Entering Link 1 = C:\G03W\l1.exe PID= 3996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Feb-2010 ****************************************** %chk=DA_cyclohexene_am1_qst3.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------------- # opt=(calcall,qst3,noeigen) freq am1 geom=connectivity ------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2,18=1/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20,27=203/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=2,24=3,35=1/1,2; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20,27=203/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 7 D5 0 H 2 B8 1 A7 7 D6 0 H 3 B9 2 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 3 A12 2 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.3552 B2 1.54 B3 1.3552 B4 3.1657 B5 1.32595 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.09828 B13 2.21107 B14 1.09828 B15 1.09827 A1 119.88653 A2 120.22695 A3 119.09124 A4 126.986 A5 120.22695 A6 119.88653 A7 120.22695 A8 119.88653 A9 119.88653 A10 120.22695 A11 105.1501 A12 116.45872 A13 122.71271 A14 122.71462 D1 0. D2 -29.17572 D3 8.41814 D4 0. D5 180. D6 180. D7 180. D8 -180. D9 0. D10 163.22152 D11 -42.16228 D12 -29.23503 D13 150.76497 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 6 D6 0 H 3 B9 2 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 5 B12 4 A11 3 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.48344 B2 1.33668 B3 1.48345 B4 1.51698 B5 1.51437 B6 1.12282 B7 1.12457 B8 1.10123 B9 1.10122 B10 1.12281 B11 1.12456 B12 1.12168 B13 1.12076 B14 1.12168 B15 1.12076 A1 123.29803 A2 123.29599 A3 112.47833 A4 111.37251 A5 109.61993 A6 108.52673 A7 115.46468 A8 121.23228 A9 109.62044 A10 108.52927 A11 109.42505 A12 109.5087 A13 109.27615 A14 109.70912 D1 -1.11066 D2 15.44967 D3 -43.6517 D4 137.34053 D5 -106.00679 D6 -165.41198 D7 179.7742 D8 137.35333 D9 -105.99359 D10 77.27525 D11 -165.17367 D12 -62.11058 D13 -179.68896 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 6 D6 0 H 3 B9 2 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 5 B12 4 A11 3 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.38189 B2 1.39762 B3 1.38179 B4 2.45077 B5 1.38289 B6 1.10077 B7 1.09889 B8 1.10184 B9 1.10184 B10 1.09884 B11 1.10074 B12 1.1002 B13 1.0996 B14 1.09961 B15 1.10023 A1 121.19126 A2 121.18128 A3 89.75962 A4 108.99724 A5 121.23688 A6 119.99368 A7 119.6418 A8 118.3997 A9 120.00827 A10 121.24269 A11 96.25361 A12 85.66926 A13 120.02946 A14 119.96758 D1 -0.09495 D2 -54.40362 D3 41.03906 D4 -34.65393 D5 169.09385 D6 -92.67227 D7 -169.95428 D8 -169.05114 D9 34.62391 D10 165.76523 D11 -79.25234 D12 -96.27577 D13 109.22896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 1.3552 1.4834 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.1008 1.07 1.1228 calculate D2E/DX2 analyti! ! R3 R(1,8) 1.0989 1.07 1.1246 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.3976 1.54 1.3367 calculate D2E/DX2 analyti! ! R5 R(2,9) 1.1018 1.07 1.1012 calculate D2E/DX2 analyti! ! R6 R(3,4) 1.3818 1.3552 1.4835 calculate D2E/DX2 analyti! ! R7 R(3,10) 1.1018 1.07 1.1012 calculate D2E/DX2 analyti! ! R8 R(4,11) 1.0988 1.07 1.1228 calculate D2E/DX2 analyti! ! R9 R(4,12) 1.1007 1.07 1.1246 calculate D2E/DX2 analyti! ! R10 R(5,6) 1.3829 1.3259 1.5144 calculate D2E/DX2 analyti! ! R11 R(5,13) 1.1002 1.0983 1.1217 calculate D2E/DX2 analyti! ! R12 R(5,14) 1.0996 1.0983 1.1208 calculate D2E/DX2 analyti! ! R13 R(6,15) 1.0996 1.0983 1.1217 calculate D2E/DX2 analyti! ! R14 R(6,16) 1.1002 1.0983 1.1208 calculate D2E/DX2 analyti! ! R15 R(12,14) 3.1963 1.5031 2.405 calculate D2E/DX2 analyti! ! R16 R(1,6) 1.9156 3.2262 1.517 calculate D2E/DX2 analyti! ! R17 R(4,5) 2.4508 3.1657 1.517 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 121.2369 120.2269 109.6199 calculate D2E/DX2 analyti! ! A2 A(2,1,8) 119.9937 119.8865 108.5267 calculate D2E/DX2 analyti! ! A3 A(7,1,8) 114.7452 119.8865 107.0944 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 121.1913 119.8865 123.298 calculate D2E/DX2 analyti! ! A5 A(1,2,9) 119.6418 120.2269 115.4647 calculate D2E/DX2 analyti! ! A6 A(3,2,9) 118.3839 119.8865 121.2318 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 121.1813 120.2269 123.296 calculate D2E/DX2 analyti! ! A8 A(2,3,10) 118.3997 119.8865 121.2323 calculate D2E/DX2 analyti! ! A9 A(4,3,10) 119.641 119.8865 115.4663 calculate D2E/DX2 analyti! ! A10 A(3,4,11) 120.0083 119.8865 109.6204 calculate D2E/DX2 analyti! ! A11 A(3,4,12) 121.2427 120.2269 108.5293 calculate D2E/DX2 analyti! ! A12 A(11,4,12) 114.7502 119.8865 107.0932 calculate D2E/DX2 analyti! ! A13 A(6,5,13) 119.9976 122.7127 109.2784 calculate D2E/DX2 analyti! ! A14 A(6,5,14) 120.0096 122.7146 109.7075 calculate D2E/DX2 analyti! ! A15 A(13,5,14) 115.2681 114.5727 107.4639 calculate D2E/DX2 analyti! ! A16 A(5,6,15) 120.0295 122.7127 109.2761 calculate D2E/DX2 analyti! ! A17 A(5,6,16) 119.9676 122.7146 109.7091 calculate D2E/DX2 analyti! ! A18 A(15,6,16) 115.2745 114.5727 107.4621 calculate D2E/DX2 analyti! ! A19 A(4,12,14) 48.9647 117.4861 64.1811 calculate D2E/DX2 analyti! ! A20 A(5,14,12) 52.5507 118.5253 64.3975 calculate D2E/DX2 analyti! ! A21 A(2,1,6) 95.446 131.3106 112.4814 calculate D2E/DX2 analyti! ! A22 A(6,1,7) 105.3828 39.9616 109.3695 calculate D2E/DX2 analyti! ! A23 A(6,1,8) 89.0614 96.1252 109.6002 calculate D2E/DX2 analyti! ! A24 A(3,4,5) 89.7596 119.0912 112.4783 calculate D2E/DX2 analyti! ! A25 A(5,4,11) 111.2986 114.7871 109.3661 calculate D2E/DX2 analyti! ! A26 A(5,4,12) 89.2933 25.3096 109.6049 calculate D2E/DX2 analyti! ! A27 A(4,5,6) 108.9972 126.986 111.3725 calculate D2E/DX2 analyti! ! A28 A(4,5,13) 96.2536 105.1501 109.4251 calculate D2E/DX2 analyti! ! A29 A(4,5,14) 85.6693 24.2703 109.5087 calculate D2E/DX2 analyti! ! A30 A(1,6,5) 106.4354 80.7624 111.3721 calculate D2E/DX2 analyti! ! A31 A(1,6,15) 100.5028 59.9839 109.4269 calculate D2E/DX2 analyti! ! A32 A(1,6,16) 84.0084 132.3567 109.5097 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -34.6539 0.0 137.3405 calculate D2E/DX2 analyti! ! D2 D(7,1,2,9) 155.6447 180.0 -43.5022 calculate D2E/DX2 analyti! ! D3 D(8,1,2,3) 169.0938 180.0 -106.0068 calculate D2E/DX2 analyti! ! D4 D(8,1,2,9) -0.6075 0.0 73.1504 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -0.0949 0.0 -1.1107 calculate D2E/DX2 analyti! ! D6 D(1,2,3,10) -169.9543 180.0 179.7742 calculate D2E/DX2 analyti! ! D7 D(9,2,3,4) 169.7324 180.0 179.7792 calculate D2E/DX2 analyti! ! D8 D(9,2,3,10) -0.127 0.0 0.6641 calculate D2E/DX2 analyti! ! D9 D(2,3,4,11) -169.0511 180.0 137.3533 calculate D2E/DX2 analyti! ! D10 D(2,3,4,12) 34.6239 0.0 -105.9936 calculate D2E/DX2 analyti! ! D11 D(10,3,4,11) 0.6843 0.0 -43.4847 calculate D2E/DX2 analyti! ! D12 D(10,3,4,12) -155.6407 180.0 73.1684 calculate D2E/DX2 analyti! ! D13 D(3,4,12,14) -98.4549 -94.8414 143.1339 calculate D2E/DX2 analyti! ! D14 D(11,4,12,14) 104.0582 85.1586 -98.5993 calculate D2E/DX2 analyti! ! D15 D(13,5,6,15) 154.3479 180.0 176.8766 calculate D2E/DX2 analyti! ! D16 D(13,5,6,16) -0.1473 0.0 59.2983 calculate D2E/DX2 analyti! ! D17 D(14,5,6,15) -0.1555 0.0 59.2956 calculate D2E/DX2 analyti! ! D18 D(14,5,6,16) -154.6508 -180.0 -58.2827 calculate D2E/DX2 analyti! ! D19 D(6,5,14,12) -118.2042 -108.3717 -102.5565 calculate D2E/DX2 analyti! ! D20 D(13,5,14,12) 86.1413 71.6283 138.736 calculate D2E/DX2 analyti! ! D21 D(4,12,14,5) 153.441 179.9833 -28.8327 calculate D2E/DX2 analyti! ! D22 D(6,1,2,3) 77.0291 48.0158 15.4308 calculate D2E/DX2 analyti! ! D23 D(6,1,2,9) -92.6723 -131.9842 -165.412 calculate D2E/DX2 analyti! ! D24 D(2,1,6,5) -71.1035 -54.1742 -43.6325 calculate D2E/DX2 analyti! ! D25 D(2,1,6,15) 54.7237 82.4023 77.2926 calculate D2E/DX2 analyti! ! D26 D(2,1,6,16) 169.379 179.4774 -165.1569 calculate D2E/DX2 analyti! ! D27 D(7,1,6,5) 53.404 35.5224 -165.6842 calculate D2E/DX2 analyti! ! D28 D(7,1,6,15) 179.2312 172.0989 -44.7591 calculate D2E/DX2 analyti! ! D29 D(7,1,6,16) -66.1136 -90.826 72.7914 calculate D2E/DX2 analyti! ! D30 D(8,1,6,5) 168.8517 166.2301 77.1909 calculate D2E/DX2 analyti! ! D31 D(8,1,6,15) -65.3211 -57.1934 -161.884 calculate D2E/DX2 analyti! ! D32 D(8,1,6,16) 49.3342 39.8818 -44.3335 calculate D2E/DX2 analyti! ! D33 D(2,3,4,5) -54.4036 -29.1757 15.4497 calculate D2E/DX2 analyti! ! D34 D(10,3,4,5) 115.3318 150.8243 -165.3884 calculate D2E/DX2 analyti! ! D35 D(3,4,5,6) 41.0391 8.4181 -43.6517 calculate D2E/DX2 analyti! ! D36 D(3,4,5,13) 165.7652 163.2215 77.2752 calculate D2E/DX2 analyti! ! D37 D(3,4,5,14) -79.2523 -80.1872 -165.1737 calculate D2E/DX2 analyti! ! D38 D(11,4,5,6) 163.3936 160.6723 -165.6996 calculate D2E/DX2 analyti! ! D39 D(11,4,5,13) -71.8802 -44.5244 -44.7726 calculate D2E/DX2 analyti! ! D40 D(11,4,5,14) 43.1022 72.0669 72.7784 calculate D2E/DX2 analyti! ! D41 D(12,4,5,6) -80.2101 -91.4298 77.1761 calculate D2E/DX2 analyti! ! D42 D(12,4,5,13) 44.5161 63.3736 -161.8969 calculate D2E/DX2 analyti! ! D43 D(12,4,5,14) 159.4985 179.9649 -44.3458 calculate D2E/DX2 analyti! ! D44 D(4,5,6,1) 16.6805 15.7884 58.9027 calculate D2E/DX2 analyti! ! D45 D(4,5,6,15) -96.2758 -29.235 -62.1106 calculate D2E/DX2 analyti! ! D46 D(4,5,6,16) 109.229 150.765 -179.689 calculate D2E/DX2 analyti! ! D47 D(13,5,6,1) -92.6958 -134.9766 -62.1101 calculate D2E/DX2 analyti! ! D48 D(14,5,6,1) 112.8008 45.0234 -179.6911 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.381892 3 6 0 1.195581 0.000000 2.105713 4 6 0 2.419818 -0.001959 1.464951 5 6 0 1.747494 -1.995964 0.208680 6 6 0 0.428039 -1.858343 -0.181808 7 1 0 0.774226 0.535179 -0.570834 8 1 0 -0.934535 -0.180067 -0.549339 9 1 0 -0.942221 -0.171208 1.926837 10 1 0 1.149614 -0.169068 3.193538 11 1 0 3.339780 -0.182666 2.038071 12 1 0 2.566973 0.531292 0.513313 13 1 0 2.551341 -1.942248 -0.540574 14 1 0 1.994998 -2.553686 1.123449 15 1 0 -0.374004 -2.308652 0.420756 16 1 0 0.182935 -1.692736 -1.241530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381892 0.000000 3 C 2.421454 1.397616 0.000000 4 C 2.828711 2.421244 1.381787 0.000000 5 C 2.661044 2.900695 2.808418 2.450773 0.000000 6 C 1.915649 2.466134 3.045540 3.182006 1.382889 7 H 1.100770 2.167714 2.761858 2.672248 2.821627 8 H 1.098887 2.153006 3.408683 3.916730 3.326463 9 H 2.151696 1.101843 2.152093 3.397836 3.676461 10 H 3.398365 2.152268 1.101845 2.151595 3.550266 11 H 3.916788 3.408528 2.153028 1.098841 3.028216 12 H 2.671163 2.761531 2.167654 1.100739 2.674204 13 H 3.251751 3.738655 3.551513 2.793591 1.100198 14 H 3.429792 3.250865 2.850478 2.609292 1.099598 15 H 2.376298 2.528545 3.260760 3.770494 2.154880 16 H 2.107183 3.127486 3.885208 3.897103 2.154740 6 7 8 9 10 6 C 0.000000 7 H 2.449517 0.000000 8 H 2.192783 1.852540 0.000000 9 H 3.028271 3.111838 2.476204 0.000000 10 H 3.842822 3.848036 4.284032 2.445467 0.000000 11 H 4.026660 3.728774 4.996445 4.283460 2.476311 12 H 3.281552 2.095074 3.727710 3.847856 3.111755 13 H 2.155032 3.049048 3.905981 4.629219 4.364928 14 H 2.154660 3.728535 4.124858 3.866380 3.268998 15 H 1.099607 3.223206 2.405443 2.675784 3.819366 16 H 1.100233 2.400638 2.004005 3.690471 4.788096 11 12 13 14 15 11 H 0.000000 12 H 1.852526 0.000000 13 H 3.219809 2.688739 0.000000 14 H 2.875188 3.196327 1.858049 0.000000 15 H 4.574682 4.089401 3.100976 2.483142 0.000000 16 H 4.796015 3.702622 2.482527 3.101280 1.858152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610570 -1.113239 0.654476 2 6 0 0.391107 -1.240653 -0.288940 3 6 0 1.418030 -0.297626 -0.386193 4 6 0 1.466792 0.796455 0.456390 5 6 0 -0.814964 1.396150 -0.207117 6 6 0 -1.577169 0.245183 -0.288969 7 1 0 -0.406898 -0.688980 1.649572 8 1 0 -1.499670 -1.756907 0.602059 9 1 0 0.296818 -1.996380 -1.085209 10 1 0 2.094932 -0.347577 -1.254163 11 1 0 2.170030 1.615904 0.252894 12 1 0 1.129955 0.727230 1.502035 13 1 0 -0.991050 2.115815 0.606218 14 1 0 -0.352419 1.815003 -1.112506 15 1 0 -1.723190 -0.250260 -1.259716 16 1 0 -2.357866 0.048535 0.460934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6751286 3.5927030 2.5057544 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.2313170175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.701D+00 DiagD=T ESCF= 9.954021 Diff= 0.562D+01 RMSDP= 0.243D+00. It= 2 PL= 0.566D-01 DiagD=T ESCF= 4.076217 Diff=-0.588D+01 RMSDP= 0.652D-02. It= 3 PL= 0.150D-01 DiagD=F ESCF= 3.668254 Diff=-0.408D+00 RMSDP= 0.323D-02. It= 4 PL= 0.104D-02 DiagD=F ESCF= 3.604523 Diff=-0.637D-01 RMSDP= 0.986D-03. It= 5 PL= 0.650D-03 DiagD=F ESCF= 3.615264 Diff= 0.107D-01 RMSDP= 0.724D-03. 3-point extrapolation. It= 6 PL= 0.415D-03 DiagD=F ESCF= 3.612700 Diff=-0.256D-02 RMSDP= 0.138D-02. It= 7 PL= 0.140D-02 DiagD=F ESCF= 3.610200 Diff=-0.250D-02 RMSDP= 0.918D-03. It= 8 PL= 0.530D-03 DiagD=F ESCF= 3.614727 Diff= 0.453D-02 RMSDP= 0.688D-03. It= 9 PL= 0.378D-03 DiagD=F ESCF= 3.612421 Diff=-0.231D-02 RMSDP= 0.148D-02. It= 10 PL= 0.182D-03 DiagD=F ESCF= 3.605770 Diff=-0.665D-02 RMSDP= 0.145D-03. 4-point extrapolation. It= 11 PL= 0.127D-03 DiagD=F ESCF= 3.609645 Diff= 0.388D-02 RMSDP= 0.103D-03. It= 12 PL= 0.142D-03 DiagD=F ESCF= 3.609802 Diff= 0.157D-03 RMSDP= 0.631D-03. It= 13 PL= 0.117D-03 DiagD=F ESCF= 3.608552 Diff=-0.125D-02 RMSDP= 0.960D-04. It= 14 PL= 0.982D-04 DiagD=F ESCF= 3.609589 Diff= 0.104D-02 RMSDP= 0.739D-04. 3-point extrapolation. It= 15 PL= 0.703D-04 DiagD=F ESCF= 3.609562 Diff=-0.264D-04 RMSDP= 0.170D-03. It= 16 PL= 0.273D-03 DiagD=F ESCF= 3.609547 Diff=-0.155D-04 RMSDP= 0.875D-04. It= 17 PL= 0.856D-04 DiagD=F ESCF= 3.609577 Diff= 0.299D-04 RMSDP= 0.659D-04. It= 18 PL= 0.617D-04 DiagD=F ESCF= 3.609556 Diff=-0.210D-04 RMSDP= 0.170D-03. It= 19 PL= 0.718D-05 DiagD=F ESCF= 3.609473 Diff=-0.831D-04 RMSDP= 0.603D-05. It= 20 PL= 0.464D-05 DiagD=F ESCF= 3.609530 Diff= 0.573D-04 RMSDP= 0.396D-05. 3-point extrapolation. It= 21 PL= 0.289D-05 DiagD=F ESCF= 3.609530 Diff=-0.774D-07 RMSDP= 0.754D-05. It= 22 PL= 0.972D-05 DiagD=F ESCF= 3.609530 Diff=-0.751D-07 RMSDP= 0.503D-05. It= 23 PL= 0.368D-05 DiagD=F ESCF= 3.609530 Diff= 0.136D-06 RMSDP= 0.376D-05. It= 24 PL= 0.257D-05 DiagD=F ESCF= 3.609530 Diff=-0.690D-07 RMSDP= 0.822D-05. It= 25 PL= 0.117D-05 DiagD=F ESCF= 3.609530 Diff=-0.204D-06 RMSDP= 0.722D-06. 4-point extrapolation. It= 26 PL= 0.663D-06 DiagD=F ESCF= 3.609530 Diff= 0.122D-06 RMSDP= 0.511D-06. It= 27 PL= 0.874D-06 DiagD=F ESCF= 3.609530 Diff= 0.307D-08 RMSDP= 0.271D-05. It= 28 PL= 0.572D-06 DiagD=F ESCF= 3.609530 Diff=-0.251D-07 RMSDP= 0.408D-06. It= 29 PL= 0.459D-06 DiagD=F ESCF= 3.609530 Diff= 0.203D-07 RMSDP= 0.313D-06. 3-point extrapolation. It= 30 PL= 0.324D-06 DiagD=F ESCF= 3.609530 Diff=-0.477D-09 RMSDP= 0.651D-06. It= 31 PL= 0.119D-05 DiagD=F ESCF= 3.609530 Diff=-0.344D-09 RMSDP= 0.383D-06. It= 32 PL= 0.402D-06 DiagD=F ESCF= 3.609530 Diff= 0.674D-09 RMSDP= 0.288D-06. It= 33 PL= 0.290D-06 DiagD=F ESCF= 3.609530 Diff=-0.419D-09 RMSDP= 0.674D-06. It= 34 PL= 0.586D-07 DiagD=F ESCF= 3.609530 Diff=-0.133D-08 RMSDP= 0.456D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 17 J= 13 Difference= 8.7427493566D-05 Max difference between analytic and numerical forces: I= 17 Difference= 5.6904491575D-05 Energy= 0.132650378402 NIter= 35. Dipole moment= -0.261999 0.004648 0.085872 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37392 -1.18130 -1.09152 -0.89696 -0.80192 Alpha occ. eigenvalues -- -0.69294 -0.61611 -0.58028 -0.53148 -0.51957 Alpha occ. eigenvalues -- -0.48680 -0.47545 -0.45118 -0.43698 -0.42727 Alpha occ. eigenvalues -- -0.34628 -0.29575 Alpha virt. eigenvalues -- 0.00577 0.05011 0.10345 0.15212 0.15396 Alpha virt. eigenvalues -- 0.16046 0.16270 0.16757 0.17067 0.18791 Alpha virt. eigenvalues -- 0.18900 0.19204 0.20564 0.20659 0.20836 Alpha virt. eigenvalues -- 0.21954 0.22301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.190018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.190450 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.246369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.189314 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.885741 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900583 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877920 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.879844 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.896438 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889959 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.894787 0.000000 0.000000 0.000000 14 H 0.000000 0.890295 0.000000 0.000000 15 H 0.000000 0.000000 0.892756 0.000000 16 H 0.000000 0.000000 0.000000 0.890472 Mulliken atomic charges: 1 1 C -0.137522 2 C -0.190018 3 C -0.147532 4 C -0.190450 5 C -0.246369 6 C -0.189314 7 H 0.114259 8 H 0.099417 9 H 0.122080 10 H 0.120156 11 H 0.103562 12 H 0.110041 13 H 0.105213 14 H 0.109705 15 H 0.107244 16 H 0.109528 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.076154 2 C -0.067938 3 C -0.027376 4 C 0.023152 5 C -0.031450 6 C 0.027458 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.051038 2 C -0.276671 3 C -0.111513 4 C -0.054572 5 C -0.145615 6 C -0.117005 7 H 0.051360 8 H 0.069162 9 H 0.101549 10 H 0.093436 11 H 0.063480 12 H 0.041671 13 H 0.056876 14 H 0.047865 15 H 0.051247 16 H 0.077780 Sum of APT charges= 0.00009 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.171560 2 C -0.175122 3 C -0.018077 4 C 0.050579 5 C -0.040874 6 C 0.012021 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011740750 0.005411313 0.005641226 2 6 -0.009620545 0.014125436 0.007039361 3 6 0.021026246 -0.002820762 -0.005120975 4 6 -0.015553255 0.002455314 0.006778820 5 6 -0.000549246 -0.009442586 -0.002329142 6 6 0.023818334 -0.006877673 -0.004707229 7 1 0.002498536 -0.004598347 -0.000602615 8 1 -0.010282638 0.015312664 -0.000421959 9 1 0.000081426 0.000281624 -0.000119036 10 1 -0.000163437 -0.001112876 -0.000067460 11 1 -0.001065826 -0.003894334 -0.002366964 12 1 -0.000627664 -0.009896833 -0.002016238 13 1 -0.000058354 0.007801928 0.004921203 14 1 0.001104144 0.006417374 0.000756706 15 1 -0.001129841 -0.000720489 0.001240110 16 1 0.002262871 -0.012441752 -0.008625807 ------------------------------------------------------------------- Cartesian Forces: Max 0.023818334 RMS 0.007775441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029835313 RMS 0.005281110 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- 0.01043 0.00180 0.00246 0.00911 -0.05570 Eigenvalues --- 0.01114 0.01348 0.01774 0.01879 0.02150 Eigenvalues --- 0.02499 0.03042 0.03142 0.03594 0.04122 Eigenvalues --- 0.04317 0.04621 0.04722 0.04954 0.05795 Eigenvalues --- 0.06425 0.06750 0.07495 0.10688 0.11581 Eigenvalues --- 0.11634 0.13305 0.15612 0.28227 0.34383 Eigenvalues --- 0.34700 0.34807 0.35413 0.35756 0.36057 Eigenvalues --- 0.36719 0.37210 0.37216 0.47017 0.58524 Eigenvalues --- 0.61252 0.716891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01606 -0.01191 -0.01186 0.07845 -0.00913 R6 R7 R8 R9 R10 1 0.00292 -0.00913 -0.01161 -0.02803 -0.06500 R11 R12 R13 R14 R15 1 -0.00348 -0.02679 -0.00339 -0.00337 -0.35710 R16 R17 A1 A2 A3 1 0.42774 0.30782 -0.13945 -0.04347 0.16934 A4 A5 A6 A7 A8 1 -0.01115 0.00887 0.00748 0.00973 -0.00281 A9 A10 A11 A12 A13 1 -0.00100 -0.01626 0.13181 -0.06463 0.04853 A14 A15 A16 A17 A18 1 -0.00370 0.00120 0.04990 0.02494 -0.02939 A19 A20 A21 A22 A23 1 0.10800 0.18234 0.10919 -0.02953 -0.04390 A24 A25 A26 A27 A28 1 0.06108 -0.04355 -0.12532 0.04973 0.02685 A29 A30 A31 A32 D1 1 -0.20048 -0.07147 -0.11435 0.08197 -0.03451 D2 D3 D4 D5 D6 1 -0.06913 -0.03559 -0.07021 0.00416 -0.03398 D7 D8 D9 D10 D11 1 0.03853 0.00039 0.05372 -0.07481 0.09217 D12 D13 D14 D15 D16 1 -0.03636 -0.03116 -0.16112 0.03749 -0.07112 D17 D18 D19 D20 D21 1 -0.08028 -0.18890 0.02859 -0.09557 -0.08800 D22 D23 D24 D25 D26 1 -0.04304 -0.07766 0.03322 0.00125 -0.01241 D27 D28 D29 D30 D31 1 -0.08292 -0.11489 -0.12855 0.07738 0.04541 D32 D33 D34 D35 D36 1 0.03175 0.03663 0.07507 -0.04949 0.03669 D37 D38 D39 D40 D41 1 0.01986 -0.04990 0.03628 0.01945 -0.18184 D42 D43 D44 D45 D46 1 -0.09566 -0.11249 -0.03658 0.13606 0.02744 D47 D48 1 -0.13514 -0.25292 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01606 -0.01606 0.01905 0.01043 2 R2 0.01191 -0.01191 -0.00510 0.00180 3 R3 0.01186 -0.01186 -0.00050 0.00246 4 R4 -0.07845 0.07845 -0.00114 0.00911 5 R5 0.00913 -0.00913 0.00155 -0.05570 6 R6 -0.00292 0.00292 0.00214 0.01114 7 R7 0.00913 -0.00913 -0.00217 0.01348 8 R8 0.01161 -0.01161 0.00259 0.01774 9 R9 0.02803 -0.02803 -0.00368 0.01879 10 R10 0.06500 -0.06500 -0.00290 0.02150 11 R11 0.00348 -0.00348 0.00202 0.02499 12 R12 0.02679 -0.02679 -0.00002 0.03042 13 R13 0.00339 -0.00339 -0.00205 0.03142 14 R14 0.00337 -0.00337 0.00028 0.03594 15 R15 0.35710 -0.35710 0.00316 0.04122 16 R16 -0.42774 0.42774 -0.00249 0.04317 17 R17 -0.30782 0.30782 -0.00281 0.04621 18 A1 0.13945 -0.13945 0.00169 0.04722 19 A2 0.04347 -0.04347 -0.00243 0.04954 20 A3 -0.16934 0.16934 0.00090 0.05795 21 A4 0.01115 -0.01115 0.00279 0.06425 22 A5 -0.00887 0.00887 -0.00623 0.06750 23 A6 -0.00748 0.00748 -0.00474 0.07495 24 A7 -0.00973 0.00973 0.01340 0.10688 25 A8 0.00281 -0.00281 -0.00240 0.11581 26 A9 0.00100 -0.00100 -0.00298 0.11634 27 A10 0.01626 -0.01626 -0.00643 0.13305 28 A11 -0.13181 0.13181 -0.00904 0.15612 29 A12 0.06463 -0.06463 0.00076 0.28227 30 A13 -0.04853 0.04853 -0.00006 0.34383 31 A14 0.00370 -0.00370 0.00183 0.34700 32 A15 -0.00120 0.00120 -0.00265 0.34807 33 A16 -0.04990 0.04990 -0.00069 0.35413 34 A17 -0.02494 0.02494 0.00021 0.35756 35 A18 0.02939 -0.02939 0.00031 0.36057 36 A19 -0.10800 0.10800 -0.00033 0.36719 37 A20 -0.18234 0.18234 0.00433 0.37210 38 A21 -0.10919 0.10919 0.00179 0.37216 39 A22 0.02953 -0.02953 0.00209 0.47017 40 A23 0.04390 -0.04390 -0.00401 0.58524 41 A24 -0.06108 0.06108 0.00594 0.61252 42 A25 0.04355 -0.04355 0.00010 0.71689 43 A26 0.12532 -0.12532 0.000001000.00000 44 A27 -0.04973 0.04973 0.000001000.00000 45 A28 -0.02685 0.02685 0.000001000.00000 46 A29 0.20048 -0.20048 0.000001000.00000 47 A30 0.07147 -0.07147 0.000001000.00000 48 A31 0.11435 -0.11435 0.000001000.00000 49 A32 -0.08197 0.08197 0.000001000.00000 50 D1 0.03451 -0.03451 0.000001000.00000 51 D2 0.06913 -0.06913 0.000001000.00000 52 D3 0.03559 -0.03559 0.000001000.00000 53 D4 0.07021 -0.07021 0.000001000.00000 54 D5 -0.00416 0.00416 0.000001000.00000 55 D6 0.03398 -0.03398 0.000001000.00000 56 D7 -0.03853 0.03853 0.000001000.00000 57 D8 -0.00039 0.00039 0.000001000.00000 58 D9 -0.05372 0.05372 0.000001000.00000 59 D10 0.07481 -0.07481 0.000001000.00000 60 D11 -0.09217 0.09217 0.000001000.00000 61 D12 0.03636 -0.03636 0.000001000.00000 62 D13 0.03116 -0.03116 0.000001000.00000 63 D14 0.16112 -0.16112 0.000001000.00000 64 D15 -0.03749 0.03749 0.000001000.00000 65 D16 0.07112 -0.07112 0.000001000.00000 66 D17 0.08028 -0.08028 0.000001000.00000 67 D18 0.18890 -0.18890 0.000001000.00000 68 D19 -0.02859 0.02859 0.000001000.00000 69 D20 0.09557 -0.09557 0.000001000.00000 70 D21 0.08800 -0.08800 0.000001000.00000 71 D22 0.04304 -0.04304 0.000001000.00000 72 D23 0.07766 -0.07766 0.000001000.00000 73 D24 -0.03322 0.03322 0.000001000.00000 74 D25 -0.00125 0.00125 0.000001000.00000 75 D26 0.01241 -0.01241 0.000001000.00000 76 D27 0.08292 -0.08292 0.000001000.00000 77 D28 0.11489 -0.11489 0.000001000.00000 78 D29 0.12855 -0.12855 0.000001000.00000 79 D30 -0.07738 0.07738 0.000001000.00000 80 D31 -0.04541 0.04541 0.000001000.00000 81 D32 -0.03175 0.03175 0.000001000.00000 82 D33 -0.03663 0.03663 0.000001000.00000 83 D34 -0.07507 0.07507 0.000001000.00000 84 D35 0.04949 -0.04949 0.000001000.00000 85 D36 -0.03669 0.03669 0.000001000.00000 86 D37 -0.01986 0.01986 0.000001000.00000 87 D38 0.04990 -0.04990 0.000001000.00000 88 D39 -0.03628 0.03628 0.000001000.00000 89 D40 -0.01945 0.01945 0.000001000.00000 90 D41 0.18184 -0.18184 0.000001000.00000 91 D42 0.09566 -0.09566 0.000001000.00000 92 D43 0.11249 -0.11249 0.000001000.00000 93 D44 0.03658 -0.03658 0.000001000.00000 94 D45 -0.13606 0.13606 0.000001000.00000 95 D46 -0.02744 0.02744 0.000001000.00000 96 D47 0.13514 -0.13514 0.000001000.00000 97 D48 0.25292 -0.25292 0.000001000.00000 RFO step: Lambda0=2.497050735D-02 Lambda=-8.45799210D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.208 Iteration 1 RMS(Cart)= 0.03268426 RMS(Int)= 0.00062044 Iteration 2 RMS(Cart)= 0.00058781 RMS(Int)= 0.00034136 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00034136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 0.00532 0.00000 0.00281 0.00282 2.61422 R2 2.08015 -0.00017 0.00000 0.00296 0.00296 2.08311 R3 2.07660 0.00645 0.00000 0.00271 0.00271 2.07931 R4 2.64111 0.00749 0.00000 -0.02036 -0.02054 2.62057 R5 2.08218 -0.00017 0.00000 0.00232 0.00232 2.08450 R6 2.61120 -0.01153 0.00000 -0.00102 -0.00123 2.60997 R7 2.08218 0.00011 0.00000 0.00239 0.00239 2.08458 R8 2.07651 -0.00149 0.00000 0.00267 0.00267 2.07918 R9 2.08009 0.00145 0.00000 0.00820 0.00877 2.08886 R10 2.61328 -0.00422 0.00000 0.01624 0.01646 2.62974 R11 2.07907 -0.00301 0.00000 0.00025 0.00025 2.07932 R12 2.07794 0.00123 0.00000 0.00829 0.00901 2.08695 R13 2.07796 0.00180 0.00000 0.00062 0.00062 2.07858 R14 2.07914 0.00593 0.00000 0.00051 0.00051 2.07965 R15 6.04018 -0.00739 0.00000 0.06173 0.06109 6.10128 R16 3.62005 0.02984 0.00000 -0.07357 -0.07340 3.54665 R17 4.63129 -0.00451 0.00000 -0.16098 -0.16076 4.47053 A1 2.11598 -0.00204 0.00000 0.04042 0.04009 2.15607 A2 2.09428 -0.00019 0.00000 0.01559 0.01567 2.10996 A3 2.00268 -0.00090 0.00000 -0.04740 -0.04751 1.95517 A4 2.11519 -0.00679 0.00000 0.00081 0.00065 2.11583 A5 2.08814 0.00314 0.00000 -0.00102 -0.00098 2.08717 A6 2.06619 0.00342 0.00000 -0.00169 -0.00166 2.06453 A7 2.11501 0.00463 0.00000 -0.00386 -0.00428 2.11074 A8 2.06646 -0.00225 0.00000 0.00083 0.00097 2.06743 A9 2.08813 -0.00207 0.00000 0.00089 0.00106 2.08919 A10 2.09454 -0.00208 0.00000 0.00466 0.00456 2.09910 A11 2.11608 0.00023 0.00000 -0.03826 -0.03829 2.07779 A12 2.00277 0.00191 0.00000 0.01993 0.01929 2.02206 A13 2.09435 0.00143 0.00000 -0.01152 -0.01182 2.08254 A14 2.09456 -0.00144 0.00000 -0.00170 -0.00205 2.09251 A15 2.01181 0.00105 0.00000 0.00110 0.00114 2.01295 A16 2.09491 -0.00172 0.00000 -0.01419 -0.01467 2.08024 A17 2.09383 -0.00116 0.00000 -0.00318 -0.00313 2.09070 A18 2.01192 0.00033 0.00000 0.00791 0.00799 2.01991 A19 0.85459 0.00172 0.00000 -0.03725 -0.03687 0.81773 A20 0.91718 -0.00155 0.00000 -0.06728 -0.06662 0.85056 A21 1.66585 0.00519 0.00000 -0.03285 -0.03235 1.63350 A22 1.83928 -0.01103 0.00000 -0.01261 -0.01212 1.82716 A23 1.55441 0.01429 0.00000 0.02431 0.02457 1.57899 A24 1.56660 0.00784 0.00000 -0.00086 -0.00028 1.56632 A25 1.94253 -0.00467 0.00000 -0.00644 -0.00711 1.93542 A26 1.55846 -0.00362 0.00000 0.03489 0.03566 1.59412 A27 1.90236 0.00151 0.00000 -0.00761 -0.00821 1.89415 A28 1.67994 -0.00375 0.00000 -0.02466 -0.02496 1.65499 A29 1.49521 -0.00031 0.00000 0.06524 0.06573 1.56094 A30 1.85765 -0.00027 0.00000 0.02306 0.02337 1.88102 A31 1.75410 -0.00148 0.00000 0.02195 0.02189 1.77600 A32 1.46622 0.00837 0.00000 -0.02336 -0.02332 1.44291 D1 -0.60483 -0.00033 0.00000 0.01312 0.01334 -0.59149 D2 2.71651 0.00077 0.00000 0.02572 0.02602 2.74253 D3 2.95124 0.00867 0.00000 -0.00010 -0.00026 2.95098 D4 -0.01060 0.00978 0.00000 0.01250 0.01241 0.00181 D5 -0.00166 0.00236 0.00000 -0.00637 -0.00638 -0.00804 D6 -2.96626 0.00058 0.00000 0.00734 0.00745 -2.95881 D7 2.96239 0.00126 0.00000 -0.01875 -0.01884 2.94355 D8 -0.00222 -0.00052 0.00000 -0.00504 -0.00500 -0.00722 D9 -2.95050 -0.00177 0.00000 -0.01186 -0.01149 -2.96199 D10 0.60430 -0.00236 0.00000 0.02203 0.02226 0.62656 D11 0.01194 0.00002 0.00000 -0.02576 -0.02551 -0.01357 D12 -2.71644 -0.00056 0.00000 0.00813 0.00823 -2.70821 D13 -1.71836 -0.00644 0.00000 -0.00963 -0.00859 -1.72695 D14 1.81616 -0.00613 0.00000 0.02510 0.02622 1.84238 D15 2.69388 0.00171 0.00000 0.00457 0.00463 2.69851 D16 -0.00257 0.00814 0.00000 0.02673 0.02673 0.02416 D17 -0.00271 -0.00122 0.00000 0.03523 0.03545 0.03273 D18 -2.69916 0.00521 0.00000 0.05739 0.05755 -2.64162 D19 -2.06305 -0.00132 0.00000 -0.02065 -0.02097 -2.08402 D20 1.50345 -0.00425 0.00000 0.01168 0.01180 1.51525 D21 2.67805 0.00184 0.00000 0.02841 0.02896 2.70701 D22 1.34441 -0.01090 0.00000 -0.01104 -0.01137 1.33304 D23 -1.61744 -0.00979 0.00000 0.00156 0.00131 -1.61613 D24 -1.24099 0.00473 0.00000 0.00572 0.00515 -1.23584 D25 0.95511 0.00193 0.00000 0.01076 0.01070 0.96581 D26 2.95622 0.00361 0.00000 0.01450 0.01423 2.97045 D27 0.93207 0.00123 0.00000 0.03245 0.03230 0.96437 D28 3.12817 -0.00157 0.00000 0.03749 0.03785 -3.11716 D29 -1.15390 0.00011 0.00000 0.04123 0.04138 -1.11252 D30 2.94702 0.00329 0.00000 -0.01121 -0.01143 2.93559 D31 -1.14007 0.00049 0.00000 -0.00617 -0.00588 -1.14594 D32 0.86104 0.00217 0.00000 -0.00243 -0.00235 0.85869 D33 -0.94952 -0.00288 0.00000 -0.01882 -0.01891 -0.96843 D34 2.01292 -0.00109 0.00000 -0.03271 -0.03294 1.97998 D35 0.71627 0.00000 0.00000 0.01960 0.01967 0.73594 D36 2.89315 0.00031 0.00000 -0.00835 -0.00814 2.88501 D37 -1.38321 0.00147 0.00000 -0.00085 -0.00123 -1.38445 D38 2.85176 0.00018 0.00000 0.02277 0.02284 2.87460 D39 -1.25455 0.00049 0.00000 -0.00517 -0.00497 -1.25951 D40 0.75227 0.00165 0.00000 0.00232 0.00194 0.75422 D41 -1.39993 -0.00014 0.00000 0.05828 0.05803 -1.34190 D42 0.77695 0.00018 0.00000 0.03033 0.03022 0.80717 D43 2.78377 0.00133 0.00000 0.03783 0.03713 2.82091 D44 0.29113 -0.00426 0.00000 -0.00172 -0.00199 0.28914 D45 -1.68033 -0.00119 0.00000 -0.03928 -0.03939 -1.71972 D46 1.90640 0.00524 0.00000 -0.01712 -0.01729 1.88912 D47 -1.61785 -0.00136 0.00000 0.04213 0.04203 -1.57582 D48 1.96874 -0.00429 0.00000 0.07279 0.07284 2.04159 Item Value Threshold Converged? Maximum Force 0.029835 0.000450 NO RMS Force 0.005281 0.000300 NO Maximum Displacement 0.087148 0.001800 NO RMS Displacement 0.032526 0.001200 NO Predicted change in Energy= 1.769347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000119 0.003238 -0.009582 2 6 0 0.005298 -0.010503 1.373727 3 6 0 1.193786 -0.022933 2.088151 4 6 0 2.412615 -0.031499 1.438599 5 6 0 1.756104 -1.971642 0.254797 6 6 0 0.432642 -1.817880 -0.146894 7 1 0 0.762891 0.518208 -0.616316 8 1 0 -0.929915 -0.165900 -0.572735 9 1 0 -0.935018 -0.195148 1.920062 10 1 0 1.152071 -0.209816 3.174515 11 1 0 3.340259 -0.210980 2.002360 12 1 0 2.523048 0.537034 0.497092 13 1 0 2.558566 -1.898799 -0.494520 14 1 0 1.994018 -2.581557 1.144195 15 1 0 -0.366283 -2.283520 0.448723 16 1 0 0.199839 -1.648430 -1.209061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383387 0.000000 3 C 2.413713 1.386745 0.000000 4 C 2.813996 2.408283 1.381136 0.000000 5 C 2.655848 2.857166 2.734018 2.365703 0.000000 6 C 1.876805 2.400317 2.965906 3.102457 1.391600 7 H 1.102334 2.194027 2.791531 2.691922 2.818628 8 H 1.100323 2.165060 3.407471 3.903336 3.340690 9 H 2.153453 1.103072 2.142363 3.386035 3.629211 10 H 3.392766 2.144213 1.103110 2.152713 3.463184 11 H 3.905168 3.399608 2.156402 1.100256 2.943375 12 H 2.628085 2.721645 2.147550 1.105378 2.634458 13 H 3.224680 3.684452 3.471554 2.691665 1.100330 14 H 3.462369 3.258529 2.842178 2.600902 1.104368 15 H 2.360837 2.481998 3.198717 3.711297 2.153927 16 H 2.051011 3.064547 3.808120 3.810636 2.160858 6 7 8 9 10 6 C 0.000000 7 H 2.405561 0.000000 8 H 2.183331 1.826333 0.000000 9 H 2.962441 3.134482 2.492974 0.000000 10 H 3.759681 3.879675 4.287012 2.435120 0.000000 11 H 3.956723 3.745932 4.986735 4.276098 2.482361 12 H 3.214053 2.082831 3.682608 3.810401 3.099348 13 H 2.155678 3.013504 3.895966 4.575780 4.276998 14 H 2.165181 3.771420 4.163247 3.856963 3.233609 15 H 1.099936 3.202970 2.417720 2.617173 3.746410 16 H 1.100503 2.315749 1.969556 3.631988 4.710848 11 12 13 14 15 11 H 0.000000 12 H 1.869008 0.000000 13 H 3.113549 2.630179 0.000000 14 H 2.858049 3.228657 1.862864 0.000000 15 H 4.521909 4.038081 3.097169 2.478614 0.000000 16 H 4.716113 3.617252 2.477266 3.102840 1.863351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708116 -1.069502 0.647443 2 6 0 0.285682 -1.253149 -0.297225 3 6 0 1.366883 -0.388798 -0.380677 4 6 0 1.480410 0.690775 0.473236 5 6 0 -0.655485 1.443181 -0.211152 6 6 0 -1.505621 0.344583 -0.294230 7 1 0 -0.522526 -0.664389 1.655699 8 1 0 -1.646184 -1.642581 0.599279 9 1 0 0.135514 -1.982585 -1.110946 10 1 0 2.037661 -0.468803 -1.252748 11 1 0 2.244225 1.462062 0.293605 12 1 0 1.137207 0.586503 1.518798 13 1 0 -0.773769 2.154393 0.620059 14 1 0 -0.202860 1.859467 -1.128467 15 1 0 -1.692073 -0.116439 -1.275329 16 1 0 -2.299713 0.209831 0.455682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6758919 3.7471062 2.5900634 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.1811372277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.567588 Diff= 0.523D+01 RMSDP= 0.243D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 4.083388 Diff=-0.548D+01 RMSDP= 0.613D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.703356 Diff=-0.380D+00 RMSDP= 0.288D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.646648 Diff=-0.567D-01 RMSDP= 0.581D-03. It= 5 PL= 0.710D-03 DiagD=F ESCF= 3.659554 Diff= 0.129D-01 RMSDP= 0.389D-03. It= 6 PL= 0.347D-03 DiagD=F ESCF= 3.658761 Diff=-0.792D-03 RMSDP= 0.517D-03. It= 7 PL= 0.190D-03 DiagD=F ESCF= 3.657772 Diff=-0.989D-03 RMSDP= 0.145D-03. It= 8 PL= 0.140D-03 DiagD=F ESCF= 3.658030 Diff= 0.258D-03 RMSDP= 0.110D-03. 3-point extrapolation. It= 9 PL= 0.106D-03 DiagD=F ESCF= 3.657970 Diff=-0.597D-04 RMSDP= 0.345D-03. It= 10 PL= 0.490D-03 DiagD=F ESCF= 3.657953 Diff=-0.175D-04 RMSDP= 0.123D-03. It= 11 PL= 0.120D-03 DiagD=F ESCF= 3.657989 Diff= 0.366D-04 RMSDP= 0.928D-04. It= 12 PL= 0.902D-04 DiagD=F ESCF= 3.657947 Diff=-0.423D-04 RMSDP= 0.294D-03. It= 13 PL= 0.779D-05 DiagD=F ESCF= 3.657706 Diff=-0.241D-03 RMSDP= 0.224D-05. It= 14 PL= 0.496D-05 DiagD=F ESCF= 3.657890 Diff= 0.184D-03 RMSDP= 0.136D-05. It= 15 PL= 0.239D-05 DiagD=F ESCF= 3.657890 Diff=-0.993D-08 RMSDP= 0.140D-05. It= 16 PL= 0.458D-06 DiagD=F ESCF= 3.657890 Diff=-0.788D-08 RMSDP= 0.380D-06. It= 17 PL= 0.288D-06 DiagD=F ESCF= 3.657890 Diff= 0.204D-08 RMSDP= 0.282D-06. 