000001000.00000 47 D1 0.16517 0.09657 0.000001000.00000 48 D2 0.16330 0.07070 0.000001000.00000 49 D3 -0.01497 -0.01309 0.000001000.00000 50 D4 -0.01684 -0.03896 0.000001000.00000 51 D5 0.05631 0.01765 0.000001000.00000 52 D6 0.16755 0.09287 0.000001000.00000 53 D7 -0.01153 -0.08153 0.000001000.00000 54 D8 0.05420 0.04474 0.000001000.00000 55 D9 0.16544 0.11996 0.000001000.00000 56 D10 -0.01364 -0.05444 0.000001000.00000 57 D11 0.00018 0.01521 0.000001000.00000 58 D12 0.00060 0.01857 0.000001000.00000 59 D13 0.01185 0.01892 0.000001000.00000 60 D14 -0.01179 0.01166 0.000001000.00000 61 D15 -0.01138 0.01502 0.000001000.00000 62 D16 -0.00012 0.01537 0.000001000.00000 63 D17 -0.00064 0.01259 0.000001000.00000 64 D18 -0.00022 0.01595 0.000001000.00000 65 D19 0.01103 0.01630 0.000001000.00000 66 D20 -0.05381 -0.03060 0.000001000.00000 67 D21 -0.05159 -0.05831 0.000001000.00000 68 D22 0.01441 0.07051 0.000001000.00000 69 D23 0.01663 0.04280 0.000001000.00000 70 D24 -0.16564 -0.10205 0.000001000.00000 71 D25 -0.16342 -0.12976 0.000001000.00000 72 D26 0.01211 0.00096 0.000001000.00000 73 D27 -0.16706 -0.10676 0.000001000.00000 74 D28 0.01387 0.02746 0.000001000.00000 75 D29 -0.16530 -0.08026 0.000001000.00000 76 D30 0.05313 0.06658 0.000001000.00000 77 D31 0.05125 0.04072 0.000001000.00000 78 D32 -0.00019 0.01436 0.000001000.00000 79 D33 0.00056 0.01085 0.000001000.00000 80 D34 0.01176 0.00873 0.000001000.00000 81 D35 -0.01183 0.02063 0.000001000.00000 82 D36 -0.01108 0.01712 0.000001000.00000 83 D37 0.00012 0.01500 0.000001000.00000 84 D38 -0.00054 0.01923 0.000001000.00000 85 D39 0.00021 0.01572 0.000001000.00000 86 D40 0.01140 0.01359 0.000001000.00000 87 D41 -0.05560 -0.08130 0.000001000.00000 88 D42 -0.05384 -0.05480 0.000001000.00000 RFO step: Lambda0=2.329334025D-07 Lambda=-7.21450845D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155396 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61008 -0.00007 0.00000 0.00111 0.00111 2.61119 R2 2.02932 0.00002 0.00000 0.00021 0.00021 2.02953 R3 2.03001 -0.00001 0.00000 0.00004 0.00004 2.03005 R4 2.61060 0.00016 0.00000 0.00111 0.00111 2.61171 R5 2.03417 -0.00010 0.00000 -0.00012 -0.00012 2.03405 R6 4.04253 0.00013 0.00000 -0.00419 -0.00419 4.03834 R7 2.02941 0.00002 0.00000 0.00019 0.00019 2.02960 R8 2.02998 -0.00001 0.00000 -0.00001 -0.00001 2.02996 R9 2.61019 0.00015 0.00000 0.00098 0.00098 2.61118 R10 2.03007 -0.00001 0.00000 -0.00001 -0.00001 2.03006 R11 2.02935 0.00002 0.00000 0.00018 0.00018 2.02953 R12 2.61049 -0.00006 0.00000 0.00123 0.00123 2.61172 R13 2.03417 -0.00010 0.00000 -0.00012 -0.00012 2.03405 R14 2.02992 -0.00001 0.00000 0.00003 0.00003 2.02995 R15 2.02939 0.00002 0.00000 0.00021 0.00021 2.02960 R16 4.04451 0.00030 0.00000 -0.00714 -0.00714 4.03737 A1 2.08938 -0.00003 0.00000 -0.00063 -0.00064 2.08875 A2 2.07433 -0.00001 0.00000 -0.00129 -0.00130 2.07303 A3 2.00255 -0.00002 0.00000 -0.00164 -0.00165 2.00091 A4 2.12270 0.00023 0.00000 0.00050 0.00049 2.12319 A5 2.05112 -0.00013 0.00000 -0.00121 -0.00121 2.04991 A6 2.05135 -0.00014 0.00000 -0.00113 -0.00114 2.05021 A7 1.80459 0.00000 0.00000 0.00149 0.00149 1.80607 A8 2.08783 -0.00004 0.00000 -0.00087 -0.00087 2.08696 A9 2.07499 0.00000 0.00000 0.00008 0.00008 2.07508 A10 1.76418 0.00010 0.00000 0.00087 0.00087 1.76505 A11 1.59383 0.00000 0.00000 0.00074 0.00074 1.59457 A12 2.00181 -0.00001 0.00000 -0.00080 -0.00080 2.00102 A13 1.80357 0.00000 0.00000 0.00131 0.00131 1.80488 A14 1.59582 0.00001 0.00000 0.00121 0.00121 1.59704 A15 1.76217 0.00009 0.00000 0.00035 0.00035 1.76252 A16 2.07361 -0.00001 0.00000 -0.00015 -0.00015 2.07346 A17 2.08952 -0.00004 0.00000 -0.00060 -0.00060 2.08892 A18 2.00202 -0.00001 0.00000 -0.00072 -0.00072 2.00130 A19 2.12273 0.00023 0.00000 0.00046 0.00045 2.12318 A20 2.05128 -0.00013 0.00000 -0.00116 -0.00116 2.05012 A21 2.05117 -0.00014 0.00000 -0.00116 -0.00117 2.05001 A22 2.07576 -0.00001 0.00000 -0.00113 -0.00113 2.07462 A23 2.08765 -0.00003 0.00000 -0.00085 -0.00086 2.08679 A24 2.00233 -0.00002 0.00000 -0.00169 -0.00170 2.00062 A25 1.80315 -0.00001 0.00000 0.00191 0.00191 1.80506 A26 1.76010 0.00016 0.00000 0.00303 0.00303 1.76313 A27 1.59624 -0.00003 0.00000 0.00197 0.00197 1.59821 A28 1.80425 -0.00002 0.00000 0.00203 0.00203 1.80628 A29 1.59414 -0.00003 0.00000 0.00157 0.00158 1.59572 A30 1.76216 0.00017 0.00000 0.00351 0.00351 1.76568 D1 3.07290 0.00005 0.00000 0.00180 0.00180 3.07470 D2 0.29960 0.00019 0.00000 0.00767 0.00767 0.30727 D3 -0.59537 -0.00009 0.00000 -0.00607 -0.00607 -0.60144 D4 2.91451 0.00005 0.00000 -0.00020 -0.00020 2.91432 D5 -1.12742 0.00010 0.00000 0.00469 0.00469 -1.12272 D6 -3.06935 0.00000 0.00000 0.00298 0.00298 -3.06637 D7 0.60250 0.00010 0.00000 0.00649 0.00648 0.60898 D8 1.64584 -0.00004 0.00000 -0.00119 -0.00119 1.64464 D9 -0.29610 -0.00014 0.00000 -0.00291 -0.00291 -0.29900 D10 -2.90744 -0.00004 0.00000 0.00060 0.00060 -2.90684 D11 -0.00960 0.00003 0.00000 -0.00152 -0.00152 -0.01112 D12 2.08635 0.00003 0.00000 -0.00110 -0.00110 2.08524 D13 -2.18073 0.00003 0.00000 -0.00153 -0.00153 -2.18226 D14 2.16093 0.00003 0.00000 -0.00152 -0.00152 2.15941 D15 -2.02631 0.00002 0.00000 -0.00110 -0.00110 -2.02742 D16 -0.01020 0.00003 0.00000 -0.00153 -0.00153 -0.01173 D17 -2.10658 0.00003 0.00000 -0.00206 -0.00206 -2.10864 D18 -0.01063 0.00003 0.00000 -0.00165 -0.00165 -0.01228 D19 2.00548 0.00003 0.00000 -0.00207 -0.00207 2.00341 D20 1.13639 -0.00012 0.00000 -0.00319 -0.00319 1.13320 D21 -1.63693 0.00002 0.00000 0.00276 0.00276 -1.63417 D22 -0.59483 -0.00013 0.00000 -0.00536 -0.00536 -0.60019 D23 2.91504 0.00001 0.00000 0.00059 0.00059 2.91563 D24 3.07591 -0.00003 0.00000 -0.00211 -0.00211 3.07380 D25 0.30259 0.00011 0.00000 0.00383 0.00383 0.30643 D26 0.60322 0.00005 0.00000 0.00700 0.00700 0.61022 D27 -3.06621 -0.00008 0.00000 -0.00110 -0.00110 -3.06730 D28 -2.90662 -0.00009 0.00000 0.00106 0.00105 -2.90557 D29 -0.29286 -0.00022 0.00000 -0.00705 -0.00705 -0.29991 D30 1.13632 -0.00013 0.00000 -0.00302 -0.00302 1.13330 D31 -1.63698 0.00001 0.00000 0.00285 0.00285 -1.63413 D32 -0.00967 0.00003 0.00000 -0.00144 -0.00144 -0.01111 D33 -2.10748 0.00006 0.00000 -0.00105 -0.00105 -2.10853 D34 2.15967 0.00006 0.00000 -0.00009 -0.00009 2.15958 D35 -2.17962 0.00000 0.00000 -0.00277 -0.00277 -2.18239 D36 2.00576 0.00003 0.00000 -0.00238 -0.00238 2.00338 D37 -0.01028 0.00003 0.00000 -0.00142 -0.00142 -0.01170 D38 2.08706 0.00000 0.00000 -0.00189 -0.00190 2.08517 D39 -0.01074 0.00003 0.00000 -0.00151 -0.00151 -0.01225 D40 -2.02678 0.00003 0.00000 -0.00055 -0.00055 -2.02733 D41 -1.12710 0.00010 0.00000 0.00429 0.00429 -1.12281 D42 1.64624 -0.00004 0.00000 -0.00166 -0.00166 1.64458 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.004975 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-3.491318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055334 -0.526376 0.170522 2 6 0 0.090221 0.344530 1.233378 3 6 0 1.183856 0.283784 2.076199 4 6 0 0.985726 -1.626955 3.012460 5 6 0 -0.175601 -2.134650 2.462128 6 6 0 -0.271012 -2.430362 1.115447 7 1 0 -0.946983 -0.491617 -0.427132 8 1 0 -0.797744 0.825322 1.606111 9 1 0 -1.093130 -1.970342 3.000384 10 1 0 0.594283 -2.811448 0.605592 11 1 0 -1.209943 -2.758514 0.710179 12 1 0 0.823184 -0.853278 -0.354227 13 1 0 1.229754 0.930471 2.932473 14 1 0 2.139674 0.012984 1.667532 15 1 0 1.930534 -1.950438 2.616562 16 1 0 1.005748 -1.349612 4.049820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381783 0.000000 3 C 2.413205 1.382055 0.000000 4 C 3.220511 2.802466 2.136999 0.000000 5 C 2.802226 2.779717 2.801051 1.381775 0.000000 6 C 2.136484 2.800790 3.225876 2.413196 1.382064 7 H 1.073982 2.128903 3.377631 4.105503 3.412098 8 H 2.106935 1.076371 2.107365 3.342491 3.143448 9 H 3.342182 3.143448 3.334646 2.107060 1.076372 10 H 2.415128 3.257053 3.477175 2.710953 2.120732 11 H 2.570368 3.404856 4.105102 3.376668 2.128003 12 H 1.074254 2.119545 2.707391 3.458263 3.251361 13 H 3.376719 2.128096 1.074019 2.570287 3.404588 14 H 2.711090 2.121007 1.074211 2.414503 3.256411 15 H 3.457562 3.250666 2.416871 1.074262 2.119809 16 H 4.105187 3.411840 2.568050 1.073981 2.128999 6 7 8 9 10 6 C 0.000000 7 H 2.568116 0.000000 8 H 3.334318 2.427072 0.000000 9 H 2.107246 3.735754 3.137991 0.000000 10 H 1.074204 2.970461 4.020557 3.047926 0.000000 11 H 1.074019 2.549793 3.717053 2.424851 1.808030 12 H 2.417520 1.808205 3.047628 4.021630 2.192733 13 H 4.104764 4.248232 2.425087 3.716870 4.451984 14 H 3.476513 3.764265 3.048293 4.020086 3.390187 15 H 2.707486 4.435351 4.021114 3.047993 2.563378 16 H 3.377674 4.959074 3.735590 2.427325 3.764170 11 12 13 14 15 11 H 0.000000 12 H 2.982698 0.000000 13 H 4.949680 3.761577 0.000000 14 H 4.451703 2.563409 1.808262 0.000000 15 H 3.761633 3.354933 2.981699 2.190758 0.000000 16 H 4.248234 4.435686 2.549004 2.969469 1.808438 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 1.061459 -1.210761 0.183444 2 6 0 1.389827 -0.008720 -0.413714 3 6 0 1.075244 1.202382 0.173094 4 6 0 -1.061713 1.210775 0.183445 5 6 0 -1.389835 0.008678 -0.413714 6 6 0 -1.074983 -1.202362 0.173100 7 1 0 1.265616 -2.132304 -0.328917 8 1 0 1.568925 -0.014515 -1.475064 9 1 0 -1.568934 0.014210 -1.475066 10 1 0 -1.107253 -1.283820 1.243725 11 1 0 -1.284021 -2.115789 -0.351754 12 1 0 1.085445 -1.279315 1.255240 13 1 0 1.283615 2.115827 -0.351995 14 1 0 1.106286 1.283983 1.243751 15 1 0 -1.084437 1.279431 1.255271 16 1 0 -1.265233 2.132343 -0.329123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338419 3.7637121 2.3817041 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 228.8628470119 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) = -231.602795407 A.U. after 10 cycles Convg = 0.4988D-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 0.000025475 0.000279319 0.000032483 2 6 0.000324313 -0.000066070 0.000098935 3 6 -0.000323513 0.000263100 -0.000312723 4 6 -0.000367757 -0.000372102 0.000011521 5 6 0.000284117 0.000028571 -0.000048950 6 6 -0.000018164 -0.000107722 0.000249598 7 1 -0.000024456 0.000056808 0.000078252 8 1 -0.000009643 -0.000097969 0.000075137 9 1 0.000017183 0.000118568 -0.000028541 10 1 0.000104495 0.000119565 -0.000012428 11 1 0.000024209 -0.000041996 0.000021327 12 1 0.000023232 -0.000108633 -0.000002780 13 1 0.000037458 0.000050243 -0.000074672 14 1 -0.000037056 -0.000086379 -0.000063518 15 1 0.000024267 0.000018227 -0.000006303 16 1 -0.000084159 -0.000053529 -0.000017335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372102 RMS 0.000145580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000473845 RMS 0.000089337 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 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.17015 0.01274 0.01421 0.01635 0.02060 Eigenvalues --- 0.02551 0.04114 0.04135 0.05303 0.06232 Eigenvalues --- 0.06288 0.06466 0.06537 0.06673 0.07219 Eigenvalues --- 0.07874 0.08053 0.08175 0.08287 0.08701 Eigenvalues --- 0.09857 0.10226 0.14957 