Entering Gaussian System, Link 0=g03 Initial command: /usr/local/gaussian03/g03/l1.exe /scratch/Gau-9365.inp -scrdir=/scratch/ Entering Link 1 = /usr/local/gaussian03/g03/l1.exe PID= 9366. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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. 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Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.03, 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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 30-Aug-2004 ********************************************* %chk=Houk5cTS.chk %mem=256MB ---------------------------------------------- # b3lyp/6-31+g(d,p) guess=read opt=(ts,readfc) ---------------------------------------------- 1/5=1,10=3,14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Houk 5c TS ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 4 D4 0 C 7 B7 2 A6 1 D5 0 C 3 B8 2 A7 1 D6 0 C 5 B9 4 A8 1 D7 0 C 10 B10 5 A9 4 D8 0 C 6 B11 5 A10 4 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 8 B16 7 A15 2 D14 0 H 7 B17 2 A16 1 D15 0 H 7 B18 2 A17 1 D16 0 H 3 B19 2 A18 1 D17 0 H 9 B20 3 A19 2 D18 0 H 9 B21 3 A20 2 D19 0 H 8 B22 7 A21 2 D20 0 H 11 B23 10 A22 5 D21 0 H 11 B24 10 A23 5 D22 0 H 10 B25 5 A24 4 D23 0 H 10 B26 5 A25 4 D24 0 H 12 B27 6 A26 5 D25 0 H 12 B28 6 A27 5 D26 0 H 6 B29 5 A28 4 D27 0 Variables: B1 1.4059 B2 1.4085 B4 1.4059 B6 1.5162 B7 1.5454 B8 1.5314 B9 1.5161 B10 1.5454 B11 1.5314 B12 1.0889 B13 1.09 B14 1.0889 B15 1.09 B16 1.0963 B17 1.1059 B18 1.0963 B19 1.0891 B20 1.098 B21 1.0964 B22 1.0953 B23 1.0963 B24 1.0953 B25 1.1059 B26 1.0963 B27 1.098 B28 1.0964 B29 1.0891 A1 122.2 A2 103.2049 A3 103.1813 A4 104.0395 A5 124.984 A6 103.2942 A7 109.8288 A8 124.9965 A9 103.2922 A10 109.8284 A11 117.8596 A12 118.459 A13 117.86 A14 118.4643 A15 109.1674 A16 110.5056 A17 113.289 A18 120.0971 A19 111.5479 A20 111.9922 A21 112.92 A22 109.1687 A23 112.9194 A24 110.5025 A25 113.2906 A26 111.5554 A27 111.9863 A28 120.1026 D1 -64.839 D2 53.5563 D3 62.9944 D4 91.4161 D5 173.446 D6 176.9535 D7 91.3673 D8 173.4228 D9 176.9903 D10 40.7478 D11 -177.5482 D12 40.6938 D13 -177.5785 D14 -90.6068 D15 -67.9973 D16 51.1424 D17 -40.7957 D18 -119.9765 D19 121.1727 D20 150.3046 D21 -90.6059 D22 150.306 D23 -68.0195 D24 51.1191 D25 -119.9989 D26 121.1498 D27 -40.739 B3 2. B5 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No redundant coordinates on chk file, so ReadFC converted to ReadCartesianFC. Cartesian force constants read from checkpoint file: Houk5cTS.chk ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4059 D2E/DX2 = 0.4654 ! ! R2 R(1,4) 2.0 D2E/DX2 = 0.02 ! ! R3 R(1,13) 1.0889 D2E/DX2 = 0.3528 ! ! R4 R(1,14) 1.09 D2E/DX2 = 0.3882 ! ! R5 R(1,15) 2.3937 D2E/DX2 = 0.0728 ! ! R6 R(1,16) 2.4804 D2E/DX2 = 0.1449 ! ! R7 R(2,3) 1.4085 D2E/DX2 = 0.3807 ! ! R8 R(2,7) 1.5162 D2E/DX2 = 0.2377 ! ! R9 R(3,6) 2.0 D2E/DX2 = 0.1546 ! ! R10 R(3,9) 1.5314 D2E/DX2 = 0.2355 ! ! R11 R(3,20) 1.0891 D2E/DX2 = 0.3454 ! ! R12 R(3,30) 2.3515 D2E/DX2 = 0.062 ! ! R13 R(4,5) 1.4059 D2E/DX2 = 0.4654 ! ! R14 R(4,13) 2.3933 D2E/DX2 = 0.0728 ! ! R15 R(4,14) 2.4808 D2E/DX2 = 0.1449 ! ! R16 R(4,15) 1.0889 D2E/DX2 = 0.3529 ! ! R17 R(4,16) 1.09 D2E/DX2 = 0.3882 ! ! R18 R(5,6) 1.4085 D2E/DX2 = 0.3807 ! ! R19 R(5,10) 1.5161 D2E/DX2 = 0.2377 ! ! R20 R(6,12) 1.5314 D2E/DX2 = 0.2355 ! ! R21 R(6,20) 2.3511 D2E/DX2 = 0.0621 ! ! R22 R(6,30) 1.0891 D2E/DX2 = 0.3454 ! ! R23 R(7,8) 1.5454 D2E/DX2 = 0.2293 ! ! R24 R(7,18) 1.1059 D2E/DX2 = 0.3102 ! ! R25 R(7,19) 1.0963 D2E/DX2 = 0.3347 ! ! R26 R(8,9) 1.5548 D2E/DX2 = 0.2246 ! ! R27 R(8,17) 1.0963 D2E/DX2 = 0.3339 ! ! R28 R(8,23) 1.0953 D2E/DX2 = 0.3376 ! ! R29 R(9,21) 1.098 D2E/DX2 = 0.3288 ! ! R30 R(9,22) 1.0964 D2E/DX2 = 0.3334 ! ! R31 R(10,11) 1.5454 D2E/DX2 = 0.2293 ! ! R32 R(10,26) 1.1059 D2E/DX2 = 0.3102 ! ! R33 R(10,27) 1.0963 D2E/DX2 = 0.3347 ! ! R34 R(11,12) 1.5549 D2E/DX2 = 0.2245 ! ! R35 R(11,24) 1.0963 D2E/DX2 = 0.3339 ! ! R36 R(11,25) 1.0953 D2E/DX2 = 0.3376 ! ! R37 R(12,28) 1.098 D2E/DX2 = 0.3288 ! ! R38 R(12,29) 1.0964 D2E/DX2 = 0.3334 ! ! A1 A(2,1,13) 117.8596 D2E/DX2 = 0.1036 ! ! A2 A(2,1,14) 118.459 D2E/DX2 = 0.1316 ! ! A3 A(13,1,14) 112.788 D2E/DX2 = 0.07 ! ! A4 A(1,2,3) 122.2 D2E/DX2 = 0.138 ! ! A5 A(1,2,7) 124.984 D2E/DX2 = 0.106 ! ! A6 A(3,2,7) 109.2132 D2E/DX2 = 0.0784 ! ! A7 A(2,3,9) 109.8288 D2E/DX2 = 0.0799 ! ! A8 A(2,3,20) 120.0971 D2E/DX2 = 0.0503 ! ! A9 A(9,3,20) 118.2572 D2E/DX2 = 0.0553 ! ! A10 A(5,4,15) 117.86 D2E/DX2 = 0.1036 ! ! A11 A(5,4,16) 118.4643 D2E/DX2 = 0.1315 ! ! A12 A(15,4,16) 112.7958 D2E/DX2 = 0.07 ! ! A13 A(4,5,6) 122.1899 D2E/DX2 = 0.1379 ! ! A14 A(4,5,10) 124.9965 D2E/DX2 = 0.106 ! ! A15 A(6,5,10) 109.2171 D2E/DX2 = 0.0784 ! ! A16 A(5,6,12) 109.8284 D2E/DX2 = 0.0799 ! ! A17 A(5,6,30) 120.1026 D2E/DX2 = 0.0503 ! ! A18 A(12,6,30) 118.2647 D2E/DX2 = 0.0553 ! ! A19 A(2,7,8) 103.2942 D2E/DX2 = 0.0726 ! ! A20 A(2,7,18) 110.5056 D2E/DX2 = 0.0283 ! ! A21 A(2,7,19) 113.289 D2E/DX2 = 0.0342 ! ! A22 A(8,7,18) 110.805 D2E/DX2 = 0.0362 ! ! A23 A(8,7,19) 112.7551 D2E/DX2 = 0.0422 ! ! A24 A(18,7,19) 106.2858 D2E/DX2 = 0.0205 ! ! A25 A(7,8,9) 105.3639 D2E/DX2 = 0.0756 ! ! A26 A(7,8,17) 109.1674 D2E/DX2 = 0.0302 ! ! A27 A(7,8,23) 112.92 D2E/DX2 = 0.0344 ! ! A28 A(9,8,17) 109.3813 D2E/DX2 = 0.0293 ! ! A29 A(9,8,23) 112.7954 D2E/DX2 = 0.0351 ! ! A30 A(17,8,23) 107.1629 D2E/DX2 = 0.0172 ! ! A31 A(3,9,8) 104.3344 D2E/DX2 = 0.0748 ! ! A32 A(3,9,21) 111.5479 D2E/DX2 = 0.0325 ! ! A33 A(3,9,22) 111.9922 D2E/DX2 = 0.0324 ! ! A34 A(8,9,21) 111.3009 D2E/DX2 = 0.0371 ! ! A35 A(8,9,22) 111.6174 D2E/DX2 = 0.0388 ! ! A36 A(21,9,22) 106.1773 D2E/DX2 = 0.0207 ! ! A37 A(5,10,11) 103.2922 D2E/DX2 = 0.0726 ! ! A38 A(5,10,26) 110.5025 D2E/DX2 = 0.0282 ! ! A39 A(5,10,27) 113.2906 D2E/DX2 = 0.0342 ! ! A40 A(11,10,26) 110.8081 D2E/DX2 = 0.0362 ! ! A41 A(11,10,27) 112.7556 D2E/DX2 = 0.0422 ! ! A42 A(26,10,27) 106.2858 D2E/DX2 = 0.0205 ! ! A43 A(10,11,12) 105.366 D2E/DX2 = 0.0756 ! ! A44 A(10,11,24) 109.1687 D2E/DX2 = 0.0302 ! ! A45 A(10,11,25) 112.9194 D2E/DX2 = 0.0344 ! ! A46 A(12,11,24) 109.3758 D2E/DX2 = 0.0293 ! ! A47 A(12,11,25) 112.7986 D2E/DX2 = 0.0351 ! ! A48 A(24,11,25) 107.1621 D2E/DX2 = 0.0172 ! ! A49 A(6,12,11) 104.3296 D2E/DX2 = 0.0748 ! ! A50 A(6,12,28) 111.5554 D2E/DX2 = 0.0325 ! ! A51 A(6,12,29) 111.9863 D2E/DX2 = 0.0324 ! ! A52 A(11,12,28) 111.3046 D2E/DX2 = 0.037 ! ! A53 A(11,12,29) 111.6175 D2E/DX2 = 0.0388 ! ! A54 A(28,12,29) 106.1768 D2E/DX2 = 0.0207 ! ! D1 D(13,1,2,3) 40.7478 D2E/DX2 = 0.0326 ! ! D2 D(13,1,2,7) -162.9971 D2E/DX2 = 0.0404 ! ! D3 D(14,1,2,3) -177.5482 D2E/DX2 = 0.0759 ! ! D4 D(14,1,2,7) -21.2931 D2E/DX2 = 0.0547 ! ! D5 D(1,2,3,9) 176.9535 D2E/DX2 = 0.0168 ! ! D6 D(1,2,3,20) -40.7957 D2E/DX2 = 0.0177 ! ! D7 D(7,2,3,9) 17.4022 D2E/DX2 = 0.0114 ! ! D8 D(7,2,3,20) 159.653 D2E/DX2 = 0.0177 ! ! D9 D(1,2,7,8) 173.446 D2E/DX2 = 0.0246 ! ! D10 D(1,2,7,18) -67.9973 D2E/DX2 = 0.0208 ! ! D11 D(1,2,7,19) 51.1424 D2E/DX2 = 0.0216 ! ! D12 D(3,2,7,8) -27.7052 D2E/DX2 = 0.0118 ! ! D13 D(3,2,7,18) 90.8515 D2E/DX2 = 0.0215 ! ! D14 D(3,2,7,19) -150.0088 D2E/DX2 = 0.0193 ! ! D15 D(2,3,9,8) 0.2896 D2E/DX2 = 0.0101 ! ! D16 D(2,3,9,21) -119.9765 D2E/DX2 = 0.0209 ! ! D17 D(2,3,9,22) 121.1727 D2E/DX2 = 0.0215 ! ! D18 D(20,3,9,8) -142.7455 D2E/DX2 = 0.0153 ! ! D19 D(20,3,9,21) 96.9884 D2E/DX2 = 0.0196 ! ! D20 D(20,3,9,22) -21.8624 D2E/DX2 = 0.0187 ! ! D21 D(15,4,5,6) 40.6938 D2E/DX2 = 0.0326 ! ! D22 D(15,4,5,10) -163.0302 D2E/DX2 = 0.0404 ! ! D23 D(16,4,5,6) -177.5785 D2E/DX2 = 0.0759 ! ! D24 D(16,4,5,10) -21.3025 D2E/DX2 = 0.0547 ! ! D25 D(4,5,6,12) 176.9903 D2E/DX2 = 0.0168 ! ! D26 D(4,5,6,30) -40.739 D2E/DX2 = 0.0177 ! ! D27 D(10,5,6,12) 17.4185 D2E/DX2 = 0.0114 ! ! D28 D(10,5,6,30) 159.6892 D2E/DX2 = 0.0177 ! ! D29 D(4,5,10,11) 173.4228 D2E/DX2 = 0.0246 ! ! D30 D(4,5,10,26) -68.0195 D2E/DX2 = 0.0208 ! ! D31 D(4,5,10,27) 51.1191 D2E/DX2 = 0.0216 ! ! D32 D(6,5,10,11) -27.713 D2E/DX2 = 0.0118 ! ! D33 D(6,5,10,26) 90.8447 D2E/DX2 = 0.0215 ! ! D34 D(6,5,10,27) -150.0167 D2E/DX2 = 0.0193 ! ! D35 D(5,6,12,11) 0.2727 D2E/DX2 = 0.0101 ! ! D36 D(5,6,12,28) -119.9989 D2E/DX2 = 0.0209 ! ! D37 D(5,6,12,29) 121.1498 D2E/DX2 = 0.0215 ! ! D38 D(30,6,12,11) -142.7811 D2E/DX2 = 0.0152 ! ! D39 D(30,6,12,28) 96.9473 D2E/DX2 = 0.0195 ! ! D40 D(30,6,12,29) -21.904 D2E/DX2 = 0.0187 ! ! D41 D(2,7,8,9) 26.7713 D2E/DX2 = 0.01 ! ! D42 D(2,7,8,17) -90.6068 D2E/DX2 = 0.0172 ! ! D43 D(2,7,8,23) 150.3046 D2E/DX2 = 0.0161 ! ! D44 D(18,7,8,9) -91.5771 D2E/DX2 = 0.0161 ! ! D45 D(18,7,8,17) 151.0448 D2E/DX2 = 0.0172 ! ! D46 D(18,7,8,23) 31.9562 D2E/DX2 = 0.0155 ! ! D47 D(19,7,8,9) 149.4312 D2E/DX2 = 0.0152 ! ! D48 D(19,7,8,17) 32.0531 D2E/DX2 = 0.0158 ! ! D49 D(19,7,8,23) -87.0355 D2E/DX2 = 0.0151 ! ! D50 D(7,8,9,3) -17.1579 D2E/DX2 = 0.0094 ! ! D51 D(7,8,9,21) 103.2738 D2E/DX2 = 0.0165 ! ! D52 D(7,8,9,22) -138.2904 D2E/DX2 = 0.0152 ! ! D53 D(17,8,9,3) 100.0753 D2E/DX2 = 0.0169 ! ! D54 D(17,8,9,21) -139.4931 D2E/DX2 = 0.0174 ! ! D55 D(17,8,9,22) -21.0573 D2E/DX2 = 0.016 ! ! D56 D(23,8,9,3) -140.7703 D2E/DX2 = 0.0155 ! ! D57 D(23,8,9,21) -20.3387 D2E/DX2 = 0.0153 ! ! D58 D(23,8,9,22) 98.0971 D2E/DX2 = 0.0155 ! ! D59 D(5,10,11,12) 26.7675 D2E/DX2 = 0.01 ! ! D60 D(5,10,11,24) -90.6059 D2E/DX2 = 0.0172 ! ! D61 D(5,10,11,25) 150.306 D2E/DX2 = 0.0161 ! ! D62 D(26,10,11,12) -91.5776 D2E/DX2 = 0.0161 ! ! D63 D(26,10,11,24) 151.049 D2E/DX2 = 0.0172 ! ! D64 D(26,10,11,25) 31.9609 D2E/DX2 = 0.0155 ! ! D65 D(27,10,11,12) 149.4284 D2E/DX2 = 0.0152 ! ! D66 D(27,10,11,24) 32.0549 D2E/DX2 = 0.0158 ! ! D67 D(27,10,11,25) -87.0332 D2E/DX2 = 0.0151 ! ! D68 D(10,11,12,6) -17.1455 D2E/DX2 = 0.0094 ! ! D69 D(10,11,12,28) 103.2943 D2E/DX2 = 0.0165 ! ! D70 D(10,11,12,29) -138.268 D2E/DX2 = 0.0152 ! ! D71 D(24,11,12,6) 100.0877 D2E/DX2 = 0.0169 ! ! D72 D(24,11,12,28) -139.4726 D2E/DX2 = 0.0174 ! ! D73 D(24,11,12,29) -21.0349 D2E/DX2 = 0.016 ! ! D74 D(25,11,12,6) -140.7606 D2E/DX2 = 0.0155 ! ! D75 D(25,11,12,28) -20.3209 D2E/DX2 = 0.0153 ! ! D76 D(25,11,12,29) 98.1168 D2E/DX2 = 0.0155 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 178 maximum allowed number of steps= 180. 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.405900 3 6 0 1.191863 0.000000 2.156456 4 6 0 0.827843 1.762370 -0.456868 5 6 0 2.036202 1.744821 0.261545 6 6 0 2.071899 1.728696 1.669479 7 6 0 -1.137082 0.500207 2.275210 8 6 0 -0.688562 0.115361 3.703140 9 6 0 0.864854 0.076563 3.650574 10 6 0 3.360755 1.240778 -0.277027 11 6 0 4.361561 1.605743 0.842547 12 6 0 3.522586 1.636265 2.151297 13 1 0 0.729325 -0.628378 -0.508850 14 1 0 -0.957405 0.040994 -0.519417 15 1 0 0.022348 2.392212 -0.082463 16 1 0 0.870323 1.733801 -1.545665 17 1 0 -1.069546 -0.884244 3.942961 18 1 0 -1.244564 1.596691 2.179369 19 1 0 -2.109448 0.071297 2.006112 20 1 0 2.034129 -0.615641 1.843866 21 1 0 1.302084 0.970923 4.113774 22 1 0 1.266416 -0.780999 4.203231 23 1 0 -1.070311 0.799069 4.468968 24 1 0 4.769834 2.604579 0.648864 25 1 0 5.209830 0.915073 0.898199 26 1 0 3.325116 0.146177 -0.430627 27 1 0 3.629710 1.678528 -1.245486 28 1 0 3.690746 0.734066 2.754093 29 1 0 3.798434 2.484987 2.788221 30 1 0 1.376905 2.342671 2.240581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405900 0.000000 3 C 2.463908 1.408500 0.000000 4 C 2.000000 2.694657 3.172999 0.000000 5 C 2.694239 2.915487 2.710719 1.405900 0.000000 6 C 3.173061 2.711204 2.000000 2.463769 1.408479 7 C 2.592247 1.516200 2.385015 3.594195 3.958995 8 C 3.768378 2.400987 2.437527 4.724171 4.682313 9 C 3.752403 2.406740 1.531400 4.440090 3.954828 10 C 3.593180 3.958086 3.487902 2.592304 1.516100 11 C 4.723506 4.681772 3.788371 3.768312 2.400876 12 C 4.440051 3.954946 2.847747 3.752342 2.406717 13 H 1.088900 2.143139 2.777167 2.393341 2.816648 14 H 1.090000 2.150617 3.432395 2.480758 3.531941 15 H 2.393737 2.817517 3.478965 1.088900 2.143143 16 H 2.480445 3.532034 4.100629 1.090000 2.150675 17 H 4.180043 2.891798 3.014541 5.473860 5.487301 18 H 2.974561 2.167168 2.913095 3.357390 3.803079 19 H 2.911931 2.194336 3.305502 4.189711 4.799022 20 H 2.813634 2.169910 1.089100 3.521851 2.841747 21 H 4.422810 3.157641 2.187677 4.662838 3.997188 22 H 4.458802 3.168411 2.191986 5.327062 4.744389 23 H 4.664307 3.341626 3.332215 5.366079 5.314817 24 H 5.473223 5.487098 4.675312 4.179862 2.891703 25 H 5.365300 5.313892 4.308669 4.664325 3.341516 26 H 3.356070 3.801394 3.356358 2.974750 2.167041 27 H 4.188494 4.798135 4.509297 2.911942 2.194266 28 H 4.663205 3.997259 2.672160 4.423109 3.157838 29 H 5.327048 4.744899 3.656296 4.458384 3.168186 30 H 3.521956 2.842651 2.351472 2.813263 2.169950 6 7 8 9 10 6 C 0.000000 7 C 3.489076 0.000000 8 C 3.789297 1.545400 0.000000 9 C 2.848024 2.465533 1.554790 0.000000 10 C 2.384974 5.224260 5.788373 4.796975 0.000000 11 C 2.437516 5.788766 5.992326 4.738182 1.545400 12 C 1.531400 4.797759 4.738685 3.426958 2.465636 13 H 3.478997 3.536689 4.506042 4.220915 3.236032 14 H 4.100767 2.837799 4.231761 4.550904 4.488289 15 H 2.776726 3.237681 4.474397 4.472987 3.536752 16 H 3.432340 4.488933 5.709591 5.454115 2.838091 17 H 4.675987 2.168562 1.096300 2.179574 6.477004 18 H 3.358026 1.105900 2.196669 2.987454 5.231588 19 H 4.510428 1.096300 2.213767 3.398641 6.041815 20 H 2.351118 3.389359 3.377027 2.260652 3.115191 21 H 2.672342 3.090538 2.205284 1.098000 4.856962 22 H 3.656128 3.336998 2.208051 1.096400 5.342897 23 H 4.309853 2.215029 1.095300 2.221857 6.507990 24 H 3.014577 6.478043 6.731931 5.536244 2.168579 25 H 3.332186 6.507808 6.580141 5.211284 2.215022 26 H 2.912965 5.230498 5.761822 4.765915 1.105900 27 H 3.305497 6.042023 6.751286 5.846548 1.096300 28 H 2.187771 4.857153 4.523475 3.036717 3.090848 29 H 2.191913 5.344329 5.156097 3.892306 3.336970 30 H 1.089100 3.117050 3.371371 2.717632 3.389421 11 12 13 14 15 11 C 0.000000 12 C 1.554875 0.000000 13 H 4.473333 4.472952 0.000000 14 H 5.709185 5.454166 1.814726 0.000000 15 H 4.505879 4.220522 3.131388 2.584390 0.000000 16 H 4.231867 4.550994 2.583555 2.694322 1.814808 17 H 6.731235 5.536308 4.808329 4.558669 5.303907 18 H 5.763316 4.767397 4.009201 3.128274 2.711789 19 H 6.751472 5.847223 3.856581 2.776044 3.780654 20 H 3.369588 2.716818 2.690343 3.868534 4.099412 21 H 4.523750 3.037207 4.924883 5.237988 4.611527 22 H 5.154673 3.891517 4.745047 5.284360 5.475777 23 H 6.580797 5.212217 5.482242 5.046922 4.944445 24 H 1.096300 2.179579 5.302643 6.382642 4.808176 25 H 1.095300 2.221973 4.943374 6.388148 5.482117 26 H 2.196708 2.987590 2.710016 4.284733 4.009260 27 H 2.213772 3.398735 3.778449 4.924461 3.856816 28 H 2.205407 1.098000 4.612273 5.727262 4.924696 29 H 2.208128 1.096400 5.475687 6.287414 4.744286 30 H 3.377237 2.260736 4.099495 4.285360 2.689574 16 17 18 19 20 16 H 0.000000 17 H 6.382967 0.000000 18 H 4.285724 3.048922 0.000000 19 H 4.925249 2.397048 1.762064 0.000000 20 H 4.285235 3.756480 3.969484 4.203265 0.000000 21 H 5.726923 3.015867 3.258669 4.109759 2.864535 22 H 6.287362 2.352683 4.006800 4.117062 2.486631 23 H 6.388709 1.763584 2.430809 2.770401 4.304662 24 H 4.558552 7.557864 6.287389 7.455478 4.391119 25 H 5.047188 7.206849 6.615527 7.450588 3.649993 26 H 3.128877 6.285149 5.458759 5.956324 2.724029 27 H 2.776217 7.454582 5.957757 6.789257 4.165715 28 H 5.238528 5.166499 5.042986 5.885660 2.322628 29 H 5.284003 6.031780 5.156703 6.429671 3.690322 30 H 3.868205 4.392744 2.726230 4.167586 3.056294 21 22 23 24 25 21 H 0.000000 22 H 1.754567 0.000000 23 H 2.404986 2.833288 0.000000 24 H 5.167177 6.030721 7.208353 0.000000 25 H 5.060980 5.417602 7.225235 1.763575 0.000000 26 H 5.042266 5.154663 6.614536 3.048976 2.430869 27 H 5.885593 6.428293 7.451083 2.397085 2.770384 28 H 2.758720 3.205121 5.060898 3.015831 2.405145 29 H 3.206437 4.368070 5.419585 2.352609 2.833524 30 H 2.322959 3.690734 3.652025 3.756877 4.304804 26 27 28 29 30 26 H 0.000000 27 H 1.762065 0.000000 28 H 3.259101 4.110032 0.000000 29 H 4.006875 4.116994 1.754562 0.000000 30 H 3.969315 4.203436 2.864465 2.486758 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717209 1.950763 -0.696355 2 6 0 -1.377098 0.728727 -0.477887 3 6 0 -0.740782 -0.512903 -0.671100 4 6 0 0.717527 1.950726 0.697034 5 6 0 1.377299 0.728761 0.477813 6 6 0 0.741182 -0.512802 0.671950 7 6 0 -2.576836 0.538691 0.429515 8 6 0 -2.991563 -0.926877 0.168036 9 6 0 -1.690137 -1.649428 -0.280945 10 6 0 2.576136 0.538605 -0.430586 11 6 0 2.991280 -0.926820 -0.168964 12 6 0 1.690334 -1.649431 0.281602 13 1 0 -0.063688 2.028185 -1.563892 14 1 0 -1.255128 2.875853 -0.489107 15 1 0 0.064375 2.027832 1.564876 16 1 0 1.255163 2.875933 0.489571 17 1 0 -3.722811 -0.953854 -0.648311 18 1 0 -2.288997 0.682670 1.487548 19 1 0 -3.386940 1.250365 0.231717 20 1 0 -0.081844 -0.661821 -1.525361 21 1 0 -1.274080 -2.262060 0.529722 22 1 0 -1.876121 -2.334224 -1.116742 23 1 0 -3.460647 -1.399124 1.037878 24 1 0 3.723275 -0.953444 0.646724 25 1 0 3.459636 -1.399306 -1.039069 26 1 0 2.287235 0.682213 -1.488380 27 1 0 3.386338 1.250451 -0.233808 28 1 0 1.273702 -2.262728 -0.528269 29 1 0 1.877170 -2.333599 1.117724 30 1 0 0.082558 -0.661407 1.526508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5996037 0.7556965 0.5786771 Standard basis: 6-31+G(d,p) (6D, 7F) There are 318 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 318 basis functions, 510 primitive gaussians, 318 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 729.4065945681 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 318 RedAO= T NBF= 318 NBsUse= 318 1.00D-06 NBFU= 318 Initial guess read from the checkpoint file: Houk5cTS.