Entering Link 1 = C:\G03W\l1.exe PID= 2924. 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 19-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\Anti Gauche Opts\failed.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.00828 0.20293 0.15077 C 1.88414 -0.44289 -0.18101 C 0.56347 0.21432 -0.49088 C -0.56355 -0.21469 0.49099 C -1.88407 0.4429 0.18114 C -3.00828 -0.2026 -0.15094 H 3.93192 -0.3245 0.37005 H 1.89015 -1.5335 -0.22899 H -1.88983 1.53352 0.22914 H -3.04761 -1.288 -0.21183 H -3.9317 0.32514 -0.37037 H 3.0474 1.28835 0.21152 H 0.24492 -0.04676 -1.51113 H 0.67533 1.3068 -0.4643 H -0.67556 -1.30715 0.46426 H -0.245 0.04622 1.51125 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56355 -0.21469 0.49099 C -1.88407 0.4429 0.18114 C -3.00828 -0.2026 -0.15094 C 3.00828 0.20293 0.15077 C 1.88414 -0.44289 -0.18101 C 0.56347 0.21432 -0.49088 H -0.245 0.04622 1.51125 H -1.88983 1.53352 0.22914 H 1.89015 -1.5335 -0.22899 H 0.67533 1.3068 -0.4643 H 0.24492 -0.04676 -1.51113 H -0.67556 -1.30715 0.46426 H -3.9317 0.32514 -0.37037 H -3.04761 -1.288 -0.21183 H 3.0474 1.28835 0.21152 H 3.93192 -0.3245 0.37005 Iteration 1 RMS(Cart)= 0.14977280 RMS(Int)= 0.66686086 Iteration 2 RMS(Cart)= 0.14041388 RMS(Int)= 0.59030408 Iteration 3 RMS(Cart)= 0.12352755 RMS(Int)= 0.51911658 Iteration 4 RMS(Cart)= 0.09600939 RMS(Int)= 0.45462157 Iteration 5 RMS(Cart)= 0.08237503 RMS(Int)= 0.39521800 Iteration 6 RMS(Cart)= 0.07595509 RMS(Int)= 0.33994556 Iteration 7 RMS(Cart)= 0.07178452 RMS(Int)= 0.28870678 Iteration 8 RMS(Cart)= 0.06809806 RMS(Int)= 0.24205728 Iteration 9 RMS(Cart)= 0.06385407 RMS(Int)= 0.20149688 Iteration 10 RMS(Cart)= 0.05757516 RMS(Int)= 0.16838052 Iteration 11 RMS(Cart)= 0.05173584 RMS(Int)= 0.14332260 Iteration 12 RMS(Cart)= 0.04221058 RMS(Int)= 0.12713101 Iteration 13 RMS(Cart)= 0.02794279 RMS(Int)= 0.11637624 Iteration 14 RMS(Cart)= 0.02765232 RMS(Int)= 0.10865976 Iteration 15 RMS(Cart)= 0.02668729 RMS(Int)= 0.10390543 Iteration 16 RMS(Cart)= 0.02509941 RMS(Int)= 0.10196257 Iteration 17 RMS(Cart)= 0.00772412 RMS(Int)= 0.10188535 Iteration 18 RMS(Cart)= 0.00042801 RMS(Int)= 0.10188852 Iteration 19 RMS(Cart)= 0.00013300 RMS(Int)= 0.10188849 Iteration 20 RMS(Cart)= 0.00004429 RMS(Int)= 0.10188812 Iteration 21 RMS(Cart)= 0.00001585 RMS(Int)= 0.10188789 Iteration 22 RMS(Cart)= 0.00000585 RMS(Int)= 0.10188778 Iteration 23 RMS(Cart)= 0.00000219 RMS(Int)= 0.10188773 Iteration 24 RMS(Cart)= 0.00000082 RMS(Int)= 0.10188771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3844 1.3382 1.5074 estimate D2E/DX2 ! ! R2 R(1,7) 1.0931 1.086 1.1002 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0878 1.0985 estimate D2E/DX2 ! ! R4 R(2,3) 1.3844 1.5074 1.3382 estimate D2E/DX2 ! ! R5 R(2,8) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R6 R(3,4) 3.8242 1.5551 6.0378 estimate D2E/DX2 ! ! R7 R(3,13) 1.0931 1.1002 1.086 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.0985 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.3844 1.5074 1.3382 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.0985 1.0878 estimate D2E/DX2 ! ! R11 R(4,16) 1.0931 1.1002 1.086 estimate D2E/DX2 ! ! R12 R(5,6) 1.3844 1.3382 1.5074 estimate D2E/DX2 ! ! R13 R(5,9) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0878 1.0985 estimate D2E/DX2 ! ! R15 R(6,11) 1.0931 1.086 1.1002 estimate D2E/DX2 ! ! R16 R(1,6) 3.8242 6.0378 1.5551 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.3262 122.014 109.9259 estimate D2E/DX2 ! ! A2 A(2,1,12) 130.4949 121.7071 109.8477 estimate D2E/DX2 ! ! A3 A(7,1,12) 112.8068 116.2784 106.7338 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6345 125.208 125.2067 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.1532 119.235 115.5568 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1506 115.5537 119.233 estimate D2E/DX2 ! ! A7 A(2,3,4) 55.0429 112.6372 28.1228 estimate D2E/DX2 ! ! A8 A(2,3,13) 112.3274 109.9277 122.0103 estimate D2E/DX2 ! ! A9 A(2,3,14) 130.4894 109.841 121.7047 estimate D2E/DX2 ! ! A10 A(4,3,13) 137.6155 108.0707 145.5662 estimate D2E/DX2 ! ! A11 A(4,3,14) 100.4645 109.4441 96.0751 estimate D2E/DX2 ! ! A12 A(13,3,14) 112.8094 106.7329 116.2845 estimate D2E/DX2 ! ! A13 A(3,4,5) 55.0348 112.6282 28.1304 estimate D2E/DX2 ! ! A14 A(3,4,15) 100.4584 109.4441 96.064 estimate D2E/DX2 ! ! A15 A(3,4,16) 137.6317 108.0744 145.5873 estimate D2E/DX2 ! ! A16 A(5,4,15) 130.495 109.8477 121.7071 estimate D2E/DX2 ! ! A17 A(5,4,16) 112.3262 109.9259 122.014 estimate D2E/DX2 ! ! A18 A(15,4,16) 112.8068 106.7338 116.2784 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.6345 125.2067 125.208 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.1532 115.5568 119.235 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.1506 119.233 115.5537 estimate D2E/DX2 ! ! A22 A(5,6,10) 130.4893 121.7047 109.841 estimate D2E/DX2 ! ! A23 A(5,6,11) 112.3275 122.0103 109.9277 estimate D2E/DX2 ! ! A24 A(10,6,11) 112.8095 116.2845 106.7329 estimate D2E/DX2 ! ! A25 A(2,1,6) 55.0348 28.1304 112.6282 estimate D2E/DX2 ! ! A26 A(6,1,7) 137.6317 145.5873 108.0744 estimate D2E/DX2 ! ! A27 A(6,1,12) 100.4583 96.064 109.4441 estimate D2E/DX2 ! ! A28 A(1,6,5) 55.0429 28.1228 112.6372 estimate D2E/DX2 ! ! A29 A(1,6,10) 100.4644 96.0751 109.4441 estimate D2E/DX2 ! ! A30 A(1,6,11) 137.6155 145.5662 108.0707 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -155.8451 179.6155 -120.6199 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.0372 0.312 60.0697 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.4617 -0.6449 -3.4616 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -178.5794 -179.9484 177.2281 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -70.7495 -118.8157 -26.2351 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 155.8438 120.6087 -179.6034 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.464 3.4543 0.6543 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 106.3682 60.5107 153.052 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.0384 -60.0649 -0.3164 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 178.5818 -177.2194 179.9413 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 179.9748 179.9858 179.9626 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -47.4377 -57.5185 -22.7717 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 94.4955 58.3559 137.7689 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -94.5216 -58.3788 -137.8003 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 38.0659 64.1169 19.4653 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 179.9991 179.9912 -179.994 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 47.4023 57.4924 22.7274 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 179.9899 179.9882 179.9931 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -38.077 -64.1375 -19.4663 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 70.727 118.807 26.209 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -106.3907 -60.5034 -153.0945 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.4617 -3.4616 -0.6449 estimate D2E/DX2 ! ! D23 D(15,4,5,9) -178.5794 177.2281 -179.9484 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -155.8451 -120.6199 179.6155 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.0372 60.0697 0.312 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.464 0.6543 3.4543 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 155.8438 -179.6034 120.6087 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 178.5818 179.9413 -177.2194 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.0384 -0.3164 -60.0649 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 70.727 26.209 118.807 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -106.3908 -153.0945 -60.5034 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 179.9748 179.9626 179.9858 estimate D2E/DX2 ! ! D33 D(2,1,6,10) 47.4024 22.7274 57.4924 estimate D2E/DX2 ! ! D34 D(2,1,6,11) -94.5216 -137.8003 -58.3788 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 94.4954 137.7689 58.3559 estimate D2E/DX2 ! ! D36 D(7,1,6,10) -38.077 -19.4663 -64.1375 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 179.9991 -179.994 179.9912 estimate D2E/DX2 ! ! D38 D(12,1,6,5) -47.4378 -22.7717 -57.5185 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 179.9899 179.9931 179.9882 estimate D2E/DX2 ! ! D40 D(12,1,6,11) 38.0659 19.4653 64.1169 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -70.7495 -26.2351 -118.8157 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 106.3682 153.052 60.5107 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892572 0.180158 0.205921 2 6 0 1.264972 -0.407773 -0.878987 3 6 0 0.551284 0.341428 -1.798685 4 6 0 -0.551567 -0.341821 1.798761 5 6 0 -1.264891 0.407775 0.879062 6 6 0 -1.892320 -0.179737 -0.206138 7 1 0 2.725028 -0.421342 0.580203 8 1 0 1.294748 -1.493760 -0.986315 9 1 0 -1.294509 1.493743 0.986625 10 1 0 -1.960714 -1.229367 -0.503823 11 1 0 -2.724591 0.422004 -0.580479 12 1 0 1.960865 1.229846 0.503417 13 1 0 0.482195 -0.151643 -2.771827 14 1 0 0.381558 1.419765 -1.856976 15 1 0 -0.381982 -1.420188 1.856882 16 1 0 -0.482623 0.151005 2.772024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384403 0.000000 3 C 2.417335 1.384377 0.000000 4 C 2.963683 3.236433 3.824229 0.000000 5 C 3.236433 3.186858 3.236236 1.384403 0.000000 6 C 3.824229 3.236236 2.962941 2.417335 1.384377 7 H 1.093102 2.064263 3.311508 3.496753 4.086099 8 H 2.140286 1.091684 2.140234 3.534472 3.694214 9 H 3.534472 3.694214 3.534506 2.140286 1.091684 10 H 4.163930 3.349749 3.233295 2.841711 2.253170 11 H 4.689894 4.085860 3.495980 3.311531 2.064264 12 H 1.093166 2.253243 2.841809 3.234250 3.349987 13 H 3.311531 2.064264 1.093114 4.689894 4.085859 14 H 2.841713 2.253171 1.093168 4.163931 3.349750 15 H 3.234250 3.349988 4.163826 1.093166 2.253244 16 H 3.496753 4.086098 4.690054 1.093102 2.064262 6 7 8 9 10 6 C 0.000000 7 H 4.690054 0.000000 8 H 3.534507 2.376922 0.000000 9 H 2.140234 4.470952 4.418362 0.000000 10 H 1.093168 4.876904 3.301626 3.174995 0.000000 11 H 1.093114 5.635313 4.471011 2.376883 1.821100 12 H 4.163824 1.821061 3.175066 3.301605 4.737198 13 H 3.495980 4.042170 2.376883 4.471011 3.503304 14 H 3.233295 3.849853 3.174995 3.301628 3.786181 15 H 2.841811 3.504441 3.301606 3.175067 2.846355 16 H 3.311508 3.926917 4.470952 2.376921 3.849851 11 12 13 14 15 11 H 0.000000 12 H 4.876570 0.000000 13 H 3.926137 3.849961 0.000000 14 H 3.503303 2.846355 1.821100 0.000000 15 H 3.849963 3.787279 4.876571 4.737201 0.000000 16 H 4.042170 3.504441 5.635313 4.876905 1.821061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463092 -1.208642 0.234984 2 6 0 1.532432 -0.000063 -0.436654 3 6 0 1.462780 1.208692 0.234582 4 6 0 -1.463092 -1.208642 -0.234984 5 6 0 -1.532432 -0.000063 0.436654 6 6 0 -1.462780 1.208693 -0.234582 7 1 0 1.936855 -2.021079 -0.322122 8 1 0 1.597031 -0.000205 -1.526425 9 1 0 -1.597031 -0.000204 1.526425 10 1 0 -1.373544 1.423310 -1.302754 11 1 0 -1.936352 2.021092 0.322764 12 1 0 1.373878 -1.423042 1.303200 13 1 0 1.936353 2.021091 -0.322765 14 1 0 1.373544 1.423312 1.302753 15 1 0 -1.373878 -1.423045 -1.303200 16 1 0 -1.936855 -2.021078 0.322123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4356571 2.4516521 1.7939624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8944605424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.514224647 A.U. after 11 cycles Convg = 0.7326D-08 -V/T = 2.0042 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17790 -11.17751 -11.17736 -11.17711 -11.17325 Alpha occ. eigenvalues -- -11.17295 -1.06689 -1.05291 -0.90853 -0.89449 Alpha occ. eigenvalues -- -0.74732 -0.74518 -0.63497 -0.63260 -0.60595 Alpha occ. eigenvalues -- -0.60063 -0.51641 -0.50787 -0.50121 -0.49582 Alpha occ. eigenvalues -- -0.43628 -0.34897 -0.21478 Alpha virt. eigenvalues -- 0.04831 0.19851 0.24776 0.28448 0.29091 Alpha virt. eigenvalues -- 0.31348 0.31550 0.32256 0.33692 0.37427 Alpha virt. eigenvalues -- 0.37752 0.39481 0.41567 0.52156 0.52525 Alpha virt. eigenvalues -- 0.58591 0.60004 0.86129 0.87527 0.92603 Alpha virt. eigenvalues -- 0.92744 0.96160 0.98899 1.03831 1.03846 Alpha virt. eigenvalues -- 1.04815 1.10410 1.10722 1.13679 1.13814 Alpha virt. eigenvalues -- 1.18055 1.23497 1.26720 1.29178 1.33001 Alpha virt. eigenvalues -- 1.33078 1.33191 1.37740 1.38828 1.39010 Alpha virt. eigenvalues -- 1.39791 1.47832 1.48267 1.57192 1.62971 Alpha virt. eigenvalues -- 1.67192 1.80455 1.80754 1.99357 2.08207 Alpha virt. eigenvalues -- 2.14902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282771 0.432233 -0.110522 0.062368 -0.005142 -0.003758 2 C 0.432233 5.204563 0.432092 -0.005142 -0.015381 -0.005151 3 C -0.110522 0.432092 5.282829 -0.003758 -0.005151 0.062461 4 C 0.062368 -0.005142 -0.003758 5.282771 0.432233 -0.110522 5 C -0.005142 -0.015381 -0.005151 0.432233 5.204563 0.432092 6 C -0.003758 -0.005151 0.062461 -0.110522 0.432092 5.282829 7 H 0.384157 -0.061846 0.003939 0.000360 0.000022 -0.000006 8 H -0.037946 0.408019 -0.037958 0.000092 0.000094 0.000092 9 H 0.000092 0.000094 0.000092 -0.037946 0.408019 -0.037958 10 H 0.000052 0.000062 -0.000916 -0.000349 -0.033228 0.389305 11 H -0.000006 0.000022 0.000360 0.003939 -0.061847 0.384162 12 H 0.389297 -0.033218 -0.000349 -0.000914 0.000063 0.000052 13 H 0.003939 -0.061847 