3-point extrapolation. It= 18 PL= 0.175D-06 DiagD=F ESCF= 3.657890 Diff=-0.406D-09 RMSDP= 0.577D-06. It= 19 PL= 0.596D-06 DiagD=F ESCF= 3.657890 Diff=-0.302D-09 RMSDP= 0.349D-06. It= 20 PL= 0.207D-06 DiagD=F ESCF= 3.657890 Diff= 0.570D-09 RMSDP= 0.260D-06. It= 21 PL= 0.152D-06 DiagD=F ESCF= 3.657890 Diff=-0.326D-09 RMSDP= 0.567D-06. It= 22 PL= 0.598D-07 DiagD=F ESCF= 3.657890 Diff=-0.101D-08 RMSDP= 0.590D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 3 J= 2 Difference= 8.3071593411D-05 Max difference between analytic and numerical forces: I= 36 Difference= 3.9098743794D-05 Energy= 0.134427621114 NIter= 23. Dipole moment= -0.277929 0.035325 0.097092 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008383932 -0.010787089 -0.007782609 2 6 -0.013359295 0.020404502 0.018850855 3 6 0.010916226 -0.003072642 0.005383733 4 6 -0.007761395 -0.003004673 -0.004943117 5 6 0.008671262 -0.002888948 0.003035636 6 6 0.017440027 0.003439174 -0.007218518 7 1 0.003104289 -0.000845438 0.003687077 8 1 -0.012687395 0.016514828 0.002121292 9 1 -0.000227632 0.001862210 -0.000889030 10 1 0.000104699 -0.000180594 -0.000309480 11 1 -0.002110613 -0.003916493 -0.004023097 12 1 0.002650454 -0.009885992 0.000204943 13 1 0.000042753 0.005334151 0.004651780 14 1 -0.000017446 0.007315249 -0.002031197 15 1 -0.001516495 -0.002408239 0.000130620 16 1 0.003134494 -0.017880006 -0.010868888 ------------------------------------------------------------------- Cartesian Forces: Max 0.020404502 RMS 0.008010940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026377918 RMS 0.006019701 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- 0.01279 0.00238 0.00277 0.01026 0.01170 Eigenvalues --- -0.06688 0.01464 0.01839 0.02019 0.02239 Eigenvalues --- 0.02529 0.03116 0.03349 0.03687 0.04263 Eigenvalues --- 0.04371 0.04707 0.04763 0.05051 0.06040 Eigenvalues --- 0.06571 0.07387 0.08518 0.11194 0.11634 Eigenvalues --- 0.11865 0.15025 0.16476 0.27039 0.33971 Eigenvalues --- 0.34581 0.34632 0.35269 0.35557 0.35897 Eigenvalues --- 0.36363 0.37065 0.37186 0.47036 0.57807 Eigenvalues --- 0.61198 0.728631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01748 -0.01184 -0.01182 0.08015 -0.00888 R6 R7 R8 R9 R10 1 0.00555 -0.00888 -0.01156 -0.03230 -0.06857 R11 R12 R13 R14 R15 1 -0.00360 -0.03289 -0.00354 -0.00349 -0.33029 R16 R17 A1 A2 A3 1 0.41486 0.31384 -0.14570 -0.04803 0.17754 A4 A5 A6 A7 A8 1 -0.01172 0.00934 0.00783 0.01397 -0.00452 A9 A10 A11 A12 A13 1 -0.00289 -0.01687 0.14139 -0.06617 0.05018 A14 A15 A16 A17 A18 1 -0.00198 0.00239 0.05230 0.02554 -0.02902 A19 A20 A21 A22 A23 1 0.10103 0.18021 0.10393 -0.01328 -0.05234 A24 A25 A26 A27 A28 1 0.05117 -0.04288 -0.11993 0.05059 0.02808 A29 A30 A31 A32 D1 1 -0.20002 -0.07151 -0.11059 0.07582 -0.04979 D2 D3 D4 D5 D6 1 -0.08382 -0.03882 -0.07285 0.00485 -0.03389 D7 D8 D9 D10 D11 1 0.03866 -0.00009 0.05733 -0.07273 0.09641 D12 D13 D14 D15 D16 1 -0.03365 -0.04035 -0.17419 0.03261 -0.07583 D17 D18 D19 D20 D21 1 -0.08666 -0.19510 0.02886 -0.09848 -0.10611 D22 D23 D24 D25 D26 1 -0.03582 -0.06986 0.03351 -0.00173 -0.01352 D27 D28 D29 D30 D31 1 -0.08723 -0.12247 -0.13426 0.08087 0.04563 D32 D33 D34 D35 D36 1 0.03384 0.03477 0.07384 -0.04632 0.03792 D37 D38 D39 D40 D41 1 0.02340 -0.05202 0.03223 0.01770 -0.18805 D42 D43 D44 D45 D46 1 -0.10381 -0.11833 -0.03755 0.12892 0.02048 D47 D48 1 -0.13385 -0.25313 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01748 -0.01748 0.01932 0.01279 2 R2 0.01184 -0.01184 0.00110 0.00238 3 R3 0.01182 -0.01182 -0.00381 0.00277 4 R4 -0.08015 0.08015 -0.00108 0.01026 5 R5 0.00888 -0.00888 0.00191 0.01170 6 R6 -0.00555 0.00555 -0.00558 -0.06688 7 R7 0.00888 -0.00888 -0.00169 0.01464 8 R8 0.01156 -0.01156 0.00272 0.01839 9 R9 0.03230 -0.03230 -0.00302 0.02019 10 R10 0.06857 -0.06857 -0.00424 0.02239 11 R11 0.00360 -0.00360 -0.00218 0.02529 12 R12 0.03289 -0.03289 0.00052 0.03116 13 R13 0.00354 -0.00354 -0.00220 0.03349 14 R14 0.00349 -0.00349 0.00077 0.03687 15 R15 0.33029 -0.33029 0.00222 0.04263 16 R16 -0.41486 0.41486 0.00352 0.04371 17 R17 -0.31384 0.31384 -0.00233 0.04707 18 A1 0.14570 -0.14570 0.00011 0.04763 19 A2 0.04803 -0.04803 0.00217 0.05051 20 A3 -0.17754 0.17754 -0.00064 0.06040 21 A4 0.01172 -0.01172 0.00281 0.06571 22 A5 -0.00934 0.00934 -0.00621 0.07387 23 A6 -0.00783 0.00783 -0.00597 0.08518 24 A7 -0.01397 0.01397 -0.01083 0.11194 25 A8 0.00452 -0.00452 0.00046 0.11634 26 A9 0.00289 -0.00289 -0.00908 0.11865 27 A10 0.01687 -0.01687 -0.00331 0.15025 28 A11 -0.14139 0.14139 -0.01478 0.16476 29 A12 0.06617 -0.06617 0.00001 0.27039 30 A13 -0.05018 0.05018 -0.00084 0.33971 31 A14 0.00198 -0.00198 -0.00276 0.34581 32 A15 -0.00239 0.00239 0.00259 0.34632 33 A16 -0.05230 0.05230 -0.00066 0.35269 34 A17 -0.02554 0.02554 -0.00153 0.35557 35 A18 0.02902 -0.02902 0.00014 0.35897 36 A19 -0.10103 0.10103 -0.00056 0.36363 37 A20 -0.18021 0.18021 0.00382 0.37065 38 A21 -0.10393 0.10393 0.00214 0.37186 39 A22 0.01328 -0.01328 -0.00297 0.47036 40 A23 0.05234 -0.05234 0.00043 0.57807 41 A24 -0.05117 0.05117 0.00749 0.61198 42 A25 0.04288 -0.04288 0.00666 0.72863 43 A26 0.11993 -0.11993 0.000001000.00000 44 A27 -0.05059 0.05059 0.000001000.00000 45 A28 -0.02808 0.02808 0.000001000.00000 46 A29 0.20002 -0.20002 0.000001000.00000 47 A30 0.07151 -0.07151 0.000001000.00000 48 A31 0.11059 -0.11059 0.000001000.00000 49 A32 -0.07582 0.07582 0.000001000.00000 50 D1 0.04979 -0.04979 0.000001000.00000 51 D2 0.08382 -0.08382 0.000001000.00000 52 D3 0.03882 -0.03882 0.000001000.00000 53 D4 0.07285 -0.07285 0.000001000.00000 54 D5 -0.00485 0.00485 0.000001000.00000 55 D6 0.03389 -0.03389 0.000001000.00000 56 D7 -0.03866 0.03866 0.000001000.00000 57 D8 0.00009 -0.00009 0.000001000.00000 58 D9 -0.05733 0.05733 0.000001000.00000 59 D10 0.07273 -0.07273 0.000001000.00000 60 D11 -0.09641 0.09641 0.000001000.00000 61 D12 0.03365 -0.03365 0.000001000.00000 62 D13 0.04035 -0.04035 0.000001000.00000 63 D14 0.17419 -0.17419 0.000001000.00000 64 D15 -0.03261 0.03261 0.000001000.00000 65 D16 0.07583 -0.07583 0.000001000.00000 66 D17 0.08666 -0.08666 0.000001000.00000 67 D18 0.19510 -0.19510 0.000001000.00000 68 D19 -0.02886 0.02886 0.000001000.00000 69 D20 0.09848 -0.09848 0.000001000.00000 70 D21 0.10611 -0.10611 0.000001000.00000 71 D22 0.03582 -0.03582 0.000001000.00000 72 D23 0.06986 -0.06986 0.000001000.00000 73 D24 -0.03351 0.03351 0.000001000.00000 74 D25 0.00173 -0.00173 0.000001000.00000 75 D26 0.01352 -0.01352 0.000001000.00000 76 D27 0.08723 -0.08723 0.000001000.00000 77 D28 0.12247 -0.12247 0.000001000.00000 78 D29 0.13426 -0.13426 0.000001000.00000 79 D30 -0.08087 0.08087 0.000001000.00000 80 D31 -0.04563 0.04563 0.000001000.00000 81 D32 -0.03384 0.03384 0.000001000.00000 82 D33 -0.03477 0.03477 0.000001000.00000 83 D34 -0.07384 0.07384 0.000001000.00000 84 D35 0.04632 -0.04632 0.000001000.00000 85 D36 -0.03792 0.03792 0.000001000.00000 86 D37 -0.02340 0.02340 0.000001000.00000 87 D38 0.05202 -0.05202 0.000001000.00000 88 D39 -0.03223 0.03223 0.000001000.00000 89 D40 -0.01770 0.01770 0.000001000.00000 90 D41 0.18805 -0.18805 0.000001000.00000 91 D42 0.10381 -0.10381 0.000001000.00000 92 D43 0.11833 -0.11833 0.000001000.00000 93 D44 0.03755 -0.03755 0.000001000.00000 94 D45 -0.12892 0.12892 0.000001000.00000 95 D46 -0.02048 0.02048 0.000001000.00000 96 D47 0.13385 -0.13385 0.000001000.00000 97 D48 0.25313 -0.25313 0.000001000.00000 RFO step: Lambda0=2.675182627D-02 Lambda=-7.60672518D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.203 Iteration 1 RMS(Cart)= 0.03098675 RMS(Int)= 0.00067490 Iteration 2 RMS(Cart)= 0.00061422 RMS(Int)= 0.00037978 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00037978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61422 0.01560 0.00000 0.00222 0.00223 2.61645 R2 2.08311 -0.00028 0.00000 0.00260 0.00260 2.08571 R3 2.07931 0.00710 0.00000 0.00249 0.00249 2.08180 R4 2.62057 0.00870 0.00000 -0.01917 -0.01934 2.60122 R5 2.08450 -0.00056 0.00000 0.00224 0.00224 2.08675 R6 2.60997 0.00378 0.00000 -0.00147 -0.00166 2.60831 R7 2.08458 -0.00028 0.00000 0.00208 0.00208 2.08666 R8 2.07918 -0.00320 0.00000 0.00239 0.00239 2.08157 R9 2.08886 0.00103 0.00000 0.00936 0.01008 2.09894 R10 2.62974 0.00273 0.00000 0.01603 0.01624 2.64598 R11 2.07932 -0.00278 0.00000 0.00053 0.00053 2.07985 R12 2.08695 -0.00057 0.00000 0.00971 0.01057 2.09753 R13 2.07858 0.00219 0.00000 0.00044 0.00044 2.07902 R14 2.07965 0.00707 0.00000 0.00027 0.00027 2.07992 R15 6.10128 -0.00939 0.00000 0.07905 0.07825 6.17953 R16 3.54665 0.02638 0.00000 -0.06440 -0.06421 3.48244 R17 4.47053 -0.00695 0.00000 -0.14112 -0.14082 4.32971 A1 2.15607 -0.00545 0.00000 0.04282 0.04238 2.19845 A2 2.10996 -0.00126 0.00000 0.01652 0.01656 2.12652 A3 1.95517 0.00188 0.00000 -0.04946 -0.04959 1.90558 A4 2.11583 -0.00979 0.00000 0.00202 0.00181 2.11764 A5 2.08717 0.00371 0.00000 -0.00174 -0.00168 2.08549 A6 2.06453 0.00561 0.00000 -0.00231 -0.00225 2.06228 A7 2.11074 0.00358 0.00000 -0.00562 -0.00605 2.10468 A8 2.06743 -0.00179 0.00000 0.00125 0.00138 2.06881 A9 2.08919 -0.00152 0.00000 0.00193 0.00210 2.09129 A10 2.09910 -0.00342 0.00000 0.00512 0.00501 2.10411 A11 2.07779 0.00130 0.00000 -0.04216 -0.04208 2.03571 A12 2.02206 0.00131 0.00000 0.02007 0.01912 2.04118 A13 2.08254 0.00127 0.00000 -0.01200 -0.01229 2.07025 A14 2.09251 -0.00283 0.00000 -0.00353 -0.00385 2.08866 A15 2.01295 0.00175 0.00000 0.00076 0.00063 2.01357 A16 2.08024 -0.00091 0.00000 -0.01331 -0.01375 2.06649 A17 2.09070 -0.00300 0.00000 -0.00307 -0.00299 2.08770 A18 2.01991 -0.00018 0.00000 0.00725 0.00733 2.02724 A19 0.81773 0.00185 0.00000 -0.03492 -0.03445 0.78327 A20 0.85056 -0.00206 0.00000 -0.06556 -0.06492 0.78564 A21 1.63350 0.01078 0.00000 -0.03249 -0.03191 1.60159 A22 1.82716 -0.01187 0.00000 -0.01477 -0.01417 1.81299 A23 1.57899 0.01432 0.00000 0.02307 0.02331 1.60230 A24 1.56632 0.01052 0.00000 -0.00204 -0.00143 1.56490 A25 1.93542 -0.00495 0.00000 -0.00261 -0.00335 1.93206 A26 1.59412 -0.00363 0.00000 0.03690 0.03768 1.63179 A27 1.89415 0.00306 0.00000 -0.00926 -0.00991 1.88424 A28 1.65499 -0.00384 0.00000 -0.02333 -0.02364 1.63134 A29 1.56094 0.00035 0.00000 0.06789 0.06847 1.62941 A30 1.88102 -0.00169 0.00000 0.02176 0.02201 1.90302 A31 1.77600 -0.00156 0.00000 0.02051 0.02047 1.79646 A32 1.44291 0.01302 0.00000 -0.02249 -0.02245 1.42045 D1 -0.59149 -0.00461 0.00000 0.02090 0.02115 -0.57033 D2 2.74253 -0.00239 0.00000 0.03355 0.03389 2.77642 D3 2.95098 0.00995 0.00000 0.00115 0.00100 2.95198 D4 0.00181 0.01217 0.00000 0.01381 0.01373 0.01554 D5 -0.00804 0.00376 0.00000 -0.00611 -0.00610 -0.01414 D6 -2.95881 0.00233 0.00000 0.00820 0.00833 -2.95048 D7 2.94355 0.00139 0.00000 -0.01856 -0.01862 2.92493 D8 -0.00722 -0.00003 0.00000 -0.00424 -0.00419 -0.01141 D9 -2.96199 -0.00125 0.00000 -0.01635 -0.01594 -2.97792 D10 0.62656 0.00042 0.00000 0.02128 0.02155 0.64810 D11 -0.01357 0.00017 0.00000 -0.03092 -0.03064 -0.04422 D12 -2.70821 0.00183 0.00000 0.00670 0.00684 -2.70137 D13 -1.72695 -0.00935 0.00000 -0.00219 -0.00108 -1.72803 D14 1.84238 -0.00657 0.00000 0.03667 0.03783 1.88021 D15 2.69851 -0.00045 0.00000 0.00513 0.00521 2.70372 D16 0.02416 0.00930 0.00000 0.02493 0.02494 0.04911 D17 0.03273 -0.00137 0.00000 0.03954 0.03977 0.07250 D18 -2.64162 0.00838 0.00000 0.05934 0.05950 -2.58211 D19 -2.08402 -0.00315 0.00000 -0.01896 -0.01919 -2.10322 D20 1.51525 -0.00398 0.00000 0.01743 0.01763 1.53288 D21 2.70701 0.00191 0.00000 0.03652 0.03729 2.74430 D22 1.33304 -0.01316 0.00000 -0.00777 -0.00811 1.32493 D23 -1.61613 -0.01094 0.00000 0.00489 0.00462 -1.61150 D24 -1.23584 0.00460 0.00000 0.00341 0.00290 -1.23294 D25 0.96581 0.00186 0.00000 0.00994 0.00987 0.97568 D26 2.97045 0.00396 0.00000 0.01261 0.01235 2.98280 D27 0.96437 -0.00042 0.00000 0.03316 0.03308 0.99745 D28 -3.11716 -0.00316 0.00000 0.03970 0.04006 -3.07711 D29 -1.11252 -0.00106 0.00000 0.04236 0.04253 -1.06999 D30 2.93559 0.00424 0.00000 -0.01343 -0.01362 2.92198 D31 -1.14594 0.00150 0.00000 -0.00690 -0.00664 -1.15258 D32 0.85869 0.00360 0.00000 -0.00424 -0.00416 0.85453 D33 -0.96843 -0.00129 0.00000 -0.01942 -0.01955 -0.98798 D34 1.97998 0.00013 0.00000 -0.03399 -0.03425 1.94573 D35 0.73594 0.00064 0.00000 0.02002 0.02007 0.75601 D36 2.88501 0.00128 0.00000 -0.00679 -0.00660 2.87840 D37 -1.38445 0.00295 0.00000 -0.00068 -0.00113 -1.38558 D38 2.87460 0.00045 0.00000 0.02409 0.02413 2.89873 D39 -1.25951 0.00108 0.00000 -0.00271 -0.00255 -1.26206 D40 0.75422 0.00276 0.00000 0.00340 0.00292 0.75714 D41 -1.34190 -0.00089 0.00000 0.06195 0.06166 -1.28024 D42 0.80717 -0.00026 0.00000 0.03515 0.03498 0.84215 D43 2.82091 0.00142 0.00000 0.04126 0.04045 2.86136 D44 0.28914 -0.00640 0.00000 -0.00169 -0.00195 0.28719 D45 -1.71972 -0.00252 0.00000 -0.03687 -0.03699 -1.75671 D46 1.88912 0.00723 0.00000 -0.01707 -0.01726 1.87186 D47 -1.57582 -0.00434 0.00000 0.04031 0.04025 -1.53557 D48 2.04159 -0.00525 0.00000 0.07472 0.07481 2.11640 Item Value Threshold Converged? Maximum Force 0.026378 0.000450 NO RMS Force 0.006020 0.000300 NO Maximum Displacement 0.090237 0.001800 NO RMS Displacement 0.030843 0.001200 NO Predicted change in Energy= 2.749671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002541 0.007815 -0.017974 2 6 0 0.012335 -0.019986 1.366280 3 6 0 1.193100 -0.043621 2.073394 4 6 0 2.406046 -0.056971 1.414840 5 6 0 1.763454 -1.951527 0.298030 6 6 0 0.436114 -1.780723 -0.113711 7 1 0 0.753737 0.497126 -0.661760 8 1 0 -0.922022 -0.149628 -0.595908 9 1 0 -0.926376 -0.219263 1.912634 10 1 0 1.154606 -0.249337 3.157592 11 1 0 3.342193 -0.230235 1.968877 12 1 0 2.475296 0.548728 0.486392 13 1 0 2.563801 -1.861354 -0.452072 14 1 0 1.990780 -2.614598 1.158657 15 1 0 -0.360273 -2.258975 0.475707 16 1 0 0.214707 -1.607578 -1.177864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384568 0.000000 3 C 2.407051 1.376509 0.000000 4 C 2.798926 2.394489 1.380257 0.000000 5 C 2.653243 2.817522 2.667832 2.291186 0.000000 6 C 1.842829 2.338836 2.893783 3.031241 1.400192 7 H 1.103712 2.220367 2.822502 2.710981 2.817202 8 H 1.101641 2.177156 3.407367 3.889438 3.355257 9 H 2.154460 1.104260 2.132808 3.373302 3.583695 10 H 3.387860 2.136863 1.104212 2.154133 3.383082 11 H 3.893266 3.390470 2.159711 1.101522 2.871758 12 H 2.580986 2.676531 2.124495 1.110713 2.606430 13 H 3.200357 3.634147 3.400140 2.601163 1.100609 14 H 3.494940 3.269459 2.843054 2.603753 1.109964 15 H 2.348125 2.438243 3.142191 3.658321 2.153209 16 H 1.999963 3.005673 3.738167 3.732085 2.166837 6 7 8 9 10 6 C 0.000000 7 H 2.364283 0.000000 8 H 2.176584 1.797441 0.000000 9 H 2.898380 3.156500 2.509512 0.000000 10 H 3.682770 3.912205 4.290814 2.425141 0.000000 11 H 3.896984 3.761571 4.976761 4.268954 2.489768 12 H 3.153526 2.069948 3.633297 3.767671 3.084872 13 H 2.155932 2.980391 3.886085 4.524338 4.196916 14 H 2.175145 3.811433 4.199880 3.849144 3.207707 15 H 1.100168 3.182914 2.431721 2.558448 3.677772 16 H 1.100646 2.233090 1.938155 3.575006 4.639440 11 12 13 14 15 11 H 0.000000 12 H 1.885751 0.000000 13 H 3.021165 2.587865 0.000000 14 H 2.857964 3.270065 1.868202 0.000000 15 H 4.478124 3.990459 3.093394 2.473932 0.000000 16 H 4.645452 3.539727 2.471724 3.102879 1.867944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812162 -1.007571 0.640591 2 6 0 0.166644 -1.258197 -0.306062 3 6 0 1.307210 -0.490812 -0.376817 4 6 0 1.497536 0.566169 0.490176 5 6 0 -0.480929 1.482350 -0.213971 6 6 0 -1.427006 0.453640 -0.299011 7 1 0 -0.644055 -0.615993 1.658720 8 1 0 -1.799682 -1.494020 0.598348 9 1 0 -0.046454 -1.952931 -1.137521 10 1 0 1.967861 -0.607455 -1.253869 11 1 0 2.329351 1.272145 0.338417 12 1 0 1.140072 0.425936 1.532403 13 1 0 -0.536624 2.180898 0.634715 14 1 0 -0.034297 1.896190 -1.142020 15 1 0 -1.653754 0.031799 -1.289468 16 1 0 -2.230179 0.389954 0.450841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6872061 3.8850339 2.6698938 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.0730535785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.712600 Diff= 0.538D+01 RMSDP= 0.243D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 4.171554 Diff=-0.554D+01 RMSDP= 0.623D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.782999 Diff=-0.389D+00 RMSDP= 0.300D-02. It= 4 PL= 0.161D-02 DiagD=F ESCF= 3.722602 Diff=-0.604D-01 RMSDP= 0.617D-03. It= 5 PL= 0.702D-03 DiagD=F ESCF= 3.736192 Diff= 0.136D-01 RMSDP= 0.409D-03. It= 6 PL= 0.418D-03 DiagD=F ESCF= 3.735305 Diff=-0.887D-03 RMSDP= 0.545D-03. It= 7 PL= 0.228D-03 DiagD=F ESCF= 3.734201 Diff=-0.110D-02 RMSDP= 0.150D-03. It= 8 PL= 0.164D-03 DiagD=F ESCF= 3.734500 Diff= 0.299D-03 RMSDP= 0.113D-03. 3-point extrapolation. It= 9 PL= 0.123D-03 DiagD=F ESCF= 3.734437 Diff=-0.633D-04 RMSDP= 0.352D-03. It= 10 PL= 0.564D-03 DiagD=F ESCF= 3.734418 Diff=-0.190D-04 RMSDP= 0.126D-03. It= 11 PL= 0.138D-03 DiagD=F ESCF= 3.734458 Diff= 0.396D-04 RMSDP= 0.953D-04. It= 12 PL= 0.103D-03 DiagD=F ESCF= 3.734413 Diff=-0.449D-04 RMSDP= 0.294D-03. It= 13 PL= 0.809D-05 DiagD=F ESCF= 3.734169 Diff=-0.244D-03 RMSDP= 0.150D-05. It= 14 PL= 0.473D-05 DiagD=F ESCF= 3.734353 Diff= 0.184D-03 RMSDP= 0.104D-05. It= 15 PL= 0.217D-05 DiagD=F ESCF= 3.734353 Diff=-0.609D-08 RMSDP= 0.800D-06. It= 16 PL= 0.476D-06 DiagD=F ESCF= 3.734353 Diff=-0.285D-08 RMSDP= 0.112D-06. It= 17 PL= 0.265D-06 DiagD=F ESCF= 3.734353 Diff= 0.940D-09 RMSDP= 0.637D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 3 J= 2 Difference= 9.8985765309D-05 Max difference between analytic and numerical forces: I= 7 Difference= 4.8544287797D-05 Energy= 0.137237637196 NIter= 18. Dipole moment= -0.294025 0.075704 0.104621 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005414904 -0.025536404 -0.020045881 2 6 -0.018049036 0.027291788 0.030738165 3 6 0.001041823 -0.003158297 0.016838604 4 6 0.000122011 -0.008159055 -0.016130572 5 6 0.017760035 0.003303544 0.007885333 6 6 0.011102555 0.011112664 -0.011405171 7 1 0.004346787 0.003433858 0.007760233 8 1 -0.015182354 0.017287072 0.004646447 9 1 -0.000633274 0.003441770 -0.001523512 10 1 0.000354622 0.000815900 -0.000473021 11 1 -0.003053069 -0.003805783 -0.005492881 12 1 0.006457410 -0.010298524 0.002146909 13 1 0.000133954 0.002588004 0.003996246 14 1 -0.001037136 0.009172160 -0.004773860 15 1 -0.001940665 -0.003943347 -0.000865896 16 1 0.003991241 -0.023545351 -0.013301142 ------------------------------------------------------------------- Cartesian Forces: Max 0.030738165 RMS 0.011408318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026255686 RMS 0.007796979 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- 0.01953 0.00233 0.00314 0.01107 0.01215 Eigenvalues --- 0.01522 -0.06650 0.01968 0.02154 0.02394 Eigenvalues --- 0.02580 0.03133 0.03495 0.03835 0.04294 Eigenvalues --- 0.04553 0.04760 0.04782 0.05182 0.06209 Eigenvalues --- 0.06783 0.08154 0.09485 0.11503 0.11653 Eigenvalues --- 0.12474 0.15804 0.18485 0.25828 0.33405 Eigenvalues --- 0.34361 0.34572 0.35151 0.35388 0.35737 Eigenvalues --- 0.36059 0.36980 0.37215 0.47829 0.57323 Eigenvalues --- 0.61364 0.744471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01906 -0.01172 -0.01174 0.08113 -0.00860 R6 R7 R8 R9 R10 1 0.00802 -0.00859 -0.01147 -0.03728 -0.07159 R11 R12 R13 R14 R15 1 -0.00373 -0.03926 -0.00368 -0.00360 -0.30361 R16 R17 A1 A2 A3 1 0.40067 0.31613 -0.15080 -0.05227 0.18528 A4 A5 A6 A7 A8 1 -0.01249 0.00991 0.00818 0.01827 -0.00621 A9 A10 A11 A12 A13 1 -0.00485 -0.01715 0.15001 -0.06603 0.05140 A14 A15 A16 A17 A18 1 -0.00025 0.00451 0.05421 0.02596 -0.02836 A19 A20 A21 A22 A23 1 0.09297 0.17736 0.09805 0.00220 -0.06042 A24 A25 A26 A27 A28 1 0.04098 -0.04249 -0.11377 0.05169 0.02877 A29 A30 A31 A32 D1 1 -0.19899 -0.07095 -0.10658 0.06942 -0.06624 D2 D3 D4 D5 D6 1 -0.09921 -0.04259 -0.07556 0.00548 -0.03360 D7 D8 D9 D10 D11 1 0.03826 -0.00082 0.06120 -0.07005 0.10067 D12 D13 D14 D15 D16 1 -0.03058 -0.05012 -0.18756 0.02779 -0.08015 D17 D18 D19 D20 D21 1 -0.09266 -0.20060 0.02790 -0.10207 -0.12498 D22 D23 D24 D25 D26 1 -0.02908 -0.06204 0.03376 -0.00414 -0.01420 D27 D28 D29 D30 D31 1 -0.09191 -0.12981 -0.13987 0.08400 0.04609 D32 D33 D34 D35 D36 1 0.03603 0.03265 0.07212 -0.04289 0.03892 D37 D38 D39 D40 D41 1 0.02717 -0.05343 0.02838 0.01663 -0.19316 D42 D43 D44 D45 D46 1 -0.11135 -0.12310 -0.03879 0.12116 0.01323 D47 D48 1 -0.13216 -0.25261 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01906 -0.01906 0.02179 0.01953 2 R2 0.01172 -0.01172 0.00106 0.00233 3 R3 0.01174 -0.01174 -0.00251 0.00314 4 R4 -0.08113 0.08113 -0.00053 0.01107 5 R5 0.00860 -0.00860 0.00156 0.01215 6 R6 -0.00802 0.00802 -0.00099 0.01522 7 R7 0.00859 -0.00859 -0.01311 -0.06650 8 R8 0.01147 -0.01147 0.00258 0.01968 9 R9 0.03728 -0.03728 0.00079 0.02154 10 R10 0.07159 -0.07159 -0.00562 0.02394 11 R11 0.00373 -0.00373 -0.00164 0.02580 12 R12 0.03926 -0.03926 0.00125 0.03133 13 R13 0.00368 -0.00368 -0.00159 0.03495 14 R14 0.00360 -0.00360 0.00146 0.03835 15 R15 0.30361 -0.30361 0.00278 0.04294 16 R16 -0.40067 0.40067 0.00507 0.04553 17 R17 -0.31613 0.31613 0.00177 0.04760 18 A1 0.15080 -0.15080 0.00211 0.04782 19 A2 0.05227 -0.05227 0.00135 0.05182 20 A3 -0.18528 0.18528 -0.00135 0.06209 21 A4 0.01249 -0.01249 0.00417 0.06783 22 A5 -0.00991 0.00991 -0.00565 0.08154 23 A6 -0.00818 0.00818 -0.00671 0.09485 24 A7 -0.01827 0.01827 -0.00495 0.11503 25 A8 0.00621 -0.00621 0.00056 0.11653 26 A9 0.00485 -0.00485 0.01301 0.12474 27 A10 0.01715 -0.01715 0.00348 0.15804 28 A11 -0.15001 0.15001 0.01954 0.18485 29 A12 0.06603 -0.06603 -0.00037 0.25828 30 A13 -0.05140 0.05140 -0.00169 0.33405 31 A14 0.00025 -0.00025 -0.00342 0.34361 32 A15 -0.00451 0.00451 0.00259 0.34572 33 A16 -0.05421 0.05421 -0.00065 0.35151 34 A17 -0.02596 0.02596 -0.00319 0.35388 35 A18 0.02836 -0.02836 0.00016 0.35737 36 A19 -0.09297 0.09297 -0.00073 0.36059 37 A20 -0.17736 0.17736 0.00376 0.36980 38 A21 -0.09805 0.09805 0.00197 0.37215 39 A22 -0.00220 0.00220 -0.00810 0.47829 40 A23 0.06042 -0.06042 0.00564 0.57323 41 A24 -0.04098 0.04098 0.00869 0.61364 42 A25 0.04249 -0.04249 0.01319 0.74447 43 A26 0.11377 -0.11377 0.000001000.00000 44 A27 -0.05169 0.05169 0.000001000.00000 45 A28 -0.02877 0.02877 0.000001000.00000 46 A29 0.19899 -0.19899 0.000001000.00000 47 A30 0.07095 -0.07095 0.000001000.00000 48 A31 0.10658 -0.10658 0.000001000.00000 49 A32 -0.06942 0.06942 0.000001000.00000 50 D1 0.06624 -0.06624 0.000001000.00000 51 D2 0.09921 -0.09921 0.000001000.00000 52 D3 0.04259 -0.04259 0.000001000.00000 53 D4 0.07556 -0.07556 0.000001000.00000 54 D5 -0.00548 0.00548 0.000001000.00000 55 D6 0.03360 -0.03360 0.000001000.00000 56 D7 -0.03826 0.03826 0.000001000.00000 57 D8 0.00082 -0.00082 0.000001000.00000 58 D9 -0.06120 0.06120 0.000001000.00000 59 D10 0.07005 -0.07005 0.000001000.00000 60 D11 -0.10067 0.10067 0.000001000.00000 61 D12 0.03058 -0.03058 0.000001000.00000 62 D13 0.05012 -0.05012 0.000001000.00000 63 D14 0.18756 -0.18756 0.000001000.00000 64 D15 -0.02779 0.02779 0.000001000.00000 65 D16 0.08015 -0.08015 0.000001000.00000 66 D17 0.09266 -0.09266 0.000001000.00000 67 D18 0.20060 -0.20060 0.000001000.00000 68 D19 -0.02790 0.02790 0.000001000.00000 69 D20 0.10207 -0.10207 0.000001000.00000 70 D21 0.12498 -0.12498 0.000001000.00000 71 D22 0.02908 -0.02908 0.000001000.00000 72 D23 0.06204 -0.06204 0.000001000.00000 73 D24 -0.03376 0.03376 0.000001000.00000 74 D25 0.00414 -0.00414 0.000001000.00000 75 D26 0.01420 -0.01420 0.000001000.00000 76 D27 0.09191 -0.09191 0.000001000.00000 77 D28 0.12981 -0.12981 0.000001000.00000 78 D29 0.13987 -0.13987 0.000001000.00000 79 D30 -0.08400 0.08400 0.000001000.00000 80 D31 -0.04609 0.04609 0.000001000.00000 81 D32 -0.03603 0.03603 0.000001000.00000 82 D33 -0.03265 0.03265 0.000001000.00000 83 D34 -0.07212 0.07212 0.000001000.00000 84 D35 0.04289 -0.04289 0.000001000.00000 85 D36 -0.03892 0.03892 0.000001000.00000 86 D37 -0.02717 0.02717 0.000001000.00000 87 D38 0.05343 -0.05343 0.000001000.00000 88 D39 -0.02838 0.02838 0.000001000.00000 89 D40 -0.01663 0.01663 0.000001000.00000 90 D41 0.19316 -0.19316 0.000001000.00000 91 D42 0.11135 -0.11135 0.000001000.00000 92 D43 0.12310 -0.12310 0.000001000.00000 93 D44 0.03879 -0.03879 0.000001000.00000 94 D45 -0.12116 0.12116 0.000001000.00000 95 D46 -0.01323 0.01323 0.000001000.00000 96 D47 0.13216 -0.13216 0.000001000.00000 97 D48 0.25261 -0.25261 0.000001000.00000 RFO step: Lambda0=3.364049518D-02 Lambda=-5.93264976D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.185 Iteration 1 RMS(Cart)= 0.02957224 RMS(Int)= 0.00070954 Iteration 2 RMS(Cart)= 0.00062189 RMS(Int)= 0.00040195 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00040195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61645 0.02626 0.00000 0.00175 0.00173 2.61818 R2 2.08571 -0.00005 0.00000 0.00233 0.00233 2.08804 R3 2.08180 0.00783 0.00000 0.00237 0.00237 2.08417 R4 2.60122 0.01066 0.00000 -0.01783 -0.01798 2.58325 R5 2.08675 -0.00084 0.00000 0.00216 0.00216 2.08891 R6 2.60831 0.01987 0.00000 -0.00241 -0.00255 2.60576 R7 2.08666 -0.00063 0.00000 0.00184 0.00184 2.08850 R8 2.08157 -0.00476 0.00000 0.00215 0.00215 2.08373 R9 2.09894 0.00074 0.00000 0.01066 0.01149 2.11044 R10 2.64598 0.00987 0.00000 0.01545 0.01563 2.66161 R11 2.07985 -0.00241 0.00000 0.00074 0.00074 2.08059 R12 2.09753 -0.00238 0.00000 0.01112 0.01207 2.10960 R13 2.07902 0.00266 0.00000 0.00034 0.00034 2.07936 R14 2.07992 0.00835 0.00000 0.00004 0.00004 2.07996 R15 6.17953 -0.01158 0.00000 0.09000 0.08908 6.26861 R16 3.48244 0.02480 0.00000 -0.05812 -0.05790 3.42454 R17 4.32971 -0.00838 0.00000 -0.11952 -0.11915 4.21056 A1 2.19845 -0.00871 0.00000 0.04490 0.04435 2.24280 A2 2.12652 -0.00240 0.00000 0.01705 0.01706 2.14358 A3 1.90558 0.00501 0.00000 -0.05145 -0.05160 1.85398 A4 2.11764 -0.01295 0.00000 0.00328 0.00303 2.12067 A5 2.08549 0.00440 0.00000 -0.00249 -0.00241 2.08308 A6 2.06228 0.00777 0.00000 -0.00296 -0.00287 2.05941 A7 2.10468 0.00235 0.00000 -0.00702 -0.00742 2.09727 A8 2.06881 -0.00135 0.00000 0.00137 0.00147 2.07028 A9 2.09129 -0.00081 0.00000 0.00289 0.00305 2.09434 A10 2.10411 -0.00488 0.00000 0.00564 0.00552 2.10963 A11 2.03571 0.00218 0.00000 -0.04516 -0.04494 1.99077 A12 2.04118 0.00071 0.00000 0.01954 0.01832 2.05950 A13 2.07025 0.00114 0.00000 -0.01190 -0.01220 2.05805 A14 2.08866 -0.00461 0.00000 -0.00511 -0.00538 2.08328 A15 2.01357 0.00256 0.00000 0.00022 -0.00004 2.01353 A16 2.06649 0.00016 0.00000 -0.01246 -0.01287 2.05362 A17 2.08770 -0.00508 0.00000 -0.00275 -0.00265 2.08506 A18 2.02724 -0.00080 0.00000 0.00651 0.00659 2.03383 A19 0.78327 0.00206 0.00000 -0.03060 -0.03004 0.75323 A20 0.78564 -0.00219 0.00000 -0.06282 -0.06224 0.72339 A21 1.60159 0.01701 0.00000 -0.03129 -0.03066 1.57093 A22 1.81299 -0.01349 0.00000 -0.01735 -0.01661 1.79639 A23 1.60230 0.01362 0.00000 0.02228 0.02248 1.62478 A24 1.56490 0.01356 0.00000 -0.00357 -0.00298 1.56192 A25 1.93206 -0.00511 0.00000 0.00215 0.00140 1.93346 A26 1.63179 -0.00370 0.00000 0.03629 0.03697 1.66876 A27 1.88424 0.00520 0.00000 -0.01098 -0.01163 1.87261 A28 1.63134 -0.00387 0.00000 -0.02227 -0.02260 1.60874 A29 1.62941 0.00063 0.00000 0.06883 0.06944 1.69886 A30 1.90302 -0.00392 0.00000 0.02066 0.02085 1.92387 A31 1.79646 -0.00159 0.00000 0.01894 0.01891 1.81538 A32 1.42045 0.01836 0.00000 -0.02168 -0.02164 1.39881 D1 -0.57033 -0.00922 0.00000 0.02929 0.02960 -0.54073 D2 2.77642 -0.00575 0.00000 0.04204 0.04243 2.81885 D3 2.95198 0.01100 0.00000 0.00333 0.00319 2.95517 D4 0.01554 0.01447 0.00000 0.01608 0.01602 0.03157 D5 -0.01414 0.00511 0.00000 -0.00544 -0.00539 -0.01953 D6 -2.95048 0.00413 0.00000 0.00942 0.00957 -2.94091 D7 2.92493 0.00134 0.00000 -0.01798 -0.01801 2.90692 D8 -0.01141 0.00036 0.00000 -0.00313 -0.00305 -0.01446 D9 -2.97792 -0.00080 0.00000 -0.02111 -0.02070 -2.99863 D10 0.64810 0.00332 0.00000 0.01820 0.01851 0.66661 D11 -0.04422 0.00014 0.00000 -0.03636 -0.03608 -0.08029 D12 -2.70137 0.00426 0.00000 0.00295 0.00314 -2.69824 D13 -1.72803 -0.01263 0.00000 0.00738 0.00843 -1.71961 D14 1.88021 -0.00705 0.00000 0.04833 0.04939 1.92960 D15 2.70372 -0.00273 0.00000 0.00567 0.00576 2.70949 D16 0.04911 0.01024 0.00000 0.02333 0.02336 0.07246 D17 0.07250 -0.00155 0.00000 0.04151 0.04175 0.11425 D18 -2.58211 0.01143 0.00000 0.05917 0.05934 -2.52277 D19 -2.10322 -0.00514 0.00000 -0.01584 -0.01598 -2.11919 D20 1.53288 -0.00367 0.00000 0.02223 0.02250 1.55538 D21 2.74430 0.00203 0.00000 0.04579 0.04675 2.79106 D22 1.32493 -0.01551 0.00000 -0.00454 -0.00489 1.32004 D23 -1.61150 -0.01204 0.00000 0.00821 0.00794 -1.60356 D24 -1.23294 0.00454 0.00000 0.00172 0.00128 -1.23167 D25 0.97568 0.00165 0.00000 0.00946 0.00939 0.98507 D26 2.98280 0.00427 0.00000 0.01106 0.01082 2.99362 D27 0.99745 -0.00204 0.00000 0.03459 0.03457 1.03203 D28 -3.07711 -0.00493 0.00000 0.04232 0.04269 -3.03442 D29 -1.06999 -0.00231 0.00000 0.04392 0.04412 -1.02587 D30 2.92198 0.00522 0.00000 -0.01484 -0.01499 2.90699 D31 -1.15258 0.00233 0.00000 -0.00711 -0.00688 -1.15946 D32 0.85453 0.00495 0.00000 -0.00551 -0.00544 0.84909 D33 -0.98798 0.00059 0.00000 -0.01940 -0.01955 -1.00753 D34 1.94573 0.00153 0.00000 -0.03465 -0.03492 1.91081 D35 0.75601 0.00115 0.00000 0.02026 0.02029 0.77630 D36 2.87840 0.00217 0.00000 -0.00494 -0.00477 2.87363 D37 -1.38558 0.00445 0.00000 -0.00024 -0.00075 -1.38633 D38 2.89873 0.00063 0.00000 0.02535 0.02534 2.92407 D39 -1.26206 0.00166 0.00000 0.00016 0.00028 -1.26178 D40 0.75714 0.00394 0.00000 0.00486 0.00430 0.76144 D41 -1.28024 -0.00184 0.00000 0.06488 0.06456 -1.21568 D42 0.84215 -0.00081 0.00000 0.03969 0.03950 0.88165 D43 2.86136 0.00147 0.00000 0.04439 0.04352 2.90488 D44 0.28719 -0.00867 0.00000 -0.00171 -0.00195 0.28524 D45 -1.75671 -0.00360 0.00000 -0.03457 -0.03470 -1.79140 D46 1.87186 0.00937 0.00000 -0.01691 -0.01710 1.85476 D47 -1.53557 -0.00780 0.00000 0.03854 0.03852 -1.49705 D48 2.11640 -0.00661 0.00000 0.07438 0.07450 2.19090 Item Value Threshold Converged? Maximum Force 0.026256 0.000450 NO RMS Force 0.007797 0.000300 NO Maximum Displacement 0.096279 0.001800 NO RMS Displacement 0.029452 0.001200 NO Predicted change in Energy= 4.853806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007233 0.012850 -0.025252 2 6 0 0.021247 -0.028738 1.359535 3 6 0 1.193836 -0.062041 2.061393 4 6 0 2.400480 -0.078029 1.394208 5 6 0 1.769241 -1.935576 0.337972 6 6 0 0.438447 -1.746350 -0.082682 7 1 0 0.746202 0.470850 -0.707207 8 1 0 -0.911323 -0.131646 -0.618339 9 1 0 -0.916055 -0.243700 1.904667 10 1 0 1.157321 -0.287504 3.142719 11 1 0 3.345822 -0.239478 1.938381 12 1 0 2.424348 0.564222 0.480877 13 1 0 2.567276 -1.829777 -0.413124 14 1 0 1.984713 -2.651301 1.167156 15 1 0 -0.356211 -2.234668 0.501129 16 1 0 0.227464 -1.569241 -1.148320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385482 0.000000 3 C 2.401608 1.366996 0.000000 4 C 2.784018 2.379996 1.378907 0.000000 5 C 2.651974 2.781205 2.609866 2.228133 0.000000 6 C 1.812189 2.281280 2.829235 2.968851 1.408463 7 H 1.104944 2.246458 2.854732 2.730174 2.816006 8 H 1.102895 2.189125 3.408446 3.875727 3.369587 9 H 2.154731 1.105402 2.123488 3.359676 3.539462 10 H 3.383630 2.130110 1.105184 2.155601 3.310165 11 H 3.881455 3.381164 2.162790 1.102660 2.814900 12 H 2.530340 2.626506 2.098666 1.116795 2.588161 13 H 3.177977 3.587245 3.336835 2.522477 1.100999 14 H 3.525615 3.281775 2.851213 2.616513 1.116350 15 H 2.336772 2.396970 3.091501 3.612206 2.152585 16 H 1.952637 2.950426 3.675293 3.661988 2.172634 6 7 8 9 10 6 C 0.000000 7 H 2.323945 0.000000 8 H 2.171653 1.765867 0.000000 9 H 2.835876 3.177352 2.525498 0.000000 10 H 3.612233 3.945383 4.295246 2.415280 0.000000 11 H 3.848141 3.776469 4.967064 4.262012 2.498454 12 H 3.098411 2.058260 3.580392 3.719974 3.068582 13 H 2.155937 2.948844 3.876392 4.474527 4.124391 14 H 2.184484 3.846423 4.233637 3.841214 3.189822 15 H 1.100350 3.161521 2.446234 2.499460 3.613893 16 H 1.100666 2.150730 1.909029 3.519293 4.573893 11 12 13 14 15 11 H 0.000000 12 H 1.902463 0.000000 13 H 2.943597 2.559473 0.000000 14 H 2.874768 3.317205 1.873917 0.000000 15 H 4.444268 3.945340 3.089753 2.469231 0.000000 16 H 4.584773 3.468753 2.466397 3.101646 1.871938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913011 -0.930767 0.633784 2 6 0 0.044065 -1.251535 -0.315255 3 6 0 1.240333 -0.592660 -0.374439 4 6 0 1.510979 0.432665 0.506949 5 6 0 -0.302773 1.506169 -0.215872 6 6 0 -1.342463 0.559991 -0.302826 7 1 0 -0.763564 -0.544552 1.658189 8 1 0 -1.943689 -1.321767 0.599166 9 1 0 -0.232030 -1.903073 -1.164480 10 1 0 1.886755 -0.747351 -1.257412 11 1 0 2.410269 1.059356 0.386976 12 1 0 1.128743 0.256682 1.541433 13 1 0 -0.296173 2.186732 0.649570 14 1 0 0.140543 1.920013 -1.153124 15 1 0 -1.605701 0.180561 -1.301580 16 1 0 -2.147938 0.570213 0.447220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7125179 4.0015413 2.7445175 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.9075612036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.697D+00 DiagD=T ESCF= 9.889392 Diff= 0.555D+01 RMSDP= 0.243D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 4.310610 Diff=-0.558D+01 RMSDP= 0.628D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.917966 Diff=-0.393D+00 RMSDP= 0.304D-02. It= 4 PL= 0.171D-02 DiagD=F ESCF= 3.856008 Diff=-0.620D-01 RMSDP= 0.598D-03. It= 5 PL= 0.750D-03 DiagD=F ESCF= 3.870212 Diff= 0.142D-01 RMSDP= 0.385D-03. It= 6 PL= 0.433D-03 DiagD=F ESCF= 3.869415 Diff=-0.797D-03 RMSDP= 0.497D-03. It= 7 PL= 0.219D-03 DiagD=F ESCF= 3.868484 Diff=-0.931D-03 RMSDP= 0.131D-03. It= 8 PL= 0.154D-03 DiagD=F ESCF= 3.868750 Diff= 0.266D-03 RMSDP= 0.970D-04. 3-point extrapolation. It= 9 PL= 0.111D-03 DiagD=F ESCF= 3.868703 Diff=-0.468D-04 RMSDP= 0.282D-03. It= 10 PL= 0.493D-03 DiagD=F ESCF= 3.868687 Diff=-0.160D-04 RMSDP= 0.110D-03. It= 11 PL= 0.127D-03 DiagD=F ESCF= 3.868720 Diff= 0.327D-04 RMSDP= 0.819D-04. It= 12 PL= 0.923D-04 DiagD=F ESCF= 3.868686 Diff=-0.333D-04 RMSDP= 0.237D-03. It= 13 PL= 0.744D-05 DiagD=F ESCF= 3.868526 Diff=-0.161D-03 RMSDP= 0.144D-05. It= 14 PL= 0.393D-05 DiagD=F ESCF= 3.868645 Diff= 0.120D-03 RMSDP= 0.905D-06. It= 15 PL= 0.175D-05 DiagD=F ESCF= 3.868645 Diff=-0.469D-08 RMSDP= 0.762D-06. It= 16 PL= 0.337D-06 DiagD=F ESCF= 3.868645 Diff=-0.250D-08 RMSDP= 0.758D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 3 J= 2 Difference= 1.1205401419D-04 Max difference between analytic and numerical forces: I= 7 Difference= 6.3610424768D-05 Energy= 0.142172871767 NIter= 17. Dipole moment= -0.308459 0.122072 0.109099 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003465591 -0.037190210 -0.030220025 2 6 -0.024362418 0.034500247 0.040941515 3 6 -0.006758528 -0.003225592 0.029054258 4 6 0.007432130 -0.011953625 -0.025531057 5 6 0.025230228 0.008145071 0.011074297 6 6 0.006339493 0.014633131 -0.016433804 7 1 0.006339966 0.008167445 0.011485299 8 1 -0.017777022 0.017668537 0.007156607 9 1 -0.001123895 0.004945748 -0.002031129 10 1 0.000589767 0.001798975 -0.000565033 11 1 -0.003903712 -0.003644283 -0.006778163 12 1 0.010767697 -0.011337669 0.003626044 13 1 0.000223920 -0.000199824 0.003035108 14 1 -0.001881729 0.012178535 -0.007232031 15 1 -0.002416111 -0.005321496 -0.001737950 16 1 0.004765805 -0.029164992 -0.015843936 ------------------------------------------------------------------- Cartesian Forces: Max 0.040941515 RMS 0.015497016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036142511 RMS 0.010068397 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- 0.02823 0.00228 0.00311 0.01162 0.01252 Eigenvalues --- 0.01527 0.02114 0.02251 0.02559 0.02678 Eigenvalues --- -0.05805 0.03113 0.03568 0.03972 0.04399 Eigenvalues --- 0.04680 0.04784 0.04889 0.05350 0.06326 Eigenvalues --- 0.07056 0.08978 0.10362 0.11628 0.11702 Eigenvalues --- 0.13444 0.16246 0.20736 0.24647 0.32676 Eigenvalues --- 0.34131 0.34518 0.35047 0.35227 0.35570 Eigenvalues --- 0.35850 0.36942 0.37273 0.48850 0.57420 Eigenvalues --- 0.61615 0.762731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02074 -0.01157 -0.01163 0.08134 -0.00829 R6 R7 R8 R9 R10 1 0.01020 -0.00827 -0.01134 -0.04283 -0.07394 R11 R12 R13 R14 R15 1 -0.00386 -0.04558 -0.00380 -0.00369 -0.27685 R16 R17 A1 A2 A3 1 0.38590 0.31534 -0.15462 -0.05617 0.19249 A4 A5 A6 A7 A8 1 -0.01335 0.01054 0.00845 0.02235 -0.00774 A9 A10 A11 A12 A13 1 -0.00676 -0.01701 0.15743 -0.06444 0.05218 A14 A15 A16 A17 A18 1 0.00134 0.00734 0.05577 0.02613 -0.02748 A19 A20 A21 A22 A23 1 0.08368 0.17395 0.09168 0.01651 -0.06812 A24 A25 A26 A27 A28 1 0.03082 -0.04245 -0.10649 0.05286 0.02911 A29 A30 A31 A32 D1 1 -0.19735 -0.06999 -0.10247 0.06300 -0.08360 D2 D3 D4 D5 D6 1 -0.11502 -0.04694 -0.07836 0.00597 -0.03312 D7 D8 D9 D10 D11 1 0.03728 -0.00181 0.06526 -0.06672 0.10483 D12 D13 D14 D15 D16 1 -0.02715 -0.05964 -0.20018 0.02307 -0.08414 D17 D18 D19 D20 D21 1 -0.09806 -0.20528 0.02564 -0.10613 -0.14409 D22 D23 D24 D25 D26 1 -0.02275 -0.05417 0.03389 -0.00605 -0.01453 D27 D28 D29 D30 D31 1 -0.09697 -0.13691 -0.14538 0.08666 0.04672 D32 D33 D34 D35 D36 1 0.03824 0.03028 0.06986 -0.03927 0.03963 D37 D38 D39 D40 D41 1 0.03109 -0.05417 0.02473 0.01620 -0.19710 D42 D43 D44 D45 D46 1 -0.11820 -0.12674 -0.04023 0.11307 0.00585 D47 D48 1 -0.13022 -0.25136 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02074 -0.02074 0.02717 0.02823 2 R2 0.01157 -0.01157 0.00131 0.00228 3 R3 0.01163 -0.01163 -0.00086 0.00311 4 R4 -0.08134 0.08134 0.00012 0.01162 5 R5 0.00829 -0.00829 0.00108 0.01252 6 R6 -0.01020 0.01020 -0.00070 0.01527 7 R7 0.00827 -0.00827 -0.00183 0.02114 8 R8 0.01134 -0.01134 -0.00136 0.02251 9 R9 0.04283 -0.04283 -0.00554 0.02559 10 R10 0.07394 -0.07394 -0.00166 0.02678 11 R11 0.00386 -0.00386 -0.01965 -0.05805 12 R12 0.04558 -0.04558 0.00187 0.03113 13 R13 0.00380 -0.00380 -0.00050 0.03568 14 R14 0.00369 -0.00369 -0.00047 0.03972 15 R15 0.27685 -0.27685 0.00335 0.04399 16 R16 -0.38590 0.38590 -0.00569 0.04680 17 R17 -0.31534 0.31534 -0.00064 0.04784 18 A1 0.15462 -0.15462 0.00556 0.04889 19 A2 0.05617 -0.05617 0.00027 0.05350 20 A3 -0.19249 0.19249 -0.00168 0.06326 21 A4 0.01335 -0.01335 0.00582 0.07056 22 A5 -0.01054 0.01054 -0.00502 0.08978 23 A6 -0.00845 0.00845 -0.00701 0.10362 24 A7 -0.02235 0.02235 0.00148 0.11628 25 A8 0.00774 -0.00774 0.00056 0.11702 26 A9 0.00676 -0.00676 0.01331 0.13444 27 A10 0.01701 -0.01701 0.00691 0.16246 28 A11 -0.15743 0.15743 0.02403 0.20736 29 A12 0.06444 -0.06444 0.00026 0.24647 30 A13 -0.05218 0.05218 -0.00240 0.32676 31 A14 -0.00134 0.00134 -0.00375 0.34131 32 A15 -0.00734 0.00734 0.00281 0.34518 33 A16 -0.05577 0.05577 -0.00111 0.35047 34 A17 -0.02613 0.02613 -0.00456 0.35227 35 A18 0.02748 -0.02748 0.00012 0.35570 36 A19 -0.08368 0.08368 0.00061 0.35850 37 A20 -0.17395 0.17395 0.00405 0.36942 38 A21 -0.09168 0.09168 0.00223 0.37273 39 A22 -0.01651 0.01651 0.01141 0.48850 40 A23 0.06812 -0.06812 0.01250 0.57420 41 A24 -0.03082 0.03082 0.01021 0.61615 42 A25 0.04245 -0.04245 0.01970 0.76273 43 A26 0.10649 -0.10649 0.000001000.00000 44 A27 -0.05286 0.05286 0.000001000.00000 45 A28 -0.02911 0.02911 0.000001000.00000 46 A29 0.19735 -0.19735 0.000001000.00000 47 A30 0.06999 -0.06999 0.000001000.00000 48 A31 0.10247 -0.10247 0.000001000.00000 49 A32 -0.06300 0.06300 0.000001000.00000 50 D1 0.08360 -0.08360 0.000001000.00000 51 D2 0.11502 -0.11502 0.000001000.00000 52 D3 0.04694 -0.04694 0.000001000.00000 53 D4 0.07836 -0.07836 0.000001000.00000 54 D5 -0.00597 0.00597 0.000001000.00000 55 D6 0.03312 -0.03312 0.000001000.00000 56 D7 -0.03728 0.03728 0.000001000.00000 57 D8 0.00181 -0.00181 0.000001000.00000 58 D9 -0.06526 0.06526 0.000001000.00000 59 D10 0.06672 -0.06672 0.000001000.00000 60 D11 -0.10483 0.10483 0.000001000.00000 61 D12 0.02715 -0.02715 0.000001000.00000 62 D13 0.05964 -0.05964 0.000001000.00000 63 D14 0.20018 -0.20018 0.000001000.00000 64 D15 -0.02307 0.02307 0.000001000.00000 65 D16 0.08414 -0.08414 0.000001000.00000 66 D17 0.09806 -0.09806 0.000001000.00000 67 D18 0.20528 -0.20528 0.000001000.00000 68 D19 -0.02564 0.02564 0.000001000.00000 69 D20 0.10613 -0.10613 0.000001000.00000 70 D21 0.14409 -0.14409 0.000001000.00000 71 D22 0.02275 -0.02275 0.000001000.00000 72 D23 0.05417 -0.05417 0.000001000.00000 73 D24 -0.03389 0.03389 0.000001000.00000 74 D25 0.00605 -0.00605 0.000001000.00000 75 D26 0.01453 -0.01453 0.000001000.00000 76 D27 0.09697 -0.09697 0.000001000.00000 77 D28 0.13691 -0.13691 0.000001000.00000 78 D29 0.14538 -0.14538 0.000001000.00000 79 D30 -0.08666 0.08666 0.000001000.00000 80 D31 -0.04672 0.04672 0.000001000.00000 81 D32 -0.03824 0.03824 0.000001000.00000 82 D33 -0.03028 0.03028 0.000001000.00000 83 D34 -0.06986 0.06986 0.000001000.00000 84 D35 0.03927 -0.03927 0.000001000.00000 85 D36 -0.03963 0.03963 0.000001000.00000 86 D37 -0.03109 0.03109 0.000001000.00000 87 D38 0.05417 -0.05417 0.000001000.00000 88 D39 -0.02473 0.02473 0.000001000.00000 89 D40 -0.01620 0.01620 0.000001000.00000 90 D41 0.19710 -0.19710 0.000001000.00000 91 D42 0.11820 -0.11820 0.000001000.00000 92 D43 0.12674 -0.12674 0.000001000.00000 93 D44 0.04023 -0.04023 0.000001000.00000 94 D45 -0.11307 0.11307 0.000001000.00000 95 D46 -0.00585 0.00585 0.000001000.00000 96 D47 0.13022 -0.13022 0.000001000.00000 97 D48 0.25136 -0.25136 0.000001000.00000 RFO step: Lambda0=4.473557549D-02 Lambda=-3.38623121D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.172 Iteration 1 RMS(Cart)= 0.02840430 RMS(Int)= 0.00071847 Iteration 2 RMS(Cart)= 0.00059913 RMS(Int)= 0.00040644 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00040644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61818 0.03614 0.00000 0.00133 0.00129 2.61947 R2 2.08804 0.00054 0.00000 0.00211 0.00211 2.09015 R3 2.08417 0.00864 0.00000 0.00230 0.00230 2.08647 R4 2.58325 0.01437 0.00000 -0.01600 -0.01610 2.56714 R5 2.08891 -0.00101 0.00000 0.00200 0.00200 2.09090 R6 2.60576 0.03544 0.00000 -0.00376 -0.00383 2.60193 R7 2.08850 -0.00094 0.00000 0.00164 0.00164 2.09014 R8 2.08373 -0.00616 0.00000 0.00183 0.00183 2.08555 R9 2.11044 0.00040 0.00000 0.01177 0.01268 2.12312 R10 2.66161 0.01597 0.00000 0.01410 0.01423 2.67584 R11 2.08059 -0.00193 0.00000 0.00069 0.00069 2.08128 R12 2.10960 -0.00431 0.00000 0.01223 0.01321 2.12281 R13 2.07936 0.00318 0.00000 0.00033 0.00033 2.07969 R14 2.07996 0.00973 0.00000 -0.00016 -0.00016 2.07979 R15 6.26861 -0.01383 0.00000 0.09670 0.09572 6.36433 R16 3.42454 0.02627 0.00000 -0.05088 -0.05066 3.37388 R17 4.21056 -0.00826 0.00000 -0.09524 -0.09483 4.11574 A1 2.24280 -0.01161 0.00000 0.04594 0.04527 2.28807 A2 2.14358 -0.00363 0.00000 0.01699 0.01700 2.16058 A3 1.85398 0.00843 0.00000 -0.05252 -0.05266 1.80132 A4 2.12067 -0.01606 0.00000 0.00422 0.00393 2.12460 A5 2.08308 0.00513 0.00000 -0.00314 -0.00305 2.08002 A6 2.05941 0.00980 0.00000 -0.00349 -0.00338 2.05604 A7 2.09727 0.00098 0.00000 -0.00783 -0.00817 