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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -468.067615594 A.U. after 12 cycles Convg = 0.7865D-08 -V/T = 2.0100 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19043 -10.19041 -10.19019 -10.19017 -10.18356 Alpha occ. eigenvalues -- -10.18354 -10.18342 -10.18340 -10.18245 -10.18242 Alpha occ. eigenvalues -- -10.17704 -10.17702 -0.85377 -0.83018 -0.76175 Alpha occ. eigenvalues -- -0.72579 -0.71833 -0.69276 -0.66142 -0.62472 Alpha occ. eigenvalues -- -0.57481 -0.56837 -0.52562 -0.51563 -0.47883 Alpha occ. eigenvalues -- -0.47142 -0.46649 -0.45622 -0.42865 -0.41883 Alpha occ. eigenvalues -- -0.39627 -0.39242 -0.36976 -0.36594 -0.36313 Alpha occ. eigenvalues -- -0.34815 -0.34461 -0.33840 -0.33730 -0.33179 Alpha occ. eigenvalues -- -0.32847 -0.32456 -0.30737 -0.24965 -0.19263 Alpha virt. eigenvalues -- -0.01604 0.00187 0.00998 0.01404 0.01852 Alpha virt. eigenvalues -- 0.02768 0.02952 0.04149 0.04206 0.04547 Alpha virt. eigenvalues -- 0.04564 0.05709 0.06042 0.06623 0.07201 Alpha virt. eigenvalues -- 0.07414 0.08343 0.09139 0.09288 0.09839 Alpha virt. eigenvalues -- 0.10956 0.11502 0.11637 0.11747 0.12699 Alpha virt. eigenvalues -- 0.12983 0.13067 0.13867 0.14430 0.14851 Alpha virt. eigenvalues -- 0.15018 0.16158 0.16602 0.16841 0.17888 Alpha virt. eigenvalues -- 0.18410 0.18494 0.18878 0.18964 0.19786 Alpha virt. eigenvalues -- 0.20210 0.20691 0.20951 0.21175 0.21251 Alpha virt. eigenvalues -- 0.21411 0.22218 0.22350 0.23120 0.23181 Alpha virt. eigenvalues -- 0.23824 0.23945 0.24700 0.25003 0.25377 Alpha virt. eigenvalues -- 0.26146 0.27186 0.27690 0.28928 0.29010 Alpha virt. eigenvalues -- 0.30486 0.31808 0.32380 0.33233 0.33439 Alpha virt. eigenvalues -- 0.33948 0.35033 0.35660 0.36193 0.37125 Alpha virt. eigenvalues -- 0.37571 0.38110 0.40024 0.40696 0.41440 Alpha virt. eigenvalues -- 0.42850 0.43194 0.43230 0.44073 0.45499 Alpha virt. eigenvalues -- 0.47112 0.63254 0.64184 0.65207 0.67185 Alpha virt. eigenvalues -- 0.67587 0.67802 0.68944 0.70068 0.70750 Alpha virt. eigenvalues -- 0.71716 0.72299 0.73039 0.73893 0.74884 Alpha virt. eigenvalues -- 0.75620 0.76855 0.78337 0.78734 0.79217 Alpha virt. eigenvalues -- 0.81243 0.81794 0.82355 0.82556 0.84034 Alpha virt. eigenvalues -- 0.84688 0.85784 0.88287 0.89666 0.90510 Alpha virt. eigenvalues -- 0.90703 0.92253 0.93885 0.94233 0.96310 Alpha virt. eigenvalues -- 0.96753 0.97580 0.99430 1.00422 1.01090 Alpha virt. eigenvalues -- 1.05972 1.07186 1.08477 1.10379 1.10743 Alpha virt. eigenvalues -- 1.12015 1.12179 1.13100 1.13694 1.14841 Alpha virt. eigenvalues -- 1.16037 1.18525 1.19319 1.21176 1.21486 Alpha virt. eigenvalues -- 1.25523 1.26201 1.28450 1.29346 1.32061 Alpha virt. eigenvalues -- 1.37020 1.38135 1.42086 1.46571 1.47781 Alpha virt. eigenvalues -- 1.48899 1.52608 1.57677 1.61060 1.62001 Alpha virt. eigenvalues -- 1.63558 1.64969 1.66404 1.67938 1.68818 Alpha virt. eigenvalues -- 1.70298 1.73925 1.75700 1.80316 1.80836 Alpha virt. eigenvalues -- 1.82015 1.82230 1.83698 1.83806 1.86252 Alpha virt. eigenvalues -- 1.86290 1.90205 1.90709 1.91183 1.96202 Alpha virt. eigenvalues -- 1.96801 1.96901 2.02175 2.03324 2.04558 Alpha virt. eigenvalues -- 2.06292 2.06813 2.07463 2.08294 2.11047 Alpha virt. eigenvalues -- 2.11481 2.12151 2.15107 2.16240 2.18624 Alpha virt. eigenvalues -- 2.19137 2.22076 2.23552 2.24168 2.25063 Alpha virt. eigenvalues -- 2.26673 2.26980 2.28766 2.32029 2.32835 Alpha virt. eigenvalues -- 2.35266 2.35987 2.36542 2.40913 2.43246 Alpha virt. eigenvalues -- 2.45780 2.46032 2.47283 2.47652 2.49066 Alpha virt. eigenvalues -- 2.49910 2.50439 2.50989 2.51287 2.53853 Alpha virt. eigenvalues -- 2.54376 2.55133 2.55369 2.57889 2.58072 Alpha virt. eigenvalues -- 2.59568 2.61938 2.62704 2.63085 2.66229 Alpha virt. eigenvalues -- 2.66906 2.71060 2.72305 2.73837 2.74715 Alpha virt. eigenvalues -- 2.75544 2.77639 2.78163 2.81304 2.82440 Alpha virt. eigenvalues -- 2.82872 2.84451 2.86681 2.87470 2.88520 Alpha virt. eigenvalues -- 2.89783 2.91716 3.01547 3.03741 3.05212 Alpha virt. eigenvalues -- 3.05748 3.08920 3.11087 3.28385 3.29201 Alpha virt. eigenvalues -- 3.32518 3.33431 3.35690 3.37319 3.37576 Alpha virt. eigenvalues -- 3.38739 3.43810 3.45209 3.48436 3.49062 Alpha virt. eigenvalues -- 3.53181 3.54149 3.56149 3.57041 3.58910 Alpha virt. eigenvalues -- 3.61098 4.41629 4.42640 4.44052 4.45564 Alpha virt. eigenvalues -- 4.48185 4.53003 4.58381 4.70199 4.76874 Alpha virt. eigenvalues -- 4.78697 4.85710 4.89380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.086152 -1.244916 -0.501803 0.755337 -0.082038 -0.457955 2 C -1.244916 9.401957 -2.922877 -0.082371 -0.433967 0.863526 3 C -0.501803 -2.922877 12.466871 -0.457777 0.862264 -0.929546 4 C 0.755337 -0.082371 -0.457777 7.085096 -1.245907 -0.498634 5 C -0.082038 -0.433967 0.862264 -1.245907 9.401539 -2.917331 6 C -0.457955 0.863526 -0.929546 -0.498634 -2.917331 12.452442 7 C 0.155986 -0.663581 -0.353904 -0.049565 -0.219228 0.297711 8 C -0.131207 -0.097046 0.291404 -0.030025 0.006158 0.037115 9 C -0.023623 1.230615 -2.617300 0.112531 -0.197312 0.181294 10 C -0.049984 -0.218813 0.297355 0.155838 -0.666295 -0.351566 11 C -0.030017 0.006201 0.037157 -0.130985 -0.095597 0.288750 12 C 0.112636 -0.199005 0.182649 -0.024960 1.228005 -2.612046 13 H 0.497603 -0.091895 -0.069298 -0.027565 -0.008247 0.010609 14 H 0.443592 -0.121552 0.004231 -0.048242 0.005661 0.018168 15 H -0.027511 -0.008278 0.010670 0.497531 -0.091925 -0.069163 16 H -0.048331 0.005748 0.018132 0.443577 -0.121511 0.004128 17 H -0.003101 0.039885 0.037643 0.001577 -0.000905 0.002682 18 H -0.029956 -0.058996 0.108341 0.004983 0.019447 -0.052071 19 H -0.033549 -0.066208 -0.014503 0.004597 -0.009159 0.006334 20 H -0.003719 0.208280 -0.025496 0.017042 -0.019933 0.026182 21 H 0.009103 0.055340 -0.167942 0.006440 0.014299 -0.031342 22 H -0.000812 0.021459 -0.078941 -0.003917 0.004735 0.016219 23 H -0.010021 -0.030412 0.127053 -0.002013 0.005739 -0.007287 24 H 0.001579 -0.000910 0.002687 -0.003106 0.039974 0.037560 25 H -0.002014 0.005758 -0.007300 -0.009998 -0.030312 0.126892 26 H 0.005026 0.019496 -0.052189 -0.029869 -0.058820 0.107958 27 H 0.004604 -0.009186 0.006349 -0.033618 -0.066225 -0.014506 28 H 0.006445 0.014290 -0.031298 0.009071 0.055422 -0.167944 29 H -0.003920 0.004758 0.016165 -0.000812 0.021310 -0.078718 30 H 0.016946 -0.020106 0.026380 -0.003886 0.208023 -0.024889 7 8 9 10 11 12 1 C 0.155986 -0.131207 -0.023623 -0.049984 -0.030017 0.112636 2 C -0.663581 -0.097046 1.230615 -0.218813 0.006201 -0.199005 3 C -0.353904 0.291404 -2.617300 0.297355 0.037157 0.182649 4 C -0.049565 -0.030025 0.112531 0.155838 -0.130985 -0.024960 5 C -0.219228 0.006158 -0.197312 -0.666295 -0.095597 1.228005 6 C 0.297711 0.037115 0.181294 -0.351566 0.288750 -2.612046 7 C 6.625251 0.127658 -0.105364 0.008857 0.030407 -0.150723 8 C 0.127658 5.529578 -0.104318 0.030520 -0.010822 0.009607 9 C -0.105364 -0.104318 7.157701 -0.150916 0.009706 0.008730 10 C 0.008857 0.030520 -0.150916 6.626065 0.127154 -0.104811 11 C 0.030407 -0.010822 0.009706 0.127154 5.529201 -0.102527 12 C -0.150723 0.009607 0.008730 -0.104811 -0.102527 7.154335 13 H 0.002753 -0.003302 0.011350 -0.008060 0.001620 -0.003650 14 H 0.020872 0.002737 -0.000970 0.005740 -0.000096 -0.000525 15 H -0.008068 0.001616 -0.003640 0.002695 -0.003290 0.011339 16 H 0.005746 -0.000094 -0.000530 0.020963 0.002738 -0.000974 17 H -0.132726 0.509088 -0.124841 0.000141 -0.000108 0.000417 18 H 0.341380 -0.029087 -0.018973 0.002088 0.000017 0.010908 19 H 0.441251 -0.044292 0.046250 -0.001152 0.000012 -0.000935 20 H 0.006439 -0.008119 0.100579 -0.022571 0.008080 -0.027730 21 H 0.010107 -0.035727 0.446436 -0.000112 0.000564 0.000847 22 H 0.021318 -0.028306 0.389182 0.000301 -0.001304 -0.006617 23 H -0.080963 0.463630 -0.139899 0.000471 -0.000324 0.000727 24 H 0.000140 -0.000108 0.000421 -0.132725 0.508999 -0.124757 25 H 0.000471 -0.000324 0.000727 -0.080985 0.463527 -0.139740 26 H 0.002103 0.000016 0.010917 0.341480 -0.029102 -0.018937 27 H -0.001152 0.000011 -0.000936 0.441315 -0.044298 0.046285 28 H -0.000100 0.000563 0.000807 0.010172 -0.035763 0.446361 29 H 0.000293 -0.001299 -0.006598 0.021302 -0.028352 0.389187 30 H -0.022502 0.008096 -0.027697 0.006354 -0.008005 0.100387 13 14 15 16 17 18 1 C 0.497603 0.443592 -0.027511 -0.048331 -0.003101 -0.029956 2 C -0.091895 -0.121552 -0.008278 0.005748 0.039885 -0.058996 3 C -0.069298 0.004231 0.010670 0.018132 0.037643 0.108341 4 C -0.027565 -0.048242 0.497531 0.443577 0.001577 0.004983 5 C -0.008247 0.005661 -0.091925 -0.121511 -0.000905 0.019447 6 C 0.010609 0.018168 -0.069163 0.004128 0.002682 -0.052071 7 C 0.002753 0.020872 -0.008068 0.005746 -0.132726 0.341380 8 C -0.003302 0.002737 0.001616 -0.000094 0.509088 -0.029087 9 C 0.011350 -0.000970 -0.003640 -0.000530 -0.124841 -0.018973 10 C -0.008060 0.005740 0.002695 0.020963 0.000141 0.002088 11 C 0.001620 -0.000096 -0.003290 0.002738 -0.000108 0.000017 12 C -0.003650 -0.000525 0.011339 -0.000974 0.000417 0.010908 13 H 0.565992 -0.035451 0.001930 -0.002161 0.000004 -0.000145 14 H -0.035451 0.567724 -0.002155 -0.000040 -0.000010 0.000499 15 H 0.001930 -0.002155 0.565928 -0.035441 0.000000 0.002566 16 H -0.002161 -0.000040 -0.035441 0.567720 0.000000 0.000010 17 H 0.000004 -0.000010 0.000000 0.000000 0.562885 0.004596 18 H -0.000145 0.000499 0.002566 0.000010 0.004596 0.594692 19 H 0.000079 0.001387 -0.000119 -0.000004 -0.008078 -0.037145 20 H 0.002137 -0.000067 -0.000104 -0.000024 -0.000160 -0.000212 21 H -0.000015 0.000003 0.000004 -0.000001 0.004226 0.001551 22 H 0.000010 0.000004 0.000000 0.000000 -0.009318 -0.000267 23 H 0.000002 -0.000003 0.000006 0.000000 -0.031637 -0.005075 24 H 0.000000 0.000000 0.000004 -0.000010 0.000000 0.000000 25 H 0.000006 0.000000 0.000002 -0.000003 0.000000 0.000000 26 H 0.002575 0.000010 -0.000145 0.000497 0.000000 -0.000005 27 H -0.000120 -0.000004 0.000079 0.001389 0.000000 0.000001 28 H 0.000004 -0.000001 -0.000015 0.000003 0.000000 -0.000005 29 H 0.000000 0.000000 0.000010 0.000004 0.000000 0.000001 30 H -0.000104 -0.000024 0.002140 -0.000067 -0.000035 0.002269 19 20 21 22 23 24 1 C -0.033549 -0.003719 0.009103 -0.000812 -0.010021 0.001579 2 C -0.066208 0.208280 0.055340 0.021459 -0.030412 -0.000910 3 C -0.014503 -0.025496 -0.167942 -0.078941 0.127053 0.002687 4 C 0.004597 0.017042 0.006440 -0.003917 -0.002013 -0.003106 5 C -0.009159 -0.019933 0.014299 0.004735 0.005739 0.039974 6 C 0.006334 0.026182 -0.031342 0.016219 -0.007287 0.037560 7 C 0.441251 0.006439 0.010107 0.021318 -0.080963 0.000140 8 C -0.044292 -0.008119 -0.035727 -0.028306 0.463630 -0.000108 9 C 0.046250 0.100579 0.446436 0.389182 -0.139899 0.000421 10 C -0.001152 -0.022571 -0.000112 0.000301 0.000471 -0.132725 11 C 0.000012 0.008080 0.000564 -0.001304 -0.000324 0.508999 12 C -0.000935 -0.027730 0.000847 -0.006617 0.000727 -0.124757 13 H 0.000079 0.002137 -0.000015 0.000010 0.000002 0.000000 14 H 0.001387 -0.000067 0.000003 0.000004 -0.000003 0.000000 15 H -0.000119 -0.000104 0.000004 0.000000 0.000006 0.000004 16 H -0.000004 -0.000024 -0.000001 0.000000 0.000000 -0.000010 17 H -0.008078 -0.000160 0.004226 -0.009318 -0.031637 0.000000 18 H -0.037145 -0.000212 0.001551 -0.000267 -0.005075 0.000000 19 H 0.573332 -0.000134 -0.000214 -0.000064 0.001496 0.000000 20 H -0.000134 0.595857 0.002204 -0.003759 -0.000120 -0.000035 21 H -0.000214 0.002204 0.581182 -0.035281 -0.006342 0.000000 22 H -0.000064 -0.003759 -0.035281 0.573303 0.002207 0.000000 23 H 0.001496 -0.000120 -0.006342 0.002207 0.578691 0.000000 24 H 0.000000 -0.000035 0.000000 0.000000 0.000000 0.562880 25 H 0.000000 0.000084 0.000001 0.000000 0.000000 -0.031635 26 H 0.000001 0.002278 -0.000005 0.000001 0.000000 0.004595 27 H 0.000000 -0.000081 0.000000 0.000000 0.000000 -0.008077 28 H 0.000000 0.002919 0.001219 -0.000321 0.000001 0.004224 29 H 0.000000 0.000069 -0.000320 -0.000002 0.000000 -0.009319 30 H -0.000080 0.002452 0.002922 0.000069 0.000083 -0.000160 25 26 27 28 29 30 1 C -0.002014 0.005026 0.004604 0.006445 -0.003920 0.016946 2 C 0.005758 0.019496 -0.009186 0.014290 0.004758 -0.020106 3 C -0.007300 -0.052189 0.006349 -0.031298 0.016165 0.026380 4 C -0.009998 -0.029869 -0.033618 0.009071 -0.000812 -0.003886 5 C -0.030312 -0.058820 -0.066225 0.055422 0.021310 0.208023 6 C 0.126892 0.107958 -0.014506 -0.167944 -0.078718 -0.024889 7 C 0.000471 0.002103 -0.001152 -0.000100 0.000293 -0.022502 8 C -0.000324 0.000016 0.000011 0.000563 -0.001299 0.008096 9 C 0.000727 0.010917 -0.000936 0.000807 -0.006598 -0.027697 10 C -0.080985 0.341480 0.441315 0.010172 0.021302 0.006354 11 C 0.463527 -0.029102 -0.044298 -0.035763 -0.028352 -0.008005 12 C -0.139740 -0.018937 0.046285 0.446361 0.389187 0.100387 13 H 0.000006 0.002575 -0.000120 0.000004 0.000000 -0.000104 14 H 0.000000 0.000010 -0.000004 -0.000001 0.000000 -0.000024 15 H 0.000002 -0.000145 0.000079 -0.000015 0.000010 0.002140 16 H -0.000003 0.000497 0.001389 0.000003 0.000004 -0.000067 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000035 18 H 0.000000 -0.000005 0.000001 -0.000005 0.000001 0.002269 19 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000080 20 H 0.000084 0.002278 -0.000081 0.002919 0.000069 0.002452 21 H 0.000001 -0.000005 0.000000 0.001219 -0.000320 0.002922 22 H 0.000000 0.000001 0.000000 -0.000321 -0.000002 0.000069 23 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000083 24 H -0.031635 0.004595 -0.008077 0.004224 -0.009319 -0.000160 25 H 0.578680 -0.005074 0.001496 -0.006337 0.002207 -0.000120 26 H -0.005074 0.594661 -0.037140 0.001550 -0.000267 -0.000212 27 H 0.001496 -0.037140 0.573316 -0.000214 -0.000064 -0.000134 28 H -0.006337 0.001550 -0.000214 0.581156 -0.035279 0.002202 29 H 0.002207 -0.000267 -0.000064 -0.035279 0.573294 -0.003757 30 H -0.000120 -0.000212 -0.000134 0.002202 -0.003757 0.595819 Mulliken atomic charges: 1 1 C -0.410533 2 C 0.392807 3 C -0.265177 4 C -0.410368 5 C 0.392136 6 C -0.264573 7 C -0.310870 8 C -0.493720 9 C -0.184328 10 C -0.310820 11 C -0.493544 12 C -0.184485 13 H 0.153336 14 H 0.138513 15 H 0.153332 16 H 0.138538 17 H 0.147776 18 H 0.138589 19 H 0.140896 20 H 0.137664 21 H 0.140853 22 H 0.140098 23 H 0.133990 24 H 0.147779 25 H 0.133993 26 H 0.138602 27 H 0.140907 28 H 0.140866 29 H 0.140107 30 H 0.137638 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.118684 2 C 0.392807 3 C -0.127513 4 C -0.118499 5 C 0.392136 6 C -0.126935 7 C -0.031384 8 C -0.211954 9 C 0.096623 10 C -0.031311 11 C -0.211772 12 C 0.096487 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2140.