0.384162 -0.000006 0.000022 0.000360 14 H -0.000349 -0.033228 0.389305 0.000052 0.000062 -0.000916 15 H -0.000914 0.000063 0.000052 0.389297 -0.033218 -0.000349 16 H 0.000360 0.000022 -0.000006 0.384157 -0.061846 0.003939 7 8 9 10 11 12 1 C 0.384157 -0.037946 0.000092 0.000052 -0.000006 0.389297 2 C -0.061846 0.408019 0.000094 0.000062 0.000022 -0.033218 3 C 0.003939 -0.037958 0.000092 -0.000916 0.000360 -0.000349 4 C 0.000360 0.000092 -0.037946 -0.000349 0.003939 -0.000914 5 C 0.000022 0.000094 0.408019 -0.033228 -0.061847 0.000063 6 C -0.000006 0.000092 -0.037958 0.389305 0.384162 0.000052 7 H 0.508546 -0.003022 0.000000 0.000000 0.000000 -0.027960 8 H -0.003022 0.440082 0.000003 0.000086 0.000000 0.001353 9 H 0.000000 0.000003 0.440082 0.001353 -0.003022 0.000086 10 H 0.000000 0.000086 0.001353 0.454693 -0.027954 0.000001 11 H 0.000000 0.000000 -0.003022 -0.027954 0.508540 0.000000 12 H -0.027960 0.001353 0.000086 0.000001 0.000000 0.454699 13 H -0.000132 -0.003022 0.000000 0.000013 -0.000001 0.000013 14 H 0.000013 0.001353 0.000086 0.000009 0.000013 0.000805 15 H 0.000013 0.000086 0.001353 0.000805 0.000013 0.000009 16 H -0.000001 0.000000 -0.003022 0.000013 -0.000132 0.000013 13 14 15 16 1 C 0.003939 -0.000349 -0.000914 0.000360 2 C -0.061847 -0.033228 0.000063 0.000022 3 C 0.384162 0.389305 0.000052 -0.000006 4 C -0.000006 0.000052 0.389297 0.384157 5 C 0.000022 0.000062 -0.033218 -0.061846 6 C 0.000360 -0.000916 -0.000349 0.003939 7 H -0.000132 0.000013 0.000013 -0.000001 8 H -0.003022 0.001353 0.000086 0.000000 9 H 0.000000 0.000086 0.001353 -0.003022 10 H 0.000013 0.000009 0.000805 0.000013 11 H -0.000001 0.000013 0.000013 -0.000132 12 H 0.000013 0.000805 0.000009 0.000013 13 H 0.508541 -0.027954 0.000000 0.000000 14 H -0.027954 0.454693 0.000001 0.000000 15 H 0.000000 0.000001 0.454698 -0.027960 16 H 0.000000 0.000000 -0.027960 0.508547 Mulliken atomic charges: 1 1 C -0.396633 2 C -0.261358 3 C -0.396634 4 C -0.396633 5 C -0.261358 6 C -0.396634 7 H 0.195917 8 H 0.230688 9 H 0.230688 10 H 0.216054 11 H 0.195914 12 H 0.216051 13 H 0.195914 14 H 0.216054 15 H 0.216051 16 H 0.195917 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015335 2 C -0.030670 3 C 0.015335 4 C 0.015335 5 C -0.030670 6 C 0.015335 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.0304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6502 YY= -38.0551 ZZ= -34.9105 XY= 0.0000 XZ= -0.8205 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7782 YY= -0.1832 ZZ= 2.9614 XY= 0.0000 XZ= -0.8205 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0020 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0033 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0009 YYZ= 0.0000 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -640.9370 YYYY= -332.7799 ZZZZ= -91.1664 XXXY= 0.0000 XXXZ= -10.3646 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.4608 ZZZY= 0.0000 XXYY= -135.1529 XXZZ= -108.1434 YYZZ= -66.4484 XXYZ= 0.0000 YYXZ= 0.3099 ZZXY= 0.0000 N-N= 2.108944605424D+02 E-N=-9.594267131594D+02 KE= 2.305431536918D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012706245 -0.027233154 0.018534110 2 6 -0.006116070 0.044884598 0.007775228 3 6 -0.014272761 -0.023943962 -0.021689172 4 6 0.014189318 0.023990764 0.021673424 5 6 0.006175093 -0.044891715 -0.007686992 6 6 -0.012692125 0.027194710 -0.018621995 7 1 -0.014869694 0.005466956 0.013701916 8 1 0.008634008 0.015174865 -0.004548996 9 1 -0.008631530 -0.015175164 0.004552700 10 1 0.010486004 0.012917211 0.016975470 11 1 0.014874589 -0.005475637 -0.013692665 12 1 -0.010499670 -0.012918220 -0.016971135 13 1 -0.017912137 0.005841811 0.009151699 14 1 0.010629457 -0.015462868 0.014591055 15 1 -0.010620139 0.015464402 -0.014601890 16 1 0.017919411 -0.005834597 -0.009142757 ------------------------------------------------------------------- Cartesian Forces: Max 0.044891715 RMS 0.017004467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034461399 RMS 0.011449314 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.01859 0.00974 0.01048 0.00481 0.02044 Eigenvalues --- 0.02046 0.02130 0.02150 0.02297 0.02297 Eigenvalues --- 0.02866 0.03285 0.03319 0.03438 0.06781 Eigenvalues --- 0.06983 0.10148 0.10292 0.10585 0.10768 Eigenvalues --- 0.11324 0.12136 0.13371 0.13532 0.15971 Eigenvalues --- 0.15978 0.16714 0.21578 0.34449 0.34449 Eigenvalues --- 0.34449 0.34449 0.34455 0.34455 0.34456 Eigenvalues --- 0.34457 0.34619 0.34619 0.43248 0.45354 Eigenvalues --- 0.48309 0.483091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.03730 0.00194 0.00146 -0.03728 0.00000 R6 R7 R8 R9 R10 1 0.64221 -0.00194 -0.00146 -0.03730 -0.00146 R11 R12 R13 R14 R15 1 -0.00194 0.03728 0.00000 0.00146 0.00194 R16 A1 A2 A3 A4 1 -0.64221 -0.01246 -0.00426 -0.00832 -0.00001 A5 A6 A7 A8 A9 1 -0.00309 0.00310 -0.08501 0.01245 0.00427 A10 A11 A12 A13 A14 1 0.01821 0.00251 0.00833 -0.08500 0.00250 A15 A16 A17 A18 A19 1 0.01823 0.00426 0.01246 0.00832 0.00001 A20 A21 A22 A23 A24 1 0.00309 -0.00310 -0.00427 -0.01245 -0.00833 A25 A26 A27 A28 A29 1 0.08500 -0.01823 -0.00250 0.08501 -0.00251 A30 D1 D2 D3 D4 1 -0.01821 0.06087 0.06080 -0.01126 -0.01132 D5 D6 D7 D8 D9 1 0.08420 0.06089 -0.01123 0.08409 0.06079 D10 D11 D12 D13 D14 1 -0.01134 -0.00004 0.03679 0.09158 -0.09159 D15 D16 D17 D18 D19 1 -0.05476 0.00002 -0.03683 0.00000 0.05479 D20 D21 D22 D23 D24 1 -0.08423 -0.08416 0.01126 0.01132 -0.06087 D25 D26 D27 D28 D29 1 -0.06080 0.01123 -0.06089 0.01134 -0.06079 D30 D31 D32 D33 D34 1 0.08423 0.08416 0.00004 0.03683 0.09159 D35 D36 D37 D38 D39 1 -0.09158 -0.05479 -0.00002 -0.03679 0.00000 D40 D41 D42 1 0.05476 -0.08420 -0.08409 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03730 0.03730 0.00000 0.01859 2 R2 0.00194 0.00194 -0.01848 0.00974 3 R3 0.00146 0.00146 0.00000 0.01048 4 R4 -0.03728 -0.03728 0.00000 0.00481 5 R5 0.00000 0.00000 -0.00430 0.02044 6 R6 0.64221 0.64221 0.01040 0.02046 7 R7 -0.00194 -0.00194 0.00000 0.02130 8 R8 -0.00146 -0.00146 0.00000 0.02150 9 R9 -0.03730 -0.03730 0.00583 0.02297 10 R10 -0.00146 -0.00146 0.00000 0.02297 11 R11 -0.00194 -0.00194 -0.00986 0.02866 12 R12 0.03728 0.03728 0.00000 0.03285 13 R13 0.00000 0.00000 -0.00002 0.03319 14 R14 0.00146 0.00146 0.00000 0.03438 15 R15 0.00194 0.00194 -0.00002 0.06781 16 R16 -0.64221 -0.64221 0.01474 0.06983 17 A1 -0.01246 -0.01246 0.00000 0.10148 18 A2 -0.00426 -0.00426 0.00000 0.10292 19 A3 -0.00832 -0.00832 -0.00500 0.10585 20 A4 -0.00001 -0.00001 0.00000 0.10768 21 A5 -0.00309 -0.00309 0.00001 0.11324 22 A6 0.00310 0.00310 0.00000 0.12136 23 A7 -0.08501 -0.08501 -0.02058 0.13371 24 A8 0.01245 0.01245 0.00000 0.13532 25 A9 0.00427 0.00427 0.00001 0.15971 26 A10 0.01821 0.01821 0.00000 0.15978 27 A11 0.00251 0.00251 0.00002 0.16714 28 A12 0.00833 0.00833 0.03271 0.21578 29 A13 -0.08500 -0.08500 0.00000 0.34449 30 A14 0.00250 0.00250 -0.01250 0.34449 31 A15 0.01823 0.01823 0.00000 0.34449 32 A16 0.00426 0.00426 -0.01250 0.34449 33 A17 0.01246 0.01246 0.00000 0.34455 34 A18 0.00832 0.00832 -0.00682 0.34455 35 A19 0.00001 0.00001 0.00000 0.34456 36 A20 0.00309 0.00309 -0.00682 0.34457 37 A21 -0.00310 -0.00310 -0.00123 0.34619 38 A22 -0.00427 -0.00427 -0.01012 0.34619 39 A23 -0.01245 -0.01245 0.00627 0.43248 40 A24 -0.00833 -0.00833 0.00000 0.45354 41 A25 0.08500 0.08500 0.00005 0.48309 42 A26 -0.01823 -0.01823 0.00000 0.48309 43 A27 -0.00250 -0.00250 0.000001000.00000 44 A28 0.08501 0.08501 0.000001000.00000 45 A29 -0.00251 -0.00251 0.000001000.00000 46 A30 -0.01821 -0.01821 0.000001000.00000 47 D1 0.06087 0.06087 0.000001000.00000 48 D2 0.06080 0.06080 0.000001000.00000 49 D3 -0.01126 -0.01126 0.000001000.00000 50 D4 -0.01132 -0.01132 0.000001000.00000 51 D5 0.08420 0.08420 0.000001000.00000 52 D6 0.06089 0.06089 0.000001000.00000 53 D7 -0.01123 -0.01123 0.000001000.00000 54 D8 0.08409 0.08409 0.000001000.00000 55 D9 0.06079 0.06079 0.000001000.00000 56 D10 -0.01134 -0.01134 0.000001000.00000 57 D11 -0.00004 -0.00004 0.000001000.00000 58 D12 0.03679 0.03679 0.000001000.00000 59 D13 0.09158 0.09158 0.000001000.00000 60 D14 -0.09159 -0.09159 0.000001000.00000 61 D15 -0.05476 -0.05476 0.000001000.00000 62 D16 0.00002 0.00002 0.000001000.00000 63 D17 -0.03683 -0.03683 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05479 0.05479 0.000001000.00000 66 D20 -0.08423 -0.08423 0.000001000.00000 67 D21 -0.08416 -0.08416 0.000001000.00000 68 D22 0.01126 0.01126 0.000001000.00000 69 D23 0.01132 0.01132 0.000001000.00000 70 D24 -0.06087 -0.06087 0.000001000.00000 71 D25 -0.06080 -0.06080 0.000001000.00000 72 D26 0.01123 0.01123 0.000001000.00000 73 D27 -0.06089 -0.06089 0.000001000.00000 74 D28 0.01134 0.01134 0.000001000.00000 75 D29 -0.06079 -0.06079 0.000001000.00000 76 D30 0.08423 0.08423 0.000001000.00000 77 D31 0.08416 0.08416 0.000001000.00000 78 D32 0.00004 0.00004 0.000001000.00000 79 D33 0.03683 0.03683 0.000001000.00000 80 D34 0.09159 0.09159 0.000001000.00000 81 D35 -0.09158 -0.09158 0.000001000.00000 82 D36 -0.05479 -0.05479 0.000001000.00000 83 D37 -0.00002 -0.00002 0.000001000.00000 84 D38 -0.03679 -0.03679 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05476 0.05476 0.000001000.00000 87 D41 -0.08420 -0.08420 0.000001000.00000 88 D42 -0.08409 -0.08409 0.000001000.00000 RFO step: Lambda0=1.859456050D-02 Lambda=-2.58266365D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.04706969 RMS(Int)= 0.00470949 Iteration 2 RMS(Cart)= 0.00715057 RMS(Int)= 0.00024659 Iteration 3 RMS(Cart)= 0.00000998 RMS(Int)= 0.00024653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61614 0.00626 0.00000 -0.00549 -0.00583 2.61031 R2 2.06566 -0.00964 0.00000 -0.00498 -0.00498 2.06069 R3 2.06578 -0.01768 0.00000 -0.00874 -0.00874 2.05705 R4 2.61609 0.00634 0.00000 0.00842 0.00816 2.62425 R5 2.06298 -0.01441 0.00000 -0.00687 -0.00687 2.05611 R6 7.22675 -0.02502 0.00000 -0.24463 -0.24479 6.98196 R7 2.06569 -0.00965 0.00000 -0.00426 -0.00426 2.06143 R8 2.06579 -0.01768 0.00000 -0.00820 -0.00820 2.05759 R9 2.61614 0.00626 0.00000 0.00839 0.00813 2.62428 R10 2.06578 -0.01768 0.00000 -0.00820 -0.00820 2.05759 R11 2.06566 -0.00964 0.00000 -0.00426 -0.00426 2.06141 R12 2.61609 0.00634 0.00000 -0.00545 -0.00579 2.61030 R13 2.06298 -0.01441 0.00000 -0.00687 -0.00687 2.05611 R14 2.06579 -0.01768 0.00000 -0.00874 -0.00874 2.05705 R15 2.06569 -0.00965 0.00000 -0.00498 -0.00498 2.06070 R16 7.22675 -0.02502 0.00000 -0.00572 -0.00513 7.22162 A1 1.96046 0.01392 0.00000 0.02363 0.02352 1.98398 A2 2.27757 -0.01541 0.00000 -0.01963 -0.01986 2.25771 A3 1.96885 0.00482 0.00000 0.00752 0.00749 1.97634 A4 2.12292 0.03446 0.00000 0.02344 0.02315 2.14607 A5 2.07962 -0.01729 0.00000 -0.01146 -0.01137 2.06825 A6 2.07957 -0.01728 0.00000 -0.01260 -0.01248 2.06709 A7 0.96068 -0.01078 0.00000 0.00553 0.00494 0.96562 A8 1.96048 0.01389 0.00000 0.01898 0.01963 1.98011 A9 2.27747 -0.01539 0.00000 -0.02120 -0.02133 2.25614 A10 2.40184 0.00065 0.00000 -0.00873 -0.00873 2.39312 A11 1.75344 -0.00555 0.00000 -0.00887 -0.00873 1.74471 A12 1.96890 0.00482 0.00000 0.00442 0.00411 1.97300 A13 0.96054 -0.01081 0.00000 0.00549 0.00490 0.96544 A14 1.75333 -0.00555 0.00000 -0.00887 -0.00873 1.74460 A15 2.40213 0.00065 0.00000 -0.00873 -0.00873 2.39340 A16 2.27757 -0.01541 0.00000 -0.02121 -0.02134 2.25623 A17 1.96046 0.01392 0.00000 0.01899 0.01964 1.98010 A18 1.96885 0.00482 0.00000 0.00443 0.00412 1.97297 A19 2.12292 0.03446 0.00000 0.02344 0.02314 2.14607 A20 2.07962 -0.01729 0.00000 -0.01261 -0.01249 2.06712 A21 2.07957 -0.01728 0.00000 -0.01145 -0.01135 2.06822 A22 2.27747 -0.01539 0.00000 -0.01961 -0.01984 2.25762 A23 1.96048 0.01389 0.00000 0.02361 0.02350 1.98398 A24 1.96890 0.00482 0.00000 0.00752 0.00748 1.97638 A25 0.96054 -0.01081 0.00000 -0.02613 -0.02624 0.93430 A26 2.40213 0.00065 0.00000 -0.00195 -0.00187 2.40026 A27 1.75333 -0.00555 0.00000 -0.00794 -0.00805 1.74528 A28 0.96068 -0.01078 0.00000 -0.02609 -0.02620 0.93448 A29 1.75343 -0.00555 0.00000 -0.00793 -0.00805 1.74539 A30 2.40184 0.00065 0.00000 -0.00195 -0.00187 2.39997 D1 -2.72001 -0.01230 0.00000 -0.05168 -0.05178 -2.77179 D2 0.47189 -0.00942 0.00000 -0.03698 -0.03694 0.43495 D3 -0.02551 -0.00036 0.00000 -0.01558 -0.01577 -0.04128 D4 -3.11680 0.00252 0.00000 -0.00089 -0.00093 -3.11773 D5 -1.23481 0.00613 0.00000 0.00689 0.00742 -1.22739 D6 2.71999 0.01228 0.00000 0.02900 0.02933 2.74932 D7 0.02555 0.00037 0.00000 0.01977 0.01968 0.04523 D8 1.85648 0.00325 0.00000 -0.00777 -0.00738 1.84910 D9 -0.47191 0.00940 0.00000 0.01434 0.01453 -0.45738 D10 3.11684 -0.00251 0.00000 0.00511 0.00488 3.12172 D11 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D12 -0.82794 -0.01117 0.00000 -0.02241 -0.02236 -0.85031 D13 1.64926 -0.01038 0.00000 -0.04512 -0.04474 1.60451 D14 -1.64971 0.01039 0.00000 0.04514 0.04476 -1.60495 D15 0.66438 -0.00079 0.00000 0.02272 0.02239 0.68676 D16 3.14158 0.00001 0.00000 0.00001 0.00001 3.14158 D17 0.82733 0.01117 0.00000 0.02243 0.02238 0.84971 D18 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D19 -0.66457 0.00079 0.00000 -0.02270 -0.02237 -0.68694 D20 1.23442 -0.00615 0.00000 -0.00691 -0.00743 1.22698 D21 -1.85687 -0.00327 0.00000 0.00776 0.00737 -1.84950 D22 -0.02551 -0.00036 0.00000 -0.01977 -0.01967 -0.04518 D23 -3.11680 0.00252 0.00000 -0.00510 -0.00487 -3.12167 D24 -2.72001 -0.01230 0.00000 -0.02903 -0.02937 -2.74938 D25 0.47189 -0.00942 0.00000 -0.01436 -0.01456 0.45733 D26 0.02555 0.00037 0.00000 0.01559 0.01578 0.04133 D27 2.71999 0.01228 0.00000 0.05165 0.05175 2.77174 D28 3.11684 -0.00251 0.00000 0.00089 0.00094 3.11778 D29 -0.47191 0.00940 0.00000 0.03695 0.03691 -0.43500 D30 1.23442 -0.00615 0.00000 -0.03824 -0.03803 1.19639 D31 -1.85687 -0.00327 0.00000 -0.02355 -0.02319 -1.88006 D32 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D33 0.82733 0.01117 0.00000 0.00873 0.00851 0.83583 D34 -1.64971 0.01039 0.00000 0.01107 0.01097 -1.63874 D35 1.64926 -0.01038 0.00000 -0.01106 -0.01096 1.63830 D36 -0.66457 0.00079 0.00000 -0.00232 -0.00245 -0.66702 D37 3.14158 0.00001 0.00000 0.00002 0.00002 -3.14159 D38 -0.82795 -0.01117 0.00000 -0.00872 -0.00850 -0.83644 D39 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D40 0.66438 -0.00079 0.00000 0.00235 0.00248 0.66685 D41 -1.23481 0.00613 0.00000 0.03822 0.03800 -1.19681 D42 1.85648 0.00325 0.00000 0.02352 0.02316 1.87963 Item Value Threshold Converged? Maximum Force 0.034461 0.000450 NO RMS Force 0.011449 0.000300 NO Maximum Displacement 0.177168 0.001800 NO RMS Displacement 0.053450 0.001200 NO Predicted change in Energy=-1.708640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887683 0.170748 0.243010 2 6 0 1.247681 -0.403016 -0.838302 3 6 0 0.497150 0.329984 -1.748185 4 6 0 -0.497475 -0.330357 1.748301 5 6 0 -1.247603 0.403020 0.838373 6 6 0 -1.887391 -0.170350 -0.243264 7 1 0 2.705445 -0.432577 0.638464 8 1 0 1.284218 -1.484782 -0.949178 9 1 0 -1.283983 1.484769 0.949472 10 1 0 -1.946662 -1.217514 -0.534572 11 1 0 -2.704959 0.433209 -0.638786 12 1 0 1.946852 1.217967 0.534139 13 1 0 0.388442 -0.160673 -2.716386 14 1 0 0.325721 1.404293 -1.793145 15 1 0 -0.326178 -1.404694 1.793097 16 1 0 -0.388915 0.160064 2.716627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381319 0.000000 3 C 2.433885 1.388694 0.000000 4 C 2.864609 3.121116 3.694692 0.000000 5 C 3.199754 3.112455 3.120862 1.388707 0.000000 6 C 3.821517 3.199512 2.863766 2.433886 1.381311 7 H 1.090468 2.075281 3.339785 3.391295 4.045341 8 H 2.127502 1.088047 2.133369 3.432713 3.628947 9 H 3.505025 3.628938 3.432684 2.133403 1.088047 10 H 4.151398 3.310512 3.136850 2.845822 2.236021 11 H 4.683889 4.045052 3.390417 3.339792 2.075282 12 H 1.088542 2.236072 2.845901 3.137871 3.310776 13 H 3.334005 2.079477 1.090860 4.554896 3.953569 14 H 2.847330 2.242343 1.088830 4.028462 3.225334 15 H 3.128253 3.225624 4.028356 1.088829 2.242399 16 H 3.361814 3.953862 4.555056 1.090850 2.079474 6 7 8 9 10 6 C 0.000000 7 H 4.684053 0.000000 8 H 3.505018 2.376475 0.000000 9 H 2.127473 4.437170 4.361051 0.000000 10 H 1.088543 4.861507 3.268320 3.153389 0.000000 11 H 1.090477 5.626139 4.437180 2.376451 1.819550 12 H 4.151289 1.819517 3.153437 3.268330 4.715206 13 H 3.360929 4.086252 2.383003 4.352356 3.365998 14 H 3.127219 3.866511 3.158758 3.181127 3.690746 15 H 2.847412 3.386580 3.181173 3.158812 2.842366 16 H 3.334000 3.774262 4.352358 2.383029 3.859351 11 12 13 14 15 11 H 0.000000 12 H 4.861167 0.000000 13 H 3.773361 3.859430 0.000000 14 H 3.385347 2.842364 1.818083 0.000000 15 H 3.866593 3.691882 4.732199 4.601794 0.000000 16 H 4.086253 3.367228 5.497708 4.732532 1.818052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512007 -1.144921 0.233518 2 6 0 1.496154 0.070657 -0.422347 3 6 0 1.310600 1.280616 0.233429 4 6 0 -1.310967 -1.280598 -0.233812 5 6 0 -1.496146 -0.070778 0.422350 6 6 0 -1.511647 1.145000 -0.233138 7 1 0 2.015153 -1.936225 -0.323082 8 1 0 1.573524 0.076101 -1.507627 9 1 0 -1.573492 -0.076493 1.507629 10 1 0 -1.426232 1.356431 -1.297528 11 1 0 -2.014589 1.936280 0.323697 12 1 0 1.426593 -1.356142 1.297949 13 1 0 1.698181 2.137713 -0.318965 14 1 0 1.194744 1.476750 1.298163 15 1 0 -1.195143 -1.476526 -1.298587 16 1 0 -1.698741 -2.137745 0.318352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4135821 2.5987058 1.8607065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8763085685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.531498334 A.U. after 12 cycles Convg = 0.8335D-08 -V/T = 2.0041 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004976527 -0.023736138 0.017240143 2 6 -0.006076063 0.039975182 0.000805292 3 6 -0.012557304 -0.023514235 -0.014056414 4 6 0.012454706 0.023563603 0.014041621 5 6 0.006143303 -0.039988509 -0.000702312 6 6 -0.004950461 0.023700454 -0.017340449 7 1 -0.013896522 0.004585345 0.011522153 8 1 0.008066312 0.012037119 -0.004837115 9 1 -0.008065282 -0.012037341 0.004839214 10 1 0.008692972 0.010114937 0.015020169 11 1 0.013898807 -0.004593721 -0.011513550 12 1 -0.008707778 -0.010116485 -0.015013948 13 1 -0.015185484 0.004521286 0.009579740 14 1 0.010141492 -0.012412138 0.012504389 15 1 -0.010130487 0.012414071 -0.012515860 16 1 0.015195263 -0.004513432 -0.009573073 ------------------------------------------------------------------- Cartesian Forces: Max 0.039988509 RMS 0.014677665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027690968 RMS 0.009869820 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.01968 0.00490 0.01038 0.00082 0.02053 Eigenvalues --- 0.02130 0.02172 0.02266 0.02298 0.02313 Eigenvalues --- 0.02850 0.03276 0.03289 0.03407 0.06744 Eigenvalues --- 0.06904 0.10124 0.10160 0.10518 0.10722 Eigenvalues --- 0.11456 0.12250 0.13320 0.13588 0.15957 Eigenvalues --- 0.15966 0.16858 0.21797 0.34415 0.34449 Eigenvalues --- 0.34449 0.34449 0.34455 0.34456 0.34456 Eigenvalues --- 0.34485 0.34619 0.34651 0.43043 0.45398 Eigenvalues --- 0.48309 0.483091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03710 -0.00191 -0.00139 0.03735 0.00005 R6 R7 R8 R9 R10 1 -0.64394 0.00198 0.00152 0.03737 0.00152 R11 R12 R13 R14 R15 1 0.00198 -0.03708 0.00005 -0.00139 -0.00191 R16 A1 A2 A3 A4 1 0.64447 0.01034 0.00281 0.00917 -0.00199 A5 A6 A7 A8 A9 1 0.00365 -0.00161 0.08538 -0.01046 -0.00501 A10 A11 A12 A13 A14 1 -0.01946 -0.00157 -0.00923 0.08537 -0.00157 A15 A16 A17 A18 A19 1 -0.01948 -0.00500 -0.01047 -0.00921 -0.00201 A20 A21 A22 A23 A24 1 -0.00161 0.00366 0.00282 0.01032 0.00919 A25 A26 A27 A28 A29 1 -0.08213 0.01732 0.00190 -0.08215 0.00191 A30 D1 D2 D3 D4 1 0.01730 -0.05888 -0.05966 0.01089 0.01011 D5 D6 D7 D8 D9 1 -0.08332 -0.06179 0.01019 -0.08235 -0.06082 D10 D11 D12 D13 D14 1 0.01116 0.00004 -0.03708 -0.09102 0.09104 D15 D16 D17 D18 D19 1 0.05392 -0.00002 0.03711 -0.00001 -0.05395 D20 D21 D22 D23 D24 1 0.08335 0.08242 -0.01022 -0.01114 0.06176 D25 D26 D27 D28 D29 1 0.06083 -0.01087 0.05891 -0.01013 0.05965 D30 D31 D32 D33 D34 1 -0.08121 -0.08199 -0.00004 -0.03744 -0.09067 D35 D36 D37 D38 D39 1 0.09065 0.05325 0.00002 0.03741 0.00001 D40 D41 D42 1 -0.05322 0.08118 0.08192 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03710 -0.03710 -0.00375 0.01968 2 R2 0.00191 -0.00191 0.00000 0.00490 3 R3 0.00139 -0.00139 0.00000 0.01038 4 R4 -0.03735 0.03735 -0.01979 0.00082 5 R5 -0.00005 0.00005 -0.00004 0.02053 6 R6 0.64394 -0.64394 0.00395 0.02130 7 R7 -0.00198 0.00198 -0.00006 0.02172 8 R8 -0.00152 0.00152 0.00266 0.02266 9 R9 -0.03737 0.03737 0.00001 0.02298 10 R10 -0.00152 0.00152 0.00801 0.02313 11 R11 -0.00198 0.00198 -0.00854 0.02850 12 R12 0.03708 -0.03708 -0.00001 0.03276 13 R13 -0.00005 0.00005 -0.00133 0.03289 14 R14 0.00139 -0.00139 0.00000 0.03407 15 R15 0.00191 -0.00191 -0.00007 0.06744 16 R16 -0.64447 0.64447 0.01228 0.06904 17 A1 -0.01034 0.01034 0.00001 0.10124 18 A2 -0.00281 0.00281 -0.00171 0.10160 19 A3 -0.00917 0.00917 -0.00390 0.10518 20 A4 0.00199 -0.00199 0.00000 0.10722 21 A5 -0.00365 0.00365 0.00001 0.11456 22 A6 0.00161 -0.00161 0.00121 0.12250 23 A7 -0.08538 0.08538 -0.01733 0.13320 24 A8 0.01046 -0.01046 -0.00001 0.13588 25 A9 0.00501 -0.00501 0.00001 0.15957 26 A10 0.01946 -0.01946 0.00005 0.15966 27 A11 0.00157 -0.00157 0.00002 0.16858 28 A12 0.00923 -0.00923 0.02707 0.21797 29 A13 -0.08537 0.08537 -0.01215 0.34415 30 A14 0.00157 -0.00157 0.00016 0.34449 31 A15 0.01948 -0.01948 -0.00001 0.34449 32 A16 0.00500 -0.00500 0.00004 0.34449 33 A17 0.01047 -0.01047 -0.00009 0.34455 34 A18 0.00921 -0.00921 -0.00025 0.34456 35 A19 0.00201 -0.00201 -0.00007 0.34456 36 A20 0.00161 -0.00161 -0.00955 0.34485 37 A21 -0.00366 0.00366 0.00000 0.34619 38 A22 -0.00282 0.00282 -0.01075 0.34651 39 A23 -0.01032 0.01032 0.00457 0.43043 40 A24 -0.00919 0.00919 0.00272 0.45398 41 A25 0.08213 -0.08213 0.00004 0.48309 42 A26 -0.01732 0.01732 0.00000 0.48309 43 A27 -0.00190 0.00190 0.000001000.00000 44 A28 0.08215 -0.08215 0.000001000.00000 45 A29 -0.00191 0.00191 0.000001000.00000 46 A30 -0.01730 0.01730 0.000001000.00000 47 D1 0.05888 -0.05888 0.000001000.00000 48 D2 0.05966 -0.05966 0.000001000.00000 49 D3 -0.01089 0.01089 0.000001000.00000 50 D4 -0.01011 0.01011 0.000001000.00000 51 D5 0.08332 -0.08332 0.000001000.00000 52 D6 0.06179 -0.06179 0.000001000.00000 53 D7 -0.01019 0.01019 0.000001000.00000 54 D8 0.08235 -0.08235 0.000001000.00000 55 D9 0.06082 -0.06082 0.000001000.00000 56 D10 -0.01116 0.01116 0.000001000.00000 57 D11 -0.00004 0.00004 0.000001000.00000 58 D12 0.03708 -0.03708 0.000001000.00000 59 D13 0.09102 -0.09102 0.000001000.00000 60 D14 -0.09104 0.09104 0.000001000.00000 61 D15 -0.05392 0.05392 0.000001000.00000 62 D16 0.00002 -0.00002 0.000001000.00000 63 D17 -0.03711 0.03711 0.000001000.00000 64 D18 0.00001 -0.00001 0.000001000.00000 65 D19 0.05395 -0.05395 0.000001000.00000 66 D20 -0.08335 0.08335 0.000001000.00000 67 D21 -0.08242 0.08242 0.000001000.00000 68 D22 0.01022 -0.01022 0.000001000.00000 69 D23 0.01114 -0.01114 0.000001000.00000 70 D24 -0.06176 0.06176 0.000001000.00000 71 D25 -0.06083 0.06083 0.000001000.00000 72 D26 0.01087 -0.01087 0.000001000.00000 73 D27 -0.05891 0.05891 0.000001000.00000 74 D28 0.01013 -0.01013 0.000001000.00000 75 D29 -0.05965 0.05965 0.000001000.00000 76 D30 0.08121 -0.08121 0.000001000.00000 77 D31 0.08199 -0.08199 0.000001000.00000 78 D32 0.00004 -0.00004 0.000001000.00000 79 D33 0.03744 -0.03744 0.000001000.00000 80 D34 0.09067 -0.09067 0.000001000.00000 81 D35 -0.09065 0.09065 0.000001000.00000 82 D36 -0.05325 0.05325 0.000001000.00000 83 D37 -0.00002 0.00002 0.000001000.00000 84 D38 -0.03741 0.03741 0.000001000.00000 85 D39 -0.00001 0.00001 0.000001000.00000 86 D40 0.05322 -0.05322 0.000001000.00000 87 D41 -0.08118 0.08118 0.000001000.00000 88 D42 -0.08192 0.08192 0.000001000.00000 RFO step: Lambda0=2.036898935D-02 Lambda=-2.56328447D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.055 Iteration 1 RMS(Cart)= 0.03900417 RMS(Int)= 0.00181989 Iteration 2 RMS(Cart)= 0.00257271 RMS(Int)= 0.00011562 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00011561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00676 0.00000 -0.01106 -0.01093 2.59939 R2 2.06069 -0.00878 0.00000 -0.00149 -0.00149 2.05920 R3 2.05705 -0.01422 0.00000 -0.00134 -0.00134 2.05571 R4 2.62425 0.00141 0.00000 0.01078 0.01087 2.63513 R5 2.05611 -0.01120 0.00000 -0.00056 -0.00056 2.05555 R6 6.98196 -0.02360 0.00000 -0.21749 -0.21762 6.76434 R7 2.06143 -0.00902 0.00000 -0.00035 -0.00035 2.06108 R8 2.05759 -0.01436 0.00000 -0.00047 -0.00047 2.05712 R9 2.62428 0.00131 0.00000 0.01077 0.01087 2.63515 R10 2.05759 -0.01436 0.00000 -0.00047 -0.00047 2.05712 R11 2.06141 -0.00901 0.00000 -0.00035 -0.00035 2.06106 R12 2.61030 0.00685 0.00000 -0.01105 -0.01091 2.59939 R13 2.05611 -0.01120 0.00000 -0.00056 -0.00056 2.05555 R14 2.05705 -0.01422 0.00000 -0.00134 -0.00134 2.05571 R15 2.06070 -0.00879 0.00000 -0.00149 -0.00149 2.05921 R16 7.22162 -0.02662 0.00000 0.16512 0.16506 7.38668 A1 1.98398 0.01149 0.00000 0.00562 0.00557 1.98954 A2 2.25771 -0.01353 0.00000 -0.00223 -0.00246 2.25525 A3 1.97634 0.00470 0.00000 0.00406 0.00406 1.98040 A4 2.14607 0.02769 0.00000 0.00173 0.00185 2.14791 A5 2.06825 -0.01383 0.00000 -0.00001 -0.00007 2.06818 A6 2.06709 -0.01399 0.00000 -0.00187 -0.00192 2.06516 A7 0.96562 -0.00919 0.00000 0.02381 0.02403 0.98965 A8 1.98011 0.01179 0.00000 -0.00070 -0.00061 1.97950 A9 2.25614 -0.01352 0.00000 -0.00457 -0.00479 2.25135 A10 2.39312 0.00102 0.00000 -0.00632 -0.00659 2.38653 A11 1.74471 -0.00567 0.00000 -0.00185 -0.00173 1.74298 A12 1.97300 0.00470 0.00000 -0.00128 -0.00135 1.97166 A13 0.96544 -0.00923 0.00000 0.02378 0.02400 0.98944 A14 1.74460 -0.00567 0.00000 -0.00185 -0.00173 1.74287 A15 2.39340 0.00103 0.00000 -0.00632 -0.00659 2.38680 A16 2.25623 -0.01354 0.00000 -0.00457 -0.00479 2.25144 A17 1.98010 0.01182 0.00000 -0.00070 -0.00061 1.97949 A18 1.97297 0.00470 0.00000 -0.00127 -0.00134 1.97163 A19 2.14607 0.02769 0.00000 0.00173 0.00184 2.14791 A20 2.06712 -0.01400 0.00000 -0.00187 -0.00192 2.06520 A21 2.06822 -0.01382 0.00000 -0.00001 -0.00006 2.06815 A22 2.25762 -0.01351 0.00000 -0.00223 -0.00245 2.25517 A23 1.98398 0.01146 0.00000 0.00561 0.00555 1.98954 A24 1.97638 0.00471 0.00000 0.00406 0.00407 1.98045 A25 0.93430 -0.00898 0.00000 -0.02587 -0.02554 0.90876 A26 2.40026 0.00005 0.00000 0.00457 0.00437 2.40463 A27 1.74528 -0.00499 0.00000 -0.00093 -0.00094 1.74434 A28 0.93448 -0.00893 0.00000 -0.02585 -0.02552 0.90896 A29 1.74539 -0.00499 0.00000 -0.00092 -0.00094 1.74445 A30 2.39997 0.00004 0.00000 0.00456 0.00436 2.40433 D1 -2.77179 -0.01114 0.00000 -0.02449 -0.02434 -2.79613 D2 0.43495 -0.00817 0.00000 -0.02175 -0.02166 0.41329 D3 -0.04128 -0.00103 0.00000 -0.00075 -0.00081 -0.04208 D4 -3.11773 0.00194 0.00000 0.00199 