2.08909 A8 2.07028 -0.00089 0.00000 0.00104 0.00110 2.07139 A9 2.09434 0.00000 0.00000 0.00365 0.00378 2.09812 A10 2.10963 -0.00644 0.00000 0.00634 0.00625 2.11588 A11 1.99077 0.00290 0.00000 -0.04622 -0.04587 1.94490 A12 2.05950 0.00009 0.00000 0.01821 0.01687 2.07636 A13 2.05805 0.00111 0.00000 -0.01042 -0.01073 2.04732 A14 2.08328 -0.00679 0.00000 -0.00642 -0.00660 2.07667 A15 2.01353 0.00349 0.00000 -0.00006 -0.00032 2.01322 A16 2.05362 0.00150 0.00000 -0.01159 -0.01196 2.04166 A17 2.08506 -0.00737 0.00000 -0.00205 -0.00192 2.08313 A18 2.03383 -0.00152 0.00000 0.00561 0.00567 2.03949 A19 0.75323 0.00234 0.00000 -0.02451 -0.02383 0.72940 A20 0.72339 -0.00176 0.00000 -0.05925 -0.05874 0.66465 A21 1.57093 0.02334 0.00000 -0.02878 -0.02815 1.54277 A22 1.79639 -0.01584 0.00000 -0.02105 -0.02013 1.77626 A23 1.62478 0.01240 0.00000 0.02222 0.02237 1.64715 A24 1.56192 0.01671 0.00000 -0.00567 -0.00521 1.55671 A25 1.93346 -0.00516 0.00000 0.00641 0.00575 1.93921 A26 1.66876 -0.00380 0.00000 0.03323 0.03376 1.70252 A27 1.87261 0.00803 0.00000 -0.01260 -0.01318 1.85944 A28 1.60874 -0.00390 0.00000 -0.02365 -0.02404 1.58470 A29 1.69886 0.00036 0.00000 0.06820 0.06881 1.76767 A30 1.92387 -0.00681 0.00000 0.01994 0.02006 1.94393 A31 1.81538 -0.00160 0.00000 0.01624 0.01623 1.83160 A32 1.39881 0.02411 0.00000 -0.02034 -0.02030 1.37851 D1 -0.54073 -0.01395 0.00000 0.03815 0.03850 -0.50223 D2 2.81885 -0.00917 0.00000 0.05154 0.05197 2.87082 D3 2.95517 0.01178 0.00000 0.00638 0.00627 2.96143 D4 0.03157 0.01656 0.00000 0.01977 0.01974 0.05130 D5 -0.01953 0.00625 0.00000 -0.00380 -0.00369 -0.02323 D6 -2.94091 0.00581 0.00000 0.01171 0.01188 -2.92903 D7 2.90692 0.00103 0.00000 -0.01699 -0.01697 2.88995 D8 -0.01446 0.00060 0.00000 -0.00148 -0.00139 -0.01585 D9 -2.99863 -0.00038 0.00000 -0.02554 -0.02518 -3.02381 D10 0.66661 0.00611 0.00000 0.01220 0.01256 0.67917 D11 -0.08029 -0.00004 0.00000 -0.04162 -0.04137 -0.12166 D12 -2.69824 0.00645 0.00000 -0.00388 -0.00363 -2.70187 D13 -1.71961 -0.01607 0.00000 0.01868 0.01952 -1.70009 D14 1.92960 -0.00765 0.00000 0.05832 0.05911 1.98871 D15 2.70949 -0.00504 0.00000 0.00727 0.00738 2.71686 D16 0.07246 0.01095 0.00000 0.02268 0.02272 0.09518 D17 0.11425 -0.00187 0.00000 0.04026 0.04051 0.15476 D18 -2.52277 0.01412 0.00000 0.05567 0.05585 -2.46693 D19 -2.11919 -0.00715 0.00000 -0.01090 -0.01088 -2.13008 D20 1.55538 -0.00345 0.00000 0.02435 0.02471 1.58009 D21 2.79106 0.00212 0.00000 0.05735 0.05846 2.84952 D22 1.32004 -0.01792 0.00000 -0.00219 -0.00253 1.31751 D23 -1.60356 -0.01314 0.00000 0.01120 0.01094 -1.59262 D24 -1.23167 0.00452 0.00000 0.00241 0.00205 -1.22962 D25 0.98507 0.00129 0.00000 0.01061 0.01054 0.99561 D26 2.99362 0.00452 0.00000 0.01124 0.01103 3.00466 D27 1.03203 -0.00365 0.00000 0.03775 0.03782 1.06985 D28 -3.03442 -0.00688 0.00000 0.04595 0.04631 -2.98811 D29 -1.02587 -0.00364 0.00000 0.04658 0.04681 -0.97907 D30 2.90699 0.00622 0.00000 -0.01354 -0.01364 2.89335 D31 -1.15946 0.00299 0.00000 -0.00534 -0.00515 -1.16461 D32 0.84909 0.00622 0.00000 -0.00471 -0.00465 0.84443 D33 -1.00753 0.00269 0.00000 -0.01995 -0.02011 -1.02763 D34 1.91081 0.00302 0.00000 -0.03603 -0.03629 1.87451 D35 0.77630 0.00149 0.00000 0.02210 0.02209 0.79839 D36 2.87363 0.00299 0.00000 -0.00094 -0.00076 2.87288 D37 -1.38633 0.00593 0.00000 0.00232 0.00172 -1.38461 D38 2.92407 0.00069 0.00000 0.02803 0.02796 2.95203 D39 -1.26178 0.00219 0.00000 0.00499 0.00511 -1.25667 D40 0.76144 0.00513 0.00000 0.00826 0.00759 0.76903 D41 -1.21568 -0.00303 0.00000 0.06802 0.06770 -1.14798 D42 0.88165 -0.00153 0.00000 0.04498 0.04486 0.92651 D43 2.90488 0.00141 0.00000 0.04825 0.04733 2.95221 D44 0.28524 -0.01094 0.00000 -0.00412 -0.00436 0.28088 D45 -1.79140 -0.00440 0.00000 -0.03356 -0.03370 -1.82510 D46 1.85476 0.01159 0.00000 -0.01815 -0.01836 1.83640 D47 -1.49705 -0.01158 0.00000 0.03671 0.03672 -1.46034 D48 2.19090 -0.00840 0.00000 0.06970 0.06985 2.26074 Item Value Threshold Converged? Maximum Force 0.036143 0.000450 NO RMS Force 0.010068 0.000300 NO Maximum Displacement 0.100845 0.001800 NO RMS Displacement 0.028317 0.001200 NO Predicted change in Energy= 7.748050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013343 0.018271 -0.031035 2 6 0 0.031740 -0.036470 1.353926 3 6 0 1.196458 -0.078059 2.051890 4 6 0 2.396208 -0.093813 1.376498 5 6 0 1.773035 -1.924558 0.374745 6 6 0 0.440227 -1.715155 -0.055149 7 1 0 0.739030 0.439433 -0.751706 8 1 0 -0.899385 -0.111308 -0.638656 9 1 0 -0.903940 -0.268318 1.897062 10 1 0 1.161058 -0.324931 3.129459 11 1 0 3.351414 -0.238116 1.910119 12 1 0 2.370983 0.581459 0.478927 13 1 0 2.570588 -1.803921 -0.375163 14 1 0 1.974001 -2.690400 1.171613 15 1 0 -0.354431 -2.211173 0.522464 16 1 0 0.239712 -1.533068 -1.121879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386165 0.000000 3 C 2.397418 1.358473 0.000000 4 C 2.769794 2.365271 1.376881 0.000000 5 C 2.652500 2.748778 2.560237 2.177953 0.000000 6 C 1.785379 2.229426 2.773370 2.916200 1.415992 7 H 1.106059 2.271658 2.887419 2.749517 2.815407 8 H 1.104114 2.200678 3.410675 3.862912 3.384773 9 H 2.154321 1.106457 2.114673 3.345507 3.496681 10 H 3.379905 2.123931 1.106053 2.156822 3.243727 11 H 3.869953 3.371980 2.165538 1.103627 2.773579 12 H 2.477037 2.572842 2.070914 1.123505 2.578472 13 H 3.158847 3.543922 3.279850 2.454219 1.101367 14 H 3.553510 3.293775 2.864224 2.638654 1.123342 15 H 2.326378 2.360040 3.048700 3.574717 2.151762 16 H 1.909931 2.900461 3.620113 3.600530 2.178124 6 7 8 9 10 6 C 0.000000 7 H 2.284016 0.000000 8 H 2.169648 1.732195 0.000000 9 H 2.776914 3.196284 2.540579 0.000000 10 H 3.548809 3.978165 4.299971 2.405457 0.000000 11 H 3.810371 3.790638 4.957987 4.255482 2.508383 12 H 3.047539 2.048878 3.524802 3.668563 3.051357 13 H 2.156091 2.920451 3.869766 4.426447 4.056668 14 H 2.192830 3.875585 4.264403 3.830836 3.176394 15 H 1.100523 3.137655 2.460612 2.442574 3.556829 16 H 1.100579 2.068117 1.884795 3.467209 4.514681 11 12 13 14 15 11 H 0.000000 12 H 1.918661 0.000000 13 H 2.878185 2.541525 0.000000 14 H 2.907981 3.367858 1.879967 0.000000 15 H 4.421745 3.902380 3.086637 2.464274 0.000000 16 H 4.533498 3.402370 2.462505 3.099560 1.875286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998135 -0.851809 0.626581 2 6 0 -0.065615 -1.233323 -0.325420 3 6 0 1.173703 -0.679072 -0.373868 4 6 0 1.515267 0.307503 0.523799 5 6 0 -0.140905 1.512291 -0.217188 6 6 0 -1.259971 0.649070 -0.304216 7 1 0 -0.870695 -0.461164 1.653480 8 1 0 -2.060075 -1.152984 0.601216 9 1 0 -0.395740 -1.835870 -1.192716 10 1 0 1.803343 -0.863688 -1.264274 11 1 0 2.471632 0.851782 0.439411 12 1 0 1.098128 0.095539 1.545234 13 1 0 -0.077246 2.169591 0.664238 14 1 0 0.298014 1.931502 -1.162445 15 1 0 -1.553322 0.311790 -1.309870 16 1 0 -2.060101 0.725540 0.447595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7502022 4.0923348 2.8119526 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.6637717580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.698D+00 DiagD=T ESCF= 10.094832 Diff= 0.576D+01 RMSDP= 0.243D+00. It= 2 PL= 0.512D-01 DiagD=T ESCF= 4.516699 Diff=-0.558D+01 RMSDP= 0.623D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 4.128195 Diff=-0.389D+00 RMSDP= 0.298D-02. It= 4 PL= 0.178D-02 DiagD=F ESCF= 4.068026 Diff=-0.602D-01 RMSDP= 0.531D-03. It= 5 PL= 0.773D-03 DiagD=F ESCF= 4.082401 Diff= 0.144D-01 RMSDP= 0.326D-03. It= 6 PL= 0.386D-03 DiagD=F ESCF= 4.081813 Diff=-0.589D-03 RMSDP= 0.403D-03. It= 7 PL= 0.180D-03 DiagD=F ESCF= 4.081189 Diff=-0.624D-03 RMSDP= 0.100D-03. It= 8 PL= 0.123D-03 DiagD=F ESCF= 4.081376 Diff= 0.186D-03 RMSDP= 0.728D-04. 3-point extrapolation. It= 9 PL= 0.859D-04 DiagD=F ESCF= 4.081349 Diff=-0.265D-04 RMSDP= 0.194D-03. It= 10 PL= 0.363D-03 DiagD=F ESCF= 4.081338 Diff=-0.108D-04 RMSDP= 0.843D-04. It= 11 PL= 0.998D-04 DiagD=F ESCF= 4.081360 Diff= 0.214D-04 RMSDP= 0.619D-04. It= 12 PL= 0.706D-04 DiagD=F ESCF= 4.081341 Diff=-0.191D-04 RMSDP= 0.168D-03. It= 13 PL= 0.608D-05 DiagD=F ESCF= 4.081259 Diff=-0.811D-04 RMSDP= 0.128D-05. It= 14 PL= 0.317D-05 DiagD=F ESCF= 4.081319 Diff= 0.593D-04 RMSDP= 0.761D-06. It= 15 PL= 0.169D-05 DiagD=F ESCF= 4.081319 Diff=-0.341D-08 RMSDP= 0.764D-06. It= 16 PL= 0.200D-06 DiagD=F ESCF= 4.081319 Diff=-0.241D-08 RMSDP= 0.418D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 3 J= 2 Difference= 1.1256879574D-04 Max difference between analytic and numerical forces: I= 7 Difference= 7.7895029859D-05 Energy= 0.149988639321 NIter= 17. Dipole moment= -0.320224 0.168996 0.112522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002824383 -0.045170191 -0.038010800 2 6 -0.032076409 0.041412518 0.048431875 3 6 -0.011817532 -0.003403703 0.041507560 4 6 0.013762642 -0.013784052 -0.032452904 5 6 0.030334867 0.011142827 0.012079663 6 6 0.003554110 0.013897269 -0.021323626 7 1 0.009109747 0.013312838 0.014691204 8 1 -0.020363561 0.017624055 0.009646875 9 1 -0.001688476 0.006344080 -0.002409290 10 1 0.000813682 0.002728323 -0.000584439 11 1 -0.004661504 -0.003549038 -0.007872698 12 1 0.015518142 -0.012916836 0.004526187 13 1 0.000306392 -0.002881337 0.001838112 14 1 -0.002439303 0.016217426 -0.009215616 15 1 -0.002920970 -0.006557225 -0.002500698 16 1 0.005392556 -0.034416953 -0.018351407 ------------------------------------------------------------------- Cartesian Forces: Max 0.048431875 RMS 0.019143190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049589098 RMS 0.012402611 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06833 0.00204 0.00295 0.01115 0.01253 Eigenvalues --- 0.01423 0.01615 0.02266 0.02373 0.02626 Eigenvalues --- 0.02928 0.03203 0.03625 0.04139 0.04573 Eigenvalues --- 0.04708 0.04927 0.05539 0.05831 0.06425 Eigenvalues --- 0.07554 0.09807 0.11115 0.11690 0.11798 Eigenvalues --- 0.14870 0.16707 0.23400 0.24256 0.31827 Eigenvalues --- 0.33884 0.34474 0.34955 0.35107 0.35425 Eigenvalues --- 0.35716 0.36948 0.37338 0.49385 0.58633 Eigenvalues --- 0.61875 0.786811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11961 -0.01311 -0.01175 0.08351 0.00594 R6 R7 R8 R9 R10 1 -0.11029 0.00291 0.00093 -0.02417 -0.14755 R11 R12 R13 R14 R15 1 -0.00613 -0.02327 -0.00971 -0.02591 0.15810 R16 R17 A1 A2 A3 1 0.53031 0.49972 0.04981 0.01921 -0.01365 A4 A5 A6 A7 A8 1 0.05881 -0.00345 -0.04866 0.02832 -0.03056 A9 A10 A11 A12 A13 1 0.00557 0.03825 0.03268 0.00940 0.04723 A14 A15 A16 A17 A18 1 0.03193 0.00099 0.04609 0.07359 -0.00910 A19 A20 A21 A22 A23 1 0.09656 0.08432 -0.10178 -0.02463 -0.06481 A24 A25 A26 A27 A28 1 -0.07963 0.00626 -0.07155 -0.01780 -0.06880 A29 A30 A31 A32 D1 1 -0.05920 0.00358 -0.06818 -0.16170 0.17399 D2 D3 D4 D5 D6 1 0.14666 -0.08599 -0.11333 -0.02943 -0.04585 D7 D8 D9 D10 D11 1 0.00305 -0.01337 -0.01185 -0.15397 -0.00003 D12 D13 D14 D15 D16 1 -0.14215 0.10243 -0.04621 0.14184 -0.07802 D17 D18 D19 D20 D21 1 -0.00242 -0.22227 0.04071 -0.11541 -0.03481 D22 D23 D24 D25 D26 1 0.05970 0.03236 -0.00712 0.00510 -0.03112 D27 D28 D29 D30 D31 1 0.01475 0.02697 -0.00925 -0.01781 -0.00558 D32 D33 D34 D35 D36 1 -0.04181 -0.04694 -0.03512 -0.02303 -0.00009 D37 D38 D39 D40 D41 1 -0.02150 -0.01562 0.00732 -0.01410 -0.04246 D42 D43 D44 D45 D46 1 -0.01952 -0.04094 0.01363 0.06808 -0.15177 D47 D48 1 0.08739 -0.05687 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02250 -0.11961 -0.03935 -0.06833 2 R2 0.01139 -0.01311 -0.00098 0.00204 3 R3 0.01151 -0.01175 0.00113 0.00295 4 R4 -0.08074 0.08351 -0.00822 0.01115 5 R5 0.00798 0.00594 0.00490 0.01253 6 R6 -0.01193 -0.11029 -0.00867 0.01423 7 R7 0.00794 0.00291 0.00608 0.01615 8 R8 0.01119 0.00093 -0.00295 0.02266 9 R9 0.04869 -0.02417 -0.00560 0.02373 10 R10 0.07548 -0.14755 0.00676 0.02626 11 R11 0.00399 -0.00613 -0.00705 0.02928 12 R12 0.05148 -0.02327 -0.00652 0.03203 13 R13 0.00392 -0.00971 0.00113 0.03625 14 R14 0.00378 -0.02591 0.00067 0.04139 15 R15 0.25024 0.15810 0.00259 0.04573 16 R16 -0.37107 0.53031 -0.00810 0.04708 17 R17 -0.31209 0.49972 -0.00448 0.04927 18 A1 0.15707 0.04981 0.00971 0.05539 19 A2 0.05969 0.01921 0.01723 0.05831 20 A3 -0.19899 -0.01365 0.00520 0.06425 21 A4 0.01420 0.05881 -0.01989 0.07554 22 A5 -0.01118 -0.00345 -0.00825 0.09807 23 A6 -0.00859 -0.04866 -0.01357 0.11115 24 A7 -0.02590 0.02832 0.00098 0.11690 25 A8 0.00897 -0.03056 -0.00163 0.11798 26 A9 0.00846 0.00557 0.02281 0.14870 27 A10 0.01656 0.03825 0.02084 0.16707 28 A11 -0.16352 0.03268 -0.02840 0.23400 29 A12 0.06192 0.00940 0.05750 0.24256 30 A13 -0.05243 0.04723 0.00741 0.31827 31 A14 -0.00274 0.03193 -0.00799 0.33884 32 A15 -0.01033 0.00099 0.00648 0.34474 33 A16 -0.05704 0.04609 -0.00399 0.34955 34 A17 -0.02602 0.07359 -0.01287 0.35107 35 A18 0.02645 -0.00910 0.00076 0.35425 36 A19 -0.07322 0.09656 0.00094 0.35716 37 A20 -0.17014 0.08432 0.01054 0.36948 38 A21 -0.08502 -0.10178 0.00710 0.37338 39 A22 -0.02923 -0.02463 0.02438 0.49385 40 A23 0.07545 -0.06481 0.04275 0.58633 41 A24 -0.02117 -0.07963 0.02499 0.61875 42 A25 0.04282 0.00626 0.05662 0.78681 43 A26 0.09811 -0.07155 0.000001000.00000 44 A27 -0.05390 -0.01780 0.000001000.00000 45 A28 -0.02950 -0.06880 0.000001000.00000 46 A29 0.19523 -0.05920 0.000001000.00000 47 A30 0.06896 0.00358 0.000001000.00000 48 A31 0.09826 -0.06818 0.000001000.00000 49 A32 -0.05679 -0.16170 0.000001000.00000 50 D1 0.10151 0.17399 0.000001000.00000 51 D2 0.13096 0.14666 0.000001000.00000 52 D3 0.05187 -0.08599 0.000001000.00000 53 D4 0.08132 -0.11333 0.000001000.00000 54 D5 -0.00621 -0.02943 0.000001000.00000 55 D6 0.03248 -0.04585 0.000001000.00000 56 D7 -0.03566 0.00305 0.000001000.00000 57 D8 0.00304 -0.01337 0.000001000.00000 58 D9 -0.06947 -0.01185 0.000001000.00000 59 D10 0.06282 -0.15397 0.000001000.00000 60 D11 -0.10880 -0.00003 0.000001000.00000 61 D12 0.02349 -0.14215 0.000001000.00000 62 D13 0.06791 0.10243 0.000001000.00000 63 D14 0.21084 -0.04621 0.000001000.00000 64 D15 -0.01851 0.14184 0.000001000.00000 65 D16 0.08787 -0.07802 0.000001000.00000 66 D17 0.10274 -0.00242 0.000001000.00000 67 D18 0.20912 -0.22227 0.000001000.00000 68 D19 -0.02196 0.04071 0.000001000.00000 69 D20 0.11058 -0.11541 0.000001000.00000 70 D21 0.16291 -0.03481 0.000001000.00000 71 D22 0.01669 0.05970 0.000001000.00000 72 D23 0.04615 0.03236 0.000001000.00000 73 D24 -0.03375 -0.00712 0.000001000.00000 74 D25 0.00755 0.00510 0.000001000.00000 75 D26 0.01463 -0.03112 0.000001000.00000 76 D27 0.10241 0.01475 0.000001000.00000 77 D28 0.14372 0.02697 0.000001000.00000 78 D29 0.15080 -0.00925 0.000001000.00000 79 D30 -0.08871 -0.01781 0.000001000.00000 80 D31 -0.04741 -0.00558 0.000001000.00000 81 D32 -0.04033 -0.04181 0.000001000.00000 82 D33 -0.02784 -0.04694 0.000001000.00000 83 D34 -0.06717 -0.03512 0.000001000.00000 84 D35 0.03552 -0.02303 0.000001000.00000 85 D36 -0.03988 -0.00009 0.000001000.00000 86 D37 -0.03517 -0.02150 0.000001000.00000 87 D38 0.05429 -0.01562 0.000001000.00000 88 D39 -0.02111 0.00732 0.000001000.00000 89 D40 -0.01640 -0.01410 0.000001000.00000 90 D41 0.19984 -0.04246 0.000001000.00000 91 D42 0.12443 -0.01952 0.000001000.00000 92 D43 0.12915 -0.04094 0.000001000.00000 93 D44 0.04156 0.01363 0.000001000.00000 94 D45 -0.10508 0.06808 0.000001000.00000 95 D46 0.00129 -0.15177 0.000001000.00000 96 D47 0.12814 0.08739 0.000001000.00000 97 D48 0.24939 -0.05687 0.000001000.00000 RFO step: Lambda0=1.795057216D-02 Lambda=-4.51717255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.03194346 RMS(Int)= 0.00075345 Iteration 2 RMS(Cart)= 0.00076720 RMS(Int)= 0.00037337 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00037337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61947 0.04446 0.00000 -0.00607 -0.00651 2.61296 R2 2.09015 0.00147 0.00000 -0.00502 -0.00502 2.08513 R3 2.08647 0.00946 0.00000 -0.00167 -0.00167 2.08481 R4 2.56714 0.01996 0.00000 0.03018 0.02993 2.59708 R5 2.09090 -0.00108 0.00000 -0.00397 -0.00397 2.08694 R6 2.60193 0.04959 0.00000 -0.00063 -0.00044 2.60149 R7 2.09014 -0.00120 0.00000 -0.00230 -0.00230 2.08784 R8 2.08555 -0.00738 0.00000 -0.00712 -0.00712 2.07843 R9 2.12312 -0.00016 0.00000 -0.01308 -0.01261 2.11050 R10 2.67584 0.02047 0.00000 -0.02869 -0.02849 2.64734 R11 2.08128 -0.00135 0.00000 -0.00406 -0.00406 2.07722 R12 2.12281 -0.00640 0.00000 -0.01509 -0.01455 2.10826 R13 2.07969 0.00375 0.00000 -0.00132 -0.00132 2.07837 R14 2.07979 0.01111 0.00000 0.00057 0.00057 2.08036 R15 6.36433 -0.01595 0.00000 -0.03700 -0.03749 6.32684 R16 3.37388 0.03072 0.00000 0.17483 0.17519 3.54907 R17 4.11574 -0.00653 0.00000 0.09814 0.09824 4.21398 A1 2.28807 -0.01392 0.00000 -0.03486 -0.03496 2.25311 A2 2.16058 -0.00502 0.00000 -0.01114 -0.01127 2.14931 A3 1.80132 0.01201 0.00000 0.04482 0.04503 1.84635 A4 2.12460 -0.01879 0.00000 -0.00820 -0.00870 2.11590 A5 2.08002 0.00579 0.00000 0.00361 0.00384 2.08386 A6 2.05604 0.01150 0.00000 0.00465 0.00489 2.06092 A7 2.08909 -0.00044 0.00000 0.01114 0.01124 2.10034 A8 2.07139 -0.00045 0.00000 -0.00675 -0.00692 2.06447 A9 2.09812 0.00081 0.00000 -0.00183 -0.00188 2.09624 A10 2.11588 -0.00798 0.00000 -0.00178 -0.00229 2.11359 A11 1.94490 0.00358 0.00000 0.04038 0.04089 1.98579 A12 2.07636 -0.00060 0.00000 -0.00828 -0.00995 2.06641 A13 2.04732 0.00127 0.00000 0.02360 0.02325 2.07057 A14 2.07667 -0.00929 0.00000 -0.00361 -0.00334 2.07334 A15 2.01322 0.00446 0.00000 0.00819 0.00692 2.02014 A16 2.04166 0.00305 0.00000 0.01830 0.01745 2.05910 A17 2.08313 -0.00977 0.00000 0.01237 0.01238 2.09551 A18 2.03949 -0.00228 0.00000 -0.01109 -0.01120 2.02829 A19 0.72940 0.00259 0.00000 0.03303 0.03339 0.76278 A20 0.66465 -0.00069 0.00000 0.02692 0.02718 0.69183 A21 1.54277 0.02909 0.00000 0.02433 0.02445 1.56722 A22 1.77626 -0.01856 0.00000 -0.03392 -0.03412 1.74214 A23 1.64715 0.01081 0.00000 0.01013 0.01037 1.65752 A24 1.55671 0.01957 0.00000 0.00869 0.00922 1.56594 A25 1.93921 -0.00509 0.00000 -0.01991 -0.02035 1.91886 A26 1.70252 -0.00382 0.00000 -0.03490 -0.03497 1.66755 A27 1.85944 0.01141 0.00000 0.00921 0.00892 1.86836 A28 1.58470 -0.00391 0.00000 -0.03029 -0.03004 1.55466 A29 1.76767 -0.00049 0.00000 -0.02868 -0.02866 1.73901 A30 1.94393 -0.01007 0.00000 -0.01174 -0.01179 1.93214 A31 1.83160 -0.00156 0.00000 -0.04162 -0.04118 1.79043 A32 1.37851 0.02989 0.00000 0.01468 0.01455 1.39306 D1 -0.50223 -0.01854 0.00000 0.00669 0.00653 -0.49571 D2 2.87082 -0.01255 0.00000 0.00573 0.00573 2.87655 D3 2.96143 0.01222 0.00000 0.00444 0.00427 2.96570 D4 0.05130 0.01821 0.00000 0.00348 0.00347 0.05477 D5 -0.02323 0.00702 0.00000 0.01052 0.01054 -0.01268 D6 -2.92903 0.00724 0.00000 -0.00128 -0.00100 -2.93003 D7 2.88995 0.00045 0.00000 0.01136 0.01123 2.90118 D8 -0.01585 0.00067 0.00000 -0.00044 -0.00031 -0.01616 D9 -3.02381 0.00011 0.00000 0.00515 0.00568 -3.01812 D10 0.67917 0.00861 0.00000 -0.04593 -0.04559 0.63358 D11 -0.12166 -0.00029 0.00000 0.01650 0.01680 -0.10486 D12 -2.70187 0.00821 0.00000 -0.03458 -0.03448 -2.73634 D13 -1.70009 -0.01934 0.00000 -0.00976 -0.00875 -1.70884 D14 1.98871 -0.00837 0.00000 -0.06138 -0.06067 1.92804 D15 2.71686 -0.00731 0.00000 0.04305 0.04340 2.76026 D16 0.09518 0.01140 0.00000 0.00687 0.00694 0.10212 D17 0.15476 -0.00244 0.00000 -0.01037 -0.01007 0.14469 D18 -2.46693 0.01628 0.00000 -0.04656 -0.04653 -2.51345 D19 -2.13008 -0.00901 0.00000 0.00154 0.00166 -2.12842 D20 1.58009 -0.00332 0.00000 -0.05592 -0.05569 1.52440 D21 2.84952 0.00202 0.00000 -0.02721 -0.02651 2.82301 D22 1.31751 -0.02014 0.00000 -0.02379 -0.02389 1.29362 D23 -1.59262 -0.01415 0.00000 -0.02475 -0.02469 -1.61731 D24 -1.22962 0.00448 0.00000 0.02261 0.02263 -1.20699 D25 0.99561 0.00079 0.00000 0.00892 0.00949 1.00510 D26 3.00466 0.00465 0.00000 0.00413 0.00438 3.00903 D27 1.06985 -0.00525 0.00000 -0.01222 -0.01239 1.05746 D28 -2.98811 -0.00893 0.00000 -0.02591 -0.02553 -3.01364 D29 -0.97907 -0.00508 0.00000 -0.03070 -0.03064 -1.00971 D30 2.89335 0.00720 0.00000 0.03182 0.03144 2.92479 D31 -1.16461 0.00351 0.00000 0.01813 0.01830 -1.14631 D32 0.84443 0.00737 0.00000 0.01334 0.01319 0.85763 D33 -1.02763 0.00485 0.00000 -0.01343 -0.01319 -1.04082 D34 1.87451 0.00445 0.00000 -0.00209 -0.00208 1.87244 D35 0.79839 0.00169 0.00000 0.00295 0.00343 0.80182 D36 2.87288 0.00373 0.00000 0.01908 0.01915 2.89203 D37 -1.38461 0.00735 0.00000 0.01731 0.01752 -1.36709 D38 2.95203 0.00059 0.00000 0.00019 0.00023 2.95226 D39 -1.25667 0.00263 0.00000 0.01633 0.01595 -1.24072 D40 0.76903 0.00625 0.00000 0.01456 0.01431 0.78335 D41 -1.14798 -0.00446 0.00000 -0.03771 -0.03755 -1.18553 D42 0.92651 -0.00243 0.00000 -0.02158 -0.02183 0.90468 D43 2.95221 0.00120 0.00000 -0.02335 -0.02347 2.92875 D44 0.28088 -0.01302 0.00000 -0.03068 -0.03038 0.25050 D45 -1.82510 -0.00493 0.00000 0.02147 0.02174 -1.80336 D46 1.83640 0.01379 0.00000 -0.01471 -0.01472 1.82168 D47 -1.46034 -0.01541 0.00000 -0.00910 -0.00872 -1.46906 D48 2.26074 -0.01053 0.00000 -0.06252 -0.06219 2.19855 Item Value Threshold Converged? Maximum Force 0.049589 0.000450 NO RMS Force 0.012403 0.000300 NO Maximum Displacement 0.105524 0.001800 NO RMS Displacement 0.032168 0.001200 NO Predicted change in Energy=-1.003168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013081 0.044821 -0.015888 2 6 0 0.009807 -0.008524 1.365614 3 6 0 1.196297 -0.060983 2.057152 4 6 0 2.395272 -0.076476 1.380848 5 6 0 1.778395 -1.956454 0.352359 6 6 0 0.461200 -1.770996 -0.087144 7 1 0 0.737331 0.462599 -0.708595 8 1 0 -0.935720 -0.074062 -0.608952 9 1 0 -0.922368 -0.229295 1.915086 10 1 0 1.164246 -0.305970 3.134007 11 1 0 3.345278 -0.233945 1.912244 12 1 0 2.400485 0.554069 0.459061 13 1 0 2.598431 -1.811923 -0.365230 14 1 0 1.973764 -2.689584 1.170290 15 1 0 -0.345987 -2.252089 0.484362 16 1 0 0.256688 -1.581315 -1.152100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382721 0.000000 3 C 2.402350 1.374314 0.000000 4 C 2.786709 2.386481 1.376650 0.000000 5 C 2.711105 2.819401 2.614951 2.229942 0.000000 6 C 1.878087 2.328211 2.839457 2.960917 1.400914 7 H 1.103403 2.248020 2.852043 2.721240 2.839235 8 H 1.103232 2.190257 3.413764 3.880054 3.440050 9 H 2.151884 1.104359 2.130083 3.363851 3.566414 10 H 3.380975 2.132702 1.104836 2.154450 3.292239 11 H 3.882521 3.387475 2.160794 1.099858 2.802748 12 H 2.512013 2.617956 2.093383 1.116829 2.588650 13 H 3.223279 3.598478 3.301470 2.470190 1.099219 14 H 3.582114 3.329168 2.881062 2.655246 1.115643 15 H 2.374210 2.436550 3.106969 3.612683 2.148913 16 H 2.002016 2.978843 3.673360 3.640591 2.172491 6 7 8 9 10 6 C 0.000000 7 H 2.334823 0.000000 8 H 2.259039 1.759839 0.000000 9 H 2.880976 3.180726 2.528842 0.000000 10 H 3.607823 3.941896 4.298067 2.417769 0.000000 11 H 3.831185 3.762361 4.970808 4.267649 2.500958 12 H 3.076540 2.034176 3.558857 3.711471 3.069738 13 H 2.155636 2.958893 3.945857 4.483367 4.070558 14 H 2.170897 3.872368 4.297878 3.872379 3.192666 15 H 1.099828 3.156938 2.507374 2.543793 3.617845 16 H 1.100880 2.145996 1.997163 3.553275 4.562990 11 12 13 14 15 11 H 0.000000 12 H 1.904032 0.000000 13 H 2.869613 2.513276 0.000000 14 H 2.908901 3.348018 1.875718 0.000000 15 H 4.442656 3.926612 3.095990 2.458281 0.000000 16 H 4.554667 3.428057 2.481150 3.093559 1.868466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905306 -0.980555 0.624420 2 6 0 0.048393 -1.267309 -0.334825 3 6 0 1.238092 -0.581085 -0.384320 4 6 0 1.499184 0.424125 0.519311 5 6 0 -0.297725 1.527787 -0.205735 6 6 0 -1.342895 0.598996 -0.292500 7 1 0 -0.769072 -0.575895 1.641862 8 1 0 -1.928610 -1.392079 0.599583 9 1 0 -0.225287 -1.896393 -1.200250 10 1 0 1.874712 -0.700836 -1.279327 11 1 0 2.393055 1.057529 0.421927 12 1 0 1.098065 0.225225 1.542467 13 1 0 -0.238248 2.172408 0.682639 14 1 0 0.116106 1.960542 -1.147078 15 1 0 -1.621892 0.227850 -1.289512 16 1 0 -2.137292 0.589893 0.469594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5822462 4.0180826 2.7152830 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.4199880739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.697D+00 DiagD=T ESCF= 9.933239 Diff= 0.560D+01 RMSDP= 0.243D+00. It= 2 PL= 0.512D-01 DiagD=T ESCF= 4.265134 Diff=-0.567D+01 RMSDP= 0.649D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 3.856857 Diff=-0.408D+00 RMSDP= 0.340D-02. It= 4 PL= 0.183D-02 DiagD=F ESCF= 3.784968 Diff=-0.719D-01 RMSDP= 0.923D-03. It= 5 PL= 0.894D-03 DiagD=F ESCF= 3.798810 Diff= 0.138D-01 RMSDP= 0.662D-03. 3-point extrapolation. It= 6 PL= 0.595D-03 DiagD=F ESCF= 3.796579 Diff=-0.223D-02 RMSDP= 0.103D-02. It= 7 PL= 0.235D-02 DiagD=F ESCF= 3.792025 Diff=-0.455D-02 RMSDP= 0.961D-03. It= 8 PL= 0.864D-03 DiagD=F ESCF= 3.799555 Diff= 0.753D-02 RMSDP= 0.706D-03. It= 9 PL= 0.656D-03 DiagD=F ESCF= 3.797053 Diff=-0.250D-02 RMSDP= 0.136D-02. It= 10 PL= 0.231D-03 DiagD=F ESCF= 3.791039 Diff=-0.601D-02 RMSDP= 0.194D-03. It= 11 PL= 0.192D-03 DiagD=F ESCF= 3.794078 Diff= 0.304D-02 RMSDP= 0.149D-03. 3-point extrapolation. It= 12 PL= 0.142D-03 DiagD=F ESCF= 3.793967 Diff=-0.110D-03 RMSDP= 0.385D-03. It= 13 PL= 0.576D-03 DiagD=F ESCF= 3.793919 Diff=-0.481D-04 RMSDP= 0.173D-03. It= 14 PL= 0.163D-03 DiagD=F ESCF= 3.794016 Diff= 0.961D-04 RMSDP= 0.130D-03. It= 15 PL= 0.125D-03 DiagD=F ESCF= 3.793932 Diff=-0.836D-04 RMSDP= 0.386D-03. It= 16 PL= 0.841D-05 DiagD=F ESCF= 3.793506 Diff=-0.426D-03 RMSDP= 0.452D-05. It= 17 PL= 0.721D-05 DiagD=F ESCF= 3.793819 Diff= 0.313D-03 RMSDP= 0.404D-05. It= 18 PL= 0.466D-05 DiagD=F ESCF= 3.793819 Diff=-0.832D-07 RMSDP= 0.677D-05. It= 19 PL= 0.182D-05 DiagD=F ESCF= 3.793819 Diff=-0.156D-06 RMSDP= 0.129D-05. It= 20 PL= 0.142D-05 DiagD=F ESCF= 3.793819 Diff= 0.655D-07 RMSDP= 0.991D-06. 3-point extrapolation. It= 21 PL= 0.106D-05 DiagD=F ESCF= 3.793819 Diff=-0.488D-08 RMSDP= 0.282D-05. It= 22 PL= 0.452D-05 DiagD=F ESCF= 3.793819 Diff=-0.172D-08 RMSDP= 0.113D-05. It= 23 PL= 0.119D-05 DiagD=F ESCF= 3.793819 Diff= 0.354D-08 RMSDP= 0.847D-06. It= 24 PL= 0.892D-06 DiagD=F ESCF= 3.793819 Diff=-0.358D-08 RMSDP= 0.251D-05. It= 25 PL= 0.644D-07 DiagD=F ESCF= 3.793819 Diff=-0.180D-07 RMSDP= 0.354D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 2 J= 1 Difference= 1.0716066455D-04 Max difference between analytic and numerical forces: I= 7 Difference= 5.9885295969D-05 Energy= 0.139423021266 NIter= 26. Dipole moment= -0.281955 0.114399 0.122428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006391268 -0.026212098 -0.024664349 2 6 -0.020173117 0.027423426 0.027267479 3 6 -0.002948451 -0.003878155 0.026354342 4 6 0.002471781 -0.005082891 -0.018230361 5 6 0.016015459 0.004682057 0.005371652 6 6 0.006798956 0.005002472 -0.014206399 7 1 0.007169977 0.008618351 0.011432493 8 1 -0.013824814 0.011773034 0.008266824 9 1 -0.001145877 0.004906248 -0.001508724 10 1 0.000658429 0.001888128 -0.000363848 11 1 -0.002440904 -0.003764224 -0.005945671 12 1 0.011702365 -0.011899314 0.003148689 13 1 0.000680084 -0.001018381 0.001796853 14 1 -0.000398848 0.013842159 -0.005241871 15 1 -0.002179754 -0.003582062 -0.001378660 16 1 0.004005980 -0.022698751 -0.012098449 ------------------------------------------------------------------- Cartesian Forces: Max 0.027423426 RMS 0.011948652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028324225 RMS 0.008142956 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.10171 0.00211 0.00312 0.01082 0.01249 Eigenvalues --- 0.01273 0.01652 0.02145 0.02340 0.02583 Eigenvalues --- 0.02686 0.03202 0.03521 0.03978 0.04345 Eigenvalues --- 0.04592 0.04788 0.05227 0.05410 0.06235 Eigenvalues --- 0.06978 0.08287 0.09854 0.11427 0.11650 Eigenvalues --- 0.12193 0.16095 0.20677 0.24561 0.32785 Eigenvalues --- 0.34128 0.34500 0.35152 0.35576 0.35756 Eigenvalues --- 0.36088 0.36951 0.37263 0.48031 0.58118 Eigenvalues --- 0.61512 0.760691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14273 -0.01161 -0.01089 0.11591 0.00546 R6 R7 R8 R9 R10 1 -0.12435 0.00180 0.00232 -0.02323 -0.16451 R11 R12 R13 R14 R15 1 -0.00313 -0.02239 -0.00781 -0.02248 0.14099 R16 R17 A1 A2 A3 1 0.61245 0.45388 0.04365 0.02038 -0.01086 A4 A5 A6 A7 A8 1 0.05818 0.00158 -0.05324 0.02316 -0.02869 A9 A10 A11 A12 A13 1 0.00867 0.03415 0.01792 0.00857 0.04074 A14 A15 A16 A17 A18 1 0.02514 -0.00386 0.04049 0.06613 -0.01299 A19 A20 A21 A22 A23 1 0.08494 0.08095 -0.10784 -0.02365 -0.04787 A24 A25 A26 A27 A28 1 -0.05847 -0.00251 -0.06020 -0.00980 -0.05879 A29 A30 A31 A32 D1 1 -0.05619 0.00194 -0.06271 -0.14776 0.15438 D2 D3 D4 D5 D6 1 0.12859 -0.08505 -0.11084 -0.04132 -0.05804 D7 D8 D9 D10 D11 1 -0.00908 -0.02580 -0.01709 -0.14065 -0.00481 D12 D13 D14 D15 D16 1 -0.12838 0.08497 -0.04296 0.12652 -0.08055 D17 D18 D19 D20 D21 1 0.00146 -0.20560 0.03654 -0.09781 -0.02179 D22 D23 D24 D25 D26 1 0.04167 0.01588 -0.00523 0.00471 -0.02679 D27 D28 D29 D30 D31 1 0.01224 0.02218 -0.00932 -0.01223 -0.00229 D32 D33 D34 D35 D36 1 -0.03379 -0.04968 -0.03741 -0.02627 -0.00494 D37 D38 D39 D40 D41 1 -0.02315 -0.01485 0.00648 -0.01173 -0.03594 D42 D43 D44 D45 D46 1 -0.01461 -0.03281 0.01224 0.06579 -0.14127 D47 D48 1 0.07296 -0.05209 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02227 -0.14273 -0.01736 -0.10171 2 R2 0.01137 -0.01161 0.00066 0.00211 3 R3 0.01162 -0.01089 -0.00378 0.00312 4 R4 -0.07854 0.11591 -0.00667 0.01082 5 R5 0.00817 0.00546 0.00559 0.01249 6 R6 -0.01029 -0.12435 -0.00652 0.01273 7 R7 0.00822 0.00180 0.00412 0.01652 8 R8 0.01102 0.00232 -0.00166 0.02145 9 R9 0.04460 -0.02323 -0.00224 0.02340 10 R10 0.07102 -0.16451 -0.00823 0.02583 11 R11 0.00367 -0.00313 -0.00582 0.02686 12 R12 0.04723 -0.02239 -0.00508 0.03202 13 R13 0.00373 -0.00781 -0.00139 0.03521 14 R14 0.00369 -0.02248 0.00189 0.03978 15 R15 0.27716 0.14099 -0.00151 0.04345 16 R16 -0.37730 0.61245 -0.00415 0.04592 17 R17 -0.31410 0.45388 -0.00151 0.04788 18 A1 0.15322 0.04365 0.00434 0.05227 19 A2 0.05618 0.02038 0.01637 0.05410 20 A3 -0.19284 -0.01086 0.00240 0.06235 21 A4 0.01420 0.05818 -0.01582 0.06978 22 A5 -0.01118 0.00158 0.01099 0.08287 23 A6 -0.00891 -0.05324 -0.01062 0.09854 24 A7 -0.02194 0.02316 0.01079 0.11427 25 A8 0.00735 -0.02869 0.00289 0.11650 26 A9 0.00681 0.00867 0.02268 0.12193 27 A10 0.01923 0.03415 0.00583 0.16095 28 A11 -0.15808 0.01792 0.04557 0.20677 29 A12 0.06542 0.00857 -0.00056 0.24561 30 A13 -0.05173 0.04074 0.00428 0.32785 31 A14 -0.00410 0.02514 -0.00464 0.34128 32 A15 -0.00268 -0.00386 0.00390 0.34500 33 A16 -0.05458 0.04049 -0.00257 0.35152 34 A17 -0.02407 0.06613 -0.00700 0.35576 35 A18 0.02786 -0.01299 0.00000 0.35756 36 A19 -0.08236 0.08494 -0.00392 0.36088 37 A20 -0.17431 0.08095 0.00660 0.36951 38 A21 -0.09223 -0.10784 0.00254 0.37263 39 A22 -0.01818 -0.02365 0.01866 0.48031 40 A23 0.07392 -0.04787 0.01987 0.58118 41 A24 -0.03186 -0.05847 0.00999 0.61512 42 A25 0.04065 -0.00251 0.03569 0.76069 43 A26 0.10903 -0.06020 0.000001000.00000 44 A27 -0.05506 -0.00980 0.000001000.00000 45 A28 -0.03332 -0.05879 0.000001000.00000 46 A29 0.20123 -0.05619 0.000001000.00000 47 A30 0.07421 0.00194 0.000001000.00000 48 A31 0.09841 -0.06271 0.000001000.00000 49 A32 -0.06498 -0.14776 0.000001000.00000 50 D1 0.09136 0.15438 0.000001000.00000 51 D2 0.12229 0.12859 0.000001000.00000 52 D3 0.04953 -0.08505 0.000001000.00000 53 D4 0.08046 -0.11084 0.000001000.00000 54 D5 -0.00486 -0.04132 0.000001000.00000 55 D6 0.03297 -0.05804 0.000001000.00000 56 D7 -0.03574 -0.00908 0.000001000.00000 57 D8 0.00209 -0.02580 0.000001000.00000 58 D9 -0.06693 -0.01709 0.000001000.00000 59 D10 0.06435 -0.14065 0.000001000.00000 60 D11 -0.10547 -0.00481 0.000001000.00000 61 D12 0.02581 -0.12838 0.000001000.00000 62 D13 0.05972 0.08497 0.000001000.00000 63 D14 0.19930 -0.04296 0.000001000.00000 64 D15 -0.02122 0.12652 0.000001000.00000 65 D16 0.08565 -0.08055 0.000001000.00000 66 D17 0.09865 0.00146 0.000001000.00000 67 D18 0.20552 -0.20560 0.000001000.00000 68 D19 -0.02536 0.03654 0.000001000.00000 69 D20 0.10558 -0.09781 0.000001000.00000 70 D21 0.14647 -0.02179 0.000001000.00000 71 D22 0.01810 0.04167 0.000001000.00000 72 D23 0.04903 0.01588 0.000001000.00000 73 D24 -0.03362 -0.00523 0.000001000.00000 74 D25 0.00492 0.00471 0.000001000.00000 75 D26 0.01369 -0.02679 0.000001000.00000 76 D27 0.10032 0.01224 0.000001000.00000 77 D28 0.13886 0.02218 0.000001000.00000 78 D29 0.14763 -0.00932 0.000001000.00000 79 D30 -0.08461 -0.01223 0.000001000.00000 80 D31 -0.04607 -0.00229 0.000001000.00000 81 D32 -0.03730 -0.03379 0.000001000.00000 82 D33 -0.03431 -0.04968 0.000001000.00000 83 D34 -0.07286 -0.03741 0.000001000.00000 84 D35 0.03721 -0.02627 0.000001000.00000 85 D36 -0.03759 -0.00494 0.000001000.00000 86 D37 -0.03332 -0.02315 0.000001000.00000 87 D38 0.05385 -0.01485 0.000001000.00000 88 D39 -0.02096 0.00648 0.000001000.00000 89 D40 -0.01668 -0.01173 0.000001000.00000 90 D41 0.19535 -0.03594 0.000001000.00000 91 D42 0.12055 -0.01461 0.000001000.00000 92 D43 0.12482 -0.03281 0.000001000.00000 93 D44 0.03745 0.01224 0.000001000.00000 94 D45 -0.11457 0.06579 0.000001000.00000 95 D46 -0.00769 -0.14127 0.000001000.00000 96 D47 0.13079 0.07296 0.000001000.00000 97 D48 0.25066 -0.05209 0.000001000.00000 RFO step: Lambda0=2.881511551D-03 Lambda=-3.08160481D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03923279 RMS(Int)= 0.00077231 Iteration 2 RMS(Cart)= 0.00078896 RMS(Int)= 0.00040437 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00040437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61296 0.02543 0.00000 -0.00325 -0.00379 2.60918 R2 2.08513 0.00096 0.00000 -0.00341 -0.00341 2.08172 R3 2.08481 0.00585 0.00000 -0.00280 -0.00280 2.08200 R4 2.59708 0.01442 0.00000 0.02515 0.02497 2.62204 R5 2.08694 -0.00076 0.00000 -0.00332 -0.00332 2.08362 R6 2.60149 0.02832 0.00000 0.00372 0.00409 2.60558 R7 2.08784 -0.00079 0.00000 -0.00269 -0.00269 2.08514 R8 2.07843 -0.00444 0.00000 -0.00439 -0.00439 2.07404 R9 2.11050 -0.00034 0.00000 -0.01015 -0.00966 2.10084 R10 2.64734 0.01096 0.00000 -0.01776 -0.01765 2.62969 R11 2.07722 -0.00080 0.00000 -0.00169 -0.00169 2.07553 R12 2.10826 -0.00396 0.00000 -0.01099 -0.01044 2.09782 R13 2.07837 0.00245 0.00000 -0.00017 -0.00017 2.07821 R14 2.08036 0.00705 0.00000 0.00117 0.00117 2.08153 R15 6.32684 -0.01261 0.00000 -0.10407 -0.10464 6.22219 R16 3.54907 0.02492 0.00000 0.15818 0.15855 3.70762 R17 4.21398 -0.00372 0.00000 -0.00557 -0.00542 4.20856 A1 2.25311 -0.01012 0.00000 -0.04574 -0.04583 2.20727 A2 2.14931 -0.00389 0.00000 -0.01340 -0.01410 2.13521 A3 1.84635 0.00915 0.00000 0.05186 0.05210 1.89845 A4 2.11590 -0.01202 0.00000 -0.00796 -0.00845 2.10745 A5 2.08386 0.00371 0.00000 0.00417 0.00435 2.08821 A6 2.06092 0.00737 0.00000 0.00428 0.00454 2.06546 A7 2.10034 -0.00002 0.00000 0.00484 0.00526 2.10559 A8 2.06447 -0.00022 0.00000 -0.00132 -0.00166 2.06281 A9 2.09624 0.00026 0.00000 -0.00137 -0.00153 2.09471 A10 2.11359 -0.00520 0.00000 -0.00559 -0.00570 2.10789 A11 1.98579 0.00372 0.00000 0.03687 0.03766 2.02346 A12 2.06641 -0.00081 0.00000 -0.01288 -0.01444 2.05197 A13 2.07057 0.00123 0.00000 0.01619 0.01591 2.08647 A14 2.07334 -0.00572 0.00000 -0.00610 -0.00554 2.06780 A15 2.02014 0.00299 0.00000 0.00535 0.00461 2.02475 A16 2.05910 0.00190 0.00000 0.01095 0.01022 2.06932 A17 2.09551 -0.00592 0.00000 0.00557 0.00569 2.10120 A18 2.02829 -0.00115 0.00000 -0.00979 -0.00932 2.01897 A19 0.76278 0.00223 0.00000 0.01585 0.01636 0.77915 A20 0.69183 0.00014 0.00000 0.01959 0.01942 0.71126 A21 1.56722 0.01911 0.00000 0.03160 0.03146 1.59869 A22 1.74214 -0.01213 0.00000 -0.03569 -0.03543 1.70672 A23 1.65752 0.00823 0.00000 0.02706 0.02752 1.68504 A24 1.56594 0.01314 0.00000 0.03290 0.03321 1.59914 A25 1.91886 -0.00413 0.00000 -0.03359 -0.03392 1.88494 A26 1.66755 -0.00337 0.00000 -0.02737 -0.02801 1.63954 A27 1.86836 0.00754 0.00000 0.01539 0.01481 1.88317 A28 1.55466 -0.00291 0.00000 -0.01401 -0.01375 1.54092 A29 1.73901 -0.00125 0.00000 -0.03106 -0.03103 1.70798 A30 1.93214 -0.00673 0.00000 -0.01045 -0.01077 1.92138 A31 1.79043 -0.00180 0.00000 -0.04149 -0.04112 1.74930 A32 1.39306 0.02013 0.00000 0.03899 0.03882 1.43188 D1 -0.49571 -0.01223 0.00000 -0.01750 -0.01752 -0.51322 D2 2.87655 -0.00846 0.00000 -0.02060 -0.02039 2.85616 D3 2.96570 0.00824 0.00000 0.00654 0.00622 2.97192 D4 0.05477 0.01200 0.00000 0.00344 0.00335 0.05812 D5 -0.01268 0.00474 0.00000 0.00501 0.00531 -0.00737 D6 -2.93003 0.00460 0.00000 -0.00556 -0.00509 -2.93512 D7 2.90118 0.00060 0.00000 0.00809 0.00815 2.90934 D8 -0.01616 0.00046 0.00000 -0.00249 -0.00224 -0.01841 D9 -3.01812 0.00032 0.00000 0.01079 0.01124 -3.00688 D10 0.63358 0.00495 0.00000 -0.02310 -0.02236 0.61122 D11 -0.10486 0.00041 0.00000 0.02158 0.02183 -0.08303 D12 -2.73634 0.00504 0.00000 -0.01230 -0.01176 -2.74811 D13 -1.70884 -0.01298 0.00000 -0.03726 -0.03668 -1.74552 D14 1.92804 -0.00705 0.00000 -0.07192 -0.07126 1.85678 D15 2.76026 -0.00402 0.00000 0.02184 0.02207 2.78233 D16 0.10212 0.00788 0.00000 0.00933 0.00939 0.11151 D17 0.14469 -0.00187 0.00000 -0.01118 -0.01094 0.13374 D18 -2.51345 0.01004 0.00000 -0.02369 -0.02363 -2.53708 D19 -2.12842 -0.00583 0.00000 -0.00359 -0.00348 -2.13190 D20 1.52440 -0.00331 0.00000 -0.03901 -0.03883 1.48558 D21 2.82301 0.00088 0.00000 -0.02406 -0.02342 2.79959 D22 1.29362 -0.01390 0.00000 -0.04572 -0.04572 1.24790 D23 -1.61731 -0.01014 0.00000 -0.04882 -0.04860 -1.66591 D24 -1.20699 0.00401 0.00000 0.03472 0.03503 -1.17196 D25 1.00510 0.00138 0.00000 0.01560 0.01652 1.02162 D26 3.00903 0.00364 0.00000 0.01581 0.01614 3.02517 D27 1.05746 -0.00380 0.00000 -0.01008 -0.01017 1.04728 D28 -3.01364 -0.00643 0.00000 -0.02920 -0.02868 -3.04232 D29 -1.00971 -0.00417 0.00000 -0.02899 -0.02906 -1.03877 D30 2.92479 0.00554 0.00000 0.04356 0.04302 2.96781 D31 -1.14631 0.00291 0.00000 0.02444 0.02451 -1.12180 D32 0.85763 0.00517 0.00000 0.02465 0.02413 0.88176 D33 -1.04082 0.00267 0.00000 -0.00924 -0.00907 -1.04989 D34 1.87244 0.00275 0.00000 0.00155 0.00152 1.87396 D35 0.80182 0.00145 0.00000 0.00438 0.00495 0.80678 D36 2.89203 0.00293 0.00000 0.01910 0.01931 2.91134 D37 -1.36709 0.00537 0.00000 0.01998 0.02025 -1.34683 D38 2.95226 0.00049 0.00000 0.00467 0.00457 2.95683 D39 -1.24072 0.00198 0.00000 0.01939 0.01893 -1.22179 D40 0.78335 0.00441 0.00000 0.02028 0.01987 0.80321 D41 -1.18553 -0.00353 0.00000 -0.03508 -0.03467 -1.22020 D42 0.90468 -0.00204 0.00000 -0.02036 -0.02031 0.88437 D43 2.92875 0.00039 0.00000 -0.01947 -0.01937 2.90937 D44 0.25050 -0.00896 0.00000 -0.03545 -0.03504 0.21546 D45 -1.80336 -0.00253 0.00000 0.02051 0.02081 -1.78255 D46 1.82168 0.00938 0.00000 0.00800 0.00813 1.82981 D47 -1.46906 -0.01046 0.00000 -0.03412 -0.03378 -1.50284 D48 2.19855 -0.00830 0.00000 -0.06714 -0.06680 2.13175 Item Value Threshold Converged? Maximum Force 0.028324 0.000450 NO RMS Force 0.008143 0.000300 NO Maximum Displacement 0.114534 0.001800 NO RMS Displacement 0.039401 0.001200 NO Predicted change in Energy=-1.223444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048655 0.066741 0.001444 2 6 0 -0.017560 0.024754 1.381171 3 6 0 1.189504 -0.046773 2.061691 4 6 0 2.383297 -0.086135 1.372901 5 6 0 1.796746 -1.968644 0.337535 6 6 0 0.492520 -1.815041 -0.122770 7 1 0 0.725991 0.488704 -0.658396 8 1 0 -0.985062 -0.033876 -0.570282 9 1 0 -0.946927 -0.168835 1.942005 10 1 0 1.166806 -0.277245 3.140526 11 1 0 3.329214 -0.268829 1.898683 12 1 0 2.422857 0.508156 0.434196 13 1 0 2.636661 -1.811951 -0.352613 14 1 0 1.982099 -2.668740 1.178886 15 1 0 -0.323417 -2.290488 0.440810 16 1 0 0.295966 -1.641924 -1.192672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380716 0.000000 3 C 2.406355 1.387526 0.000000 4 C 2.796186 2.403431 1.378812 0.000000 5 C 2.767897 2.890418 2.652367 2.227075 0.000000 6 C 1.961990 2.430404 2.895589 2.966679 1.391574 7 H 1.101598 2.219898 2.810774 2.683891 2.859537 8 H 1.101749 2.178913 3.414115 3.889027 3.507979 9 H 2.151318 1.102604 2.143260 3.379514 3.652586 10 H 3.383712 2.142255 1.103411 2.154267 3.333829 11 H 3.888717 3.399250 2.157368 1.097534 2.770381 12 H 2.547644 2.661968 2.116092 1.111717 2.556540 13 H 3.296325 3.663929 3.322497 2.453576 1.098323 14 H 3.604606 3.360723 2.877892 2.620773 1.110118 15 H 2.413517 2.517573 3.154433 3.613069 2.146938 16 H 2.112868 3.082334 3.732801 3.655078 2.168092 6 7 8 9 10 6 C 0.000000 7 H 2.376688 0.000000 8 H 2.357131 1.791244 0.000000 9 H 3.007541 3.161186 2.516198 0.000000 10 H 3.669956 3.900359 4.296493 2.432298 0.000000 11 H 3.811020 3.726832 4.976340 4.277529 2.493642 12 H 3.071426 2.018288 3.593978 3.753298 3.085245 13 H 2.156427 3.006189 4.040520 4.561492 4.088742 14 H 2.154520 3.863012 4.336604 3.925693 3.198746 15 H 1.099739 3.167558 2.559762 2.672782 3.682714 16 H 1.101496 2.238291 2.148074 3.679807 4.625723 11 12 13 14 15 11 H 0.000000 12 H 1.889421 0.000000 13 H 2.815882 2.459203 0.000000 14 H 2.844714 3.292643 1.872974 0.000000 15 H 4.422015 3.921030 3.101706 2.450150 0.000000 16 H 4.543398 3.434124 2.492682 3.085723 1.863474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796408 -1.106890 0.613700 2 6 0 0.191721 -1.298756 -0.331374 3 6 0 1.300654 -0.466062 -0.377368 4 6 0 1.434241 0.576312 0.515232 5 6 0 -0.453355 1.515782 -0.201876 6 6 0 -1.420710 0.519252 -0.289247 7 1 0 -0.665635 -0.678049 1.619936 8 1 0 -1.756760 -1.645815 0.580017 9 1 0 0.006764 -1.971814 -1.184908 10 1 0 1.960968 -0.525572 -1.259389 11 1 0 2.242174 1.310791 0.404024 12 1 0 1.043570 0.392306 1.539650 13 1 0 -0.425724 2.167825 0.681521 14 1 0 -0.057533 1.953122 -1.142313 15 1 0 -1.666370 0.110329 -1.280135 16 1 0 -2.218306 0.449052 0.467197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4401699 3.9914936 2.6367312 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.4764572908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.566300 Diff= 0.523D+01 RMSDP= 0.243D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 3.920015 Diff=-0.565D+01 RMSDP= 0.648D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 3.510174 Diff=-0.410D+00 RMSDP= 0.325D-02. It= 4 PL= 0.179D-02 DiagD=F ESCF= 3.441792 Diff=-0.684D-01 RMSDP= 0.722D-03. It= 5 PL= 0.908D-03 DiagD=F ESCF= 3.456536 Diff= 0.147D-01 RMSDP= 0.487D-03. It= 6 PL= 0.477D-03 DiagD=F ESCF= 3.455283 Diff=-0.125D-02 RMSDP= 0.681D-03. It= 7 PL= 0.196D-03 DiagD=F ESCF= 3.453585 Diff=-0.170D-02 RMSDP= 0.178D-03. It= 8 PL= 0.151D-03 DiagD=F ESCF= 3.454092 Diff= 0.507D-03 RMSDP= 0.136D-03. 