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0800 Z= 0.0005 Tot= 0.0800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.7372 YY= -74.5648 ZZ= -77.4142 XY= 0.0004 XZ= -2.3632 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4985 YY= 1.6740 ZZ= -1.1755 XY= 0.0004 XZ= -2.3632 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0088 YYY= 6.3981 ZZZ= 0.0075 XYY= 0.0034 XXY= 0.2206 XXZ= -0.0054 XZZ= -0.0010 YZZ= -4.2266 YYZ= -0.0008 XYZ= -3.1544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.1656 YYYY= -874.4580 ZZZZ= -286.6220 XXXY= -0.0013 XXXZ= 3.5849 YYYX= 0.0065 YYYZ= 0.0053 ZZZX= -12.9835 ZZZY= 0.0038 XXYY= -459.3563 XXZZ= -369.3194 YYZZ= -193.7592 XXYZ= -0.0148 YYXZ= -2.2710 ZZXY= -0.0027 N-N= 7.294065945681D+02 E-N=-2.540631768981D+03 KE= 4.634231521913D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002168637 0.003897906 -0.003250776 2 6 -0.001024267 0.000393406 0.000159955 3 6 -0.001076685 -0.005510876 0.002256999 4 6 -0.003910742 -0.003930501 0.000153585 5 6 0.000596548 -0.000275083 -0.000792353 6 6 0.002541022 0.005425975 0.000289545 7 6 -0.000855193 -0.000058508 0.000070837 8 6 -0.000520280 -0.000185002 0.000651631 9 6 0.000297100 0.000031583 0.000575122 10 6 0.000513964 0.000072148 -0.000705352 11 6 0.000828078 0.000183274 -0.000085000 12 6 0.000348263 -0.000034797 0.000525969 13 1 -0.000159814 0.000270220 0.000344177 14 1 0.000195022 0.000223183 0.000337475 15 1 0.000377408 -0.000278905 0.000033822 16 1 0.000188535 -0.000219901 0.000341749 17 1 0.000018703 0.000153601 -0.000129193 18 1 0.000361630 -0.000140121 -0.000157534 19 1 0.000564514 0.000048101 -0.000015687 20 1 -0.000266667 0.000188777 -0.000036287 21 1 -0.000094869 -0.000111623 -0.000101347 22 1 -0.000089211 0.000208499 -0.000357581 23 1 0.000184633 -0.000016634 -0.000181879 24 1 -0.000121742 -0.000154958 -0.000058216 25 1 -0.000253216 0.000016266 0.000071910 26 1 -0.000315592 0.000136540 0.000236253 27 1 -0.000301504 -0.000052385 0.000476608 28 1 -0.000041992 0.000114415 -0.000136560 29 1 -0.000256262 -0.000203279 -0.000265041 30 1 0.000103976 -0.000191321 -0.000252830 ------------------------------------------------------------------- Cartesian Forces: Max 0.005510876 RMS 0.001258744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005665870 RMS 0.000575657 Search for a saddle point. Step number 1 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.02646 0.00085 0.00093 0.00385 0.00614 Eigenvalues --- 0.00682 0.01653 0.01796 0.01853 0.01953 Eigenvalues --- 0.02070 0.02545 0.02841 0.02915 0.03135 Eigenvalues --- 0.03290 0.03627 0.04023 0.04237 0.04246 Eigenvalues --- 0.04561 0.04594 0.04705 0.04726 0.05329 Eigenvalues --- 0.05481 0.05488 0.06046 0.06187 0.06319 Eigenvalues --- 0.06813 0.06924 0.07194 0.07327 0.07491 Eigenvalues --- 0.07747 0.09310 0.09357 0.09405 0.09508 Eigenvalues --- 0.09911 0.10094 0.10546 0.11584 0.12082 Eigenvalues --- 0.14747 0.16383 0.16896 0.19969 0.20270 Eigenvalues --- 0.22304 0.22350 0.22449 0.23403 0.24106 Eigenvalues --- 0.24850 0.25221 0.28227 0.28995 0.29026 Eigenvalues --- 0.29570 0.30512 0.31330 0.31429 0.31688 Eigenvalues --- 0.32661 0.32667 0.33249 0.33251 0.33666 Eigenvalues --- 0.33723 0.33749 0.33792 0.33835 0.34223 Eigenvalues --- 0.34239 0.35100 0.36993 0.38051 0.42154 Eigenvalues --- 0.42372 0.44988 0.45801 1.194731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.10037 -0.40418 0.01110 0.01449 -0.12038 R6 R7 R8 R9 R10 1 -0.25101 -0.10033 0.00103 0.47025 -0.02490 R11 R12 R13 R14 R15 1 -0.01175 0.15653 0.10037 -0.12020 -0.25111 R16 R17 R18 R19 R20 1 0.01112 0.01449 -0.10033 0.00104 -0.02491 R21 R22 R23 R24 R25 1 0.15631 -0.01178 -0.00091 0.00110 0.00122 R26 R27 R28 R29 R30 1 -0.00117 -0.00028 0.00021 0.00484 0.00122 R31 R32 R33 R34 R35 1 -0.00092 0.00110 0.00122 -0.00118 -0.00028 R36 R37 R38 A1 A2 1 0.00021 0.00484 0.00122 -0.06168 -0.06878 A3 A4 A5 A6 A7 1 -0.03414 0.01322 -0.02441 0.01284 0.03294 A8 A9 A10 A11 A12 1 0.04681 0.03863 -0.06170 -0.06876 -0.03410 A13 A14 A15 A16 A17 1 0.01321 -0.02443 0.01287 0.03294 0.04680 A18 A19 A20 A21 A22 1 0.03859 -0.00351 -0.00385 0.00589 -0.00655 A23 A24 A25 A26 A27 1 0.01044 -0.00273 -0.01089 0.01160 -0.00587 A28 A29 A30 A31 A32 1 0.00070 0.00336 0.00165 -0.01409 0.01076 A33 A34 A35 A36 A37 1 -0.00527 -0.00270 0.01402 -0.00230 -0.00351 A38 A39 A40 A41 A42 1 -0.00385 0.00590 -0.00658 0.01045 -0.00273 A43 A44 A45 A46 A47 1 -0.01090 0.01161 -0.00588 0.00071 0.00336 A48 A49 A50 A51 A52 1 0.00165 -0.01407 0.01077 -0.00530 -0.00269 A53 A54 D1 D2 D3 1 0.01400 -0.00229 0.11911 0.12744 -0.14734 D4 D5 D6 D7 D8 1 -0.13901 -0.07454 0.10288 -0.07356 0.10385 D9 D10 D11 D12 D13 1 0.04178 0.03036 0.02810 0.05059 0.03918 D14 D15 D16 D17 D18 1 0.03692 0.06744 0.07355 0.07272 -0.10980 D19 D20 D21 D22 D23 1 -0.10369 -0.10453 0.11896 0.12731 -0.14761 D24 D25 D26 D27 D28 1 -0.13926 -0.07464 0.10282 -0.07368 0.10378 D29 D30 D31 D32 D33 1 0.04183 0.03038 0.02813 0.05066 0.03921 D34 D35 D36 D37 D38 1 0.03696 0.06755 0.07364 0.07281 -0.10974 D39 D40 D41 D42 D43 1 -0.10366 -0.10449 -0.01218 -0.01286 -0.01907 D44 D45 D46 D47 D48 1 -0.00260 -0.00329 -0.00950 -0.00157 -0.00225 D49 D50 D51 D52 D53 1 -0.00847 -0.03418 -0.03123 -0.02669 -0.02614 D54 D55 D56 D57 D58 1 -0.02319 -0.01865 -0.02144 -0.01849 -0.01395 D59 D60 D61 D62 D63 1 -0.01217 -0.01287 -0.01909 -0.00259 -0.00329 D64 D65 D66 D67 D68 1 -0.00950 -0.00154 -0.00224 -0.00846 -0.03425 D69 D70 D71 D72 D73 1 -0.03127 -0.02673 -0.02619 -0.02321 -0.01867 D74 D75 D76 1 -0.02150 -0.01851 -0.01397 RFO step: Lambda0=8.703903300D-04 Lambda=-2.35207390D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00863326 RMS(Int)= 0.00019048 Iteration 2 RMS(Cart)= 0.00021512 RMS(Int)= 0.00012144 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65677 0.00135 0.00000 -0.01644 -0.01645 2.64032 R2 3.77945 -0.00195 0.00000 0.09443 0.09436 3.87382 R3 2.05772 -0.00023 0.00000 -0.00308 -0.00308 2.05464 R4 2.05980 0.00047 0.00000 -0.00203 -0.00205 2.05775 R5 4.52351 -0.00039 0.00000 0.03634 0.03635 4.55985 R6 4.68736 -0.00129 0.00000 0.06296 0.06299 4.75035 R7 2.66168 0.00133 0.00000 0.01862 0.01865 2.68033 R8 2.86520 0.00001 0.00000 0.00047 0.00046 2.86566 R9 3.77945 0.00567 0.00000 -0.03362 -0.03361 3.74584 R10 2.89393 0.00020 0.00000 0.00343 0.00346 2.89738 R11 2.05810 -0.00031 0.00000 0.00005 0.00006 2.05816 R12 4.44364 -0.00004 0.00000 0.00556 0.00557 4.44920 R13 2.65677 0.00134 0.00000 -0.01644 -0.01645 2.64032 R14 4.52276 -0.00034 0.00000 0.03697 0.03698 4.55974 R15 4.68795 -0.00128 0.00000 0.06246 0.06249 4.75044 R16 2.05772 -0.00021 0.00000 -0.00308 -0.00308 2.05464 R17 2.05980 0.00047 0.00000 -0.00203 -0.00205 2.05775 R18 2.66164 0.00133 0.00000 0.01866 0.01869 2.68032 R19 2.86501 0.00003 0.00000 0.00065 0.00065 2.86566 R20 2.89393 0.00020 0.00000 0.00342 0.00345 2.89738 R21 4.44297 0.00001 0.00000 0.00627 0.00626 4.44923 R22 2.05810 -0.00028 0.00000 0.00006 0.00006 2.05816 R23 2.92038 0.00027 0.00000 0.00040 0.00036 2.92074 R24 2.08985 -0.00016 0.00000 -0.00090 -0.00090 2.08895 R25 2.07171 -0.00052 0.00000 -0.00203 -0.00203 2.06968 R26 2.93813 0.00032 0.00000 0.00203 0.00202 2.94015 R27 2.07171 -0.00017 0.00000 -0.00057 -0.00057 2.07114 R28 2.06982 -0.00020 0.00000 -0.00068 -0.00068 2.06913 R29 2.07492 -0.00017 0.00000 -0.00104 -0.00104 2.07388 R30 2.07190 -0.00038 0.00000 -0.00128 -0.00128 2.07061 R31 2.92038 0.00027 0.00000 0.00040 0.00036 2.92075 R32 2.08985 -0.00016 0.00000 -0.00090 -0.00090 2.08894 R33 2.07171 -0.00052 0.00000 -0.00203 -0.00203 2.06968 R34 2.93829 0.00029 0.00000 0.00188 0.00187 2.94016 R35 2.07171 -0.00017 0.00000 -0.00057 -0.00057 2.07114 R36 2.06982 -0.00020 0.00000 -0.00068 -0.00068 2.06913 R37 2.07492 -0.00018 0.00000 -0.00104 -0.00104 2.07388 R38 2.07190 -0.00037 0.00000 -0.00128 -0.00128 2.07061 A1 2.05704 -0.00021 0.00000 0.01217 0.01164 2.06868 A2 2.06750 -0.00092 0.00000 0.00965 0.00912 2.07662 A3 1.96852 0.00039 0.00000 0.01402 0.01338 1.98191 A4 2.13279 0.00056 0.00000 0.00324 0.00321 2.13600 A5 2.18138 -0.00025 0.00000 0.00344 0.00341 2.18479 A6 1.90613 -0.00026 0.00000 -0.00395 -0.00393 1.90220 A7 1.91687 -0.00009 0.00000 -0.00555 -0.00566 1.91121 A8 2.09609 -0.00005 0.00000 -0.01086 -0.01108 2.08501 A9 2.06398 0.00017 0.00000 -0.00551 -0.00578 2.05819 A10 2.05705 -0.00024 0.00000 0.01217 0.01165 2.06869 A11 2.06759 -0.00092 0.00000 0.00955 0.00903 2.07662 A12 1.96866 0.00039 0.00000 0.01388 0.01325 1.98191 A13 2.13262 0.00059 0.00000 0.00341 0.00339 2.13600 A14 2.18160 -0.00026 0.00000 0.00322 0.00319 2.18479 A15 1.90620 -0.00028 0.00000 -0.00402 -0.00400 1.90220 A16 1.91687 -0.00009 0.00000 -0.00554 -0.00566 1.91121 A17 2.09619 -0.00006 0.00000 -0.01095 -0.01118 2.08501 A18 2.06411 0.00016 0.00000 -0.00564 -0.00592 2.05819 A19 1.80282 0.00030 0.00000 0.00138 0.00134 1.80417 A20 1.92869 -0.00030 0.00000 -0.00494 -0.00492 1.92376 A21 1.97727 -0.00018 0.00000 -0.00101 -0.00101 1.97626 A22 1.93391 0.00005 0.00000 -0.00189 -0.00188 1.93203 A23 1.96795 -0.00005 0.00000 0.00216 0.00217 1.97012 A24 1.85504 0.00016 0.00000 0.00385 0.00385 1.85888 A25 1.83895 -0.00003 0.00000 -0.00046 -0.00049 1.83846 A26 1.90533 -0.00011 0.00000 0.00001 0.00000 1.90533 A27 1.97083 0.00008 0.00000 -0.00063 -0.00061 1.97022 A28 1.90906 0.00009 0.00000 0.00131 0.00132 1.91039 A29 1.96865 -0.00009 0.00000 -0.00161 -0.00161 1.96704 A30 1.87035 0.00005 0.00000 0.00145 0.00144 1.87179 A31 1.82098 0.00013 0.00000 0.00303 0.00308 1.82405 A32 1.94688 -0.00007 0.00000 -0.00004 -0.00007 1.94681 A33 1.95463 -0.00011 0.00000 -0.00316 -0.00316 1.95147 A34 1.94257 -0.00004 0.00000 -0.00043 -0.00044 1.94213 A35 1.94809 0.00002 0.00000 -0.00110 -0.00112 1.94697 A36 1.85314 0.00007 0.00000 0.00157 0.00158 1.85472 A37 1.80279 0.00031 0.00000 0.00142 0.00139 1.80418 A38 1.92863 -0.00030 0.00000 -0.00489 -0.00487 1.92376 A39 1.97729 -0.00018 0.00000 -0.00104 -0.00104 1.97625 A40 1.93397 0.00004 0.00000 -0.00194 -0.00194 1.93203 A41 1.96796 -0.00005 0.00000 0.00215 0.00216 1.97012 A42 1.85504 0.00016 0.00000 0.00385 0.00385 1.85888 A43 1.83898 -0.00004 0.00000 -0.00049 -0.00052 1.83846 A44 1.90535 -0.00011 0.00000 -0.00001 -0.00001 1.90534 A45 1.97082 0.00009 0.00000 -0.00062 -0.00061 1.97021 A46 1.90897 0.00010 0.00000 0.00140 0.00142 1.91038 A47 1.96871 -0.00009 0.00000 -0.00167 -0.00167 1.96704 A48 1.87033 0.00005 0.00000 0.00146 0.00145 1.87179 A49 1.82090 0.00014 0.00000 0.00312 0.00316 1.82406 A50 1.94701 -0.00007 0.00000 -0.00017 -0.00019 1.94682 A51 1.95453 -0.00011 0.00000 -0.00307 -0.00307 1.95146 A52 1.94263 -0.00004 0.00000 -0.00049 -0.00049 1.94214 A53 1.94809 0.00001 0.00000 -0.00111 -0.00113 1.94697 A54 1.85313 0.00007 0.00000 0.00158 0.00158 1.85472 D1 0.71118 0.00020 0.00000 -0.04222 -0.04240 0.66878 D2 -2.84484 0.00031 0.00000 -0.03449 -0.03464 -2.87948 D3 -3.09880 -0.00079 0.00000 0.01826 0.01842 -3.08038 D4 -0.37163 -0.00068 0.00000 0.02599 0.02617 -0.34546 D5 3.08842 -0.00002 0.00000 0.02176 0.02170 3.11012 D6 -0.71202 0.00008 0.00000 -0.01034 -0.01027 -0.72229 D7 0.30373 -0.00008 0.00000 0.01380 0.01375 0.31748 D8 2.78647 0.00001 0.00000 -0.01830 -0.01822 2.76825 D9 3.02720 -0.00019 0.00000 -0.02081 -0.02080 3.00640 D10 -1.18678 -0.00011 0.00000 -0.02458 -0.02457 -1.21135 D11 0.89260 -0.00023 0.00000 -0.02380 -0.02378 0.86882 D12 -0.48355 0.00008 0.00000 -0.01269 -0.01269 -0.49624 D13 1.58566 0.00017 0.00000 -0.01646 -0.01647 1.56919 D14 -2.61815 0.00004 0.00000 -0.01568 -0.01567 -2.63382 D15 0.00505 0.00000 0.00000 -0.00992 -0.00989 -0.00484 D16 -2.09398 0.00001 0.00000 -0.01122 -0.01120 -2.10519 D17 2.11486 0.00005 0.00000 -0.01106 -0.01104 2.10383 D18 -2.49138 0.00000 0.00000 0.02379 0.02379 -2.46759 D19 1.69277 0.00001 0.00000 0.02249 0.02248 1.71525 D20 -0.38157 0.00004 0.00000 0.02265 0.02264 -0.35893 D21 0.71024 0.00024 0.00000 -0.04124 -0.04141 0.66883 D22 -2.84541 0.00034 0.00000 -0.03387 -0.03401 -2.87943 D23 -3.09933 -0.00079 0.00000 0.01887 0.01902 -3.08031 D24 -0.37180 -0.00070 0.00000 0.02624 0.02642 -0.34538 D25 3.08906 -0.00003 0.00000 0.02118 0.02112 3.11018 D26 -0.71103 0.00005 0.00000 -0.01128 -0.01121 -0.72224 D27 0.30401 -0.00008 0.00000 0.01357 0.01352 0.31753 D28 2.78710 0.00000 0.00000 -0.01889 -0.01881 2.76830 D29 3.02680 -0.00019 0.00000 -0.02040 -0.02039 3.00641 D30 -1.18716 -0.00011 0.00000 -0.02418 -0.02418 -1.21134 D31 0.89220 -0.00023 0.00000 -0.02339 -0.02337 0.86883 D32 -0.48368 0.00008 0.00000 -0.01254 -0.01255 -0.49623 D33 1.58554 0.00016 0.00000 -0.01633 -0.01634 1.56920 D34 -2.61829 0.00004 0.00000 -0.01553 -0.01553 -2.63381 D35 0.00476 -0.00001 0.00000 -0.00972 -0.00969 -0.00493 D36 -2.09438 0.00000 0.00000 -0.01094 -0.01092 -2.10530 D37 2.11446 0.00003 0.00000 -0.01077 -0.01074 2.10372 D38 -2.49200 0.00001 0.00000 0.02433 0.02432 -2.46768 D39 1.69205 0.00002 0.00000 0.02311 0.02309 1.71514 D40 -0.38230 0.00005 0.00000 0.02328 0.02327 -0.35902 D41 0.46725 0.00001 0.00000 0.00683 0.00684 0.47409 D42 -1.58139 -0.00003 0.00000 0.00555 0.00556 -1.57583 D43 2.62331 -0.00007 0.00000 0.00412 0.00412 2.62743 D44 -1.59832 0.00017 0.00000 0.01273 0.01273 -1.58559 D45 2.63623 0.00013 0.00000 0.01144 0.01145 2.64768 D46 0.55774 0.00009 0.00000 0.01002 0.01002 0.56776 D47 2.60807 -0.00004 0.00000 0.00768 0.00768 2.61575 D48 0.55943 -0.00008 0.00000 0.00640 0.00640 0.56583 D49 -1.51906 -0.00012 0.00000 0.00497 0.00497 -1.51409 D50 -0.29946 0.00008 0.00000 0.00210 0.00212 -0.29734 D51 1.80247 0.00006 0.00000 0.00365 0.00366 1.80613 D52 -2.41362 0.00013 0.00000 0.00462 0.00463 -2.40900 D53 1.74664 -0.00002 0.00000 0.00250 0.00251 1.74915 D54 -2.43461 -0.00004 0.00000 0.00405 0.00405 -2.43056 D55 -0.36752 0.00003 0.00000 0.00502 0.00502 -0.36250 D56 -2.45691 0.00005 0.00000 0.00418 0.00419 -2.45271 D57 -0.35498 0.00003 0.00000 0.00573 0.00573 -0.34924 D58 1.71212 0.00010 0.00000 0.00670 0.00670 1.71882 D59 0.46718 0.00001 0.00000 0.00683 0.00684 0.47402 D60 -1.58137 -0.00003 0.00000 0.00546 0.00547 -1.57590 D61 2.62333 -0.00007 0.00000 0.00403 0.00404 2.62737 D62 -1.59833 0.00017 0.00000 0.01267 0.01268 -1.58565 D63 