0.14974 0.15935 Eigenvalues --- 0.16335 0.19269 0.25944 0.36019 0.36024 Eigenvalues --- 0.36024 0.36037 0.36047 0.36054 0.36058 Eigenvalues --- 0.36122 0.36356 0.37843 0.38314 0.39353 Eigenvalues --- 0.41490 0.487391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.20381 -0.00284 -0.00034 0.17862 -0.00107 R6 R7 R8 R9 R10 1 -0.57580 0.00059 0.00169 0.17817 0.00171 R11 R12 R13 R14 R15 1 0.00054 -0.20326 -0.00072 -0.00046 -0.00282 R16 A1 A2 A3 A4 1 0.58826 0.03576 0.01817 0.00685 -0.00584 A5 A6 A7 A8 A9 1 -0.00363 0.00273 0.10364 -0.03907 -0.02983 A10 A11 A12 A13 A14 1 0.00956 0.03753 -0.00926 0.10293 0.03967 A15 A16 A17 A18 A19 1 0.00664 -0.03109 -0.03728 -0.00883 -0.00514 A20 A21 A22 A23 A24 1 0.00209 -0.00384 0.02000 0.03340 0.00670 A25 A26 A27 A28 A29 1 -0.09219 0.00612 -0.03120 -0.08958 -0.03479 A30 D1 D2 D3 D4 1 0.00869 -0.09203 -0.07241 0.03417 0.05379 D5 D6 D7 D8 D9 1 -0.03267 -0.09872 0.06404 -0.05359 -0.11964 D10 D11 D12 D13 D14 1 0.04311 -0.01485 -0.01834 -0.01757 -0.01224 D15 D16 D17 D18 D19 1 -0.01573 -0.01496 -0.01200 -0.01549 -0.01471 D20 D21 D22 D23 D24 1 0.04511 0.06652 -0.05309 -0.03169 0.10806 D25 D26 D27 D28 D29 1 0.12947 -0.02196 0.10246 -0.04215 0.08226 D30 D31 D32 D33 D34 1 -0.05182 -0.03220 -0.01397 -0.00958 -0.00950 D35 D36 D37 D38 D39 1 -0.01917 -0.01478 -0.01470 -0.01981 -0.01542 D40 D41 D42 1 -0.01534 0.06631 0.04612 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06439 -0.20381 -0.00018 -0.17015 2 R2 0.00421 -0.00284 0.00005 0.01274 3 R3 0.00344 -0.00034 0.00000 0.01421 4 R4 -0.06437 0.17862 0.00017 0.01635 5 R5 0.00003 -0.00107 0.00000 0.02060 6 R6 0.57959 -0.57580 -0.00010 0.02551 7 R7 -0.00417 0.00059 0.00000 0.04114 8 R8 -0.00341 0.00169 0.00000 0.04135 9 R9 -0.06436 0.17817 -0.00001 0.05303 10 R10 -0.00343 0.00171 0.00006 0.06232 11 R11 -0.00421 0.00054 0.00002 0.06288 12 R12 0.06439 -0.20326 0.00000 0.06466 13 R13 -0.00003 -0.00072 0.00002 0.06537 14 R14 0.00342 -0.00046 -0.00004 0.06673 15 R15 0.00417 -0.00282 -0.00002 0.07219 16 R16 -0.57940 0.58826 0.00000 0.07874 17 A1 -0.04643 0.03576 -0.00002 0.08053 18 A2 -0.02046 0.01817 0.00004 0.08175 19 A3 -0.01847 0.00685 -0.00001 0.08287 20 A4 0.00032 -0.00584 0.00000 0.08701 21 A5 -0.00994 -0.00363 -0.00001 0.09857 22 A6 0.00967 0.00273 -0.00007 0.10226 23 A7 -0.10751 0.10364 0.00002 0.14957 24 A8 0.04601 -0.03907 -0.00003 0.14974 25 A9 0.02043 -0.02983 0.00000 0.15935 26 A10 -0.04642 0.00956 0.00015 0.16335 27 A11 -0.00850 0.03753 0.00000 0.19269 28 A12 0.01833 -0.00926 0.00014 0.25944 29 A13 -0.10900 0.10293 -0.00004 0.36019 30 A14 -0.00818 0.03967 0.00000 0.36024 31 A15 -0.04603 0.00664 0.00000 0.36024 32 A16 0.02031 -0.03109 0.00005 0.36037 33 A17 0.04632 -0.03728 0.00002 0.36047 34 A18 0.01837 -0.00883 -0.00001 0.36054 35 A19 -0.00029 -0.00514 0.00001 0.36058 36 A20 0.00994 0.00209 -0.00003 0.36122 37 A21 -0.00966 -0.00384 0.00000 0.36356 38 A22 -0.02058 0.02000 0.00009 0.37843 39 A23 -0.04612 0.03340 -0.00012 0.38314 40 A24 -0.01844 0.00670 0.00000 0.39353 41 A25 0.10886 -0.09219 0.00001 0.41490 42 A26 0.04607 0.00612 -0.00074 0.48739 43 A27 0.00833 -0.03120 0.000001000.00000 44 A28 0.10737 -0.08958 0.000001000.00000 45 A29 0.00865 -0.03479 0.000001000.00000 46 A30 0.04646 0.00869 0.000001000.00000 47 D1 0.16534 -0.09203 0.000001000.00000 48 D2 0.16322 -0.07241 0.000001000.00000 49 D3 -0.01454 0.03417 0.000001000.00000 50 D4 -0.01666 0.05379 0.000001000.00000 51 D5 0.05570 -0.03267 0.000001000.00000 52 D6 0.16707 -0.09872 0.000001000.00000 53 D7 -0.01190 0.06404 0.000001000.00000 54 D8 0.05382 -0.05359 0.000001000.00000 55 D9 0.16518 -0.11964 0.000001000.00000 56 D10 -0.01379 0.04311 0.000001000.00000 57 D11 0.00025 -0.01485 0.000001000.00000 58 D12 0.00065 -0.01834 0.000001000.00000 59 D13 0.01203 -0.01757 0.000001000.00000 60 D14 -0.01192 -0.01224 0.000001000.00000 61 D15 -0.01151 -0.01573 0.000001000.00000 62 D16 -0.00013 -0.01496 0.000001000.00000 63 D17 -0.00062 -0.01200 0.000001000.00000 64 D18 -0.00022 -0.01549 0.000001000.00000 65 D19 0.01116 -0.01471 0.000001000.00000 66 D20 -0.05318 0.04511 0.000001000.00000 67 D21 -0.05120 0.06652 0.000001000.00000 68 D22 0.01479 -0.05309 0.000001000.00000 69 D23 0.01677 -0.03169 0.000001000.00000 70 D24 -0.16516 0.10806 0.000001000.00000 71 D25 -0.16318 0.12947 0.000001000.00000 72 D26 0.01165 -0.02196 0.000001000.00000 73 D27 -0.16724 0.10246 0.000001000.00000 74 D28 0.01367 -0.04215 0.000001000.00000 75 D29 -0.16522 0.08226 0.000001000.00000 76 D30 0.05345 -0.05182 0.000001000.00000 77 D31 0.05134 -0.03220 0.000001000.00000 78 D32 -0.00025 -0.01397 0.000001000.00000 79 D33 0.00060 -0.00958 0.000001000.00000 80 D34 0.01189 -0.00950 0.000001000.00000 81 D35 -0.01200 -0.01917 0.000001000.00000 82 D36 -0.01115 -0.01478 0.000001000.00000 83 D37 0.00014 -0.01470 0.000001000.00000 84 D38 -0.00062 -0.01981 0.000001000.00000 85 D39 0.00022 -0.01542 0.000001000.00000 86 D40 0.01151 -0.01534 0.000001000.00000 87 D41 -0.05598 0.06631 0.000001000.00000 88 D42 -0.05396 0.04612 0.000001000.00000 RFO step: Lambda0=1.842719571D-07 Lambda=-3.99887757D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077879 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61119 -0.00022 0.00000 -0.00081 -0.00081 2.61038 R2 2.02953 -0.00002 0.00000 -0.00012 -0.00012 2.02941 R3 2.03005 0.00005 0.00000 0.00004 0.00004 2.03009 R4 2.61171 -0.00047 0.00000 -0.00078 -0.00078 2.61092 R5 2.03405 -0.00001 0.00000 0.00003 0.00003 2.03408 R6 4.03834 0.00026 0.00000 0.00363 0.00363 4.04197 R7 2.02960 -0.00003 0.00000 -0.00011 -0.00011 2.02950 R8 2.02996 0.00001 0.00000 0.00000 0.00000 2.02997 R9 2.61118 -0.00046 0.00000 -0.00075 -0.00075 2.61042 R10 2.03006 0.00002 0.00000 0.00001 0.00001 2.03008 R11 2.02953 -0.00003 0.00000 -0.00012 -0.00012 2.02941 R12 2.61172 -0.00023 0.00000 -0.00084 -0.00084 2.61088 R13 2.03405 -0.00001 0.00000 0.00003 0.00003 2.03408 R14 2.02995 0.00005 0.00000 0.00003 0.00003 2.02998 R15 2.02960 -0.00002 0.00000 -0.00011 -0.00011 2.02950 R16 4.03737 0.00007 0.00000 0.00480 0.00480 4.04217 A1 2.08875 -0.00003 0.00000 0.00040 0.00040 2.08914 A2 2.07303 0.00002 0.00000 0.00051 0.00051 2.07354 A3 2.00091 0.00003 0.00000 0.00080 0.00080 2.00171 A4 2.12319 0.00000 0.00000 0.00008 0.00008 2.12328 A5 2.04991 0.00002 0.00000 0.00037 0.00037 2.05028 A6 2.05021 -0.00003 0.00000 0.00012 0.00012 2.05033 A7 1.80607 -0.00001 0.00000 -0.00089 -0.00089 1.80518 A8 2.08696 -0.00003 0.00000 0.00023 0.00023 2.08719 A9 2.07508 -0.00001 0.00000 0.00010 0.00010 2.07517 A10 1.76505 0.00005 0.00000 -0.00014 -0.00014 1.76491 A11 1.59457 -0.00002 0.00000 -0.00056 -0.00056 1.59401 A12 2.00102 0.00002 0.00000 0.00050 0.00050 2.00152 A13 1.80488 0.00000 0.00000 -0.00089 -0.00089 1.80399 A14 1.59704 -0.00002 0.00000 -0.00055 -0.00055 1.59649 A15 1.76252 0.00005 0.00000 -0.00020 -0.00020 1.76232 A16 2.07346 -0.00001 0.00000 0.00007 0.00007 2.07353 A17 2.08892 -0.00003 0.00000 0.00029 0.00029 2.08921 A18 2.00130 0.00002 0.00000 0.00050 0.00049 2.00180 A19 2.12318 0.00000 0.00000 0.00009 0.00009 2.12327 A20 2.05012 -0.00002 0.00000 0.00019 0.00019 2.05031 A21 2.05001 0.00001 0.00000 0.00030 0.00030 2.05031 A22 2.07462 0.00002 0.00000 0.00054 0.00054 2.07516 A23 2.08679 -0.00003 0.00000 0.00034 0.00034 2.08713 A24 2.00062 0.00003 0.00000 0.00081 0.00080 2.00143 A25 1.80506 0.00001 0.00000 -0.00112 -0.00112 1.80394 A26 1.76313 0.00001 0.00000 -0.00084 -0.00084 1.76229 A27 1.59821 -0.00006 0.00000 -0.00133 -0.00133 1.59688 A28 1.80628 0.00001 0.00000 -0.00111 -0.00111 1.80516 A29 1.59572 -0.00006 0.00000 -0.00135 -0.00135 1.59436 A30 1.76568 0.00001 0.00000 -0.00078 -0.00078 1.76490 D1 3.07470 0.00000 0.00000 0.00027 0.00027 3.07497 D2 0.30727 0.00002 0.00000 -0.00149 -0.00149 0.30579 D3 -0.60144 0.00004 0.00000 0.00400 0.00400 -0.59744 D4 2.91432 0.00007 0.00000 0.00224 0.00224 2.91656 D5 -1.12272 -0.00001 0.00000 -0.00221 -0.00221 -1.12493 D6 -3.06637 -0.00005 0.00000 -0.00152 -0.00152 -3.06789 D7 0.60898 -0.00003 0.00000 -0.00337 -0.00337 0.60561 D8 1.64464 -0.00002 0.00000 -0.00040 -0.00040 1.64424 D9 -0.29900 -0.00006 0.00000 0.00029 0.00029 -0.29872 D10 -2.90684 -0.00005 0.00000 -0.00157 -0.00157 -2.90840 D11 -0.01112 0.00004 0.00000 0.00019 0.00019 -0.01093 D12 2.08524 0.00002 0.00000 -0.00005 -0.00005 2.08519 D13 -2.18226 0.00004 0.00000 0.00031 0.00031 -2.18195 D14 2.15941 0.00002 0.00000 0.00002 0.00002 2.15943 D15 -2.02742 0.00001 0.00000 -0.00021 -0.00021 -2.02763 D16 -0.01173 0.00003 0.00000 0.00015 0.00015 -0.01158 D17 -2.10864 0.00005 0.00000 0.00039 0.00039 -2.10824 D18 -0.01228 0.00003 0.00000 0.00016 0.00016 -0.01212 D19 2.00341 0.00006 0.00000 0.00052 0.00052 2.00392 D20 1.13320 -0.00002 0.00000 0.00201 0.00201 1.13521 D21 -1.63417 -0.00001 0.00000 0.00021 0.00021 -1.63396 D22 -0.60019 0.00000 0.00000 0.00317 0.00317 -0.59701 D23 2.91563 0.00002 0.00000 0.00137 0.00137 2.91700 D24 3.07380 0.00002 0.00000 0.00128 0.00128 3.07507 D25 0.30643 0.00003 0.00000 -0.00053 -0.00053 0.30589 D26 0.61022 -0.00007 0.00000 -0.00417 -0.00417 0.60605 D27 -3.06730 -0.00003 0.00000 -0.00049 -0.00049 -3.06779 D28 -2.90557 -0.00009 0.00000 -0.00239 -0.00239 -2.90796 D29 -0.29991 -0.00005 0.00000 0.00129 0.00130 -0.29862 D30 1.13330 -0.00001 0.00000 0.00191 0.00191 1.13522 D31 -1.63413 0.00001 0.00000 0.00016 0.00016 -1.63396 D32 -0.01111 0.00003 0.00000 0.00018 0.00018 -0.01093 D33 -2.10853 0.00003 0.00000 0.00020 0.00020 -2.10834 D34 2.15958 0.00001 0.00000 -0.00022 -0.00022 2.15936 D35 -2.18239 0.00006 0.00000 0.00054 0.00054 -2.18184 D36 2.00338 0.00005 0.00000 0.00056 0.00056 2.00394 D37 -0.01170 0.00003 0.00000 0.00014 0.00014 -0.01156 D38 2.08517 0.00004 0.00000 0.00013 0.00013 2.08530 D39 -0.01225 0.00003 0.00000 0.00015 0.00015 -0.01210 D40 -2.02733 0.00001 0.00000 -0.00027 -0.00027 -2.02760 D41 -1.12281 -0.00002 0.00000 -0.00208 -0.00208 -1.12489 D42 1.64458 -0.00004 0.00000 -0.00030 -0.00030 1.64429 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002342 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-1.907192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054976 -0.525137 0.170183 2 6 0 0.089859 0.344368 1.233724 3 6 0 1.183851 0.284479 2.075465 4 6 0 0.985423 -1.627911 3.012678 5 6 0 -0.175930 -2.134240 2.462139 6 6 0 -0.270752 -2.431420 1.116196 7 1 0 -0.946817 -0.491257 -0.427122 8 1 0 -0.798194 0.824652 1.606949 9 1 0 -1.093528 -1.969325 3.000122 10 1 0 0.595108 -2.810962 0.606117 11 1 0 -1.209595 -2.758975 0.710392 12 1 0 0.823726 -0.853114 -0.353636 13 1 0 1.230093 0.931029 2.931755 14 1 0 2.139283 0.012799 1.666479 15 1 0 1.930031 -1.951150 2.616080 16 1 0 1.005647 -1.350336 4.049907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381353 0.000000 3 C 2.412524 1.381642 0.000000 4 C 3.221540 2.802963 2.138920 0.000000 5 C 2.803017 2.779055 2.801557 1.381377 0.000000 6 C 2.139022 2.801581 3.226791 2.412519 1.381619 7 H 1.073918 2.128703 3.377049 4.105820 3.411962 8 H 2.106798 