3-point extrapolation. It= 9 PL= 0.114D-03 DiagD=F ESCF= 3.454001 Diff=-0.913D-04 RMSDP= 0.388D-03. It= 10 PL= 0.488D-03 DiagD=F ESCF= 3.453968 Diff=-0.326D-04 RMSDP= 0.154D-03. It= 11 PL= 0.128D-03 DiagD=F ESCF= 3.454035 Diff= 0.669D-04 RMSDP= 0.117D-03. It= 12 PL= 0.980D-04 DiagD=F ESCF= 3.453968 Diff=-0.673D-04 RMSDP= 0.353D-03. It= 13 PL= 0.779D-05 DiagD=F ESCF= 3.453613 Diff=-0.354D-03 RMSDP= 0.442D-05. It= 14 PL= 0.449D-05 DiagD=F ESCF= 3.453876 Diff= 0.262D-03 RMSDP= 0.337D-05. It= 15 PL= 0.309D-05 DiagD=F ESCF= 3.453875 Diff=-0.575D-07 RMSDP= 0.600D-05. It= 16 PL= 0.166D-05 DiagD=F ESCF= 3.453875 Diff=-0.120D-06 RMSDP= 0.108D-05. It= 17 PL= 0.116D-05 DiagD=F ESCF= 3.453875 Diff= 0.534D-07 RMSDP= 0.818D-06. 3-point extrapolation. It= 18 PL= 0.841D-06 DiagD=F ESCF= 3.453875 Diff=-0.330D-08 RMSDP= 0.223D-05. It= 19 PL= 0.347D-05 DiagD=F ESCF= 3.453875 Diff=-0.131D-08 RMSDP= 0.933D-06. It= 20 PL= 0.961D-06 DiagD=F ESCF= 3.453875 Diff= 0.265D-08 RMSDP= 0.708D-06. It= 21 PL= 0.705D-06 DiagD=F ESCF= 3.453875 Diff=-0.248D-08 RMSDP= 0.202D-05. It= 22 PL= 0.830D-07 DiagD=F ESCF= 3.453875 Diff=-0.118D-07 RMSDP= 0.558D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 44 J= 18 Difference= 7.2032353460D-05 Max difference between analytic and numerical forces: I= 7 Difference= 4.0219114584D-05 Energy= 0.126930068961 NIter= 23. Dipole moment= -0.237818 0.097223 0.108061 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007795172 -0.012175115 -0.013809813 2 6 -0.009246232 0.015375864 0.013908433 3 6 0.000562877 -0.003189370 0.014095741 4 6 -0.004336840 -0.000550362 -0.008374647 5 6 0.007151097 0.001230621 0.001849688 6 6 0.007033256 0.000002517 -0.010115903 7 1 0.004656759 0.004362803 0.007303661 8 1 -0.008036813 0.006503857 0.005960673 9 1 -0.000702510 0.003695632 -0.000671032 10 1 0.000436560 0.001312874 -0.000153581 11 1 -0.000881110 -0.003426073 -0.004097722 12 1 0.008093707 -0.010119022 0.002279951 13 1 0.000691170 -0.000393504 0.001345670 14 1 0.001109880 0.011330205 -0.002477071 15 1 -0.001563930 -0.001272322 -0.000717897 16 1 0.002827301 -0.012688603 -0.006326152 ------------------------------------------------------------------- Cartesian Forces: Max 0.015375864 RMS 0.006813847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017285876 RMS 0.004782763 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.10299 0.00203 0.00638 0.01080 0.01196 Eigenvalues --- 0.01254 0.01678 0.02059 0.02373 0.02604 Eigenvalues --- 0.02656 0.03214 0.03442 0.03832 0.04179 Eigenvalues --- 0.04373 0.04797 0.05054 0.05192 0.06160 Eigenvalues --- 0.06424 0.07159 0.08548 0.10173 0.11515 Eigenvalues --- 0.11599 0.15643 0.17622 0.25290 0.33487 Eigenvalues --- 0.34380 0.34503 0.35302 0.35821 0.35967 Eigenvalues --- 0.36462 0.36977 0.37251 0.46762 0.58620 Eigenvalues --- 0.61147 0.741271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14284 -0.00963 -0.00802 0.12769 0.00485 R6 R7 R8 R9 R10 1 -0.12623 0.00164 0.00230 -0.02101 -0.16179 R11 R12 R13 R14 R15 1 -0.00259 -0.01900 -0.00597 -0.01739 0.13262 R16 R17 A1 A2 A3 1 0.62703 0.45853 0.03957 0.02417 -0.00717 A4 A5 A6 A7 A8 1 0.05399 0.00484 -0.05252 0.02394 -0.03114 A9 A10 A11 A12 A13 1 0.01031 0.03119 0.01716 0.00699 0.03904 A14 A15 A16 A17 A18 1 0.02605 -0.00629 0.03826 0.06060 -0.01293 A19 A20 A21 A22 A23 1 0.08793 0.08473 -0.10048 -0.03632 -0.03822 A24 A25 A26 A27 A28 1 -0.04998 -0.00570 -0.06344 -0.00775 -0.05885 A29 A30 A31 A32 D1 1 -0.06026 -0.00112 -0.06182 -0.13489 0.15143 D2 D3 D4 D5 D6 1 0.12619 -0.07082 -0.09605 -0.03979 -0.05724 D7 D8 D9 D10 D11 1 -0.00777 -0.02523 -0.01565 -0.14065 -0.00288 D12 D13 D14 D15 D16 1 -0.12788 0.08328 -0.04432 0.12746 -0.07158 D17 D18 D19 D20 D21 1 -0.00036 -0.19939 0.03833 -0.09727 -0.01504 D22 D23 D24 D25 D26 1 0.03643 0.01120 -0.00410 0.00427 -0.02263 D27 D28 D29 D30 D31 1 0.01181 0.02018 -0.00672 -0.00895 -0.00057 D32 D33 D34 D35 D36 1 -0.02748 -0.04667 -0.03390 -0.02464 -0.00542 D37 D38 D39 D40 D41 1 -0.02202 -0.01269 0.00653 -0.01006 -0.03320 D42 D43 D44 D45 D46 1 -0.01398 -0.03058 0.00980 0.06683 -0.13220 D47 D48 1 0.07042 -0.05739 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02271 -0.14284 -0.00558 -0.10299 2 R2 0.01139 -0.00963 0.00052 0.00203 3 R3 0.01167 -0.00802 -0.00422 0.00638 4 R4 -0.07614 0.12769 -0.00410 0.01080 5 R5 0.00836 0.00485 -0.00305 0.01196 6 R6 -0.00886 -0.12623 -0.00747 0.01254 7 R7 0.00845 0.00164 0.00317 0.01678 8 R8 0.01092 0.00230 -0.00028 0.02059 9 R9 0.04160 -0.02101 -0.00152 0.02373 10 R10 0.06671 -0.16179 -0.00339 0.02604 11 R11 0.00342 -0.00259 -0.00769 0.02656 12 R12 0.04371 -0.01900 -0.00418 0.03214 13 R13 0.00359 -0.00597 -0.00235 0.03442 14 R14 0.00366 -0.01739 0.00435 0.03832 15 R15 0.30042 0.13262 0.00161 0.04179 16 R16 -0.38283 0.62703 0.00229 0.04373 17 R17 -0.32131 0.45853 -0.00445 0.04797 18 A1 0.14820 0.03957 -0.00469 0.05054 19 A2 0.05327 0.02417 0.00989 0.05192 20 A3 -0.18499 -0.00717 -0.00003 0.06160 21 A4 0.01432 0.05399 -0.01363 0.06424 22 A5 -0.01102 0.00484 0.00371 0.07159 23 A6 -0.00938 -0.05252 -0.00685 0.08548 24 A7 -0.01968 0.02394 0.01704 0.10173 25 A8 0.00677 -0.03114 -0.00337 0.11515 26 A9 0.00574 0.01031 -0.00171 0.11599 27 A10 0.02041 0.03119 -0.00379 0.15643 28 A11 -0.15476 0.01716 0.02602 0.17622 29 A12 0.06922 0.00699 -0.00105 0.25290 30 A13 -0.05044 0.03904 0.00216 0.33487 31 A14 -0.00619 0.02605 -0.00256 0.34380 32 A15 0.00242 -0.00629 0.00172 0.34503 33 A16 -0.05215 0.03826 -0.00141 0.35302 34 A17 -0.02389 0.06060 -0.00300 0.35821 35 A18 0.02730 -0.01293 -0.00011 0.35967 36 A19 -0.09132 0.08793 -0.00291 0.36462 37 A20 -0.17797 0.08473 0.00339 0.36977 38 A21 -0.09618 -0.10048 0.00115 0.37251 39 A22 -0.01056 -0.03632 -0.00943 0.46762 40 A23 0.07191 -0.03822 -0.00824 0.58620 41 A24 -0.03817 -0.04998 0.00492 0.61147 42 A25 0.03667 -0.00570 0.01855 0.74127 43 A26 0.12020 -0.06344 0.000001000.00000 44 A27 -0.05538 -0.00775 0.000001000.00000 45 A28 -0.03713 -0.05885 0.000001000.00000 46 A29 0.20721 -0.06026 0.000001000.00000 47 A30 0.07862 -0.00112 0.000001000.00000 48 A31 0.09934 -0.06182 0.000001000.00000 49 A32 -0.07086 -0.13489 0.000001000.00000 50 D1 0.07851 0.15143 0.000001000.00000 51 D2 0.11070 0.12619 0.000001000.00000 52 D3 0.04794 -0.07082 0.000001000.00000 53 D4 0.08013 -0.09605 0.000001000.00000 54 D5 -0.00447 -0.03979 0.000001000.00000 55 D6 0.03243 -0.05724 0.000001000.00000 56 D7 -0.03651 -0.00777 0.000001000.00000 57 D8 0.00039 -0.02523 0.000001000.00000 58 D9 -0.06432 -0.01565 0.000001000.00000 59 D10 0.06409 -0.14065 0.000001000.00000 60 D11 -0.10185 -0.00288 0.000001000.00000 61 D12 0.02656 -0.12788 0.000001000.00000 62 D13 0.05049 0.08328 0.000001000.00000 63 D14 0.18586 -0.04432 0.000001000.00000 64 D15 -0.02417 0.12746 0.000001000.00000 65 D16 0.08363 -0.07158 0.000001000.00000 66 D17 0.09450 -0.00036 0.000001000.00000 67 D18 0.20231 -0.19939 0.000001000.00000 68 D19 -0.02848 0.03833 0.000001000.00000 69 D20 0.10071 -0.09727 0.000001000.00000 70 D21 0.13031 -0.01504 0.000001000.00000 71 D22 0.01766 0.03643 0.000001000.00000 72 D23 0.04985 0.01120 0.000001000.00000 73 D24 -0.03267 -0.00410 0.000001000.00000 74 D25 0.00202 0.00427 0.000001000.00000 75 D26 0.01331 -0.02263 0.000001000.00000 76 D27 0.09831 0.01181 0.000001000.00000 77 D28 0.13300 0.02018 0.000001000.00000 78 D29 0.14429 -0.00672 0.000001000.00000 79 D30 -0.07943 -0.00895 0.000001000.00000 80 D31 -0.04474 -0.00057 0.000001000.00000 81 D32 -0.03346 -0.02748 0.000001000.00000 82 D33 -0.03989 -0.04667 0.000001000.00000 83 D34 -0.07742 -0.03390 0.000001000.00000 84 D35 0.03916 -0.02464 0.000001000.00000 85 D36 -0.03634 -0.00542 0.000001000.00000 86 D37 -0.03198 -0.02202 0.000001000.00000 87 D38 0.05471 -0.01269 0.000001000.00000 88 D39 -0.02079 0.00653 0.000001000.00000 89 D40 -0.01643 -0.01006 0.000001000.00000 90 D41 0.19022 -0.03320 0.000001000.00000 91 D42 0.11472 -0.01398 0.000001000.00000 92 D43 0.11908 -0.03058 0.000001000.00000 93 D44 0.03186 0.00980 0.000001000.00000 94 D45 -0.12460 0.06683 0.000001000.00000 95 D46 -0.01679 -0.13220 0.000001000.00000 96 D47 0.13229 0.07042 0.000001000.00000 97 D48 0.25096 -0.05739 0.000001000.00000 RFO step: Lambda0=3.009496521D-04 Lambda=-1.81735758D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.03819504 RMS(Int)= 0.00068831 Iteration 2 RMS(Cart)= 0.00067013 RMS(Int)= 0.00037684 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00037684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60918 0.01314 0.00000 -0.00008 -0.00050 2.60867 R2 2.08172 0.00057 0.00000 -0.00135 -0.00135 2.08037 R3 2.08200 0.00314 0.00000 -0.00261 -0.00261 2.07939 R4 2.62204 0.00798 0.00000 0.01302 0.01291 2.63495 R5 2.08362 -0.00040 0.00000 -0.00158 -0.00158 2.08204 R6 2.60558 0.01350 0.00000 0.00256 0.00287 2.60844 R7 2.08514 -0.00043 0.00000 -0.00168 -0.00168 2.08347 R8 2.07404 -0.00215 0.00000 -0.00118 -0.00118 2.07286 R9 2.10084 -0.00032 0.00000 -0.00738 -0.00699 2.09385 R10 2.62969 0.00518 0.00000 -0.00857 -0.00851 2.62119 R11 2.07553 -0.00037 0.00000 -0.00005 -0.00005 2.07548 R12 2.09782 -0.00205 0.00000 -0.00738 -0.00694 2.09088 R13 2.07821 0.00134 0.00000 0.00027 0.00027 2.07847 R14 2.08153 0.00365 0.00000 -0.00033 -0.00033 2.08119 R15 6.22219 -0.00956 0.00000 -0.14208 -0.14257 6.07962 R16 3.70762 0.01729 0.00000 0.11484 0.11511 3.82273 R17 4.20856 -0.00229 0.00000 -0.04955 -0.04939 4.15917 A1 2.20727 -0.00650 0.00000 -0.03887 -0.03884 2.16843 A2 2.13521 -0.00260 0.00000 -0.01155 -0.01235 2.12286 A3 1.89845 0.00594 0.00000 0.04221 0.04245 1.94090 A4 2.10745 -0.00648 0.00000 -0.00251 -0.00296 2.10449 A5 2.08821 0.00209 0.00000 0.00231 0.00246 2.09067 A6 2.06546 0.00391 0.00000 0.00182 0.00205 2.06751 A7 2.10559 0.00022 0.00000 0.00246 0.00276 2.10835 A8 2.06281 -0.00018 0.00000 0.00074 0.00048 2.06329 A9 2.09471 0.00003 0.00000 -0.00133 -0.00143 2.09328 A10 2.10789 -0.00290 0.00000 -0.00395 -0.00382 2.10407 A11 2.02346 0.00291 0.00000 0.03229 0.03299 2.05644 A12 2.05197 -0.00083 0.00000 -0.01432 -0.01578 2.03619 A13 2.08647 0.00089 0.00000 0.00878 0.00849 2.09497 A14 2.06780 -0.00286 0.00000 0.00115 0.00165 2.06945 A15 2.02475 0.00158 0.00000 0.00075 0.00029 2.02504 A16 2.06932 0.00092 0.00000 0.00603 0.00547 2.07479 A17 2.10120 -0.00289 0.00000 0.00293 0.00294 2.10414 A18 2.01897 -0.00058 0.00000 -0.00553 -0.00502 2.01395 A19 0.77915 0.00165 0.00000 0.00908 0.00947 0.78862 A20 0.71126 0.00053 0.00000 0.01925 0.01885 0.73011 A21 1.59869 0.01108 0.00000 0.03202 0.03163 1.63031 A22 1.70672 -0.00726 0.00000 -0.03878 -0.03839 1.66832 A23 1.68504 0.00539 0.00000 0.03054 0.03098 1.71602 A24 1.59914 0.00810 0.00000 0.03953 0.03970 1.63885 A25 1.88494 -0.00310 0.00000 -0.03663 -0.03691 1.84803 A26 1.63954 -0.00269 0.00000 -0.02740 -0.02811 1.61143 A27 1.88317 0.00418 0.00000 0.01428 0.01371 1.89688 A28 1.54092 -0.00159 0.00000 0.00048 0.00068 1.54160 A29 1.70798 -0.00155 0.00000 -0.03758 -0.03750 1.67048 A30 1.92138 -0.00396 0.00000 -0.00643 -0.00687 1.91451 A31 1.74930 -0.00175 0.00000 -0.04054 -0.04026 1.70905 A32 1.43188 0.01175 0.00000 0.04106 0.04098 1.47286 D1 -0.51322 -0.00675 0.00000 -0.01943 -0.01941 -0.53264 D2 2.85616 -0.00484 0.00000 -0.02792 -0.02766 2.82850 D3 2.97192 0.00464 0.00000 0.00508 0.00473 2.97665 D4 0.05812 0.00656 0.00000 -0.00341 -0.00352 0.05460 D5 -0.00737 0.00284 0.00000 0.00316 0.00350 -0.00388 D6 -2.93512 0.00248 0.00000 -0.00651 -0.00604 -2.94115 D7 2.90934 0.00073 0.00000 0.01161 0.01170 2.92104 D8 -0.01841 0.00038 0.00000 0.00194 0.00217 -0.01624 D9 -3.00688 0.00044 0.00000 0.01627 0.01665 -2.99024 D10 0.61122 0.00244 0.00000 -0.01151 -0.01079 0.60044 D11 -0.08303 0.00078 0.00000 0.02639 0.02658 -0.05645 D12 -2.74811 0.00277 0.00000 -0.00140 -0.00085 -2.74896 D13 -1.74552 -0.00798 0.00000 -0.04424 -0.04381 -1.78933 D14 1.85678 -0.00542 0.00000 -0.07350 -0.07289 1.78389 D15 2.78233 -0.00166 0.00000 0.00827 0.00846 2.79080 D16 0.11151 0.00448 0.00000 0.00164 0.00169 0.11320 D17 0.13374 -0.00123 0.00000 -0.01546 -0.01531 0.11843 D18 -2.53708 0.00491 0.00000 -0.02209 -0.02208 -2.55916 D19 -2.13190 -0.00304 0.00000 -0.00199 -0.00184 -2.13374 D20 1.48558 -0.00250 0.00000 -0.02713 -0.02695 1.45863 D21 2.79959 0.00009 0.00000 -0.02321 -0.02267 2.77692 D22 1.24790 -0.00858 0.00000 -0.05047 -0.05051 1.19739 D23 -1.66591 -0.00667 0.00000 -0.05896 -0.05876 -1.72467 D24 -1.17196 0.00353 0.00000 0.04172 0.04214 -1.12982 D25 1.02162 0.00167 0.00000 0.02215 0.02303 1.04465 D26 3.02517 0.00278 0.00000 0.02489 0.02519 3.05037 D27 1.04728 -0.00197 0.00000 0.00292 0.00289 1.05018 D28 -3.04232 -0.00383 0.00000 -0.01665 -0.01622 -3.05854 D29 -1.03877 -0.00272 0.00000 -0.01391 -0.01405 -1.05282 D30 2.96781 0.00387 0.00000 0.04519 0.04471 3.01252 D31 -1.12180 0.00202 0.00000 0.02562 0.02560 -1.09619 D32 0.88176 0.00312 0.00000 0.02836 0.02776 0.90952 D33 -1.04989 0.00125 0.00000 -0.00273 -0.00257 -1.05246 D34 1.87396 0.00158 0.00000 0.00739 0.00737 1.88133 D35 0.80678 0.00098 0.00000 0.00437 0.00482 0.81159 D36 2.91134 0.00201 0.00000 0.01610 0.01636 2.92770 D37 -1.34683 0.00333 0.00000 0.01565 0.01579 -1.33105 D38 2.95683 0.00037 0.00000 0.00716 0.00692 2.96375 D39 -1.22179 0.00141 0.00000 0.01889 0.01846 -1.20333 D40 0.80321 0.00272 0.00000 0.01843 0.01789 0.82110 D41 -1.22020 -0.00250 0.00000 -0.02985 -0.02945 -1.24965 D42 0.88437 -0.00147 0.00000 -0.01812 -0.01791 0.86646 D43 2.90937 -0.00015 0.00000 -0.01858 -0.01848 2.89089 D44 0.21546 -0.00536 0.00000 -0.03282 -0.03252 0.18294 D45 -1.78255 -0.00064 0.00000 0.02133 0.02154 -1.76101 D46 1.82981 0.00550 0.00000 0.01470 0.01477 1.84458 D47 -1.50284 -0.00638 0.00000 -0.04587 -0.04560 -1.54844 D48 2.13175 -0.00595 0.00000 -0.06961 -0.06937 2.06238 Item Value Threshold Converged? Maximum Force 0.017286 0.000450 NO RMS Force 0.004783 0.000300 NO Maximum Displacement 0.121497 0.001800 NO RMS Displacement 0.038226 0.001200 NO Predicted change in Energy=-8.005361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084641 0.078542 0.017547 2 6 0 -0.039885 0.053345 1.397040 3 6 0 1.180411 -0.036630 2.065626 4 6 0 2.367142 -0.106892 1.364168 5 6 0 1.817921 -1.968820 0.327001 6 6 0 0.524448 -1.842507 -0.157711 7 1 0 0.707128 0.500651 -0.620319 8 1 0 -1.035071 -0.005115 -0.530623 9 1 0 -0.966424 -0.104541 1.971926 10 1 0 1.167642 -0.247147 3.147790 11 1 0 3.309911 -0.319187 1.883131 12 1 0 2.439272 0.455359 0.412129 13 1 0 2.673840 -1.810329 -0.342726 14 1 0 1.995837 -2.633936 1.193137 15 1 0 -0.299401 -2.314017 0.397884 16 1 0 0.341909 -1.688903 -1.232882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380449 0.000000 3 C 2.410031 1.394355 0.000000 4 C 2.803393 2.412578 1.380329 0.000000 5 C 2.811974 2.947131 2.676302 2.200940 0.000000 6 C 2.022902 2.515945 2.938487 2.953641 1.387074 7 H 1.100885 2.197237 2.779742 2.657619 2.868722 8 H 1.100366 2.170184 3.413190 3.895592 3.568084 9 H 2.151896 1.101769 2.149952 3.388515 3.732812 10 H 3.387138 2.147915 1.102524 2.154015 3.368067 11 H 3.893787 3.405320 2.155902 1.096908 2.714565 12 H 2.582213 2.697756 2.135611 1.108019 2.503990 13 H 3.362565 3.723489 3.343127 2.430895 1.098295 14 H 3.614960 3.377458 2.858698 2.559897 1.106447 15 H 2.432101 2.582647 3.187115 3.593822 2.146448 16 H 2.206667 3.177686 3.783285 3.653627 2.165687 6 7 8 9 10 6 C 0.000000 7 H 2.395363 0.000000 8 H 2.438682 1.816343 0.000000 9 H 3.127071 3.144322 2.505464 0.000000 10 H 3.726286 3.869097 4.294327 2.440743 0.000000 11 H 3.774168 3.703225 4.980333 4.282639 2.488749 12 H 3.044906 2.017008 3.629308 3.787508 3.097483 13 H 2.157580 3.047235 4.129179 4.638841 4.110459 14 H 2.148520 3.843830 4.366744 3.972322 3.194267 15 H 1.099880 3.157878 2.595065 2.793619 3.739806 16 H 1.101320 2.302774 2.285691 3.806932 4.685166 11 12 13 14 15 11 H 0.000000 12 H 1.876641 0.000000 13 H 2.753640 2.399618 0.000000 14 H 2.749718 3.217196 1.869998 0.000000 15 H 4.383200 3.894865 3.105216 2.450080 0.000000 16 H 4.516049 3.420943 2.499004 3.084499 1.860496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608206 -1.251749 0.597188 2 6 0 0.422972 -1.285405 -0.319971 3 6 0 1.370318 -0.263074 -0.360005 4 6 0 1.295175 0.804661 0.511547 5 6 0 -0.686098 1.442607 -0.203798 6 6 0 -1.507252 0.328083 -0.290494 7 1 0 -0.536421 -0.788475 1.593266 8 1 0 -1.447850 -1.961228 0.547776 9 1 0 0.389263 -2.002977 -1.155344 10 1 0 2.058731 -0.223683 -1.220292 11 1 0 1.953287 1.673356 0.387190 12 1 0 0.913984 0.611927 1.533924 13 1 0 -0.751422 2.107013 0.668296 14 1 0 -0.321314 1.905245 -1.140346 15 1 0 -1.679476 -0.129443 -1.275758 16 1 0 -2.300233 0.157528 0.454488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3648213 3.9731873 2.5787258 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.8922459597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.674170 Diff= 0.534D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.772461 Diff=-0.590D+01 RMSDP= 0.709D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.303656 Diff=-0.469D+00 RMSDP= 0.373D-02. It= 4 PL= 0.177D-02 DiagD=F ESCF= 3.215845 Diff=-0.878D-01 RMSDP= 0.718D-03. It= 5 PL= 0.938D-03 DiagD=F ESCF= 3.234850 Diff= 0.190D-01 RMSDP= 0.406D-03. It= 6 PL= 0.501D-03 DiagD=F ESCF= 3.233871 Diff=-0.978D-03 RMSDP= 0.469D-03. It= 7 PL= 0.105D-03 DiagD=F ESCF= 3.232994 Diff=-0.877D-03 RMSDP= 0.105D-03. It= 8 PL= 0.787D-04 DiagD=F ESCF= 3.233292 Diff= 0.298D-03 RMSDP= 0.792D-04. 3-point extrapolation. It= 9 PL= 0.582D-04 DiagD=F ESCF= 3.233261 Diff=-0.311D-04 RMSDP= 0.197D-03. It= 10 PL= 0.231D-03 DiagD=F ESCF= 3.233246 Diff=-0.149D-04 RMSDP= 0.920D-04. It= 11 PL= 0.676D-04 DiagD=F ESCF= 3.233276 Diff= 0.295D-04 RMSDP= 0.696D-04. It= 12 PL= 0.512D-04 DiagD=F ESCF= 3.233252 Diff=-0.239D-04 RMSDP= 0.194D-03. It= 13 PL= 0.866D-05 DiagD=F ESCF= 3.233143 Diff=-0.109D-03 RMSDP= 0.621D-05. It= 14 PL= 0.474D-05 DiagD=F ESCF= 3.233220 Diff= 0.772D-04 RMSDP= 0.452D-05. It= 15 PL= 0.317D-05 DiagD=F ESCF= 3.233220 Diff=-0.103D-06 RMSDP= 0.928D-05. It= 16 PL= 0.160D-05 DiagD=F ESCF= 3.233220 Diff=-0.273D-06 RMSDP= 0.114D-05. It= 17 PL= 0.106D-05 DiagD=F ESCF= 3.233220 Diff= 0.149D-06 RMSDP= 0.856D-06. 3-point extrapolation. It= 18 PL= 0.755D-06 DiagD=F ESCF= 3.233220 Diff=-0.363D-08 RMSDP= 0.221D-05. It= 19 PL= 0.302D-05 DiagD=F ESCF= 3.233220 Diff=-0.159D-08 RMSDP= 0.986D-06. It= 20 PL= 0.872D-06 DiagD=F ESCF= 3.233220 Diff= 0.321D-08 RMSDP= 0.746D-06. It= 21 PL= 0.648D-06 DiagD=F ESCF= 3.233220 Diff=-0.276D-08 RMSDP= 0.203D-05. It= 22 PL= 0.878D-07 DiagD=F ESCF= 3.233220 Diff=-0.120D-07 RMSDP= 0.797D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 21 J= 2 Difference= 7.4897288294D-05 Max difference between analytic and numerical forces: I= 17 Difference= 5.1870648210D-05 Energy= 0.118820965499 NIter= 23. Dipole moment= -0.216496 0.084415 0.089156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006497728 -0.005621867 -0.006850708 2 6 -0.003449301 0.008067276 0.007058025 3 6 0.001156318 -0.002227250 0.007083063 4 6 -0.005463907 0.000703604 -0.003639698 5 6 0.002979889 0.000128825 0.000666702 6 6 0.005562518 -0.001114270 -0.006980897 7 1 0.002563271 0.001946350 0.003921730 8 1 -0.004385392 0.003266558 0.003806065 9 1 -0.000401988 0.002725951 -0.000247772 10 1 0.000300494 0.000944924 -0.000033727 11 1 -0.000250809 -0.002620248 -0.002563513 12 1 0.005064452 -0.007548676 0.001859812 13 1 0.000478769 -0.000522446 0.000711934 14 1 0.001464026 0.008609857 -0.001201735 15 1 -0.001104990 -0.000268797 -0.000534926 16 1 0.001984380 -0.006469792 -0.003054354 ------------------------------------------------------------------- Cartesian Forces: Max 0.008609857 RMS 0.003957218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010536578 RMS 0.002723118 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09593 0.00191 0.00906 0.01092 0.01158 Eigenvalues --- 0.01278 0.01692 0.02022 0.02393 0.02583 Eigenvalues --- 0.02743 0.03230 0.03423 0.03698 0.04029 Eigenvalues --- 0.04316 0.04728 0.04936 0.05179 0.05982 Eigenvalues --- 0.06116 0.06691 0.07466 0.09298 0.11445 Eigenvalues --- 0.11564 0.14720 0.16173 0.25809 0.33940 Eigenvalues --- 0.34513 0.34564 0.35376 0.35913 0.36060 Eigenvalues --- 0.36651 0.37019 0.37218 0.46166 0.59040 Eigenvalues --- 0.60893 0.731611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13793 -0.00849 -0.00547 0.13083 0.00423 R6 R7 R8 R9 R10 1 -0.12594 0.00174 0.00180 -0.01834 -0.15737 R11 R12 R13 R14 R15 1 -0.00295 -0.01539 -0.00494 -0.01340 0.12088 R16 R17 A1 A2 A3 1 0.62080 0.47841 0.03667 0.02721 -0.00387 A4 A5 A6 A7 A8 1 0.04919 0.00706 -0.05061 0.02594 -0.03451 A9 A10 A11 A12 A13 1 0.01156 0.02917 0.01927 0.00501 0.03946 A14 A15 A16 A17 A18 1 0.02834 -0.00862 0.03757 0.05778 -0.01299 A19 A20 A21 A22 A23 1 0.09690 0.09110 -0.08443 -0.05563 -0.03249 A24 A25 A26 A27 A28 1 -0.04234 -0.00817 -0.07269 -0.00787 -0.06030 A29 A30 A31 A32 D1 1 -0.06693 -0.00431 -0.06552 -0.12299 0.15267 D2 D3 D4 D5 D6 1 0.12928 -0.05576 -0.07915 -0.03263 -0.05034 D7 D8 D9 D10 D11 1 -0.00262 -0.02034 -0.01149 -0.14353 0.00123 D12 D13 D14 D15 D16 1 -0.13081 0.08505 -0.04791 0.13466 -0.06089 D17 D18 D19 D20 D21 1 -0.00201 -0.19756 0.04374 -0.09982 -0.00912 D22 D23 D24 D25 D26 1 0.03192 0.00853 -0.00151 0.00477 -0.01875 D27 D28 D29 D30 D31 1 0.01427 0.02056 -0.00296 -0.00614 0.00014 D32 D33 D34 D35 D36 1 -0.02337 -0.04042 -0.02771 -0.02378 -0.00571 D37 D38 D39 D40 D41 1 -0.02131 -0.01096 0.00711 -0.00849 -0.03247 D42 D43 D44 D45 D46 1 -0.01440 -0.03000 0.00724 0.07238 -0.12318 D47 D48 1 0.06952 -0.06715 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02331 -0.13793 -0.00127 -0.09593 2 R2 0.01150 -0.00849 0.00071 0.00191 3 R3 0.01167 -0.00547 -0.00281 0.00906 4 R4 -0.07426 0.13083 -0.00213 0.01092 5 R5 0.00859 0.00423 -0.00102 0.01158 6 R6 -0.00767 -0.12594 -0.00695 0.01278 7 R7 0.00869 0.00174 0.00205 0.01692 8 R8 0.01097 0.00180 0.00006 0.02022 9 R9 0.03893 -0.01834 0.00129 0.02393 10 R10 0.06320 -0.15737 -0.00239 0.02583 11 R11 0.00328 -0.00295 -0.00548 0.02743 12 R12 0.04039 -0.01539 -0.00367 0.03230 13 R13 0.00349 -0.00494 0.00246 0.03423 14 R14 0.00355 -0.01340 -0.00550 0.03698 15 R15 0.31789 0.12088 0.00179 0.04029 16 R16 -0.38799 0.62080 -0.00135 0.04316 17 R17 -0.33218 0.47841 -0.00407 0.04728 18 A1 0.14278 0.03667 -0.00011 0.04936 19 A2 0.05063 0.02721 -0.00596 0.05179 20 A3 -0.17752 -0.00387 -0.00796 0.05982 21 A4 0.01483 0.04919 0.00052 0.06116 22 A5 -0.01094 0.00706 -0.00168 0.06691 23 A6 -0.00983 -0.05061 -0.00456 0.07466 24 A7 -0.01797 0.02594 0.01019 0.09298 25 A8 0.00653 -0.03451 -0.00099 0.11445 26 A9 0.00483 0.01156 -0.00021 0.11564 27 A10 0.02099 0.02917 -0.00945 0.14720 28 A11 -0.15229 0.01927 -0.00966 0.16173 29 A12 0.07318 0.00501 -0.00066 0.25809 30 A13 -0.04895 0.03946 -0.00107 0.33940 31 A14 -0.00766 0.02834 0.00145 0.34513 32 A15 0.00578 -0.00862 -0.00017 0.34564 33 A16 -0.04996 0.03757 -0.00065 0.35376 34 A17 -0.02412 0.05778 -0.00134 0.35913 35 A18 0.02629 -0.01299 0.00002 0.36060 36 A19 -0.09938 0.09690 -0.00155 0.36651 37 A20 -0.18096 0.09110 0.00158 0.37019 38 A21 -0.09887 -0.08443 0.00050 0.37218 39 A22 -0.00448 -0.05563 -0.00453 0.46166 40 A23 0.07101 -0.03249 0.00350 0.59040 41 A24 -0.04174 -0.04234 0.00284 0.60893 42 A25 0.03192 -0.00817 0.00896 0.73161 43 A26 0.12946 -0.07269 0.000001000.00000 44 A27 -0.05549 -0.00787 0.000001000.00000 45 A28 -0.03988 -0.06030 0.000001000.00000 46 A29 0.21152 -0.06693 0.000001000.00000 47 A30 0.08314 -0.00431 0.000001000.00000 48 A31 0.09980 -0.06552 0.000001000.00000 49 A32 -0.07539 -0.12299 0.000001000.00000 50 D1 0.06649 0.15267 0.000001000.00000 51 D2 0.09909 0.12928 0.000001000.00000 52 D3 0.04682 -0.05576 0.000001000.00000 53 D4 0.07943 -0.07915 0.000001000.00000 54 D5 -0.00464 -0.03263 0.000001000.00000 55 D6 0.03125 -0.05034 0.000001000.00000 56 D7 -0.03701 -0.00262 0.000001000.00000 57 D8 -0.00112 -0.02034 0.000001000.00000 58 D9 -0.06163 -0.01149 0.000001000.00000 59 D10 0.06320 -0.14353 0.000001000.00000 60 D11 -0.09800 0.00123 0.000001000.00000 61 D12 0.02682 -0.13081 0.000001000.00000 62 D13 0.04043 0.08505 0.000001000.00000 63 D14 0.17094 -0.04791 0.000001000.00000 64 D15 -0.02735 0.13466 0.000001000.00000 65 D16 0.08141 -0.06089 0.000001000.00000 66 D17 0.09031 -0.00201 0.000001000.00000 67 D18 0.19908 -0.19756 0.000001000.00000 68 D19 -0.03154 0.04374 0.000001000.00000 69 D20 0.09586 -0.09982 0.000001000.00000 70 D21 0.11498 -0.00912 0.000001000.00000 71 D22 0.01613 0.03192 0.000001000.00000 72 D23 0.04873 0.00853 0.000001000.00000 73 D24 -0.03094 -0.00151 0.000001000.00000 74 D25 -0.00039 0.00477 0.000001000.00000 75 D26 0.01369 -0.01875 0.000001000.00000 76 D27 0.09739 0.01427 0.000001000.00000 77 D28 0.12794 0.02056 0.000001000.00000 78 D29 0.14203 -0.00296 0.000001000.00000 79 D30 -0.07352 -0.00614 0.000001000.00000 80 D31 -0.04297 0.00014 0.000001000.00000 81 D32 -0.02888 -0.02337 0.000001000.00000 82 D33 -0.04454 -0.04042 0.000001000.00000 83 D34 -0.08091 -0.02771 0.000001000.00000 84 D35 0.04131 -0.02378 0.000001000.00000 85 D36 -0.03559 -0.00571 0.000001000.00000 86 D37 -0.03020 -0.02131 0.000001000.00000 87 D38 0.05634 -0.01096 0.000001000.00000 88 D39 -0.02056 0.00711 0.000001000.00000 89 D40 -0.01517 -0.00849 0.000001000.00000 90 D41 0.18509 -0.03247 0.000001000.00000 91 D42 0.10820 -0.01440 0.000001000.00000 92 D43 0.11358 -0.03000 0.000001000.00000 93 D44 0.02618 0.00724 0.000001000.00000 94 D45 -0.13347 0.07238 0.000001000.00000 95 D46 -0.02471 -0.12318 0.000001000.00000 96 D47 0.13230 0.06952 0.000001000.00000 97 D48 0.24997 -0.06715 0.000001000.00000 RFO step: Lambda0=1.690884898D-05 Lambda=-9.68324859D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.03656938 RMS(Int)= 0.00062266 Iteration 2 RMS(Cart)= 0.00062533 RMS(Int)= 0.00033699 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00033699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60867 0.00676 0.00000 0.00077 0.00043 2.60910 R2 2.08037 0.00032 0.00000 -0.00031 -0.00031 2.08006 R3 2.07939 0.00164 0.00000 -0.00185 -0.00185 2.07754 R4 2.63495 0.00394 0.00000 0.00582 0.00573 2.64068 R5 2.08204 -0.00018 0.00000 -0.00050 -0.00050 2.08154 R6 2.60844 0.00601 0.00000 0.00098 0.00122 2.60966 R7 2.08347 -0.00022 0.00000 -0.00088 -0.00088 2.08258 R8 2.07286 -0.00092 0.00000 0.00063 0.00063 2.07348 R9 2.09385 -0.00025 0.00000 -0.00615 -0.00583 2.08802 R10 2.62119 0.00235 0.00000 -0.00492 -0.00487 2.61632 R11 2.07548 -0.00014 0.00000 0.00091 0.00091 2.07639 R12 2.09088 -0.00105 0.00000 -0.00603 -0.00569 2.08519 R13 2.07847 0.00067 0.00000 0.00012 0.00012 2.07860 R14 2.08119 0.00175 0.00000 -0.00104 -0.00104 2.08015 R15 6.07962 -0.00687 0.00000 -0.15595 -0.15635 5.92327 R16 3.82273 0.01054 0.00000 0.08453 0.08472 3.90745 R17 4.15917 -0.00142 0.00000 -0.05833 -0.05818 4.10100 A1 2.16843 -0.00376 0.00000 -0.02820 -0.02802 2.14041 A2 2.12286 -0.00158 0.00000 -0.00988 -0.01058 2.11227 A3 1.94090 0.00344 0.00000 0.03078 0.03100 1.97190 A4 2.10449 -0.00331 0.00000 0.00149 0.00100 2.10549 A5 2.09067 0.00114 0.00000 0.00067 0.00081 2.09149 A6 2.06751 0.00196 0.00000 0.00030 0.00051 2.06802 A7 2.10835 0.00022 0.00000 0.00219 0.00232 2.11067 A8 2.06329 -0.00013 0.00000 0.00119 0.00101 2.06430 A9 2.09328 -0.00003 0.00000 -0.00152 -0.00155 2.09173 A10 2.10407 -0.00154 0.00000 -0.00301 -0.00282 2.10125 A11 2.05644 0.00193 0.00000 0.02741 0.02803 2.08447 A12 2.03619 -0.00068 0.00000 -0.01371 -0.01497 2.02122 A13 2.09497 0.00048 0.00000 0.00288 0.00257 2.09754 A14 2.06945 -0.00122 0.00000 0.00796 0.00835 2.07780 A15 2.02504 0.00070 0.00000 -0.00316 -0.00338 2.02166 A16 2.07479 0.00039 0.00000 0.00536 0.00494 2.07973 A17 2.10414 -0.00130 0.00000 0.00078 0.00073 2.10487 A18 2.01395 -0.00026 0.00000 -0.00249 -0.00205 2.01190 A19 0.78862 0.00112 0.00000 0.00728 0.00755 0.79617 A20 0.73011 0.00058 0.00000 0.02106 0.02060 0.75071 A21 1.63031 0.00622 0.00000 0.03302 0.03245 1.66277 A22 1.66832 -0.00436 0.00000 -0.04163 -0.04121 1.62711 A23 1.71602 0.00322 0.00000 0.02728 0.02769 1.74371 A24 1.63885 0.00487 0.00000 0.04052 0.04060 1.67945 A25 1.84803 -0.00209 0.00000 -0.03394 -0.03412 1.81391 A26 1.61143 -0.00195 0.00000 -0.02878 -0.02939 1.58204 A27 1.89688 0.00216 0.00000 0.01206 0.01157 1.90845 A28 1.54160 -0.00062 0.00000 0.01208 0.01224 1.55384 A29 1.67048 -0.00140 0.00000 -0.04263 -0.04251 1.62797 A30 1.91451 -0.00220 0.00000 -0.00329 -0.00381 1.91069 A31 1.70905 -0.00139 0.00000 -0.04058 -0.04027 1.66877 A32 1.47286 0.00648 0.00000 0.03657 0.03659 1.50946 D1 -0.53264 -0.00354 0.00000 -0.01893 -0.01891 -0.55154 D2 2.82850 -0.00264 0.00000 -0.03194 -0.03167 2.79683 D3 2.97665 0.00238 0.00000 0.00030 -0.00006 2.97659 D4 0.05460 0.00328 0.00000 -0.01271 -0.01282 0.04178 D5 -0.00388 0.00166 0.00000 0.00343 0.00374 -0.00013 D6 -2.94115 0.00133 0.00000 -0.00667 -0.00622 -2.94737 D7 2.92104 0.00069 0.00000 0.01631 0.01637 2.93741 D8 -0.01624 0.00035 0.00000 0.00621 0.00641 -0.00983 D9 -2.99024 0.00043 0.00000 0.01810 0.01843 -2.97181 D10 0.60044 0.00127 0.00000 -0.00477 -0.00412 0.59632 D11 -0.05645 0.00076 0.00000 0.02870 0.02886 -0.02759 D12 -2.74896 0.00160 0.00000 0.00583 0.00631 -2.74265 D13 -1.78933 -0.00476 0.00000 -0.04352 -0.04313 -1.83246 D14 1.78389 -0.00370 0.00000 -0.06773 -0.06717 1.71672 D15 2.79080 -0.00068 0.00000 -0.00400 -0.00379 2.78701 D16 0.11320 0.00222 0.00000 -0.01220 -0.01215 0.10105 D17 0.11843 -0.00079 0.00000 -0.02123 -0.02112 0.09732 D18 -2.55916 0.00211 0.00000 -0.02942 -0.02948 -2.58864 D19 -2.13374 -0.00144 0.00000 0.00167 0.00191 -2.13183 D20 1.45863 -0.00151 0.00000 -0.01632 -0.01609 1.44255 D21 2.77692 -0.00015 0.00000 -0.02007 -0.01967 2.75725 D22 1.19739 -0.00515 0.00000 -0.05149 -0.05161 1.14578 D23 -1.72467 -0.00425 0.00000 -0.06449 -0.06437 -1.78903 D24 -1.12982 0.00272 0.00000 0.04731 0.04775 -1.08207 D25 1.04465 0.00151 0.00000 0.03052 0.03131 1.07596 D26 3.05037 0.00201 0.00000 0.03372 0.03400 3.08436 D27 1.05018 -0.00070 0.00000 0.01815 0.01811 1.06829 D28 -3.05854 -0.00192 0.00000 0.00135 0.00167 -3.05686 D29 -1.05282 -0.00142 0.00000 0.00456 0.00436 -1.04846 D30 3.01252 0.00249 0.00000 0.04594 0.04554 3.05806 D31 -1.09619 0.00128 0.00000 0.02915 0.02910 -1.06709 D32 0.90952 0.00178 0.00000 0.03235 0.03179 0.94131 D33 -1.05246 0.00067 0.00000 0.00318 0.00339 -1.04908 D34 1.88133 0.00100 0.00000 0.01378 0.01381 1.89514 D35 0.81159 0.00058 0.00000 0.00407 0.00439 0.81598 D36 2.92770 0.00123 0.00000 0.01378 0.01406 2.94176 D37 -1.33105 0.00186 0.00000 0.01108 0.01107 -1.31998 D38 2.96375 0.00025 0.00000 0.00734 0.00708 2.97082 D39 -1.20333 0.00090 0.00000 0.01704 0.01674 -1.18659 D40 0.82110 0.00152 0.00000 0.01435 0.01375 0.83486 D41 -1.24965 -0.00157 0.00000 -0.02399 -0.02363 -1.27329 D42 0.86646 -0.00092 0.00000 -0.01428 -0.01396 0.85249 D43 2.89089 -0.00030 0.00000 -0.01697 -0.01695 2.87394 D44 0.18294 -0.00303 0.00000 -0.03165 -0.03145 0.15149 D45 -1.76101 0.00015 0.00000 0.01989 0.02006 -1.74095 D46 1.84458 0.00305 0.00000 0.01169 0.01170 1.85628 D47 -1.54844 -0.00385 0.00000 -0.05555 -0.05530 -1.60374 D48 2.06238 -0.00396 0.00000 -0.07277 -0.07263 1.98975 Item Value Threshold Converged? Maximum Force 0.010537 0.000450 NO RMS Force 0.002723 0.000300 NO Maximum Displacement 0.124640 0.001800 NO RMS Displacement 0.036503 0.001200 NO Predicted change in Energy=-4.524258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119308 0.081930 0.033848 2 6 0 -0.056977 0.077878 1.413111 3 6 0 1.171808 -0.027831 2.070078 4 6 0 2.350756 -0.130716 1.358328 5 6 0 1.838112 -1.964807 0.317714 6 6 0 0.555348 -1.859502 -0.192442 7 1 0 0.681503 0.499538 -0.595351 8 1 0 -1.083142 0.009514 -0.490015 9 1 0 -0.979883 -0.038585 2.003014 10 1 0 1.168747 -0.214527 3.156201 11 1 0 3.289935 -0.372021 1.871796 12 1 0 2.451988 0.401936 0.395567 13 1 0 2.707229 -1.813979 -0.337420 14 1 0 2.010615 -2.592958 1.208357 15 1 0 -0.278071 -2.327191 0.352129 16 1 0 0.391379 -1.718806 -1.271801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380677 0.000000 3 C 2.413557 1.397387 0.000000 4 C 2.810816 2.417373 1.380975 0.000000 5 C 2.846262 2.993964 2.695666 2.170154 0.000000 6 C 2.067735 2.589630 2.975573 2.935486 1.384497 7 H 1.100721 2.181070 2.760983 2.645844 2.871311 8 H 1.099388 2.163234 3.411784 3.902268 3.617195 9 H 2.152377 1.101502 2.152763 3.393710 3.806792 10 H 3.390584 2.150875 1.102056 2.153257 3.401255 11 H 3.899624 3.408023 2.155052 1.097239 2.657052 12 H 2.616258 2.726777 2.151173 1.104932 2.446298 13 H 3.423686 3.779459 3.368069 2.415783 1.098778 14 H 3.615394 3.383818 2.833026 2.490145 1.103438 15 H 2.435236 2.637977 3.215673 3.570388 2.147263 16 H 2.282141 3.261571 3.825783 3.644004 2.163357 6 7 8 9 10 6 C 0.000000 7 H 2.396522 0.000000 8 H 2.503281 1.834446 0.000000 9 H 3.239244 3.130700 2.495630 0.000000 10 H 3.780953 3.849862 4.291397 2.444874 0.000000 11 H 3.735190 3.694638 4.984730 4.284828 2.484741 12 H 3.009501 2.031271 3.665432 3.815191 3.106096 13 H 2.157239 3.085847 4.208957 4.714282 4.138908 14 H 2.148953 3.818825 4.385050 4.012404 3.187439 15 H 1.099945 3.131916 2.611041 2.907865 3.797294 16 H 1.100771 2.337264 2.402600 3.927838 4.740712 11 12 13 14 15 11 H 0.000000 12 H 1.865588 0.000000 13 H 2.701745 2.347913 0.000000 14 H 2.647522 3.134457 1.865878 0.000000 15 H 4.343127 3.860471 3.106586 2.458016 0.000000 16 H 4.483042 3.394668 2.499057 3.088244 1.858883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206970 1.401980 0.576007 2 6 0 -0.818649 1.121482 -0.304728 3 6 0 -1.401627 -0.148058 -0.337806 4 6 0 -0.967671 -1.150690 0.506886 5 6 0 1.080836 -1.190765 -0.208364 6 6 0 1.562862 0.104415 -0.291985 7 1 0 0.288033 0.924275 1.564345 8 1 0 0.773000 2.341840 0.505804 9 1 0 -1.052651 1.828401 -1.116402 10 1 0 -2.081176 -0.388924 -1.171307 11 1 0 -1.315790 -2.182073 0.369061 12 1 0 -0.620801 -0.891879 1.523534 13 1 0 1.347716 -1.825267 0.648079 14 1 0 0.813080 -1.723784 -1.136681 15 1 0 1.581827 0.607107 -1.270157 16 1 0 2.290434 0.480115 0.443668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3457407 3.9390455 2.5301069 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.5032574655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.425853 Diff= 0.961D+02 RMSDP= 0.243D+00. It= 2 PL= 0.762D-01 DiagD=T ESCF= 17.833075 Diff=-0.826D+02 RMSDP= 0.426D-01. It= 3 PL= 0.384D-01 DiagD=F ESCF= 5.664175 Diff=-0.122D+02 RMSDP= 0.342D-01. It= 4 PL= 0.902D-02 DiagD=F ESCF= 0.760927 Diff=-0.490D+01 RMSDP= 0.487D-02. It= 5 PL= 0.357D-02 DiagD=F ESCF= 3.137640 Diff= 0.238D+01 RMSDP= 0.196D-02. It= 6 PL= 0.153D-02 DiagD=F ESCF= 3.115860 Diff=-0.218D-01 RMSDP= 0.125D-02. It= 7 PL= 0.599D-03 DiagD=F ESCF= 3.109129 Diff=-0.673D-02 RMSDP= 0.450D-03. It= 8 PL= 0.327D-03 DiagD=F ESCF= 3.109946 Diff= 0.817D-03 RMSDP= 0.319D-03. 