2.63630 0.00013 0.00000 0.01130 0.01131 2.64761 D64 0.55782 0.00008 0.00000 0.00987 0.00987 0.56770 D65 2.60802 -0.00004 0.00000 0.00767 0.00767 2.61569 D66 0.55946 -0.00008 0.00000 0.00630 0.00630 0.56577 D67 -1.51902 -0.00012 0.00000 0.00487 0.00487 -1.51415 D68 -0.29924 0.00008 0.00000 0.00198 0.00200 -0.29725 D69 1.80282 0.00006 0.00000 0.00340 0.00341 1.80624 D70 -2.41323 0.00013 0.00000 0.00434 0.00434 -2.40889 D71 1.74686 -0.00002 0.00000 0.00239 0.00240 1.74926 D72 -2.43426 -0.00005 0.00000 0.00381 0.00382 -2.43044 D73 -0.36713 0.00002 0.00000 0.00475 0.00475 -0.36238 D74 -2.45674 0.00005 0.00000 0.00411 0.00412 -2.45262 D75 -0.35467 0.00003 0.00000 0.00553 0.00554 -0.34913 D76 1.71246 0.00010 0.00000 0.00647 0.00647 1.71893 Item Value Threshold Converged? Maximum Force 0.005666 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.044960 0.001800 NO RMS Displacement 0.008664 0.001200 NO Predicted change in Energy= 3.300739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007555 -0.023792 0.005771 2 6 0 -0.002013 -0.002648 1.402797 3 6 0 1.198771 0.006604 2.157649 4 6 0 0.836671 1.785181 -0.460208 5 6 0 2.034352 1.747407 0.258327 6 6 0 2.069204 1.721114 1.676022 7 6 0 -1.136031 0.502923 2.273432 8 6 0 -0.691199 0.113562 3.701498 9 6 0 0.863407 0.075321 3.652173 10 6 0 3.358887 1.239169 -0.277303 11 6 0 4.361471 1.608525 0.839503 12 6 0 3.524628 1.636986 2.150836 13 1 0 0.738785 -0.625282 -0.507393 14 1 0 -0.960304 0.028267 -0.518917 15 1 0 0.018192 2.387724 -0.073960 16 1 0 0.872418 1.745692 -1.547821 17 1 0 -1.073671 -0.886040 3.937563 18 1 0 -1.230202 1.600282 2.179121 19 1 0 -2.110055 0.082489 2.001339 20 1 0 2.029822 -0.626554 1.849965 21 1 0 1.298779 0.966269 4.122340 22 1 0 1.262418 -0.786304 4.198981 23 1 0 -1.073033 0.796474 4.467477 24 1 0 4.766703 2.607772 0.643265 25 1 0 5.210310 0.919100 0.894764 26 1 0 3.318534 0.143669 -0.419456 27 1 0 3.625803 1.669353 -1.248498 28 1 0 3.700145 0.737676 2.754848 29 1 0 3.796410 2.489424 2.783364 30 1 0 1.384196 2.352245 2.240504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397197 0.000000 3 C 2.467129 1.418369 0.000000 4 C 2.049935 2.714869 3.185535 0.000000 5 C 2.714832 2.918782 2.708508 1.397197 0.000000 6 C 3.185492 2.708496 1.982212 2.467128 1.418367 7 C 2.587117 1.516445 2.389778 3.606734 3.957363 8 C 3.760935 2.402604 2.442723 4.737984 4.685457 9 C 3.750285 2.411373 1.533229 4.453764 3.960451 10 C 3.606679 3.957335 3.480562 2.587114 1.516443 11 C 4.737927 4.685421 3.782371 3.760940 2.402610 12 C 4.453740 3.960449 2.840388 3.750284 2.411370 13 H 1.087268 2.141327 2.777286 2.412911 2.809710 14 H 1.088917 2.147618 3.438907 2.513825 3.539423 15 H 2.412970 2.809822 3.470386 1.087269 2.141337 16 H 2.513777 3.539417 4.106269 1.088916 2.147618 17 H 4.164020 2.890306 3.021407 5.488645 5.489229 18 H 2.975892 2.163449 2.905200 3.357411 3.790569 19 H 2.900705 2.193021 3.313385 4.200186 4.794388 20 H 2.813410 2.171997 1.089129 3.546403 2.858150 21 H 4.430899 3.166508 2.188828 4.678024 4.010218 22 H 4.447163 3.167261 2.190842 5.338711 4.748087 23 H 4.659924 3.343343 3.334710 5.376485 5.317618 24 H 5.488630 5.489248 4.667931 4.164068 2.890354 25 H 5.376380 5.317521 4.303484 4.659911 3.343330 26 H 3.357339 3.790521 3.339709 2.975881 2.163444 27 H 4.200145 4.794372 4.500784 2.900702 2.193018 28 H 4.678065 4.010249 2.673571 4.430952 3.166550 29 H 5.338672 4.748095 3.647416 4.447109 3.167215 30 H 3.546344 2.858121 2.354418 2.813395 2.171995 6 7 8 9 10 6 C 0.000000 7 C 3.480578 0.000000 8 C 3.782407 1.545590 0.000000 9 C 2.840380 2.466074 1.555858 0.000000 10 C 2.389777 5.220402 5.788009 4.798202 0.000000 11 C 2.442730 5.788008 5.996283 4.743235 1.545592 12 C 1.533227 4.798216 4.743266 3.431458 2.466088 13 H 3.470286 3.538470 4.506163 4.219995 3.223981 14 H 4.106265 2.837850 4.229846 4.552595 4.492224 15 H 2.777311 3.224121 4.464205 4.466056 3.538470 16 H 3.438904 4.492251 5.715251 5.461699 2.837835 17 H 4.667922 2.168511 1.096001 2.181269 6.475275 18 H 3.339729 1.105423 2.195107 2.979696 5.217678 19 H 4.500792 1.095227 2.214646 3.400996 6.036509 20 H 2.354433 3.387870 3.373410 2.258562 3.126117 21 H 2.673541 3.092159 2.205499 1.097449 4.865736 22 H 3.647379 3.335026 2.207684 1.095722 5.341801 23 H 4.303584 2.214492 1.094938 2.221392 6.507752 24 H 3.021465 6.475346 6.735174 5.540989 2.168517 25 H 3.334687 6.507686 6.584410 5.216400 2.214487 26 H 2.905200 5.217649 5.749881 4.755048 1.105422 27 H 3.313381 6.036523 6.749774 5.847080 1.095227 28 H 2.188832 4.865745 4.535368 3.048113 3.092231 29 H 2.190833 5.341834 5.160070 3.896823 3.335003 30 H 1.089129 3.126120 3.384297 2.729178 3.387875 11 12 13 14 15 11 C 0.000000 12 C 1.555864 0.000000 13 H 4.464065 4.465978 0.000000 14 H 5.715226 5.461701 1.820484 0.000000 15 H 4.506178 4.220002 3.128150 2.592774 0.000000 16 H 4.229849 4.552592 2.592656 2.714234 1.820487 17 H 6.735103 5.540976 4.807351 4.550717 5.291693 18 H 5.749909 4.755056 4.005921 3.134244 2.693496 19 H 6.749763 5.847090 3.861420 2.770660 3.761703 20 H 3.384258 2.729209 2.687734 3.870561 4.102927 21 H 4.535372 3.048130 4.927581 5.246387 4.611873 22 H 5.159983 3.896771 4.738151 5.278501 5.466312 23 H 6.584486 5.216491 5.482098 5.046481 4.934318 24 H 1.096000 2.181272 5.291576 6.387733 4.807410 25 H 1.094938 2.221396 4.934136 6.392852 5.482096 26 H 2.195108 2.979744 2.693348 4.281550 4.005922 27 H 2.214646 3.400994 3.761576 4.925224 3.861406 28 H 2.205510 1.097449 4.611889 5.739389 4.927635 29 H 2.207685 1.095722 5.466218 6.291954 4.738099 30 H 3.373439 2.258558 4.102824 4.302553 2.687745 16 17 18 19 20 16 H 0.000000 17 H 6.387700 0.000000 18 H 4.281618 3.049331 0.000000 19 H 4.925233 2.400230 1.763361 0.000000 20 H 4.302567 3.749276 3.961679 4.202884 0.000000 21 H 5.739339 3.015578 3.251741 4.110944 2.869703 22 H 6.291966 2.352786 3.998598 4.118009 2.476348 23 H 6.392934 1.763991 2.430511 2.768939 4.301637 24 H 4.550769 7.561025 6.271903 7.450585 4.405396 25 H 5.046463 7.211490 6.602559 7.450649 3.662917 26 H 3.134194 6.271793 5.437401 5.944205 2.721084 27 H 2.770659 7.450525 5.944252 6.780829 4.173586 28 H 5.246436 5.179247 5.038242 5.895377 2.338785 29 H 5.278450 6.036856 5.140284 6.425825 3.701538 30 H 3.870560 4.405408 2.721084 4.173582 3.072881 21 22 23 24 25 21 H 0.000000 22 H 1.754624 0.000000 23 H 2.402799 2.834009 0.000000 24 H 5.179286 6.036794 7.211652 0.000000 25 H 5.071445 5.423293 7.229088 1.763987 0.000000 26 H 5.038253 5.140274 6.602585 3.049324 2.430491 27 H 5.895360 6.425797 7.450728 2.400219 2.768956 28 H 2.772878 3.217227 5.071468 3.015557 2.402795 29 H 3.217300 4.376697 5.423448 2.352764 2.834050 30 H 2.338703 3.701479 3.663032 3.749376 4.301636 26 27 28 29 30 26 H 0.000000 27 H 1.763360 0.000000 28 H 3.251873 4.111001 0.000000 29 H 3.998623 4.117953 1.754622 0.000000 30 H 3.961674 4.202890 2.869669 2.476346 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734115 1.949244 -0.715250 2 6 0 -1.378602 0.732325 -0.478809 3 6 0 -0.734324 -0.517385 -0.665622 4 6 0 0.734159 1.949253 0.715277 5 6 0 1.378616 0.732323 0.478811 6 6 0 0.734322 -0.517375 0.665635 7 6 0 -2.573803 0.539633 0.434409 8 6 0 -2.993332 -0.924241 0.169991 9 6 0 -1.692774 -1.650190 -0.279720 10 6 0 2.573789 0.539617 -0.434438 11 6 0 2.993301 -0.924270 -0.170055 12 6 0 1.692765 -1.650197 0.279776 13 1 0 -0.057239 2.022221 -1.562991 14 1 0 -1.262098 2.876687 -0.498865 15 1 0 0.057338 2.022266 1.563060 16 1 0 1.262126 2.876686 0.498812 17 1 0 -3.724943 -0.947165 -0.645752 18 1 0 -2.274223 0.675651 1.489734 19 1 0 -3.381506 1.254811 0.245571 20 1 0 -0.093245 -0.665111 -1.533606 21 1 0 -1.281688 -2.268031 0.528782 22 1 0 -1.880285 -2.328625 -1.119465 23 1 0 -3.461857 -1.396618 1.039608 24 1 0 3.724988 -0.947220 0.645620 25 1 0 3.461735 -1.396654 -1.039717 26 1 0 2.274182 0.675657 -1.489751 27 1 0 3.381510 1.254776 -0.245611 28 1 0 1.281649 -2.268121 -0.528646 29 1 0 1.880324 -2.328553 1.119575 30 1 0 0.093227 -0.665078 1.533612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5963678 0.7543635 0.5783113 Standard basis: 6-31+G(d,p) (6D, 7F) There are 318 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 318 basis functions, 510 primitive gaussians, 318 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 728.8678384076 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 318 RedAO= T NBF= 318 NBsUse= 318 1.00D-06 NBFU= 318 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB+HF-LYP) = -468.067282739 A.U. after 12 cycles Convg = 0.6614D-08 -V/T = 2.0100 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004254 0.000070716 -0.000416730 2 6 -0.000012550 0.000210148 0.000316058 3 6 -0.000124365 -0.000277420 0.000155771 4 6 -0.000361451 -0.000069496 -0.000210390 5 6 0.000276167 -0.000211340 0.000148490 6 6 0.000200297 0.000278675 -0.000023285 7 6 -0.000025848 -0.000011591 0.000016643 8 6 -0.000012003 -0.000000220 0.000011326 9 6 0.000017734 0.000005571 0.000006988 10 6 0.000027719 0.000011999 -0.000013385 11 6 0.000015622 0.000000459 -0.000003320 12 6 -0.000002729 -0.000007287 0.000018543 13 1 0.000075800 0.000024280 -0.000018230 14 1 -0.000051870 0.000034212 -0.000000454 15 1 -0.000054907 -0.000027357 0.000056743 16 1 0.000026566 -0.000030823 -0.000045587 17 1 -0.000000820 0.000005833 -0.000004598 18 1 0.000030766 -0.000023232 -0.000011285 19 1 -0.000003582 -0.000011677 -0.000005372 20 1 0.000039230 0.000034129 -0.000018720 21 1 0.000006677 0.000004187 -0.000011087 22 1 0.000005312 -0.000003525 0.000010070 23 1 0.000007018 0.000003307 -0.000005801 24 1 -0.000003746 -0.000005743 -0.000003596 25 1 -0.000008658 -0.000003200 0.000003327 26 1 -0.000025077 0.000022091 0.000020771 27 1 -0.000002805 0.000011663 -0.000005593 28 1 -0.000013004 -0.000004325 -0.000000170 29 1 0.000006046 0.000003295 0.000009555 30 1 -0.000035792 -0.000033327 0.000023320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416730 RMS 0.000100876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000409761 RMS 0.000051824 Search for a saddle point. Step number 2 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02585 0.00085 0.00093 0.00370 0.00614 Eigenvalues --- 0.00683 0.01653 0.01792 0.01853 0.01952 Eigenvalues --- 0.02070 0.02548 0.02839 0.02914 0.03134 Eigenvalues --- 0.03290 0.03627 0.04023 0.04237 0.04246 Eigenvalues --- 0.04561 0.04593 0.04705 0.04726 0.05329 Eigenvalues --- 0.05480 0.05488 0.06046 0.06187 0.06319 Eigenvalues --- 0.06813 0.06924 0.07194 0.07326 0.07491 Eigenvalues --- 0.07746 0.09309 0.09357 0.09404 0.09508 Eigenvalues --- 0.09909 0.10092 0.10545 0.11574 0.12076 Eigenvalues --- 0.14743 0.16382 0.16894 0.19967 0.20269 Eigenvalues --- 0.22304 0.22349 0.22447 0.23402 0.24105 Eigenvalues --- 0.24849 0.25219 0.28224 0.28994 0.29025 Eigenvalues --- 0.29570 0.30509 0.31329 0.31429 0.31687 Eigenvalues --- 0.32661 0.32667 0.33249 0.33251 0.33667 Eigenvalues --- 0.33723 0.33749 0.33792 0.33833 0.34223 Eigenvalues --- 0.34239 0.35101 0.36981 0.38053 0.42153 Eigenvalues --- 0.42371 0.44984 0.45801 1.194331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.09669 -0.40344 0.01065 0.01399 -0.11811 R6 R7 R8 R9 R10 1 -0.25239 -0.10074 0.00146 0.46886 -0.02491 R11 R12 R13 R14 R15 1 -0.01172 0.15900 0.09669 -0.11809 -0.25238 R16 R17 R18 R19 R20 1 0.01065 0.01399 -0.10074 0.00146 -0.02491 R21 R22 R23 R24 R25 1 0.15885 -0.01173 -0.00065 0.00139 0.00111 R26 R27 R28 R29 R30 1 -0.00124 -0.00023 0.00028 0.00478 0.00112 R31 R32 R33 R34 R35 1 -0.00066 0.00137 0.00112 -0.00123 -0.00023 R36 R37 R38 A1 A2 1 0.00028 0.00478 0.00112 -0.05661 -0.06290 A3 A4 A5 A6 A7 1 -0.03005 0.01280 -0.02442 0.01245 0.03385 A8 A9 A10 A11 A12 1 0.04933 0.04144 -0.05661 -0.06292 -0.03005 A13 A14 A15 A16 A17 1 0.01280 -0.02444 0.01247 0.03384 0.04936 A18 A19 A20 A21 A22 1 0.04143 -0.00336 -0.00336 0.00580 -0.00680 A23 A24 A25 A26 A27 1 0.01041 -0.00305 -0.01075 0.01167 -0.00596 A28 A29 A30 A31 A32 1 0.00066 0.00326 0.00166 -0.01444 0.01133 A33 A34 A35 A36 A37 1 -0.00537 -0.00280 0.01405 -0.00235 -0.00336 A38 A39 A40 A41 A42 1 -0.00336 0.00581 -0.00681 0.01041 -0.00305 A43 A44 A45 A46 A47 1 -0.01076 0.01168 -0.00597 0.00066 0.00326 A48 A49 A50 A51 A52 1 0.00165 -0.01443 0.01134 -0.00539 -0.00280 A53 A54 D1 D2 D3 1 0.01405 -0.00235 0.12283 0.12847 -0.14914 D4 D5 D6 D7 D8 1 -0.14351 -0.07522 0.10046 -0.07215 0.10352 D9 D10 D11 D12 D13 1 0.04305 0.03172 0.02933 0.04944 0.03811 D14 D15 D16 D17 D18 1 0.03572 0.06673 0.07287 0.07181 -0.10946 D19 D20 D21 D22 D23 1 -0.10332 -0.10438 0.12279 0.12846 -0.14922 D24 D25 D26 D27 D28 1 -0.14355 -0.07527 0.10040 -0.07223 0.10343 D29 D30 D31 D32 D33 1 0.04306 0.03172 0.02934 0.04949 0.03815 D34 D35 D36 D37 D38 1 0.03576 0.06681 0.07294 0.07189 -0.10938 D39 D40 D41 D42 D43 1 -0.10326 -0.10431 -0.01136 -0.01209 -0.01830 D44 D45 D46 D47 D48 1 -0.00237 -0.00310 -0.00931 -0.00072 -0.00146 D49 D50 D51 D52 D53 1 -0.00766 -0.03480 -0.03145 -0.02702 -0.02664 D54 D55 D56 D57 D58 1 -0.02329 -0.01886 -0.02202 -0.01867 -0.01424 D59 D60 D61 D62 D63 1 -0.01136 -0.01210 -0.01831 -0.00237 -0.00311 D64 D65 D66 D67 D68 1 -0.00932 -0.00071 -0.00146 -0.00766 -0.03485 D69 D70 D71 D72 D73 1 -0.03148 -0.02706 -0.02667 -0.02330 -0.01888 D74 D75 D76 1 -0.02206 -0.01870 -0.01427 RFO step: Lambda0=2.249027673D-06 Lambda=-2.49954954D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098488 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64032 0.00041 0.00000 -0.00022 -0.00022 2.64010 R2 3.87382 -0.00008 0.00000 0.00880 0.00880 3.88262 R3 2.05464 0.00008 0.00000 -0.00007 -0.00007 2.05457 R4 2.05775 0.00006 0.00000 0.00000 0.00000 2.05776 R5 4.55985 -0.00006 0.00000 0.00323 0.00323 4.56308 R6 4.75035 -0.00002 0.00000 0.00678 0.00678 4.75713 R7 2.68033 0.00006 0.00000 0.00048 0.00048 2.68081 R8 2.86566 -0.00002 0.00000 0.00001 0.00002 2.86568 R9 3.74584 0.00020 0.00000 0.00174 0.00174 3.74758 R10 2.89738 -0.00001 0.00000 -0.00010 -0.00010 2.89728 R11 2.05816 0.00002 0.00000 0.00000 0.00000 2.05815 R12 4.44920 0.00000 0.00000 0.00104 0.00104 4.45025 R13 2.64032 0.00041 0.00000 -0.00023 -0.00023 2.64009 R14 4.55974 -0.00005 0.00000 0.00333 0.00333 4.56307 R15 4.75044 -0.00002 0.00000 0.00670 0.00670 4.75714 R16 2.05464 0.00008 0.00000 -0.00007 -0.00007 2.05457 R17 2.05775 0.00006 0.00000 0.00000 0.00000 2.05776 R18 2.68032 0.00006 0.00000 0.00048 0.00048 2.68081 R19 2.86566 -0.00002 0.00000 0.00002 0.00002 2.86568 R20 2.89738 -0.00001 0.00000 -0.00010 -0.00010 2.89728 R21 4.44923 0.00000 0.00000 0.00101 0.00101 4.45024 R22 2.05816 0.00002 0.00000 0.00000 0.00000 2.05815 R23 2.92074 0.00001 0.00000 0.00002 0.00002 2.92076 R24 2.08895 -0.00003 0.00000 -0.00015 -0.00015 2.08880 R25 2.06968 0.00001 0.00000 -0.00001 -0.00001 2.06967 R26 2.94015 0.00001 0.00000 0.00003 0.00003 2.94018 R27 2.07114 0.00000 0.00000 -0.00001 -0.00001 2.07113 R28 2.06913 -0.00001 0.00000 -0.00002 -0.00002 2.06911 R29 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 R30 2.07061 0.00001 0.00000 0.00003 0.00003 2.07064 R31 2.92075 0.00001 0.00000 0.00002 0.00002 2.92076 R32 2.08894 -0.00003 0.00000 -0.00014 -0.00014 2.08880 R33 2.06968 0.00001 0.00000 -0.00001 -0.00001 2.06967 R34 2.94016 0.00001 0.00000 0.00002 0.00002 2.94018 R35 2.07114 0.00000 0.00000 -0.00001 -0.00001 2.07113 R36 2.06913 -0.00001 0.00000 -0.00002 -0.00002 2.06911 R37 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 R38 2.07061 0.00001 0.00000 0.00003 0.00003 2.07064 A1 2.06868 -0.00001 0.00000 0.00082 