1.076386 2.107083 3.342518 3.142229 9 H 3.342578 3.142252 3.334828 2.106836 1.076387 10 H 2.416123 3.256575 3.476688 2.709887 2.120677 11 H 2.571966 3.404879 4.105439 3.376082 2.127763 12 H 1.074277 2.119489 2.706352 3.458110 3.251028 13 H 3.376108 2.127819 1.073963 2.571883 3.404895 14 H 2.709807 2.120697 1.074212 2.415693 3.256234 15 H 3.457771 3.250622 2.418075 1.074270 2.119502 16 H 4.105866 3.411976 2.569591 1.073919 2.128765 6 7 8 9 10 6 C 0.000000 7 H 2.569655 0.000000 8 H 3.334822 2.427169 0.000000 9 H 2.107052 3.735266 3.135995 0.000000 10 H 1.074219 2.970884 4.020031 3.048131 0.000000 11 H 1.073963 2.550595 3.716914 2.424846 1.808461 12 H 2.418540 1.808636 3.047854 4.021129 2.192388 13 H 4.105466 4.247810 2.424949 3.716980 4.451325 14 H 3.476390 3.763144 3.048184 4.019762 3.388579 15 H 2.706244 4.434932 4.020775 3.047905 2.561493 16 H 3.377070 4.959226 3.735299 2.427289 3.763199 11 12 13 14 15 11 H 0.000000 12 H 2.983096 0.000000 13 H 4.950017 3.760597 0.000000 14 H 4.451047 2.561515 1.808507 0.000000 15 H 3.760516 3.353924 2.982703 2.191489 0.000000 16 H 4.247814 4.435258 2.550542 2.970521 1.808680 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 1.062898 -1.210322 0.183506 2 6 0 1.389495 -0.008503 -0.414074 3 6 0 1.076040 1.202145 0.173303 4 6 0 -1.062840 1.210331 0.183501 5 6 0 -1.389508 0.008497 -0.414066 6 6 0 -1.076085 -1.202130 0.173317 7 1 0 1.266208 -2.131927 -0.328948 8 1 0 1.567912 -0.014048 -1.475556 9 1 0 -1.567957 0.014008 -1.475543 10 1 0 -1.106807 -1.283021 1.244045 11 1 0 -1.284237 -2.115738 -0.351459 12 1 0 1.085546 -1.278450 1.255382 13 1 0 1.284201 2.115785 -0.351413 14 1 0 1.106389 1.282954 1.244041 15 1 0 -1.085066 1.278354 1.255385 16 1 0 -1.266189 2.131978 -0.328863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354281 3.7607271 2.3812513 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 228.8574471222 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) = -231.602797656 A.U. after 10 cycles Convg = 0.2073D-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 -0.000063634 0.000057782 -0.000014556 2 6 0.000159021 0.000129426 -0.000073615 3 6 -0.000085427 0.000048359 0.000022043 4 6 -0.000073258 -0.000020067 0.000052146 5 6 0.000082427 -0.000189642 0.000000859 6 6 -0.000081382 -0.000009050 0.000033656 7 1 -0.000015685 0.000060168 0.000025915 8 1 -0.000000585 -0.000094024 0.000035984 9 1 0.000026024 0.000088697 -0.000041300 10 1 0.000043628 0.000055590 0.000030534 11 1 0.000031702 -0.000079321 -0.000012916 12 1 -0.000027173 -0.000028531 -0.000029529 13 1 0.000065778 0.000046251 -0.000040470 14 1 -0.000026951 -0.000026750 -0.000048224 15 1 0.000022515 -0.000000913 0.000051091 16 1 -0.000056999 -0.000037973 0.000008381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189642 RMS 0.000062040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126627 RMS 0.000034343 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 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.16972 0.01422 0.01444 0.01677 0.02058 Eigenvalues --- 0.02534 0.04045 0.04131 0.05297 0.06246 Eigenvalues --- 0.06292 0.06463 0.06507 0.06669 0.07234 Eigenvalues --- 0.07874 0.08051 0.08180 0.08285 0.08701 Eigenvalues --- 0.09844 0.10207 0.14951 0.14985 0.15834 Eigenvalues --- 0.15919 0.19260 0.25505 0.36019 0.36024 Eigenvalues --- 0.36024 0.36038 0.36047 0.36054 0.36058 Eigenvalues --- 0.36125 0.36356 0.37831 0.38260 0.39355 Eigenvalues --- 0.41488 0.491781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.20346 -0.00291 -0.00053 0.17890 -0.00119 R6 R7 R8 R9 R10 1 -0.57925 0.00069 0.00186 0.17848 0.00188 R11 R12 R13 R14 R15 1 0.00065 -0.20296 -0.00085 -0.00064 -0.00288 R16 A1 A2 A3 A4 1 0.58446 0.03599 0.01767 0.00695 -0.00542 A5 A6 A7 A8 A9 1 -0.00326 0.00278 0.10458 -0.03916 -0.02997 A10 A11 A12 A13 A14 1 0.00896 0.03911 -0.00976 0.10389 0.04105 A15 A16 A17 A18 A19 1 0.00635 -0.03114 -0.03748 -0.00936 -0.00470 A20 A21 A22 A23 A24 1 0.00213 -0.00347 0.01947 0.03370 0.00684 A25 A26 A27 A28 A29 1 -0.09132 0.00648 -0.03304 -0.08874 -0.03647 A30 D1 D2 D3 D4 1 0.00880 -0.09321 -0.07601 0.03369 0.05089 D5 D6 D7 D8 D9 1 -0.03082 -0.09675 0.06827 -0.04924 -0.11517 D10 D11 D12 D13 D14 1 0.04985 -0.01446 -0.01762 -0.01713 -0.01191 D15 D16 D17 D18 D19 1 -0.01507 -0.01458 -0.01190 -0.01506 -0.01457 D20 D21 D22 D23 D24 1 0.04289 0.06175 -0.05750 -0.03864 0.10607 D25 D26 D27 D28 D29 1 0.12493 -0.02163 0.10363 -0.03935 0.08590 D30 D31 D32 D33 D34 1 -0.05415 -0.03695 -0.01364 -0.00861 -0.00834 D35 D36 D37 D38 D39 1 -0.01974 -0.01471 -0.01443 -0.02014 -0.01511 D40 D41 D42 1 -0.01484 0.06834 0.05061 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06439 -0.20346 -0.00002 -0.16972 2 R2 0.00421 -0.00291 0.00000 0.01422 3 R3 0.00344 -0.00053 0.00005 0.01444 4 R4 -0.06439 0.17890 0.00005 0.01677 5 R5 0.00003 -0.00119 0.00000 0.02058 6 R6 0.57943 -0.57925 -0.00005 0.02534 7 R7 -0.00417 0.00069 -0.00001 0.04045 8 R8 -0.00342 0.00186 0.00000 0.04131 9 R9 -0.06439 0.17848 -0.00001 0.05297 10 R10 -0.00344 0.00188 0.00001 0.06246 11 R11 -0.00421 0.00065 0.00000 0.06292 12 R12 0.06439 -0.20296 0.00000 0.06463 13 R13 -0.00003 -0.00085 -0.00002 0.06507 14 R14 0.00341 -0.00064 0.00000 0.06669 15 R15 0.00417 -0.00288 0.00001 0.07234 16 R16 -0.57945 0.58446 0.00000 0.07874 17 A1 -0.04620 0.03599 0.00002 0.08051 18 A2 -0.02023 0.01767 0.00001 0.08180 19 A3 -0.01831 0.00695 0.00000 0.08285 20 A4 0.00029 -0.00542 0.00000 0.08701 21 A5 -0.00997 -0.00326 0.00000 0.09844 22 A6 0.00971 0.00278 -0.00001 0.10207 23 A7 -0.10745 0.10458 0.00003 0.14951 24 A8 0.04590 -0.03916 0.00000 0.14985 25 A9 0.02032 -0.02997 0.00018 0.15834 26 A10 -0.04638 0.00896 -0.00001 0.15919 27 A11 -0.00859 0.03911 0.00000 0.19260 28 A12 0.01826 -0.00976 0.00021 0.25505 29 A13 -0.10894 0.10389 0.00000 0.36019 30 A14 -0.00827 0.04105 0.00000 0.36024 31 A15 -0.04598 0.00635 0.00000 0.36024 32 A16 0.02020 -0.03114 0.00000 0.36038 33 A17 0.04620 -0.03748 0.00000 0.36047 34 A18 0.01829 -0.00936 0.00000 0.36054 35 A19 -0.00029 -0.00470 0.00000 0.36058 36 A20 0.00997 0.00213 0.00000 0.36125 37 A21 -0.00971 -0.00347 0.00000 0.36356 38 A22 -0.02035 0.01947 -0.00004 0.37831 39 A23 -0.04591 0.03370 -0.00011 0.38260 40 A24 -0.01828 0.00684 0.00000 0.39355 41 A25 0.10896 -0.09132 0.00000 0.41488 42 A26 0.04599 0.00648 -0.00007 0.49178 43 A27 0.00825 -0.03304 0.000001000.00000 44 A28 0.10747 -0.08874 0.000001000.00000 45 A29 0.00857 -0.03647 0.000001000.00000 46 A30 0.04638 0.00880 0.000001000.00000 47 D1 0.16531 -0.09321 0.000001000.00000 48 D2 0.16327 -0.07601 0.000001000.00000 49 D3 -0.01469 0.03369 0.000001000.00000 50 D4 -0.01673 0.05089 0.000001000.00000 51 D5 0.05591 -0.03082 0.000001000.00000 52 D6 0.16724 -0.09675 0.000001000.00000 53 D7 -0.01179 0.06827 0.000001000.00000 54 D8 0.05395 -0.04924 0.000001000.00000 55 D9 0.16528 -0.11517 0.000001000.00000 56 D10 -0.01375 0.04985 0.000001000.00000 57 D11 0.00024 -0.01446 0.000001000.00000 58 D12 0.00065 -0.01762 0.000001000.00000 59 D13 0.01197 -0.01713 0.000001000.00000 60 D14 -0.01186 -0.01191 0.000001000.00000 61 D15 -0.01146 -0.01507 0.000001000.00000 62 D16 -0.00013 -0.01458 0.000001000.00000 63 D17 -0.00063 -0.01190 0.000001000.00000 64 D18 -0.00022 -0.01506 0.000001000.00000 65 D19 0.01110 -0.01457 0.000001000.00000 66 D20 -0.05339 0.04289 0.000001000.00000 67 D21 -0.05133 0.06175 0.000001000.00000 68 D22 0.01467 -0.05750 0.000001000.00000 69 D23 0.01673 -0.03864 0.000001000.00000 70 D24 -0.16534 0.10607 0.000001000.00000 71 D25 -0.16328 0.12493 0.000001000.00000 72 D26 0.01181 -0.02163 0.000001000.00000 73 D27 -0.16721 0.10363 0.000001000.00000 74 D28 0.01375 -0.03935 0.000001000.00000 75 D29 -0.16527 0.08590 0.000001000.00000 76 D30 0.05336 -0.05415 0.000001000.00000 77 D31 0.05132 -0.03695 0.000001000.00000 78 D32 -0.00024 -0.01364 0.000001000.00000 79 D33 0.00061 -0.00861 0.000001000.00000 80 D34 0.01185 -0.00834 0.000001000.00000 81 D35 -0.01196 -0.01974 0.000001000.00000 82 D36 -0.01110 -0.01471 0.000001000.00000 83 D37 0.00014 -0.01443 0.000001000.00000 84 D38 -0.00064 -0.02014 0.000001000.00000 85 D39 0.00022 -0.01511 0.000001000.00000 86 D40 0.01146 -0.01484 0.000001000.00000 87 D41 -0.05588 0.06834 0.000001000.00000 88 D42 -0.05394 0.05061 0.000001000.00000 RFO step: Lambda0=3.128254503D-09 Lambda=-8.96971603D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049382 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 -0.00001 0.00000 -0.00004 -0.00004 2.61034 R2 2.02941 0.00000 0.00000 -0.00002 -0.00002 2.02939 R3 2.03009 0.00000 0.00000 -0.00001 -0.00001 2.03008 R4 2.61092 -0.00005 0.00000 0.00001 0.00001 2.61094 R5 2.03408 -0.00003 0.00000 0.00003 0.00003 2.03410 R6 4.04197 0.00013 0.00000 0.00139 0.00139 4.04336 R7 2.02950 0.00000 0.00000 -0.00002 -0.00002 2.02948 R8 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 R9 2.61042 -0.00004 0.00000 0.00003 0.00003 2.61045 R10 2.03008 0.00000 0.00000 0.00000 0.00000 2.03007 R11 2.02941 0.00000 0.00000 -0.00002 -0.00002 2.02939 R12 2.61088 -0.00001 0.00000 -0.00005 -0.00005 2.61083 R13 2.03408 -0.00003 0.00000 0.00003 0.00003 2.03410 R14 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 R15 2.02950 0.00000 0.00000 -0.00001 -0.00001 2.02948 R16 4.04217 0.00010 0.00000 0.00174 0.00174 4.04390 A1 2.08914 -0.00002 0.00000 0.00011 0.00011 2.08925 A2 2.07354 0.00000 0.00000 0.00013 0.00013 2.07367 A3 2.00171 0.00000 0.00000 0.00014 0.00014 2.00184 A4 2.12328 0.00007 0.00000 0.00010 0.00010 2.12338 A5 2.05028 -0.00004 0.00000 -0.00006 -0.00006 2.05022 A6 2.05033 -0.00004 0.00000 -0.00008 -0.00008 2.05024 A7 1.80518 -0.00001 0.00000 -0.00033 -0.00033 1.80485 A8 2.08719 -0.00001 0.00000 0.00010 0.00010 2.08729 A9 2.07517 -0.00001 0.00000 0.00004 0.00004 2.07521 A10 1.76491 0.00004 0.00000 -0.00001 -0.00001 1.76490 A11 1.59401 0.00000 0.00000 -0.00011 -0.00011 1.59390 A12 2.00152 0.00000 0.00000 0.00010 0.00010 2.00162 A13 1.80399 0.00000 0.00000 -0.00028 -0.00028 1.80371 A14 1.59649 0.00000 0.00000 -0.00015 -0.00015 1.59633 A15 1.76232 0.00004 0.00000 -0.00001 -0.00001 1.76232 A16 2.07353 0.00000 0.00000 0.00008 0.00008 2.07362 A17 2.08921 -0.00002 0.00000 0.00005 0.00005 2.08925 A18 2.00180 0.00000 0.00000 0.00010 0.00010 2.00190 A19 2.12327 0.00007 0.00000 0.00009 0.00009 2.12336 A20 2.05031 -0.00004 0.00000 -0.00005 -0.00005 2.05025 A21 2.05031 -0.00004 0.00000 -0.00008 -0.00008 2.05023 A22 2.07516 0.00000 0.00000 0.00007 0.00007 2.07524 A23 2.08713 -0.00001 0.00000 0.00018 0.00018 2.08731 A24 2.00143 0.00000 0.00000 0.00014 0.00014 2.00157 A25 1.80394 0.00000 0.00000 -0.00034 -0.00034 1.80360 A26 1.76229 0.00004 0.00000 -0.00004 -0.00004 1.76225 A27 1.59688 -0.00003 0.00000 -0.00036 -0.00036 1.59652 A28 1.80516 -0.00001 0.00000 -0.00040 -0.00040 1.80477 A29 1.59436 -0.00002 0.00000 -0.00031 -0.00031 1.59405 A30 1.76490 0.00004 0.00000 -0.00005 -0.00005 1.76484 D1 3.07497 0.00000 0.00000 0.00017 0.00017 3.07513 D2 0.30579 0.00004 