3-point extrapolation. It= 9 PL= 0.241D-03 DiagD=F ESCF= 3.109461 Diff=-0.485D-03 RMSDP= 0.655D-03. It= 10 PL= 0.868D-03 DiagD=F ESCF= 3.109022 Diff=-0.439D-03 RMSDP= 0.357D-03. It= 11 PL= 0.340D-03 DiagD=F ESCF= 3.109847 Diff= 0.824D-03 RMSDP= 0.307D-03. It= 12 PL= 0.180D-03 DiagD=F ESCF= 3.109410 Diff=-0.436D-03 RMSDP= 0.502D-03. It= 13 PL= 0.108D-03 DiagD=F ESCF= 3.108586 Diff=-0.824D-03 RMSDP= 0.114D-03. It= 14 PL= 0.451D-04 DiagD=F ESCF= 3.108926 Diff= 0.340D-03 RMSDP= 0.686D-04. 3-point extrapolation. It= 15 PL= 0.246D-04 DiagD=F ESCF= 3.108904 Diff=-0.224D-04 RMSDP= 0.966D-04. It= 16 PL= 0.155D-03 DiagD=F ESCF= 3.108819 Diff=-0.852D-04 RMSDP= 0.982D-04. It= 17 PL= 0.806D-04 DiagD=F ESCF= 3.108954 Diff= 0.135D-03 RMSDP= 0.867D-04. It= 18 PL= 0.330D-04 DiagD=F ESCF= 3.108919 Diff=-0.347D-04 RMSDP= 0.133D-03. 3-point extrapolation. It= 19 PL= 0.385D-04 DiagD=F ESCF= 3.108860 Diff=-0.591D-04 RMSDP= 0.343D-04. It= 20 PL= 0.177D-04 DiagD=F ESCF= 3.108888 Diff= 0.272D-04 RMSDP= 0.190D-04. It= 21 PL= 0.621D-05 DiagD=F ESCF= 3.108879 Diff=-0.907D-05 RMSDP= 0.238D-04. It= 22 PL= 0.869D-05 DiagD=F ESCF= 3.108877 Diff=-0.204D-05 RMSDP= 0.785D-05. 4-point extrapolation. It= 23 PL= 0.272D-05 DiagD=F ESCF= 3.108877 Diff= 0.444D-06 RMSDP= 0.528D-05. It= 24 PL= 0.589D-05 DiagD=F ESCF= 3.108877 Diff=-0.248D-06 RMSDP= 0.169D-04. It= 25 PL= 0.117D-05 DiagD=F ESCF= 3.108876 Diff=-0.863D-06 RMSDP= 0.923D-06. It= 26 PL= 0.437D-05 DiagD=F ESCF= 3.108877 Diff= 0.842D-06 RMSDP= 0.156D-05. It= 27 PL= 0.130D-05 DiagD=F ESCF= 3.108877 Diff=-0.106D-07 RMSDP= 0.160D-05. It= 28 PL= 0.688D-06 DiagD=F ESCF= 3.108877 Diff=-0.958D-08 RMSDP= 0.689D-06. It= 29 PL= 0.268D-06 DiagD=F ESCF= 3.108877 Diff= 0.311D-09 RMSDP= 0.471D-06. 3-point extrapolation. It= 30 PL= 0.215D-06 DiagD=F ESCF= 3.108877 Diff=-0.104D-08 RMSDP= 0.114D-05. It= 31 PL= 0.123D-05 DiagD=F ESCF= 3.108877 Diff=-0.653D-09 RMSDP= 0.492D-06. It= 32 PL= 0.515D-06 DiagD=F ESCF= 3.108877 Diff= 0.132D-08 RMSDP= 0.434D-06. It= 33 PL= 0.245D-06 DiagD=F ESCF= 3.108877 Diff=-0.877D-09 RMSDP= 0.716D-06. It= 34 PL= 0.220D-06 DiagD=F ESCF= 3.108877 Diff=-0.166D-08 RMSDP= 0.161D-06. It= 35 PL= 0.584D-07 DiagD=F ESCF= 3.108877 Diff= 0.693D-09 RMSDP= 0.947D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 17 J= 13 Difference= 1.6951778464D-04 Max difference between analytic and numerical forces: I= 17 Difference= 8.2957700346D-05 Energy= 0.114251351616 NIter= 36. Dipole moment= 0.216449 -0.044682 0.071756 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004254113 -0.002319371 -0.002629288 2 6 -0.000915932 0.003785419 0.003231245 3 6 0.001018506 -0.001349965 0.003166175 4 6 -0.003943406 0.000866350 -0.001335987 5 6 0.000955458 -0.000330595 0.000132739 6 6 0.003648760 -0.001101364 -0.004108554 7 1 0.001090271 0.000688361 0.001594817 8 1 -0.002137494 0.001350831 0.002074866 9 1 -0.000186699 0.001780667 -0.000075601 10 1 0.000196714 0.000611825 0.000008934 11 1 -0.000041422 -0.001578816 -0.001299714 12 1 0.002646516 -0.004542808 0.001364357 13 1 0.000267503 -0.000637915 0.000250213 14 1 0.001089276 0.005472844 -0.000545041 15 1 -0.000729458 0.000039886 -0.000493733 16 1 0.001295518 -0.002735349 -0.001335428 ------------------------------------------------------------------- Cartesian Forces: Max 0.005472844 RMS 0.002118026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005633306 RMS 0.001405222 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09073 0.00178 0.01007 0.01101 0.01143 Eigenvalues --- 0.01358 0.01709 0.02018 0.02392 0.02569 Eigenvalues --- 0.02789 0.03239 0.03436 0.03532 0.03955 Eigenvalues --- 0.04345 0.04707 0.04815 0.05223 0.05776 Eigenvalues --- 0.05926 0.06418 0.06884 0.08765 0.11437 Eigenvalues --- 0.11565 0.13427 0.15817 0.26257 0.34265 Eigenvalues --- 0.34568 0.34635 0.35406 0.35927 0.36090 Eigenvalues --- 0.36742 0.37065 0.37181 0.45991 0.59409 Eigenvalues --- 0.60753 0.726851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13328 -0.00801 -0.00354 0.13178 0.00365 R6 R7 R8 R9 R10 1 -0.12575 0.00186 0.00105 -0.01547 -0.15426 R11 R12 R13 R14 R15 1 -0.00347 -0.01205 -0.00441 -0.01034 0.10317 R16 R17 A1 A2 A3 1 0.61055 0.49899 0.03467 0.02857 -0.00132 A4 A5 A6 A7 A8 1 0.04448 0.00869 -0.04853 0.02733 -0.03725 A9 A10 A11 A12 A13 1 0.01266 0.02776 0.02137 0.00291 0.04027 A14 A15 A16 A17 A18 1 0.03040 -0.01088 0.03697 0.05527 -0.01338 A19 A20 A21 A22 A23 1 0.10732 0.09822 -0.06465 -0.07661 -0.02781 A24 A25 A26 A27 A28 1 -0.03289 -0.01137 -0.08369 -0.00832 -0.05997 A29 A30 A31 A32 D1 1 -0.07462 -0.00769 -0.07154 -0.10895 0.15370 D2 D3 D4 D5 D6 1 0.13345 -0.04244 -0.06270 -0.02364 -0.04086 D7 D8 D9 D10 D11 1 0.00282 -0.01440 -0.00633 -0.14526 0.00570 D12 D13 D14 D15 D16 1 -0.13323 0.08595 -0.05248 0.14251 -0.04947 D17 D18 D19 D20 D21 1 -0.00254 -0.19452 0.05074 -0.10057 -0.00266 D22 D23 D24 D25 D26 1 0.02530 0.00505 0.00274 0.00629 -0.01429 D27 D28 D29 D30 D31 1 0.01831 0.02185 0.00127 -0.00349 0.00005 D32 D33 D34 D35 D36 1 -0.02053 -0.03270 -0.02067 -0.02416 -0.00653 D37 D38 D39 D40 D41 1 -0.02142 -0.00991 0.00771 -0.00717 -0.03220 D42 D43 D44 D45 D46 1 -0.01458 -0.02946 0.00508 0.08100 -0.11097 D47 D48 1 0.06658 -0.07846 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02405 -0.13328 0.00045 -0.09073 2 R2 0.01167 -0.00801 0.00078 0.00178 3 R3 0.01170 -0.00354 -0.00129 0.01007 4 R4 -0.07280 0.13178 -0.00138 0.01101 5 R5 0.00888 0.00365 0.00090 0.01143 6 R6 -0.00675 -0.12575 -0.00474 0.01358 7 R7 0.00896 0.00186 0.00102 0.01709 8 R8 0.01115 0.00105 0.00022 0.02018 9 R9 0.03635 -0.01547 0.00065 0.02392 10 R10 0.06017 -0.15426 -0.00172 0.02569 11 R11 0.00322 -0.00347 0.00313 0.02789 12 R12 0.03702 -0.01205 0.00296 0.03239 13 R13 0.00339 -0.00441 0.00233 0.03436 14 R14 0.00339 -0.01034 -0.00382 0.03532 15 R15 0.33079 0.10317 -0.00047 0.03955 16 R16 -0.39292 0.61055 -0.00034 0.04345 17 R17 -0.34502 0.49899 -0.00184 0.04707 18 A1 0.13734 0.03467 0.00073 0.04815 19 A2 0.04796 0.02857 -0.00301 0.05223 20 A3 -0.17082 -0.00132 0.00344 0.05776 21 A4 0.01585 0.04448 -0.00118 0.05926 22 A5 -0.01105 0.00869 -0.00216 0.06418 23 A6 -0.01031 -0.04853 -0.00161 0.06884 24 A7 -0.01645 0.02733 0.00492 0.08765 25 A8 0.00643 -0.03725 -0.00017 0.11437 26 A9 0.00398 0.01266 -0.00004 0.11565 27 A10 0.02122 0.02776 0.00533 0.13427 28 A11 -0.15011 0.02137 -0.00297 0.15817 29 A12 0.07658 0.00291 -0.00042 0.26257 30 A13 -0.04739 0.04027 -0.00047 0.34265 31 A14 -0.00828 0.03040 0.00060 0.34568 32 A15 0.00757 -0.01088 -0.00023 0.34635 33 A16 -0.04774 0.03697 -0.00025 0.35406 34 A17 -0.02441 0.05527 -0.00054 0.35927 35 A18 0.02538 -0.01338 0.00003 0.36090 36 A19 -0.10656 0.10732 -0.00065 0.36742 37 A20 -0.18350 0.09822 0.00069 0.37065 38 A21 -0.10106 -0.06465 0.00007 0.37181 39 A22 0.00090 -0.07661 -0.00200 0.45991 40 A23 0.07119 -0.02781 0.00126 0.59409 41 A24 -0.04356 -0.03289 0.00162 0.60753 42 A25 0.02679 -0.01137 0.00391 0.72685 43 A26 0.13679 -0.08369 0.000001000.00000 44 A27 -0.05574 -0.00832 0.000001000.00000 45 A28 -0.04139 -0.05997 0.000001000.00000 46 A29 0.21432 -0.07462 0.000001000.00000 47 A30 0.08811 -0.00769 0.000001000.00000 48 A31 0.09918 -0.07154 0.000001000.00000 49 A32 -0.07935 -0.10895 0.000001000.00000 50 D1 0.05528 0.15370 0.000001000.00000 51 D2 0.08745 0.13345 0.000001000.00000 52 D3 0.04581 -0.04244 0.000001000.00000 53 D4 0.07799 -0.06270 0.000001000.00000 54 D5 -0.00511 -0.02364 0.000001000.00000 55 D6 0.02965 -0.04086 0.000001000.00000 56 D7 -0.03700 0.00282 0.000001000.00000 57 D8 -0.00224 -0.01440 0.000001000.00000 58 D9 -0.05881 -0.00633 0.000001000.00000 59 D10 0.06224 -0.14526 0.000001000.00000 60 D11 -0.09389 0.00570 0.000001000.00000 61 D12 0.02716 -0.13323 0.000001000.00000 62 D13 0.02987 0.08595 0.000001000.00000 63 D14 0.15551 -0.05248 0.000001000.00000 64 D15 -0.03120 0.14251 0.000001000.00000 65 D16 0.07835 -0.04947 0.000001000.00000 66 D17 0.08573 -0.00254 0.000001000.00000 67 D18 0.19528 -0.19452 0.000001000.00000 68 D19 -0.03441 0.05074 0.000001000.00000 69 D20 0.09131 -0.10057 0.000001000.00000 70 D21 0.10068 -0.00266 0.000001000.00000 71 D22 0.01389 0.02530 0.000001000.00000 72 D23 0.04607 0.00505 0.000001000.00000 73 D24 -0.02823 0.00274 0.000001000.00000 74 D25 -0.00185 0.00629 0.000001000.00000 75 D26 0.01517 -0.01429 0.000001000.00000 76 D27 0.09802 0.01831 0.000001000.00000 77 D28 0.12441 0.02185 0.000001000.00000 78 D29 0.14142 0.00127 0.000001000.00000 79 D30 -0.06689 -0.00349 0.000001000.00000 80 D31 -0.04051 0.00005 0.000001000.00000 81 D32 -0.02349 -0.02053 0.000001000.00000 82 D33 -0.04843 -0.03270 0.000001000.00000 83 D34 -0.08351 -0.02067 0.000001000.00000 84 D35 0.04359 -0.02416 0.000001000.00000 85 D36 -0.03519 -0.00653 0.000001000.00000 86 D37 -0.02801 -0.02142 0.000001000.00000 87 D38 0.05813 -0.00991 0.000001000.00000 88 D39 -0.02065 0.00771 0.000001000.00000 89 D40 -0.01347 -0.00717 0.000001000.00000 90 D41 0.18023 -0.03220 0.000001000.00000 91 D42 0.10145 -0.01458 0.000001000.00000 92 D43 0.10863 -0.02946 0.000001000.00000 93 D44 0.02040 0.00508 0.000001000.00000 94 D45 -0.14150 0.08100 0.000001000.00000 95 D46 -0.03196 -0.11097 0.000001000.00000 96 D47 0.13071 0.06658 0.000001000.00000 97 D48 0.24764 -0.07846 0.000001000.00000 RFO step: Lambda0=2.198613705D-06 Lambda=-4.03180588D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.03607670 RMS(Int)= 0.00058791 Iteration 2 RMS(Cart)= 0.00066290 RMS(Int)= 0.00029189 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00029189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60910 0.00321 0.00000 0.00132 0.00107 2.61017 R2 2.08006 0.00014 0.00000 0.00014 0.00014 2.08020 R3 2.07754 0.00080 0.00000 -0.00096 -0.00096 2.07658 R4 2.64068 0.00179 0.00000 0.00140 0.00134 2.64201 R5 2.08154 -0.00007 0.00000 0.00008 0.00008 2.08161 R6 2.60966 0.00225 0.00000 0.00053 0.00071 2.61038 R7 2.08258 -0.00010 0.00000 -0.00034 -0.00034 2.08224 R8 2.07348 -0.00030 0.00000 0.00159 0.00159 2.07507 R9 2.08802 -0.00021 0.00000 -0.00526 -0.00508 2.08294 R10 2.61632 0.00091 0.00000 -0.00256 -0.00252 2.61380 R11 2.07639 -0.00003 0.00000 0.00137 0.00137 2.07776 R12 2.08519 -0.00053 0.00000 -0.00495 -0.00475 2.08044 R13 2.07860 0.00029 0.00000 -0.00016 -0.00016 2.07843 R14 2.08015 0.00077 0.00000 -0.00077 -0.00077 2.07939 R15 5.92327 -0.00412 0.00000 -0.14050 -0.14074 5.78252 R16 3.90745 0.00563 0.00000 0.05862 0.05872 3.96617 R17 4.10100 -0.00051 0.00000 -0.05372 -0.05362 4.04738 A1 2.14041 -0.00183 0.00000 -0.01836 -0.01805 2.12236 A2 2.11227 -0.00080 0.00000 -0.00905 -0.00963 2.10264 A3 1.97190 0.00168 0.00000 0.02084 0.02095 1.99286 A4 2.10549 -0.00151 0.00000 0.00388 0.00338 2.10887 A5 2.09149 0.00055 0.00000 -0.00078 -0.00063 2.09086 A6 2.06802 0.00087 0.00000 -0.00031 -0.00013 2.06790 A7 2.11067 0.00016 0.00000 0.00275 0.00273 2.11341 A8 2.06430 -0.00008 0.00000 0.00113 0.00104 2.06534 A9 2.09173 -0.00004 0.00000 -0.00202 -0.00199 2.08974 A10 2.10125 -0.00075 0.00000 -0.00391 -0.00376 2.09750 A11 2.08447 0.00106 0.00000 0.02184 0.02230 2.10677 A12 2.02122 -0.00043 0.00000 -0.01161 -0.01241 2.00881 A13 2.09754 0.00019 0.00000 -0.00155 -0.00181 2.09573 A14 2.07780 -0.00039 0.00000 0.01127 0.01158 2.08938 A15 2.02166 0.00024 0.00000 -0.00536 -0.00541 2.01625 A16 2.07973 0.00015 0.00000 0.00657 0.00633 2.08606 A17 2.10487 -0.00051 0.00000 -0.00315 -0.00324 2.10163 A18 2.01190 -0.00009 0.00000 -0.00062 -0.00026 2.01165 A19 0.79617 0.00070 0.00000 0.00475 0.00493 0.80110 A20 0.75071 0.00048 0.00000 0.01847 0.01801 0.76872 A21 1.66277 0.00318 0.00000 0.03552 0.03480 1.69757 A22 1.62711 -0.00243 0.00000 -0.04106 -0.04066 1.58645 A23 1.74371 0.00165 0.00000 0.02083 0.02129 1.76500 A24 1.67945 0.00264 0.00000 0.03717 0.03714 1.71658 A25 1.81391 -0.00115 0.00000 -0.02699 -0.02700 1.78691 A26 1.58204 -0.00121 0.00000 -0.02551 -0.02600 1.55604 A27 1.90845 0.00099 0.00000 0.00970 0.00925 1.91770 A28 1.55384 -0.00010 0.00000 0.01760 0.01775 1.57159 A29 1.62797 -0.00098 0.00000 -0.03936 -0.03921 1.58876 A30 1.91069 -0.00108 0.00000 0.00030 -0.00043 1.91026 A31 1.66877 -0.00091 0.00000 -0.03959 -0.03918 1.62960 A32 1.50946 0.00316 0.00000 0.03298 0.03317 1.54263 D1 -0.55154 -0.00166 0.00000 -0.02264 -0.02263 -0.57418 D2 2.79683 -0.00129 0.00000 -0.03824 -0.03796 2.75887 D3 2.97659 0.00102 0.00000 -0.00623 -0.00664 2.96995 D4 0.04178 0.00139 0.00000 -0.02183 -0.02196 0.01982 D5 -0.00013 0.00090 0.00000 0.00425 0.00448 0.00435 D6 -2.94737 0.00067 0.00000 -0.00639 -0.00597 -2.95334 D7 2.93741 0.00050 0.00000 0.01958 0.01955 2.95696 D8 -0.00983 0.00027 0.00000 0.00895 0.00909 -0.00074 D9 -2.97181 0.00028 0.00000 0.01633 0.01668 -2.95513 D10 0.59632 0.00067 0.00000 0.00230 0.00284 0.59916 D11 -0.02759 0.00052 0.00000 0.02749 0.02762 0.00003 D12 -2.74265 0.00091 0.00000 0.01346 0.01379 -2.72887 D13 -1.83246 -0.00253 0.00000 -0.03631 -0.03592 -1.86838 D14 1.71672 -0.00206 0.00000 -0.05107 -0.05061 1.66611 D15 2.78701 -0.00030 0.00000 -0.02099 -0.02073 2.76627 D16 0.10105 0.00086 0.00000 -0.02780 -0.02777 0.07328 D17 0.09732 -0.00046 0.00000 -0.03045 -0.03037 0.06695 D18 -2.58864 0.00069 0.00000 -0.03726 -0.03741 -2.62605 D19 -2.13183 -0.00055 0.00000 0.00583 0.00620 -2.12563 D20 1.44255 -0.00071 0.00000 -0.00395 -0.00367 1.43887 D21 2.75725 -0.00013 0.00000 -0.00686 -0.00677 2.75048 D22 1.14578 -0.00280 0.00000 -0.05178 -0.05206 1.09372 D23 -1.78903 -0.00243 0.00000 -0.06738 -0.06739 -1.85642 D24 -1.08207 0.00179 0.00000 0.05874 0.05916 -1.02290 D25 1.07596 0.00113 0.00000 0.04678 0.04745 1.12342 D26 3.08436 0.00130 0.00000 0.04965 0.04987 3.13424 D27 1.06829 -0.00002 0.00000 0.03864 0.03858 1.10687 D28 -3.05686 -0.00068 0.00000 0.02669 0.02687 -3.02999 D29 -1.04846 -0.00050 0.00000 0.02955 0.02929 -1.01918 D30 3.05806 0.00141 0.00000 0.05402 0.05374 3.11179 D31 -1.06709 0.00074 0.00000 0.04207 0.04203 -1.02507 D32 0.94131 0.00092 0.00000 0.04493 0.04444 0.98575 D33 -1.04908 0.00040 0.00000 0.00721 0.00752 -1.04156 D34 1.89514 0.00063 0.00000 0.01836 0.01846 1.91360 D35 0.81598 0.00028 0.00000 0.01112 0.01134 0.82732 D36 2.94176 0.00065 0.00000 0.01845 0.01872 2.96048 D37 -1.31998 0.00088 0.00000 0.01371 0.01362 -1.30636 D38 2.97082 0.00012 0.00000 0.01270 0.01255 2.98337 D39 -1.18659 0.00048 0.00000 0.02004 0.01993 -1.16666 D40 0.83486 0.00071 0.00000 0.01529 0.01483 0.84968 D41 -1.27329 -0.00083 0.00000 -0.01034 -0.01008 -1.28337 D42 0.85249 -0.00046 0.00000 -0.00300 -0.00270 0.84979 D43 2.87394 -0.00024 0.00000 -0.00775 -0.00780 2.86613 D44 0.15149 -0.00153 0.00000 -0.03995 -0.03983 0.11166 D45 -1.74095 0.00031 0.00000 0.00661 0.00675 -1.73419 D46 1.85628 0.00147 0.00000 -0.00020 -0.00028 1.85600 D47 -1.60374 -0.00215 0.00000 -0.06755 -0.06732 -1.67106 D48 1.98975 -0.00231 0.00000 -0.07701 -0.07696 1.91280 Item Value Threshold Converged? Maximum Force 0.005633 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.122494 0.001800 NO RMS Displacement 0.035927 0.001200 NO Predicted change in Energy=-2.068740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152972 0.077099 0.051885 2 6 0 -0.068764 0.098523 1.430393 3 6 0 1.166511 -0.018371 2.074674 4 6 0 2.337066 -0.153286 1.353749 5 6 0 1.854239 -1.961264 0.311964 6 6 0 0.584621 -1.867677 -0.228832 7 1 0 0.646924 0.490478 -0.581386 8 1 0 -1.130237 0.007136 -0.445707 9 1 0 -0.986028 0.026236 2.036030 10 1 0 1.174701 -0.177789 3.164926 11 1 0 3.272380 -0.418336 1.864354 12 1 0 2.461823 0.353541 0.382920 13 1 0 2.737466 -1.828651 -0.329309 14 1 0 2.015942 -2.554198 1.225370 15 1 0 -0.262969 -2.334379 0.294112 16 1 0 0.449338 -1.729189 -1.312030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381244 0.000000 3 C 2.416987 1.398094 0.000000 4 C 2.819258 2.420186 1.381352 0.000000 5 C 2.872536 3.031756 2.712001 2.141781 0.000000 6 C 2.098809 2.654408 3.010758 2.918007 1.383166 7 H 1.100795 2.170966 2.753825 2.648728 2.875191 8 H 1.098881 2.157505 3.409989 3.909727 3.654553 9 H 2.152533 1.101542 2.153348 3.397159 3.871651 10 H 3.393922 2.152013 1.101876 2.152221 3.432484 11 H 3.906858 3.408623 2.153808 1.098081 2.608001 12 H 2.650125 2.750656 2.162911 1.102246 2.394267 13 H 3.483077 3.832163 3.394723 2.408288 1.099504 14 H 3.606242 3.380083 2.805935 2.425692 1.100922 15 H 2.426107 2.692185 3.252338 3.555303 2.149907 16 H 2.342161 3.336143 3.861477 3.626757 2.159852 6 7 8 9 10 6 C 0.000000 7 H 2.385178 0.000000 8 H 2.550039 1.846708 0.000000 9 H 3.344166 3.119763 2.485997 0.000000 10 H 3.836862 3.841872 4.287611 2.446382 0.000000 11 H 3.702170 3.701433 4.990035 4.284992 2.479840 12 H 2.971858 2.059733 3.702637 3.837653 3.111037 13 H 2.155542 3.132454 4.282848 4.785378 4.168604 14 H 2.152834 3.795870 4.387639 4.040747 3.180705 15 H 1.099859 3.094224 2.604262 3.021522 3.867731 16 H 1.100363 2.345167 2.502079 4.043675 4.793343 11 12 13 14 15 11 H 0.000000 12 H 1.856729 0.000000 13 H 2.662194 2.311971 0.000000 14 H 2.559071 3.059980 1.861194 0.000000 15 H 4.316894 3.828484 3.105966 2.471638 0.000000 16 H 4.447170 3.355700 2.492221 3.094073 1.858314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206392 1.424857 0.549942 2 6 0 -1.138496 0.846073 -0.289121 3 6 0 -1.317330 -0.540320 -0.313611 4 6 0 -0.572809 -1.370078 0.502061 5 6 0 1.375569 -0.846807 -0.217131 6 6 0 1.496933 0.529220 -0.287623 7 1 0 0.029782 0.993435 1.534750 8 1 0 0.044936 2.490229 0.453220 9 1 0 -1.620009 1.451771 -1.073130 10 1 0 -1.934445 -0.973924 -1.116908 11 1 0 -0.595301 -2.457511 0.351176 12 1 0 -0.270178 -1.044196 1.510605 13 1 0 1.832565 -1.398256 0.617115 14 1 0 1.213584 -1.428194 -1.137880 15 1 0 1.367212 1.035875 -1.255178 16 1 0 2.107009 1.073105 0.449124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3599367 3.8939769 2.4867290 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.2156462418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 10.828248 Diff= 0.649D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.879897 Diff=-0.695D+01 RMSDP= 0.906D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.188643 Diff=-0.691D+00 RMSDP= 0.530D-02. It= 4 PL= 0.151D-02 DiagD=F ESCF= 3.022332 Diff=-0.166D+00 RMSDP= 0.108D-02. It= 5 PL= 0.671D-03 DiagD=F ESCF= 3.054709 Diff= 0.324D-01 RMSDP= 0.550D-03. It= 6 PL= 0.307D-03 DiagD=F ESCF= 3.052769 Diff=-0.194D-02 RMSDP= 0.545D-03. It= 7 PL= 0.964D-04 DiagD=F ESCF= 3.051472 Diff=-0.130D-02 RMSDP= 0.595D-04. It= 8 PL= 0.531D-04 DiagD=F ESCF= 3.052027 Diff= 0.555D-03 RMSDP= 0.436D-04. 3-point extrapolation. It= 9 PL= 0.357D-04 DiagD=F ESCF= 3.052018 Diff=-0.965D-05 RMSDP= 0.784D-04. It= 10 PL= 0.123D-03 DiagD=F ESCF= 3.052007 Diff=-0.111D-04 RMSDP= 0.572D-04. It= 11 PL= 0.478D-04 DiagD=F ESCF= 3.052026 Diff= 0.197D-04 RMSDP= 0.422D-04. It= 12 PL= 0.314D-04 DiagD=F ESCF= 3.052017 Diff=-0.890D-05 RMSDP= 0.828D-04. It= 13 PL= 0.489D-05 DiagD=F ESCF= 3.051995 Diff=-0.220D-04 RMSDP= 0.113D-04. It= 14 PL= 0.388D-05 DiagD=F ESCF= 3.052007 Diff= 0.115D-04 RMSDP= 0.845D-05. 3-point extrapolation. It= 15 PL= 0.271D-05 DiagD=F ESCF= 3.052007 Diff=-0.353D-06 RMSDP= 0.237D-04. It= 16 PL= 0.116D-04 DiagD=F ESCF= 3.052006 Diff=-0.131D-06 RMSDP= 0.955D-05. It= 17 PL= 0.302D-05 DiagD=F ESCF= 3.052007 Diff= 0.267D-06 RMSDP= 0.725D-05. It= 18 PL= 0.234D-05 DiagD=F ESCF= 3.052006 Diff=-0.259D-06 RMSDP= 0.221D-04. It= 19 PL= 0.560D-06 DiagD=F ESCF= 3.052005 Diff=-0.138D-05 RMSDP= 0.185D-06. It= 20 PL= 0.226D-06 DiagD=F ESCF= 3.052006 Diff= 0.104D-05 RMSDP= 0.133D-06. It= 21 PL= 0.163D-06 DiagD=F ESCF= 3.052006 Diff=-0.108D-09 RMSDP= 0.150D-06. It= 22 PL= 0.491D-07 DiagD=F ESCF= 3.052006 Diff=-0.659D-10 RMSDP= 0.225D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 45 J= 17 Difference= 7.6970444861D-05 Max difference between analytic and numerical forces: I= 17 Difference= 9.2522741040D-05 Energy= 0.112161352914 NIter= 23. Dipole moment= 0.216343 -0.004778 0.057711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001903879 -0.000595360 -0.000463861 2 6 -0.000013406 0.001332752 0.001042631 3 6 0.000641828 -0.000583870 0.000978035 4 6 -0.001634909 0.000535442 -0.000264011 5 6 0.000071652 -0.000463802 -0.000049148 6 6 0.001706580 -0.000620588 -0.001655512 7 1 0.000190102 0.000110778 0.000268577 8 1 -0.000741103 0.000293945 0.000776943 9 1 -0.000047570 0.000792289 -0.000020538 10 1 0.000093264 0.000268065 0.000006434 11 1 0.000038778 -0.000540747 -0.000388122 12 1 0.000840143 -0.001589851 0.000662554 13 1 0.000119824 -0.000469081 0.000050496 14 1 0.000368888 0.002159955 -0.000141251 15 1 -0.000362790 0.000025701 -0.000391728 16 1 0.000632598 -0.000655629 -0.000411500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159955 RMS 0.000798290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002166758 RMS 0.000515307 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08893 0.00164 0.00985 0.01077 0.01129 Eigenvalues --- 0.01485 0.01725 0.02027 0.02385 0.02550 Eigenvalues --- 0.02802 0.03212 0.03363 0.03464 0.04013 Eigenvalues --- 0.04365 0.04677 0.04819 0.05258 0.05549 Eigenvalues --- 0.05712 0.06319 0.06714 0.08495 0.11452 Eigenvalues --- 0.11588 0.12360 0.15650 0.26641 0.34484 Eigenvalues --- 0.34596 0.34662 0.35405 0.35888 0.36086 Eigenvalues --- 0.36788 0.37063 0.37180 0.46027 0.59725 Eigenvalues --- 0.60608 0.724151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12997 -0.00799 -0.00215 0.13217 0.00314 R6 R7 R8 R9 R10 1 -0.12590 0.00189 0.00022 -0.01287 -0.15269 R11 R12 R13 R14 R15 1 -0.00394 -0.00946 -0.00432 -0.00803 0.08355 R16 R17 A1 A2 A3 1 0.60078 0.51559 0.03382 0.02883 0.00041 A4 A5 A6 A7 A8 1 0.03998 0.00988 -0.04636 0.02785 -0.03903 A9 A10 A11 A12 A13 1 0.01353 0.02661 0.02323 0.00116 0.04067 A14 A15 A16 A17 A18 1 0.03185 -0.01250 0.03669 0.05277 -0.01390 A19 A20 A21 A22 A23 1 0.11667 0.10470 -0.04513 -0.09619 -0.02422 A24 A25 A26 A27 A28 1 -0.02261 -0.01487 -0.09389 -0.00829 -0.05766 A29 A30 A31 A32 D1 1 -0.08190 -0.01154 -0.07849 -0.09325 0.15406 D2 D3 D4 D5 D6 1 0.13787 -0.03201 -0.04820 -0.01460 -0.03046 D7 D8 D9 D10 D11 1 0.00727 -0.00859 -0.00123 -0.14468 0.00942 D12 D13 D14 D15 D16 1 -0.13403 0.08497 -0.05701 0.14963 -0.03783 D17 D18 D19 D20 D21 1 -0.00075 -0.18820 0.05721 -0.09899 0.00346 D22 D23 D24 D25 D26 1 0.01759 0.00140 0.00819 0.00914 -0.00935 D27 D28 D29 D30 D31 1 0.02261 0.02356 0.00507 -0.00114 -0.00020 D32 D33 D34 D35 D36 1 -0.01869 -0.02473 -0.01408 -0.02477 -0.00710 D37 D38 D39 D40 D41 1 -0.02154 -0.00914 0.00852 -0.00592 -0.03146 D42 D43 D44 D45 D46 1 -0.01379 -0.02823 0.00387 0.09171 -0.09575 D47 D48 1 0.06179 -0.08858 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02516 -0.12997 0.00077 -0.08893 2 R2 0.01184 -0.00799 0.00069 0.00164 3 R3 0.01176 -0.00215 -0.00078 0.00985 4 R4 -0.07171 0.13217 -0.00073 0.01077 5 R5 0.00916 0.00314 0.00067 0.01129 6 R6 -0.00633 -0.12590 -0.00182 0.01485 7 R7 0.00921 0.00189 0.00033 0.01725 8 R8 0.01141 0.00022 0.00021 0.02027 9 R9 0.03420 -0.01287 0.00010 0.02385 10 R10 0.05757 -0.15269 -0.00086 0.02550 11 R11 0.00324 -0.00394 0.00117 0.02802 12 R12 0.03396 -0.00946 0.00177 0.03212 13 R13 0.00330 -0.00432 -0.00129 0.03363 14 R14 0.00326 -0.00803 -0.00019 0.03464 15 R15 0.33901 0.08355 -0.00001 0.04013 16 R16 -0.39705 0.60078 0.00007 0.04365 17 R17 -0.35753 0.51559 -0.00040 0.04677 18 A1 0.13243 0.03382 -0.00039 0.04819 19 A2 0.04535 0.02883 -0.00114 0.05258 20 A3 -0.16524 0.00041 -0.00112 0.05549 21 A4 0.01737 0.03998 -0.00051 0.05712 22 A5 -0.01143 0.00988 -0.00077 0.06319 23 A6 -0.01082 -0.04636 -0.00027 0.06714 24 A7 -0.01544 0.02785 0.00154 0.08495 25 A8 0.00663 -0.03903 0.00012 0.11452 26 A9 0.00335 0.01353 -0.00004 0.11588 27 A10 0.02132 0.02661 0.00176 0.12360 28 A11 -0.14862 0.02323 -0.00077 0.15650 29 A12 0.07877 0.00116 -0.00025 0.26641 30 A13 -0.04580 0.04067 -0.00014 0.34484 31 A14 -0.00835 0.03185 0.00021 0.34596 32 A15 0.00776 -0.01250 -0.00007 0.34662 33 A16 -0.04528 0.03669 -0.00009 0.35405 34 A17 -0.02518 0.05277 -0.00012 0.35888 35 A18 0.02441 -0.01390 0.00000 0.36086 36 A19 -0.11217 0.11667 -0.00016 0.36788 37 A20 -0.18553 0.10470 0.00018 0.37063 38 A21 -0.10224 -0.04513 0.00009 0.37180 39 A22 0.00472 -0.09619 -0.00062 0.46027 40 A23 0.07204 -0.02422 0.00022 0.59725 41 A24 -0.04380 -0.02261 0.00074 0.60608 42 A25 0.02194 -0.01487 0.00125 0.72415 43 A26 0.14213 -0.09389 0.000001000.00000 44 A27 -0.05622 -0.00829 0.000001000.00000 45 A28 -0.04201 -0.05766 0.000001000.00000 46 A29 0.21613 -0.08190 0.000001000.00000 47 A30 0.09322 -0.01154 0.000001000.00000 48 A31 0.09695 -0.07849 0.000001000.00000 49 A32 -0.08191 -0.09325 0.000001000.00000 50 D1 0.04499 0.15406 0.000001000.00000 51 D2 0.07596 0.13787 0.000001000.00000 52 D3 0.04500 -0.03201 0.000001000.00000 53 D4 0.07596 -0.04820 0.000001000.00000 54 D5 -0.00570 -0.01460 0.000001000.00000 55 D6 0.02771 -0.03046 0.000001000.00000 56 D7 -0.03639 0.00727 0.000001000.00000 57 D8 -0.00298 -0.00859 0.000001000.00000 58 D9 -0.05652 -0.00123 0.000001000.00000 59 D10 0.06138 -0.14468 0.000001000.00000 60 D11 -0.09009 0.00942 0.000001000.00000 61 D12 0.02781 -0.13403 0.000001000.00000 62 D13 0.02039 0.08497 0.000001000.00000 63 D14 0.14215 -0.05701 0.000001000.00000 64 D15 -0.03615 0.14963 0.000001000.00000 65 D16 0.07418 -0.03783 0.000001000.00000 66 D17 0.08054 -0.00075 0.000001000.00000 67 D18 0.19087 -0.18820 0.000001000.00000 68 D19 -0.03646 0.05721 0.000001000.00000 69 D20 0.08804 -0.09899 0.000001000.00000 70 D21 0.09034 0.00346 0.000001000.00000 71 D22 0.01102 0.01759 0.000001000.00000 72 D23 0.04199 0.00140 0.000001000.00000 73 D24 -0.02383 0.00819 0.000001000.00000 74 D25 -0.00131 0.00914 0.000001000.00000 75 D26 0.01856 -0.00935 0.000001000.00000 76 D27 0.10102 0.02261 0.000001000.00000 77 D28 0.12354 0.02356 0.000001000.00000 78 D29 0.14341 0.00507 0.000001000.00000 79 D30 -0.05946 -0.00114 0.000001000.00000 80 D31 -0.03695 -0.00020 0.000001000.00000 81 D32 -0.01707 -0.01869 0.000001000.00000 82 D33 -0.05151 -0.02473 0.000001000.00000 83 D34 -0.08508 -0.01408 0.000001000.00000 84 D35 0.04591 -0.02477 0.000001000.00000 85 D36 -0.03474 -0.00710 0.000001000.00000 86 D37 -0.02579 -0.02154 0.000001000.00000 87 D38 0.06005 -0.00914 0.000001000.00000 88 D39 -0.02060 0.00852 0.000001000.00000 89 D40 -0.01165 -0.00592 0.000001000.00000 90 D41 0.17652 -0.03146 0.000001000.00000 91 D42 0.09587 -0.01379 0.000001000.00000 92 D43 0.10482 -0.02823 0.000001000.00000 93 D44 0.01358 0.00387 0.000001000.00000 94 D45 -0.14927 0.09171 0.000001000.00000 95 D46 -0.03893 -0.09575 0.000001000.00000 96 D47 0.12670 0.06179 0.000001000.00000 97 D48 0.24338 -0.08858 0.000001000.00000 RFO step: Lambda0=6.672897036D-06 Lambda=-8.94247121D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.03349198 RMS(Int)= 0.00056708 Iteration 2 RMS(Cart)= 0.00068434 RMS(Int)= 0.00023334 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61017 0.00114 0.00000 0.00112 0.00109 2.61126 R2 2.08020 0.00003 0.00000 0.00006 0.00006 2.08026 R3 2.07658 0.00029 0.00000 -0.00009 -0.00009 2.07650 R4 2.64201 0.00066 0.00000 -0.00087 -0.00079 2.64122 R5 2.08161 -0.00002 0.00000 0.00035 0.00035 2.08196 R6 2.61038 0.00045 0.00000 0.00056 0.00067 2.61105 R7 2.08224 -0.00003 0.00000 -0.00003 -0.00003 2.08221 R8 2.07507 -0.00002 0.00000 0.00129 0.00129 2.07636 R9 2.08294 -0.00015 0.00000 -0.00264 -0.00257 2.08038 R10 2.61380 0.00021 0.00000 -0.00049 -0.00057 2.61323 R11 2.07776 0.00001 0.00000 0.00104 0.00104 2.07880 R12 2.08044 -0.00021 0.00000 -0.00226 -0.00221 2.07823 R13 2.07843 0.00008 0.00000 -0.00032 -0.00032 2.07811 R14 2.07939 0.00024 0.00000 -0.00018 -0.00018 2.07920 R15 5.78252 -0.00147 0.00000 -0.04805 -0.04807 5.73446 R16 3.96617 0.00217 0.00000 0.02848 0.02847 3.99464 R17 4.04738 0.00017 0.00000 -0.03235 -0.03243 4.01495 A1 2.12236 -0.00059 0.00000 -0.00647 -0.00626 2.11610 A2 2.10264 -0.00023 0.00000 -0.00625 -0.00642 2.09623 A3 1.99286 0.00051 0.00000 0.00867 0.00864 2.00150 A4 2.10887 -0.00046 0.00000 0.00442 0.00416 2.11303 A5 2.09086 0.00018 0.00000 -0.00179 -0.00169 2.08917 A6 2.06790 0.00026 0.00000 -0.00090 -0.00083 2.06707 A7 2.11341 0.00010 0.00000 0.00187 0.00177 2.11517 A8 2.06534 -0.00004 0.00000 0.00069 0.00069 2.06603 A9 2.08974 -0.00004 0.00000 -0.00151 -0.00145 2.08829 A10 2.09750 -0.00028 0.00000 -0.00308 -0.00302 2.09448 A11 2.10677 0.00037 0.00000 0.00943 0.00958 2.11634 A12 2.00881 -0.00015 0.00000 -0.00556 -0.00574 2.00306 A13 2.09573 0.00005 0.00000 -0.00190 -0.00189 2.09384 A14 2.08938 -0.00007 0.00000 0.00586 0.00607 2.09546 A15 2.01625 0.00004 0.00000 -0.00382 -0.00395 2.01230 A16 2.08606 0.00003 0.00000 0.00619 0.00623 2.09228 A17 2.10163 -0.00012 0.00000 -0.00546 -0.00554 2.09609 A18 2.01165 -0.00003 0.00000 0.00010 0.00025 2.01190 A19 0.80110 0.00033 0.00000 -0.00311 -0.00288 0.79822 A20 0.76872 0.00025 0.00000 -0.00004 -0.00018 0.76854 A21 1.69757 0.00116 0.00000 0.02774 0.02712 1.72468 A22 1.58645 -0.00098 0.00000 -0.02681 -0.02666 1.55978 A23 1.76500 0.00055 0.00000 0.00778 0.00822 1.77321 A24 1.71658 0.00099 0.00000 0.01749 0.01731 1.73390 A25 1.78691 -0.00037 0.00000 -0.01205 -0.01192 1.77500 A26 1.55604 -0.00049 0.00000 -0.00788 -0.00802 1.54802 A27 1.91770 0.00031 0.00000 0.00379 0.00319 1.92089 A28 1.57159 0.00004 0.00000 0.00587 0.00602 1.57761 A29 1.58876 -0.00041 0.00000 -0.01105 -0.01081 1.57796 A30 1.91026 -0.00035 0.00000 0.00574 0.00463 1.91490 A31 1.62960 -0.00040 0.00000 -0.03060 -0.03007 1.59952 A32 1.54263 0.00105 0.00000 0.02249 0.02293 1.56556 D1 -0.57418 -0.00056 0.00000 -0.02183 -0.02190 -0.59608 D2 2.75887 -0.00043 0.00000 -0.03227 -0.03210 2.72677 D3 2.96995 0.00024 0.00000 -0.01183 -0.01217 2.95778 D4 0.01982 0.00036 0.00000 -0.02227 -0.02237 -0.00255 D5 0.00435 0.00036 0.00000 -0.00020 -0.00013 0.00422 D6 -2.95334 0.00026 0.00000 -0.00657 -0.00630 -2.95965 D7 2.95696 0.00023 0.00000 0.01000 0.00984 2.96679 D8 -0.00074 0.00013 0.00000 0.00363 0.00367 0.00293 D9 -2.95513 0.00009 0.00000 0.00598 0.00629 -2.94884 D10 0.59916 0.00030 0.00000 0.00505 0.00534 0.60450 D11 0.00003 0.00019 0.00000 0.01267 0.01277 0.01279 D12 -2.72887 0.00040 0.00000 0.01174 0.01181 -2.71706 D13 -1.86838 -0.00091 0.00000 -0.00455 -0.00418 -1.87256 D14 1.66611 -0.00068 0.00000 -0.00577 -0.00547 1.66064 D15 2.76627 -0.00014 0.00000 -0.04105 -0.04076 2.72552 D16 0.07328 0.00016 0.00000 -0.04321 -0.04321 0.03006 D17 0.06695 -0.00020 0.00000 -0.04046 -0.04037 0.02658 D18 -2.62605 0.00010 0.00000 -0.04261 -0.04283 -2.66888 D19 -2.12563 -0.00012 0.00000 0.01371 0.01427 -2.11136 D20 1.43887 -0.00018 0.00000 0.01394 0.01428 1.45315 D21 2.75048 0.00000 0.00000 0.03852 0.03833 2.78881 D22 1.09372 -0.00111 0.00000 -0.03743 -0.03784 1.05588 D23 -1.85642 -0.00098 0.00000 -0.04786 -0.04804 -1.90446 D24 -1.02290 0.00086 0.00000 0.07230 0.07252 -0.95038 D25 1.12342 0.00061 0.00000 0.06679 0.06709 1.19051 D26 3.13424 0.00064 0.00000 0.06816 0.06820 -3.08075 D27 1.10687 0.00022 0.00000 0.06418 0.06415 1.17102 D28 -3.02999 -0.00003 0.00000 0.05868 0.05871 -2.97128 D29 -1.01918 0.00000 0.00000 0.06004 0.05983 -0.95935 D30 3.11179 0.00059 0.00000 0.06791 0.06786 -3.10353 D31 -1.02507 0.00034 0.00000 0.06240 0.06242 -0.96265 D32 0.98575 0.00037 0.00000 0.06377 0.06353 1.04928 D33 -1.04156 0.00021 0.00000 0.00196 0.00231 -1.03926 D34 1.91360 0.00030 0.00000 0.00865 0.00878 1.92238 D35 0.82732 0.00010 0.00000 0.03939 0.03949 0.86681 D36 2.96048 0.00025 0.00000 0.04070 0.04078 3.00126 D37 -1.30636 0.00029 0.00000 0.03689 0.03681 -1.26955 D38 2.98337 0.00004 0.00000 0.03851 0.03856 3.02193 D39 -1.16666 0.00019 0.00000 0.03983 0.03985 -1.12681 D40 0.84968 0.00023 0.00000 0.03602 0.03588 0.88556 D41 -1.28337 -0.00027 0.00000 0.02988 0.02989 -1.25348 D42 0.84979 -0.00012 0.00000 0.03119 0.03118 0.88097 D43 2.86613 -0.00008 0.00000 0.02738 0.02721 2.89334 D44 0.11166 -0.00057 0.00000 -0.06354 -0.06356 0.04810 D45 -1.73419 0.00015 0.00000 -0.03207 -0.03198 -1.76617 D46 1.85600 0.00045 0.00000 -0.03422 -0.03444 1.82156 D47 -1.67106 -0.00086 0.00000 -0.07252 -0.07233 -1.74339 D48 1.91280 -0.00092 0.00000 -0.07193 -0.07195 1.84085 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.140853 0.001800 NO RMS Displacement 0.033385 0.001200 NO Predicted change in Energy=-4.804660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180167 0.068564 0.069368 2 6 0 -0.071863 0.108218 1.446367 3 6 0 1.170489 -0.009363 2.075837 4 6 0 2.331910 -0.164115 1.343535 5 6 0 1.857770 -1.965259 0.321248 6 6 0 0.608012 -1.864663 -0.262102 7 1 0 0.606233 0.486837 -0.577500 8 1 0 -1.168715 -0.011816 -0.403653 9 1 0 -0.980939 0.061322 2.067000 10 1 0 1.192766 -0.147320 3.168800 11 1 0 3.268663 -0.435214 1.849776 12 1 0 2.460955 0.326798 0.366650 13 1 0 2.762316 -1.861776 -0.296176 14 1 0 1.986917 -2.536772 1.251922 15 1 0 -0.260945 -2.336063 0.219576 16 1 0 0.516637 -1.709505 -1.347534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381820 0.000000 3 C 2.419971 1.397675 0.000000 4 C 2.826336 2.421335 1.381707 0.000000 5 C 2.890168 3.047735 2.715966 2.124618 0.000000 6 C 2.113874 2.696915 3.037182 2.905470 1.382864 7 H 1.100826 2.167764 2.757679 2.663095 2.896009 8 H 1.098834 2.154081 3.408775 3.915384 3.674375 9 H 2.152167 1.101728 2.152607 3.398411 3.900379 10 H 3.396767 2.152060 1.101861 2.151633 3.443209 11 H 3.913832 3.408398 2.152856 1.098764 2.582259 12 H 2.670316 2.762016 2.167862 1.100888 2.370532 13 H 3.538084 3.866510 3.404672 2.399157 1.100056 14 H 3.589215 3.357434 2.780862 2.399357 1.099755 15 H 2.410667 2.741401 3.302763 3.564202 2.153320 16 H 2.377957 3.384721 3.877818 3.595177 2.156126 6 7 8 9 10 6 C 0.000000 7 H 2.372558 0.000000 8 H 2.570959 1.851842 0.000000 9 H 3.414513 3.113448 2.478858 0.000000 10 H 3.881017 3.844599 4.284551 2.445913 0.000000 11 H 3.685434 3.718922 4.994751 4.284024 2.476299 12 H 2.937895 2.087348 3.725927 3.848156 3.112095 13 H 2.154576 3.200597 4.345906 4.826476 4.172398 14 H 2.155314 3.794112 4.367418 4.027732 3.164582 15 H 1.099690 3.058773 2.571883 3.111081 3.949911 16 H 1.100267 2.329142 2.571667 4.127664 4.826474 11 12 13 14 15 11 H 0.000000 12 H 1.852760 0.000000 13 H 2.626134 2.306515 0.000000 14 H 2.533150 3.034543 1.858351 0.000000 15 H 4.327692 3.810669 3.103394 2.481714 0.000000 16 H 4.406842 3.296260 2.484273 3.098913 1.858237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350485 -1.414233 0.524626 2 6 0 1.236040 -0.727253 -0.283630 3 6 0 1.267585 0.670024 -0.294559 4 6 0 0.418859 1.411208 0.505079 5 6 0 -1.447345 0.717001 -0.236108 6 6 0 -1.460125 -0.665419 -0.268740 7 1 0 0.062688 -1.027397 1.514247 8 1 0 0.215667 -2.497448 0.398510 9 1 0 1.807519 -1.270912 -1.052819 10 1 0 1.860853 1.174326 -1.074181 11 1 0 0.329099 2.495816 0.353912 12 1 0 0.123967 1.059033 1.505562 13 1 0 -1.974236 1.252578 0.567426 14 1 0 -1.300387 1.288612 -1.164076 15 1 0 -1.298065 -1.192466 -1.220199 16 1 0 -2.020103 -1.230114 0.491609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3741266 3.8649094 2.4601245 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0461119317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.731D+00 DiagD=T ESCF= 100.648319 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.466D-01 DiagD=T ESCF= 19.761350 Diff=-0.809D+02 RMSDP= 0.454D-01. It= 3 PL= 0.262D-01 DiagD=F ESCF= 5.946994 Diff=-0.138D+02 RMSDP= 0.415D-01. It= 4 PL= 0.629D-02 DiagD=F ESCF= -0.762257 Diff=-0.671D+01 RMSDP= 0.696D-02. It= 5 PL= 0.498D-02 DiagD=F ESCF= 3.108536 Diff= 0.387D+01 RMSDP= 0.321D-02. It= 6 PL= 0.173D-02 DiagD=F ESCF= 3.050189 Diff=-0.583D-01 RMSDP= 0.166D-02. It= 7 PL= 0.513D-03 DiagD=F ESCF= 3.038085 Diff=-0.121D-01 RMSDP= 0.533D-03. It= 8 PL= 0.201D-03 DiagD=F ESCF= 3.040072 Diff= 0.199D-02 RMSDP= 0.363D-03. It= 9 PL= 0.122D-03 DiagD=F ESCF= 3.039458 Diff=-0.615D-03 RMSDP= 0.657D-03. It= 10 PL= 0.736D-04 DiagD=F ESCF= 3.038094 Diff=-0.136D-02 RMSDP= 0.125D-03. It= 11 PL= 0.304D-04 DiagD=F ESCF= 3.038761 Diff= 0.667D-03 RMSDP= 0.685D-04. It= 12 PL= 0.176D-04 DiagD=F ESCF= 3.038738 Diff=-0.226D-04 RMSDP= 0.105D-03. It= 13 PL= 0.153D-04 DiagD=F ESCF= 3.038701 Diff=-0.371D-04 RMSDP= 0.268D-04. 4-point extrapolation. It= 14 PL= 0.668D-05 DiagD=F ESCF= 3.038714 Diff= 0.132D-04 RMSDP= 0.169D-04. It= 15 PL= 0.723D-05 DiagD=F ESCF= 3.038714 Diff=-0.340D-06 RMSDP= 0.652D-04. It= 16 PL= 0.293D-05 DiagD=F ESCF= 3.038700 Diff=-0.137D-04 RMSDP= 0.405D-05. It= 17 PL= 0.758D-05 DiagD=F ESCF= 3.038712 Diff= 0.114D-04 RMSDP= 0.632D-05. It= 18 PL= 0.240D-05 DiagD=F ESCF= 3.038712 Diff=-0.176D-06 RMSDP= 0.763D-05. It= 19 PL= 0.106D-05 DiagD=F ESCF= 3.038711 Diff=-0.204D-06 RMSDP= 0.262D-05. It= 20 PL= 0.640D-06 DiagD=F ESCF= 3.038711 Diff= 0.413D-07 RMSDP= 0.170D-05. 