0.00188 -3.11585 D5 -1.22739 0.00706 0.00000 -0.01974 -0.01976 -1.24716 D6 2.74932 0.01181 0.00000 -0.01146 -0.01159 2.73773 D7 0.04523 0.00124 0.00000 0.00715 0.00709 0.05232 D8 1.84910 0.00409 0.00000 -0.02242 -0.02238 1.82672 D9 -0.45738 0.00885 0.00000 -0.01414 -0.01420 -0.47157 D10 3.12172 -0.00172 0.00000 0.00447 0.00448 3.12620 D11 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D12 -0.85031 -0.00942 0.00000 -0.01330 -0.01322 -0.86352 D13 1.60451 -0.00846 0.00000 -0.02965 -0.02959 1.57492 D14 -1.60495 0.00847 0.00000 0.02966 0.02960 -1.57535 D15 0.68676 -0.00094 0.00000 0.01635 0.01638 0.70314 D16 3.14158 0.00001 0.00000 0.00000 0.00000 3.14158 D17 0.84971 0.00942 0.00000 0.01331 0.01323 0.86294 D18 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D19 -0.68694 0.00095 0.00000 -0.01635 -0.01638 -0.70332 D20 1.22698 -0.00708 0.00000 0.01974 0.01976 1.24674 D21 -1.84950 -0.00411 0.00000 0.02242 0.02238 -1.82712 D22 -0.04518 -0.00123 0.00000 -0.00715 -0.00709 -0.05227 D23 -3.12167 0.00173 0.00000 -0.00446 -0.00446 -3.12613 D24 -2.74938 -0.01183 0.00000 0.01144 0.01156 -2.73782 D25 0.45733 -0.00887 0.00000 0.01412 0.01419 0.47151 D26 0.04133 0.00104 0.00000 0.00077 0.00082 0.04216 D27 2.77174 0.01112 0.00000 0.02449 0.02434 2.79607 D28 3.11778 -0.00193 0.00000 -0.00199 -0.00187 3.11590 D29 -0.43500 0.00815 0.00000 0.02173 0.02164 -0.41336 D30 1.19639 -0.00505 0.00000 -0.02899 -0.02893 1.16746 D31 -1.88006 -0.00208 0.00000 -0.02625 -0.02625 -1.90631 D32 3.14115 0.00000 0.00000 -0.00002 -0.00002 3.14113 D33 0.83583 0.00977 0.00000 -0.00897 -0.00913 0.82670 D34 -1.63874 0.00912 0.00000 -0.02382 -0.02384 -1.66258 D35 1.63830 -0.00911 0.00000 0.02382 0.02384 1.66213 D36 -0.66702 0.00066 0.00000 0.01487 0.01472 -0.65230 D37 -3.14159 0.00001 0.00000 0.00002 0.00002 -3.14158 D38 -0.83644 -0.00977 0.00000 0.00895 0.00912 -0.82732 D39 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D40 0.66685 -0.00065 0.00000 -0.01485 -0.01470 0.65215 D41 -1.19681 0.00504 0.00000 0.02897 0.02891 -1.16790 D42 1.87963 0.00207 0.00000 0.02621 0.02621 1.90585 Item Value Threshold Converged? Maximum Force 0.027691 0.000450 NO RMS Force 0.009870 0.000300 NO Maximum Displacement 0.110969 0.001800 NO RMS Displacement 0.040843 0.001200 NO Predicted change in Energy=-8.465999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930600 0.169721 0.253711 2 6 0 1.264003 -0.405431 -0.803148 3 6 0 0.477348 0.323856 -1.694104 4 6 0 -0.477689 -0.324230 1.694249 5 6 0 -1.263926 0.405439 0.803221 6 6 0 -1.930294 -0.169329 -0.253992 7 1 0 2.749454 -0.434779 0.642894 8 1 0 1.301885 -1.486853 -0.914016 9 1 0 -1.301645 1.486846 0.914304 10 1 0 -1.990843 -1.216837 -0.541122 11 1 0 -2.748948 0.435408 -0.643251 12 1 0 1.991043 1.217283 0.540668 13 1 0 0.352614 -0.163903 -2.661630 14 1 0 0.304519 1.397876 -1.734423 15 1 0 -0.304991 -1.398276 1.734406 16 1 0 -0.353103 0.163301 2.661898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375537 0.000000 3 C 2.435094 1.394449 0.000000 4 C 2.849385 3.045830 3.579532 0.000000 5 C 3.250003 3.102960 3.045542 1.394459 0.000000 6 C 3.908865 3.249747 2.848490 2.435097 1.375537 7 H 1.089681 2.073274 3.346573 3.395883 4.103522 8 H 2.122053 1.087751 2.137069 3.364762 3.621196 9 H 3.552267 3.621173 3.364692 2.137103 1.087751 10 H 4.234621 3.364678 3.129707 2.843109 2.228777 11 H 4.772137 4.103212 3.394955 3.346576 2.073275 12 H 1.087834 2.228818 2.843183 3.130759 3.364945 13 H 3.331751 2.083968 1.090676 4.437205 3.865559 14 H 2.846960 2.244949 1.088583 3.915775 3.143977 15 H 3.106274 3.144306 3.915670 1.088582 2.245005 16 H 3.318841 3.865880 4.437362 1.090666 2.083965 6 7 8 9 10 6 C 0.000000 7 H 4.772307 0.000000 8 H 3.552251 2.371980 0.000000 9 H 2.122034 4.491960 4.354768 0.000000 10 H 1.087835 4.948123 3.324757 3.146928 0.000000 11 H 1.089689 5.713477 4.491953 2.371958 1.820733 12 H 4.234509 1.820700 3.146967 3.324765 4.790681 13 H 3.317894 4.091222 2.388611 4.271867 3.331218 14 H 3.105189 3.871429 3.160611 3.098940 3.678230 15 H 2.847041 3.383690 3.099038 3.160666 2.837788 16 H 3.331754 3.749659 4.271903 2.388637 3.853091 11 12 13 14 15 11 H 0.000000 12 H 4.947778 0.000000 13 H 3.748695 3.853160 0.000000 14 H 3.382405 2.837784 1.816915 0.000000 15 H 3.871507 3.679393 4.613160 4.496970 0.000000 16 H 4.091225 3.332494 5.380060 4.613489 1.816887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652506 -1.017441 0.233270 2 6 0 1.482385 0.180681 -0.420693 3 6 0 1.136611 1.362378 0.233921 4 6 0 -1.137003 -1.362415 -0.234303 5 6 0 -1.482366 -0.180800 0.420699 6 6 0 -1.652132 1.017572 -0.232896 7 1 0 2.235602 -1.748610 -0.326012 8 1 0 1.560846 0.195556 -1.505508 9 1 0 -1.560768 -0.195938 1.505515 10 1 0 -1.590211 1.235425 -1.296893 11 1 0 -2.235013 1.748744 0.326622 12 1 0 1.590562 -1.235088 1.297307 13 1 0 1.422868 2.261054 -0.313812 14 1 0 0.997913 1.540120 1.298902 15 1 0 -0.998357 -1.539957 -1.299323 16 1 0 -1.423446 -2.261156 0.313206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4649006 2.6034058 1.8715634 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2852324400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.532322673 A.U. after 12 cycles Convg = 0.9116D-08 -V/T = 2.0040 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003557677 -0.021613973 0.019388663 2 6 -0.010976566 0.039442541 -0.006328260 3 6 -0.009687358 -0.024903187 -0.014279335 4 6 0.009575284 0.024957112 0.014260392 5 6 0.011045585 -0.039464942 0.006438781 6 6 -0.003525268 0.021581611 -0.019490852 7 1 -0.013235788 0.004652029 0.011673783 8 1 0.007654419 0.011781915 -0.005210761 9 1 -0.007654154 -0.011782221 0.005212727 10 1 0.008538196 0.009821646 0.014402781 11 1 0.013238073 -0.004659821 -0.011666940 12 1 -0.008553300 -0.009823299 -0.014395419 13 1 -0.014396016 0.004246716 0.009823782 14 1 0.010276874 -0.012175816 0.012155713 15 1 -0.010265617 0.012177748 -0.012167634 16 1 0.014407958 -0.004238058 -0.009817422 ------------------------------------------------------------------- Cartesian Forces: Max 0.039464942 RMS 0.014650738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028603275 RMS 0.009760458 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.01877 0.00492 0.01036 0.00491 0.01983 Eigenvalues --- 0.02038 0.02256 0.02270 0.02299 0.02384 Eigenvalues --- 0.02806 0.03181 0.03323 0.03495 0.06739 Eigenvalues --- 0.06912 0.09985 0.10151 0.10684 0.10707 Eigenvalues --- 0.11448 0.12229 0.13379 0.13628 0.15954 Eigenvalues --- 0.15964 0.16884 0.21677 0.34426 0.34449 Eigenvalues --- 0.34449 0.34449 0.34455 0.34456 0.34456 Eigenvalues --- 0.34479 0.34619 0.34643 0.42963 0.45425 Eigenvalues --- 0.48309 0.483091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03664 -0.00183 -0.00127 0.03731 0.00015 R6 R7 R8 R9 R10 1 -0.64273 0.00205 0.00164 0.03734 0.00164 R11 R12 R13 R14 R15 1 0.00205 -0.03661 0.00015 -0.00127 -0.00184 R16 A1 A2 A3 A4 1 0.64514 0.00998 0.00113 0.00927 -0.00517 A5 A6 A7 A8 A9 1 0.00522 0.00007 0.08797 -0.01043 -0.00669 A10 A11 A12 A13 A14 1 -0.02160 -0.00081 -0.00944 0.08795 -0.00081 A15 A16 A17 A18 A19 1 -0.02162 -0.00668 -0.01044 -0.00943 -0.00519 A20 A21 A22 A23 A24 1 0.00008 0.00523 0.00114 0.00996 0.00928 A25 A26 A27 A28 A29 1 -0.07944 0.01603 0.00174 -0.07945 0.00175 A30 D1 D2 D3 D4 1 0.01601 -0.05651 -0.05871 0.01128 0.00908 D5 D6 D7 D8 D9 1 -0.08543 -0.06430 0.00935 -0.08304 -0.06191 D10 D11 D12 D13 D14 1 0.01174 0.00004 -0.03701 -0.09131 0.09133 D15 D16 D17 D18 D19 1 0.05428 -0.00002 0.03705 -0.00001 -0.05431 D20 D21 D22 D23 D24 1 0.08546 0.08311 -0.00937 -0.01172 0.06427 D25 D26 D27 D28 D29 1 0.06192 -0.01126 0.05654 -0.00909 0.05870 D30 D31 D32 D33 D34 1 -0.07970 -0.08191 -0.00004 -0.03802 -0.09048 D35 D36 D37 D38 D39 1 0.09046 0.05249 0.00002 0.03798 0.00001 D40 D41 D42 1 -0.05246 0.07967 0.08184 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03664 -0.03664 -0.00996 0.01877 2 R2 0.00183 -0.00183 -0.01891 0.00492 3 R3 0.00127 -0.00127 0.00000 0.01036 4 R4 -0.03731 0.03731 -0.00129 0.00491 5 R5 -0.00015 0.00015 -0.00006 0.01983 6 R6 0.64273 -0.64273 0.00525 0.02038 7 R7 -0.00205 0.00205 -0.00004 0.02256 8 R8 -0.00164 0.00164 0.00381 0.02270 9 R9 -0.03734 0.03734 0.00000 0.02299 10 R10 -0.00164 0.00164 0.00721 0.02384 11 R11 -0.00205 0.00205 -0.00796 0.02806 12 R12 0.03661 -0.03661 0.00000 0.03181 13 R13 -0.00015 0.00015 -0.00273 0.03323 14 R14 0.00127 -0.00127 0.00001 0.03495 15 R15 0.00184 -0.00184 -0.00007 0.06739 16 R16 -0.64514 0.64514 0.01203 0.06912 17 A1 -0.00998 0.00998 -0.00258 0.09985 18 A2 -0.00113 0.00113 0.00000 0.10151 19 A3 -0.00927 0.00927 -0.00337 0.10684 20 A4 0.00517 -0.00517 0.00004 0.10707 21 A5 -0.00522 0.00522 0.00001 0.11448 22 A6 -0.00007 0.00007 0.00297 0.12229 23 A7 -0.08797 0.08797 -0.01708 0.13379 24 A8 0.01043 -0.01043 -0.00002 0.13628 25 A9 0.00669 -0.00669 0.00001 0.15954 26 A10 0.02160 -0.02160 -0.00009 0.15964 27 A11 0.00081 -0.00081 0.00002 0.16884 28 A12 0.00944 -0.00944 0.02618 0.21677 29 A13 -0.08795 0.08795 -0.01213 0.34426 30 A14 0.00081 -0.00081 0.00051 0.34449 31 A15 0.02162 -0.02162 -0.00001 0.34449 32 A16 0.00668 -0.00668 0.00013 0.34449 33 A17 0.01044 -0.01044 -0.00027 0.34455 34 A18 0.00943 -0.00943 -0.00034 0.34456 35 A19 0.00519 -0.00519 -0.00019 0.34456 36 A20 -0.00008 0.00008 -0.00948 0.34479 37 A21 -0.00523 0.00523 0.00000 0.34619 38 A22 -0.00114 0.00114 -0.00984 0.34643 39 A23 -0.00996 0.00996 0.00401 0.42963 40 A24 -0.00928 0.00928 0.00690 0.45425 41 A25 0.07944 -0.07944 0.00005 0.48309 42 A26 -0.01603 0.01603 0.00000 0.48309 43 A27 -0.00174 0.00174 0.000001000.00000 44 A28 0.07945 -0.07945 0.000001000.00000 45 A29 -0.00175 0.00175 0.000001000.00000 46 A30 -0.01601 0.01601 0.000001000.00000 47 D1 0.05651 -0.05651 0.000001000.00000 48 D2 0.05871 -0.05871 0.000001000.00000 49 D3 -0.01128 0.01128 0.000001000.00000 50 D4 -0.00908 0.00908 0.000001000.00000 51 D5 0.08543 -0.08543 0.000001000.00000 52 D6 0.06430 -0.06430 0.000001000.00000 53 D7 -0.00935 0.00935 0.000001000.00000 54 D8 0.08304 -0.08304 0.000001000.00000 55 D9 0.06191 -0.06191 0.000001000.00000 56 D10 -0.01174 0.01174 0.000001000.00000 57 D11 -0.00004 0.00004 0.000001000.00000 58 D12 0.03701 -0.03701 0.000001000.00000 59 D13 0.09131 -0.09131 0.000001000.00000 60 D14 -0.09133 0.09133 0.000001000.00000 61 D15 -0.05428 0.05428 0.000001000.00000 62 D16 0.00002 -0.00002 0.000001000.00000 63 D17 -0.03705 0.03705 0.000001000.00000 64 D18 0.00001 -0.00001 0.000001000.00000 65 D19 0.05431 -0.05431 0.000001000.00000 66 D20 -0.08546 0.08546 0.000001000.00000 67 D21 -0.08311 0.08311 0.000001000.00000 68 D22 0.00937 -0.00937 0.000001000.00000 69 D23 0.01172 -0.01172 0.000001000.00000 70 D24 -0.06427 0.06427 0.000001000.00000 71 D25 -0.06192 0.06192 0.000001000.00000 72 D26 0.01126 -0.01126 0.000001000.00000 73 D27 -0.05654 0.05654 0.000001000.00000 74 D28 0.00909 -0.00909 0.000001000.00000 75 D29 -0.05870 0.05870 0.000001000.00000 76 D30 0.07970 -0.07970 0.000001000.00000 77 D31 0.08191 -0.08191 0.000001000.00000 78 D32 0.00004 -0.00004 0.000001000.00000 79 D33 0.03802 -0.03802 0.000001000.00000 80 D34 0.09048 -0.09048 0.000001000.00000 81 D35 -0.09046 0.09046 0.000001000.00000 82 D36 -0.05249 0.05249 0.000001000.00000 83 D37 -0.00002 0.00002 0.000001000.00000 84 D38 -0.03798 0.03798 0.000001000.00000 85 D39 -0.00001 0.00001 0.000001000.00000 86 D40 0.05246 -0.05246 0.000001000.00000 87 D41 -0.07967 0.07967 0.000001000.00000 88 D42 -0.08184 0.08184 0.000001000.00000 RFO step: Lambda0=2.307535272D-02 Lambda=-2.35334524D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.123 Iteration 1 RMS(Cart)= 0.03714118 RMS(Int)= 0.00385715 Iteration 2 RMS(Cart)= 0.00571810 RMS(Int)= 0.00011923 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00011917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59939 0.01099 0.00000 -0.00986 -0.00975 2.58964 R2 2.05920 -0.00836 0.00000 -0.00233 -0.00233 2.05687 R3 2.05571 -0.01373 0.00000 -0.00248 -0.00248 2.05323 R4 2.63513 -0.00299 0.00000 0.00958 0.00962 2.64474 R5 2.05555 -0.01092 0.00000 -0.00140 -0.00140 2.05415 R6 6.76434 -0.02041 0.00000 -0.23756 -0.23770 6.52663 R7 2.06108 -0.00897 0.00000 -0.00131 -0.00131 2.05977 R8 2.05712 -0.01409 0.00000 -0.00166 -0.00166 2.05547 R9 2.63515 -0.00310 0.00000 0.00957 0.00960 2.64475 R10 2.05712 -0.01409 0.00000 -0.00166 -0.00166 2.05547 R11 2.06106 -0.00896 0.00000 -0.00131 -0.00131 2.05975 R12 2.59939 0.01107 0.00000 -0.00984 -0.00973 2.58966 R13 2.05555 -0.01092 0.00000 -0.00140 -0.00140 2.05415 R14 2.05571 -0.01373 0.00000 -0.00248 -0.00248 2.05323 R15 2.05921 -0.00836 0.00000 -0.00234 -0.00234 2.05688 R16 7.38668 -0.02860 0.00000 0.13212 0.13214 7.51882 A1 1.98954 0.01097 0.00000 0.00865 0.00852 1.99806 A2 2.25525 -0.01322 0.00000 -0.00620 -0.00642 2.24883 A3 1.98040 0.00460 0.00000 0.00520 0.00523 1.98563 A4 2.14791 0.02664 0.00000 0.00389 0.00397 2.15188 A5 2.06818 -0.01319 0.00000 -0.00089 -0.00094 2.06725 A6 2.06516 -0.01358 0.00000 -0.00331 -0.00336 2.06181 A7 0.98965 -0.00923 0.00000 0.02186 0.02197 1.01162 A8 1.97950 0.01179 0.00000 0.00265 0.00284 1.98234 A9 2.25135 -0.01323 0.00000 -0.00865 -0.00885 2.24251 A10 2.38653 0.00194 0.00000 -0.00723 -0.00751 2.37902 A11 1.74298 -0.00618 0.00000 -0.00324 -0.00305 1.73993 A12 1.97166 0.00457 0.00000 0.00018 0.00007 1.97172 A13 0.98944 -0.00928 0.00000 0.02182 0.02193 1.01137 A14 1.74287 -0.00619 0.00000 -0.00324 -0.00305 1.73982 A15 2.38680 0.00195 0.00000 -0.00723 -0.00751 2.37929 A16 2.25144 -0.01325 0.00000 -0.00865 -0.00884 2.24260 A17 1.97949 0.01182 0.00000 0.00266 0.00285 1.98234 A18 1.97163 0.00457 0.00000 0.00019 0.00007 1.97170 A19 2.14791 0.02664 0.00000 0.00388 0.00396 2.15187 A20 2.06520 -0.01359 0.00000 -0.00331 -0.00335 2.06185 A21 2.06815 -0.01318 0.00000 -0.00089 -0.00093 2.06722 A22 2.25517 -0.01320 0.00000 -0.00620 -0.00641 2.24876 A23 1.98954 0.01093 0.00000 0.00863 0.00850 1.99804 A24 1.98045 0.00461 0.00000 0.00520 0.00523 1.98568 A25 0.90876 -0.00857 0.00000 -0.02576 -0.02544 0.88332 A26 2.40463 -0.00061 0.00000 0.00323 0.00311 2.40774 A27 1.74434 -0.00442 0.00000 -0.00276 -0.00283 1.74150 A28 0.90896 -0.00852 0.00000 -0.02572 -0.02540 0.88356 A29 1.74445 -0.00442 0.00000 -0.00276 -0.00283 1.74162 A30 2.40433 -0.00062 0.00000 0.00322 0.00311 2.40744 D1 -2.79613 -0.01034 0.00000 -0.03132 -0.03118 -2.82731 D2 0.41329 -0.00742 0.00000 -0.02566 -0.02557 0.38772 D3 -0.04208 -0.00091 0.00000 -0.00509 -0.00520 -0.04728 D4 -3.11585 0.00201 0.00000 0.00057 0.00042 -3.11544 D5 -1.24716 0.00861 0.00000 -0.01375 -0.01372 -1.26088 D6 2.73773 0.01206 0.00000 -0.00369 -0.00377 2.73396 D7 0.05232 0.00143 0.00000 0.01137 0.01126 0.06358 D8 1.82672 0.00571 0.00000 -0.01931 -0.01923 1.80749 D9 -0.47157 0.00916 0.00000 -0.00925 -0.00929 -0.48086 D10 3.12620 -0.00147 0.00000 0.00581 0.00575 3.13195 D11 3.14117 0.00000 0.00000 0.00000 0.00001 3.14118 D12 -0.86352 -0.00893 0.00000 -0.01570 -0.01566 -0.87918 D13 1.57492 -0.00776 0.00000 -0.03230 -0.03221 1.54271 D14 -1.57535 0.00777 0.00000 0.03231 0.03222 -1.54313 D15 0.70314 -0.00116 0.00000 0.01661 0.01656 0.71970 D16 3.14158 0.00001 0.00000 0.00000 0.00000 3.14159 D17 0.86294 0.00893 0.00000 0.01571 0.01567 0.87861 D18 3.14143 0.00000 0.00000 0.00001 0.00001 3.14144 D19 -0.70332 0.00117 0.00000 -0.01660 -0.01655 -0.71986 D20 1.24674 -0.00863 0.00000 0.01372 0.01369 1.26044 D21 -1.82712 -0.00573 0.00000 0.01930 0.01922 -1.80789 D22 -0.05227 -0.00142 0.00000 -0.01137 -0.01126 -0.06353 D23 -3.12613 0.00148 0.00000 -0.00579 -0.00573 -3.13186 D24 -2.73782 -0.01209 0.00000 0.00364 0.00373 -2.73409 D25 0.47151 -0.00919 0.00000 0.00922 0.00926 0.48077 D26 0.04216 0.00092 0.00000 0.00511 0.00523 0.04738 D27 2.79607 0.01032 0.00000 0.03130 0.03117 2.82724 D28 3.11590 -0.00200 0.00000 -0.00056 -0.00041 3.11550 D29 -0.41336 0.00740 0.00000 0.02563 0.02554 -0.38783 D30 1.16746 -0.00343 0.00000 -0.03282 -0.03275 1.13471 D31 -1.90631 -0.00052 0.00000 -0.02716 -0.02713 -1.93344 D32 3.14113 0.00000 0.00000 -0.00002 -0.00003 3.14110 D33 0.82670 0.00984 0.00000 -0.00640 -0.00661 0.82009 D34 -1.66258 0.00943 0.00000 -0.01822 -0.01824 -1.68082 D35 1.66213 -0.00942 0.00000 0.01822 0.01824 1.68038 D36 -0.65230 0.00042 0.00000 0.01185 0.01166 -0.64064 D37 -3.14158 0.00001 0.00000 0.00003 0.00003 -3.14155 D38 -0.82732 -0.00984 0.00000 0.00639 0.00659 -0.82073 D39 3.14143 0.00000 0.00000 0.00001 0.00001 3.14144 D40 0.65215 -0.00041 0.00000 -0.01181 -0.01162 0.64053 D41 -1.16790 0.00341 0.00000 0.03278 0.03272 -1.13519 D42 1.90585 0.00049 0.00000 0.02711 0.02708 1.93293 Item Value Threshold Converged? Maximum Force 0.028603 0.000450 NO RMS Force 0.009760 0.000300 NO Maximum Displacement 0.122267 0.001800 NO RMS Displacement 0.041751 0.001200 NO Predicted change in Energy=-2.070478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.964231 0.167484 0.268491 2 6 0 1.273910 -0.407478 -0.766308 3 6 0 0.450688 0.316143 -1.636588 4 6 0 -0.451069 -0.316513 1.636780 5 6 0 -1.273836 0.407490 0.766386 6 6 0 -1.963888 -0.167100 -0.268815 7 1 0 2.781350 -0.437631 0.656909 8 1 0 1.313890 -1.487964 -0.878286 9 1 0 -1.313651 1.487961 0.878567 10 1 0 -2.023296 -1.215006 -0.549701 11 1 0 -2.780795 0.438251 -0.657327 12 1 0 2.023532 1.215440 0.549209 13 1 0 0.304379 -0.168150 -2.602052 14 1 0 0.278526 1.389626 -1.669722 15 1 0 -0.279032 -1.390021 1.669753 16 1 0 -0.304911 0.167560 2.602366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370377 0.000000 3 C 2.437671 1.399539 0.000000 4 C 2.817826 2.959503 3.453745 0.000000 5 C 3.284902 3.082910 2.959157 1.399540 0.000000 6 C 3.978789 3.284603 2.816825 2.437671 1.370390 7 H 1.088446 2.073362 3.355635 3.379845 4.143760 8 H 2.116258 1.087008 2.138911 3.288303 3.604721 9 H 3.586135 3.604688 3.288169 2.138939 1.087008 10 H 4.298963 3.401556 3.105855 2.838994 2.219520 11 H 4.842079 4.143400 3.378808 3.355625 2.073362 12 H 1.086523 2.219546 2.839064 3.106982 3.401850 13 H 3.332833 2.089790 1.089985 4.308180 3.764107 14 H 2.844627 2.244221 1.087706 3.791593 3.051073 15 H 3.069460 3.051461 3.791487 1.087706 2.244271 16 H 3.255147 3.764480 4.308333 1.089974 2.089786 6 7 8 9 10 6 C 0.000000 7 H 4.842255 0.000000 8 H 3.586079 2.369274 0.000000 9 H 2.116252 4.530571 4.341271 0.000000 10 H 1.086523 5.014463 3.364414 3.138403 0.000000 11 H 1.088453 5.782028 4.530516 2.369256 1.821716 12 H 4.298849 1.821684 3.138428 3.364452 4.846802 13 H 3.254079 4.102296 2.394241 4.180363 3.275076 14 H 3.068283 3.875076 3.158936 3.006406 3.651978 15 H 2.844701 3.361374 3.006575 3.158986 2.828262 16 H 3.332849 3.698117 4.180456 2.394264 3.847058 11 12 13 14 15 11 H 0.000000 12 H 5.014112 0.000000 13 H 3.697023 3.847110 0.000000 14 H 3.359986 2.828258 1.815647 0.000000 15 H 3.875139 3.653196 4.481256 4.380571 0.000000 16 H 4.102301 3.276455 5.250705 4.481583 1.815624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767264 0.883717 0.232705 2 6 0 -1.456867 -0.282170 -0.417136 3 6 0 -0.959460 -1.416214 0.234966 4 6 0 0.959898 1.416317 -0.235342 5 6 0 1.456840 0.282289 0.417146 6 6 0 1.766853 -0.883912 -0.232340 7 1 0 -2.415861 1.553937 -0.328403 8 1 0 -1.537606 -0.308197 -1.500830 9 1 0 1.537490 0.308563 1.500840 10 1 0 1.724959 -1.103697 -1.295577 11 1 0 2.415221 -1.554166 0.329004 12 1 0 -1.725324 1.103307 1.295980 13 1 0 -1.139912 -2.344819 -0.306510 14 1 0 -0.801334 -1.569757 1.300107 15 1 0 0.801836 1.569668 -1.300520 16 1 0 1.140531 2.345001 0.305916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600846 2.6180343 1.8943287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1261920628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.534302246 A.U. after 13 cycles Convg = 0.5101D-08 -V/T = 2.0039 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001358177 -0.019209028 0.020918940 2 6 -0.015448116 0.037780751 -0.013172126 3 6 -0.006650268 -0.025677561 -0.014621608 4 6 0.006520344 0.025737015 0.014598012 5 6 0.015523025 -0.037813309 0.013298849 6 6 -0.001315837 0.019179766 -0.021029965 7 1 -0.012337971 0.004578453 0.011396973 8 1 0.007195974 0.011116552 -0.005435286 9 1 -0.007196908 -0.011116909 0.005436760 10 1 0.008066441 0.009160197 0.013475925 11 1 0.012340128 -0.004585719 -0.011392205 12 1 -0.008082353 -0.009162041 -0.013466626 13 1 -0.013070368 0.003915907 0.009807475 14 1 0.010163064 -0.011533917 0.011423174 15 1 -0.010150822 0.011535911 -0.011435840 16 1 0.013085489 -0.003906067 -0.009802451 ------------------------------------------------------------------- Cartesian Forces: Max 0.037813309 RMS 0.014519166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030340219 RMS 0.009493510 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.01977 0.00640 0.01032 0.01922 0.00494 Eigenvalues --- 0.01980 0.02268 0.02299 0.02349 0.02481 Eigenvalues --- 0.02755 0.03082 0.03369 0.03577 0.06724 Eigenvalues --- 0.06922 0.09799 0.10196 0.10680 0.10840 Eigenvalues --- 0.11441 0.12200 0.13452 0.13700 0.15948 Eigenvalues --- 0.15960 0.16937 0.21597 0.34426 0.34449 Eigenvalues --- 0.34449 0.34449 0.34455 0.34456 0.34456 Eigenvalues --- 0.34480 0.34619 0.34644 0.42812 0.45480 Eigenvalues --- 0.48309 0.483091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03599 -0.00171 -0.00110 0.03707 0.00028 R6 R7 R8 R9 R10 1 -0.63991 0.00218 0.00182 0.03709 0.00182 R11 R12 R13 R14 R15 1 0.00217 -0.03597 0.00028 -0.00110 -0.00171 R16 A1 A2 A3 A4 1 0.64707 0.00917 -0.00027 0.00945 -0.00819 A5 A6 A7 A8 A9 1 0.00664 0.00177 0.09054 -0.01032 -0.00809 A10 A11 A12 A13 A14 1 -0.02404 0.00045 -0.00989 0.09053 0.00046 A15 A16 A17 A18 A19 1 -0.02406 -0.00808 -0.01033 -0.00987 -0.00821 A20 A21 A22 A23 A24 1 0.00178 0.00665 -0.00026 0.00915 0.00947 A25 A26 A27 A28 A29 1 -0.07658 0.01519 0.00129 -0.07659 0.00130 A30 D1 D2 D3 D4 1 0.01517 -0.05380 -0.05757 0.01167 0.00790 D5 D6 D7 D8 D9 1 -0.08794 -0.06721 0.00806 -0.08398 -0.06326 D10 D11 D12 D13 D14 1 0.01201 0.00005 -0.03700 -0.09142 0.09144 D15 D16 D17 D18 D19 1 0.05439 -0.00002 0.03704 -0.00001 -0.05442 D20 D21 D22 D23 D24 1 0.08797 0.08406 -0.00808 -0.01200 0.06718 D25 D26 D27 D28 D29 1 0.06327 -0.01165 0.05383 -0.00792 0.05756 D30 D31 D32 D33 D34 1 -0.07812 -0.08189 -0.00004 -0.03896 -0.09054 D35 D36 D37 D38 D39 1 0.09052 0.05160 0.00002 0.03892 0.00001 D40 D41 D42 1 -0.05158 0.07809 0.08183 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03599 -0.03599 -0.01665 0.01977 2 R2 0.00171 -0.00171 -0.01771 0.00640 3 R3 0.00110 -0.00110 -0.00001 0.01032 4 R4 -0.03707 0.03707 -0.00006 0.01922 5 R5 -0.00028 0.00028 -0.00001 0.00494 6 R6 0.63991 -0.63991 0.00523 0.01980 7 R7 -0.00218 0.00218 0.00411 0.02268 8 R8 -0.00182 0.00182 0.00000 0.02299 9 R9 -0.03709 0.03709 -0.00005 0.02349 10 R10 -0.00182 0.00182 0.00690 0.02481 11 R11 -0.00217 0.00217 -0.00710 0.02755 12 R12 0.03597 -0.03597 0.00000 0.03082 13 R13 -0.00028 0.00028 -0.00341 0.03369 14 R14 0.00110 -0.00110 0.00001 0.03577 15 R15 0.00171 -0.00171 -0.00007 0.06724 16 R16 -0.64707 0.64707 0.01122 0.06922 17 A1 -0.00917 0.00917 -0.00267 0.09799 18 A2 0.00027 -0.00027 0.00000 0.10196 19 A3 -0.00945 0.00945 -0.00001 0.10680 20 A4 0.00819 -0.00819 -0.00302 0.10840 21 A5 -0.00664 0.00664 0.00001 0.11441 22 A6 -0.00177 0.00177 -0.00428 0.12200 23 A7 -0.09054 0.09054 -0.01622 0.13452 24 A8 0.01032 -0.01032 -0.00003 0.13700 25 A9 0.00809 -0.00809 0.00001 0.15948 26 A10 0.02404 -0.02404 -0.00021 0.15960 27 A11 -0.00045 0.00045 0.00003 0.16937 28 A12 0.00989 -0.00989 0.02455 0.21597 29 A13 -0.09053 0.09053 -0.01140 0.34426 30 A14 -0.00046 0.00046 0.00061 0.34449 31 A15 0.02406 -0.02406 -0.00001 0.34449 32 A16 0.00808 -0.00808 0.00016 0.34449 33 A17 0.01033 -0.01033 -0.00038 0.34455 34 A18 0.00987 -0.00987 -0.00032 0.34456 35 A19 0.00821 -0.00821 -0.00027 0.34456 36 A20 -0.00178 0.00178 -0.00889 0.34480 37 A21 -0.00665 0.00665 0.00000 0.34619 38 A22 0.00026 -0.00026 -0.00930 0.34644 39 A23 -0.00915 0.00915 0.00317 0.42812 40 A24 -0.00947 0.00947 0.01066 0.45480 41 A25 0.07658 -0.07658 0.00005 0.48309 42 A26 -0.01519 0.01519 0.00000 0.48309 43 A27 -0.00129 0.00129 0.000001000.00000 44 A28 0.07659 -0.07659 0.000001000.00000 45 A29 -0.00130 0.00130 0.000001000.00000 46 A30 -0.01517 0.01517 0.000001000.00000 47 D1 0.05380 -0.05380 0.000001000.00000 48 D2 0.05757 -0.05757 0.000001000.00000 49 D3 -0.01167 0.01167 0.000001000.00000 50 D4 -0.00790 0.00790 0.000001000.00000 51 D5 0.08794 -0.08794 0.000001000.00000 52 D6 0.06721 -0.06721 0.000001000.00000 53 D7 -0.00806 0.00806 0.000001000.00000 54 D8 0.08398 -0.08398 0.000001000.00000 55 D9 0.06326 -0.06326 0.000001000.00000 56 D10 -0.01201 0.01201 0.000001000.00000 57 D11 -0.00005 0.00005 0.000001000.00000 58 D12 0.03700 -0.03700 0.000001000.00000 59 D13 0.09142 -0.09142 0.000001000.00000 60 D14 -0.09144 0.09144 0.000001000.00000 61 D15 -0.05439 0.05439 0.000001000.00000 62 D16 0.00002 -0.00002 0.000001000.00000 63 D17 -0.03704 0.03704 0.000001000.00000 64 D18 0.00001 -0.00001 0.000001000.00000 65 D19 0.05442 -0.05442 0.000001000.00000 66 D20 -0.08797 0.08797 0.000001000.00000 67 D21 -0.08406 0.08406 0.000001000.00000 68 D22 0.00808 -0.00808 0.000001000.00000 69 D23 0.01200 -0.01200 0.000001000.00000 70 D24 -0.06718 0.06718 0.000001000.00000 71 D25 -0.06327 0.06327 0.000001000.00000 72 D26 0.01165 -0.01165 0.000001000.00000 73 D27 -0.05383 0.05383 0.000001000.00000 74 D28 0.00792 -0.00792 0.000001000.00000 75 D29 -0.05756 0.05756 0.000001000.00000 76 D30 0.07812 -0.07812 0.000001000.00000 77 D31 0.08189 -0.08189 0.000001000.00000 78 D32 0.00004 -0.00004 0.000001000.00000 79 D33 0.03896 -0.03896 0.000001000.00000 80 D34 0.09054 -0.09054 0.000001000.00000 81 D35 -0.09052 0.09052 0.000001000.00000 82 D36 -0.05160 0.05160 0.000001000.00000 83 D37 -0.00002 0.00002 0.000001000.00000 84 D38 -0.03892 0.03892 0.000001000.00000 85 D39 -0.00001 0.00001 0.000001000.00000 86 D40 0.05158 -0.05158 0.000001000.00000 87 D41 -0.07809 0.07809 0.000001000.00000 88 D42 -0.08183 0.08183 0.000001000.00000 RFO step: Lambda0=2.924924136D-02 Lambda=-2.14914807D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.158 Iteration 1 RMS(Cart)= 0.03630456 RMS(Int)= 0.00455301 Iteration 2 RMS(Cart)= 0.00679590 RMS(Int)= 0.00012197 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00012185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58964 0.01468 0.00000 -0.00857 -0.00847 2.58117 R2 2.05687 -0.00774 0.00000 -0.00266 -0.00266 2.05420 R3 2.05323 -0.01276 0.00000 -0.00281 -0.00281 2.05042 R4 2.64474 -0.00729 0.00000 0.00816 0.00815 2.65289 R5 2.05415 -0.01023 0.00000 -0.00164 -0.00164 2.05251 R6 6.52663 -0.01607 0.00000 -0.24444 -0.24455 6.28208 R7 2.05977 -0.00867 0.00000 -0.00175 -0.00175 2.05802 R8 2.05547 -0.01334 0.00000 -0.00206 -0.00206 2.05340 R9 2.64475 -0.00741 0.00000 0.00813 0.00812 