0.00000 0.00031 0.00031 0.30609 D3 -0.59744 -0.00002 0.00000 0.00099 0.00099 -0.59645 D4 2.91656 0.00002 0.00000 0.00113 0.00113 2.91769 D5 -1.12493 0.00002 0.00000 -0.00089 -0.00089 -1.12582 D6 -3.06789 -0.00002 0.00000 -0.00069 -0.00069 -3.06858 D7 0.60561 0.00001 0.00000 -0.00121 -0.00121 0.60440 D8 1.64424 -0.00002 0.00000 -0.00103 -0.00103 1.64322 D9 -0.29872 -0.00006 0.00000 -0.00083 -0.00083 -0.29954 D10 -2.90840 -0.00003 0.00000 -0.00135 -0.00135 -2.90975 D11 -0.01093 0.00003 0.00000 0.00047 0.00047 -0.01046 D12 2.08519 0.00003 0.00000 0.00047 0.00047 2.08566 D13 -2.18195 0.00003 0.00000 0.00054 0.00054 -2.18141 D14 2.15943 0.00003 0.00000 0.00044 0.00044 2.15988 D15 -2.02763 0.00003 0.00000 0.00044 0.00044 -2.02719 D16 -0.01158 0.00003 0.00000 0.00051 0.00051 -0.01108 D17 -2.10824 0.00004 0.00000 0.00052 0.00052 -2.10772 D18 -0.01212 0.00004 0.00000 0.00052 0.00052 -0.01160 D19 2.00392 0.00004 0.00000 0.00059 0.00059 2.00451 D20 1.13521 -0.00005 0.00000 0.00046 0.00046 1.13567 D21 -1.63396 -0.00001 0.00000 0.00060 0.00060 -1.63336 D22 -0.59701 -0.00004 0.00000 0.00078 0.00078 -0.59624 D23 2.91700 0.00000 0.00000 0.00092 0.00092 2.91792 D24 3.07507 0.00000 0.00000 0.00027 0.00027 3.07534 D25 0.30589 0.00004 0.00000 0.00042 0.00042 0.30631 D26 0.60605 -0.00001 0.00000 -0.00146 -0.00146 0.60459 D27 -3.06779 -0.00002 0.00000 -0.00062 -0.00062 -3.06841 D28 -2.90796 -0.00005 0.00000 -0.00160 -0.00160 -2.90956 D29 -0.29862 -0.00006 0.00000 -0.00075 -0.00075 -0.29937 D30 1.13522 -0.00005 0.00000 0.00040 0.00040 1.13562 D31 -1.63396 -0.00001 0.00000 0.00054 0.00054 -1.63342 D32 -0.01093 0.00003 0.00000 0.00049 0.00049 -0.01044 D33 -2.10834 0.00004 0.00000 0.00057 0.00057 -2.10777 D34 2.15936 0.00003 0.00000 0.00050 0.00050 2.15986 D35 -2.18184 0.00003 0.00000 0.00052 0.00052 -2.18132 D36 2.00394 0.00004 0.00000 0.00060 0.00060 2.00454 D37 -0.01156 0.00003 0.00000 0.00053 0.00053 -0.01103 D38 2.08530 0.00003 0.00000 0.00047 0.00047 2.08577 D39 -0.01210 0.00004 0.00000 0.00055 0.00055 -0.01156 D40 -2.02760 0.00003 0.00000 0.00048 0.00048 -2.02712 D41 -1.12489 0.00002 0.00000 -0.00088 -0.00088 -1.12577 D42 1.64429 -0.00002 0.00000 -0.00102 -0.00102 1.64327 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001618 0.001800 YES RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-4.469230D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3163 1.5089 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0857 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3816 1.5093 1.3161 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.077 1.0771 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1389 1.5525 3.2322 -DE/DX = 0.0001 ! ! R7 R(3,13) 1.074 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0848 1.0748 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5089 1.3163 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0743 1.0848 1.0747 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0857 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3816 1.3161 1.5093 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0771 1.077 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0748 1.0848 -DE/DX = 0.0 ! ! R15 R(6,11) 1.074 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.139 3.2322 1.5525 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 119.699 121.8688 112.7413 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8049 121.8394 112.901 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6895 116.2918 107.7102 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6549 124.8484 124.8265 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 117.4725 119.6678 115.5161 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.475 115.4748 119.6485 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.4294 100.0 64.109 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.5873 112.7543 121.8501 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8986 112.854 121.8451 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.1218 111.2088 97.9946 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3301 112.2962 108.9511 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6785 107.7036 116.3045 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3609 100.0 63.8113 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.472 112.2773 108.9982 -DE/DX = 0.0 ! ! A15 A(3,4,16) 100.9737 111.185 98.0115 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8047 112.901 121.8394 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.7027 112.7413 121.8688 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6944 107.7102 116.2918 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6543 124.8265 124.8484 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.474 115.5161 119.6678 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4741 119.6485 115.4748 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8981 121.8451 112.854 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.584 121.8501 112.7543 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6734 116.3045 107.7036 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3581 63.8113 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 100.9718 98.0115 111.185 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4943 108.9982 112.2773 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.4283 64.109 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3502 108.9511 112.2962 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.1211 97.9946 111.2088 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.1826 179.0807 -127.2627 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.5202 0.2236 53.8379 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.2311 -0.8475 -4.9096 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.1065 -179.7046 176.191 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.4537 -115.1315 -95.8685 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.777 126.6844 -179.0033 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.6988 4.3659 1.2247 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 94.2082 63.7685 82.9886 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.1151 -54.4157 -0.1462 -DE/DX = -0.0001 ! ! D10 D(8,2,3,14) -166.6393 -176.7342 -179.9182 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.6264 0.0 0.0435 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 119.4726 119.9504 116.9431 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -125.0164 -119.2963 -121.6216 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 123.7264 119.3212 121.6554 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -116.1746 -120.7284 -121.445 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.6637 0.0249 -0.0097 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.7935 -119.9039 -116.921 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.6945 0.0465 -0.0214 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 114.8164 120.7998 121.4139 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 65.043 114.5863 96.1386 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.6192 -64.3138 -82.7185 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.2063 -4.9096 -0.8475 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 167.1315 176.1903 -179.7046 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.1886 -127.2627 179.0807 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.5264 53.8372 0.2236 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.724 1.2247 4.3659 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.7716 -179.0033 126.6844 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.6138 -179.9175 -176.7342 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.1094 -0.1455 -54.4157 -DE/DX = -0.0001 ! ! D30 D(6,1,2,3) 65.0431 96.1386 114.5863 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.6193 -82.7185 -64.3131 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) -0.6264 0.0435 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.7987 -116.921 -119.9039 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 123.722 121.6554 119.3212 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -125.0104 -121.6216 -119.2963 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 114.8173 121.4139 120.7998 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.6621 -0.0097 0.0249 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 119.4789 116.9431 119.9504 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.6935 -0.0214 0.0465 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -116.1728 -121.445 -120.7284 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.4516 -95.8685 -115.1315 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 94.2106 82.9893 63.7685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054976 -0.525137 0.170183 2 6 0 0.089859 0.344368 1.233724 3 6 0 1.183851 0.284479 2.075465 4 6 0 0.985423 -1.627911 3.012678 5 6 0 -0.175930 -2.134240 2.462139 6 6 0 -0.270752 -2.431420 1.116196 7 1 0 -0.946817 -0.491257 -0.427122 8 1 0 -0.798194 0.824652 1.606949 9 1 0 -1.093528 -1.969325 3.000122 10 1 0 0.595108 -2.810962 0.606117 11 1 0 -1.209595 -2.758975 0.710392 12 1 0 0.823726 -0.853114 -0.353636 13 1 0 1.230093 0.931029 2.931755 14 1 0 2.139283 0.012799 1.666479 15 1 0 1.930031 -1.951150 2.616080 16 1 0 1.005647 -1.350336 4.049907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381353 0.000000 3 C 2.412524 1.381642 0.000000 4 C 3.221540 2.802963 2.138920 0.000000 5 C 2.803017 2.779055 2.801557 1.381377 0.000000 6 C 2.139022 2.801581 3.226791 2.412519 1.381619 7 H 1.073918 2.128703 3.377049 4.105820 3.411962 8 H 2.106798 1.076386 2.107083 3.342518 3.142229 9 H 3.342578 3.142252 3.334828 2.106836 1.076387 10 H 2.416123 3.256575 3.476688 2.709887 2.120677 11 H 2.571966 3.404879 4.105439 3.376082 2.127763 12 H 1.074277 2.119489 2.706352 3.458110 3.251028 13 H 3.376108 2.127819 1.073963 2.571883 3.404895 14 H 2.709807 2.120697 1.074212 2.415693 3.256234 15 H 3.457771 3.250622 2.418075 1.074270 2.119502 16 H 4.105866 3.411976 2.569591 1.073919 2.128765 6 7 8 9 10 6 C 0.000000 7 H 2.569655 0.000000 8 H 3.334822 2.427169 0.000000 9 H 2.107052 3.735266 3.135995 0.000000 10 H 1.074219 2.970884 4.020031 3.048131 0.000000 11 H 1.073963 2.550595 3.716914 2.424846 1.808461 12 H 2.418540 1.808636 3.047854 4.021129 2.192388 13 H 4.105466 4.247810 2.424949 3.716980 4.451325 14 H 3.476390 3.763144 3.048184 4.019762 3.388579 15 H 2.706244 4.434932 4.020775 3.047905 2.561493 16 H 3.377070 4.959226 3.735299 2.427289 3.763199 11 12 13 14 15 11 H 0.000000 12 H 2.983096 0.000000 13 H 4.950017 3.760597 0.000000 14 H 4.451047 2.561515 1.808507 0.000000 15 H 3.760516 3.353924 2.982703 2.191489 0.000000 16 H 4.247814 4.435258 2.550542 2.970521 1.808680 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 1.062898 -1.210322 0.183506 2 6 0 1.389495 -0.008503 -0.414074 3 6 0 1.076040 1.202145 