0.00082 2.06950 A2 2.07662 -0.00003 0.00000 0.00059 0.00059 2.07721 A3 1.98191 0.00004 0.00000 0.00141 0.00141 1.98331 A4 2.13600 0.00004 0.00000 0.00069 0.00069 2.13669 A5 2.18479 0.00000 0.00000 0.00039 0.00039 2.18518 A6 1.90220 -0.00003 0.00000 -0.00011 -0.00011 1.90209 A7 1.91121 0.00003 0.00000 0.00009 0.00009 1.91130 A8 2.08501 0.00000 0.00000 0.00017 0.00017 2.08517 A9 2.05819 0.00000 0.00000 0.00032 0.00032 2.05851 A10 2.06869 -0.00001 0.00000 0.00081 0.00080 2.06950 A11 2.07662 -0.00003 0.00000 0.00059 0.00059 2.07721 A12 1.98191 0.00004 0.00000 0.00141 0.00140 1.98331 A13 2.13600 0.00004 0.00000 0.00069 0.00069 2.13669 A14 2.18479 0.00000 0.00000 0.00040 0.00039 2.18518 A15 1.90220 -0.00003 0.00000 -0.00011 -0.00011 1.90209 A16 1.91121 0.00003 0.00000 0.00009 0.00009 1.91130 A17 2.08501 0.00000 0.00000 0.00017 0.00017 2.08517 A18 2.05819 0.00000 0.00000 0.00033 0.00032 2.05852 A19 1.80417 0.00002 0.00000 0.00001 0.00001 1.80418 A20 1.92376 -0.00002 0.00000 -0.00029 -0.00029 1.92348 A21 1.97626 -0.00001 0.00000 -0.00005 -0.00005 1.97621 A22 1.93203 0.00000 0.00000 -0.00011 -0.00011 1.93192 A23 1.97012 0.00000 0.00000 0.00010 0.00010 1.97022 A24 1.85888 0.00001 0.00000 0.00030 0.00030 1.85919 A25 1.83846 0.00001 0.00000 -0.00002 -0.00002 1.83843 A26 1.90533 0.00000 0.00000 -0.00005 -0.00005 1.90528 A27 1.97022 0.00000 0.00000 0.00001 0.00001 1.97022 A28 1.91039 0.00000 0.00000 -0.00001 -0.00001 1.91038 A29 1.96704 -0.00001 0.00000 -0.00002 -0.00002 1.96702 A30 1.87179 0.00000 0.00000 0.00009 0.00009 1.87188 A31 1.82405 -0.00001 0.00000 -0.00008 -0.00008 1.82398 A32 1.94681 -0.00001 0.00000 -0.00010 -0.00010 1.94671 A33 1.95147 0.00001 0.00000 0.00014 0.00014 1.95161 A34 1.94213 0.00001 0.00000 -0.00003 -0.00003 1.94210 A35 1.94697 0.00001 0.00000 0.00005 0.00005 1.94702 A36 1.85472 0.00000 0.00000 0.00002 0.00002 1.85474 A37 1.80418 0.00002 0.00000 0.00000 0.00000 1.80417 A38 1.92376 -0.00002 0.00000 -0.00028 -0.00028 1.92348 A39 1.97625 -0.00001 0.00000 -0.00005 -0.00005 1.97621 A40 1.93203 0.00000 0.00000 -0.00011 -0.00011 1.93192 A41 1.97012 0.00000 0.00000 0.00010 0.00010 1.97022 A42 1.85888 0.00001 0.00000 0.00030 0.00030 1.85919 A43 1.83846 0.00001 0.00000 -0.00003 -0.00003 1.83843 A44 1.90534 0.00000 0.00000 -0.00006 -0.00006 1.90528 A45 1.97021 0.00000 0.00000 0.00002 0.00002 1.97023 A46 1.91038 0.00000 0.00000 -0.00001 -0.00001 1.91038 A47 1.96704 -0.00001 0.00000 -0.00002 -0.00002 1.96702 A48 1.87179 0.00000 0.00000 0.00010 0.00010 1.87188 A49 1.82406 -0.00001 0.00000 -0.00008 -0.00008 1.82398 A50 1.94682 -0.00001 0.00000 -0.00010 -0.00010 1.94671 A51 1.95146 0.00001 0.00000 0.00015 0.00015 1.95161 A52 1.94214 0.00001 0.00000 -0.00004 -0.00004 1.94210 A53 1.94697 0.00001 0.00000 0.00005 0.00005 1.94702 A54 1.85472 0.00000 0.00000 0.00002 0.00002 1.85474 D1 0.66878 -0.00003 0.00000 -0.00478 -0.00479 0.66400 D2 -2.87948 0.00000 0.00000 -0.00164 -0.00164 -2.88112 D3 -3.08038 -0.00001 0.00000 0.00064 0.00064 -3.07975 D4 -0.34546 0.00002 0.00000 0.00378 0.00378 -0.34168 D5 3.11012 0.00001 0.00000 0.00200 0.00200 3.11213 D6 -0.72229 0.00004 0.00000 0.00287 0.00287 -0.71943 D7 0.31748 -0.00002 0.00000 -0.00077 -0.00077 0.31671 D8 2.76825 0.00001 0.00000 0.00010 0.00010 2.76834 D9 3.00640 -0.00002 0.00000 -0.00278 -0.00278 3.00363 D10 -1.21135 -0.00002 0.00000 -0.00303 -0.00303 -1.21438 D11 0.86882 -0.00002 0.00000 -0.00288 -0.00288 0.86594 D12 -0.49624 0.00002 0.00000 0.00016 0.00016 -0.49608 D13 1.56919 0.00002 0.00000 -0.00010 -0.00010 1.56910 D14 -2.63382 0.00002 0.00000 0.00006 0.00006 -2.63376 D15 -0.00484 0.00001 0.00000 0.00105 0.00105 -0.00379 D16 -2.10519 0.00001 0.00000 0.00119 0.00119 -2.10400 D17 2.10383 0.00001 0.00000 0.00114 0.00114 2.10496 D18 -2.46759 -0.00002 0.00000 0.00027 0.00027 -2.46732 D19 1.71525 -0.00002 0.00000 0.00041 0.00041 1.71565 D20 -0.35893 -0.00001 0.00000 0.00036 0.00036 -0.35857 D21 0.66883 -0.00003 0.00000 -0.00483 -0.00483 0.66400 D22 -2.87943 0.00001 0.00000 -0.00169 -0.00169 -2.88112 D23 -3.08031 -0.00001 0.00000 0.00056 0.00056 -3.07975 D24 -0.34538 0.00002 0.00000 0.00370 0.00370 -0.34168 D25 3.11018 0.00001 0.00000 0.00195 0.00195 3.11213 D26 -0.72224 0.00004 0.00000 0.00282 0.00282 -0.71942 D27 0.31753 -0.00002 0.00000 -0.00082 -0.00082 0.31671 D28 2.76830 0.00001 0.00000 0.00006 0.00006 2.76835 D29 3.00641 -0.00002 0.00000 -0.00279 -0.00279 3.00362 D30 -1.21134 -0.00002 0.00000 -0.00305 -0.00305 -1.21439 D31 0.86883 -0.00002 0.00000 -0.00289 -0.00289 0.86594 D32 -0.49623 0.00002 0.00000 0.00014 0.00014 -0.49609 D33 1.56920 0.00002 0.00000 -0.00011 -0.00011 1.56909 D34 -2.63381 0.00002 0.00000 0.00004 0.00004 -2.63377 D35 -0.00493 0.00001 0.00000 0.00115 0.00115 -0.00378 D36 -2.10530 0.00001 0.00000 0.00130 0.00130 -2.10399 D37 2.10372 0.00001 0.00000 0.00124 0.00124 2.10497 D38 -2.46768 -0.00002 0.00000 0.00035 0.00035 -2.46733 D39 1.71514 -0.00002 0.00000 0.00051 0.00051 1.71565 D40 -0.35902 -0.00001 0.00000 0.00045 0.00045 -0.35858 D41 0.47409 0.00000 0.00000 0.00057 0.00057 0.47466 D42 -1.57583 -0.00001 0.00000 0.00062 0.00062 -1.57521 D43 2.62743 -0.00001 0.00000 0.00053 0.00053 2.62797 D44 -1.58559 0.00001 0.00000 0.00095 0.00095 -1.58464 D45 2.64768 0.00001 0.00000 0.00100 0.00100 2.64868 D46 0.56776 0.00001 0.00000 0.00091 0.00091 0.56867 D47 2.61575 0.00000 0.00000 0.00057 0.00057 2.61632 D48 0.56583 0.00000 0.00000 0.00062 0.00062 0.56645 D49 -1.51409 -0.00001 0.00000 0.00053 0.00053 -1.51355 D50 -0.29734 0.00000 0.00000 -0.00094 -0.00094 -0.29829 D51 1.80613 -0.00001 0.00000 -0.00112 -0.00112 1.80500 D52 -2.40900 0.00000 0.00000 -0.00109 -0.00109 -2.41008 D53 1.74915 0.00000 0.00000 -0.00102 -0.00102 1.74813 D54 -2.43056 -0.00001 0.00000 -0.00120 -0.00120 -2.43176 D55 -0.36250 0.00000 0.00000 -0.00116 -0.00116 -0.36367 D56 -2.45271 0.00001 0.00000 -0.00093 -0.00093 -2.45364 D57 -0.34924 -0.00001 0.00000 -0.00111 -0.00111 -0.35035 D58 1.71882 0.00000 0.00000 -0.00107 -0.00107 1.71775 D59 0.47402 0.00000 0.00000 0.00064 0.00064 0.47466 D60 -1.57590 -0.00001 0.00000 0.00070 0.00070 -1.57521 D61 2.62737 -0.00001 0.00000 0.00060 0.00060 2.62797 D62 -1.58565 0.00001 0.00000 0.00102 0.00102 -1.58463 D63 2.64761 0.00001 0.00000 0.00108 0.00108 2.64869 D64 0.56770 0.00001 0.00000 0.00099 0.00099 0.56868 D65 2.61569 0.00000 0.00000 0.00064 0.00064 2.61633 D66 0.56577 0.00000 0.00000 0.00070 0.00070 0.56646 D67 -1.51415 -0.00001 0.00000 0.00060 0.00060 -1.51354 D68 -0.29725 0.00000 0.00000 -0.00104 -0.00104 -0.29829 D69 1.80624 -0.00001 0.00000 -0.00124 -0.00124 1.80500 D70 -2.40889 0.00000 0.00000 -0.00120 -0.00120 -2.41009 D71 1.74926 0.00000 0.00000 -0.00113 -0.00113 1.74812 D72 -2.43044 -0.00001 0.00000 -0.00133 -0.00133 -2.43177 D73 -0.36238 0.00000 0.00000 -0.00129 -0.00129 -0.36367 D74 -2.45262 0.00001 0.00000 -0.00103 -0.00103 -2.45365 D75 -0.34913 -0.00001 0.00000 -0.00123 -0.00123 -0.35036 D76 1.71893 0.00000 0.00000 -0.00119 -0.00119 1.71774 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003658 0.001800 NO RMS Displacement 0.000985 0.001200 YES Predicted change in Energy=-1.251615D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009490 -0.025494 0.006006 2 6 0 -0.002765 -0.002057 1.402871 3 6 0 1.198347 0.006298 2.157690 4 6 0 0.837872 1.786843 -0.461721 5 6 0 2.034798 1.746808 0.257718 6 6 0 2.069466 1.721422 1.675690 7 6 0 -1.136397 0.503288 2.274155 8 6 0 -0.691238 0.112966 3.701869 9 6 0 0.863387 0.075189 3.652240 10 6 0 3.359709 1.238813 -0.277243 11 6 0 4.361814 1.609189 0.839668 12 6 0 3.524707 1.637082 2.150857 13 1 0 0.737823 -0.625319 -0.507614 14 1 0 -0.962229 0.027990 -0.518560 15 1 0 0.018471 2.387668 -0.074856 16 1 0 0.873710 1.745995 -1.549282 17 1 0 -1.073384 -0.886938 3.937168 18 1 0 -1.229900 1.600686 2.180529 19 1 0 -2.110598 0.083316 2.002005 20 1 0 2.029285 -0.626776 1.849535 21 1 0 1.298545 0.966459 4.122000 22 1 0 1.262831 -0.786128 4.199248 23 1 0 -1.073100 0.795204 4.468417 24 1 0 4.766127 2.608787 0.643337 25 1 0 5.211225 0.920505 0.895181 26 1 0 3.319639 0.143255 -0.418446 27 1 0 3.626647 1.668524 -1.248635 28 1 0 3.699978 0.737397 2.754386 29 1 0 3.796443 2.489147 2.783934 30 1 0 1.384123 2.352491 2.239833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397078 0.000000 3 C 2.467717 1.418623 0.000000 4 C 2.054594 2.717267 3.187726 0.000000 5 C 2.717264 2.919173 2.709044 1.397078 0.000000 6 C 3.187729 2.709049 1.983134 2.467717 1.418623 7 C 2.587282 1.516453 2.389893 3.609746 3.958388 8 C 3.760765 2.402626 2.442621 4.740836 4.686458 9 C 3.750610 2.411606 1.533175 4.455904 3.960972 10 C 3.609737 3.958380 3.481304 2.587282 1.516453 11 C 4.740832 4.686456 3.783381 3.760764 2.402626 12 C 4.455905 3.960974 2.841030 3.750610 2.411606 13 H 1.087232 2.141700 2.777565 2.414672 2.809780 14 H 1.088918 2.147876 3.439604 2.517371 3.541061 15 H 2.414678 2.809789 3.470921 1.087232 2.141701 16 H 2.517367 3.541059 4.107746 1.088918 2.147877 17 H 4.162691 2.889965 3.020791 5.491105 5.489606 18 H 2.976979 2.163191 2.904991 3.360330 3.791676 19 H 2.900087 2.192991 3.313500 4.203026 4.795211 20 H 2.813671 2.172328 1.089128 3.547806 2.857939 21 H 4.431290 3.166243 2.188713 4.679289 4.010448 22 H 4.447543 3.168000 2.190903 5.340918 4.748406 23 H 4.660250 3.343473 3.334862 5.379724 5.319264 24 H 5.491097 5.489602 4.668540 4.162684 2.889960 25 H 5.379722 5.319264 4.304985 4.660251 3.343475 26 H 3.360318 3.791659 3.339927 2.976982 2.163191 27 H 4.203013 4.795202 4.501409 2.900086 2.192991 28 H 4.679289 4.010448 2.673707 4.431290 3.166242 29 H 5.340920 4.748412 3.647852 4.447544 3.168001 30 H 3.547809 2.857947 2.354969 2.813671 2.172329 6 7 8 9 10 6 C 0.000000 7 C 3.481316 0.000000 8 C 3.783387 1.545602 0.000000 9 C 2.841031 2.466074 1.555875 0.000000 10 C 2.389892 5.221646 5.788871 4.798592 0.000000 11 C 2.442620 5.788877 5.997017 4.743703 1.545602 12 C 1.533175 4.798601 4.743706 3.431659 2.466073 13 H 3.470919 3.539024 4.506331 4.220292 3.225266 14 H 4.107751 2.838221 4.229974 4.553095 4.494827 15 H 2.777566 3.225284 4.465603 4.466843 3.539025 16 H 3.439604 4.494832 5.717554 5.463289 2.838223 17 H 4.668547 2.168481 1.095997 2.181274 6.475523 18 H 3.339948 1.105347 2.194982 2.979081 5.218821 19 H 4.501422 1.095221 2.214723 3.401165 6.037748 20 H 2.354967 3.388051 3.373366 2.258721 3.126281 21 H 2.673710 3.091601 2.205492 1.097451 4.865790 22 H 3.647850 3.335396 2.207745 1.095738 5.341934 23 H 4.304988 2.214500 1.094927 2.221384 6.509061 24 H 3.020787 6.475529 6.735471 5.541119 2.168481 25 H 3.334863 6.509066 6.585490 5.217244 2.214500 26 H 2.904987 5.218810 5.750221 4.754818 1.105347 27 H 3.313501 6.037749 6.750658 5.847470 1.095221 28 H 2.188712 4.865794 4.535462 3.048100 3.091597 29 H 2.190904 5.341949 5.160244 3.896661 3.335397 30 H 1.089128 3.126300 3.385283 2.729865 3.388051 11 12 13 14 15 11 C 0.000000 12 C 1.555875 0.000000 13 H 4.465592 4.466838 0.000000 14 H 5.717553 5.463292 1.821293 0.000000 15 H 4.506330 4.220292 3.127753 2.593593 0.000000 16 H 4.229973 4.553095 2.593582 2.717462 1.821293 17 H 6.735469 5.541121 4.806766 4.550051 5.292592 18 H 5.750239 4.754838 4.006637 3.135299 2.695279 19 H 6.750662 5.847478 3.861846 2.770390 3.762489 20 H 3.385272 2.729860 2.687755 3.871143 4.102868 21 H 4.535464 3.048104 4.927625 5.246582 4.612160 22 H 5.160235 3.896657 4.738780 5.279336 5.467118 23 H 6.585491 5.217247 5.482537 5.046866 4.936477 24 H 1.095997 2.181273 5.292576 6.389412 4.806759 25 H 1.094927 2.221384 4.936470 6.395841 5.482538 26 H 2.194981 2.979075 2.695261 4.284589 4.006638 27 H 2.214723 3.401166 3.762464 4.927692 3.861847 28 H 2.205492 1.097451 4.612158 5.740349 4.927626 29 H 2.207745 1.095738 5.467114 6.293546 4.738781 30 H 3.373367 2.258722 4.102867 4.303186 2.687755 16 17 18 19 20 16 H 0.000000 17 H 6.389417 0.000000 18 H 4.284597 3.049353 0.000000 19 H 4.927700 2.400429 1.763494 0.000000 20 H 4.303179 3.748660 3.961493 4.203107 0.000000 21 H 5.740349 3.015840 3.250321 4.110544 2.869927 22 H 6.293541 2.353030 3.998227 4.118717 2.476690 23 H 6.395840 1.764038 2.430601 2.768822 4.301786 24 H 4.550044 7.561039 6.271488 7.450727 4.406142 25 H 5.046868 7.212271 6.603245 7.452183 3.664644 26 H 3.135305 6.271469 5.438481 5.945557 2.720606 27 H 2.770389 7.450721 5.945571 6.782000 4.173563 28 H 5.246582 5.179038 5.037686 5.895481 2.339004 29 H 5.279337 6.036814 5.139804 6.425929 3.702016 30 H 3.871143 4.406154 2.720633 4.173583 3.073206 21 22 23 24 25 21 H 0.000000 22 H 1.754653 0.000000 23 H 2.402922 2.833662 0.000000 24 H 5.179041 6.036807 7.212274 0.000000 25 H 5.071838 5.423954 7.230246 1.764038 0.000000 26 H 5.037672 5.139777 6.603228 3.049354 2.430603 27 H 5.895480 6.425914 7.452181 2.400431 2.768820 28 H 2.773035 3.216900 5.071836 3.015841 2.402923 29 H 3.216908 4.376041 5.423963 2.353031 2.833660 30 H 2.339008 3.702019 3.664652 3.748658 4.301788 26 27 28 29 30 26 H 0.000000 27 H 1.763495 0.000000 28 H 3.250311 4.110541 0.000000 29 H 3.998223 4.118721 1.754653 0.000000 30 H 3.961488 4.203110 2.869926 2.476693 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736425 1.949941 -0.716249 2 6 0 -1.379130 0.732588 -0.477904 3 6 0 -0.734848 -0.517258 -0.665730 4 6 0 0.736425 1.949941 0.716255 5 6 0 1.379130 0.732589 0.477906 6 6 0 0.734852 -0.517258 0.665737 7 6 0 -2.574297 0.539128 0.435209 8 6 0 -2.993699 -0.924610 0.169765 9 6 0 -1.692880 -1.650291 -0.279681 10 6 0 2.574290 0.539128 -0.435218 11 6 0 2.993699 -0.924606 -0.169769 12 6 0 1.692884 -1.650291 0.279684 13 1 0 -0.058101 2.022853 -1.562792 14 1 0 -1.264008 2.877279 -0.498435 15 1 0 0.058107 2.022853 1.562801 16 1 0 1.264005 2.877279 0.498436 17 1 0 -3.724848 -0.947030 -0.646402 18 1 0 -2.274375 0.674215 1.490476 19 1 0 -3.382001 1.254442 0.246927 20 1 0 -0.093695 -0.664509 -1.533740 21 1 0 -1.281604 -2.267673 0.529078 22 1 0 -1.880107 -2.329108 -1.119202 23 1 0 -3.462636 -1.397479 1.038878 24 1 0 3.724849 -0.947019 0.646396 25 1 0 3.462635 -1.397478 -1.038881 26 1 0 2.274356 0.674207 -1.490483 27 1 0 3.381993 1.254446 -0.246950 28 1 0 1.281605 -2.267673 -0.529073 29 1 0 1.880116 -2.329107 1.119204 30 1 0 0.093701 -0.664510 1.533748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5957445 0.7540056 0.5780618 Standard basis: 6-31+G(d,p) (6D, 7F) There are 318 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 318 basis functions, 510 primitive gaussians, 318 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 728.7481338402 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 318 RedAO= T NBF= 318 NBsUse= 318 1.00D-06 NBFU= 318 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -468.067282932 A.U. after 10 cycles Convg = 0.8003D-08 -V/T = 2.0100 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012767 0.000001989 0.000007714 2 6 -0.000005139 0.000002472 0.000004023 3 6 0.000001119 -0.000002811 0.000003275 4 6 0.000013072 -0.000002198 -0.000007291 5 6 0.000006281 -0.000002174 -0.000002505 6 6 0.000002054 0.000002318 0.000002503 7 6 0.000002045 0.000004157 -0.000000269 8 6 -0.000000316 0.000002992 -0.000000723 9 6 -0.000001868 -0.000001722 -0.000000944 10 6 -0.000001360 -0.000003956 0.000001563 11 6 -0.000000478 -0.000002979 -0.000000727 12 6 0.000000099 0.000001691 -0.000002060 13 1 0.000008233 0.000005722 -0.000004969 14 1 -0.000003933 0.000001487 -0.000000383 15 1 -0.000008607 -0.000005839 0.000004619 16 1 0.000001803 -0.000001327 -0.000003566 17 1 -0.000001918 0.000003140 0.000001083 