3-point extrapolation. It= 21 PL= 0.449D-06 DiagD=F ESCF= 3.038711 Diff=-0.136D-07 RMSDP= 0.391D-05. It= 22 PL= 0.183D-05 DiagD=F ESCF= 3.038711 Diff=-0.945D-08 RMSDP= 0.181D-05. It= 23 PL= 0.750D-06 DiagD=F ESCF= 3.038711 Diff= 0.185D-07 RMSDP= 0.158D-05. It= 24 PL= 0.427D-06 DiagD=F ESCF= 3.038711 Diff=-0.115D-07 RMSDP= 0.334D-05. It= 25 PL= 0.369D-06 DiagD=F ESCF= 3.038711 Diff=-0.335D-07 RMSDP= 0.454D-06. It= 26 PL= 0.179D-06 DiagD=F ESCF= 3.038711 Diff= 0.199D-07 RMSDP= 0.207D-06. It= 27 PL= 0.613D-07 DiagD=F ESCF= 3.038711 Diff=-0.216D-09 RMSDP= 0.245D-06. It= 28 PL= 0.402D-07 DiagD=F ESCF= 3.038711 Diff=-0.227D-09 RMSDP= 0.879D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 45 J= 17 Difference= 6.4359302255D-05 Max difference between analytic and numerical forces: I= 17 Difference= 9.2437980047D-05 Energy= 0.111672776561 NIter= 29. Dipole moment= -0.214874 -0.001628 0.050982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387305 -0.000073850 0.000021647 2 6 0.000126922 0.000273571 0.000197078 3 6 0.000124923 -0.000100930 0.000109954 4 6 -0.000197052 0.000061813 -0.000040090 5 6 0.000077218 -0.000193910 0.000103271 6 6 0.000326129 -0.000081172 -0.000358684 7 1 -0.000046479 -0.000004192 -0.000041951 8 1 -0.000123603 0.000001047 0.000140139 9 1 -0.000000049 0.000132979 -0.000009445 10 1 0.000016505 0.000045135 -0.000006796 11 1 0.000031695 -0.000028369 -0.000048050 12 1 0.000028974 -0.000122923 0.000129536 13 1 0.000034136 -0.000150407 0.000008199 14 1 -0.000066058 0.000288268 0.000000167 15 1 -0.000080501 -0.000032366 -0.000148299 16 1 0.000134545 -0.000014694 -0.000056677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387305 RMS 0.000138586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000380877 RMS 0.000089876 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08955 0.00154 0.00947 0.01047 0.01117 Eigenvalues --- 0.01549 0.01732 0.02031 0.02381 0.02529 Eigenvalues --- 0.02804 0.03156 0.03311 0.03460 0.04088 Eigenvalues --- 0.04357 0.04657 0.04842 0.05211 0.05420 Eigenvalues --- 0.05699 0.06291 0.06696 0.08483 0.11427 Eigenvalues --- 0.11610 0.11772 0.15558 0.26797 0.34570 Eigenvalues --- 0.34603 0.34666 0.35387 0.35838 0.36068 Eigenvalues --- 0.36807 0.37030 0.37202 0.46101 0.59975 Eigenvalues --- 0.60427 0.722671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12867 -0.00816 -0.00151 0.13244 0.00276 R6 R7 R8 R9 R10 1 -0.12639 0.00197 -0.00028 -0.01215 -0.15245 R11 R12 R13 R14 R15 1 -0.00446 -0.00881 -0.00452 -0.00665 0.07574 R16 R17 A1 A2 A3 1 0.59325 0.52544 0.03344 0.02927 0.00093 A4 A5 A6 A7 A8 1 0.03653 0.01091 -0.04468 0.02868 -0.04011 A9 A10 A11 A12 A13 1 0.01354 0.02516 0.02480 0.00111 0.04068 A14 A15 A16 A17 A18 1 0.03247 -0.01245 0.03672 0.05137 -0.01426 A19 A20 A21 A22 A23 1 0.12197 0.10700 -0.03375 -0.10717 -0.02271 A24 A25 A26 A27 A28 1 -0.01622 -0.01647 -0.10000 -0.00801 -0.05690 A29 A30 A31 A32 D1 1 -0.08499 -0.01397 -0.08407 -0.08223 0.15461 D2 D3 D4 D5 D6 1 0.14146 -0.02614 -0.03929 -0.00873 -0.02354 D7 D8 D9 D10 D11 1 0.00977 -0.00504 0.00207 -0.14301 0.01173 D12 D13 D14 D15 D16 1 -0.13335 0.08241 -0.06056 0.15738 -0.02686 D17 D18 D19 D20 D21 1 0.00463 -0.17961 0.05888 -0.09936 0.00434 D22 D23 D24 D25 D26 1 0.01324 0.00008 0.01351 0.01268 -0.00465 D27 D28 D29 D30 D31 1 0.02591 0.02508 0.00775 0.00122 0.00039 D32 D33 D34 D35 D36 1 -0.01694 -0.01930 -0.00964 -0.02334 -0.00569 D37 D38 D39 D40 D41 1 -0.01970 -0.00760 0.01005 -0.00396 -0.02943 D42 D43 D44 D45 D46 1 -0.01178 -0.02580 0.00402 0.10082 -0.08343 D47 D48 1 0.06059 -0.09216 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02682 -0.12867 0.00020 -0.08955 2 R2 0.01190 -0.00816 0.00032 0.00154 3 R3 0.01179 -0.00151 -0.00022 0.00947 4 R4 -0.07103 0.13244 -0.00011 0.01047 5 R5 0.00926 0.00276 0.00010 0.01117 6 R6 -0.00706 -0.12639 -0.00025 0.01549 7 R7 0.00928 0.00197 0.00006 0.01732 8 R8 0.01155 -0.00028 -0.00005 0.02031 9 R9 0.03410 -0.01215 -0.00001 0.02381 10 R10 0.05575 -0.15245 -0.00017 0.02529 11 R11 0.00331 -0.00446 0.00017 0.02804 12 R12 0.03278 -0.00881 0.00031 0.03156 13 R13 0.00325 -0.00452 0.00011 0.03311 14 R14 0.00323 -0.00665 -0.00004 0.03460 15 R15 0.34041 0.07574 0.00003 0.04088 16 R16 -0.39697 0.59325 0.00004 0.04357 17 R17 -0.36313 0.52544 -0.00014 0.04657 18 A1 0.13025 0.03344 -0.00003 0.04842 19 A2 0.04382 0.02927 -0.00026 0.05211 20 A3 -0.16274 0.00093 0.00013 0.05420 21 A4 0.01910 0.03653 -0.00008 0.05699 22 A5 -0.01209 0.01091 -0.00012 0.06291 23 A6 -0.01139 -0.04468 -0.00006 0.06696 24 A7 -0.01648 0.02868 0.00021 0.08483 25 A8 0.00771 -0.04011 0.00008 0.11427 26 A9 0.00370 0.01354 -0.00003 0.11610 27 A10 0.02229 0.02516 0.00022 0.11772 28 A11 -0.14888 0.02480 -0.00009 0.15558 29 A12 0.07880 0.00111 -0.00009 0.26797 30 A13 -0.04420 0.04068 0.00004 0.34570 31 A14 -0.00849 0.03247 -0.00003 0.34603 32 A15 0.00649 -0.01245 -0.00001 0.34666 33 A16 -0.04262 0.03672 -0.00001 0.35387 34 A17 -0.02657 0.05137 -0.00002 0.35838 35 A18 0.02330 -0.01426 -0.00001 0.36068 36 A19 -0.11309 0.12197 -0.00001 0.36807 37 A20 -0.18639 0.10700 0.00001 0.37030 38 A21 -0.10133 -0.03375 0.00002 0.37202 39 A22 0.00411 -0.10717 -0.00016 0.46101 40 A23 0.07292 -0.02271 -0.00005 0.59975 41 A24 -0.04296 -0.01622 0.00014 0.60427 42 A25 0.01945 -0.01647 0.00020 0.72267 43 A26 0.14435 -0.10000 0.000001000.00000 44 A27 -0.05722 -0.00801 0.000001000.00000 45 A28 -0.04317 -0.05690 0.000001000.00000 46 A29 0.21817 -0.08499 0.000001000.00000 47 A30 0.09654 -0.01397 0.000001000.00000 48 A31 0.09274 -0.08407 0.000001000.00000 49 A32 -0.08088 -0.08223 0.000001000.00000 50 D1 0.03989 0.15461 0.000001000.00000 51 D2 0.06941 0.14146 0.000001000.00000 52 D3 0.04527 -0.02614 0.000001000.00000 53 D4 0.07479 -0.03929 0.000001000.00000 54 D5 -0.00655 -0.00873 0.000001000.00000 55 D6 0.02560 -0.02354 0.000001000.00000 56 D7 -0.03583 0.00977 0.000001000.00000 57 D8 -0.00368 -0.00504 0.000001000.00000 58 D9 -0.05683 0.00207 0.000001000.00000 59 D10 0.06014 -0.14301 0.000001000.00000 60 D11 -0.08902 0.01173 0.000001000.00000 61 D12 0.02796 -0.13335 0.000001000.00000 62 D13 0.01806 0.08241 0.000001000.00000 63 D14 0.13836 -0.06056 0.000001000.00000 64 D15 -0.04103 0.15738 0.000001000.00000 65 D16 0.06989 -0.02686 0.000001000.00000 66 D17 0.07598 0.00463 0.000001000.00000 67 D18 0.18690 -0.17961 0.000001000.00000 68 D19 -0.03514 0.05888 0.000001000.00000 69 D20 0.08882 -0.09936 0.000001000.00000 70 D21 0.09431 0.00434 0.000001000.00000 71 D22 0.00852 0.01324 0.000001000.00000 72 D23 0.03804 0.00008 0.000001000.00000 73 D24 -0.01765 0.01351 0.000001000.00000 74 D25 0.00237 0.01268 0.000001000.00000 75 D26 0.02403 -0.00465 0.000001000.00000 76 D27 0.10697 0.02591 0.000001000.00000 77 D28 0.12699 0.02508 0.000001000.00000 78 D29 0.14865 0.00775 0.000001000.00000 79 D30 -0.05269 0.00122 0.000001000.00000 80 D31 -0.03267 0.00039 0.000001000.00000 81 D32 -0.01101 -0.01694 0.000001000.00000 82 D33 -0.05357 -0.01930 0.000001000.00000 83 D34 -0.08575 -0.00964 0.000001000.00000 84 D35 0.04791 -0.02334 0.000001000.00000 85 D36 -0.03281 -0.00569 0.000001000.00000 86 D37 -0.02442 -0.01970 0.000001000.00000 87 D38 0.06302 -0.00760 0.000001000.00000 88 D39 -0.01770 0.01005 0.000001000.00000 89 D40 -0.00931 -0.00396 0.000001000.00000 90 D41 0.17654 -0.02943 0.000001000.00000 91 D42 0.09581 -0.01178 0.000001000.00000 92 D43 0.10420 -0.02580 0.000001000.00000 93 D44 0.00480 0.00402 0.000001000.00000 94 D45 -0.15616 0.10082 0.000001000.00000 95 D46 -0.04524 -0.08343 0.000001000.00000 96 D47 0.11992 0.06059 0.000001000.00000 97 D48 0.23693 -0.09216 0.000001000.00000 RFO step: Lambda0=4.655998167D-07 Lambda=-8.36675064D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02004751 RMS(Int)= 0.00024052 Iteration 2 RMS(Cart)= 0.00027446 RMS(Int)= 0.00009718 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 0.00021 0.00000 0.00011 0.00013 2.61139 R2 2.08026 -0.00001 0.00000 -0.00013 -0.00013 2.08013 R3 2.07650 0.00005 0.00000 0.00007 0.00007 2.07657 R4 2.64122 0.00007 0.00000 -0.00041 -0.00034 2.64088 R5 2.08196 -0.00001 0.00000 0.00018 0.00018 2.08215 R6 2.61105 0.00001 0.00000 0.00029 0.00033 2.61138 R7 2.08221 -0.00001 0.00000 -0.00005 -0.00005 2.08216 R8 2.07636 0.00001 0.00000 0.00021 0.00021 2.07657 R9 2.08038 -0.00005 0.00000 -0.00027 -0.00017 2.08021 R10 2.61323 0.00009 0.00000 0.00014 0.00008 2.61331 R11 2.07880 0.00001 0.00000 0.00027 0.00027 2.07908 R12 2.07823 -0.00005 0.00000 -0.00025 -0.00016 2.07807 R13 2.07811 0.00001 0.00000 -0.00012 -0.00012 2.07799 R14 2.07920 0.00004 0.00000 -0.00010 -0.00010 2.07910 R15 5.73446 -0.00014 0.00000 0.01351 0.01345 5.74791 R16 3.99464 0.00038 0.00000 0.00950 0.00951 4.00415 R17 4.01495 0.00011 0.00000 -0.00979 -0.00986 4.00509 A1 2.11610 -0.00009 0.00000 -0.00007 -0.00006 2.11603 A2 2.09623 -0.00001 0.00000 -0.00176 -0.00174 2.09449 A3 2.00150 0.00005 0.00000 0.00115 0.00113 2.00264 A4 2.11303 -0.00005 0.00000 0.00195 0.00189 2.11492 A5 2.08917 0.00002 0.00000 -0.00094 -0.00091 2.08826 A6 2.06707 0.00002 0.00000 -0.00068 -0.00066 2.06641 A7 2.11517 0.00004 0.00000 -0.00007 -0.00011 2.11506 A8 2.06603 -0.00002 0.00000 0.00031 0.00031 2.06634 A9 2.08829 -0.00002 0.00000 -0.00012 -0.00009 2.08819 A10 2.09448 -0.00005 0.00000 -0.00014 -0.00011 2.09437 A11 2.11634 0.00004 0.00000 -0.00013 -0.00006 2.11628 A12 2.00306 -0.00001 0.00000 -0.00044 -0.00053 2.00254 A13 2.09384 0.00001 0.00000 0.00032 0.00036 2.09420 A14 2.09546 -0.00002 0.00000 -0.00082 -0.00074 2.09472 A15 2.01230 0.00001 0.00000 -0.00035 -0.00045 2.01185 A16 2.09228 -0.00002 0.00000 0.00216 0.00218 2.09447 A17 2.09609 0.00002 0.00000 -0.00184 -0.00182 2.09427 A18 2.01190 -0.00001 0.00000 0.00007 0.00008 2.01197 A19 0.79822 0.00007 0.00000 -0.00455 -0.00437 0.79385 A20 0.76854 0.00003 0.00000 -0.00880 -0.00872 0.75982 A21 1.72468 0.00019 0.00000 0.00894 0.00876 1.73345 A22 1.55978 -0.00018 0.00000 -0.00819 -0.00817 1.55161 A23 1.77321 0.00007 0.00000 0.00047 0.00058 1.77380 A24 1.73390 0.00017 0.00000 0.00022 0.00008 1.73397 A25 1.77500 -0.00004 0.00000 -0.00130 -0.00124 1.77376 A26 1.54802 -0.00007 0.00000 0.00291 0.00298 1.55100 A27 1.92089 0.00003 0.00000 -0.00149 -0.00178 1.91911 A28 1.57761 0.00001 0.00000 -0.00352 -0.00348 1.57412 A29 1.57796 -0.00003 0.00000 0.00713 0.00730 1.58525 A30 1.91490 -0.00004 0.00000 0.00410 0.00365 1.91854 A31 1.59952 -0.00006 0.00000 -0.01306 -0.01285 1.58667 A32 1.56556 0.00014 0.00000 0.00776 0.00793 1.57348 D1 -0.59608 -0.00010 0.00000 -0.00791 -0.00793 -0.60401 D2 2.72677 -0.00006 0.00000 -0.00995 -0.00990 2.71687 D3 2.95778 0.00001 0.00000 -0.00621 -0.00630 2.95149 D4 -0.00255 0.00004 0.00000 -0.00825 -0.00827 -0.01082 D5 0.00422 0.00006 0.00000 -0.00390 -0.00388 0.00034 D6 -2.95965 0.00005 0.00000 -0.00464 -0.00455 -2.96420 D7 2.96679 0.00003 0.00000 -0.00191 -0.00197 2.96483 D8 0.00293 0.00002 0.00000 -0.00266 -0.00264 0.00029 D9 -2.94884 0.00000 0.00000 -0.00212 -0.00201 -2.95085 D10 0.60450 0.00007 0.00000 -0.00003 0.00008 0.60457 D11 0.01279 0.00001 0.00000 -0.00133 -0.00129 0.01151 D12 -2.71706 0.00008 0.00000 0.00076 0.00080 -2.71626 D13 -1.87256 -0.00014 0.00000 0.01417 0.01431 -1.85825 D14 1.66064 -0.00006 0.00000 0.01610 0.01621 1.67685 D15 2.72552 -0.00004 0.00000 -0.02727 -0.02715 2.69837 D16 0.03006 -0.00001 0.00000 -0.02829 -0.02828 0.00178 D17 0.02658 -0.00004 0.00000 -0.02499 -0.02492 0.00165 D18 -2.66888 -0.00001 0.00000 -0.02601 -0.02606 -2.69494 D19 -2.11136 0.00001 0.00000 0.01356 0.01384 -2.09752 D20 1.45315 0.00001 0.00000 0.01557 0.01576 1.46891 D21 2.78881 0.00005 0.00000 0.04509 0.04517 2.83398 D22 1.05588 -0.00021 0.00000 -0.01209 -0.01221 1.04366 D23 -1.90446 -0.00017 0.00000 -0.01413 -0.01418 -1.91864 D24 -0.95038 0.00022 0.00000 0.04290 0.04295 -0.90743 D25 1.19051 0.00016 0.00000 0.04054 0.04059 1.23110 D26 -3.08075 0.00016 0.00000 0.04074 0.04074 -3.04000 D27 1.17102 0.00012 0.00000 0.04212 0.04213 1.21315 D28 -2.97128 0.00006 0.00000 0.03977 0.03978 -2.93150 D29 -0.95935 0.00005 0.00000 0.03997 0.03993 -0.91942 D30 -3.10353 0.00014 0.00000 0.04153 0.04155 -3.06199 D31 -0.96265 0.00008 0.00000 0.03917 0.03919 -0.92346 D32 1.04928 0.00008 0.00000 0.03937 0.03934 1.08862 D33 -1.03926 0.00004 0.00000 -0.00360 -0.00350 -1.04275 D34 1.92238 0.00006 0.00000 -0.00281 -0.00278 1.91960 D35 0.86681 0.00003 0.00000 0.03553 0.03554 0.90235 D36 3.00126 0.00005 0.00000 0.03398 0.03400 3.03526 D37 -1.26955 0.00006 0.00000 0.03367 0.03358 -1.23597 D38 3.02193 0.00002 0.00000 0.03503 0.03504 3.05697 D39 -1.12681 0.00005 0.00000 0.03348 0.03350 -1.09331 D40 0.88556 0.00005 0.00000 0.03317 0.03308 0.91864 D41 -1.25348 -0.00001 0.00000 0.03512 0.03506 -1.21842 D42 0.88097 0.00001 0.00000 0.03358 0.03352 0.91449 D43 2.89334 0.00002 0.00000 0.03326 0.03310 2.92645 D44 0.04810 -0.00013 0.00000 -0.04514 -0.04517 0.00293 D45 -1.76617 -0.00001 0.00000 -0.03255 -0.03255 -1.79872 D46 1.82156 0.00003 0.00000 -0.03357 -0.03368 1.78787 D47 -1.74339 -0.00016 0.00000 -0.03986 -0.03977 -1.78316 D48 1.84085 -0.00016 0.00000 -0.03757 -0.03755 1.80330 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.084576 0.001800 NO RMS Displacement 0.020052 0.001200 NO Predicted change in Energy=-4.327123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191767 0.065347 0.078075 2 6 0 -0.070719 0.108244 1.453985 3 6 0 1.176330 -0.005524 2.074401 4 6 0 2.332120 -0.164500 1.333811 5 6 0 1.854478 -1.971033 0.333733 6 6 0 0.619185 -1.859599 -0.277870 7 1 0 0.584336 0.490160 -0.576806 8 1 0 -1.184919 -0.023805 -0.383682 9 1 0 -0.974675 0.062945 2.082341 10 1 0 1.207461 -0.136416 3.167990 11 1 0 3.273302 -0.430731 1.834633 12 1 0 2.453375 0.320733 0.353196 13 1 0 2.773920 -1.887175 -0.264630 14 1 0 1.954870 -2.535655 1.272027 15 1 0 -0.263357 -2.334324 0.174820 16 1 0 0.556100 -1.688794 -1.362910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381890 0.000000 3 C 2.421163 1.397494 0.000000 4 C 2.828376 2.421254 1.381883 0.000000 5 C 2.898159 3.047087 2.711649 2.119402 0.000000 6 C 2.118905 2.710663 3.046504 2.899142 1.382904 7 H 1.100759 2.167733 2.761351 2.670915 2.915444 8 H 1.098871 2.153113 3.408519 3.916522 3.680260 9 H 2.151751 1.101826 2.152109 3.398077 3.898564 10 H 3.397958 2.152073 1.101834 2.151710 3.437654 11 H 3.916414 3.408499 2.153041 1.098875 2.576489 12 H 2.671645 2.761872 2.167910 1.100800 2.368807 13 H 3.567224 3.876507 3.400584 2.391195 1.100201 14 H 3.577539 3.335614 2.766133 2.401773 1.099669 15 H 2.402688 2.763966 3.332330 3.576018 2.154637 16 H 2.390138 3.399580 3.877266 3.570718 2.155003 6 7 8 9 10 6 C 0.000000 7 H 2.368955 0.000000 8 H 2.576068 1.852491 0.000000 9 H 3.436155 3.111927 2.476488 0.000000 10 H 3.897355 3.847645 4.283752 2.445424 0.000000 11 H 3.680852 3.727414 4.996223 4.283735 2.476320 12 H 2.918277 2.094496 3.728120 3.848107 3.111969 13 H 2.154952 3.247068 4.377068 4.833550 4.159546 14 H 2.154828 3.801592 4.348452 3.998946 3.147958 15 H 1.099625 3.043228 2.549451 3.145077 3.994142 16 H 1.100212 2.316592 2.600428 4.157117 4.833550 11 12 13 14 15 11 H 0.000000 12 H 1.852467 0.000000 13 H 2.603367 2.315020 0.000000 14 H 2.546663 3.041662 1.858139 0.000000 15 H 4.345873 3.802865 3.101308 2.482928 0.000000 16 H 4.380661 3.253132 2.482800 3.101068 1.858181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381886 -1.414223 0.512958 2 6 0 1.254227 -0.700271 -0.286362 3 6 0 1.255840 0.697222 -0.287062 4 6 0 0.385499 1.414150 0.511762 5 6 0 -1.455567 0.692752 -0.251078 6 6 0 -1.456213 -0.690150 -0.253118 7 1 0 0.087899 -1.046149 1.507828 8 1 0 0.269130 -2.498139 0.371780 9 1 0 1.841512 -1.225331 -1.056705 10 1 0 1.844135 1.220091 -1.058135 11 1 0 0.274943 2.498080 0.368939 12 1 0 0.091201 1.048344 1.507420 13 1 0 -1.999388 1.241763 0.532050 14 1 0 -1.300974 1.244208 -1.189837 15 1 0 -1.300567 -1.238717 -1.193342 16 1 0 -2.001925 -1.241031 0.527392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764322 3.8586059 2.4543698 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0046381903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.800700 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.429958 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071365 Diff=-0.359D+00 RMSDP= 0.245D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025812 Diff=-0.456D-01 RMSDP= 0.253D-03. It= 5 PL= 0.555D-03 DiagD=F ESCF= 3.037712 Diff= 0.119D-01 RMSDP= 0.135D-03. It= 6 PL= 0.243D-03 DiagD=F ESCF= 3.037602 Diff=-0.110D-03 RMSDP= 0.152D-03. It= 7 PL= 0.613D-04 DiagD=F ESCF= 3.037509 Diff=-0.931D-04 RMSDP= 0.415D-04. It= 8 PL= 0.347D-04 DiagD=F ESCF= 3.037534 Diff= 0.256D-04 RMSDP= 0.313D-04. 3-point extrapolation. It= 9 PL= 0.208D-04 DiagD=F ESCF= 3.037529 Diff=-0.486D-05 RMSDP= 0.600D-04. It= 10 PL= 0.681D-04 DiagD=F ESCF= 3.037525 Diff=-0.477D-05 RMSDP= 0.398D-04. It= 11 PL= 0.257D-04 DiagD=F ESCF= 3.037533 Diff= 0.867D-05 RMSDP= 0.300D-04. It= 12 PL= 0.162D-04 DiagD=F ESCF= 3.037529 Diff=-0.444D-05 RMSDP= 0.631D-04. 3-point extrapolation. It= 13 PL= 0.259D-05 DiagD=F ESCF= 3.037516 Diff=-0.125D-04 RMSDP= 0.730D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037524 Diff= 0.779D-05 RMSDP= 0.534D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037523 Diff=-0.106D-05 RMSDP= 0.114D-04. It= 16 PL= 0.679D-06 DiagD=F ESCF= 3.037523 Diff=-0.406D-06 RMSDP= 0.127D-05. 4-point extrapolation. It= 17 PL= 0.442D-06 DiagD=F ESCF= 3.037523 Diff= 0.227D-06 RMSDP= 0.968D-06. It= 18 PL= 0.410D-06 DiagD=F ESCF= 3.037523 Diff= 0.141D-07 RMSDP= 0.668D-06. It= 19 PL= 0.202D-06 DiagD=F ESCF= 3.037523 Diff=-0.220D-07 RMSDP= 0.506D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.037523 Diff=-0.127D-08 RMSDP= 0.383D-06. 3-point extrapolation. It= 21 PL= 0.113D-06 DiagD=F ESCF= 3.037523 Diff=-0.717D-09 RMSDP= 0.102D-05. It= 22 PL= 0.461D-06 DiagD=F ESCF= 3.037523 Diff=-0.311D-09 RMSDP= 0.441D-06. It= 23 PL= 0.138D-06 DiagD=F ESCF= 3.037523 Diff= 0.605D-09 RMSDP= 0.333D-06. It= 24 PL= 0.996D-07 DiagD=F ESCF= 3.037523 Diff=-0.549D-09 RMSDP= 0.869D-06. It= 25 PL= 0.310D-07 DiagD=F ESCF= 3.037523 Diff=-0.221D-08 RMSDP= 0.420D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 42 J= 14 Difference= 6.4674642516D-05 Max difference between analytic and numerical forces: I= 17 Difference= 9.1340027855D-05 Energy= 0.111629094663 NIter= 26. Dipole moment= -0.214674 -0.000055 0.049817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010969 -0.000016236 0.000007064 2 6 0.000042312 0.000012597 0.000023706 3 6 -0.000023189 0.000006055 -0.000023550 4 6 -0.000003677 -0.000003503 -0.000024754 5 6 0.000062880 -0.000026762 0.000054835 6 6 -0.000022711 0.000016967 -0.000032887 7 1 -0.000006320 0.000000363 -0.000005331 8 1 -0.000004806 0.000002322 0.000008242 9 1 0.000003193 0.000004034 -0.000002261 10 1 0.000000944 0.000002239 -0.000003871 11 1 -0.000000068 0.000006307 0.000004336 12 1 -0.000018450 -0.000009628 0.000034298 13 1 0.000000856 -0.000011218 -0.000006304 14 1 -0.000019561 0.000019865 -0.000022796 15 1 -0.000003039 -0.000004468 -0.000007819 16 1 0.000002606 0.000001067 -0.000002909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062880 RMS 0.000019219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043740 RMS 0.000008898 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08972 0.00152 0.00937 0.01043 0.01114 Eigenvalues --- 0.01559 0.01732 0.02034 0.02380 0.02521 Eigenvalues --- 0.02803 0.03133 0.03298 0.03453 0.04106 Eigenvalues --- 0.04355 0.04649 0.04835 0.05179 0.05417 Eigenvalues --- 0.05700 0.06293 0.06703 0.08516 0.11367 Eigenvalues --- 0.11610 0.11668 0.15539 0.26783 0.34581 Eigenvalues --- 0.34611 0.34669 0.35378 0.35824 0.36061 Eigenvalues --- 0.36814 0.37022 0.37209 0.46122 0.60090 Eigenvalues --- 0.60352 0.722231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12832 -0.00809 -0.00134 0.13241 0.00264 R6 R7 R8 R9 R10 1 -0.12657 0.00204 -0.00044 -0.01257 -0.15247 R11 R12 R13 R14 R15 1 -0.00485 -0.00927 -0.00462 -0.00614 0.07734 R16 R17 A1 A2 A3 1 0.58933 0.52928 0.03297 0.02983 0.00080 A4 A5 A6 A7 A8 1 0.03515 0.01134 -0.04389 0.02947 -0.04069 A9 A10 A11 A12 A13 1 0.01334 0.02435 0.02532 0.00189 0.04065 A14 A15 A16 A17 A18 1 0.03238 -0.01164 0.03677 0.05091 -0.01445 A19 A20 A21 A22 A23 1 0.12331 0.10672 -0.03132 -0.10933 -0.02250 A24 A25 A26 A27 A28 1 -0.01501 -0.01656 -0.10174 -0.00786 -0.05770 A29 A30 A31 A32 D1 1 -0.08512 -0.01451 -0.08626 -0.07863 0.15547 D2 D3 D4 D5 D6 1 0.14306 -0.02403 -0.03643 -0.00688 -0.02176 D7 D8 D9 D10 D11 1 0.01077 -0.00411 0.00340 -0.14249 0.01311 D12 D13 D14 D15 D16 1 -0.13278 0.08092 -0.06247 0.16233 -0.02093 D17 D18 D19 D20 D21 1 0.00847 -0.17478 0.05770 -0.10139 0.00225 D22 D23 D24 D25 D26 1 0.01304 0.00064 0.01583 0.01442 -0.00242 D27 D28 D29 D30 D31 1 0.02713 0.02572 0.00888 0.00240 0.00099 D32 D33 D34 D35 D36 1 -0.01585 -0.01758 -0.00787 -0.02158 -0.00402 D37 D38 D39 D40 D41 1 -0.01757 -0.00628 0.01128 -0.00227 -0.02774 D42 D43 D44 D45 D46 1 -0.01018 -0.02373 0.00476 0.10475 -0.07850 D47 D48 1 0.06234 -0.09152 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02787 -0.12832 -0.00001 -0.08972 2 R2 0.01185 -0.00809 0.00002 0.00152 3 R3 0.01177 -0.00134 -0.00001 0.00937 4 R4 -0.07077 0.13241 0.00000 0.01043 5 R5 0.00923 0.00264 0.00000 0.01114 6 R6 -0.00791 -0.12657 -0.00001 0.01559 7 R7 0.00923 0.00204 0.00000 0.01732 8 R8 0.01155 -0.00044 -0.00001 0.02034 9 R9 0.03509 -0.01257 0.00000 0.02380 10 R10 0.05496 -0.15247 -0.00001 0.02521 11 R11 0.00335 -0.00485 0.00000 0.02803 12 R12 0.03295 -0.00927 0.00001 0.03133 13 R13 0.00325 -0.00462 0.00000 0.03298 14 R14 0.00323 -0.00614 -0.00001 0.03453 15 R15 0.33859 0.07734 0.00000 0.04106 16 R16 -0.39467 0.58933 0.00000 0.04355 17 R17 -0.36286 0.52928 -0.00002 0.04649 18 A1 0.13029 0.03297 0.00000 0.04835 19 A2 0.04358 0.02983 -0.00001 0.05179 20 A3 -0.16267 0.00080 0.00001 0.05417 21 A4 0.01997 0.03515 -0.00001 0.05700 22 A5 -0.01248 0.01134 -0.00001 0.06293 23 A6 -0.01172 -0.04389 -0.00001 0.06703 24 A7 -0.01804 0.02947 0.00000 0.08516 25 A8 0.00869 -0.04069 0.00000 0.11367 26 A9 0.00438 0.01334 0.00001 0.11610 27 A10 0.02339 0.02435 0.00001 0.11668 28 A11 -0.14952 0.02532 0.00000 0.15539 29 A12 0.07799 0.00189 -0.00004 0.26783 30 A13 -0.04326 0.04065 0.00000 0.34581 31 A14 -0.00853 0.03238 0.00000 0.34611 32 A15 0.00534 -0.01164 0.00000 0.34669 33 A16 -0.04107 0.03677 0.00001 0.35378 34 A17 -0.02730 0.05091 -0.00001 0.35824 35 A18 0.02268 -0.01445 0.00000 0.36061 36 A19 -0.11132 0.12331 0.00000 0.36814 37 A20 -0.18635 0.10672 -0.00001 0.37022 38 A21 -0.10012 -0.03132 0.00000 0.37209 39 A22 0.00191 -0.10933 -0.00005 0.46122 40 A23 0.07338 -0.02250 -0.00004 0.60090 41 A24 -0.04245 -0.01501 -0.00001 0.60352 42 A25 0.01922 -0.01656 -0.00001 0.72223 43 A26 0.14433 -0.10174 0.000001000.00000 44 A27 -0.05806 -0.00786 0.000001000.00000 45 A28 -0.04441 -0.05770 0.000001000.00000 46 A29 0.21974 -0.08512 0.000001000.00000 47 A30 0.09718 -0.01451 0.000001000.00000 48 A31 0.09008 -0.08626 0.000001000.00000 49 A32 -0.07898 -0.07863 0.000001000.00000 50 D1 0.03996 0.15547 0.000001000.00000 51 D2 0.06882 0.14306 0.000001000.00000 52 D3 0.04608 -0.02403 0.000001000.00000 53 D4 0.07494 -0.03643 0.000001000.00000 54 D5 -0.00722 -0.00688 0.000001000.00000 55 D6 0.02440 -0.02176 0.000001000.00000 56 D7 -0.03586 0.01077 0.000001000.00000 57 D8 -0.00424 -0.00411 0.000001000.00000 58 D9 -0.05822 0.00340 0.000001000.00000 59 D10 0.05907 -0.14249 0.000001000.00000 60 D11 -0.08984 0.01311 0.000001000.00000 61 D12 0.02745 -0.13278 0.000001000.00000 62 D13 0.02017 0.08092 0.000001000.00000 63 D14 0.14036 -0.06247 0.000001000.00000 64 D15 -0.04306 0.16233 0.000001000.00000 65 D16 0.06789 -0.02093 0.000001000.00000 66 D17 0.07418 0.00847 0.000001000.00000 67 D18 0.18512 -0.17478 0.000001000.00000 68 D19 -0.03238 0.05770 0.000001000.00000 69 D20 0.09131 -0.10139 0.000001000.00000 70 D21 0.10326 0.00225 0.000001000.00000 71 D22 0.00758 0.01304 0.000001000.00000 72 D23 0.03644 0.00064 0.000001000.00000 73 D24 -0.01401 0.01583 0.000001000.00000 74 D25 0.00505 0.01442 0.000001000.00000 75 D26 0.02719 -0.00242 0.000001000.00000 76 D27 0.11094 0.02713 0.000001000.00000 77 D28 0.13000 0.02572 0.000001000.00000 78 D29 0.15214 0.00888 0.000001000.00000 79 D30 -0.04967 0.00240 0.000001000.00000 80 D31 -0.03060 0.00099 0.000001000.00000 81 D32 -0.00846 -0.01585 0.000001000.00000 82 D33 -0.05449 -0.01758 0.000001000.00000 83 D34 -0.08610 -0.00787 0.000001000.00000 84 D35 0.04880 -0.02158 0.000001000.00000 85 D36 -0.03096 -0.00402 0.000001000.00000 86 D37 -0.02409 -0.01757 0.000001000.00000 87 D38 0.06525 -0.00628 0.000001000.00000 88 D39 -0.01452 0.01128 0.000001000.00000 89 D40 -0.00765 -0.00227 0.000001000.00000 90 D41 0.17796 -0.02774 0.000001000.00000 91 D42 0.09819 -0.01018 0.000001000.00000 92 D43 0.10507 -0.02373 0.000001000.00000 93 D44 -0.00064 0.00476 0.000001000.00000 94 D45 -0.15934 0.10475 0.000001000.00000 95 D46 -0.04840 -0.07850 0.000001000.00000 96 D47 0.11565 0.06234 0.000001000.00000 97 D48 0.23289 -0.09152 0.000001000.00000 RFO step: Lambda0=7.802488378D-10 Lambda=-3.24504903D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130384 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 0.00000 0.00000 -0.00003 -0.00003 2.61137 R2 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R3 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R4 2.64088 -0.00004 0.00000 -0.00007 -0.00007 2.64081 R5 2.08215 0.00000 0.00000 0.00001 0.00001 2.08216 R6 2.61138 -0.00001 0.00000 -0.00001 -0.00001 2.61137 R7 2.08216 0.00000 0.00000 -0.00001 -0.00001 2.08216 R8 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R9 2.08021 -0.00003 0.00000 -0.00009 -0.00009 2.08012 R10 2.61331 0.00004 0.00000 0.00006 0.00006 2.61337 R11 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R12 2.07807 -0.00002 0.00000 -0.00009 -0.00009 2.07799 R13 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R14 2.07910 0.00000 0.00000 -0.00001 -0.00001 2.07909 R15 5.74791 -0.00001 0.00000 0.00114 0.00114 5.74904 R16 4.00415 0.00001 0.00000 0.00061 0.00061 4.00477 R17 4.00509 0.00001 0.00000 -0.00033 -0.00033 4.00476 A1 2.11603 0.00000 0.00000 0.00007 0.00007 2.11610 A2 2.09449 0.00000 0.00000 -0.00011 -0.00011 2.09437 A3 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A4 2.11492 0.00000 0.00000 0.00014 0.00014 2.11506 A5 2.08826 0.00000 0.00000 -0.00007 -0.00007 2.08819 A6 2.06641 0.00000 0.00000 -0.00006 -0.00006 2.06635 A7 2.11506 0.00001 0.00000 0.00000 0.00000 2.11506 A8 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A9 2.08819 -0.00001 0.00000 -0.00001 -0.00001 2.08819 A10 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A11 2.11628 -0.00001 0.00000 -0.00018 -0.00018 2.11610 A12 2.00254 0.00000 0.00000 0.00011 0.00011 2.00265 A13 2.09420 0.00000 0.00000 0.00003 0.00003 2.09423 A14 2.09472 -0.00001 0.00000 -0.00018 -0.00018 2.09454 A15 2.01185 0.00000 0.00000 0.00012 0.00012 2.01197 A16 2.09447 -0.00001 0.00000 0.00007 0.00007 2.09454 A17 2.09427 0.00001 0.00000 -0.00004 -0.00004 2.09422 A18 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A19 0.79385 0.00001 0.00000 -0.00016 -0.00016 0.79369 A20 0.75982 0.00000 0.00000 -0.00065 -0.00065 0.75917 A21 1.73345 0.00001 0.00000 0.00047 0.00047 1.73392 A22 1.55161 -0.00001 0.00000 -0.00047 -0.00047 1.55114 A23 1.77380 0.00000 0.00000 0.00005 0.00005 1.77385 A24 1.73397 0.00001 0.00000 -0.00006 -0.00006 1.73392 A25 1.77376 0.00000 0.00000 0.00009 0.00009 1.77385 A26 1.55100 0.00000 0.00000 0.00014 0.00014 1.55114 A27 1.91911 -0.00001 0.00000 -0.00027 -0.00027 1.91884 A28 1.57412 0.00000 0.00000 -0.00023 -0.00023 1.57389 A29 1.58525 0.00001 0.00000 0.00062 0.00062 1.58587 A30 1.91854 -0.00001 0.00000 0.00030 0.00029 1.91884 A31 1.58667 0.00000 0.00000 -0.00080 -0.00080 1.58587 A32 1.57348 0.00000 0.00000 0.00041 0.00041 1.57389 D1 -0.60401 0.00000 0.00000 -0.00041 -0.00041 -0.60442 D2 2.71687 0.00000 0.00000 -0.00047 -0.00047 2.71639 D3 2.95149 0.00000 0.00000 -0.00033 -0.00033 2.95116 D4 -0.01082 0.00000 0.00000 -0.00039 -0.00039 -0.01121 D5 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D6 -2.96420 0.00000 0.00000 -0.00035 -0.00035 -2.96455 D7 2.96483 0.00000 0.00000 -0.00028 -0.00028 2.96455 D8 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D9 -2.95085 -0.00001 0.00000 -0.00031 -0.00031 -2.95116 D10 0.60457 0.00001 0.00000 -0.00015 -0.00015 0.60442 D11 0.01151 0.00000 0.00000 -0.00030 -0.00030 0.01121 D12 -2.71626 0.00001 0.00000 -0.00013 -0.00013 -2.71639 D13 -1.85825 -0.00001 0.00000 0.00125 0.00125 -1.85700 D14 1.67685 0.00000 0.00000 0.00142 0.00142 1.67828 D15 2.69837 0.00000 0.00000 -0.00170 -0.00170 2.69667 D16 0.00178 0.00000 0.00000 -0.00179 -0.00179 -0.00001 D17 0.00165 0.00000 0.00000 -0.00166 -0.00165 0.00000 D18 -2.69494 0.00000 0.00000 -0.00174 -0.00174 -2.69668 D19 -2.09752 0.00001 0.00000 0.00121 0.00122 -2.09631 D20 1.46891 0.00001 0.00000 0.00128 0.00128 1.47019 D21 2.83398 0.00001 0.00000 0.00345 0.00345 2.83742 D22 1.04366 -0.00001 0.00000 -0.00067 -0.00067 1.04299 D23 -1.91864 -0.00001 0.00000 -0.00073 -0.00073 -1.91937 D24 -0.90743 0.00002 0.00000 0.00275 0.00275 -0.90468 D25 1.23110 0.00001 0.00000 0.00255 0.00256 1.23366 D26 -3.04000 0.00001 0.00000 0.00256 0.00256 -3.03745 D27 1.21315 0.00001 0.00000 0.00278 0.00278 1.21593 D28 -2.93150 0.00001 0.00000 0.00258 0.00258 -2.92892 D29 -0.91942 0.00000 0.00000 0.00258 0.00258 -0.91684 D30 -3.06199 0.00001 0.00000 0.00269 0.00269 -3.05930 D31 -0.92346 0.00000 0.00000 0.00249 0.00249 -0.92097 D32 1.08862 0.00000 0.00000 0.00249 0.00249 1.09111 D33 -1.04275 0.00000 0.00000 -0.00024 -0.00024 -1.04299 D34 1.91960 0.00000 0.00000 -0.00023 -0.00023 1.91937 D35 0.90235 0.00000 0.00000 0.00234 0.00234 0.90469 D36 3.03526 0.00000 0.00000 0.00221 0.00221 3.03746 D37 -1.23597 0.00000 0.00000 0.00233 0.00233 -1.23364 D38 3.05697 0.00000 0.00000 0.00235 0.00235 3.05931 D39 -1.09331 0.00000 0.00000 0.00222 0.00222 -1.09110 D40 0.91864 0.00000 0.00000 0.00234 0.00234 0.92098 D41 -1.21842 0.00000 0.00000 0.00250 0.00250 -1.21592 D42 0.91449 0.00000 0.00000 0.00237 0.00237 0.91686 D43 2.92645 0.00000 0.00000 0.00249 0.00249 2.92894 D44 0.00293 -0.00001 0.00000 -0.00294 -0.00294 -0.00001 D45 -1.79872 0.00000 0.00000 -0.00216 -0.00216 -1.80088 D46 1.78787 0.00000 0.00000 -0.00225 -0.00225 1.78563 D47 -1.78316 -0.00001 0.00000 -0.00248 -0.00248 -1.78564 D48 1.80330 0.00000 0.00000 -0.00243 -0.00243 1.80087 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005340 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-1.618623D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192450 0.065182 0.078621 2 6 0 -0.070589 0.108193 1.454442 3 6 0 1.176735 -0.005266 2.074280 4 6 0 2.332168 -0.164464 1.333191 5 6 0 1.854274 -1.971528 0.334556 6 6 0 0.619916 -1.859245 -0.278848 7 1 0 0.582950 0.490423 -0.576804 8 1 0 -1.185889 -0.024512 -0.382418 9 1 0 -0.974214 0.062810 2.083276 10 1 0 1.208418 -0.135723 3.167902 11 1 0 3.273670 -0.430163 1.833692 12 1 0 2.452678 0.320344 0.352327 13 1 0 2.774651 -1.888944 -0.262552 14 1 0 1.952614 -2.535733 1.273264 15 1 0 -0.263473 -2.334149 0.171995 16 1 0 0.558580 -1.687353 -1.363810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381876 0.000000 3 C 2.421215 1.397458 0.000000 4 C 2.828494 2.421215 1.381876 0.000000 5 C 2.898753 3.047044 2.711436 2.119229 0.000000 6 C 2.119231 2.711438 3.047047 2.898751 1.382936 7 H 1.100753 2.167758 2.761619 2.671465 2.916855 8 H 1.098874 2.153034 3.408479 3.916583 3.680695 9 H 2.151697 1.101831 2.152045 3.398006 3.898320 10 H 3.398006 2.152045 1.101831 2.151697 3.437318 11 H 3.916583 3.408478 2.153034 1.098874 2.576412 12 H 2.671465 2.761619 2.167759 1.100753 2.368772 13 H 3.569131 3.877114 3.400347 2.390819 1.100205 14 H 3.576762 3.334144 2.765299 2.402201 1.099623 15 H 2.402197 2.765304 3.334154 3.576767 2.154710 16 H 2.390822 3.400350 3.877112 3.569120 2.155000 6 7 8 9 10 6 C 0.000000 7 H 2.368772 0.000000 8 H 2.576412 1.852494 0.000000 9 H 3.437321 3.111855 2.476303 0.000000 10 H 3.898326 3.847869 4.283672 2.445345 0.000000 11 H 3.680694 3.727995 4.996335 4.283671 2.476303 12 H 2.916849 2.094778 3.727995 3.847870 3.111855 13 H 2.155002 3.250184 4.379081 4.833864 4.158711 14 H 2.154709 3.802151 4.347150 3.996858 3.146987 15 H 1.099622 3.042259 2.548067 3.146992 3.996874 16 H 1.100205 2.315746 2.602180 4.158717 4.833865 11 12 13 14 15 11 H 0.000000 12 H 1.852494 0.000000 13 H 2.602172 2.315750 0.000000 14 H 2.548076 3.042263 1.858174 0.000000 15 H 4.347158 3.802148 3.101167 2.482835 0.000000 16 H 4.379071 3.250166 2.482817 3.101167 1.858174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383689 1.414248 0.512228 2 6 0 -1.255171 0.698728 -0.286604 3 6 0 -1.255171 -0.698730 -0.286602 4 6 0 -0.383687 -1.414246 0.512231 5 6 0 1.456035 -0.691468 -0.252063 6 6 0 1.456038 0.691468 -0.252057 7 1 0 -0.089438 1.047391 1.507462 8 1 0 -0.272157 2.498168 0.370099 9 1 0 -1.843173 1.222671 -1.057168 10 1 0 -1.843175 -1.222675 -1.057163 11 1 0 -0.272156 -2.498167 0.370105 12 1 0 -0.089433 -1.047387 1.507463 13 1 0 2.000813 -1.241414 0.529749 14 1 0 1.300885 -1.241413 -1.191562 15 1 0 1.300893 1.241422 -1.191551 16 1 0 2.000812 1.241403 0.529764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765449 3.8581594 2.4540402 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0022602332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.625904 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.905398 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.994885 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.596D-02 DiagD=F ESCF= -0.977253 Diff=-0.697D+01 RMSDP= 0.721D-02. It= 5 PL= 0.490D-02 DiagD=F ESCF= 3.114853 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050106 Diff=-0.647D-01 RMSDP= 0.175D-02. It= 7 PL= 0.493D-03 DiagD=F ESCF= 3.036576 Diff=-0.135D-01 RMSDP= 0.551D-03. It= 8 PL= 0.161D-03 DiagD=F ESCF= 3.038942 Diff= 0.237D-02 RMSDP= 0.372D-03. It= 9 PL= 0.107D-03 DiagD=F ESCF= 3.038298 Diff=-0.644D-03 RMSDP= 0.664D-03. It= 10 PL= 0.668D-04 DiagD=F ESCF= 3.036901 Diff=-0.140D-02 RMSDP= 0.130D-03. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037573 Diff= 0.671D-03 RMSDP= 0.716D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037548 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037502 Diff=-0.461D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.586D-05 DiagD=F ESCF= 3.037521 Diff= 0.193D-04 RMSDP= 0.159D-04. It= 15 PL= 0.614D-05 DiagD=F ESCF= 3.037522 Diff= 0.769D-06 RMSDP= 0.604D-04. It= 16 PL= 0.286D-05 DiagD=F ESCF= 3.037509 Diff=-0.126D-04 RMSDP= 0.326D-05. It= 17 PL= 0.538D-05 DiagD=F ESCF= 3.037519 Diff= 0.944D-05 RMSDP= 0.537D-05. It= 18 PL= 0.191D-05 DiagD=F ESCF= 3.037519 Diff=-0.126D-06 RMSDP= 0.651D-05. It= 19 PL= 0.903D-06 DiagD=F ESCF= 3.037518 Diff=-0.147D-06 RMSDP= 0.218D-05. It= 20 PL= 0.541D-06 DiagD=F ESCF= 3.037518 Diff= 0.322D-07 RMSDP= 0.140D-05. 