2.65287 R10 2.05547 -0.01334 0.00000 -0.00206 -0.00206 2.05340 R11 2.05975 -0.00866 0.00000 -0.00175 -0.00175 2.05800 R12 2.58966 0.01476 0.00000 -0.00854 -0.00844 2.58122 R13 2.05415 -0.01023 0.00000 -0.00164 -0.00164 2.05251 R14 2.05323 -0.01276 0.00000 -0.00281 -0.00281 2.05042 R15 2.05688 -0.00775 0.00000 -0.00266 -0.00266 2.05421 R16 7.51882 -0.03034 0.00000 0.11700 0.11703 7.63586 A1 1.99806 0.01009 0.00000 0.00928 0.00914 2.00721 A2 2.24883 -0.01254 0.00000 -0.00802 -0.00822 2.24061 A3 1.98563 0.00444 0.00000 0.00588 0.00591 1.99154 A4 2.15188 0.02452 0.00000 0.00395 0.00403 2.15592 A5 2.06725 -0.01211 0.00000 -0.00093 -0.00098 2.06627 A6 2.06181 -0.01254 0.00000 -0.00344 -0.00349 2.05832 A7 1.01162 -0.00902 0.00000 0.02139 0.02146 1.03308 A8 1.98234 0.01143 0.00000 0.00422 0.00444 1.98678 A9 2.24251 -0.01260 0.00000 -0.01070 -0.01089 2.23162 A10 2.37902 0.00295 0.00000 -0.00748 -0.00777 2.37125 A11 1.73993 -0.00663 0.00000 -0.00383 -0.00361 1.73633 A12 1.97172 0.00433 0.00000 0.00068 0.00055 1.97228 A13 1.01137 -0.00907 0.00000 0.02134 0.02140 1.03277 A14 1.73982 -0.00663 0.00000 -0.00384 -0.00361 1.73621 A15 2.37929 0.00296 0.00000 -0.00748 -0.00778 2.37152 A16 2.24260 -0.01262 0.00000 -0.01070 -0.01088 2.23172 A17 1.98234 0.01146 0.00000 0.00423 0.00446 1.98680 A18 1.97170 0.00433 0.00000 0.00069 0.00056 1.97227 A19 2.15187 0.02451 0.00000 0.00395 0.00402 2.15589 A20 2.06185 -0.01255 0.00000 -0.00343 -0.00348 2.05837 A21 2.06722 -0.01210 0.00000 -0.00093 -0.00097 2.06625 A22 2.24876 -0.01252 0.00000 -0.00801 -0.00821 2.24054 A23 1.99804 0.01006 0.00000 0.00926 0.00912 2.00716 A24 1.98568 0.00444 0.00000 0.00588 0.00591 1.99159 A25 0.88332 -0.00783 0.00000 -0.02470 -0.02440 0.85892 A26 2.40774 -0.00115 0.00000 0.00262 0.00255 2.41029 A27 1.74150 -0.00388 0.00000 -0.00382 -0.00393 1.73758 A28 0.88356 -0.00778 0.00000 -0.02464 -0.02434 0.85922 A29 1.74162 -0.00388 0.00000 -0.00382 -0.00393 1.73769 A30 2.40744 -0.00116 0.00000 0.00261 0.00253 2.40997 D1 -2.82731 -0.00934 0.00000 -0.03399 -0.03388 -2.86119 D2 0.38772 -0.00652 0.00000 -0.02711 -0.02702 0.36070 D3 -0.04728 -0.00087 0.00000 -0.00764 -0.00778 -0.05507 D4 -3.11544 0.00195 0.00000 -0.00075 -0.00092 -3.11636 D5 -1.26088 0.01000 0.00000 -0.01048 -0.01044 -1.27132 D6 2.73396 0.01196 0.00000 -0.00046 -0.00054 2.73341 D7 0.06358 0.00167 0.00000 0.01360 0.01347 0.07705 D8 1.80749 0.00719 0.00000 -0.01724 -0.01717 1.79032 D9 -0.48086 0.00915 0.00000 -0.00723 -0.00728 -0.48814 D10 3.13195 -0.00113 0.00000 0.00683 0.00674 3.13868 D11 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D12 -0.87918 -0.00820 0.00000 -0.01678 -0.01676 -0.89594 D13 1.54271 -0.00684 0.00000 -0.03309 -0.03299 1.50972 D14 -1.54313 0.00685 0.00000 0.03310 0.03300 -1.51013 D15 0.71970 -0.00135 0.00000 0.01631 0.01624 0.73594 D16 3.14159 0.00001 0.00000 0.00001 0.00001 -3.14159 D17 0.87861 0.00820 0.00000 0.01679 0.01678 0.89538 D18 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D19 -0.71986 0.00136 0.00000 -0.01629 -0.01622 -0.73608 D20 1.26044 -0.01003 0.00000 0.01043 0.01040 1.27083 D21 -1.80789 -0.00722 0.00000 0.01722 0.01715 -1.79074 D22 -0.06353 -0.00167 0.00000 -0.01360 -0.01347 -0.07700 D23 -3.13186 0.00114 0.00000 -0.00681 -0.00671 -3.13857 D24 -2.73409 -0.01198 0.00000 0.00039 0.00047 -2.73362 D25 0.48077 -0.00918 0.00000 0.00718 0.00723 0.48800 D26 0.04738 0.00089 0.00000 0.00768 0.00782 0.05520 D27 2.82724 0.00932 0.00000 0.03397 0.03386 2.86110 D28 3.11550 -0.00194 0.00000 0.00077 0.00094 3.11644 D29 -0.38783 0.00649 0.00000 0.02706 0.02698 -0.36085 D30 1.13471 -0.00192 0.00000 -0.03446 -0.03442 1.10029 D31 -1.93344 0.00090 0.00000 -0.02757 -0.02756 -1.96100 D32 3.14110 0.00000 0.00000 -0.00004 -0.00004 3.14107 D33 0.82009 0.00965 0.00000 -0.00555 -0.00578 0.81431 D34 -1.68082 0.00950 0.00000 -0.01583 -0.01586 -1.69669 D35 1.68038 -0.00949 0.00000 0.01583 0.01586 1.69624 D36 -0.64064 0.00016 0.00000 0.01032 0.01012 -0.63051 D37 -3.14155 0.00001 0.00000 0.00004 0.00004 -3.14151 D38 -0.82073 -0.00965 0.00000 0.00552 0.00575 -0.81498 D39 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D40 0.64053 -0.00015 0.00000 -0.01027 -0.01007 0.63045 D41 -1.13519 0.00190 0.00000 0.03441 0.03437 -1.10082 D42 1.93293 -0.00092 0.00000 0.02750 0.02749 1.96042 Item Value Threshold Converged? Maximum Force 0.030340 0.000450 NO RMS Force 0.009494 0.000300 NO Maximum Displacement 0.127151 0.001800 NO RMS Displacement 0.042001 0.001200 NO Predicted change in Energy=-1.172389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993678 0.165037 0.283932 2 6 0 1.281407 -0.409704 -0.729977 3 6 0 0.422469 0.307545 -1.577665 4 6 0 -0.422911 -0.307910 1.577924 5 6 0 -1.281338 0.409720 0.730064 6 6 0 -1.993277 -0.164663 -0.284319 7 1 0 2.808151 -0.440167 0.673820 8 1 0 1.323874 -1.489045 -0.843659 9 1 0 -1.323643 1.489047 0.843938 10 1 0 -2.050303 -1.213174 -0.557596 11 1 0 -2.807525 0.440776 -0.674327 12 1 0 2.050596 1.213595 0.557052 13 1 0 0.252309 -0.172547 -2.540268 14 1 0 0.252898 1.380560 -1.602437 15 1 0 -0.253452 -1.380946 1.602533 16 1 0 -0.252907 0.171971 2.540648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365895 0.000000 3 C 2.440194 1.403850 0.000000 4 C 2.781725 2.870796 3.324333 0.000000 5 C 3.314307 3.061182 2.870367 1.403837 0.000000 6 C 4.040721 3.313942 2.780567 2.440188 1.365923 7 H 1.087038 2.074253 3.364482 3.357776 4.177247 8 H 2.110945 1.086142 2.139867 3.210981 3.587345 9 H 3.615415 3.587304 3.210765 2.139885 1.086142 10 H 4.354471 3.431555 3.076967 2.833435 2.209787 11 H 4.903656 4.176814 3.356580 3.364454 2.074253 12 H 1.085038 2.209795 2.833503 3.078213 3.431900 13 H 3.335031 2.095814 1.089058 4.175374 3.658712 14 H 2.840105 2.241442 1.086614 3.663651 2.955837 15 H 3.029582 2.956300 3.663541 1.086613 2.241481 16 H 3.184330 3.659160 4.175525 1.089047 2.095807 6 7 8 9 10 6 C 0.000000 7 H 4.903840 0.000000 8 H 3.615293 2.367693 0.000000 9 H 2.110955 4.563171 4.327397 0.000000 10 H 1.085038 5.071342 3.397501 3.129590 0.000000 11 H 1.087043 5.842036 4.563041 2.367680 1.822789 12 H 4.354356 1.822759 3.129597 3.397598 4.893774 13 H 3.183084 4.115132 2.399979 4.086241 3.211840 14 H 3.028276 3.876301 3.155530 2.912387 3.622690 15 H 2.840166 3.334815 2.912645 3.155572 2.814779 16 H 3.335063 3.637284 4.086410 2.399998 3.840361 11 12 13 14 15 11 H 0.000000 12 H 5.070985 0.000000 13 H 3.635998 3.840392 0.000000 14 H 3.333282 2.814780 1.814295 0.000000 15 H 3.876345 3.623991 4.344977 4.260767 0.000000 16 H 4.115142 3.213372 5.117581 4.345305 1.814280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860106 0.754208 0.231891 2 6 0 -1.426831 -0.369239 -0.412941 3 6 0 -0.793909 -1.440729 0.236762 4 6 0 0.794408 1.440914 -0.237133 5 6 0 1.426799 0.369361 0.412955 6 6 0 1.859640 -0.754484 -0.231536 7 1 0 -2.561212 1.365392 -0.330741 8 1 0 -1.509831 -0.407899 -1.495217 9 1 0 1.509688 0.408247 1.495231 10 1 0 1.834164 -0.973737 -1.293885 11 1 0 2.560501 -1.365742 0.331331 12 1 0 -1.834565 0.973280 1.294276 13 1 0 -0.872164 -2.386976 -0.296661 14 1 0 -0.621899 -1.566871 1.302233 15 1 0 0.622467 1.566872 -1.302637 16 1 0 0.872842 2.387251 0.296081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7012426 2.6257209 1.9207280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1591238553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.535331986 A.U. after 13 cycles Convg = 0.4154D-08 -V/T = 2.0037 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001028291 -0.016784115 0.021926292 2 6 -0.019692930 0.035565267 -0.019455505 3 6 -0.003343905 -0.025964691 -0.016168285 4 6 0.003187591 0.026031398 0.016137653 5 6 0.019777454 -0.035609764 0.019608304 6 6 0.001083827 0.016757355 -0.022052214 7 1 -0.011310669 0.004462454 0.010963496 8 1 0.006723268 0.010333246 -0.005538322 9 1 -0.006725790 -0.010333622 0.005539175 10 1 0.007475859 0.008393976 0.012408658 11 1 0.011313092 -0.004469083 -0.010961444 12 1 -0.007493065 -0.008396106 -0.012396625 13 1 -0.011435505 0.003619738 0.009525825 14 1 0.009861018 -0.010761582 0.010543462 15 1 -0.009847184 0.010763621 -0.010557220 16 1 0.011455231 -0.003608092 -0.009523251 ------------------------------------------------------------------- Cartesian Forces: Max 0.035609764 RMS 0.014492730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031819285 RMS 0.009217467 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00497 0.00548 0.01027 0.01867 0.01877 Eigenvalues --- 0.02159 0.02299 0.02303 0.02445 0.02637 Eigenvalues --- 0.02704 0.02986 0.03430 0.03659 0.06705 Eigenvalues --- 0.06960 0.09664 0.10255 0.10645 0.10987 Eigenvalues --- 0.11427 0.12163 0.13548 0.13792 0.15940 Eigenvalues --- 0.15955 0.17001 0.21516 0.34426 0.34449 Eigenvalues --- 0.34449 0.34449 0.34455 0.34456 0.34457 Eigenvalues --- 0.34480 0.34619 0.34644 0.42626 0.45790 Eigenvalues --- 0.48309 0.483091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 R8 R9 R10 1 0.00014 0.00000 0.00000 0.00000 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00001 -0.00852 0.00141 0.00471 -0.00116 A5 A6 A7 A8 A9 1 -0.00039 0.00159 0.01466 0.00826 -0.00323 A10 A11 A12 A13 A14 1 0.00925 -0.01743 -0.00423 -0.01470 0.01743 A15 A16 A17 A18 A19 1 -0.00924 0.00323 -0.00826 0.00423 0.00115 A20 A21 A22 A23 A24 1 -0.00158 0.00039 -0.00141 0.00852 -0.00471 A25 A26 A27 A28 A29 1 -0.01549 -0.00628 0.01590 0.01548 -0.01589 A30 D1 D2 D3 D4 1 0.00629 0.06949 0.06887 0.06115 0.06054 D5 D6 D7 D8 D9 1 0.07161 0.06314 0.06183 0.07214 0.06366 D10 D11 D12 D13 D14 1 0.06235 0.19228 0.18903 0.21465 0.21460 D15 D16 D17 D18 D19 1 0.21134 0.23697 0.18902 0.18576 0.21139 D20 D21 D22 D23 D24 1 0.07158 0.07212 0.06182 0.06237 0.06312 D25 D26 D27 D28 D29 1 0.06367 0.06116 0.06945 0.06053 0.06882 D30 D31 D32 D33 D34 1 0.06891 0.06829 0.22235 0.21708 0.25044 D35 D36 D37 D38 D39 1 0.25048 0.24522 0.27858 0.21707 0.21180 D40 D41 D42 1 0.24516 0.06890 0.06827 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03521 0.00000 0.00000 0.00497 2 R2 0.00153 0.00000 -0.03910 0.00548 3 R3 0.00086 0.00000 0.00000 0.01027 4 R4 -0.03670 0.00000 -0.00101 0.01867 5 R5 -0.00045 0.00000 0.00991 0.01877 6 R6 0.63498 0.00014 -0.00132 0.02159 7 R7 -0.00236 0.00000 -0.00015 0.02299 8 R8 -0.00206 0.00000 0.01176 0.02303 9 R9 -0.03673 0.00000 -0.00005 0.02445 10 R10 -0.00206 0.00000 0.00939 0.02637 11 R11 -0.00236 0.00000 -0.01158 0.02704 12 R12 0.03519 0.00000 -0.00001 0.02986 13 R13 -0.00045 0.00000 -0.00814 0.03430 14 R14 0.00086 0.00000 0.00003 0.03659 15 R15 0.00153 0.00000 -0.00015 0.06705 16 R16 -0.65029 0.00001 -0.01931 0.06960 17 A1 -0.00813 -0.00852 -0.00392 0.09664 18 A2 0.00136 0.00141 0.00000 0.10255 19 A3 -0.00961 0.00471 0.00000 0.10645 20 A4 0.01101 -0.00116 -0.00595 0.10987 21 A5 -0.00796 -0.00039 0.00002 0.11427 22 A6 -0.00341 0.00159 -0.01047 0.12163 23 A7 -0.09333 0.01466 -0.03087 0.13548 24 A8 0.01039 0.00826 -0.00009 0.13792 25 A9 0.00922 -0.00323 0.00002 0.15940 26 A10 0.02678 0.00925 -0.00055 0.15955 27 A11 -0.00212 -0.01743 0.00008 0.17001 28 A12 0.01049 -0.00423 0.04503 0.21516 29 A13 -0.09333 -0.01470 -0.02100 0.34426 30 A14 -0.00212 0.01743 0.00115 0.34449 31 A15 0.02680 -0.00924 -0.00002 0.34449 32 A16 0.00921 0.00323 0.00091 0.34449 33 A17 0.01040 -0.00826 -0.00102 0.34455 34 A18 0.01047 0.00423 -0.00059 0.34456 35 A19 0.01104 0.00115 -0.00097 0.34457 36 A20 -0.00343 -0.00158 -0.01647 0.34480 37 A21 -0.00797 0.00039 0.00000 0.34619 38 A22 0.00134 -0.00141 -0.01718 0.34644 39 A23 -0.00811 0.00852 0.00437 0.42626 40 A24 -0.00962 -0.00471 0.02958 0.45790 41 A25 0.07365 -0.01549 0.00006 0.48309 42 A26 -0.01470 -0.00628 0.00011 0.48309 43 A27 -0.00070 0.01590 0.000001000.00000 44 A28 0.07367 0.01548 0.000001000.00000 45 A29 -0.00071 -0.01589 0.000001000.00000 46 A30 -0.01469 0.00629 0.000001000.00000 47 D1 0.05068 0.06949 0.000001000.00000 48 D2 0.05621 0.06887 0.000001000.00000 49 D3 -0.01223 0.06115 0.000001000.00000 50 D4 -0.00670 0.06054 0.000001000.00000 51 D5 0.09105 0.07161 0.000001000.00000 52 D6 0.07069 0.06314 0.000001000.00000 53 D7 -0.00635 0.06183 0.000001000.00000 54 D8 0.08535 0.07214 0.000001000.00000 55 D9 0.06498 0.06366 0.000001000.00000 56 D10 -0.01206 0.06235 0.000001000.00000 57 D11 -0.00005 0.19228 0.000001000.00000 58 D12 0.03693 0.18903 0.000001000.00000 59 D13 0.09137 0.21465 0.000001000.00000 60 D14 -0.09140 0.21460 0.000001000.00000 61 D15 -0.05441 0.21134 0.000001000.00000 62 D16 0.00003 0.23697 0.000001000.00000 63 D17 -0.03697 0.18902 0.000001000.00000 64 D18 0.00001 0.18576 0.000001000.00000 65 D19 0.05445 0.21139 0.000001000.00000 66 D20 -0.09109 0.07158 0.000001000.00000 67 D21 -0.08542 0.07212 0.000001000.00000 68 D22 0.00638 0.06182 0.000001000.00000 69 D23 0.01205 0.06237 0.000001000.00000 70 D24 -0.07066 0.06312 0.000001000.00000 71 D25 -0.06499 0.06367 0.000001000.00000 72 D26 0.01221 0.06116 0.000001000.00000 73 D27 -0.05072 0.06945 0.000001000.00000 74 D28 0.00672 0.06053 0.000001000.00000 75 D29 -0.05621 0.06882 0.000001000.00000 76 D30 0.07652 0.06891 0.000001000.00000 77 D31 0.08205 0.06829 0.000001000.00000 78 D32 0.00005 0.22235 0.000001000.00000 79 D33 0.04023 0.21708 0.000001000.00000 80 D34 0.09094 0.25044 0.000001000.00000 81 D35 -0.09092 0.25048 0.000001000.00000 82 D36 -0.05074 0.24522 0.000001000.00000 83 D37 -0.00002 0.27858 0.000001000.00000 84 D38 -0.04019 0.21707 0.000001000.00000 85 