18 1 -0.000001218 0.000003188 -0.000000765 19 1 -0.000000805 0.000002136 0.000000671 20 1 0.000000320 0.000001002 0.000000926 21 1 0.000000215 0.000001076 -0.000000845 22 1 -0.000001393 0.000001959 0.000001179 23 1 0.000000264 0.000002935 0.000000247 24 1 0.000001935 -0.000003160 -0.000001134 25 1 0.000000035 -0.000002938 0.000000332 26 1 -0.000000094 -0.000003129 -0.000001471 27 1 0.000000982 -0.000002146 -0.000000407 28 1 -0.000000830 -0.000001025 -0.000000240 29 1 0.000001687 -0.000001936 -0.000000616 30 1 0.000000584 -0.000000925 0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013072 RMS 0.000003432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011181 RMS 0.000002051 Search for a saddle point. Step number 3 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02591 0.00090 0.00093 0.00366 0.00614 Eigenvalues --- 0.00682 0.01653 0.01795 0.01853 0.01951 Eigenvalues --- 0.02070 0.02543 0.02833 0.02914 0.03134 Eigenvalues --- 0.03289 0.03627 0.04023 0.04237 0.04246 Eigenvalues --- 0.04561 0.04593 0.04705 0.04726 0.05329 Eigenvalues --- 0.05479 0.05488 0.06046 0.06187 0.06318 Eigenvalues --- 0.06813 0.06924 0.07194 0.07326 0.07491 Eigenvalues --- 0.07746 0.09309 0.09357 0.09404 0.09508 Eigenvalues --- 0.09909 0.10092 0.10544 0.11574 0.12074 Eigenvalues --- 0.14744 0.16382 0.16893 0.19967 0.20269 Eigenvalues --- 0.22304 0.22348 0.22446 0.23402 0.24104 Eigenvalues --- 0.24849 0.25219 0.28224 0.28994 0.29025 Eigenvalues --- 0.29570 0.30508 0.31329 0.31429 0.31687 Eigenvalues --- 0.32661 0.32667 0.33249 0.33251 0.33666 Eigenvalues --- 0.33723 0.33749 0.33792 0.33832 0.34223 Eigenvalues --- 0.34239 0.35102 0.36979 0.38050 0.42152 Eigenvalues --- 0.42371 0.44983 0.45798 1.194261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.09676 -0.40443 0.01023 0.01388 -0.11493 R6 R7 R8 R9 R10 1 -0.25357 -0.10093 0.00150 0.46750 -0.02476 R11 R12 R13 R14 R15 1 -0.01170 0.15858 0.09677 -0.11505 -0.25344 R16 R17 R18 R19 R20 1 0.01023 0.01389 -0.10093 0.00151 -0.02476 R21 R22 R23 R24 R25 1 0.15834 -0.01172 -0.00062 0.00134 0.00108 R26 R27 R28 R29 R30 1 -0.00119 -0.00024 0.00029 0.00479 0.00114 R31 R32 R33 R34 R35 1 -0.00063 0.00132 0.00108 -0.00119 -0.00024 R36 R37 R38 A1 A2 1 0.00029 0.00478 0.00114 -0.05676 -0.06265 A3 A4 A5 A6 A7 1 -0.02990 0.01260 -0.02424 0.01235 0.03393 A8 A9 A10 A11 A12 1 0.04888 0.04127 -0.05674 -0.06266 -0.02992 A13 A14 A15 A16 A17 1 0.01263 -0.02426 0.01236 0.03393 0.04892 A18 A19 A20 A21 A22 1 0.04128 -0.00332 -0.00353 0.00586 -0.00704 A23 A24 A25 A26 A27 1 0.01061 -0.00296 -0.01081 0.01170 -0.00603 A28 A29 A30 A31 A32 1 0.00066 0.00328 0.00173 -0.01454 0.01150 A33 A34 A35 A36 A37 1 -0.00550 -0.00273 0.01399 -0.00229 -0.00332 A38 A39 A40 A41 A42 1 -0.00352 0.00585 -0.00705 0.01060 -0.00296 A43 A44 A45 A46 A47 1 -0.01082 0.01172 -0.00604 0.00066 0.00328 A48 A49 A50 A51 A52 1 0.00173 -0.01454 0.01151 -0.00551 -0.00273 A53 A54 D1 D2 D3 1 0.01399 -0.00229 0.12463 0.12990 -0.14971 D4 D5 D6 D7 D8 1 -0.14444 -0.07537 0.09982 -0.07212 0.10306 D9 D10 D11 D12 D13 1 0.04331 0.03165 0.02929 0.04934 0.03768 D14 D15 D16 D17 D18 1 0.03532 0.06676 0.07277 0.07161 -0.10884 D19 D20 D21 D22 D23 1 -0.10282 -0.10398 0.12455 0.12987 -0.14981 D24 D25 D26 D27 D28 1 -0.14449 -0.07541 0.09983 -0.07219 0.10304 D29 D30 D31 D32 D33 1 0.04329 0.03163 0.02928 0.04937 0.03770 D34 D35 D36 D37 D38 1 0.03535 0.06683 0.07285 0.07170 -0.10882 D39 D40 D41 D42 D43 1 -0.10281 -0.10396 -0.01125 -0.01197 -0.01825 D44 D45 D46 D47 D48 1 -0.00198 -0.00270 -0.00898 -0.00041 -0.00113 D49 D50 D51 D52 D53 1 -0.00741 -0.03485 -0.03132 -0.02681 -0.02668 D54 D55 D56 D57 D58 1 -0.02314 -0.01864 -0.02196 -0.01843 -0.01392 D59 D60 D61 D62 D63 1 -0.01123 -0.01196 -0.01824 -0.00197 -0.00270 D64 D65 D66 D67 D68 1 -0.00898 -0.00040 -0.00112 -0.00741 -0.03491 D69 D70 D71 D72 D73 1 -0.03137 -0.02686 -0.02672 -0.02318 -0.01867 D74 D75 D76 1 -0.02200 -0.01846 -0.01396 RFO step: Lambda0=2.183909078D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64010 0.00000 0.00000 -0.00001 -0.00001 2.64008 R2 3.88262 0.00000 0.00000 0.00021 0.00021 3.88283 R3 2.05457 0.00001 0.00000 0.00001 0.00001 2.05458 R4 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R5 4.56308 -0.00001 0.00000 -0.00011 -0.00011 4.56297 R6 4.75713 0.00000 0.00000 0.00019 0.00019 4.75732 R7 2.68081 0.00000 0.00000 -0.00002 -0.00002 2.68079 R8 2.86568 0.00000 0.00000 0.00000 0.00000 2.86568 R9 3.74758 0.00001 0.00000 0.00030 0.00030 3.74788 R10 2.89728 0.00000 0.00000 -0.00002 -0.00002 2.89726 R11 2.05815 0.00000 0.00000 -0.00001 -0.00001 2.05815 R12 4.45025 0.00000 0.00000 0.00015 0.00015 4.45039 R13 2.64009 0.00000 0.00000 -0.00001 -0.00001 2.64008 R14 4.56307 -0.00001 0.00000 -0.00010 -0.00010 4.56297 R15 4.75714 0.00000 0.00000 0.00018 0.00018 4.75732 R16 2.05457 0.00001 0.00000 0.00001 0.00001 2.05458 R17 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R18 2.68081 0.00000 0.00000 -0.00002 -0.00002 2.68079 R19 2.86568 0.00000 0.00000 0.00000 0.00000 2.86568 R20 2.89728 0.00000 0.00000 -0.00002 -0.00002 2.89726 R21 4.45024 0.00000 0.00000 0.00015 0.00015 4.45039 R22 2.05815 0.00000 0.00000 -0.00001 -0.00001 2.05815 R23 2.92076 0.00000 0.00000 0.00000 0.00000 2.92077 R24 2.08880 0.00000 0.00000 0.00000 0.00000 2.08880 R25 2.06967 0.00000 0.00000 0.00000 0.00000 2.06967 R26 2.94018 0.00000 0.00000 0.00000 0.00000 2.94018 R27 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 R28 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R29 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 R30 2.07064 0.00000 0.00000 0.00000 0.00000 2.07065 R31 2.92076 0.00000 0.00000 0.00001 0.00001 2.92077 R32 2.08880 0.00000 0.00000 0.00000 0.00000 2.08880 R33 2.06967 0.00000 0.00000 0.00000 0.00000 2.06967 R34 2.94018 0.00000 0.00000 0.00000 0.00000 2.94018 R35 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 R36 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R37 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 R38 2.07064 0.00000 0.00000 0.00000 0.00000 2.07065 A1 2.06950 0.00000 0.00000 0.00004 0.00004 2.06954 A2 2.07721 0.00000 0.00000 0.00002 0.00002 2.07723 A3 1.98331 0.00000 0.00000 0.00004 0.00004 1.98336 A4 2.13669 0.00000 0.00000 0.00003 0.00003 2.13672 A5 2.18518 0.00000 0.00000 -0.00002 -0.00002 2.18517 A6 1.90209 0.00000 0.00000 0.00001 0.00001 1.90210 A7 1.91130 0.00000 0.00000 0.00002 0.00002 1.91132 A8 2.08517 0.00000 0.00000 0.00005 0.00005 2.08522 A9 2.05851 0.00000 0.00000 0.00003 0.00003 2.05855 A10 2.06950 0.00000 0.00000 0.00004 0.00004 2.06954 A11 2.07721 0.00000 0.00000 0.00002 0.00002 2.07723 A12 1.98331 0.00000 0.00000 0.00004 0.00004 1.98336 A13 2.13669 0.00000 0.00000 0.00003 0.00003 2.13672 A14 2.18518 0.00000 0.00000 -0.00002 -0.00002 2.18517 A15 1.90209 0.00000 0.00000 0.00001 0.00001 1.90210 A16 1.91130 0.00000 0.00000 0.00002 0.00002 1.91132 A17 2.08517 0.00000 0.00000 0.00005 0.00005 2.08522 A18 2.05852 0.00000 0.00000 0.00003 0.00003 2.05855 A19 1.80418 0.00000 0.00000 0.00001 0.00001 1.80419 A20 1.92348 0.00000 0.00000 0.00001 0.00001 1.92349 A21 1.97621 0.00000 0.00000 -0.00002 -0.00002 1.97619 A22 1.93192 0.00000 0.00000 0.00002 0.00002 1.93194 A23 1.97022 0.00000 0.00000 -0.00002 -0.00002 1.97020 A24 1.85919 0.00000 0.00000 -0.00001 -0.00001 1.85918 A25 1.83843 0.00000 0.00000 0.00002 0.00002 1.83845 A26 1.90528 0.00000 0.00000 0.00000 0.00000 1.90529 A27 1.97022 0.00000 0.00000 0.00000 0.00000 1.97022 A28 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A29 1.96702 0.00000 0.00000 -0.00001 -0.00001 1.96701 A30 1.87188 0.00000 0.00000 -0.00001 -0.00001 1.87187 A31 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 A32 1.94671 0.00000 0.00000 0.00000 0.00000 1.94671 A33 1.95161 0.00000 0.00000 0.00000 0.00000 1.95161 A34 1.94210 0.00000 0.00000 0.00001 0.00001 1.94210 A35 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A36 1.85474 0.00000 0.00000 -0.00001 -0.00001 1.85474 A37 1.80417 0.00000 0.00000 0.00001 0.00001 1.80419 A38 1.92348 0.00000 0.00000 0.00001 0.00001 1.92349 A39 1.97621 0.00000 0.00000 -0.00002 -0.00002 1.97619 A40 1.93192 0.00000 0.00000 0.00002 0.00002 1.93194 A41 1.97022 0.00000 0.00000 -0.00002 -0.00002 1.97020 A42 1.85919 0.00000 0.00000 -0.00001 -0.00001 1.85918 A43 1.83843 0.00000 0.00000 0.00002 0.00002 1.83845 A44 1.90528 0.00000 0.00000 0.00000 0.00000 1.90529 A45 1.97023 0.00000 0.00000 0.00000 0.00000 1.97022 A46 1.91038 0.00000 0.00000 0.00000 0.00000 1.91038 A47 1.96702 0.00000 0.00000 -0.00001 -0.00001 1.96701 A48 1.87188 0.00000 0.00000 -0.00001 -0.00001 1.87187 A49 1.82398 0.00000 0.00000 0.00001 0.00001 1.82398 A50 1.94671 0.00000 0.00000 0.00000 0.00000 1.94671 A51 1.95161 0.00000 0.00000 0.00000 0.00000 1.95161 A52 1.94210 0.00000 0.00000 0.00001 0.00001 1.94210 A53 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 A54 1.85474 0.00000 0.00000 -0.00001 -0.00001 1.85474 D1 0.66400 0.00000 0.00000 -0.00022 -0.00022 0.66378 D2 -2.88112 0.00000 0.00000 -0.00014 -0.00014 -2.88126 D3 -3.07975 0.00000 0.00000 -0.00002 -0.00002 -3.07976 D4 -0.34168 0.00000 0.00000 0.00006 0.00006 -0.34162 D5 3.11213 0.00000 0.00000 0.00003 0.00003 3.11216 D6 -0.71943 0.00000 0.00000 0.00017 0.00017 -0.71926 D7 0.31671 0.00000 0.00000 -0.00003 -0.00003 0.31668 D8 2.76834 0.00000 0.00000 0.00011 0.00011 2.76845 D9 3.00363 0.00000 0.00000 0.00001 0.00001 3.00364 D10 -1.21438 0.00000 0.00000 0.00005 0.00005 -1.21433 D11 0.86594 0.00000 0.00000 0.00004 0.00004 0.86598 D12 -0.49608 0.00000 0.00000 0.00009 0.00009 -0.49599 D13 1.56910 0.00000 0.00000 0.00012 0.00012 1.56922 D14 -2.63376 0.00000 0.00000 0.00011 0.00011 -2.63365 D15 -0.00379 0.00000 0.00000 -0.00004 -0.00004 -0.00382 D16 -2.10400 0.00000 0.00000 -0.00005 -0.00005 -2.10404 D17 2.10496 0.00000 0.00000 -0.00004 -0.00004 2.10493 D18 -2.46732 0.00000 0.00000 -0.00018 -0.00018 -2.46750 D19 1.71565 0.00000 0.00000 -0.00019 -0.00019 1.71547 D20 -0.35857 0.00000 0.00000 -0.00018 -0.00018 -0.35875 D21 0.66400 0.00000 0.00000 -0.00022 -0.00022 0.66378 D22 -2.88112 0.00000 0.00000 -0.00013 -0.00013 -2.88125 D23 -3.07975 0.00000 0.00000 -0.00002 -0.00002 -3.07976 D24 -0.34168 0.00000 0.00000 0.00006 0.00006 -0.34161 D25 3.11213 0.00000 0.00000 0.00003 0.00003 3.11216 D26 -0.71942 0.00000 0.00000 0.00016 0.00016 -0.71926 D27 0.31671 0.00000 0.00000 -0.00003 -0.00003 0.31668 D28 2.76835 0.00000 0.00000 0.00010 0.00010 2.76845 D29 3.00362 0.00000 0.00000 0.00002 0.00002 3.00364 D30 -1.21439 0.00000 0.00000 0.00006 0.00006 -1.21433 D31 0.86594 0.00000 0.00000 0.00004 0.00004 0.86598 D32 -0.49609 0.00000 0.00000 0.00009 0.00009 -0.49599 D33 1.56909 0.00000 0.00000 0.00013 0.00013 1.56922 D34 -2.63377 0.00000 0.00000 0.00012 0.00012 -2.63365 D35 -0.00378 0.00000 0.00000 -0.00004 -0.00004 -0.00382 D36 -2.10399 0.00000 0.00000 -0.00005 -0.00005 -2.10404 D37 2.10497 0.00000 0.00000 -0.00004 -0.00004 2.10493 D38 -2.46733 0.00000 0.00000 -0.00017 -0.00017 -2.46750 D39 1.71565 0.00000 0.00000 -0.00018 -0.00018 1.71547 D40 -0.35858 0.00000 0.00000 -0.00017 -0.00017 -0.35875 D41 0.47466 0.00000 0.00000 -0.00011 -0.00011 0.47455 D42 -1.57521 0.00000 0.00000 -0.00012 -0.00012 -1.57533 D43 2.62797 0.00000 0.00000 -0.00011 -0.00011 2.62786 D44 -1.58464 0.00000 0.00000 -0.00014 -0.00014 -1.58478 D45 2.64868 0.00000 0.00000 -0.00015 -0.00015 2.64853 D46 0.56867 0.00000 0.00000 -0.00014 -0.00014 0.56853 D47 2.61632 0.00000 0.00000 -0.00013 -0.00013 2.61619 D48 0.56645 0.00000 0.00000 -0.00014 -0.00014 0.56631 D49 -1.51355 0.00000 0.00000 -0.00013 -0.00013 -1.51368 D50 -0.29829 0.00000 0.00000 0.00009 0.00009 -0.29820 D51 1.80500 0.00000 0.00000 0.00009 0.00009 1.80510 D52 -2.41008 0.00000 0.00000 0.00008 0.00008 -2.41000 D53 1.74813 0.00000 0.00000 0.00010 0.00010 1.74823 D54 -2.43176 0.00000 0.00000 0.00010 0.00010 -2.43166 D55 -0.36367 0.00000 0.00000 0.00009 0.00009 -0.36357 D56 -2.45364 0.00000 0.00000 0.00008 0.00008 -2.45356 D57 -0.35035 0.00000 0.00000 0.00009 0.00009 -0.35026 D58 1.71775 0.00000 0.00000 0.00008 0.00008 1.71783 D59 0.47466 0.00000 0.00000 -0.00011 -0.00011 0.47455 D60 -1.57521 0.00000 0.00000 -0.00013 -0.00013 -1.57533 D61 2.62797 0.00000 0.00000 -0.00011 -0.00011 2.62786 D62 -1.58463 0.00000 0.00000 -0.00015 -0.00015 -1.58478 D63 2.64869 0.00000 0.00000 -0.00016 -0.00016 2.64853 D64 0.56868 0.00000 0.00000 -0.00015 -0.00015 0.56853 D65 2.61633 0.00000 0.00000 -0.00014 -0.00014 2.61619 D66 0.56646 0.00000 0.00000 -0.00015 -0.00015 0.56631 D67 -1.51354 0.00000 0.00000 -0.00014 -0.00014 -1.51368 D68 -0.29829 0.00000 0.00000 0.00009 0.00009 -0.29820 D69 1.80500 0.00000 0.00000 0.00010 0.00010 1.80509 D70 -2.41009 0.00000 0.00000 0.00009 0.00009 -2.41000 D71 1.74812 0.00000 0.00000 0.00010 0.00010 1.74823 D72 -2.43177 0.00000 0.00000 0.00011 0.00011 -2.43166 D73 -0.36367 0.00000 0.00000 0.00010 0.00010 -0.36357 D74 -2.45365 0.00000 0.00000 0.00009 0.00009 -2.45356 D75 -0.35036 0.00000 0.00000 0.00009 0.00009 -0.35026 D76 1.71774 0.00000 0.00000 0.00008 0.00008 1.71783 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.741979D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3971 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0546 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0889 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4147 -DE/DX = 0.0 ! ! R6 R(1,16) 2.5174 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4186 -DE/DX = 0.0 ! ! R8 R(2,7) 1.5165 -DE/DX = 0.0 ! ! R9 R(3,6) 1.9831 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5332 -DE/DX = 0.0 ! ! R11 R(3,20) 1.0891 -DE/DX = 0.0 ! ! R12 R(3,30) 2.355 -DE/DX = 0.0 ! ! R13 R(4,5) 1.3971 -DE/DX = 0.0 ! ! R14 R(4,13) 2.4147 -DE/DX = 0.0 ! ! R15 R(4,14) 2.5174 -DE/DX = 0.0 ! ! R16 R(4,15) 1.0872 -DE/DX = 0.0 ! ! R17 R(4,16) 1.0889 -DE/DX = 0.0 ! ! R18 R(5,6) 1.4186 -DE/DX = 0.0 ! ! R19 R(5,10) 1.5165 -DE/DX = 0.0 ! ! R20 R(6,12) 1.5332 -DE/DX = 0.0 ! ! R21 R(6,20) 2.355 -DE/DX = 0.0 ! ! R22 R(6,30) 1.0891 -DE/DX = 0.0 ! ! R23 R(7,8) 1.5456 -DE/DX = 0.0 ! ! R24 R(7,18) 1.1053 -DE/DX = 0.0 ! ! R25 R(7,19) 1.0952 -DE/DX = 0.0 ! ! R26 R(8,9) 1.5559 -DE/DX = 0.0 ! ! R27 R(8,17) 1.096 -DE/DX = 0.0 ! ! R28 R(8,23) 1.0949 -DE/DX = 0.0 ! ! R29 R(9,21) 1.0975 -DE/DX = 0.0 ! ! R30 R(9,22) 1.0957 -DE/DX = 0.0 ! ! R31 R(10,11) 1.5456 -DE/DX = 0.0 ! ! R32 R(10,26) 1.1053 -DE/DX = 0.0 ! ! R33 R(10,27) 1.0952 -DE/DX = 0.0 ! ! R34 R(11,12) 1.5559 -DE/DX = 0.0 ! ! R35 R(11,24) 1.096 -DE/DX = 0.0 ! ! R36 R(11,25) 1.0949 -DE/DX = 0.0 ! ! R37 R(12,28) 1.0975 -DE/DX = 0.0 ! ! R38 R(12,29) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,13) 118.5735 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.0155 -DE/DX = 0.0 ! ! A3 A(13,1,14) 113.6355 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.4234 -DE/DX = 0.0 ! ! A5 A(1,2,7) 125.2018 -DE/DX = 0.0 ! ! A6 A(3,2,7) 108.9817 -DE/DX = 0.0 ! ! A7 A(2,3,9) 109.5094 -DE/DX = 0.0 ! ! A8 A(2,3,20) 119.4716 -DE/DX = 0.0 ! ! A9 A(9,3,20) 117.9442 -DE/DX = 0.0 ! ! A10 A(5,4,15) 118.5735 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.0155 -DE/DX = 0.0 ! ! A12 A(15,4,16) 113.6355 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.4234 -DE/DX = 0.0 ! ! A14 A(4,5,10) 125.2018 -DE/DX = 0.0 ! ! A15 A(6,5,10) 108.9816 -DE/DX = 0.0 ! ! A16 A(5,6,12) 109.5094 -DE/DX = 0.0 ! ! A17 A(5,6,30) 119.4717 -DE/DX = 0.0 ! ! A18 A(12,6,30) 117.9443 -DE/DX = 0.0 ! ! A19 A(2,7,8) 103.3717 -DE/DX = 0.0 ! ! A20 