0.173303 4 6 0 -1.062840 1.210331 0.183501 5 6 0 -1.389508 0.008497 -0.414066 6 6 0 -1.076085 -1.202130 0.173317 7 1 0 1.266208 -2.131927 -0.328948 8 1 0 1.567912 -0.014048 -1.475556 9 1 0 -1.567957 0.014008 -1.475543 10 1 0 -1.106807 -1.283021 1.244045 11 1 0 -1.284237 -2.115738 -0.351459 12 1 0 1.085546 -1.278450 1.255382 13 1 0 1.284201 2.115785 -0.351413 14 1 0 1.106389 1.282954 1.244041 15 1 0 -1.085066 1.278354 1.255385 16 1 0 -1.266189 2.131978 -0.328863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354281 3.7607271 2.3812513 ********************************************************************** 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 -- -11.16951 -11.16896 -11.16860 -11.16833 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09243 -1.03904 -0.94473 -0.87845 Alpha occ. eigenvalues -- -0.77589 -0.72502 -0.66477 -0.62735 -0.61203 Alpha occ. eigenvalues -- -0.56341 -0.54065 -0.52309 -0.50435 -0.48514 Alpha occ. eigenvalues -- -0.47667 -0.31363 -0.29197 Alpha virt. eigenvalues -- 0.14551 0.17095 0.26434 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31838 0.34072 0.35696 0.37641 0.38697 Alpha virt. eigenvalues -- 0.38931 0.42539 0.43030 0.48108 0.53543 Alpha virt. eigenvalues -- 0.59321 0.63297 0.84116 0.87179 0.96822 Alpha virt. eigenvalues -- 0.96904 0.98624 1.00495 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08312 1.09470 1.12983 1.16195 1.18666 Alpha virt. eigenvalues -- 1.25679 1.25797 1.31742 1.32574 1.32665 Alpha virt. eigenvalues -- 1.36829 1.37304 1.37366 1.40837 1.41350 Alpha virt. eigenvalues -- 1.43866 1.46683 1.47400 1.61244 1.78580 Alpha virt. eigenvalues -- 1.84882 1.86715 1.97398 2.11138 2.63456 Alpha virt. eigenvalues -- 2.69661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342339 0.439194 -0.105927 -0.020065 -0.033059 0.081099 2 C 0.439194 5.282220 0.439262 -0.033059 -0.086194 -0.033108 3 C -0.105927 0.439262 5.342857 0.081069 -0.033105 -0.020044 4 C -0.020065 -0.033059 0.081069 5.342417 0.439196 -0.105928 5 C -0.033059 -0.086194 -0.033105 0.439196 5.282222 0.439260 6 C 0.081099 -0.033108 -0.020044 -0.105928 0.439260 5.342775 7 H 0.392417 -0.044107 0.003243 0.000121 0.000418 -0.009597 8 H -0.043439 0.407768 -0.043389 0.000487 -0.000299 0.000459 9 H 0.000489 -0.000299 0.000457 -0.043435 0.407768 -0.043391 10 H -0.016312 -0.000079 0.000323 0.000899 -0.054159 0.395182 11 H -0.009473 0.000423 0.000121 0.003257 -0.044314 0.392466 12 H 0.395253 -0.054437 0.000931 0.000342 -0.000076 -0.016327 13 H 0.003256 -0.044303 0.392463 -0.009476 0.000422 0.000121 14 H 0.000903 -0.054158 0.395184 -0.016336 -0.000078 0.000324 15 H 0.000343 -0.000076 -0.016352 0.395256 -0.054437 0.000935 16 H 0.000121 0.000418 -0.009600 0.392414 -0.044096 0.003242 7 8 9 10 11 12 1 C 0.392417 -0.043439 0.000489 -0.016312 -0.009473 0.395253 2 C -0.044107 0.407768 -0.000299 -0.000079 0.000423 -0.054437 3 C 0.003243 -0.043389 0.000457 0.000323 0.000121 0.000931 4 C 0.000121 0.000487 -0.043435 0.000899 0.003257 0.000342 5 C 0.000418 -0.000299 0.407768 -0.054159 -0.044314 -0.000076 6 C -0.009597 0.000459 -0.043391 0.395182 0.392466 -0.016327 7 H 0.468168 -0.002353 -0.000008 0.000218 -0.000083 -0.023462 8 H -0.002353 0.469597 0.000041 -0.000006 -0.000006 0.002377 9 H -0.000008 0.000041 0.469597 0.002364 -0.002379 -0.000006 10 H 0.000218 -0.000006 0.002364 0.477154 -0.023502 -0.001584 11 H -0.000083 -0.000006 -0.002379 -0.023502 0.468547 0.000237 12 H -0.023462 0.002377 -0.000006 -0.001584 0.000237 0.477609 13 H -0.000059 -0.002376 -0.000006 -0.000004 -0.000001 -0.000028 14 H -0.000029 0.002363 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000005 -0.000006 0.002377 0.001742 -0.000028 -0.000070 16 H -0.000001 -0.000008 -0.002351 -0.000029 -0.000059 -0.000005 13 14 15 16 1 C 0.003256 0.000903 0.000343 0.000121 2 C -0.044303 -0.054158 -0.000076 0.000418 3 C 0.392463 0.395184 -0.016352 -0.009600 4 C -0.009476 -0.016336 0.395256 0.392414 5 C 0.000422 -0.000078 -0.054437 -0.044096 6 C 0.000121 0.000324 0.000935 0.003242 7 H -0.000059 -0.000029 -0.000005 -0.000001 8 H -0.002376 0.002363 -0.000006 -0.000008 9 H -0.000006 -0.000006 0.002377 -0.002351 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001742 -0.000070 -0.000005 13 H 0.468520 -0.023494 0.000237 -0.000084 14 H -0.023494 0.477151 -0.001588 0.000219 15 H 0.000237 -0.001588 0.477609 -0.023454 16 H -0.000084 0.000219 -0.023454 0.468143 Mulliken atomic charges: 1 1 C -0.427141 2 C -0.219465 3 C -0.427492 4 C -0.427159 5 C -0.219471 6 C -0.427467 7 H 0.215119 8 H 0.208790 9 H 0.208789 10 H 0.217862 11 H 0.214799 12 H 0.217503 13 H 0.214811 14 H 0.217875 15 H 0.217518 16 H 0.215129 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005481 2 C -0.010675 3 C 0.005194 4 C 0.005487 5 C -0.010681 6 C 0.005194 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): = 587.6259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8253 YY= -35.7164 ZZ= -36.1417 XY= 0.0342 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9308 YY= 3.1781 ZZ= 2.7528 XY= 0.0342 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0017 ZZZ= 1.4136 XYY= 0.0000 XXY= -0.0018 XXZ= -2.2535 XZZ= 0.0001 YZZ= -0.0004 YYZ= -1.4200 XYZ= 0.0198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.9341 YYYY= -307.7228 ZZZZ= -89.1503 XXXY= 0.2448 XXXZ= 0.0006 YYYX= -0.0325 YYYZ= -0.0010 ZZZX= 0.0003 ZZZY= 0.0002 XXYY= -116.4670 XXZZ= -75.9451 YYZZ= -68.2264 XXYZ= -0.0032 YYXZ= 0.0001 ZZXY= 0.0865 N-N= 2.288574471222D+02 E-N=-9.960612395359D+02 KE= 2.312140864123D+02 Atom 6 needs constant BL= 1.5093425700 but is 1.3816187047 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|12-Feb-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.0549761984, -0.5251367176,0.1701826539|C,0.0898592355,0.3443683525,1.233723636|C,1 .1838514439,0.2844792362,2.0754652526|C,0.9854232889,-1.6279110793,3.0 126777656|C,-0.1759298253,-2.1342398143,2.4621387883|C,-0.2707517191,- 2.4314202454,1.1161956821|H,-0.9468170372,-0.4912572586,-0.4271220026| H,-0.7981939803,0.824651908,1.6069488586|H,-1.0935276472,-1.9693253511 ,3.0001218679|H,0.5951084347,-2.8109623984,0.6061171289|H,-1.209595434 2,-2.7589754559,0.7103924028|H,0.8237260646,-0.8531135887,-0.353635563 5|H,1.230093318,0.9310286889,2.9317549555|H,2.1392833876,0.012798599,1 .666478733|H,1.9300305616,-1.9511502291,2.6160801418|H,1.005647315,-1. 350335725,4.0499073338||Version=IA32W-G03RevE.01|State=1-A|HF=-231.602 7977|RMSD=2.073e-009|RMSF=6.204e-005|Thermal=0.|Dipole=0.053,-0.018897 2,-0.0266769|PG=C01 [X(C6H10)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 5 minutes 55.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sat Feb 12 12:19:50 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=4,18=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=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: boat_e2numbering1.chk Charge = 0 Multiplicity = 1 C,0,-0.0549761984,-0.5251367176,0.1701826539 C,0,0.0898592355,0.3443683525,1.233723636 C,0,1.1838514439,0.2844792362,2.0754652526 C,0,0.9854232889,-1.6279110793,3.0126777656 C,0,-0.1759298253,-2.1342398143,2.4621387883 C,0,-0.2707517191,-2.4314202454,1.1161956821 H,0,-0.9468170372,-0.4912572586,-0.4271220026 H,0,-0.7981939803,0.824651908,1.6069488586 H,0,-1.0935276472,-1.9693253511,3.0001218679 H,0,0.5951084347,-2.8109623984,0.6061171289 H,0,-1.2095954342,-2.7589754559,0.7103924028 H,0,0.8237260646,-0.8531135887,-0.3536355635 H,0,1.230093318,0.9310286889,2.9317549555 H,0,2.1392833876,0.012798599,1.666478733 H,0,1.9300305616,-1.9511502291,2.6160801418 H,0,1.005647315,-1.350335725,4.0499073338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1389 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.139 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.699 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8049 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6895 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6549 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4725 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.475 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.4294 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.5873 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8986 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.1218 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3301 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6785 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3609 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.472 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 100.9737 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8047 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.7027 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6944 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6543 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.474 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4741 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8981 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.584 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6734 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3581 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 100.9718 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.4943 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.4283 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3502 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.1211 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.1826 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.5202 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.2311 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 167.1065 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.4537 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.777 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.6988 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 94.2082 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.1151 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.6393 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.6264 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 119.4726 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -125.0164 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 123.7264 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -116.1746 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.6637 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.7935 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.6945 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 114.8164 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 65.043 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.6192 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.2063 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 167.1315 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.1886 