3-point extrapolation. It= 21 PL= 0.374D-06 DiagD=F ESCF= 3.037518 Diff=-0.930D-08 RMSDP= 0.305D-05. It= 22 PL= 0.146D-05 DiagD=F ESCF= 3.037518 Diff=-0.742D-08 RMSDP= 0.152D-05. It= 23 PL= 0.537D-06 DiagD=F ESCF= 3.037518 Diff= 0.143D-07 RMSDP= 0.133D-05. It= 24 PL= 0.358D-06 DiagD=F ESCF= 3.037518 Diff=-0.818D-08 RMSDP= 0.300D-05. It= 25 PL= 0.253D-06 DiagD=F ESCF= 3.037518 Diff=-0.266D-07 RMSDP= 0.351D-06. It= 26 PL= 0.133D-06 DiagD=F ESCF= 3.037518 Diff= 0.168D-07 RMSDP= 0.144D-06. It= 27 PL= 0.472D-07 DiagD=F ESCF= 3.037518 Diff=-0.101D-09 RMSDP= 0.158D-06. It= 28 PL= 0.337D-07 DiagD=F ESCF= 3.037518 Diff=-0.103D-09 RMSDP= 0.579D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 42 J= 14 Difference= 6.4007446504D-05 Max difference between analytic and numerical forces: I= 14 Difference= 9.1980151216D-05 Energy= 0.111628933167 NIter= 29. Dipole moment= 0.214648 -0.000001 0.049759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000213 0.000000550 0.000000560 2 6 -0.000000333 0.000000047 -0.000000554 3 6 0.000000751 -0.000000065 -0.000000217 4 6 -0.000000272 0.000000623 0.000000462 5 6 -0.000000310 -0.000000769 -0.000000236 6 6 0.000000576 -0.000000430 -0.000000086 7 1 0.000000047 -0.000000131 -0.000000032 8 1 -0.000000008 0.000000018 0.000000023 9 1 0.000000012 -0.000000001 -0.000000019 10 1 -0.000000027 -0.000000046 -0.000000022 11 1 -0.000000013 0.000000012 0.000000024 12 1 -0.000000087 -0.000000192 0.000000160 13 1 -0.000000050 0.000000125 -0.000000025 14 1 -0.000000006 0.000000199 -0.000000078 15 1 0.000000026 0.000000061 0.000000052 16 1 -0.000000094 0.000000000 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000569 RMS 0.000000117 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08973 0.00152 0.00936 0.01043 0.01114 Eigenvalues --- 0.01559 0.01732 0.02035 0.02379 0.02521 Eigenvalues --- 0.02803 0.03131 0.03297 0.03452 0.04106 Eigenvalues --- 0.04354 0.04648 0.04834 0.05177 0.05417 Eigenvalues --- 0.05699 0.06293 0.06704 0.08518 0.11362 Eigenvalues --- 0.11609 0.11665 0.15539 0.26787 0.34582 Eigenvalues --- 0.34615 0.34669 0.35378 0.35824 0.36061 Eigenvalues --- 0.36816 0.37022 0.37211 0.46125 0.60095 Eigenvalues --- 0.60352 0.722261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12829 -0.00810 -0.00133 0.13242 0.00265 R6 R7 R8 R9 R10 1 -0.12658 0.00205 -0.00046 -0.01263 -0.15244 R11 R12 R13 R14 R15 1 -0.00486 -0.00929 -0.00462 -0.00611 0.07750 R16 R17 A1 A2 A3 1 0.58911 0.52949 0.03296 0.02986 0.00077 A4 A5 A6 A7 A8 1 0.03511 0.01134 -0.04387 0.02957 -0.04072 A9 A10 A11 A12 A13 1 0.01327 0.02426 0.02532 0.00201 0.04069 A14 A15 A16 A17 A18 1 0.03235 -0.01160 0.03676 0.05095 -0.01453 A19 A20 A21 A22 A23 1 0.12340 0.10666 -0.03127 -0.10942 -0.02244 A24 A25 A26 A27 A28 1 -0.01496 -0.01648 -0.10185 -0.00789 -0.05776 A29 A30 A31 A32 D1 1 -0.08508 -0.01445 -0.08645 -0.07845 0.15552 D2 D3 D4 D5 D6 1 0.14316 -0.02391 -0.03628 -0.00682 -0.02171 D7 D8 D9 D10 D11 1 0.01079 -0.00410 0.00343 -0.14245 0.01316 D12 D13 D14 D15 D16 1 -0.13273 0.08081 -0.06253 0.16265 -0.02051 D17 D18 D19 D20 D21 1 0.00874 -0.17442 0.05761 -0.10155 0.00205 D22 D23 D24 D25 D26 1 0.01302 0.00066 0.01602 0.01456 -0.00231 D27 D28 D29 D30 D31 1 0.02729 0.02583 0.00896 0.00255 0.00108 D32 D33 D34 D35 D36 1 -0.01578 -0.01745 -0.00773 -0.02150 -0.00390 D37 D38 D39 D40 D41 1 -0.01745 -0.00626 0.01134 -0.00221 -0.02763 D42 D43 D44 D45 D46 1 -0.01004 -0.02358 0.00480 0.10499 -0.07816 D47 D48 1 0.06246 -0.09145 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02793 -0.12829 0.00000 -0.08973 2 R2 0.01185 -0.00810 0.00000 0.00152 3 R3 0.01177 -0.00133 0.00000 0.00936 4 R4 -0.07076 0.13242 0.00000 0.01043 5 R5 0.00922 0.00265 0.00000 0.01114 6 R6 -0.00796 -0.12658 0.00000 0.01559 7 R7 0.00922 0.00205 0.00000 0.01732 8 R8 0.01154 -0.00046 0.00000 0.02035 9 R9 0.03517 -0.01263 0.00000 0.02379 10 R10 0.05491 -0.15244 0.00000 0.02521 11 R11 0.00335 -0.00486 0.00000 0.02803 12 R12 0.03296 -0.00929 0.00000 0.03131 13 R13 0.00325 -0.00462 0.00000 0.03297 14 R14 0.00323 -0.00611 0.00000 0.03452 15 R15 0.33843 0.07750 0.00000 0.04106 16 R16 -0.39449 0.58911 0.00000 0.04354 17 R17 -0.36278 0.52949 0.00000 0.04648 18 A1 0.13030 0.03296 0.00000 0.04834 19 A2 0.04358 0.02986 0.00000 0.05177 20 A3 -0.16268 0.00077 0.00000 0.05417 21 A4 0.02002 0.03511 0.00000 0.05699 22 A5 -0.01250 0.01134 0.00000 0.06293 23 A6 -0.01174 -0.04387 0.00000 0.06704 24 A7 -0.01815 0.02957 0.00000 0.08518 25 A8 0.00875 -0.04072 0.00000 0.11362 26 A9 0.00442 0.01327 0.00000 0.11609 27 A10 0.02347 0.02426 0.00000 0.11665 28 A11 -0.14957 0.02532 0.00000 0.15539 29 A12 0.07793 0.00201 0.00000 0.26787 30 A13 -0.04320 0.04069 0.00000 0.34582 31 A14 -0.00851 0.03235 0.00000 0.34615 32 A15 0.00526 -0.01160 0.00000 0.34669 33 A16 -0.04098 0.03676 0.00000 0.35378 34 A17 -0.02734 0.05095 0.00000 0.35824 35 A18 0.02264 -0.01453 0.00000 0.36061 36 A19 -0.11117 0.12340 0.00000 0.36816 37 A20 -0.18634 0.10666 0.00000 0.37022 38 A21 -0.10003 -0.03127 0.00000 0.37211 39 A22 0.00174 -0.10942 0.00000 0.46125 40 A23 0.07341 -0.02244 0.00000 0.60095 41 A24 -0.04241 -0.01496 0.00000 0.60352 42 A25 0.01922 -0.01648 0.00000 0.72226 43 A26 0.14430 -0.10185 0.000001000.00000 44 A27 -0.05813 -0.00789 0.000001000.00000 45 A28 -0.04450 -0.05776 0.000001000.00000 46 A29 0.21985 -0.08508 0.000001000.00000 47 A30 0.09721 -0.01445 0.000001000.00000 48 A31 0.08992 -0.08645 0.000001000.00000 49 A32 -0.07886 -0.07845 0.000001000.00000 50 D1 0.04000 0.15552 0.000001000.00000 51 D2 0.06882 0.14316 0.000001000.00000 52 D3 0.04614 -0.02391 0.000001000.00000 53 D4 0.07496 -0.03628 0.000001000.00000 54 D5 -0.00727 -0.00682 0.000001000.00000 55 D6 0.02432 -0.02171 0.000001000.00000 56 D7 -0.03587 0.01079 0.000001000.00000 57 D8 -0.00428 -0.00410 0.000001000.00000 58 D9 -0.05833 0.00343 0.000001000.00000 59 D10 0.05900 -0.14245 0.000001000.00000 60 D11 -0.08992 0.01316 0.000001000.00000 61 D12 0.02741 -0.13273 0.000001000.00000 62 D13 0.02034 0.08081 0.000001000.00000 63 D14 0.14054 -0.06253 0.000001000.00000 64 D15 -0.04316 0.16265 0.000001000.00000 65 D16 0.06777 -0.02051 0.000001000.00000 66 D17 0.07408 0.00874 0.000001000.00000 67 D18 0.18502 -0.17442 0.000001000.00000 68 D19 -0.03213 0.05761 0.000001000.00000 69 D20 0.09153 -0.10155 0.000001000.00000 70 D21 0.10394 0.00205 0.000001000.00000 71 D22 0.00752 0.01302 0.000001000.00000 72 D23 0.03635 0.00066 0.000001000.00000 73 D24 -0.01378 0.01602 0.000001000.00000 74 D25 0.00523 0.01456 0.000001000.00000 75 D26 0.02739 -0.00231 0.000001000.00000 76 D27 0.11120 0.02729 0.000001000.00000 77 D28 0.13020 0.02583 0.000001000.00000 78 D29 0.15236 0.00896 0.000001000.00000 79 D30 -0.04948 0.00255 0.000001000.00000 80 D31 -0.03048 0.00108 0.000001000.00000 81 D32 -0.00832 -0.01578 0.000001000.00000 82 D33 -0.05454 -0.01745 0.000001000.00000 83 D34 -0.08612 -0.00773 0.000001000.00000 84 D35 0.04885 -0.02150 0.000001000.00000 85 D36 -0.03085 -0.00390 0.000001000.00000 86 D37 -0.02407 -0.01745 0.000001000.00000 87 D38 0.06538 -0.00626 0.000001000.00000 88 D39 -0.01431 0.01134 0.000001000.00000 89 D40 -0.00754 -0.00221 0.000001000.00000 90 D41 0.17806 -0.02763 0.000001000.00000 91 D42 0.09836 -0.01004 0.000001000.00000 92 D43 0.10513 -0.02358 0.000001000.00000 93 D44 -0.00098 0.00480 0.000001000.00000 94 D45 -0.15953 0.10499 0.000001000.00000 95 D46 -0.04859 -0.07816 0.000001000.00000 96 D47 0.11538 0.06246 0.000001000.00000 97 D48 0.23263 -0.09145 0.000001000.00000 RFO step: Lambda0=8.465735057D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 0.00000 0.00000 0.00000 0.00000 2.61137 R2 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 R3 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R4 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R5 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R6 2.61137 0.00000 0.00000 0.00000 0.00000 2.61137 R7 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R8 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R9 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 R10 2.61337 0.00000 0.00000 0.00000 0.00000 2.61337 R11 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R12 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R13 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R14 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R15 5.74904 0.00000 0.00000 -0.00001 -0.00001 5.74904 R16 4.00477 0.00000 0.00000 -0.00001 -0.00001 4.00476 R17 4.00476 0.00000 0.00000 0.00000 0.00000 4.00476 A1 2.11610 0.00000 0.00000 0.00000 0.00000 2.11610 A2 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A3 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A4 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A5 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 A6 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A7 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A8 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A9 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 A10 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A11 2.11610 0.00000 0.00000 0.00000 0.00000 2.11610 A12 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A13 2.09423 0.00000 0.00000 0.00000 0.00000 2.09422 A14 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A15 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A16 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A17 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A18 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A19 0.79369 0.00000 0.00000 0.00000 0.00000 0.79369 A20 0.75917 0.00000 0.00000 0.00000 0.00000 0.75917 A21 1.73392 0.00000 0.00000 0.00000 0.00000 1.73392 A22 1.55114 0.00000 0.00000 0.00000 0.00000 1.55114 A23 1.77385 0.00000 0.00000 0.00000 0.00000 1.77385 A24 1.73392 0.00000 0.00000 0.00000 0.00000 1.73392 A25 1.77385 0.00000 0.00000 0.00000 0.00000 1.77385 A26 1.55114 0.00000 0.00000 0.00000 0.00000 1.55114 A27 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A28 1.57389 0.00000 0.00000 0.00000 0.00000 1.57389 A29 1.58587 0.00000 0.00000 0.00000 0.00000 1.58587 A30 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A31 1.58587 0.00000 0.00000 0.00000 0.00000 1.58587 A32 1.57389 0.00000 0.00000 0.00000 0.00000 1.57389 D1 -0.60442 0.00000 0.00000 0.00000 0.00000 -0.60443 D2 2.71639 0.00000 0.00000 0.00000 0.00000 2.71639 D3 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 D4 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.96455 0.00000 0.00000 0.00000 0.00000 -2.96455 D7 2.96455 0.00000 0.00000 0.00000 0.00000 2.96455 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.95116 0.00000 0.00000 0.00000 0.00000 -2.95116 D10 0.60442 0.00000 0.00000 0.00000 0.00000 0.60443 D11 0.01121 0.00000 0.00000 0.00000 0.00000 0.01121 D12 -2.71639 0.00000 0.00000 0.00000 0.00000 -2.71639 D13 -1.85700 0.00000 0.00000 -0.00001 -0.00001 -1.85701 D14 1.67828 0.00000 0.00000 0.00000 0.00000 1.67827 D15 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.69668 0.00000 0.00000 0.00001 0.00001 -2.69667 D19 -2.09631 0.00000 0.00000 0.00000 0.00000 -2.09631 D20 1.47019 0.00000 0.00000 0.00000 0.00000 1.47019 D21 2.83742 0.00000 0.00000 -0.00001 -0.00001 2.83742 D22 1.04299 0.00000 0.00000 0.00000 0.00000 1.04299 D23 -1.91937 0.00000 0.00000 0.00000 0.00000 -1.91938 D24 -0.90468 0.00000 0.00000 -0.00001 -0.00001 -0.90468 D25 1.23366 0.00000 0.00000 -0.00001 -0.00001 1.23365 D26 -3.03745 0.00000 0.00000 -0.00001 -0.00001 -3.03745 D27 1.21593 0.00000 0.00000 -0.00001 -0.00001 1.21592 D28 -2.92892 0.00000 0.00000 -0.00001 -0.00001 -2.92893 D29 -0.91684 0.00000 0.00000 -0.00001 -0.00001 -0.91685 D30 -3.05930 0.00000 0.00000 -0.00001 -0.00001 -3.05931 D31 -0.92097 0.00000 0.00000 -0.00001 -0.00001 -0.92098 D32 1.09111 0.00000 0.00000 -0.00001 -0.00001 1.09111 D33 -1.04299 0.00000 0.00000 0.00000 0.00000 -1.04299 D34 1.91937 0.00000 0.00000 0.00000 0.00000 1.91938 D35 0.90469 0.00000 0.00000 -0.00001 -0.00001 0.90468 D36 3.03746 0.00000 0.00000 -0.00001 -0.00001 3.03745 D37 -1.23364 0.00000 0.00000 -0.00001 -0.00001 -1.23365 D38 3.05931 0.00000 0.00000 -0.00001 -0.00001 3.05931 D39 -1.09110 0.00000 0.00000 -0.00001 -0.00001 -1.09110 D40 0.92098 0.00000 0.00000 -0.00001 -0.00001 0.92098 D41 -1.21592 0.00000 0.00000 -0.00001 -0.00001 -1.21592 D42 0.91686 0.00000 0.00000 -0.00001 -0.00001 0.91685 D43 2.92894 0.00000 0.00000 -0.00001 -0.00001 2.92893 D44 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D45 -1.80088 0.00000 0.00000 0.00000 0.00000 -1.80088 D46 1.78563 0.00000 0.00000 0.00001 0.00001 1.78564 D47 -1.78564 0.00000 0.00000 0.00001 0.00001 -1.78564 D48 1.80087 0.00000 0.00000 0.00001 0.00001 1.80088 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy= 1.707498D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 1.3552 1.4834 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1008 1.07 1.1228 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0989 1.07 1.1246 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3975 1.54 1.3367 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1018 1.07 1.1012 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3819 1.3552 1.4835 -DE/DX = 0.0 ! ! R7 R(3,10) 1.1018 1.07 1.1012 -DE/DX = 0.0 ! ! R8 R(4,11) 1.0989 1.07 1.1228 -DE/DX = 0.0 ! ! R9 R(4,12) 1.1008 1.07 1.1246 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3829 1.3259 1.5144 -DE/DX = 0.0 ! ! R11 R(5,13) 1.1002 1.0983 1.1217 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0996 1.0983 1.1208 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0996 1.0983 1.1217 -DE/DX = 0.0 ! ! R14 R(6,16) 1.1002 1.0983 1.1208 -DE/DX = 0.0 ! ! R15 R(12,14) 3.0423 1.5031 2.405 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1192 3.2262 1.517 -DE/DX = 0.0 ! ! R17 R(4,5) 2.1192 3.1657 1.517 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2438 120.2269 109.6199 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.9988 119.8865 108.5267 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.7432 119.8865 107.0944 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1839 119.8865 123.298 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6442 120.2269 115.4647 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.3933 119.8865 121.2318 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1839 120.2269 123.296 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.3933 119.8865 121.2323 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.6442 119.8865 115.4663 -DE/DX = 0.0 ! ! A10 A(3,4,11) 119.9988 119.8865 109.6204 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.2438 120.2269 108.5293 -DE/DX = 0.0 ! ! A12 A(11,4,12) 114.7432 119.8865 107.0932 -DE/DX = 0.0 ! ! A13 A(6,5,13) 119.9903 122.7127 109.2784 -DE/DX = 0.0 ! ! A14 A(6,5,14) 120.0083 122.7146 109.7075 -DE/DX = 0.0 ! ! A15 A(13,5,14) 115.2776 114.5727 107.4639 -DE/DX = 0.0 ! ! A16 A(5,6,15) 120.0084 122.7127 109.2761 -DE/DX = 0.0 ! ! A17 A(5,6,16) 119.9902 122.7146 109.7091 -DE/DX = 0.0 ! ! A18 A(15,6,16) 115.2777 114.5727 107.4621 -DE/DX = 0.0 ! ! A19 A(4,12,14) 45.4751 117.4861 64.1811 -DE/DX = 0.0 ! ! A20 A(5,14,12) 43.4974 118.5253 64.3975 -DE/DX = 0.0 ! ! A21 A(2,1,6) 99.3462 131.3106 112.4814 -DE/DX = 0.0 ! ! A22 A(6,1,7) 88.8736 39.9616 109.3695 -DE/DX = 0.0 ! ! A23 A(6,1,8) 101.6341 96.1252 109.6002 -DE/DX = 0.0 ! ! A24 A(3,4,5) 99.3461 119.0912 112.4783 -DE/DX = 0.0 ! ! A25 A(5,4,11) 101.6341 114.7871 109.3661 -DE/DX = 0.0 ! ! A26 A(5,4,12) 88.8737 25.3096 109.6049 -DE/DX = 0.0 ! ! A27 A(4,5,6) 109.9413 126.986 111.3725 -DE/DX = 0.0 ! ! A28 A(4,5,13) 90.1774 105.1501 109.4251 -DE/DX = 0.0 ! ! A29 A(4,5,14) 90.8638 24.2703 109.5087 -DE/DX = 0.0 ! ! A30 A(1,6,5) 109.9413 80.7624 111.3721 -DE/DX = 0.0 ! ! A31 A(1,6,15) 90.8636 59.9839 109.4269 -DE/DX = 0.0 ! ! A32 A(1,6,16) 90.1774 132.3567 109.5097 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -34.6309 0.0 137.3405 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 155.6379 180.0 -43.5022 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 169.089 180.0 -106.0068 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.6422 0.0 73.1504 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0001 0.0 -1.1107 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -169.8563 180.0 179.7742 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 169.856 180.0 179.7792 -DE/DX = 0.0 ! ! D8 D(9,2,3,10) -0.0001 0.0 0.6641 -DE/DX = 0.0 ! ! D9 D(2,3,4,11) -169.089 180.0 137.3533 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 34.6309 0.0 -105.9936 -DE/DX = 0.0 ! ! D11 D(10,3,4,11) 0.6422 0.0 -43.4847 -DE/DX = 0.0 ! ! D12 D(10,3,4,12) -155.6379 180.0 73.1684 -DE/DX = 0.0 ! ! D13 D(3,4,12,14) -106.3983 -94.8414 143.1339 -DE/DX = 0.0 ! ! D14 D(11,4,12,14) 96.1581 85.1586 -98.5993 -DE/DX = 0.0 ! ! D15 D(13,5,6,15) 154.5077 180.0 176.8766 -DE/DX = 0.0 ! ! D16 D(13,5,6,16) -0.0004 0.0 59.2983 -DE/DX = 0.0 ! ! D17 D(14,5,6,15) -0.0002 0.0 59.2956 -DE/DX = 0.0 ! ! D18 D(14,5,6,16) -154.5083 -180.0 -58.2827 -DE/DX = 0.0 ! ! D19 D(6,5,14,12) -120.1095 -108.3717 -102.5565 -DE/DX = 0.0 ! ! D20 D(13,5,14,12) 84.2357 71.6283 138.736 -DE/DX = 0.0 ! ! D21 D(4,12,14,5) 162.5724 179.9833 -28.8327 -DE/DX = 0.0 ! ! D22 D(6,1,2,3) 59.7592 48.0158 15.4308 -DE/DX = 0.0 ! ! D23 D(6,1,2,9) -109.972 -131.9842 -165.412 -DE/DX = 0.0 ! ! D24 D(2,1,6,5) -51.8341 -54.1742 -43.6325 -DE/DX = 0.0 ! ! D25 D(2,1,6,15) 70.6832 82.4023 77.2926 -DE/DX = 0.0 ! ! D26 D(2,1,6,16) -174.0329 179.4774 -165.1569 -DE/DX = 0.0 ! ! D27 D(7,1,6,5) 69.6676 35.5224 -165.6842 -DE/DX = 0.0 ! ! D28 D(7,1,6,15) -167.815 172.0989 -44.7591 -DE/DX = 0.0 ! ! D29 D(7,1,6,16) -52.5312 -90.826 72.7914 -DE/DX = 0.0 ! ! D30 D(8,1,6,5) -175.285 166.2301 77.1909 -DE/DX = 0.0 ! ! D31 D(8,1,6,15) -52.7677 -57.1934 -161.884 -DE/DX = 0.0 ! ! D32 D(8,1,6,16) 62.5161 39.8818 -44.3335 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -59.7592 -29.1757 15.4497 -DE/DX = 0.0 ! ! D34 D(10,3,4,5) 109.972 150.8243 -165.3884 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 51.8349 8.4181 -43.6517 -DE/DX = 0.0 ! ! D36 D(3,4,5,13) 174.0338 163.2215 77.2752 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -70.6825 -80.1872 -165.1737 -DE/DX = 0.0 ! ! D38 D(11,4,5,6) 175.2858 160.6723 -165.6996 -DE/DX = 0.0 ! ! D39 D(11,4,5,13) -62.5153 -44.5244 -44.7726 -DE/DX = 0.0 ! ! D40 D(11,4,5,14) 52.7685 72.0669 72.7784 -DE/DX = 0.0 ! ! D41 D(12,4,5,6) -69.6669 -91.4298 77.1761 -DE/DX = 0.0 ! ! D42 D(12,4,5,13) 52.532 63.3736 -161.8969 -DE/DX = 0.0 ! ! D43 D(12,4,5,14) 167.8158 179.9649 -44.3458 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -0.0005 15.7884 58.9027 -DE/DX = 0.0 ! ! D45 D(4,5,6,15) -103.183 -29.235 -62.1106 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 102.3089 150.765 -179.689 -DE/DX = 0.0 ! ! D47 D(13,5,6,1) -102.3097 -134.9766 -62.1101 -DE/DX = 0.0 ! ! D48 D(14,5,6,1) 103.1823 45.0234 -179.6911 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192450 0.065182 0.078621 2 6 0 -0.070589 0.108193 1.454442 3 6 0 1.176735 -0.005266 2.074280 4 6 0 2.332168 -0.164464 1.333191 5 6 0 1.854274 -1.971528 0.334556 6 6 0 0.619916 -1.859245 -0.278848 7 1 0 0.582950 0.490423 -0.576804 8 1 0 -1.185889 -0.024512 -0.382418 9 1 0 -0.974214 0.062810 2.083276 10 1 0 1.208418 -0.135723 3.167902 11 1 0 3.273670 -0.430163 1.833692 12 1 0 2.452678 0.320344 0.352327 13 1 0 2.774651 -1.888944 -0.262552 14 1 0 1.952614 -2.535733 1.273264 15 1 0 -0.263473 -2.334149 0.171995 16 1 0 0.558580 -1.687353 -1.363810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381876 0.000000 3 C 2.421215 1.397458 0.000000 4 C 2.828494 2.421215 1.381876 0.000000 5 C 2.898753 3.047044 2.711436 2.119229 0.000000 6 C 2.119231 2.711438 3.047047 2.898751 1.382936 7 H 1.100753 2.167758 2.761619 2.671465 2.916855 8 H 1.098874 2.153034 3.408479 3.916583 3.680695 9 H 2.151697 1.101831 2.152045 3.398006 3.898320 10 H 3.398006 2.152045 1.101831 2.151697 3.437318 11 H 3.916583 3.408478 2.153034 1.098874 2.576412 12 H 2.671465 2.761619 2.167759 1.100753 2.368772 13 H 3.569131 3.877114 3.400347 2.390819 1.100205 14 H 3.576762 3.334144 2.765299 2.402201 1.099623 15 H 2.402197 2.765304 3.334154 3.576767 2.154710 16 H 2.390822 3.400350 3.877112 3.569120 2.155000 6 7 8 9 10 6 C 0.000000 7 H 2.368772 0.000000 8 H 2.576412 1.852494 0.000000 9 H 3.437321 3.111855 2.476303 0.000000 10 H 3.898326 3.847869 4.283672 2.445345 0.000000 11 H 3.680694 3.727995 4.996335 4.283671 2.476303 12 H 2.916849 2.094778 3.727995 3.847870 3.111855 13 H 2.155002 3.250184 4.379081 4.833864 4.158711 14 H 2.154709 3.802151 4.347150 3.996858 3.146987 15 H 1.099622 3.042259 2.548067 3.146992 3.996874 16 H 1.100205 2.315746 2.602180 4.158717 4.833865 11 12 13 14 15 11 H 0.000000 12 H 1.852494 0.000000 13 H 2.602172 2.315750 0.000000 14 H 2.548076 3.042263 1.858174 0.000000 15 H 4.347158 3.802148 3.101167 2.482835 0.000000 16 H 4.379071 3.250166 2.482817 3.101167 1.858174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383689 1.414248 0.512228 2 6 0 -1.255171 0.698728 -0.286604 3 6 0 -1.255171 -0.698730 -0.286602 4 6 0 -0.383687 -1.414246 0.512231 5 6 0 1.456035 -0.691468 -0.252063 6 6 0 1.456038 0.691468 -0.252057 7 1 0 -0.089438 1.047391 1.507462 8 1 0 -0.272157 2.498168 0.370099 9 1 0 -1.843173 1.222671 -1.057168 10 1 0 -1.843175 -1.222675 -1.057163 11 1 0 -0.272156 -2.498167 0.370105 12 1 0 -0.089433 -1.047387 1.507463 13 1 0 2.000813 -1.241414 0.529749 14 1 0 1.300885 -1.241413 -1.191562 15 1 0 1.300893 1.241422 -1.191551 16 1 0 2.000812 1.241403 0.529764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765449 3.8581594 2.4540402 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36485 -1.17075 -1.10547 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169126 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165096 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165096 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169126 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890073 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897621 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878544 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878544 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890073 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895388 0.000000 0.000000 0.000000 14 H 0.000000 0.892006 0.000000 0.000000 15 H 0.000000 0.000000 0.892006 0.000000 16 H 0.000000 0.000000 0.000000 0.895388 Mulliken atomic charges: 1 1 C -0.169126 2 C -0.165096 3 C -0.165096 4 C -0.169126 5 C -0.212146 6 C -0.212146 7 H 0.109927 8 H 0.102379 9 H 0.121456 10 H 0.121456 11 H 0.102379 12 H 0.109927 13 H 0.104612 14 H 0.107994 15 H 0.107994 16 H 0.104612 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043180 2 C -0.043640 3 C -0.043640 4 C 0.043180 5 C 0.000460 6 C 0.000460 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032825 2 C -0.168901 3 C -0.168907 4 C -0.032820 5 C -0.129080 6 C -0.129073 7 H 0.044911 8 H 0.067313 9 H 0.101543 10 H 0.101538 11 H 0.067315 12 H 0.044916 13 H 0.064620 14 H 0.052433 15 H 0.052435 16 H 0.064628 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079399 2 C -0.067357 3 C -0.067369 4 C 0.079411 5 C -0.012027 6 C -0.012009 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00005 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -955.7397 -6.7515 -6.0305 -1.2418 0.0526 0.1748 Low frequencies --- 1.2822 146.8823 246.7127 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3301526 1.4113262 1.2383228 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.7397 146.8822 246.7127 Red. masses -- 6.2240 1.9522 4.8566 Frc consts -- 3.3496 0.0248 0.1742 IR Inten -- 5.6208 0.2704 0.3426 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 2 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 3 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 4 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 5 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 6 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 7 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 8 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 9 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 10 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 11 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 12 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 13 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 14 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 15 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 16 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 4 5 6 A A A Frequencies -- 272.2462 389.6114 421.9892 Red. masses -- 2.8217 2.8254 2.0636 Frc consts -- 0.1232 0.2527 0.2165 IR Inten -- 0.4633 0.0434 2.4982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 2 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 0.03 -0.12 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 0.03 0.12 4 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 5 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 -0.02 -0.02 6 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 -0.02 0.02 7 1 -0.12 -0.12 0.14 0.01 0.47 0.02 -0.28 -0.02 0.12 8 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 9 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 0.39 0.00 -0.35 10 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 -0.39 0.00 0.35 11 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 -0.09 -0.01 -0.07 12 1 -0.12 0.12 0.14 0.01 -0.47 0.02 0.28 -0.02 -0.12 13 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 14 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 15 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 16 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 7 8 9 A A A Frequencies -- 505.9563 629.6094 685.2938 Red. masses -- 3.5562 2.0823 1.0991 Frc consts -- 0.5364 0.4863 0.3041 IR Inten -- 0.8552 0.5521 1.2979 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 3 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 4 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 5 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 6 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 7 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 8 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 9 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 10 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 11 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 12 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 13 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 14 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 15 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 16 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.3047 816.7957 876.0466 Red. masses -- 1.1442 1.2530 1.0229 Frc consts -- 0.3586 0.4925 0.4625 IR Inten -- 20.3168 0.3715 0.3646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 2 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 3 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 4 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 5 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 6 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 7 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 8 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 9 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 10 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 11 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 12 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 13 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 14 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 0.09 0.42 -0.26 15 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 0.09 -0.42 -0.26 16 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 13 14 15 A A A Frequencies -- 916.1411 923.0310 938.3211 Red. masses -- 1.2169 1.1504 1.0718 Frc consts -- 0.6018 0.5775 0.5560 IR Inten -- 2.5225 28.9766 0.9516 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.02 0.01 0.03 0.00 0.00 0.01 2 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 3 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 4 6 0.03 0.01 -0.05 -0.02 -0.01 0.03 0.00 0.00 -0.01 5 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 6 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 7 1 0.34 -0.20 -0.20 -0.24 0.00 0.09 -0.06 0.00 0.02 8 1 0.31 -0.05 -0.02 0.38 -0.05 -0.13 -0.01 0.01 0.03 9 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 0.01 0.02 0.03 10 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 -0.01 0.02 -0.03 11 1 0.31 0.05 -0.02 0.38 0.05 -0.13 0.01 0.01 -0.03 12 1 0.34 0.20 -0.20 -0.24 0.00 0.09 0.06 0.00 -0.02 13 1 -0.28 -0.05 0.13 -0.09 0.01 0.05 0.42 0.03 -0.22 14 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 15 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.28 0.05 0.13 -0.09 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.0316 992.5489 1046.2840 Red. masses -- 1.4586 1.2840 1.0832 Frc consts -- 0.8321 0.7453 0.6986 IR Inten -- 4.6543 2.4606 1.3726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 2 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 3 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 4 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 6 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 7 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 8 1 0.15 -0.02 -0.06 0.27 0.11 0.42 -0.27 0.06 0.16 9 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 10 1 0.49 0.05 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 11 1 -0.15 -0.02 0.06 0.27 -0.11 0.42 0.27 0.06 -0.16 12 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 13 1 0.01 0.02 0.00 0.12 0.03 -0.05 -0.32 -0.07 0.17 14 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 15 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 16 1 -0.01 0.02 0.00 0.12 -0.03 -0.05 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5160 1100.5710 1101.0606 Red. masses -- 1.5748 1.2069 1.3598 Frc consts -- 1.0993 0.8613 0.9713 IR Inten -- 0.1024 35.2431 0.0440 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 2 6 0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 3 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 4 6 -0.04 0.09 0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 5 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 6 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 -0.08 0.01 0.02 7 1 -0.37 -0.22 -0.02 -0.34 0.05 0.10 0.24 -0.19 -0.15 8 1 0.21 0.11 0.36 -0.27 0.04 0.12 0.38 0.00 0.01 9 1 0.01 -0.21 -0.02 0.01 -0.05 -0.01 0.00 -0.14 -0.04 10 1 -0.01 -0.21 0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 11 1 -0.21 0.11 -0.36 -0.26 -0.04 0.12 -0.38 0.00 -0.01 12 1 0.37 -0.22 0.02 -0.34 -0.05 0.10 -0.24 -0.19 0.15 13 1 0.12 0.04 -0.06 -0.31 -0.09 0.15 -0.28 -0.10 0.13 14 1 0.20 0.01 -0.04 -0.35 -0.11 0.11 -0.31 -0.04 0.08 15 1 -0.20 0.01 0.04 -0.35 0.11 0.11 0.30 -0.04 -0.07 16 1 -0.12 0.04 0.06 -0.31 0.09 0.15 0.27 -0.10 -0.13 22 23 24 A A A Frequencies -- 1170.4254 1208.2106 1267.8650 Red. masses -- 1.4782 1.1964 1.1693 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0805 0.2403 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 2 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 4 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 5 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 8 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 9 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 10 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 11 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 12 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 13 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 14 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 15 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 16 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.5822 1370.7787 1393.0606 Red. masses -- 1.1953 1.2501 1.1028 Frc consts -- 1.2903 1.3840 1.2609 IR Inten -- 0.0217 0.4066 0.7617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 0.02 0.02 0.03 2 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 0.03 0.03 0.03 3 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 -0.03 0.03 -0.03 4 6 -0.02 0.02 -0.04 0.04 0.00 0.04 -0.02 0.02 -0.03 5 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 0.03 0.00 6 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 0.03 0.00 7 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 -0.13 -0.39 -0.09 8 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 -0.21 -0.02 -0.40 9 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 -0.03 -0.12 -0.03 10 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 0.03 -0.12 0.03 11 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 0.21 -0.02 0.40 12 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 0.13 -0.39 0.09 13 1 0.08 0.39 0.16 -0.02 0.25 0.17 -0.02 -0.18 -0.13 14 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 0.07 -0.17 0.10 15 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 -0.07 -0.17 -0.10 16 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 0.02 -0.18 0.13 28 29 30 A A A Frequencies -- 1395.4493 1484.1094 1540.7016 Red. masses -- 1.1155 1.8382 3.8011 Frc consts -- 1.2799 2.3854 5.3161 IR Inten -- 0.2638 0.9762 3.6638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 2 6 -0.01 -0.02 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 3 6 0.01 -0.02 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 4 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 5 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 6 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 7 1 0.08 0.19 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 8 1 0.11 0.01 0.19 -0.20 0.03 -0.43 -0.21 0.00 -0.09 9 1 0.02 0.07 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 10 1 -0.02 0.07 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 11 1 -0.11 0.01 -0.19 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 12 1 -0.08 0.19 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 13 1 -0.03 -0.35 -0.26 -0.05 0.04 0.10 0.08 -0.11 -0.33 14 1 0.16 -0.37 0.21 -0.08 0.04 -0.04 0.28 -0.12 0.18 15 1 -0.16 -0.37 -0.21 -0.08 -0.04 -0.04 0.28 0.12 0.18 16 1 0.03 -0.35 0.26 -0.05 -0.04 0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.6308 1720.5323 3144.4530 Red. masses -- 6.6536 8.8713 1.0979 Frc consts -- 11.1916 15.4725 6.3956 IR Inten -- 3.8792 0.0627 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 2 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 3 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 4 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 5 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 6 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 7 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.16 8 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 9 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 10 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 11 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 12 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 13 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 14 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 15 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1557 3150.5712 3173.9880 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3903 6.3816 6.5794 IR Inten -- 3.0498 0.8358 7.6569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 3 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 6 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 7 1 0.16 -0.18 0.52 0.14 -0.16 0.46 0.00 0.00 -0.01 8 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 9 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 10 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.04 0.03 0.05 11 1 -0.04 0.30 0.02 0.04 -0.27 -0.02 0.01 -0.05 -0.01 12 1 0.16 0.18 0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 13 1 -0.02 0.03 -0.04 -0.08 0.08 -0.11 -0.28 0.30 -0.40 14 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.12 -0.05 -0.22 -0.33 15 1 0.00 0.02 -0.02 0.02 -0.07 0.12 -0.05 0.22 -0.33 16 1 -0.02 -0.03 -0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.4082 3183.2214 3187.0965 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4430 6.4829 6.2886 IR Inten -- 12.2539 42.1809 18.2948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 2 6 -0.03 0.02 -0.03 0.03 -0.02 0.04 0.00 0.00 0.00 3 6 0.03 0.02 0.03 0.03 0.02 0.04 0.00 0.00 0.00 4 6 0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 7 1 0.08 -0.08 0.26 -0.07 0.07 -0.22 0.02 -0.02 0.06 8 1 -0.03 -0.21 0.02 0.01 0.09 0.00 0.01 0.07 -0.01 9 1 0.33 -0.29 0.42 -0.35 0.31 -0.45 0.04 -0.04 0.06 10 1 -0.33 -0.29 -0.42 -0.35 -0.31 -0.45 0.04 0.04 0.06 11 1 0.03 -0.21 -0.02 0.01 -0.09 0.00 0.01 -0.07 -0.01 12 1 -0.08 -0.08 -0.26 -0.07 -0.07 -0.22 0.02 0.02 0.06 13 1 0.00 0.00 0.00 -0.05 0.05 -0.07 -0.19 0.18 -0.29 14 1 0.00 -0.01 -0.03 0.01 0.02 0.04 0.09 0.28 0.49 15 1 0.00 -0.01 0.02 0.01 -0.02 0.04 0.09 -0.28 0.49 16 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.9430 3198.0137 3198.5485 Red. masses -- 1.0515 1.0550 1.0507 Frc consts -- 6.3280 6.3570 6.3335 IR Inten -- 1.3298 4.4210 41.6215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 5 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 6 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 7 1 0.07 -0.10 0.24 0.08 -0.12 0.29 -0.07 0.09 -0.22 8 1 0.05 0.44 -0.06 0.06 0.61 -0.09 -0.04 -0.39 0.06 9 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 10 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 11 1 -0.05 0.44 0.06 0.06 -0.61 -0.09 0.04 -0.39 -0.06 12 1 -0.07 -0.10 -0.24 0.08 0.12 0.29 0.07 0.09 0.22 13 1 0.15 -0.15 0.23 0.04 -0.04 0.06 0.18 -0.17 0.26 14 1 -0.06 -0.17 -0.31 -0.01 -0.03 -0.05 -0.06 -0.19 -0.33 15 1 0.06 -0.17 0.31 -0.01 0.03 -0.05 0.06 -0.19 0.33 16 1 -0.15 -0.15 -0.23 0.04 0.04 0.06 -0.18 -0.17 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.36666 467.77259 735.41633 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37654 3.85816 2.45404 1 imaginary frequencies ignored. Zero-point vibrational energy 371803.5 (Joules/Mol) 88.86318 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.33 354.96 391.70 560.56 607.15 (Kelvin) 727.96 905.87 985.98 1049.31 1175.19 1260.43 1318.12 1328.03 1350.03 1415.80 1428.05 1505.37 1566.13 1583.47 1584.18 1683.98 1738.34 1824.17 1947.50 1972.24 2004.30 2007.74 2135.30 2216.72 2431.00 2475.46 4524.16 4530.93 4532.96 4566.66 4567.26 4579.94 4585.52 4598.24 4601.22 4601.99 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112350 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.927 10.995 Vibration 1 0.617 1.906 2.712 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.210150D-51 -51.677470 -118.991772 Total V=0 0.288149D+14 13.459618 30.991915 Vib (Bot) 0.533286D-64 -64.273040 -147.994143 Vib (Bot) 1 0.138172D+01 0.140419 0.323327 Vib (Bot) 2 0.792314D+00 -0.101102 -0.232797 Vib (Bot) 3 0.709062D+00 -0.149316 -0.343812 Vib (Bot) 4 0.460923D+00 -0.336371 -0.774523 Vib (Bot) 5 0.415466D+00 -0.381465 -0.878355 Vib (Bot) 6 0.323115D+00 -0.490642 -1.129746 Vib (V=0) 0.731220D+01 0.864048 1.989545 Vib (V=0) 1 0.196940D+01 0.294334 0.677730 Vib (V=0) 2 0.143689D+01 0.157423 0.362481 Vib (V=0) 3 0.136762D+01 0.135966 0.313074 Vib (V=0) 4 0.118004D+01 0.071896 0.165546 Vib (V=0) 5 0.115009D+01 0.060730 0.139837 Vib (V=0) 6 0.109532D+01 0.039540 0.091045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129772 11.811737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000213 0.000000550 0.000000560 2 6 -0.000000333 0.000000047 -0.000000554 3 6 0.000000751 -0.000000065 -0.000000217 4 6 -0.000000272 0.000000623 0.000000462 5 6 -0.000000310 -0.000000769 -0.000000236 6 6 0.000000576 -0.000000430 -0.000000086 7 1 0.000000047 -0.000000131 -0.000000032 8 1 -0.000000008 0.000000018 0.000000023 9 1 0.000000012 -0.000000001 -0.000000019 10 1 -0.000000027 -0.000000046 -0.000000022 11 1 -0.000000013 0.000000012 0.000000024 12 1 -0.000000087 -0.000000192 0.000000160 13 1 -0.000000050 0.000000125 -0.000000025 14 1 -0.000000006 0.000000199 -0.000000078 15 1 0.000000026 0.000000061 0.000000052 16 1 -0.000000094 0.000000000 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000769 RMS 0.000000282 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,6,D6,0 H,3,B9,2,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,5,B12,4,A11,3,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.38187612 B2=1.39745811 B3=1.38187628 B4=2.119229 B5=1.38293631 B6=1.10075296 B7=1.09887373 B8=1.10183073 B9=1.1018307 B10=1.09887375 B11=1.10075331 B12=1.10020528 B13=1.09962268 B14=1.09962234 B15=1.10020524 A1=121.18394472 A2=121.18392819 A3=99.34612362 A4=109.9412923 A5=121.24379503 A6=119.99880087 A7=119.64422169 A8=118.39329278 A9=119.99878297 A10=121.24383613 A11=90.17735121 A12=90.86383753 A13=120.00837084 A14=119.99018569 D1=-0.0001473 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0003,0.,-0.00000020,0.00000008,-0.00000003,-0.00000006,-0.00000005,0.0 0000009,0.,0.00000001|||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 17 00:16:44 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: DA_cyclohexene_am1_qst3.chk Charge = 0 Multiplicity = 1 C,0,-0.192449571,0.065181653,0.0786212471 C,0,-0.0705888945,0.1081926139,1.4544415968 C,0,1.1767348424,-0.0052657504,2.0742801828 C,0,2.3321677999,-0.1644642449,1.3331914133 C,0,1.8542744114,-1.9715275352,0.3345564889 C,0,0.6199159984,-1.85924456,-0.2788476902 H,0,0.5829496857,0.4904229569,-0.5768044957 H,0,-1.1858887106,-0.0245120848,-0.3824180017 H,0,-0.9742144517,0.0628100348,2.0832756246 H,0,1.2084181785,-0.1357230131,3.1679016754 H,0,3.2736700111,-0.4301630183,1.8336924269 H,0,2.4526780562,0.3203443037,0.3523265887 H,0,2.7746512959,-1.8889439288,-0.2625515355 H,0,1.9526141169,-2.5357329279,1.2732639086 H,0,-0.2634729386,-2.3341491386,0.1719947526 H,0,0.5585801804,-1.6873529625,-1.3638097919 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1008 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3975 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(4,11) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R11 R(5,13) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(12,14) 3.0423 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1192 calculate D2E/DX2 analytically ! ! R17 R(4,5) 2.1192 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.2438 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.9988 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 114.7432 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1839 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.6442 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.3933 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.1839 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 118.3933 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.6442 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 119.9988 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 121.2438 calculate D2E/DX2 analytically ! ! A12 A(11,4,12) 114.7432 calculate D2E/DX2 analytically ! ! A13 A(6,5,13) 119.9903 calculate D2E/DX2 analytically ! ! A14 A(6,5,14) 120.0083 calculate D2E/DX2 analytically ! ! A15 A(13,5,14) 115.2776 calculate D2E/DX2 analytically ! ! A16 A(5,6,15) 120.0084 calculate D2E/DX2 analytically ! ! A17 A(5,6,16) 119.9902 calculate D2E/DX2 analytically ! ! A18 A(15,6,16) 115.2777 calculate D2E/DX2 analytically ! ! A19 A(4,12,14) 45.4751 calculate D2E/DX2 analytically ! ! A20 A(5,14,12) 43.4974 calculate D2E/DX2 analytically ! ! A21 A(2,1,6) 99.3462 calculate D2E/DX2 analytically ! ! A22 A(6,1,7) 88.8736 calculate D2E/DX2 analytically ! ! A23 A(6,1,8) 101.6341 calculate D2E/DX2 analytically ! ! A24 A(3,4,5) 99.3461 calculate D2E/DX2 analytically ! ! A25 A(5,4,11) 101.6341 calculate D2E/DX2 analytically ! ! A26 A(5,4,12) 88.8737 calculate D2E/DX2 analytically ! ! A27 A(4,5,6) 