D39 -0.00001 0.21180 0.000001000.00000 86 D40 0.05071 0.24516 0.000001000.00000 87 D41 -0.07649 0.06890 0.000001000.00000 88 D42 -0.08198 0.06827 0.000001000.00000 RFO step: Lambda0=4.969744891D-03 Lambda=-5.35000258D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.005 Iteration 1 RMS(Cart)= 0.03395258 RMS(Int)= 0.00035793 Iteration 2 RMS(Cart)= 0.00043635 RMS(Int)= 0.00015069 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58117 0.01792 0.00000 0.00017 0.00042 2.58159 R2 2.05420 -0.00703 0.00000 -0.00011 -0.00011 2.05410 R3 2.05042 -0.01163 0.00000 -0.00015 -0.00015 2.05028 R4 2.65289 -0.01136 0.00000 -0.00016 0.00015 2.65304 R5 2.05251 -0.00943 0.00000 -0.00011 -0.00011 2.05240 R6 6.28208 -0.01021 0.00000 -0.00078 -0.00104 6.28104 R7 2.05802 -0.00823 0.00000 -0.00013 -0.00013 2.05790 R8 2.05340 -0.01241 0.00000 -0.00016 -0.00016 2.05324 R9 2.65287 -0.01150 0.00000 -0.00016 0.00014 2.65301 R10 2.05340 -0.01240 0.00000 -0.00016 -0.00016 2.05324 R11 2.05800 -0.00822 0.00000 -0.00013 -0.00013 2.05788 R12 2.58122 0.01800 0.00000 0.00017 0.00043 2.58166 R13 2.05251 -0.00943 0.00000 -0.00011 -0.00011 2.05240 R14 2.05042 -0.01163 0.00000 -0.00015 -0.00015 2.05028 R15 2.05421 -0.00703 0.00000 -0.00011 -0.00011 2.05410 R16 7.63586 -0.03182 0.00000 -0.00306 -0.00324 7.63261 A1 2.00721 0.00904 0.00000 0.00284 0.00263 2.00984 A2 2.24061 -0.01167 0.00000 -0.00081 -0.00074 2.23987 A3 1.99154 0.00424 0.00000 -0.00127 -0.00119 1.99035 A4 2.15592 0.02197 0.00000 0.00076 0.00099 2.15691 A5 2.06627 -0.01089 0.00000 -0.00008 -0.00020 2.06607 A6 2.05832 -0.01122 0.00000 -0.00070 -0.00081 2.05751 A7 1.03308 -0.00865 0.00000 -0.00475 -0.00441 1.02867 A8 1.98678 0.01085 0.00000 -0.00211 -0.00231 1.98447 A9 2.23162 -0.01180 0.00000 0.00058 0.00062 2.23224 A10 2.37125 0.00406 0.00000 -0.00275 -0.00284 2.36841 A11 1.73633 -0.00708 0.00000 0.00503 0.00493 1.74126 A12 1.97228 0.00403 0.00000 0.00144 0.00153 1.97381 A13 1.03277 -0.00870 0.00000 0.00405 0.00440 1.03717 A14 1.73621 -0.00708 0.00000 -0.00543 -0.00553 1.73069 A15 2.37152 0.00407 0.00000 0.00280 0.00271 2.37423 A16 2.23172 -0.01182 0.00000 -0.00136 -0.00133 2.23039 A17 1.98680 0.01089 0.00000 0.00285 0.00266 1.98945 A18 1.97227 0.00403 0.00000 -0.00109 -0.00101 1.97126 A19 2.15589 0.02196 0.00000 0.00006 0.00031 2.15620 A20 2.05837 -0.01122 0.00000 0.00025 0.00014 2.05850 A21 2.06625 -0.01089 0.00000 -0.00032 -0.00044 2.06581 A22 2.24054 -0.01164 0.00000 0.00004 0.00012 2.24066 A23 2.00716 0.00900 0.00000 -0.00227 -0.00249 2.00467 A24 1.99159 0.00425 0.00000 0.00155 0.00163 1.99322 A25 0.85892 -0.00684 0.00000 0.00463 0.00498 0.86390 A26 2.41029 -0.00159 0.00000 0.00179 0.00166 2.41195 A27 1.73758 -0.00341 0.00000 -0.00496 -0.00502 1.73256 A28 0.85922 -0.00677 0.00000 -0.00466 -0.00430 0.85492 A29 1.73769 -0.00342 0.00000 0.00458 0.00451 1.74221 A30 2.40997 -0.00161 0.00000 -0.00198 -0.00210 2.40787 D1 -2.86119 -0.00821 0.00000 -0.02140 -0.02116 -2.88235 D2 0.36070 -0.00554 0.00000 -0.02096 -0.02087 0.33983 D3 -0.05507 -0.00085 0.00000 -0.01869 -0.01867 -0.07374 D4 -3.11636 0.00182 0.00000 -0.01826 -0.01838 -3.13474 D5 -1.27132 0.01124 0.00000 -0.02085 -0.02100 -1.29231 D6 2.73341 0.01154 0.00000 -0.01816 -0.01834 2.71507 D7 0.07705 0.00192 0.00000 -0.01823 -0.01823 0.05882 D8 1.79032 0.00859 0.00000 -0.02126 -0.02126 1.76906 D9 -0.48814 0.00889 0.00000 -0.01857 -0.01860 -0.50674 D10 3.13868 -0.00073 0.00000 -0.01864 -0.01849 3.12019 D11 3.14118 0.00000 0.00000 -0.05768 -0.05767 3.08351 D12 -0.89594 -0.00735 0.00000 -0.05695 -0.05695 -0.95289 D13 1.50972 -0.00584 0.00000 -0.06459 -0.06470 1.44502 D14 -1.51013 0.00585 0.00000 -0.06417 -0.06406 -1.57418 D15 0.73594 -0.00150 0.00000 -0.06344 -0.06333 0.67260 D16 -3.14159 0.00001 0.00000 -0.07108 -0.07108 3.07051 D17 0.89538 0.00736 0.00000 -0.05645 -0.05645 0.83894 D18 3.14145 0.00000 0.00000 -0.05572 -0.05572 3.08572 D19 -0.73608 0.00151 0.00000 -0.06336 -0.06347 -0.79955 D20 1.27083 -0.01127 0.00000 -0.02210 -0.02196 1.24888 D21 -1.79074 -0.00862 0.00000 -0.02202 -0.02201 -1.81275 D22 -0.07700 -0.00191 0.00000 -0.01886 -0.01886 -0.09587 D23 -3.13857 0.00075 0.00000 -0.01878 -0.01892 3.12569 D24 -2.73362 -0.01158 0.00000 -0.01971 -0.01954 -2.75316 D25 0.48800 -0.00892 0.00000 -0.01963 -0.01960 0.46840 D26 0.05520 0.00087 0.00000 -0.01800 -0.01802 0.03718 D27 2.86110 0.00818 0.00000 -0.02028 -0.02052 2.84058 D28 3.11644 -0.00180 0.00000 -0.01806 -0.01794 3.09850 D29 -0.36085 0.00551 0.00000 -0.02034 -0.02044 -0.38129 D30 1.10029 -0.00049 0.00000 -0.02089 -0.02062 1.07967 D31 -1.96100 0.00217 0.00000 -0.02045 -0.02033 -1.98134 D32 3.14107 -0.00001 0.00000 -0.06670 -0.06669 3.07438 D33 0.81431 0.00935 0.00000 -0.06477 -0.06471 0.74960 D34 -1.69669 0.00953 0.00000 -0.07453 -0.07436 -1.77104 D35 1.69624 -0.00952 0.00000 -0.07573 -0.07589 1.62035 D36 -0.63051 -0.00016 0.00000 -0.07380 -0.07392 -0.70443 D37 -3.14151 0.00002 0.00000 -0.08356 -0.08356 3.05811 D38 -0.81498 -0.00936 0.00000 -0.06546 -0.06551 -0.88049 D39 3.14145 0.00000 0.00000 -0.06353 -0.06353 3.07792 D40 0.63045 0.00018 0.00000 -0.07330 -0.07318 0.55728 D41 -1.10082 0.00047 0.00000 -0.02045 -0.02071 -1.12153 D42 1.96042 -0.00220 0.00000 -0.02051 -0.02063 1.93979 Item Value Threshold Converged? Maximum Force 0.031819 0.000450 NO RMS Force 0.009217 0.000300 NO Maximum Displacement 0.089441 0.001800 NO RMS Displacement 0.033949 0.001200 NO Predicted change in Energy=-6.171873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993117 0.196099 0.279751 2 6 0 1.286653 -0.409733 -0.720328 3 6 0 0.416736 0.276644 -1.582389 4 6 0 -0.427626 -0.338197 1.573014 5 6 0 -1.274989 0.409108 0.739658 6 6 0 -1.992066 -0.133056 -0.289047 7 1 0 2.803655 -0.395914 0.696975 8 1 0 1.342915 -1.490610 -0.810410 9 1 0 -1.304041 1.486013 0.877520 10 1 0 -2.050052 -1.172201 -0.595561 11 1 0 -2.809530 0.484813 -0.651713 12 1 0 2.048702 1.252742 0.519651 13 1 0 0.267516 -0.219877 -2.540043 14 1 0 0.220489 1.344607 -1.620959 15 1 0 -0.284765 -1.415241 1.583592 16 1 0 -0.236689 0.124896 2.539951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366119 0.000000 3 C 2.441112 1.403929 0.000000 4 C 2.796068 2.864137 3.323784 0.000000 5 C 3.307175 3.060077 2.876001 1.403912 0.000000 6 C 4.039005 3.318516 2.764582 2.440661 1.366153 7 H 1.086980 2.076110 3.368266 3.348425 4.157550 8 H 2.110971 1.086083 2.139380 3.184898 3.586790 9 H 3.590607 3.585898 3.236480 2.139990 1.086083 10 H 4.357251 3.424985 3.026223 2.833822 2.209993 11 H 4.900653 4.193285 3.364266 3.361580 2.072790 12 H 1.084959 2.209545 2.834546 3.126157 3.436138 13 H 3.331963 2.094290 1.088991 4.173064 3.678504 14 H 2.841476 2.241775 1.086530 3.667880 2.946885 15 H 3.079800 2.964531 3.657597 1.086530 2.240763 16 H 3.175785 3.638106 4.176563 1.088981 2.097593 6 7 8 9 10 6 C 0.000000 7 H 4.903088 0.000000 8 H 3.638251 2.367346 0.000000 9 H 2.110839 4.521882 4.326173 0.000000 10 H 1.084959 5.082494 3.414641 3.129314 0.000000 11 H 1.086985 5.839733 4.601118 2.368006 1.823638 12 H 4.347670 1.821940 3.129405 3.379848 4.891199 13 H 3.190648 4.115978 2.400599 4.130327 3.171601 14 H 2.975379 3.882651 3.155200 2.930288 3.541345 15 H 2.840010 3.370972 2.895905 3.155113 2.814963 16 H 3.339329 3.593257 4.041031 2.399074 3.847361 11 12 13 14 15 11 H 0.000000 12 H 5.056108 0.000000 13 H 3.678396 3.834444 0.000000 14 H 3.295406 2.816561 1.815087 0.000000 15 H 3.870560 3.700699 4.328774 4.259248 0.000000 16 H 4.115309 3.252178 5.116585 4.360032 1.813549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860048 -0.748055 0.262679 2 6 0 1.429386 0.358860 -0.412265 3 6 0 0.789629 1.445111 0.205624 4 6 0 -0.797430 -1.436627 -0.268053 5 6 0 -1.423184 -0.380252 0.412735 6 6 0 -1.857908 0.760561 -0.200402 7 1 0 2.550534 -1.383892 -0.285470 8 1 0 1.520066 0.371314 -1.494484 9 1 0 -1.499203 -0.445843 1.494167 10 1 0 -1.825216 1.012845 -1.255115 11 1 0 -2.568871 1.346747 0.376186 12 1 0 1.841199 -0.934291 1.331369 13 1 0 0.887162 2.380564 -0.343299 14 1 0 0.595118 1.590752 1.264634 15 1 0 -0.647650 -1.542605 -1.338978 16 1 0 -0.856386 -2.393173 0.249078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6990714 2.6274588 1.9218115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1752400308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.535241000 A.U. after 15 cycles Convg = 0.4429D-08 -V/T = 2.0037 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672617 -0.018623920 0.020408450 2 6 -0.018468688 0.034574251 -0.017423417 3 6 -0.004795169 -0.023171880 -0.016013442 4 6 0.001392152 0.028648957 0.016014707 5 6 0.020780136 -0.036734288 0.021463942 6 6 0.001730552 0.014842326 -0.023008855 7 1 -0.010998664 0.004873437 0.009824171 8 1 0.006598498 0.010213190 -0.005622188 9 1 -0.006812256 -0.010321544 0.005404262 10 1 0.006585731 0.007863306 0.013576767 11 1 0.011587269 -0.003923628 -0.012094829 12 1 -0.008301045 -0.008752106 -0.011200713 13 1 -0.012214556 0.003445920 0.009329323 14 1 0.011313868 -0.010301082 0.010008672 15 1 -0.008393709 0.011059549 -0.011005698 16 1 0.010668496 -0.003692488 -0.009661150 ------------------------------------------------------------------- Cartesian Forces: Max 0.036734288 RMS 0.014484448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031766738 RMS 0.009191501 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00480 0.00611 0.01039 0.01830 0.01908 Eigenvalues --- 0.02068 0.02288 0.02300 0.02519 0.02627 Eigenvalues --- 0.02702 0.03038 0.03433 0.03662 0.06692 Eigenvalues --- 0.06967 0.09656 0.10255 0.10644 0.10986 Eigenvalues --- 0.11501 0.12164 0.13547 0.13790 0.15946 Eigenvalues --- 0.15955 0.17097 0.21526 0.34426 0.34449 Eigenvalues --- 0.34449 0.34450 0.34455 0.34456 0.34457 Eigenvalues --- 0.34480 0.34619 0.34644 0.42624 0.45786 Eigenvalues --- 0.48308 0.485351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00761 0.00164 0.00000 0.02245 -0.00184 R6 R7 R8 R9 R10 1 0.14585 0.00297 -0.00223 -0.00741 0.00019 R11 R12 R13 R14 R15 1 0.00168 0.01743 -0.00191 -0.00202 0.00289 R16 A1 A2 A3 A4 1 0.65231 0.03371 -0.00986 -0.00582 -0.00197 A5 A6 A7 A8 A9 1 0.00122 0.00511 0.04979 -0.01597 -0.00669 A10 A11 A12 A13 A14 1 -0.02225 0.03422 -0.01119 0.06467 -0.03634 A15 A16 A17 A18 A19 1 -0.00973 -0.00573 0.03283 -0.02187 0.01573 A20 A21 A22 A23 A24 1 -0.00766 -0.00484 0.01296 -0.02804 0.00405 A25 A26 A27 A28 A29 1 -0.03123 -0.00371 -0.00931 -0.00761 0.02654 A30 D1 D2 D3 D4 1 -0.00274 -0.00805 -0.07340 0.05968 -0.00567 D5 D6 D7 D8 D9 1 -0.17247 -0.15631 -0.06966 -0.10759 -0.09143 D10 D11 D12 D13 D14 1 -0.00477 -0.08641 -0.08769 -0.20639 -0.04926 D15 D16 D17 D18 D19 1 -0.05054 -0.16925 -0.04375 -0.04503 -0.16374 D20 D21 D22 D23 D24 1 0.04604 -0.00184 0.03540 -0.01248 0.02678 D25 D26 D27 D28 D29 1 -0.02110 -0.05355 -0.09446 -0.00560 -0.04651 D30 D31 D32 D33 D34 1 0.01666 -0.04869 -0.15717 -0.15298 -0.21457 D35 D36 D37 D38 D39 1 -0.18317 -0.17898 -0.24057 -0.14364 -0.13944 D40 D41 D42 1 -0.20103 -0.07554 -0.02759 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03616 -0.00761 -0.02983 0.00480 2 R2 0.00153 0.00164 -0.02501 0.00611 3 R3 0.00085 0.00000 0.00087 0.01039 4 R4 -0.03590 0.02245 0.00629 0.01830 5 R5 -0.00046 -0.00184 -0.00646 0.01908 6 R6 0.63492 0.14585 -0.00318 0.02068 7 R7 -0.00237 0.00297 -0.01018 0.02288 8 R8 -0.00206 -0.00223 0.00155 0.02300 9 R9 -0.03752 -0.00741 -0.00691 0.02519 10 R10 -0.00206 0.00019 0.01013 0.02627 11 R11 -0.00236 0.00168 0.01073 0.02702 12 R12 0.03432 0.01743 0.00008 0.03038 13 R13 -0.00046 -0.00191 -0.00814 0.03433 14 R14 0.00085 -0.00202 -0.00021 0.03662 15 R15 0.00153 0.00289 0.00373 0.06692 16 R16 -0.65035 0.65231 0.01921 0.06967 17 A1 -0.00748 0.03371 -0.00395 0.09656 18 A2 0.00093 -0.00986 -0.00019 0.10255 19 A3 -0.00974 -0.00582 0.00124 0.10644 20 A4 0.00846 -0.00197 -0.00608 0.10986 21 A5 -0.00665 0.00122 0.00243 0.11501 22 A6 -0.00218 0.00511 -0.01027 0.12164 23 A7 -0.09416 0.04979 -0.03061 0.13547 24 A8 0.01107 -0.01597 -0.00125 0.13790 25 A9 0.00879 -0.00669 -0.00064 0.15946 26 A10 0.02629 -0.02225 -0.00056 0.15955 27 A11 -0.00165 0.03422 0.00310 0.17097 28 A12 0.01032 -0.01119 0.04444 0.21526 29 A13 -0.09238 0.06467 -0.02095 0.34426 30 A14 -0.00258 -0.03634 0.00116 0.34449 31 A15 0.02717 -0.00973 0.00089 0.34449 32 A16 0.00962 -0.00573 -0.00006 0.34450 33 A17 0.00963 0.03283 -0.00098 0.34455 34 A18 0.01071 -0.02187 -0.00065 0.34456 35 A19 0.01366 0.01573 -0.00110 0.34457 36 A20 -0.00471 -0.00766 -0.01636 0.34480 37 A21 -0.00929 -0.00484 -0.00002 0.34619 38 A22 0.00169 0.01296 -0.01709 0.34644 39 A23 -0.00868 -0.02804 0.00408 0.42624 40 A24 -0.00950 0.00405 0.02931 0.45786 41 A25 0.07404 -0.03123 0.00153 0.48308 42 A26 -0.01475 -0.00371 -0.00600 0.48535 43 A27 -0.00126 -0.00931 0.000001000.00000 44 A28 0.07335 -0.00761 0.000001000.00000 45 A29 -0.00023 0.02654 0.000001000.00000 46 A30 -0.01462 -0.00274 0.000001000.00000 47 D1 0.04974 -0.00805 0.000001000.00000 48 D2 0.05542 -0.07340 0.000001000.00000 49 D3 -0.01339 0.05968 0.000001000.00000 50 D4 -0.00772 -0.00567 0.000001000.00000 51 D5 0.09001 -0.17247 0.000001000.00000 52 D6 0.06991 -0.15631 0.000001000.00000 53 D7 -0.00717 -0.06966 0.000001000.00000 54 D8 0.08417 -0.10759 0.000001000.00000 55 D9 0.06407 -0.09143 0.000001000.00000 56 D10 -0.01301 -0.00477 0.000001000.00000 57 D11 -0.00379 -0.08641 0.000001000.00000 58 D12 0.03397 -0.08769 0.000001000.00000 