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.5264 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.724 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.7716 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.6138 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.1094 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 65.0431 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.6193 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.6264 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.7987 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 123.722 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -125.0104 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 114.8173 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -0.6621 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 119.4789 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -0.6935 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -116.1728 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.4516 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 94.2106 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054976 -0.525137 0.170183 2 6 0 0.089859 0.344368 1.233724 3 6 0 1.183851 0.284479 2.075465 4 6 0 0.985423 -1.627911 3.012678 5 6 0 -0.175930 -2.134240 2.462139 6 6 0 -0.270752 -2.431420 1.116196 7 1 0 -0.946817 -0.491257 -0.427122 8 1 0 -0.798194 0.824652 1.606949 9 1 0 -1.093528 -1.969325 3.000122 10 1 0 0.595108 -2.810962 0.606117 11 1 0 -1.209595 -2.758975 0.710392 12 1 0 0.823726 -0.853114 -0.353636 13 1 0 1.230093 0.931029 2.931755 14 1 0 2.139283 0.012799 1.666479 15 1 0 1.930031 -1.951150 2.616080 16 1 0 1.005647 -1.350336 4.049907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381353 0.000000 3 C 2.412524 1.381642 0.000000 4 C 3.221540 2.802963 2.138920 0.000000 5 C 2.803017 2.779055 2.801557 1.381377 0.000000 6 C 2.139022 2.801581 3.226791 2.412519 1.381619 7 H 1.073918 2.128703 3.377049 4.105820 3.411962 8 H 2.106798 1.076386 2.107083 3.342518 3.142229 9 H 3.342578 3.142252 3.334828 2.106836 1.076387 10 H 2.416123 3.256575 3.476688 2.709887 2.120677 11 H 2.571966 3.404879 4.105439 3.376082 2.127763 12 H 1.074277 2.119489 2.706352 3.458110 3.251028 13 H 3.376108 2.127819 1.073963 2.571883 3.404895 14 H 2.709807 2.120697 1.074212 2.415693 3.256234 15 H 3.457771 3.250622 2.418075 1.074270 2.119502 16 H 4.105866 3.411976 2.569591 1.073919 2.128765 6 7 8 9 10 6 C 0.000000 7 H 2.569655 0.000000 8 H 3.334822 2.427169 0.000000 9 H 2.107052 3.735266 3.135995 0.000000 10 H 1.074219 2.970884 4.020031 3.048131 0.000000 11 H 1.073963 2.550595 3.716914 2.424846 1.808461 12 H 2.418540 1.808636 3.047854 4.021129 2.192388 13 H 4.105466 4.247810 2.424949 3.716980 4.451325 14 H 3.476390 3.763144 3.048184 4.019762 3.388579 15 H 2.706244 4.434932 4.020775 3.047905 2.561493 16 H 3.377070 4.959226 3.735299 2.427289 3.763199 11 12 13 14 15 11 H 0.000000 12 H 2.983096 0.000000 13 H 4.950017 3.760597 0.000000 14 H 4.451047 2.561515 1.808507 0.000000 15 H 3.760516 3.353924 2.982703 2.191489 0.000000 16 H 4.247814 4.435258 2.550542 2.970521 1.808680 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 1.062898 -1.210322 0.183506 2 6 0 1.389495 -0.008503 -0.414074 3 6 0 1.076040 1.202145 0.173303 4 6 0 -1.062840 1.210331 0.183501 5 6 0 -1.389508 0.008497 -0.414066 6 6 0 -1.076085 -1.202130 0.173317 7 1 0 1.266208 -2.131927 -0.328948 8 1 0 1.567912 -0.014048 -1.475556 9 1 0 -1.567957 0.014008 -1.475543 10 1 0 -1.106807 -1.283021 1.244045 11 1 0 -1.284237 -2.115738 -0.351459 12 1 0 1.085546 -1.278450 1.255382 13 1 0 1.284201 2.115785 -0.351413 14 1 0 1.106389 1.282954 1.244041 15 1 0 -1.085066 1.278354 1.255385 16 1 0 -1.266189 2.131978 -0.328863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354281 3.7607271 2.3812513 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 228.8574471222 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: boat_e2numbering1.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) = -231.602797656 A.U. after 1 cycles Convg = 0.2121D-09 -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. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 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. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.52D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.75 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 -- -11.16951 -11.16896 -11.16860 -11.16833 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09243 -1.03904 -0.94473 -0.87845 Alpha occ. eigenvalues -- -0.77589 -0.72502 -0.66477 -0.62735 -0.61203 Alpha occ. eigenvalues -- -0.56341 -0.54065 -0.52309 -0.50435 -0.48514 Alpha occ. eigenvalues -- -0.47667 -0.31363 -0.29197 Alpha virt. eigenvalues -- 0.14551 0.17095 0.26434 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31838 0.34072 0.35696 0.37641 0.38697 Alpha virt. eigenvalues -- 0.38931 0.42539 0.43030 0.48108 0.53543 Alpha virt. eigenvalues -- 0.59321 0.63297 0.84116 0.87179 0.96822 Alpha virt. eigenvalues -- 0.96904 0.98624 1.00495 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08312 1.09470 1.12983 1.16195 1.18666 Alpha virt. eigenvalues -- 1.25679 1.25797 1.31742 1.32574 1.32665 Alpha virt. eigenvalues -- 1.36829 1.37304 1.37366 1.40837 1.41350 Alpha virt. eigenvalues -- 1.43866 1.46683 1.47400 1.61244 1.78580 Alpha virt. eigenvalues -- 1.84882 1.86715 1.97398 2.11138 2.63456 Alpha virt. eigenvalues -- 2.69661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342339 0.439194 -0.105927 -0.020065 -0.033059 0.081099 2 C 0.439194 5.282220 0.439262 -0.033059 -0.086194 -0.033108 3 C -0.105927 0.439262 5.342857 0.081069 -0.033105 -0.020044 4 C -0.020065 -0.033059 0.081069 5.342417 0.439196 -0.105928 5 C -0.033059 -0.086194 -0.033105 0.439196 5.282222 0.439260 6 C 0.081099 -0.033108 -0.020044 -0.105928 0.439260 5.342775 7 H 0.392417 -0.044107 0.003243 0.000121 0.000418 -0.009597 8 H -0.043439 0.407768 -0.043389 0.000487 -0.000299 0.000459 9 H 0.000489 -0.000299 0.000457 -0.043435 0.407768 -0.043391 10 H -0.016312 -0.000079 0.000323 0.000899 -0.054159 0.395182 11 H -0.009473 0.000423 0.000121 0.003257 -0.044314 0.392466 12 H 0.395253 -0.054437 0.000931 0.000342 -0.000076 -0.016327 13 H 0.003256 -0.044303 0.392463 -0.009476 0.000422 0.000121 14 H 0.000903 -0.054158 0.395184 -0.016336 -0.000078 0.000324 15 H 0.000343 -0.000076 -0.016352 0.395256 -0.054437 0.000935 16 H 0.000121 0.000418 -0.009600 0.392414 -0.044096 0.003242 7 8 9 10 11 12 1 C 0.392417 -0.043439 0.000489 -0.016312 -0.009473 0.395253 2 C -0.044107 0.407768 -0.000299 -0.000079 0.000423 -0.054437 3 C 0.003243 -0.043389 0.000457 0.000323 0.000121 0.000931 4 C 0.000121 0.000487 -0.043435 0.000899 0.003257 0.000342 5 C 0.000418 -0.000299 0.407768 -0.054159 -0.044314 -0.000076 6 C -0.009597 0.000459 -0.043391 0.395182 0.392466 -0.016327 7 H 0.468168 -0.002353 -0.000008 0.000218 -0.000083 -0.023462 8 H -0.002353 0.469597 0.000041 -0.000006 -0.000006 0.002377 9 H -0.000008 0.000041 0.469597 0.002364 -0.002379 -0.000006 10 H 0.000218 -0.000006 0.002364 0.477154 -0.023502 -0.001584 11 H -0.000083 -0.000006 -0.002379 -0.023502 0.468547 0.000237 12 H -0.023462 0.002377 -0.000006 -0.001584 0.000237 0.477609 13 H -0.000059 -0.002376 -0.000006 -0.000004 -0.000001 -0.000028 14 H -0.000029 0.002363 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000005 -0.000006 0.002377 0.001742 -0.000028 -0.000070 16 H -0.000001 -0.000008 -0.002351 -0.000029 -0.000059 -0.000005 13 14 15 16 1 C 0.003256 0.000903 0.000343 0.000121 2 C -0.044303 -0.054158 -0.000076 0.000418 3 C 0.392463 0.395184 -0.016352 -0.009600 4 C -0.009476 -0.016336 0.395256 0.392414 5 C 0.000422 -0.000078 -0.054437 -0.044096 6 C 0.000121 0.000324 0.000935 0.003242 7 H -0.000059 -0.000029 -0.000005 -0.000001 8 H -0.002376 0.002363 -0.000006 -0.000008 9 H -0.000006 -0.000006 0.002377 -0.002351 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001742 -0.000070 -0.000005 13 H 0.468520 -0.023494 0.000237 -0.000084 14 H -0.023494 0.477151 -0.001588 0.000219 15 H 0.000237 -0.001588 0.477609 -0.023454 16 H -0.000084 0.000219 -0.023454 0.468143 Mulliken atomic charges: 1 1 C -0.427141 2 C -0.219465 3 C -0.427492 4 C -0.427159 5 C -0.219471 6 C -0.427467 7 H 0.215119 8 H 0.208790 9 H 0.208789 10 H 0.217862 11 H 0.214799 12 H 0.217503 13 H 0.214811 14 H 0.217875 15 H 0.217518 16 H 0.215129 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005481 2 C -0.010675 3 C 0.005194 4 C 0.005487 5 C -0.010681 6 C 0.005194 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 0.065199 2 C -0.168984 3 C 0.063399 4 C 0.065155 5 C -0.168991 6 C 0.063454 7 H 0.005236 8 H 0.022980 9 H 0.022980 10 H 0.003965 11 H 0.004646 12 H 0.003508 13 H 0.004670 14 H 0.003992 15 H 0.003535 16 H 0.005257 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073943 2 C -0.146005 3 C 0.072061 4 C 0.073946 5 C -0.146010 6 C 0.072065 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): = 587.6259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8253 YY= -35.7164 ZZ= -36.1417 XY= 0.0342 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9308 YY= 3.1781 ZZ= 2.7528 XY= 0.0342 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0017 ZZZ= 1.4136 XYY= 0.0000 XXY= -0.0018 XXZ= -2.2535 XZZ= 0.0001 YZZ= -0.0004 YYZ= -1.4200 XYZ= 0.0198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.9341 YYYY= -307.7228 ZZZZ= -89.1503 XXXY= 0.2448 XXXZ= 0.0006 YYYX= -0.0325 YYYZ= -0.0010 ZZZX= 0.0003 ZZZY= 0.0002 XXYY= -116.4670 XXZZ= -75.9451 YYZZ= -68.2264 XXYZ= -0.0032 YYXZ= 0.0001 ZZXY= 0.0865 N-N= 2.288574471222D+02 E-N=-9.960612395343D+02 KE= 2.312140864123D+02 Exact polarizability: 63.708 0.091 74.216 0.000 0.000 50.331 Approx polarizability: 59.532 0.106 74.129 0.000 0.000 47.594 Full mass-weighted force constant matrix: Low frequencies --- -840.6323 -5.9515 -5.4414 0.0006 0.0008 0.0008 Low frequencies --- 5.8166 155.1512 382.6882 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2553123 1.1543436 0.3264178 Diagonal vibrational hyperpolarizability: -0.0011336 0.0094277 -0.5387313 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 -- -840.6323 155.1512 382.6882 Red. masses -- 8.4389 2.2242 5.3954 Frc consts -- 3.5136 0.0315 0.4655 IR Inten -- 1.6271 0.0000 0.0608 Raman Activ -- 27.0441 0.1925 41.7656 Depolar (P) -- 0.7500 0.7500 0.1864 Depolar (U) -- 0.8571 0.8571 0.3142 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.28 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.28 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.01 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.18 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.18 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.01 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.4963 442.1936 459.5388 Red. masses -- 4.5463 2.1411 2.1538 Frc consts -- 0.4190 0.2467 0.2680 IR Inten -- 0.0003 12.2945 0.0034 Raman Activ -- 21.0525 18.0917 1.7633 Depolar (P) -- 