109.9413 calculate D2E/DX2 analytically ! ! A28 A(4,5,13) 90.1774 calculate D2E/DX2 analytically ! ! A29 A(4,5,14) 90.8638 calculate D2E/DX2 analytically ! ! A30 A(1,6,5) 109.9413 calculate D2E/DX2 analytically ! ! A31 A(1,6,15) 90.8636 calculate D2E/DX2 analytically ! ! A32 A(1,6,16) 90.1774 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -34.6309 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,9) 155.6379 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 169.089 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.6422 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,10) -169.8563 calculate D2E/DX2 analytically ! ! D7 D(9,2,3,4) 169.856 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,10) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,11) -169.089 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,12) 34.6309 calculate D2E/DX2 analytically ! ! D11 D(10,3,4,11) 0.6422 calculate D2E/DX2 analytically ! ! D12 D(10,3,4,12) -155.6379 calculate D2E/DX2 analytically ! ! D13 D(3,4,12,14) -106.3983 calculate D2E/DX2 analytically ! ! D14 D(11,4,12,14) 96.1581 calculate D2E/DX2 analytically ! ! D15 D(13,5,6,15) 154.5077 calculate D2E/DX2 analytically ! ! D16 D(13,5,6,16) -0.0004 calculate D2E/DX2 analytically ! ! D17 D(14,5,6,15) -0.0002 calculate D2E/DX2 analytically ! ! D18 D(14,5,6,16) -154.5083 calculate D2E/DX2 analytically ! ! D19 D(6,5,14,12) -120.1095 calculate D2E/DX2 analytically ! ! D20 D(13,5,14,12) 84.2357 calculate D2E/DX2 analytically ! ! D21 D(4,12,14,5) 162.5724 calculate D2E/DX2 analytically ! ! D22 D(6,1,2,3) 59.7592 calculate D2E/DX2 analytically ! ! D23 D(6,1,2,9) -109.972 calculate D2E/DX2 analytically ! ! D24 D(2,1,6,5) -51.8341 calculate D2E/DX2 analytically ! ! D25 D(2,1,6,15) 70.6832 calculate D2E/DX2 analytically ! ! D26 D(2,1,6,16) -174.0329 calculate D2E/DX2 analytically ! ! D27 D(7,1,6,5) 69.6676 calculate D2E/DX2 analytically ! ! D28 D(7,1,6,15) -167.815 calculate D2E/DX2 analytically ! ! D29 D(7,1,6,16) -52.5312 calculate D2E/DX2 analytically ! ! D30 D(8,1,6,5) -175.285 calculate D2E/DX2 analytically ! ! D31 D(8,1,6,15) -52.7677 calculate D2E/DX2 analytically ! ! D32 D(8,1,6,16) 62.5161 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -59.7592 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,5) 109.972 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 51.8349 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,13) 174.0338 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -70.6825 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,6) 175.2858 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,13) -62.5153 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,14) 52.7685 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,6) -69.6669 calculate D2E/DX2 analytically ! ! D42 D(12,4,5,13) 52.532 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,14) 167.8158 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -0.0005 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,15) -103.183 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 102.3089 calculate D2E/DX2 analytically ! ! D47 D(13,5,6,1) -102.3097 calculate D2E/DX2 analytically ! ! D48 D(14,5,6,1) 103.1823 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192450 0.065182 0.078621 2 6 0 -0.070589 0.108193 1.454442 3 6 0 1.176735 -0.005266 2.074280 4 6 0 2.332168 -0.164464 1.333191 5 6 0 1.854274 -1.971528 0.334556 6 6 0 0.619916 -1.859245 -0.278848 7 1 0 0.582950 0.490423 -0.576804 8 1 0 -1.185889 -0.024512 -0.382418 9 1 0 -0.974214 0.062810 2.083276 10 1 0 1.208418 -0.135723 3.167902 11 1 0 3.273670 -0.430163 1.833692 12 1 0 2.452678 0.320344 0.352327 13 1 0 2.774651 -1.888944 -0.262552 14 1 0 1.952614 -2.535733 1.273264 15 1 0 -0.263473 -2.334149 0.171995 16 1 0 0.558580 -1.687353 -1.363810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381876 0.000000 3 C 2.421215 1.397458 0.000000 4 C 2.828494 2.421215 1.381876 0.000000 5 C 2.898753 3.047044 2.711436 2.119229 0.000000 6 C 2.119231 2.711438 3.047047 2.898751 1.382936 7 H 1.100753 2.167758 2.761619 2.671465 2.916855 8 H 1.098874 2.153034 3.408479 3.916583 3.680695 9 H 2.151697 1.101831 2.152045 3.398006 3.898320 10 H 3.398006 2.152045 1.101831 2.151697 3.437318 11 H 3.916583 3.408478 2.153034 1.098874 2.576412 12 H 2.671465 2.761619 2.167759 1.100753 2.368772 13 H 3.569131 3.877114 3.400347 2.390819 1.100205 14 H 3.576762 3.334144 2.765299 2.402201 1.099623 15 H 2.402197 2.765304 3.334154 3.576767 2.154710 16 H 2.390822 3.400350 3.877112 3.569120 2.155000 6 7 8 9 10 6 C 0.000000 7 H 2.368772 0.000000 8 H 2.576412 1.852494 0.000000 9 H 3.437321 3.111855 2.476303 0.000000 10 H 3.898326 3.847869 4.283672 2.445345 0.000000 11 H 3.680694 3.727995 4.996335 4.283671 2.476303 12 H 2.916849 2.094778 3.727995 3.847870 3.111855 13 H 2.155002 3.250184 4.379081 4.833864 4.158711 14 H 2.154709 3.802151 4.347150 3.996858 3.146987 15 H 1.099622 3.042259 2.548067 3.146992 3.996874 16 H 1.100205 2.315746 2.602180 4.158717 4.833865 11 12 13 14 15 11 H 0.000000 12 H 1.852494 0.000000 13 H 2.602172 2.315750 0.000000 14 H 2.548076 3.042263 1.858174 0.000000 15 H 4.347158 3.802148 3.101167 2.482835 0.000000 16 H 4.379071 3.250166 2.482817 3.101167 1.858174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383689 1.414248 0.512228 2 6 0 -1.255171 0.698728 -0.286604 3 6 0 -1.255171 -0.698730 -0.286602 4 6 0 -0.383687 -1.414246 0.512231 5 6 0 1.456035 -0.691468 -0.252063 6 6 0 1.456038 0.691468 -0.252057 7 1 0 -0.089438 1.047391 1.507462 8 1 0 -0.272157 2.498168 0.370099 9 1 0 -1.843173 1.222671 -1.057168 10 1 0 -1.843175 -1.222675 -1.057163 11 1 0 -0.272156 -2.498167 0.370105 12 1 0 -0.089433 -1.047387 1.507463 13 1 0 2.000813 -1.241414 0.529749 14 1 0 1.300885 -1.241413 -1.191562 15 1 0 1.300893 1.241422 -1.191551 16 1 0 2.000812 1.241403 0.529764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765449 3.8581594 2.4540402 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0022602332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: DA_cyclohexene_am1_qst3.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788170 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427501 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070865 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025939 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037710 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037602 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037506 Diff=-0.962D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037531 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037526 Diff=-0.537D-05 RMSDP= 0.633D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037520 Diff=-0.522D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037530 Diff= 0.950D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037525 Diff=-0.489D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037511 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037520 Diff= 0.873D-05 RMSDP= 0.554D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037519 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.682D-06 DiagD=F ESCF= 3.037518 Diff=-0.440D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.447D-06 DiagD=F ESCF= 3.037518 Diff= 0.248D-06 RMSDP= 0.996D-06. It= 18 PL= 0.421D-06 DiagD=F ESCF= 3.037518 Diff= 0.151D-07 RMSDP= 0.685D-06. It= 19 PL= 0.208D-06 DiagD=F ESCF= 3.037518 Diff=-0.235D-07 RMSDP= 0.519D-06. It= 20 PL= 0.151D-06 DiagD=F ESCF= 3.037518 Diff=-0.135D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.114D-06 DiagD=F ESCF= 3.037518 Diff=-0.752D-09 RMSDP= 0.114D-05. It= 22 PL= 0.497D-06 DiagD=F ESCF= 3.037518 Diff=-0.271D-09 RMSDP= 0.444D-06. It= 23 PL= 0.129D-06 DiagD=F ESCF= 3.037518 Diff= 0.549D-09 RMSDP= 0.335D-06. It= 24 PL= 0.974D-07 DiagD=F ESCF= 3.037518 Diff=-0.563D-09 RMSDP= 0.902D-06. It= 25 PL= 0.362D-07 DiagD=F ESCF= 3.037518 Diff=-0.237D-08 RMSDP= 0.363D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 42 J= 14 Difference= 6.3441936301D-05 Max difference between analytic and numerical forces: I= 14 Difference= 9.1357881483D-05 Energy= 0.111628933167 NIter= 26. Dipole moment= 0.214648 -0.000001 0.049759 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36485 -1.17075 -1.10547 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169126 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165096 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165096 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169126 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890073 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897621 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878544 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878544 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890073 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895388 0.000000 0.000000 0.000000 14 H 0.000000 0.892006 0.000000 0.000000 15 H 0.000000 0.000000 0.892006 0.000000 16 H 0.000000 0.000000 0.000000 0.895388 Mulliken atomic charges: 1 1 C -0.169126 2 C -0.165096 3 C -0.165096 4 C -0.169126 5 C -0.212146 6 C -0.212146 7 H 0.109927 8 H 0.102379 9 H 0.121456 10 H 0.121456 11 H 0.102379 12 H 0.109927 13 H 0.104612 14 H 0.107994 15 H 0.107994 16 H 0.104612 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043180 2 C -0.043640 3 C -0.043640 4 C 0.043180 5 C 0.000460 6 C 0.000460 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032825 2 C -0.168902 3 C -0.168907 4 C -0.032820 5 C -0.129080 6 C -0.129072 7 H 0.044911 8 H 0.067313 9 H 0.101543 10 H 0.101539 11 H 0.067314 12 H 0.044916 13 H 0.064618 14 H 0.052433 15 H 0.052435 16 H 0.064628 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079399 2 C -0.067359 3 C -0.067369 4 C 0.079410 5 C -0.012029 6 C -0.012008 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00004 Full mass-weighted force constant matrix: Low frequencies --- -955.7352 -6.7338 -6.0144 -1.2206 0.0521 0.1529 Low frequencies --- 1.2230 146.8799 246.7128 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3301507 1.4113770 1.2383061 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.7352 146.8798 246.7128 Red. masses -- 6.2240 1.9522 4.8566 Frc consts -- 3.3496 0.0248 0.1742 IR Inten -- 5.6207 0.2704 0.3426 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 2 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 3 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 4 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 5 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 6 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 7 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 8 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 9 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 10 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 11 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 12 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 13 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 14 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 15 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 16 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 4 5 6 A A A Frequencies -- 272.2455 389.6114 421.9902 Red. masses -- 2.8217 2.8254 2.0636 Frc consts -- 0.1232 0.2527 0.2165 IR Inten -- 0.4633 0.0434 2.4981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 2 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 0.03 -0.12 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 0.03 0.12 4 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 5 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 -0.02 -0.02 6 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 -0.02 0.02 7 1 -0.12 -0.12 0.14 0.01 0.47 0.02 -0.28 -0.02 0.12 8 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 9 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 0.39 0.00 -0.35 10 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 -0.39 0.00 0.35 11 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 -0.09 -0.01 -0.07 12 1 -0.12 0.12 0.14 0.01 -0.47 0.02 0.28 -0.02 -0.12 13 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 14 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 15 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 16 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 7 8 9 A A A Frequencies -- 505.9562 629.6090 685.2936 Red. masses -- 3.5562 2.0823 1.0991 Frc consts -- 0.5364 0.4863 0.3041 IR Inten -- 0.8552 0.5521 1.2979 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 3 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 4 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 5 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 6 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 7 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 8 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 9 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 10 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 11 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 12 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 13 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 14 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 15 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 16 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.3051 816.7953 876.0453 Red. masses -- 1.1442 1.2530 1.0229 Frc consts -- 0.3586 0.4925 0.4625 IR Inten -- 20.3169 0.3713 0.3646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 2 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 3 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 4 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 5 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 6 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 7 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 8 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 9 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 10 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 11 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 12 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 13 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 14 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 0.09 0.42 -0.26 15 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 0.09 -0.42 -0.26 16 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 13 14 15 A A A Frequencies -- 916.1345 923.0297 938.3215 Red. masses -- 1.2168 1.1505 1.0718 Frc consts -- 0.6017 0.5775 0.5560 IR Inten -- 2.5096 28.9895 0.9513 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.02 0.01 0.03 0.00 0.00 0.01 2 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 3 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 4 6 0.03 0.01 -0.05 -0.02 -0.01 0.03 0.00 0.00 -0.01 5 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 6 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 7 1 0.34 -0.20 -0.20 -0.24 0.01 0.09 -0.06 0.00 0.02 8 1 0.31 -0.05 -0.02 0.38 -0.05 -0.13 -0.01 0.01 0.03 9 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 0.01 0.02 0.03 10 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 -0.01 0.02 -0.03 11 1 0.31 0.05 -0.02 0.38 0.05 -0.13 0.01 0.01 -0.03 12 1 0.34 0.20 -0.20 -0.24 -0.01 0.09 0.06 0.00 -0.02 13 1 -0.28 -0.05 0.13 -0.09 0.01 0.05 0.42 0.03 -0.22 14 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 15 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.28 0.05 0.13 -0.09 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.0314 992.5502 1046.2839 Red. masses -- 1.4586 1.2840 1.0832 Frc consts -- 0.8321 0.7453 0.6986 IR Inten -- 4.6547 2.4605 1.3727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 2 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 3 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 4 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 6 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 7 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 8 1 0.15 -0.02 -0.06 0.27 0.11 0.42 -0.27 0.06 0.16 9 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 10 1 0.49 0.05 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 11 1 -0.15 -0.02 0.06 0.27 -0.11 0.42 0.27 0.06 -0.16 12 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 13 1 0.01 0.02 0.00 0.12 0.03 -0.05 -0.32 -0.07 0.17 14 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 15 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 16 1 -0.01 0.02 0.00 0.12 -0.03 -0.05 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5161 1100.5711 1101.0601 Red. masses -- 1.5748 1.2069 1.3598 Frc consts -- 1.0993 0.8613 0.9713 IR Inten -- 0.1024 35.2428 0.0440 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 2 6 0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 3 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 4 6 -0.04 0.09 0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 5 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 6 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 -0.08 0.01 0.02 7 1 -0.37 -0.22 -0.02 -0.34 0.05 0.10 0.24 -0.19 -0.15 8 1 0.21 0.11 0.36 -0.27 0.04 0.12 0.38 0.00 0.01 9 1 0.01 -0.21 -0.02 0.01 -0.05 -0.01 0.00 -0.14 -0.04 10 1 -0.01 -0.21 0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 11 1 -0.21 0.11 -0.36 -0.26 -0.04 0.12 -0.38 0.00 -0.01 12 1 0.37 -0.22 0.02 -0.34 -0.05 0.10 -0.24 -0.19 0.15 13 1 0.12 0.04 -0.06 -0.31 -0.09 0.15 -0.28 -0.10 0.13 14 1 0.20 0.01 -0.04 -0.35 -0.11 0.11 -0.31 -0.04 0.08 15 1 -0.20 0.01 0.04 -0.35 0.11 0.11 0.30 -0.04 -0.07 16 1 -0.12 0.04 0.06 -0.31 0.09 0.15 0.27 -0.10 -0.13 22 23 24 A A A Frequencies -- 1170.4250 1208.2109 1267.8647 Red. masses -- 1.4782 1.1964 1.1693 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0806 0.2403 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 2 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 4 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 5 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 8 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 9 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 10 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 11 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 12 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 13 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 14 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 15 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 16 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.5813 1370.7787 1393.0605 Red. masses -- 1.1953 1.2501 1.1028 Frc consts -- 1.2903 1.3840 1.2609 IR Inten -- 0.0217 0.4066 0.7617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 0.02 0.02 0.03 2 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 0.03 0.03 0.03 3 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 -0.03 0.03 -0.03 4 6 -0.02 0.02 -0.04 0.04 0.00 0.04 -0.02 0.02 -0.03 5 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 0.03 0.00 6 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 0.03 0.00 7 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 -0.13 -0.39 -0.09 8 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 -0.21 -0.02 -0.40 9 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 -0.03 -0.12 -0.03 10 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 0.03 -0.12 0.03 11 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 0.21 -0.02 0.40 12 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 0.13 -0.39 0.09 13 1 0.08 0.39 0.16 -0.02 0.25 0.17 -0.02 -0.18 -0.13 14 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 0.07 -0.17 0.10 15 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 -0.07 -0.17 -0.10 16 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 0.02 -0.18 0.13 28 29 30 A A A Frequencies -- 1395.4496 1484.1089 1540.7030 Red. masses -- 1.1155 1.8381 3.8010 Frc consts -- 1.2799 2.3854 5.3160 IR Inten -- 0.2638 0.9762 3.6637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 2 6 -0.01 -0.02 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 3 6 0.01 -0.02 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 4 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 5 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 6 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 7 1 0.08 0.19 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 8 1 0.11 0.01 0.19 -0.20 0.03 -0.43 -0.21 0.00 -0.09 9 1 0.02 0.07 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 10 1 -0.02 0.07 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 11 1 -0.11 0.01 -0.19 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 12 1 -0.08 0.19 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 13 1 -0.03 -0.35 -0.26 -0.05 0.04 0.10 0.08 -0.11 -0.33 14 1 0.16 -0.37 0.21 -0.08 0.04 -0.04 0.28 -0.12 0.18 15 1 -0.16 -0.37 -0.21 -0.08 -0.04 -0.04 0.28 0.12 0.18 16 1 0.03 -0.35 0.26 -0.05 -0.04 0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.6306 1720.5332 3144.4530 Red. masses -- 6.6536 8.8713 1.0979 Frc consts -- 11.1916 15.4726 6.3956 IR Inten -- 3.8793 0.0626 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 2 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 3 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 4 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 5 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 6 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 7 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.16 8 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 9 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 10 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 11 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 12 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 13 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 14 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 15 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1556 3150.5712 3173.9880 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3903 6.3816 6.5794 IR Inten -- 3.0498 0.8357 7.6571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 3 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 6 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 7 1 0.16 -0.18 0.52 0.14 -0.16 0.46 0.00 0.00 -0.01 8 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 9 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 10 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.04 0.03 0.05 11 1 -0.04 0.30 0.02 0.04 -0.27 -0.02 0.01 -0.05 -0.01 12 1 0.16 0.18 0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 13 1 -0.02 0.03 -0.04 -0.08 0.08 -0.11 -0.28 0.30 -0.40 14 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.12 -0.05 -0.22 -0.33 15 1 0.00 0.02 -0.02 0.02 -0.07 0.12 -0.05 0.22 -0.33 16 1 -0.02 -0.03 -0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.4080 3183.2215 3187.0967 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4430 6.4829 6.2886 IR Inten -- 12.2532 42.1806 18.2946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 2 6 -0.03 0.02 -0.03 0.03 -0.02 0.04 0.00 0.00 0.00 3 6 0.03 0.02 0.03 0.03 0.02 0.04 0.00 0.00 0.00 4 6 0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 7 1 0.08 -0.08 0.26 -0.07 0.07 -0.22 0.02 -0.02 0.06 8 1 -0.03 -0.21 0.02 0.01 0.09 0.00 0.01 0.07 -0.01 9 1 0.33 -0.29 0.42 -0.35 0.31 -0.45 0.04 -0.04 0.06 10 1 -0.33 -0.29 -0.42 -0.35 -0.31 -0.45 0.04 0.04 0.06 11 1 0.03 -0.21 -0.02 0.01 -0.09 0.00 0.01 -0.07 -0.01 12 1 -0.08 -0.08 -0.26 -0.07 -0.07 -0.22 0.02 0.02 0.06 13 1 0.00 0.00 0.00 -0.05 0.05 -0.07 -0.19 0.18 -0.29 14 1 0.00 -0.01 -0.02 0.01 0.02 0.04 0.09 0.28 0.49 15 1 0.00 -0.01 0.03 0.01 -0.02 0.04 0.09 -0.28 0.49 16 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.9431 3198.0137 3198.5486 Red. masses -- 1.0515 1.0550 1.0507 Frc consts -- 6.3280 6.3570 6.3335 IR Inten -- 1.3298 4.4211 41.6206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 5 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 6 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 7 1 0.07 -0.10 0.24 0.08 -0.12 0.29 -0.07 0.09 -0.22 8 1 0.05 0.44 -0.06 0.06 0.61 -0.09 -0.04 -0.39 0.06 9 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 10 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 11 1 -0.05 0.44 0.06 0.06 -0.61 -0.09 0.04 -0.39 -0.06 12 1 -0.07 -0.10 -0.24 0.08 0.12 0.29 0.07 0.09 0.22 13 1 0.15 -0.15 0.23 0.04 -0.04 0.06 0.18 -0.17 0.26 14 1 -0.06 -0.17 -0.31 -0.01 -0.03 -0.05 -0.06 -0.19 -0.33 15 1 0.06 -0.17 0.31 -0.01 0.03 -0.05 0.06 -0.19 0.33 16 1 -0.15 -0.15 -0.23 0.04 0.04 0.06 -0.18 -0.17 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.36666 467.77259 735.41633 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37654 3.85816 2.45404 1 imaginary frequencies ignored. Zero-point vibrational energy 371803.5 (Joules/Mol) 88.86317 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.33 354.96 391.70 560.56 607.15 (Kelvin) 727.96 905.87 985.98 1049.31 1175.18 1260.43 1318.11 1328.03 1350.03 1415.80 1428.06 1505.37 1566.13 1583.47 1584.18 1683.98 1738.34 1824.17 1947.50 1972.24 2004.30 2007.74 2135.30 2216.73 2431.00 2475.46 4524.16 4530.93 4532.96 4566.66 4567.26 4579.94 4585.52 4598.24 4601.22 4601.99 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112350 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.927 10.995 Vibration 1 0.617 1.906 2.712 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.210158D-51 -51.677454 -118.991736 Total V=0 0.288153D+14 13.459623 30.991927 Vib (Bot) 0.533305D-64 -64.273024 -147.994107 Vib (Bot) 1 0.138174D+01 0.140427 0.323344 Vib (Bot) 2 0.792314D+00 -0.101103 -0.232797 Vib (Bot) 3 0.709064D+00 -0.149314 -0.343809 Vib (Bot) 4 0.460923D+00 -0.336371 -0.774523 Vib (Bot) 5 0.415465D+00 -0.381466 -0.878358 Vib (Bot) 6 0.323115D+00 -0.490642 -1.129746 Vib (V=0) 0.731229D+01 0.864053 1.989557 Vib (V=0) 1 0.196942D+01 0.294339 0.677741 Vib (V=0) 2 0.143689D+01 0.157423 0.362481 Vib (V=0) 3 0.136762D+01 0.135967 0.313075 Vib (V=0) 4 0.118004D+01 0.071896 0.165546 Vib (V=0) 5 0.115009D+01 0.060730 0.139836 Vib (V=0) 6 0.109532D+01 0.039540 0.091045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129772 11.811737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000029 0.000000020 0.000000078 2 6 0.000000091 0.000000044 0.000000046 3 6 0.000000013 0.000000023 -0.000000166 4 6 -0.000000068 0.000000101 -0.000000034 5 6 0.000000197 -0.000000313 0.000000231 6 6 -0.000000033 0.000000117 -0.000000169 7 1 0.000000015 -0.000000024 -0.000000025 8 1 -0.000000013 0.000000020 0.000000026 9 1 0.000000009 0.000000021 -0.000000020 10 1 -0.000000019 -0.000000025 -0.000000024 11 1 -0.000000013 0.000000017 0.000000032 12 1 -0.000000062 -0.000000091 0.000000201 13 1 -0.000000053 0.000000058 -0.000000054 14 1 -0.000000008 0.000000117 -0.000000114 15 1 0.000000044 -0.000000018 0.000000028 16 1 -0.000000072 -0.000000068 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000313 RMS 0.000000092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000167 RMS 0.000000044 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08973 0.00152 0.00936 0.01043 0.01114 Eigenvalues --- 0.01559 0.01732 0.02035 0.02379 0.02521 Eigenvalues --- 0.02803 0.03131 0.03297 0.03452 0.04106 Eigenvalues --- 0.04354 0.04648 0.04834 0.05177 0.05417 Eigenvalues --- 0.05699 0.06293 0.06704 0.08518 0.11363 Eigenvalues --- 0.11609 0.11665 0.15539 0.26787 0.34582 Eigenvalues --- 0.34615 0.34669 0.35378 0.35824 0.36061 Eigenvalues --- 0.36816 0.37022 0.37211 0.46125 0.60095 Eigenvalues --- 0.60352 0.722261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12829 -0.00810 -0.00133 0.13242 0.00265 R6 R7 R8 R9 R10 1 -0.12658 0.00205 -0.00046 -0.01263 -0.15245 R11 R12 R13 R14 R15 1 -0.00486 -0.00929 -0.00462 -0.00611 0.07750 R16 R17 A1 A2 A3 1 0.58911 0.52948 0.03297 0.02986 0.00077 A4 A5 A6 A7 A8 1 0.03512 0.01134 -0.04388 0.02957 -0.04072 A9 A10 A11 A12 A13 1 0.01327 0.02426 0.02531 0.00202 0.04069 A14 A15 A16 A17 A18 1 0.03235 -0.01160 0.03676 0.05094 -0.01453 A19 A20 A21 A22 A23 1 0.12339 0.10667 -0.03128 -0.10941 -0.02244 A24 A25 A26 A27 A28 1 -0.01497 -0.01648 -0.10184 -0.00789 -0.05775 A29 A30 A31 A32 D1 1 -0.08508 -0.01444 -0.08645 -0.07845 0.15553 D2 D3 D4 D5 D6 1 0.14317 -0.02392 -0.03628 -0.00682 -0.02171 D7 D8 D9 D10 D11 1 0.01078 -0.00411 0.00344 -0.14245 0.01316 D12 D13 D14 D15 D16 1 -0.13273 0.08082 -0.06254 0.16265 -0.02050 D17 D18 D19 D20 D21 1 0.00874 -0.17442 0.05761 -0.10155 0.00205 D22 D23 D24 D25 D26 1 0.01303 0.00066 0.01602 0.01456 -0.00231 D27 D28 D29 D30 D31 1 0.02729 0.02583 0.00896 0.00255 0.00108 D32 D33 D34 D35 D36 1 -0.01578 -0.01746 -0.00774 -0.02150 -0.00390 D37 D38 D39 D40 D41 1 -0.01745 -0.00625 0.01134 -0.00221 -0.02763 D42 D43 D44 D45 D46 1 -0.01004 -0.02358 0.00481 0.10500 -0.07816 D47 D48 1 0.06246 -0.09145 Angle between quadratic step and forces= 77.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 0.00000 0.00000 0.00000 0.00000 2.61137 R2 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 R3 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R4 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R5 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R6 2.61137 0.00000 0.00000 0.00000 0.00000 2.61137 R7 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R8 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R9 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 R10 2.61337 0.00000 0.00000 0.00000 0.00000 2.61337 R11 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R12 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R13 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R14 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R15 5.74904 0.00000 0.00000 -0.00001 -0.00001 5.74904 R16 4.00477 0.00000 0.00000 0.00000 0.00000 4.00476 R17 4.00476 0.00000 0.00000 0.00000 0.00000 4.00476 A1 2.11610 0.00000 0.00000 0.00000 0.00000 2.11610 A2 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A3 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A4 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A5 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 A6 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A7 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A8 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A9 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 A10 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A11 2.11610 0.00000 0.00000 0.00000 0.00000 2.11610 A12 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A13 2.09423 0.00000 0.00000 0.00000 0.00000 2.09422 A14 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A15 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A16 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A17 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A18 2.01197 0.00000 0.00000 0.00000 0.00000 2.01197 A19 0.79369 0.00000 0.00000 0.00000 0.00000 0.79369 A20 0.75917 0.00000 0.00000 0.00000 0.00000 0.75918 A21 1.73392 0.00000 0.00000 0.00000 0.00000 1.73392 A22 1.55114 0.00000 0.00000 0.00000 0.00000 1.55114 A23 1.77385 0.00000 0.00000 0.00000 0.00000 1.77385 A24 1.73392 0.00000 0.00000 0.00000 0.00000 1.73392 A25 1.77385 0.00000 0.00000 0.00000 0.00000 1.77385 A26 1.55114 0.00000 0.00000 0.00000 0.00000 1.55114 A27 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A28 1.57389 0.00000 0.00000 0.00000 0.00000 1.57389 A29 1.58587 0.00000 0.00000 0.00000 0.00000 1.58587 A30 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A31 1.58587 0.00000 0.00000 0.00000 0.00000 1.58587 A32 1.57389 0.00000 0.00000 0.00000 0.00000 1.57389 D1 -0.60442 0.00000 0.00000 0.00000 0.00000 -0.60442 D2 2.71639 0.00000 0.00000 0.00000 0.00000 2.71639 D3 2.95116 0.00000 0.00000 0.00000 0.00000 2.95116 D4 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.96455 0.00000 0.00000 0.00000 0.00000 -2.96455 D7 2.96455 0.00000 0.00000 0.00000 0.00000 2.96455 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.95116 0.00000 0.00000 0.00000 0.00000 -2.95116 D10 0.60442 0.00000 0.00000 0.00000 0.00000 0.60442 D11 0.01121 0.00000 0.00000 0.00000 0.00000 0.01121 D12 -2.71639 0.00000 0.00000 0.00000 0.00000 -2.71639 D13 -1.85700 0.00000 0.00000 0.00000 0.00000 -1.85700 D14 1.67828 0.00000 0.00000 0.00000 0.00000 1.67827 D15 2.69667 0.00000 0.00000 0.00000 0.00000 2.69667 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.69668 0.00000 0.00000 0.00001 0.00001 -2.69667 D19 -2.09631 0.00000 0.00000 0.00000 0.00000 -2.09631 D20 1.47019 0.00000 0.00000 0.00000 0.00000 1.47019 D21 2.83742 0.00000 0.00000 -0.00001 -0.00001 2.83742 D22 1.04299 0.00000 0.00000 0.00000 0.00000 1.04299 D23 -1.91937 0.00000 0.00000 0.00000 0.00000 -1.91937 D24 -0.90468 0.00000 0.00000 -0.00001 -0.00001 -0.90468 D25 1.23366 0.00000 0.00000 -0.00001 -0.00001 1.23365 D26 -3.03745 0.00000 0.00000 -0.00001 -0.00001 -3.03745 D27 1.21593 0.00000 0.00000 -0.00001 -0.00001 1.21592 D28 -2.92892 0.00000 0.00000 -0.00001 -0.00001 -2.92893 D29 -0.91684 0.00000 0.00000 -0.00001 -0.00001 -0.91685 D30 -3.05930 0.00000 0.00000 -0.00001 -0.00001 -3.05931 D31 -0.92097 0.00000 0.00000 -0.00001 -0.00001 -0.92098 D32 1.09111 0.00000 0.00000 -0.00001 -0.00001 1.09111 D33 -1.04299 0.00000 0.00000 0.00000 0.00000 -1.04299 D34 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 D35 0.90469 0.00000 0.00000 -0.00001 -0.00001 0.90468 D36 3.03746 0.00000 0.00000 -0.00001 -0.00001 3.03745 D37 -1.23364 0.00000 0.00000 -0.00001 -0.00001 -1.23365 D38 3.05931 0.00000 0.00000 -0.00001 -0.00001 3.05931 D39 -1.09110 0.00000 0.00000 -0.00001 -0.00001 -1.09110 D40 0.92098 0.00000 0.00000 -0.00001 -0.00001 0.92098 D41 -1.21592 0.00000 0.00000 -0.00001 -0.00001 -1.21592 D42 0.91686 0.00000 0.00000 -0.00001 -0.00001 0.91685 D43 2.92894 0.00000 0.00000 -0.00001 -0.00001 2.92893 D44 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D45 -1.80088 0.00000 0.00000 0.00001 0.00001 -1.80088 D46 1.78563 0.00000 0.00000 0.00001 0.00001 1.78563 D47 -1.78564 0.00000 0.00000 0.00001 0.00001 -1.78564 D48 1.80087 0.00000 0.00000 0.00000 0.00000 1.80088 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.710016D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0989 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3975 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,10) 1.1018 -DE/DX = 0.0 ! ! R8 R(4,11) 1.0989 -DE/DX = 0.0 ! ! R9 R(4,12) 1.1008 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3829 -DE/DX = 0.0 ! ! R11 R(5,13) 1.1002 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0996 -DE/DX = 0.0 ! ! R13 R(6,15) 1.0996 -DE/DX = 0.0 ! ! R14 R(6,16) 1.1002 -DE/DX = 0.0 ! ! R15 R(12,14) 3.0423 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1192 -DE/DX = 0.0 ! ! R17 R(4,5) 2.1192 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2438 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.9988 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.7432 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1839 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6442 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.3933 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1839 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.3933 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.6442 -DE/DX = 0.0 ! ! A10 A(3,4,11) 119.9988 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.2438 -DE/DX = 0.0 ! ! A12 A(11,4,12) 114.7432 -DE/DX = 0.0 ! ! A13 A(6,5,13) 119.9903 -DE/DX = 0.0 ! ! A14 A(6,5,14) 120.0083 -DE/DX = 0.0 ! ! A15 A(13,5,14) 115.2776 -DE/DX = 0.0 ! ! A16 A(5,6,15) 120.0084 -DE/DX = 0.0 ! ! A17 A(5,6,16) 119.9902 -DE/DX = 0.0 ! ! A18 A(15,6,16) 115.2777 -DE/DX = 0.0 ! ! A19 A(4,12,14) 45.4751 -DE/DX = 0.0 ! ! A20 A(5,14,12) 43.4974 -DE/DX = 0.0 ! ! A21 A(2,1,6) 99.3462 -DE/DX = 0.0 ! ! A22 A(6,1,7) 88.8736 -DE/DX = 0.0 ! ! A23 A(6,1,8) 101.6341 -DE/DX = 0.0 ! ! A24 A(3,4,5) 99.3461 -DE/DX = 0.0 ! ! A25 A(5,4,11) 101.6341 -DE/DX = 0.0 ! ! A26 A(5,4,12) 88.8737 -DE/DX = 0.0 ! ! A27 A(4,5,6) 109.9413 -DE/DX = 0.0 ! ! A28 A(4,5,13) 90.1774 -DE/DX = 0.0 ! ! A29 A(4,5,14) 90.8638 -DE/DX = 0.0 ! ! A30 A(1,6,5) 109.9413 -DE/DX = 0.0 ! ! A31 A(1,6,15) 90.8636 -DE/DX = 0.0 ! ! A32 A(1,6,16) 90.1774 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -34.6309 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 155.6379 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 169.089 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.6422 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -169.8563 -DE/DX = 0.0 ! ! D7 D(9,2,3,4) 169.856 -DE/DX = 0.0 ! ! D8 D(9,2,3,10) -0.0001 -DE/DX = 0.0 ! ! D9 D(2,3,4,11) -169.089 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 34.6309 -DE/DX = 0.0 ! ! D11 D(10,3,4,11) 0.6422 -DE/DX = 0.0 ! ! D12 D(10,3,4,12) -155.6379 -DE/DX = 0.0 ! ! D13 D(3,4,12,14) -106.3983 -DE/DX = 0.0 ! ! D14 D(11,4,12,14) 96.1581 -DE/DX = 0.0 ! ! D15 D(13,5,6,15) 154.5077 -DE/DX = 0.0 ! ! D16 D(13,5,6,16) -0.0004 -DE/DX = 0.0 ! ! D17 D(14,5,6,15) -0.0002 -DE/DX = 0.0 ! ! D18 D(14,5,6,16) -154.5083 -DE/DX = 0.0 ! ! D19 D(6,5,14,12) -120.1095 -DE/DX = 0.0 ! ! D20 D(13,5,14,12) 84.2357 -DE/DX = 0.0 ! ! D21 D(4,12,14,5) 162.5724 -DE/DX = 0.0 ! ! D22 D(6,1,2,3) 59.7592 -DE/DX = 0.0 ! ! D23 D(6,1,2,9) -109.972 -DE/DX = 0.0 ! ! D24 D(2,1,6,5) -51.8341 -DE/DX = 0.0 ! ! D25 D(2,1,6,15) 70.6832 -DE/DX = 0.0 ! ! D26 D(2,1,6,16) -174.0329 -DE/DX = 0.0 ! ! D27 D(7,1,6,5) 69.6676 -DE/DX = 0.0 ! ! D28 D(7,1,6,15) -167.815 -DE/DX = 0.0 ! ! D29 D(7,1,6,16) -52.5312 -DE/DX = 0.0 ! ! D30 D(8,1,6,5) -175.285 -DE/DX = 0.0 ! ! D31 D(8,1,6,15) -52.7677 -DE/DX = 0.0 ! ! D32 D(8,1,6,16) 62.5161 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -59.7592 -DE/DX = 0.0 ! ! D34 D(10,3,4,5) 109.972 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 51.8349 -DE/DX = 0.0 ! ! D36 D(3,4,5,13) 174.0338 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -70.6825 -DE/DX = 0.0 ! ! D38 D(11,4,5,6) 175.2858 -DE/DX = 0.0 ! ! D39 D(11,4,5,13) -62.5153 -DE/DX = 0.0 ! ! D40 D(11,4,5,14) 52.7685 -DE/DX = 0.0 ! ! D41 D(12,4,5,6) -69.6669 -DE/DX = 0.0 ! ! D42 D(12,4,5,13) 52.532 -DE/DX = 0.0 ! ! D43 D(12,4,5,14) 167.8158 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -0.0005 -DE/DX = 0.0 ! ! D45 D(4,5,6,15) -103.183 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 102.3089 -DE/DX = 0.0 ! ! D47 D(13,5,6,1) -102.3097 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 17 00:16:54 2010.