A(2,7,18) 110.2071 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.2284 -DE/DX = 0.0 ! ! A22 A(8,7,18) 110.691 -DE/DX = 0.0 ! ! A23 A(8,7,19) 112.8854 -DE/DX = 0.0 ! ! A24 A(18,7,19) 106.5235 -DE/DX = 0.0 ! ! A25 A(7,8,9) 105.3344 -DE/DX = 0.0 ! ! A26 A(7,8,17) 109.1648 -DE/DX = 0.0 ! ! A27 A(7,8,23) 112.8855 -DE/DX = 0.0 ! ! A28 A(9,8,17) 109.4565 -DE/DX = 0.0 ! ! A29 A(9,8,23) 112.7018 -DE/DX = 0.0 ! ! A30 A(17,8,23) 107.2508 -DE/DX = 0.0 ! ! A31 A(3,9,8) 104.5062 -DE/DX = 0.0 ! ! A32 A(3,9,21) 111.5385 -DE/DX = 0.0 ! ! A33 A(3,9,22) 111.8188 -DE/DX = 0.0 ! ! A34 A(8,9,21) 111.2739 -DE/DX = 0.0 ! ! A35 A(8,9,22) 111.5561 -DE/DX = 0.0 ! ! A36 A(21,9,22) 106.269 -DE/DX = 0.0 ! ! A37 A(5,10,11) 103.3716 -DE/DX = 0.0 ! ! A38 A(5,10,26) 110.2071 -DE/DX = 0.0 ! ! A39 A(5,10,27) 113.2284 -DE/DX = 0.0 ! ! A40 A(11,10,26) 110.691 -DE/DX = 0.0 ! ! A41 A(11,10,27) 112.8854 -DE/DX = 0.0 ! ! A42 A(26,10,27) 106.5236 -DE/DX = 0.0 ! ! A43 A(10,11,12) 105.3343 -DE/DX = 0.0 ! ! A44 A(10,11,24) 109.1647 -DE/DX = 0.0 ! ! A45 A(10,11,25) 112.8856 -DE/DX = 0.0 ! ! A46 A(12,11,24) 109.4565 -DE/DX = 0.0 ! ! A47 A(12,11,25) 112.7019 -DE/DX = 0.0 ! ! A48 A(24,11,25) 107.2509 -DE/DX = 0.0 ! ! A49 A(6,12,11) 104.5061 -DE/DX = 0.0 ! ! A50 A(6,12,28) 111.5384 -DE/DX = 0.0 ! ! A51 A(6,12,29) 111.8189 -DE/DX = 0.0 ! ! A52 A(11,12,28) 111.2739 -DE/DX = 0.0 ! ! A53 A(11,12,29) 111.5561 -DE/DX = 0.0 ! ! A54 A(28,12,29) 106.269 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 38.0443 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -165.0759 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -176.4564 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) -19.5766 -DE/DX = 0.0 ! ! D5 D(1,2,3,9) 178.3117 -DE/DX = 0.0 ! ! D6 D(1,2,3,20) -41.2201 -DE/DX = 0.0 ! ! D7 D(7,2,3,9) 18.1462 -DE/DX = 0.0 ! ! D8 D(7,2,3,20) 158.6144 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) 172.0951 -DE/DX = 0.0 ! ! D10 D(1,2,7,18) -69.579 -DE/DX = 0.0 ! ! D11 D(1,2,7,19) 49.6149 -DE/DX = 0.0 ! ! D12 D(3,2,7,8) -28.4233 -DE/DX = 0.0 ! ! D13 D(3,2,7,18) 89.9026 -DE/DX = 0.0 ! ! D14 D(3,2,7,19) -150.9035 -DE/DX = 0.0 ! ! D15 D(2,3,9,8) -0.2169 -DE/DX = 0.0 ! ! D16 D(2,3,9,21) -120.55 -DE/DX = 0.0 ! ! D17 D(2,3,9,22) 120.6056 -DE/DX = 0.0 ! ! D18 D(20,3,9,8) -141.3672 -DE/DX = 0.0 ! ! D19 D(20,3,9,21) 98.2997 -DE/DX = 0.0 ! ! D20 D(20,3,9,22) -20.5447 -DE/DX = 0.0 ! ! D21 D(15,4,5,6) 38.0443 -DE/DX = 0.0 ! ! D22 D(15,4,5,10) -165.0761 -DE/DX = 0.0 ! ! D23 D(16,4,5,6) -176.4564 -DE/DX = 0.0 ! ! D24 D(16,4,5,10) -19.5767 -DE/DX = 0.0 ! ! D25 D(4,5,6,12) 178.3118 -DE/DX = 0.0 ! ! D26 D(4,5,6,30) -41.2198 -DE/DX = 0.0 ! ! D27 D(10,5,6,12) 18.1464 -DE/DX = 0.0 ! ! D28 D(10,5,6,30) 158.6148 -DE/DX = 0.0 ! ! D29 D(4,5,10,11) 172.0948 -DE/DX = 0.0 ! ! D30 D(4,5,10,26) -69.5793 -DE/DX = 0.0 ! ! D31 D(4,5,10,27) 49.6146 -DE/DX = 0.0 ! ! D32 D(6,5,10,11) -28.4237 -DE/DX = 0.0 ! ! D33 D(6,5,10,26) 89.9022 -DE/DX = 0.0 ! ! D34 D(6,5,10,27) -150.9039 -DE/DX = 0.0 ! ! D35 D(5,6,12,11) -0.2169 -DE/DX = 0.0 ! ! D36 D(5,6,12,28) -120.5499 -DE/DX = 0.0 ! ! D37 D(5,6,12,29) 120.6057 -DE/DX = 0.0 ! ! D38 D(30,6,12,11) -141.3674 -DE/DX = 0.0 ! ! D39 D(30,6,12,28) 98.2996 -DE/DX = 0.0 ! ! D40 D(30,6,12,29) -20.5448 -DE/DX = 0.0 ! ! D41 D(2,7,8,9) 27.1957 -DE/DX = 0.0 ! ! D42 D(2,7,8,17) -90.2531 -DE/DX = 0.0 ! ! D43 D(2,7,8,23) 150.5714 -DE/DX = 0.0 ! ! D44 D(18,7,8,9) -90.7932 -DE/DX = 0.0 ! ! D45 D(18,7,8,17) 151.7581 -DE/DX = 0.0 ! ! D46 D(18,7,8,23) 32.5825 -DE/DX = 0.0 ! ! D47 D(19,7,8,9) 149.9042 -DE/DX = 0.0 ! ! D48 D(19,7,8,17) 32.4554 -DE/DX = 0.0 ! ! D49 D(19,7,8,23) -86.7201 -DE/DX = 0.0 ! ! D50 D(7,8,9,3) -17.0907 -DE/DX = 0.0 ! ! D51 D(7,8,9,21) 103.4191 -DE/DX = 0.0 ! ! D52 D(7,8,9,22) -138.0877 -DE/DX = 0.0 ! ! D53 D(17,8,9,3) 100.1605 -DE/DX = 0.0 ! ! D54 D(17,8,9,21) -139.3298 -DE/DX = 0.0 ! ! D55 D(17,8,9,22) -20.8365 -DE/DX = 0.0 ! ! D56 D(23,8,9,3) -140.5833 -DE/DX = 0.0 ! ! D57 D(23,8,9,21) -20.0735 -DE/DX = 0.0 ! ! D58 D(23,8,9,22) 98.4197 -DE/DX = 0.0 ! ! D59 D(5,10,11,12) 27.1961 -DE/DX = 0.0 ! ! D60 D(5,10,11,24) -90.2526 -DE/DX = 0.0 ! ! D61 D(5,10,11,25) 150.5718 -DE/DX = 0.0 ! ! D62 D(26,10,11,12) -90.7927 -DE/DX = 0.0 ! ! D63 D(26,10,11,24) 151.7586 -DE/DX = 0.0 ! ! D64 D(26,10,11,25) 32.583 -DE/DX = 0.0 ! ! D65 D(27,10,11,12) 149.9046 -DE/DX = 0.0 ! ! D66 D(27,10,11,24) 32.4559 -DE/DX = 0.0 ! ! D67 D(27,10,11,25) -86.7197 -DE/DX = 0.0 ! ! D68 D(10,11,12,6) -17.0909 -DE/DX = 0.0 ! ! D69 D(10,11,12,28) 103.4188 -DE/DX = 0.0 ! ! D70 D(10,11,12,29) -138.088 -DE/DX = 0.0 ! ! D71 D(24,11,12,6) 100.1601 -DE/DX = 0.0 ! ! D72 D(24,11,12,28) -139.3302 -DE/DX = 0.0 ! ! D73 D(24,11,12,29) -20.8369 -DE/DX = 0.0 ! ! D74 D(25,11,12,6) -140.5836 -DE/DX = 0.0 ! ! D75 D(25,11,12,28) -20.0739 -DE/DX = 0.0 ! ! D76 D(25,11,12,29) 98.4194 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009490 -0.025494 0.006006 2 6 0 -0.002765 -0.002057 1.402871 3 6 0 1.198347 0.006298 2.157690 4 6 0 0.837872 1.786843 -0.461721 5 6 0 2.034798 1.746808 0.257718 6 6 0 2.069466 1.721422 1.675690 7 6 0 -1.136397 0.503288 2.274155 8 6 0 -0.691238 0.112966 3.701869 9 6 0 0.863387 0.075189 3.652240 10 6 0 3.359709 1.238813 -0.277243 11 6 0 4.361814 1.609189 0.839668 12 6 0 3.524707 1.637082 2.150857 13 1 0 0.737823 -0.625319 -0.507614 14 1 0 -0.962229 0.027990 -0.518560 15 1 0 0.018471 2.387668 -0.074856 16 1 0 0.873710 1.745995 -1.549282 17 1 0 -1.073384 -0.886938 3.937168 18 1 0 -1.229900 1.600686 2.180529 19 1 0 -2.110598 0.083316 2.002005 20 1 0 2.029285 -0.626776 1.849535 21 1 0 1.298545 0.966459 4.122000 22 1 0 1.262831 -0.786128 4.199248 23 1 0 -1.073100 0.795204 4.468417 24 1 0 4.766127 2.608787 0.643337 25 1 0 5.211225 0.920505 0.895181 26 1 0 3.319639 0.143255 -0.418446 27 1 0 3.626647 1.668524 -1.248635 28 1 0 3.699978 0.737397 2.754386 29 1 0 3.796443 2.489147 2.783934 30 1 0 1.384123 2.352491 2.239833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397078 0.000000 3 C 2.467717 1.418623 0.000000 4 C 2.054594 2.717267 3.187726 0.000000 5 C 2.717264 2.919173 2.709044 1.397078 0.000000 6 C 3.187729 2.709049 1.983134 2.467717 1.418623 7 C 2.587282 1.516453 2.389893 3.609746 3.958388 8 C 3.760765 2.402626 2.442621 4.740836 4.686458 9 C 3.750610 2.411606 1.533175 4.455904 3.960972 10 C 3.609737 3.958380 3.481304 2.587282 1.516453 11 C 4.740832 4.686456 3.783381 3.760764 2.402626 12 C 4.455905 3.960974 2.841030 3.750610 2.411606 13 H 1.087232 2.141700 2.777565 2.414672 2.809780 14 H 1.088918 2.147876 3.439604 2.517371 3.541061 15 H 2.414678 2.809789 3.470921 1.087232 2.141701 16 H 2.517367 3.541059 4.107746 1.088918 2.147877 17 H 4.162691 2.889965 3.020791 5.491105 5.489606 18 H 2.976979 2.163191 2.904991 3.360330 3.791676 19 H 2.900087 2.192991 3.313500 4.203026 4.795211 20 H 2.813671 2.172328 1.089128 3.547806 2.857939 21 H 4.431290 3.166243 2.188713 4.679289 4.010448 22 H 4.447543 3.168000 2.190903 5.340918 4.748406 23 H 4.660250 3.343473 3.334862 5.379724 5.319264 24 H 5.491097 5.489602 4.668540 4.162684 2.889960 25 H 5.379722 5.319264 4.304985 4.660251 3.343475 26 H 3.360318 3.791659 3.339927 2.976982 2.163191 27 H 4.203013 4.795202 4.501409 2.900086 2.192991 28 H 4.679289 4.010448 2.673707 4.431290 3.166242 29 H 5.340920 4.748412 3.647852 4.447544 3.168001 30 H 3.547809 2.857947 2.354969 2.813671 2.172329 6 7 8 9 10 6 C 0.000000 7 C 3.481316 0.000000 8 C 3.783387 1.545602 0.000000 9 C 2.841031 2.466074 1.555875 0.000000 10 C 2.389892 5.221646 5.788871 4.798592 0.000000 11 C 2.442620 5.788877 5.997017 4.743703 1.545602 12 C 1.533175 4.798601 4.743706 3.431659 2.466073 13 H 3.470919 3.539024 4.506331 4.220292 3.225266 14 H 4.107751 2.838221 4.229974 4.553095 4.494827 15 H 2.777566 3.225284 4.465603 4.466843 3.539025 16 H 3.439604 4.494832 5.717554 5.463289 2.838223 17 H 4.668547 2.168481 1.095997 2.181274 6.475523 18 H 3.339948 1.105347 2.194982 2.979081 5.218821 19 H 4.501422 1.095221 2.214723 3.401165 6.037748 20 H 2.354967 3.388051 3.373366 2.258721 3.126281 21 H 2.673710 3.091601 2.205492 1.097451 4.865790 22 H 3.647850 3.335396 2.207745 1.095738 5.341934 23 H 4.304988 2.214500 1.094927 2.221384 6.509061 24 H 3.020787 6.475529 6.735471 5.541119 2.168481 25 H 3.334863 6.509066 6.585490 5.217244 2.214500 26 H 2.904987 5.218810 5.750221 4.754818 1.105347 27 H 3.313501 6.037749 6.750658 5.847470 1.095221 28 H 2.188712 4.865794 4.535462 3.048100 3.091597 29 H 2.190904 5.341949 5.160244 3.896661 3.335397 30 H 1.089128 3.126300 3.385283 2.729865 3.388051 11 12 13 14 15 11 C 0.000000 12 C 1.555875 0.000000 13 H 4.465592 4.466838 0.000000 14 H 5.717553 5.463292 1.821293 0.000000 15 H 4.506330 4.220292 3.127753 2.593593 0.000000 16 H 4.229973 4.553095 2.593582 2.717462 1.821293 17 H 6.735469 5.541121 4.806766 4.550051 5.292592 18 H 5.750239 4.754838 4.006637 3.135299 2.695279 19 H 6.750662 5.847478 3.861846 2.770390 3.762489 20 H 3.385272 2.729860 2.687755 3.871143 4.102868 21 H 4.535464 3.048104 4.927625 5.246582 4.612160 22 H 5.160235 3.896657 4.738780 5.279336 5.467118 23 H 6.585491 5.217247 5.482537 5.046866 4.936477 24 H 1.095997 2.181273 5.292576 6.389412 4.806759 25 H 1.094927 2.221384 4.936470 6.395841 5.482538 26 H 2.194981 2.979075 2.695261 4.284589 4.006638 27 H 2.214723 3.401166 3.762464 4.927692 3.861847 28 H 2.205492 1.097451 4.612158 5.740349 4.927626 29 H 2.207745 1.095738 5.467114 6.293546 4.738781 30 H 3.373367 2.258722 4.102867 4.303186 2.687755 16 17 18 19 20 16 H 0.000000 17 H 6.389417 0.000000 18 H 4.284597 3.049353 0.000000 19 H 4.927700 2.400429 1.763494 0.000000 20 H 4.303179 3.748660 3.961493 4.203107 0.000000 21 H 5.740349 3.015840 3.250321 4.110544 2.869927 22 H 6.293541 2.353030 3.998227 4.118717 2.476690 23 H 6.395840 1.764038 2.430601 2.768822 4.301786 24 H 4.550044 7.561039 6.271488 7.450727 4.406142 25 H 5.046868 7.212271 6.603245 7.452183 3.664644 26 H 3.135305 6.271469 5.438481 5.945557 2.720606 27 H 2.770389 7.450721 5.945571 6.782000 4.173563 28 H 5.246582 5.179038 5.037686 5.895481 2.339004 29 H 5.279337 6.036814 5.139804 6.425929 3.702016 30 H 3.871143 4.406154 2.720633 4.173583 3.073206 21 22 23 24 25 21 H 0.000000 22 H 1.754653 0.000000 23 H 2.402922 2.833662 0.000000 24 H 5.179041 6.036807 7.212274 0.000000 25 H 5.071838 5.423954 7.230246 1.764038 0.000000 26 H 5.037672 5.139777 6.603228 3.049354 2.430603 27 H 5.895480 6.425914 7.452181 2.400431 2.768820 28 H 2.773035 3.216900 5.071836 3.015841 2.402923 29 H 3.216908 4.376041 5.423963 2.353031 2.833660 30 H 2.339008 3.702019 3.664652 3.748658 4.301788 26 27 28 29 30 26 H 0.000000 27 H 1.763495 0.000000 28 H 3.250311 4.110541 0.000000 29 H 3.998223 4.118721 1.754653 0.000000 30 H 3.961488 4.203110 2.869926 2.476693 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736425 1.949941 -0.716249 2 6 0 -1.379130 0.732588 -0.477904 3 6 0 -0.734848 -0.517258 -0.665730 4 6 0 0.736425 1.949941 0.716255 5 6 0 1.379130 0.732589 0.477906 6 6 0 0.734852 -0.517258 0.665737 7 6 0 -2.574297 0.539128 0.435209 8 6 0 -2.993699 -0.924610 0.169765 9 6 0 -1.692880 -1.650291 -0.279681 10 6 0 2.574290 0.539128 -0.435218 11 6 0 2.993699 -0.924606 -0.169769 12 6 0 1.692884 -1.650291 0.279684 13 1 0 -0.058101 2.022853 -1.562792 14 1 0 -1.264008 2.877279 -0.498435 15 1 0 0.058107 2.022853 1.562801 16 1 0 1.264005 2.877279 0.498436 17 1 0 -3.724848 -0.947030 -0.646402 18 1 0 -2.274375 0.674215 1.490476 19 1 0 -3.382001 1.254442 0.246927 20 1 0 -0.093695 -0.664509 -1.533740 21 1 0 -1.281604 -2.267673 0.529078 22 1 0 -1.880107 -2.329108 -1.119202 23 1 0 -3.462636 -1.397479 1.038878 24 1 0 3.724849 -0.947019 0.646396 25 1 0 3.462635 -1.397478 -1.038881 26 1 0 2.274356 0.674207 -1.490483 27 1 0 3.381993 1.254446 -0.246950 28 1 0 1.281605 -2.267673 -0.529073 29 1 0 1.880116 -2.329107 1.119204 30 1 0 0.093701 -0.664510 1.533748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5957445 0.7540056 0.5780618 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19148 -10.19147 -10.18881 -10.18879 -10.18357 Alpha occ. eigenvalues -- -10.18357 -10.18339 -10.18339 -10.18261 -10.18261 Alpha occ. eigenvalues -- -10.17760 -10.17760 -0.85294 -0.82970 -0.76048 Alpha occ. eigenvalues -- -0.72672 -0.71858 -0.69266 -0.65992 -0.62532 Alpha occ. eigenvalues -- -0.57464 -0.56820 -0.52557 -0.51529 -0.47785 Alpha occ. eigenvalues -- -0.47207 -0.46691 -0.45632 -0.42880 -0.42045 Alpha occ. eigenvalues -- -0.39695 -0.39299 -0.36970 -0.36523 -0.36309 Alpha occ. eigenvalues -- -0.34927 -0.34461 -0.33808 -0.33728 -0.33155 Alpha occ. eigenvalues -- -0.32857 -0.32376 -0.30563 -0.24797 -0.19411 Alpha virt. eigenvalues -- -0.01453 0.00176 0.00789 0.01419 0.01858 Alpha virt. eigenvalues -- 0.02737 0.02945 0.04116 0.04137 0.04545 Alpha virt. eigenvalues -- 0.04559 0.05690 0.06043 0.06609 0.07192 Alpha virt. eigenvalues -- 0.07398 0.08369 0.08996 0.09294 0.09820 Alpha virt. eigenvalues -- 0.10911 0.11465 0.11616 0.11750 0.12697 Alpha virt. eigenvalues -- 0.12789 0.13078 0.13850 0.14405 0.14855 Alpha virt. eigenvalues -- 0.15028 0.16154 0.16593 0.16862 0.17921 Alpha virt. eigenvalues -- 0.18404 0.18435 0.18869 0.18981 0.19770 Alpha virt. eigenvalues -- 0.20197 0.20710 0.20949 0.21121 0.21212 Alpha virt. eigenvalues -- 0.21385 0.22204 0.22275 0.23097 0.23216 Alpha virt. eigenvalues -- 0.23767 0.23997 0.24713 0.25043 0.25445 Alpha virt. eigenvalues -- 0.26130 0.27140 0.27757 0.28953 0.29078 Alpha virt. eigenvalues -- 0.30454 0.31758 0.32433 0.33304 0.33450 Alpha virt. eigenvalues -- 0.33961 0.35154 0.35554 0.36232 0.36987 Alpha virt. eigenvalues -- 0.37383 0.38152 0.39981 0.40825 0.41380 Alpha virt. eigenvalues -- 0.42921 0.42958 0.43013 0.44196 0.45306 Alpha virt. eigenvalues -- 0.47090 0.63330 0.64265 0.65229 0.67217 Alpha virt. eigenvalues -- 0.67464 0.67859 0.68985 0.70086 0.70613 Alpha virt. eigenvalues -- 0.71809 0.72310 0.73094 0.73987 0.74836 Alpha virt. eigenvalues -- 0.75695 0.76900 0.78608 0.78691 0.79217 Alpha virt. eigenvalues -- 0.81241 0.81657 0.82539 0.82738 0.84050 Alpha virt. eigenvalues -- 0.84794 0.85863 0.88250 0.89677 0.90483 Alpha virt. eigenvalues -- 0.90823 0.92252 0.93922 0.94184 0.96318 Alpha virt. eigenvalues -- 0.96780 0.97590 0.99465 1.00418 1.01110 Alpha virt. eigenvalues -- 1.05881 1.06587 1.08484 1.10436 1.11025 Alpha virt. eigenvalues -- 1.12033 1.12078 1.13063 1.13751 1.14985 Alpha virt. eigenvalues -- 1.16152 1.18507 1.19426 1.21166 1.21953 Alpha virt. eigenvalues -- 1.24990 1.26207 1.28794 1.29946 1.31729 Alpha virt. eigenvalues -- 1.37323 1.37966 1.41885 1.46453 1.47740 Alpha virt. eigenvalues -- 1.48843 1.52505 1.57662 1.61007 1.61628 Alpha virt. eigenvalues -- 1.63085 1.64644 1.66341 1.67936 1.68682 Alpha virt. eigenvalues -- 1.70618 1.73712 1.76002 1.80339 1.81042 Alpha virt. eigenvalues -- 1.82027 1.82117 1.83484 1.83576 1.85931 Alpha virt. eigenvalues -- 1.86435 1.90200 1.90837 1.91603 1.95972 Alpha virt. eigenvalues -- 1.96633 1.96897 2.02276 2.02897 2.04338 Alpha virt. eigenvalues -- 2.05858 2.06312 2.06999 2.08435 2.10737 Alpha virt. eigenvalues -- 2.11277 2.11628 2.15025 2.15892 2.18391 Alpha virt. eigenvalues -- 2.19230 2.22262 2.22739 2.24139 2.25028 Alpha virt. eigenvalues -- 2.26746 2.26902 2.29446 2.30573 2.32961 Alpha virt. eigenvalues -- 2.35290 2.36231 2.36673 2.41118 2.42891 Alpha virt. eigenvalues -- 2.46124 2.46561 2.47639 2.47857 2.49018 Alpha virt. eigenvalues -- 2.49563 2.50732 2.51045 2.52001 2.53582 Alpha virt. eigenvalues -- 