0.7499 0.7500 0.1254 Depolar (U) -- 0.8571 0.8571 0.2229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 0.20 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.04 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 -0.20 -0.16 0.04 -0.08 0.01 0.09 0.07 -0.04 -0.05 7 1 -0.23 0.16 -0.03 -0.04 0.00 -0.09 0.03 0.02 -0.14 8 1 0.01 0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 9 1 -0.01 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 -0.21 -0.16 0.04 -0.23 0.07 0.09 0.18 -0.20 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.21 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 14 1 0.21 0.16 0.04 -0.23 0.07 -0.09 -0.18 0.20 -0.06 15 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.21 -0.06 16 1 0.23 -0.16 -0.03 -0.04 0.00 0.09 -0.03 -0.02 -0.14 7 8 9 A A A Frequencies -- 459.8536 494.4162 858.8849 Red. masses -- 1.7176 1.8149 1.4373 Frc consts -- 0.2140 0.2614 0.6247 IR Inten -- 2.6978 0.0415 0.1300 Raman Activ -- 0.6856 8.2147 5.1605 Depolar (P) -- 0.7500 0.2007 0.7296 Depolar (U) -- 0.8571 0.3343 0.8436 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.03 -0.05 0.08 0.02 0.00 0.03 0.01 2 6 -0.03 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.02 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.04 0.01 4 6 0.02 -0.09 0.03 0.05 -0.08 0.02 0.00 -0.04 0.01 5 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.02 0.09 0.03 0.05 0.09 0.02 0.00 0.03 0.02 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.37 0.03 -0.13 8 1 -0.13 0.00 0.10 0.32 0.00 -0.04 -0.23 0.00 -0.07 9 1 -0.13 0.00 -0.10 -0.32 0.00 -0.04 0.23 0.00 -0.07 10 1 0.09 0.36 0.05 0.13 0.32 0.04 -0.22 -0.08 0.00 11 1 -0.04 -0.04 0.27 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 0.09 -0.36 -0.05 -0.12 0.32 0.03 0.22 -0.08 0.01 13 1 -0.04 -0.04 -0.28 0.01 0.03 0.25 -0.38 -0.03 -0.12 14 1 0.09 0.36 -0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 0.09 -0.36 0.05 0.12 -0.32 0.03 -0.21 0.07 0.01 16 1 -0.03 0.04 0.28 -0.01 0.03 0.25 0.38 -0.03 -0.12 10 11 12 A A A Frequencies -- 865.4597 872.5425 886.5121 Red. masses -- 1.2650 1.4540 1.0879 Frc consts -- 0.5583 0.6522 0.5038 IR Inten -- 16.4299 71.2962 7.7010 Raman Activ -- 1.1600 6.1715 0.6486 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.02 0.02 0.03 0.01 0.02 0.03 2 6 0.02 -0.06 0.00 0.13 0.01 0.00 0.00 -0.02 0.00 3 6 0.04 0.03 0.04 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.02 0.02 -0.03 0.01 0.02 -0.03 5 6 0.01 -0.06 0.00 0.13 0.01 0.00 0.00 -0.02 0.00 6 6 0.04 0.03 -0.04 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.34 -0.06 0.04 -0.32 0.00 -0.04 -0.38 0.07 -0.20 8 1 -0.05 -0.06 -0.01 -0.38 0.01 -0.09 -0.01 -0.09 0.00 9 1 -0.05 -0.06 0.01 -0.38 0.01 0.09 -0.01 -0.09 0.00 10 1 0.39 0.12 -0.03 0.07 0.01 -0.01 -0.18 -0.18 0.01 11 1 0.23 -0.06 0.05 -0.43 0.02 0.04 0.36 0.07 -0.19 12 1 -0.35 0.12 -0.03 0.17 -0.03 0.02 0.18 -0.18 0.02 13 1 0.23 -0.06 -0.05 -0.43 0.02 -0.04 0.36 0.07 0.19 14 1 0.39 0.12 0.03 0.07 0.00 0.01 -0.18 -0.18 -0.01 15 1 -0.35 0.12 0.03 0.17 -0.03 -0.02 0.18 -0.18 -0.02 16 1 -0.33 -0.06 -0.04 -0.32 0.00 0.04 -0.38 0.07 0.20 13 14 15 A A A Frequencies -- 981.5106 1085.3504 1105.8765 Red. masses -- 1.2303 1.0419 1.8287 Frc consts -- 0.6983 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6257 Raman Activ -- 0.7670 3.8317 7.1915 Depolar (P) -- 0.7480 0.7500 0.0456 Depolar (U) -- 0.8558 0.8571 0.0872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.17 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.25 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.24 0.16 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.24 -0.16 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.25 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.17 0.20 0.23 16 17 18 A A A Frequencies -- 1119.4527 1131.1355 1160.8931 Red. masses -- 1.0768 1.9137 1.2594 Frc consts -- 0.7950 1.4427 1.0000 IR Inten -- 0.2251 26.2740 0.1514 Raman Activ -- 0.0004 0.1148 19.2126 Depolar (P) -- 0.7497 0.7500 0.3217 Depolar (U) -- 0.8570 0.8571 0.4868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.16 0.05 0.31 -0.26 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.01 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.01 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.16 0.09 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.16 -0.15 0.06 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.18 -0.07 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.16 0.15 0.06 -0.32 -0.27 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.16 0.09 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.18 -0.07 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.16 0.05 0.31 0.26 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.6616 1188.1822 1198.5013 Red. masses -- 1.2201 1.2186 1.2363 Frc consts -- 0.9718 1.0136 1.0463 IR Inten -- 31.6404 0.0000 0.0003 Raman Activ -- 3.0000 5.4090 6.9204 Depolar (P) -- 0.7500 0.1450 0.7500 Depolar (U) -- 0.8571 0.2532 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.04 -0.05 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.02 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.05 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.37 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.02 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.04 0.05 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.7978 1396.3245 1403.1247 Red. masses -- 1.2710 1.4508 2.0864 Frc consts -- 1.1124 1.6666 2.4201 IR Inten -- 20.4155 3.4918 2.1069 Raman Activ -- 3.2311 7.0328 2.6507 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.04 0.05 0.03 0.03 -0.10 2 6 -0.02 0.00 0.00 0.00 0.10 0.01 -0.04 -0.01 0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.06 0.03 -0.02 -0.09 4 6 0.07 0.03 0.00 0.02 -0.04 -0.05 0.03 0.03 0.10 5 6 -0.02 0.00 0.00 0.00 0.10 -0.01 -0.04 -0.01 -0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.06 0.03 -0.02 0.09 7 1 -0.14 0.05 -0.10 -0.12 -0.09 0.06 -0.14 -0.06 0.03 8 1 -0.14 0.00 -0.02 0.00 0.50 0.01 -0.04 -0.04 0.18 9 1 -0.14 0.00 0.02 0.00 0.50 -0.01 -0.04 -0.05 -0.18 10 1 -0.45 0.06 0.01 0.23 -0.22 0.05 0.04 -0.39 0.06 11 1 -0.13 -0.05 0.09 0.10 -0.08 0.06 -0.16 0.08 -0.04 12 1 -0.45 -0.06 -0.01 -0.22 -0.17 0.05 0.09 0.43 -0.07 13 1 -0.13 -0.05 -0.09 0.10 -0.08 -0.06 -0.16 0.08 0.04 14 1 -0.45 0.06 -0.01 0.23 -0.22 -0.05 0.04 -0.39 -0.06 15 1 -0.45 -0.06 0.01 -0.22 -0.17 -0.05 0.09 0.43 0.07 16 1 -0.14 0.05 0.10 -0.12 -0.09 -0.06 -0.14 -0.06 -0.03 25 26 27 A A A Frequencies -- 1417.6712 1423.3341 1582.9132 Red. masses -- 1.8700 1.3493 1.3357 Frc consts -- 2.2144 1.6106 1.9719 IR Inten -- 0.1036 0.0012 10.3991 Raman Activ -- 9.9352 8.7657 0.0188 Depolar (P) -- 0.0521 0.7431 0.7500 Depolar (U) -- 0.0990 0.8526 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.01 0.15 0.00 0.07 -0.01 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 -0.01 0.15 0.00 -0.07 -0.01 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.02 -0.04 0.06 -0.09 -0.19 0.24 8 1 -0.01 0.06 0.16 0.00 0.62 -0.01 0.00 -0.49 0.00 9 1 0.01 -0.06 0.16 0.00 -0.62 -0.01 0.00 -0.49 0.00 10 1 -0.20 0.41 -0.06 -0.01 0.17 -0.05 -0.01 -0.15 -0.03 11 1 0.11 -0.08 0.05 0.01 0.05 -0.07 0.08 -0.19 0.24 12 1 0.20 0.37 -0.05 -0.04 -0.22 0.06 0.01 -0.15 -0.03 13 1 -0.11 0.08 0.05 -0.01 -0.05 -0.07 0.08 -0.19 -0.24 14 1 0.20 -0.41 -0.06 0.01 -0.17 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.37 -0.05 0.04 0.22 0.06 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.02 0.04 0.06 -0.09 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.6927 1671.4052 1686.9961 Red. masses -- 1.1985 1.2691 1.5011 Frc consts -- 1.8070 2.0889 2.5170 IR Inten -- 0.0008 0.5809 0.1858 Raman Activ -- 9.3029 3.5437 23.2161 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.08 0.03 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.01 0.08 0.03 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 7 1 -0.03 -0.19 0.31 0.03 0.15 -0.33 0.06 -0.05 0.23 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.07 -0.09 -0.29 -0.04 11 1 -0.03 0.20 -0.30 0.02 -0.16 0.33 -0.06 -0.05 0.22 12 1 0.04 -0.26 -0.03 -0.04 0.32 0.06 0.08 -0.30 -0.04 13 1 0.03 -0.20 -0.30 0.02 -0.16 -0.33 -0.06 -0.10 -0.31 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.07 -0.10 -0.38 0.06 15 1 -0.04 0.26 -0.03 -0.04 0.32 -0.06 0.10 -0.38 0.06 16 1 0.03 0.19 0.31 0.03 0.15 0.33 0.06 -0.10 -0.32 31 32 33 A A A Frequencies -- 1687.1548 1747.3670 3301.9068 Red. masses -- 1.2435 2.8525 1.0711 Frc consts -- 2.0855 5.1314 6.8801 IR Inten -- 8.3413 0.0002 0.4148 Raman Activ -- 10.7433 22.0094 20.8126 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.04 0.02 0.12 -0.04 0.00 -0.02 0.01 2 6 0.02 0.01 -0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 -0.01 0.05 0.03 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.01 0.05 0.03 -0.02 -0.12 -0.04 0.00 -0.02 -0.01 5 6 -0.02 0.01 -0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.07 0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.01 0.16 -0.36 0.01 0.00 0.20 -0.05 0.22 0.13 8 1 0.00 -0.03 -0.04 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 -0.03 -0.04 0.00 -0.38 0.00 0.09 0.00 0.54 10 1 0.08 0.36 0.07 0.02 0.30 0.08 0.00 -0.01 0.19 11 1 0.00 0.17 -0.36 0.01 0.00 -0.20 -0.05 -0.22 -0.13 12 1 -0.07 0.36 0.06 0.01 -0.30 -0.07 0.00 0.01 -0.19 13 1 0.02 -0.15 -0.30 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 -0.06 -0.28 0.06 -0.02 -0.30 0.08 0.00 -0.01 -0.19 15 1 0.05 -0.28 0.05 -0.01 0.30 -0.07 0.00 0.01 0.19 16 1 -0.02 -0.14 -0.30 -0.01 0.00 0.20 -0.04 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8082 3307.1879 3308.9088 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8060 6.9700 6.9364 IR Inten -- 0.0001 27.3936 31.0122 Raman Activ -- 27.0154 77.6573 2.1384 Depolar (P) -- 0.7496 0.7001 0.7500 Depolar (U) -- 0.8569 0.8236 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.26 0.15 0.03 -0.16 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 0.01 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 0.01 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 -0.02 0.34 11 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 -0.03 -0.16 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 0.02 -0.36 13 1 0.05 0.26 -0.16 0.03 0.15 -0.09 -0.03 -0.16 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.05 0.00 -0.02 -0.34 15 1 0.00 -0.02 -0.39 0.00 0.00 0.07 0.00 0.02 0.36 16 1 0.05 -0.26 0.15 -0.03 0.16 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4726 3324.6018 3379.7085 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9315 7.5042 IR Inten -- 30.9875 1.1074 0.0024 Raman Activ -- 0.2791 361.8086 23.3658 Depolar (P) -- 0.7435 0.0785 0.7492 Depolar (U) -- 0.8529 0.1455 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.01 0.03 0.02 0.00 0.03 0.02 0.01 0.03 -0.04 4 6 -0.01 0.03 0.02 0.00 0.03 0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 7 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.01 -0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.00 0.02 -0.36 -0.01 -0.03 0.31 11 1 -0.06 -0.29 -0.18 0.06 0.26 0.16 0.07 0.34 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.02 -0.30 13 1 -0.06 -0.29 0.18 -0.06 -0.26 0.16 -0.07 -0.33 0.19 14 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.01 0.03 0.31 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 16 1 0.06 -0.28 0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8037 3396.7931 3403.6161 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5207 7.5729 7.6028 IR Inten -- 1.5767 12.5878 40.0446 Raman Activ -- 36.0840 92.0200 97.7263 Depolar (P) -- 0.7500 0.7500 0.6046 Depolar (U) -- 0.8571 0.8571 0.7536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.32 0.17 0.06 -0.30 -0.16 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.32 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.02 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.02 0.30 0.00 -0.02 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.31 -0.17 ------------------- - 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 -- 397.92080 479.89156 757.89617 X 1.00000 0.00241 0.00000 Y -0.00241 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21767 0.18049 0.11428 Rotational constants (GHZ): 4.53543 3.76073 2.38125 1 imaginary frequencies ignored. Zero-point vibrational energy 398762.5 (Joules/Mol) 95.30653 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.23 550.60 569.03 636.22 661.17 (Kelvin) 661.63 711.35 1235.74 1245.20 1255.39 1275.49 1412.17 1561.58 1591.11 1610.64 1627.45 1670.26 1672.81 1709.53 1724.37 1753.58 2009.00 2018.78 2039.71 2047.86 2277.46 2301.60 2404.78 2427.21 2427.44 2514.07 4750.70 4752.00 4758.30 4760.78 4773.10 4783.35 4862.64 4868.53 4887.22 4897.04 Zero-point correction= 0.151881 (Hartree/Particle) Thermal correction to Energy= 0.157508 Thermal correction to Enthalpy= 0.158452 Thermal correction to Gibbs Free Energy= 0.123037 Sum of electronic and zero-point Energies= -231.450917 Sum of electronic and thermal Energies= -231.445290 Sum of electronic and thermal Enthalpies= -231.444346 Sum of electronic and thermal Free Energies= -231.479761 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.554 74.538 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.473 Vibrational 97.060 15.592 8.935 Vibration 1 0.620 1.897 2.608 Vibration 2 0.752 1.507 1.029 Vibration 3 0.762 1.480 0.979 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.767 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.255375D-56 -56.592821 -130.309786 Total V=0 0.185043D+14 13.267272 30.549023 Vib (Bot) 0.641594D-69 -69.192740 -159.322171 Vib (Bot) 1 0.130494D+01 0.115590 0.266156 Vib (Bot) 2 0.471572D+00 -0.326452 -0.751683 Vib (Bot) 3 0.452146D+00 -0.344722 -0.793751 Vib (Bot) 4 0.390257D+00 -0.408650 -0.940951 Vib (Bot) 5 0.370269D+00 -0.431483 -0.993526 Vib (Bot) 6 0.369919D+00 -0.431893 -0.994471 Vib (Bot) 7 0.334062D+00 -0.476172 -1.096428 Vib (V=0) 0.464894D+01 0.667354 1.536639 Vib (V=0) 1 0.189745D+01 0.278170 0.640510 Vib (V=0) 2 0.118730D+01 0.074560 0.171681 Vib (V=0) 3 0.117412D+01 0.069712 0.160518 Vib (V=0) 4 0.113427D+01 0.054717 0.125990 Vib (V=0) 5 0.112217D+01 0.050060 0.115267 Vib (V=0) 6 0.112196D+01 0.049979 0.115081 Vib (V=0) 7 0.110133D+01 0.041917 0.096518 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136182D+06 5.134121 11.821751 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063634 0.000057782 -0.000014556 2 6 0.000159022 0.000129426 -0.000073616 3 6 -0.000085427 0.000048358 0.000022042 4 6 -0.000073258 -0.000020068 0.000052145 5 6 0.000082428 -0.000189642 0.000000859 6 6 -0.000081381 -0.000009051 0.000033656 7 1 -0.000015685 0.000060168 0.000025916 8 1 -0.000000586 -0.000094024 0.000035985 9 1 0.000026024 0.000088697 -0.000041299 10 1 0.000043627 0.000055590 0.000030534 11 1 0.000031702 -0.000079321 -0.000012916 12 1 -0.000027174 -0.000028531 -0.000029528 13 1 0.000065778 0.000046251 -0.000040470 14 1 -0.000026952 -0.000026750 -0.000048224 15 1 0.000022514 -0.000000913 0.000051091 16 1 -0.000056999 -0.000037973 0.000008381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189642 RMS 0.000062041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126627 RMS 0.000034343 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 --- -0.07809 0.00294 0.00917 0.01561 0.01655 Eigenvalues --- 0.01700 0.03081 0.03122 0.03766 0.03996 Eigenvalues --- 0.04924 0.05002 0.05489 0.05886 0.06442 Eigenvalues --- 0.06459 0.06622 0.06646 0.06922 0.07545 Eigenvalues --- 0.08530 0.08747 0.10173 0.13078 0.13202 Eigenvalues --- 0.14244 0.16310 0.22113 0.38551 0.38608 Eigenvalues --- 0.38960 0.39087 0.39274 0.39608 0.39765 Eigenvalues --- 0.39801 0.39881 0.40184 0.40262 0.48007 Eigenvalues --- 0.48490 0.577671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.15005 -0.00165 -0.00365 0.15015 -0.00003 R6 R7 R8 R9 R10 1 -0.55493 0.00158 0.00371 0.15006 0.00365 R11 R12 R13 R14 R15 1 0.00165 -0.15014 0.00003 -0.00371 -0.00158 R16 A1 A2 A3 A4 1 0.55502 0.04052 0.04786 0.01230 -0.00042 A5 A6 A7 A8 A9 1 0.01839 -0.01798 0.09538 -0.04003 -0.04854 A10 A11 A12 A13 A14 1 0.00041 0.10253 -0.01242 0.09572 0.10117 A15 A16 A17 A18 A19 1 0.00136 -0.04784 -0.04051 -0.01229 0.00043 A20 A21 A22 A23 A24 1 -0.01840 0.01798 0.04856 0.04005 0.01244 A25 A26 A27 A28 A29 1 -0.09576 -0.00137 -0.10109 -0.09541 -0.10247 A30 D1 D2 D3 D4 1 -0.00042 -0.09801 -0.09435 0.11315 0.11681 D5 D6 D7 D8 D9 1 -0.04831 -0.09672 0.11456 -0.04457 -0.09298 D10 D11 D12 D13 D14 1 0.11830 -0.00058 -0.00510 0.00544 -0.00630 D15 D16 D17 D18 D19 1 -0.01082 -0.00029 0.00447 -0.00005 0.01049 D20 D21 D22 D23 D24 1 0.04827 0.04462 -0.11315 -0.11680 0.09805 D25 D26 D27 D28 D29 1 0.09439 -0.11457 0.09667 -0.11831 0.09293 D30 D31 D32 D33 D34 1 -0.04820 -0.04455 0.00058 -0.00445 0.00631 D35 D36 D37 D38 D39 1 -0.00545 -0.01047 0.00028 0.00507 0.00005 D40 D41 D42 1 0.01080 0.04824 0.04450 Angle between quadratic step and forces= 56.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00689748 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 -0.00001 0.00000 0.00017 0.00017 2.61055 R2 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 R3 2.03009 0.00000 0.00000 -0.00006 -0.00006 2.03003 R4 2.61092 -0.00005 0.00000 -0.00038 -0.00038 2.61055 R5 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R6 4.04197 0.00013 0.00000 0.00202 0.00202 4.04399 R7 2.02950 0.00000 0.00000 -0.00005 -0.00005 2.02944 R8 2.02997 0.00000 0.00000 0.00007 0.00007 2.03003 R9 2.61042 -0.00004 0.00000 0.00013 0.00013 2.61055 R10 2.03008 0.00000 0.00000 -0.00004 -0.00004 2.03003 R11 2.02941 0.00000 0.00000 0.00003 0.00003 2.02944 R12 2.61088 -0.00001 0.00000 -0.00033 -0.00033 2.61055 R13 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03404 R14 2.02998 0.00000 0.00000 0.00005 0.00005 2.03003 R15 2.02950 0.00000 0.00000 -0.00005 -0.00005 2.02944 R16 4.04217 0.00010 0.00000 0.00182 0.00182 4.04399 A1 2.08914 -0.00002 0.00000 -0.00104 -0.00104 2.08810 A2 2.07354 0.00000 0.00000 0.00085 0.00085 2.07439 A3 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A4 2.12328 0.00007 0.00000 0.00052 0.00051 2.12379 A5 2.05028 -0.00004 0.00000 -0.00039 -0.00039 2.04990 A6 2.05033 -0.00004 0.00000 -0.00043 -0.00043 2.04990 A7 1.80518 -0.00001 0.00000 -0.00076 -0.00078 1.80440 A8 2.08719 -0.00001 0.00000 0.00091 0.00091 2.08810 A9 2.07517 -0.00001 0.00000 -0.00079 -0.00079 2.07439 A10 1.76491 0.00004 0.00000 -0.00086 -0.00085 1.76406 A11 1.59401 0.00000 0.00000 0.00112 0.00112 1.59513 A12 2.00152 0.00000 0.00000 0.00014 0.00013 2.00165 A13 1.80399 0.00000 0.00000 0.00044 0.00042 1.80440 A14 1.59649 0.00000 0.00000 -0.00135 -0.00135 1.59514 A15 1.76232 0.00004 0.00000 0.00172 0.00173 1.76406 A16 2.07353 0.00000 0.00000 0.00085 0.00085 2.07439 A17 2.08921 -0.00002 0.00000 -0.00111 -0.00111 2.08810 A18 2.00180 0.00000 0.00000 -0.00014 -0.00014 2.00165 A19 2.12327 0.00007 0.00000 0.00053 0.00052 2.12379 A20 2.05031 -0.00004 0.00000 -0.00042 -0.00041 2.04990 A21 2.05031 -0.00004 0.00000 -0.00042 -0.00041 2.04990 A22 2.07516 0.00000 0.00000 -0.00078 -0.00078 2.07439 A23 2.08713 -0.00001 0.00000 0.00096 0.00097 2.08810 A24 2.00143 0.00000 0.00000 0.00022 0.00022 2.00165 A25 1.80394 0.00000 0.00000 0.00049 0.00047 1.80440 A26 1.76229 0.00004 0.00000 0.00176 0.00177 1.76406 A27 1.59688 -0.00003 0.00000 -0.00174 -0.00174 1.59514 A28 1.80516 -0.00001 0.00000 -0.00074 -0.00076 1.80440 A29 1.59436 -0.00002 0.00000 0.00077 0.00077 1.59513 A30 1.76490 0.00004 0.00000 -0.00085 -0.00084 1.76406 D1 3.07497 0.00000 0.00000 -0.00300 -0.00301 3.07196 D2 0.30579 0.00004 0.00000 -0.00198 -0.00199 0.30380 D3 -0.59744 -0.00002 0.00000 -0.00353 -0.00353 -0.60097 D4 2.91656 0.00002 0.00000 -0.00252 -0.00251 2.91405 D5 -1.12493 0.00002 0.00000 -0.00525 -0.00525 -1.13018 D6 -3.06789 -0.00002 0.00000 -0.00408 -0.00408 -3.07196 D7 0.60561 0.00001 0.00000 -0.00464 -0.00464 0.60097 D8 1.64424 -0.00002 0.00000 -0.00626 -0.00626 1.63798 D9 -0.29872 -0.00006 0.00000 -0.00509 -0.00509 -0.30380 D10 -2.90840 -0.00003 0.00000 -0.00564 -0.00565 -2.91405 D11 -0.01093 0.00003 0.00000 0.01093 0.01093 0.00000 D12 2.08519 0.00003 0.00000 0.01150 0.01150 2.09669 D13 -2.18195 0.00003 0.00000 0.01125 0.01125 -2.17069 D14 2.15943 0.00003 0.00000 0.01126 0.01126 2.17069 D15 -2.02763 0.00003 0.00000 0.01183 0.01183 -2.01580 D16 -0.01158 0.00003 0.00000 0.01158 0.01158 0.00000 D17 -2.10824 0.00004 0.00000 0.01155 0.01155 -2.09669 D18 -0.01212 0.00004 0.00000 0.01212 0.01212 0.00000 D19 2.00392 0.00004 0.00000 0.01188 0.01188 2.01580 D20 1.13521 -0.00005 0.00000 -0.00503 -0.00503 1.13018 D21 -1.63396 -0.00001 0.00000 -0.00402 -0.00402 -1.63798 D22 -0.59701 -0.00004 0.00000 -0.00396 -0.00396 -0.60097 D23 2.91700 0.00000 0.00000 -0.00295 -0.00295 2.91405 D24 3.07507 0.00000 0.00000 -0.00310 -0.00311 3.07196 D25 0.30589 0.00004 0.00000 -0.00209 -0.00209 0.30380 D26 0.60605 -0.00001 0.00000 -0.00508 -0.00508 0.60097 D27 -3.06779 -0.00002 0.00000 -0.00418 -0.00417 -3.07196 D28 -2.90796 -0.00005 0.00000 -0.00609 -0.00609 -2.91405 D29 -0.29862 -0.00006 0.00000 -0.00519 -0.00519 -0.30380 D30 1.13522 -0.00005 0.00000 -0.00503 -0.00504 1.13018 D31 -1.63396 -0.00001 0.00000 -0.00402 -0.00402 -1.63798 D32 -0.01093 0.00003 0.00000 0.01093 0.01093 0.00000 D33 -2.10834 0.00004 0.00000 0.01164 0.01164 -2.09669 D34 2.15936 0.00003 0.00000 0.01134 0.01134 2.17069 D35 -2.18184 0.00003 0.00000 0.01115 0.01115 -2.17070 D36 2.00394 0.00004 0.00000 0.01186 0.01186 2.01580 D37 -0.01156 0.00003 0.00000 0.01155 0.01155 0.00000 D38 2.08530 0.00003 0.00000 0.01139 0.01139 2.09669 D39 -0.01210 0.00004 0.00000 0.01210 0.01210 0.00000 D40 -2.02760 0.00003 0.00000 0.01180 0.01180 -2.01580 D41 -1.12489 0.00002 0.00000 -0.00529 -0.00528 -1.13018 D42 1.64429 -0.00002 0.00000 -0.00630 -0.00630 1.63798 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sat Feb 12 12:20:51 2011.