2.54315 2.54942 2.55279 2.58129 2.58326 Alpha virt. eigenvalues -- 2.59576 2.61729 2.62369 2.62889 2.66221 Alpha virt. eigenvalues -- 2.66946 2.70655 2.72508 2.74087 2.74734 Alpha virt. eigenvalues -- 2.75334 2.77556 2.78245 2.81532 2.82648 Alpha virt. eigenvalues -- 2.82970 2.84326 2.86567 2.87351 2.88622 Alpha virt. eigenvalues -- 2.89503 2.90963 3.01675 3.03864 3.05669 Alpha virt. eigenvalues -- 3.05978 3.08262 3.10225 3.28505 3.29243 Alpha virt. eigenvalues -- 3.32542 3.33605 3.36091 3.37404 3.37719 Alpha virt. eigenvalues -- 3.40129 3.43772 3.44879 3.48554 3.49277 Alpha virt. eigenvalues -- 3.53266 3.54103 3.56490 3.57226 3.59390 Alpha virt. eigenvalues -- 3.61301 4.41691 4.42765 4.43998 4.45538 Alpha virt. eigenvalues -- 4.48490 4.52939 4.58479 4.70015 4.76702 Alpha virt. eigenvalues -- 4.78287 4.85975 4.89558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.162672 -1.273325 -0.545584 0.736289 -0.060279 -0.465111 2 C -1.273325 9.352475 -2.799036 -0.060278 -0.439068 0.846940 3 C -0.545584 -2.799036 12.337909 -0.465115 0.846935 -0.909830 4 C 0.736289 -0.060278 -0.465115 7.162675 -1.273341 -0.545564 5 C -0.060279 -0.439068 0.846935 -1.273341 9.352469 -2.798985 6 C -0.465111 0.846940 -0.909830 -0.545564 -2.798985 12.337781 7 C 0.149353 -0.660482 -0.338107 -0.061002 -0.205411 0.293424 8 C -0.133918 -0.081710 0.262277 -0.028078 -0.004333 0.053307 9 C -0.021801 1.182292 -2.565938 0.109101 -0.184992 0.166960 10 C -0.061006 -0.205406 0.293420 0.149353 -0.660499 -0.338082 11 C -0.028078 -0.004333 0.053308 -0.133918 -0.081700 0.262258 12 C 0.109101 -0.185005 0.166971 -0.021808 1.182270 -2.565891 13 H 0.502136 -0.099460 -0.067348 -0.022959 -0.011140 0.010388 14 H 0.451222 -0.128372 0.004514 -0.044166 0.004449 0.017596 15 H -0.022958 -0.011141 0.010388 0.502135 -0.099460 -0.067347 16 H -0.044167 0.004449 0.017595 0.451222 -0.128372 0.004513 17 H -0.004190 0.039456 0.037774 0.001410 -0.000736 0.002527 18 H -0.032832 -0.058298 0.108338 0.003321 0.020261 -0.051878 19 H -0.034971 -0.066215 -0.010980 0.004649 -0.008724 0.005410 20 H 0.000168 0.198197 -0.015558 0.020402 -0.018795 0.019415 21 H 0.008740 0.057731 -0.174760 0.006263 0.012829 -0.027699 22 H -0.001104 0.019506 -0.074806 -0.004070 0.004813 0.016173 23 H -0.010516 -0.030494 0.127720 -0.001943 0.005707 -0.007365 24 H 0.001410 -0.000736 0.002527 -0.004190 0.039457 0.037774 25 H -0.001943 0.005707 -0.007365 -0.010516 -0.030494 0.127719 26 H 0.003322 0.020261 -0.051879 -0.032831 -0.058296 0.108336 27 H 0.004649 -0.008724 0.005410 -0.034971 -0.066215 -0.010980 28 H 0.006263 0.012829 -0.027699 0.008740 0.057732 -0.174759 29 H -0.004070 0.004813 0.016172 -0.001105 0.019505 -0.074804 30 H 0.020400 -0.018796 0.019416 0.000167 0.198195 -0.015552 7 8 9 10 11 12 1 C 0.149353 -0.133918 -0.021801 -0.061006 -0.028078 0.109101 2 C -0.660482 -0.081710 1.182292 -0.205406 -0.004333 -0.185005 3 C -0.338107 0.262277 -2.565938 0.293420 0.053308 0.166971 4 C -0.061002 -0.028078 0.109101 0.149353 -0.133918 -0.021808 5 C -0.205411 -0.004333 -0.184992 -0.660499 -0.081700 1.182270 6 C 0.293424 0.053307 0.166960 -0.338082 0.262258 -2.565891 7 C 6.600498 0.133419 -0.099973 0.003717 0.031146 -0.149740 8 C 0.133419 5.531691 -0.101707 0.031147 -0.011845 0.007576 9 C -0.099973 -0.101707 7.146957 -0.149741 0.007576 0.017851 10 C 0.003717 0.031147 -0.149741 6.600494 0.133417 -0.099973 11 C 0.031146 -0.011845 0.007576 0.133417 5.531688 -0.101693 12 C -0.149740 0.007576 0.017851 -0.099973 -0.101693 7.146925 13 H 0.003603 -0.003047 0.010948 -0.007537 0.001425 -0.003660 14 H 0.020221 0.002176 -0.000480 0.005293 -0.000142 -0.000432 15 H -0.007537 0.001424 -0.003660 0.003603 -0.003047 0.010948 16 H 0.005294 -0.000142 -0.000432 0.020221 0.002176 -0.000480 17 H -0.130429 0.508114 -0.124752 0.000165 -0.000111 0.000426 18 H 0.346968 -0.032581 -0.018289 0.002260 0.000128 0.010521 19 H 0.439165 -0.042377 0.045259 -0.001169 -0.000003 -0.000806 20 H 0.006253 -0.007795 0.097707 -0.020965 0.006252 -0.024478 21 H 0.012015 -0.037828 0.452057 -0.000320 0.000630 -0.000850 22 H 0.020274 -0.027639 0.387980 0.000281 -0.001216 -0.006459 23 H -0.080653 0.463724 -0.140404 0.000483 -0.000316 0.000712 24 H 0.000165 -0.000111 0.000426 -0.130429 0.508113 -0.124751 25 H 0.000483 -0.000316 0.000712 -0.080653 0.463723 -0.140403 26 H 0.002260 0.000128 0.010522 0.346968 -0.032581 -0.018289 27 H -0.001169 -0.000003 -0.000806 0.439165 -0.042376 0.045259 28 H -0.000320 0.000630 -0.000850 0.012015 -0.037828 0.452057 29 H 0.000281 -0.001216 -0.006459 0.020273 -0.027638 0.387979 30 H -0.020965 0.006253 -0.024478 0.006253 -0.007795 0.097705 13 14 15 16 17 18 1 C 0.502136 0.451222 -0.022958 -0.044167 -0.004190 -0.032832 2 C -0.099460 -0.128372 -0.011141 0.004449 0.039456 -0.058298 3 C -0.067348 0.004514 0.010388 0.017595 0.037774 0.108338 4 C -0.022959 -0.044166 0.502135 0.451222 0.001410 0.003321 5 C -0.011140 0.004449 -0.099460 -0.128372 -0.000736 0.020261 6 C 0.010388 0.017596 -0.067347 0.004513 0.002527 -0.051878 7 C 0.003603 0.020221 -0.007537 0.005294 -0.130429 0.346968 8 C -0.003047 0.002176 0.001424 -0.000142 0.508114 -0.032581 9 C 0.010948 -0.000480 -0.003660 -0.000432 -0.124752 -0.018289 10 C -0.007537 0.005293 0.003603 0.020221 0.000165 0.002260 11 C 0.001425 -0.000142 -0.003047 0.002176 -0.000111 0.000128 12 C -0.003660 -0.000432 0.010948 -0.000480 0.000426 0.010521 13 H 0.565129 -0.035794 0.001728 -0.001992 0.000003 -0.000146 14 H -0.035794 0.565674 -0.001992 -0.000055 -0.000010 0.000530 15 H 0.001728 -0.001992 0.565128 -0.035794 0.000000 0.002703 16 H -0.001992 -0.000055 -0.035794 0.565674 0.000000 0.000013 17 H 0.000003 -0.000010 0.000000 0.000000 0.562910 0.004620 18 H -0.000146 0.000530 0.002703 0.000013 0.004620 0.593410 19 H 0.000074 0.001406 -0.000121 -0.000004 -0.007978 -0.036393 20 H 0.002143 -0.000065 -0.000102 -0.000020 -0.000157 -0.000206 21 H -0.000014 0.000003 0.000004 -0.000001 0.004214 0.001488 22 H 0.000009 0.000004 0.000000 0.000000 -0.009331 -0.000258 23 H 0.000002 -0.000003 0.000006 0.000000 -0.031566 -0.005127 24 H 0.000000 0.000000 0.000003 -0.000010 0.000000 0.000000 25 H 0.000006 0.000000 0.000002 -0.000003 0.000000 0.000000 26 H 0.002703 0.000013 -0.000146 0.000530 0.000000 -0.000005 27 H -0.000121 -0.000004 0.000074 0.001406 0.000000 0.000001 28 H 0.000004 -0.000001 -0.000014 0.000003 0.000000 -0.000005 29 H 0.000000 0.000000 0.000009 0.000004 0.000000 0.000001 30 H -0.000102 -0.000020 0.002143 -0.000065 -0.000033 0.002117 19 20 21 22 23 24 1 C -0.034971 0.000168 0.008740 -0.001104 -0.010516 0.001410 2 C -0.066215 0.198197 0.057731 0.019506 -0.030494 -0.000736 3 C -0.010980 -0.015558 -0.174760 -0.074806 0.127720 0.002527 4 C 0.004649 0.020402 0.006263 -0.004070 -0.001943 -0.004190 5 C -0.008724 -0.018795 0.012829 0.004813 0.005707 0.039457 6 C 0.005410 0.019415 -0.027699 0.016173 -0.007365 0.037774 7 C 0.439165 0.006253 0.012015 0.020274 -0.080653 0.000165 8 C -0.042377 -0.007795 -0.037828 -0.027639 0.463724 -0.000111 9 C 0.045259 0.097707 0.452057 0.387980 -0.140404 0.000426 10 C -0.001169 -0.020965 -0.000320 0.000281 0.000483 -0.130429 11 C -0.000003 0.006252 0.000630 -0.001216 -0.000316 0.508113 12 C -0.000806 -0.024478 -0.000850 -0.006459 0.000712 -0.124751 13 H 0.000074 0.002143 -0.000014 0.000009 0.000002 0.000000 14 H 0.001406 -0.000065 0.000003 0.000004 -0.000003 0.000000 15 H -0.000121 -0.000102 0.000004 0.000000 0.000006 0.000003 16 H -0.000004 -0.000020 -0.000001 0.000000 0.000000 -0.000010 17 H -0.007978 -0.000157 0.004214 -0.009331 -0.031566 0.000000 18 H -0.036393 -0.000206 0.001488 -0.000258 -0.005127 0.000000 19 H 0.571524 -0.000137 -0.000202 -0.000071 0.001510 0.000000 20 H -0.000137 0.595467 0.002349 -0.004111 -0.000119 -0.000033 21 H -0.000202 0.002349 0.579864 -0.034977 -0.006401 0.000000 22 H -0.000071 -0.004111 -0.034977 0.572817 0.002244 0.000000 23 H 0.001510 -0.000119 -0.006401 0.002244 0.578607 0.000000 24 H 0.000000 -0.000033 0.000000 0.000000 0.000000 0.562910 25 H 0.000000 0.000078 0.000001 -0.000001 0.000000 -0.031566 26 H 0.000001 0.002118 -0.000005 0.000001 0.000000 0.004620 27 H 0.000000 -0.000071 0.000000 0.000000 0.000000 -0.007978 28 H 0.000000 0.002779 0.001286 -0.000344 0.000001 0.004214 29 H 0.000000 0.000069 -0.000344 0.000000 -0.000001 -0.009331 30 H -0.000071 0.002509 0.002779 0.000069 0.000078 -0.000157 25 26 27 28 29 30 1 C -0.001943 0.003322 0.004649 0.006263 -0.004070 0.020400 2 C 0.005707 0.020261 -0.008724 0.012829 0.004813 -0.018796 3 C -0.007365 -0.051879 0.005410 -0.027699 0.016172 0.019416 4 C -0.010516 -0.032831 -0.034971 0.008740 -0.001105 0.000167 5 C -0.030494 -0.058296 -0.066215 0.057732 0.019505 0.198195 6 C 0.127719 0.108336 -0.010980 -0.174759 -0.074804 -0.015552 7 C 0.000483 0.002260 -0.001169 -0.000320 0.000281 -0.020965 8 C -0.000316 0.000128 -0.000003 0.000630 -0.001216 0.006253 9 C 0.000712 0.010522 -0.000806 -0.000850 -0.006459 -0.024478 10 C -0.080653 0.346968 0.439165 0.012015 0.020273 0.006253 11 C 0.463723 -0.032581 -0.042376 -0.037828 -0.027638 -0.007795 12 C -0.140403 -0.018289 0.045259 0.452057 0.387979 0.097705 13 H 0.000006 0.002703 -0.000121 0.000004 0.000000 -0.000102 14 H 0.000000 0.000013 -0.000004 -0.000001 0.000000 -0.000020 15 H 0.000002 -0.000146 0.000074 -0.000014 0.000009 0.002143 16 H -0.000003 0.000530 0.001406 0.000003 0.000004 -0.000065 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000033 18 H 0.000000 -0.000005 0.000001 -0.000005 0.000001 0.002117 19 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000071 20 H 0.000078 0.002118 -0.000071 0.002779 0.000069 0.002509 21 H 0.000001 -0.000005 0.000000 0.001286 -0.000344 0.002779 22 H -0.000001 0.000001 0.000000 -0.000344 0.000000 0.000069 23 H 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000078 24 H -0.031566 0.004620 -0.007978 0.004214 -0.009331 -0.000157 25 H 0.578607 -0.005127 0.001510 -0.006401 0.002244 -0.000119 26 H -0.005127 0.593410 -0.036392 0.001488 -0.000258 -0.000206 27 H 0.001510 -0.036392 0.571524 -0.000202 -0.000071 -0.000137 28 H -0.006401 0.001488 -0.000202 0.579863 -0.034977 0.002349 29 H 0.002244 -0.000258 -0.000071 -0.034977 0.572816 -0.004111 30 H -0.000119 -0.000206 -0.000137 0.002349 -0.004111 0.595467 Mulliken atomic charges: 1 1 C -0.409871 2 C 0.386222 3 C -0.256670 4 C -0.409872 5 C 0.386218 6 C -0.256671 7 C -0.312750 8 C -0.487219 9 C -0.191586 10 C -0.312746 11 C -0.487221 12 C -0.191583 13 H 0.153020 14 H 0.138436 15 H 0.153020 16 H 0.138436 17 H 0.147673 18 H 0.139335 19 H 0.141224 20 H 0.136708 21 H 0.141149 22 H 0.140216 23 H 0.134115 24 H 0.147673 25 H 0.134115 26 H 0.139335 27 H 0.141224 28 H 0.141149 29 H 0.140216 30 H 0.136708 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.118415 2 C 0.386222 3 C -0.119962 4 C -0.118416 5 C 0.386218 6 C -0.119963 7 C -0.032191 8 C -0.205432 9 C 0.089779 10 C -0.032187 11 C -0.205433 12 C 0.089782 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 2143.0622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1134 Z= 0.0000 Tot= 0.1134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.6898 YY= -74.6025 ZZ= -77.4223 XY= 0.0000 XZ= -2.4396 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4516 YY= 1.6357 ZZ= -1.1841 XY= 0.0000 XZ= -2.4396 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 6.5246 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.1336 XXZ= -0.0001 XZZ= 0.0000 YZZ= -4.5270 YYZ= 0.0000 XYZ= -3.4158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1889.6542 YYYY= -873.8578 ZZZZ= -288.7807 XXXY= -0.0001 XXXZ= 3.0247 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -13.4311 ZZZY= 0.0001 XXYY= -459.7474 XXZZ= -370.1732 YYZZ= -194.5557 XXYZ= -0.0001 YYXZ= -2.9905 ZZXY= 0.0000 N-N= 7.287481338402D+02 E-N=-2.539308493845D+03 KE= 4.634114704745D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,4,D4,0 C,7,B7,2,A6,1,D5,0 C,3,B8,2,A7,1,D6,0 C,5,B9,4,A8,1,D7,0 C,10,B10,5,A9,4,D8,0 C,6,B11,5,A10,4,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,4,B14,5,A13,6,D12,0 H,4,B15,5,A14,6,D13,0 H,8,B16,7,A15,2,D14,0 H,7,B17,2,A16,1,D15,0 H,7,B18,2,A17,1,D16,0 H,3,B19,2,A18,1,D17,0 H,9,B20,3,A19,2,D18,0 H,9,B21,3,A20,2,D19,0 H,8,B22,7,A21,2,D20,0 H,11,B23,10,A22,5,D21,0 H,11,B24,10,A23,5,D22,0 H,10,B25,5,A24,4,D23,0 H,10,B26,5,A25,4,D24,0 H,12,B27,6,A26,5,D25,0 H,12,B28,6,A27,5,D26,0 H,6,B29,5,A28,4,D27,0 Variables: B1=1.39707811 B2=1.41862312 B4=1.39707798 B6=1.51645262 B7=1.54560191 B8=1.53317451 B9=1.51645278 B10=1.54560171 B11=1.53317458 B12=1.08723184 B13=1.08891752 B14=1.08723179 B15=1.08891753 B16=1.09599709 B17=1.10534658 B18=1.09522137 B19=1.08912834 B20=1.0974512 B21=1.0957378 B22=1.09492705 B23=1.09599711 B24=1.09492708 B25=1.10534671 B26=1.09522129 B27=1.09745123 B28=1.09573776 B29=1.08912814 A1=122.42340599 A2=102.17111206 A3=102.17099689 A4=104.34058604 A5=125.20180967 A6=103.37165139 A7=109.5093858 A8=125.20182546 A9=103.37159874 A10=109.50939609 A11=118.57345933 A12=119.01548289 A13=118.57348708 A14=119.01553482 A15=109.16478339 A16=110.20714882 A17=113.22836919 A18=119.47161025 A19=111.53845642 A20=111.81884972 A21=112.88554704 A22=109.16474789 A23=112.88558321 A24=110.20713674 A25=113.2284009 A26=111.53843461 A27=111.81888996 A28=119.47168944 D1=-65.18519986 D2=53.90243364 D3=63.94629248 D4=91.69461569 D5=172.09506962 D6=178.31168207 D7=91.69405577 D8=172.09480805 D9=178.31177287 D10=38.04432474 D11=-176.45640278 D12=38.04426141 D13=-176.45639154 D14=-90.25306841 D15=-69.57898077 D16=49.61491439 D17=-41.22011927 D18=-120.55003775 D19=120.60557804 D20=150.57139886 D21=-90.25261345 D22=150.57181618 D23=-69.579307 D24=49.61464331 D25=-120.54992153 D26=120.60565882 D27=-41.21977158 B3=2.05459355 B5=1.98313403 1\1\GINC-SMB03\FTS\RB3LYP\6-31+G(d,p)\C12H18\SMB\30-Aug-2004\0\\# B3LY P/6-31+G(D,P) GUESS=READ OPT=(TS,READFC)\\Houk 5c TS\\0,1\C,-1.3876778 29,-0.8928752661,-1.4610714357\C,-1.3809528842,-0.869438414,-0.0642061 146\C,-0.1798406888,-0.8610833078,0.6906125639\C,-0.5403156687,0.91946 11688,-1.928798586\C,0.6566105297,0.8794262032,-1.2093600752\C,0.69127 78224,0.8540402007,0.20861207\C,-2.514584356,-0.364093667,0.8070773741 \C,-2.0694252666,-0.7544158625,2.2347913598\C,-0.5148011689,-0.7921922 364,2.1851625224\C,1.981520916,0.3714314099,-1.744320639\C,2.983626728 6,0.7418076502,-0.6274097027\C,2.1465188916,0.769700037,0.6837798816\H ,-0.640364595,-1.4927007992,-1.9746912628\H,-2.3404166924,-0.839391865 8,-1.9856374978\H,-1.3597164326,1.5202862644,-1.5419335599\H,-0.504478 1477,0.8786133563,-3.0163593943\H,-2.4515721292,-1.754319687,2.4700906 245\H,-2.6080873896,0.7333043134,0.7134509022\H,-3.4887854282,-0.78406 58693,0.5349276688\H,0.6510971405,-1.4941577188,0.3824573327\H,-0.0796 430256,0.0990775942,2.6549226889\H,-0.1153569439,-1.6535099502,2.73217 02349\H,-2.4512877859,-0.072177134,3.0013398389\H,3.3879395462,1.74140 51127,-0.8237403682\H,3.8330372823,0.0531239009,-0.5718965381\H,1.9414 511936,-0.7241266984,-1.8855233153\H,2.2484598191,0.80114218,-2.715712 4033\H,2.3217905518,-0.1299848015,1.2873080339\H,2.4182554361,1.621765 1484,1.3168561217\H,0.0059354433,1.4851091578,0.772755582\\Version=x86 -Linux-G03RevB.03\State=1-A\HF=-468.0672829\RMSD=8.003e-09\RMSF=3.432e -06\Dipole=0.0220473,-0.0003034,0.0387636\PG=C01 [X(C12H18)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 1 hours 58 minutes 0.1 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Mon Aug 30 10:16:49 2004.