59 D13 0.08792 -0.20639 0.000001000.00000 60 D14 -0.09474 -0.04926 0.000001000.00000 61 D15 -0.05698 -0.05054 0.000001000.00000 62 D16 -0.00303 -0.16925 0.000001000.00000 63 D17 -0.03989 -0.04375 0.000001000.00000 64 D18 -0.00213 -0.04503 0.000001000.00000 65 D19 0.05182 -0.16374 0.000001000.00000 66 D20 -0.09189 0.04604 0.000001000.00000 67 D21 -0.08639 -0.00184 0.000001000.00000 68 D22 0.00555 0.03540 0.000001000.00000 69 D23 0.01106 -0.01248 0.000001000.00000 70 D24 -0.07136 0.02678 0.000001000.00000 71 D25 -0.06585 -0.02110 0.000001000.00000 72 D26 0.01108 -0.05355 0.000001000.00000 73 D27 -0.05162 -0.09446 0.000001000.00000 74 D28 0.00575 -0.00560 0.000001000.00000 75 D29 -0.05695 -0.04651 0.000001000.00000 76 D30 0.07522 0.01666 0.000001000.00000 77 D31 0.08090 -0.04869 0.000001000.00000 78 D32 -0.00184 -0.15717 0.000001000.00000 79 D33 0.03798 -0.15298 0.000001000.00000 80 D34 0.08806 -0.21457 0.000001000.00000 81 D35 -0.09377 -0.18317 0.000001000.00000 82 D36 -0.05395 -0.17898 0.000001000.00000 83 D37 -0.00387 -0.24057 0.000001000.00000 84 D38 -0.04239 -0.14364 0.000001000.00000 85 D39 -0.00258 -0.13944 0.000001000.00000 86 D40 0.04750 -0.20103 0.000001000.00000 87 D41 -0.07761 -0.07554 0.000001000.00000 88 D42 -0.08294 -0.02759 0.000001000.00000 RFO step: Lambda0=3.232045396D-02 Lambda=-4.25479947D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.233 Iteration 1 RMS(Cart)= 0.02966795 RMS(Int)= 0.00044580 Iteration 2 RMS(Cart)= 0.00047622 RMS(Int)= 0.00012907 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00012907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58159 0.01514 0.00000 0.00321 0.00338 2.58497 R2 2.05410 -0.00708 0.00000 -0.00436 -0.00436 2.04973 R3 2.05028 -0.01143 0.00000 -0.00649 -0.00649 2.04378 R4 2.65304 -0.00848 0.00000 0.00222 0.00230 2.65534 R5 2.05240 -0.00936 0.00000 -0.00560 -0.00560 2.04680 R6 6.28104 -0.01011 0.00000 0.01933 0.01927 6.30031 R7 2.05790 -0.00810 0.00000 -0.00448 -0.00448 2.05341 R8 2.05324 -0.01252 0.00000 -0.00796 -0.00796 2.04528 R9 2.65301 -0.01468 0.00000 -0.01173 -0.01166 2.64135 R10 2.05324 -0.01217 0.00000 -0.00685 -0.00685 2.04639 R11 2.05788 -0.00828 0.00000 -0.00507 -0.00507 2.05281 R12 2.58166 0.02027 0.00000 0.01471 0.01488 2.59654 R13 2.05240 -0.00937 0.00000 -0.00563 -0.00563 2.04677 R14 2.05028 -0.01172 0.00000 -0.00742 -0.00742 2.04285 R15 2.05410 -0.00691 0.00000 -0.00379 -0.00379 2.05031 R16 7.63261 -0.03177 0.00000 0.09678 0.09667 7.72929 A1 2.00984 0.00996 0.00000 0.02795 0.02776 2.03760 A2 2.23987 -0.01231 0.00000 -0.02260 -0.02268 2.21719 A3 1.99035 0.00413 0.00000 0.00406 0.00385 1.99420 A4 2.15691 0.02177 0.00000 0.01694 0.01710 2.17401 A5 2.06607 -0.01093 0.00000 -0.00832 -0.00844 2.05763 A6 2.05751 -0.01097 0.00000 -0.00773 -0.00785 2.04966 A7 1.02867 -0.00807 0.00000 0.00237 0.00267 1.03134 A8 1.98447 0.01001 0.00000 0.01045 0.01041 1.99488 A9 2.23224 -0.01112 0.00000 -0.02050 -0.02056 2.21168 A10 2.36841 0.00345 0.00000 -0.00811 -0.00821 2.36020 A11 1.74126 -0.00641 0.00000 0.00530 0.00542 1.74668 A12 1.97381 0.00396 0.00000 0.00394 0.00393 1.97773 A13 1.03717 -0.00914 0.00000 0.00745 0.00748 1.04465 A14 1.73069 -0.00763 0.00000 -0.02421 -0.02432 1.70636 A15 2.37423 0.00450 0.00000 -0.00259 -0.00323 2.37100 A16 2.23039 -0.01245 0.00000 -0.02073 -0.02081 2.20958 A17 1.98945 0.01163 0.00000 0.03120 0.03134 2.02079 A18 1.97126 0.00410 0.00000 -0.00012 -0.00043 1.97083 A19 2.15620 0.02157 0.00000 0.02409 0.02419 2.18039 A20 2.05850 -0.01116 0.00000 -0.01313 -0.01320 2.04531 A21 2.06581 -0.01056 0.00000 -0.01055 -0.01060 2.05521 A22 2.24066 -0.01094 0.00000 -0.01229 -0.01228 2.22838 A23 2.00467 0.00799 0.00000 0.00165 0.00153 2.00620 A24 1.99322 0.00437 0.00000 0.00797 0.00800 2.00122 A25 0.86390 -0.00781 0.00000 -0.01313 -0.01286 0.85104 A26 2.41195 -0.00127 0.00000 -0.00620 -0.00621 2.40574 A27 1.73256 -0.00352 0.00000 -0.01300 -0.01328 1.71927 A28 0.85492 -0.00567 0.00000 -0.00166 -0.00135 0.85358 A29 1.74221 -0.00329 0.00000 0.00166 0.00154 1.74375 A30 2.40787 -0.00197 0.00000 -0.00598 -0.00592 2.40195 D1 -2.88235 -0.00815 0.00000 -0.03110 -0.03110 -2.91345 D2 0.33983 -0.00568 0.00000 -0.04400 -0.04405 0.29578 D3 -0.07374 -0.00014 0.00000 0.00630 0.00623 -0.06750 D4 -3.13474 0.00233 0.00000 -0.00660 -0.00672 -3.14146 D5 -1.29231 0.01063 0.00000 -0.03593 -0.03599 -1.32830 D6 2.71507 0.01129 0.00000 -0.02223 -0.02232 2.69275 D7 0.05882 0.00233 0.00000 -0.00959 -0.00967 0.04915 D8 1.76906 0.00816 0.00000 -0.02313 -0.02312 1.74594 D9 -0.50674 0.00882 0.00000 -0.00943 -0.00945 -0.51619 D10 3.12019 -0.00014 0.00000 0.00321 0.00320 3.12339 D11 3.08351 0.00111 0.00000 -0.03170 -0.03175 3.05176 D12 -0.95289 -0.00649 0.00000 -0.04319 -0.04328 -0.99617 D13 1.44502 -0.00522 0.00000 -0.08830 -0.08828 1.35675 D14 -1.57418 0.00655 0.00000 -0.00889 -0.00889 -1.58307 D15 0.67260 -0.00105 0.00000 -0.02038 -0.02042 0.65219 D16 3.07051 0.00021 0.00000 -0.06549 -0.06541 3.00510 D17 0.83894 0.00825 0.00000 -0.00321 -0.00321 0.83572 D18 3.08572 0.00064 0.00000 -0.01470 -0.01474 3.07098 D19 -0.79955 0.00191 0.00000 -0.05980 -0.05974 -0.85929 D20 1.24888 -0.01157 0.00000 -0.01460 -0.01452 1.23436 D21 -1.81275 -0.00882 0.00000 -0.02019 -0.02016 -1.83291 D22 -0.09587 -0.00147 0.00000 -0.00175 -0.00168 -0.09755 D23 3.12569 0.00128 0.00000 -0.00735 -0.00732 3.11837 D24 -2.75316 -0.01166 0.00000 -0.02940 -0.02919 -2.78234 D25 0.46840 -0.00891 0.00000 -0.03499 -0.03483 0.43357 D26 0.03718 0.00159 0.00000 -0.00081 -0.00076 0.03643 D27 2.84058 0.00815 0.00000 -0.00874 -0.00878 2.83180 D28 3.09850 -0.00119 0.00000 0.00471 0.00481 3.10331 D29 -0.38129 0.00537 0.00000 -0.00322 -0.00321 -0.38450 D30 1.07967 -0.00041 0.00000 -0.00451 -0.00431 1.07535 D31 -1.98134 0.00206 0.00000 -0.01741 -0.01727 -1.99861 D32 3.07438 0.00075 0.00000 -0.05963 -0.05975 3.01463 D33 0.74960 0.00990 0.00000 -0.04110 -0.04123 0.70837 D34 -1.77104 0.01025 0.00000 -0.05255 -0.05260 -1.82364 D35 1.62035 -0.00883 0.00000 -0.09994 -0.09996 1.52038 D36 -0.70443 0.00031 0.00000 -0.08141 -0.08144 -0.78587 D37 3.05811 0.00066 0.00000 -0.09286 -0.09281 2.96530 D38 -0.88049 -0.00881 0.00000 -0.07121 -0.07119 -0.95168 D39 3.07792 0.00034 0.00000 -0.05269 -0.05267 3.02525 D40 0.55728 0.00069 0.00000 -0.06413 -0.06404 0.49324 D41 -1.12153 0.00046 0.00000 -0.01769 -0.01762 -1.13915 D42 1.93979 -0.00231 0.00000 -0.01217 -0.01205 1.92774 Item Value Threshold Converged? Maximum Force 0.031767 0.000450 NO RMS Force 0.009192 0.000300 NO Maximum Displacement 0.089717 0.001800 NO RMS Displacement 0.029772 0.001200 NO Predicted change in Energy=-1.632527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024200 0.215997 0.268814 2 6 0 1.298887 -0.403537 -0.711632 3 6 0 0.417036 0.253308 -1.586462 4 6 0 -0.443441 -0.351913 1.577194 5 6 0 -1.287050 0.396132 0.751099 6 6 0 -2.013054 -0.112220 -0.298877 7 1 0 2.821581 -0.361026 0.724598 8 1 0 1.360732 -1.482565 -0.782527 9 1 0 -1.316726 1.466595 0.913408 10 1 0 -2.072077 -1.141369 -0.624451 11 1 0 -2.828441 0.517636 -0.638879 12 1 0 2.071423 1.277180 0.472175 13 1 0 0.269653 -0.253256 -2.536415 14 1 0 0.226146 1.317580 -1.634360 15 1 0 -0.311517 -1.426641 1.561712 16 1 0 -0.217327 0.088190 2.544265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367910 0.000000 3 C 2.454877 1.405146 0.000000 4 C 2.850199 2.876995 3.333981 0.000000 5 C 3.351034 3.076707 2.896290 1.397742 0.000000 6 C 4.090162 3.350251 2.774314 2.457800 1.374028 7 H 1.084671 2.093600 3.391201 3.374519 4.177899 8 H 2.104905 1.083121 2.133103 3.178317 3.590579 9 H 3.625091 3.602718 3.275262 2.123726 1.083105 10 H 4.406796 3.451868 3.011024 2.850077 2.207332 11 H 4.946011 4.229502 3.391298 3.369766 2.079107 12 H 1.081524 2.196138 2.832542 3.193674 3.483301 13 H 3.341848 2.100415 1.086618 4.176125 3.694966 14 H 2.840521 2.228104 1.082316 3.680983 2.971404 15 H 3.134553 2.967867 3.641979 1.082905 2.220644 16 H 3.196632 3.625129 4.182413 1.086298 2.110588 6 7 8 9 10 6 C 0.000000 7 H 4.948040 0.000000 8 H 3.673444 2.379781 0.000000 9 H 2.108831 4.527851 4.329263 0.000000 10 H 1.081031 5.135831 3.453343 3.120423 0.000000 11 H 1.084978 5.878254 4.644417 2.365460 1.823347 12 H 4.382682 1.819389 3.113768 3.422005 4.921439 13 H 3.199565 4.142241 2.403701 4.168424 3.150880 14 H 2.973527 3.888276 3.139063 2.982245 3.513997 15 H 2.843364 3.413590 2.880104 3.130744 2.821393 16 H 3.368717 3.570426 4.003134 2.401744 3.872038 11 12 13 14 15 11 H 0.000000 12 H 5.081340 0.000000 13 H 3.713906 3.826254 0.000000 14 H 3.310800 2.800744 1.811938 0.000000 15 H 3.867521 3.765122 4.302236 4.246729 0.000000 16 H 4.139414 3.308418 5.115373 4.378239 1.808036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.898383 -0.733129 0.276714 2 6 0 1.436260 0.356736 -0.408715 3 6 0 0.783603 1.451982 0.181972 4 6 0 -0.805268 -1.442248 -0.281012 5 6 0 -1.433454 -0.398372 0.404106 6 6 0 -1.880697 0.765183 -0.173876 7 1 0 2.568874 -1.397548 -0.257609 8 1 0 1.524494 0.351228 -1.488222 9 1 0 -1.512331 -0.489649 1.480472 10 1 0 -1.849130 1.038227 -1.219381 11 1 0 -2.597023 1.324585 0.418681 12 1 0 1.884385 -0.883112 1.347697 13 1 0 0.873965 2.380217 -0.375660 14 1 0 0.598797 1.602714 1.237688 15 1 0 -0.662365 -1.518005 -1.351770 16 1 0 -0.822630 -2.409576 0.212969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6938013 2.5794194 1.8910830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4660251093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.536964692 A.U. after 14 cycles Convg = 0.3323D-08 -V/T = 2.0037 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006275712 -0.017319796 0.013439815 2 6 -0.012631939 0.029585257 -0.012260545 3 6 -0.005592706 -0.018722117 -0.012267616 4 6 -0.002471198 0.023846756 0.012145474 5 6 0.018733078 -0.032456228 0.021106178 6 6 0.009745510 0.013780734 -0.017405133 7 1 -0.010186848 0.003535978 0.007011662 8 1 0.006040441 0.007465639 -0.005529198 9 1 -0.007026106 -0.007557142 0.004630580 10 1 0.005367830 0.005015251 0.012428772 11 1 0.011075309 -0.002840971 -0.012445015 12 1 -0.007484248 -0.006558034 -0.008563083 13 1 -0.011600973 0.002311587 0.008607967 14 1 0.010022073 -0.007166774 0.008634082 15 1 -0.006274914 0.008390162 -0.009889444 16 1 0.008560404 -0.001310303 -0.009644495 ------------------------------------------------------------------- Cartesian Forces: Max 0.032456228 RMS 0.012328727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032887545 RMS 0.007896149 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.00479 0.00592 0.01052 0.01819 0.01977 Eigenvalues --- 0.02067 0.02283 0.02300 0.02608 0.02659 Eigenvalues --- 0.02747 0.03216 0.03509 0.03818 0.06648 Eigenvalues --- 0.06854 0.09417 0.10151 0.10530 0.10944 Eigenvalues --- 0.11566 0.12171 0.13537 0.13813 0.15961 Eigenvalues --- 0.15970 0.17306 0.21728 0.34408 0.34449 Eigenvalues --- 0.34449 0.34450 0.34455 0.34456 0.34457 Eigenvalues --- 0.34505 0.34619 0.34676 0.42700 0.45874 Eigenvalues --- 0.48310 0.485931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03156 -0.00684 0.00630 0.02879 0.00474 R6 R7 R8 R9 R10 1 0.05020 -0.00351 0.00391 -0.04655 0.00664 R11 R12 R13 R14 R15 1 -0.00656 0.02010 0.00602 0.00198 -0.00343 R16 A1 A2 A3 A4 1 0.29112 0.02518 -0.01525 0.02109 -0.01672 A5 A6 A7 A8 A9 1 0.00981 0.01086 0.05966 -0.01539 -0.02069 A10 A11 A12 A13 A14 1 -0.05044 0.04384 0.00006 -0.01243 -0.06690 A15 A16 A17 A18 A19 1 -0.00641 0.00085 0.03943 0.00901 -0.01309 A20 A21 A22 A23 A24 1 0.01905 -0.00378 -0.00325 -0.03067 0.01245 A25 A26 A27 A28 A29 1 -0.08319 -0.00082 -0.02326 0.05789 0.01907 A30 D1 D2 D3 D4 1 -0.03509 -0.05212 -0.12360 0.08315 0.01167 D5 D6 D7 D8 D9 1 -0.22522 -0.17786 -0.09328 -0.15407 -0.10671 D10 D11 D12 D13 D14 1 -0.02213 -0.17928 -0.13257 -0.22961 -0.11867 D15 D16 D17 D18 D19 1 -0.07196 -0.16900 -0.11411 -0.06740 -0.16444 D20 D21 D22 D23 D24 1 -0.05651 -0.09201 0.05367 0.01817 -0.07971 D25 D26 D27 D28 D29 1 -0.11520 -0.02214 -0.09643 0.01442 -0.05987 D30 D31 D32 D33 D34 1 -0.04127 -0.11275 -0.28956 -0.23344 -0.23868 D35 D36 D37 D38 D39 1 -0.23730 -0.18118 -0.18642 -0.23685 -0.18072 D40 D41 D42 1 -0.18596 -0.12988 -0.09332 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03761 -0.03156 -0.01320 -0.00479 2 R2 0.00131 -0.00684 -0.03558 0.00592 3 R3 0.00053 0.00630 0.00034 0.01052 4 R4 -0.03525 0.02879 0.00815 0.01819 5 R5 -0.00074 0.00474 -0.00430 0.01977 6 R6 0.63714 0.05020 -0.00293 0.02067 7 R7 -0.00260 -0.00351 0.01022 0.02283 8 R8 -0.00246 0.00391 -0.00074 0.02300 9 R9 -0.03842 -0.04655 0.00245 0.02608 10 R10 -0.00241 0.00664 0.01301 0.02659 11 R11 -0.00262 -0.00656 0.00719 0.02747 12 R12 0.03407 0.02010 0.00195 0.03216 13 R13 -0.00074 0.00602 0.00699 0.03509 14 R14 0.00049 0.00198 0.00100 0.03818 15 R15 0.00134 -0.00343 0.00040 0.06648 16 R16 -0.64840 0.29112 0.01925 0.06854 17 A1 -0.00474 0.02518 -0.00404 0.09417 18 A2 0.00054 -0.01525 -0.00217 0.10151 19 A3 -0.00997 0.02109 0.00168 0.10530 20 A4 0.00792 -0.01672 -0.00664 0.10944 21 A5 -0.00678 0.00981 0.00375 0.11566 22 A6 -0.00143 0.01086 -0.00874 0.12171 23 A7 -0.09606 0.05966 -0.02497 0.13537 24 A8 0.01173 -0.01539 -0.00385 0.13813 25 A9 0.00860 -0.02069 0.00006 0.15961 26 A10 0.02689 -0.05044 0.00025 0.15970 27 A11 -0.00276 0.04384 0.00823 0.17306 28 A12 0.01096 0.00006 0.03304 0.21728 29 A13 -0.09333 -0.01243 -0.01698 0.34408 30 A14 -0.00333 -0.06690 0.00042 0.34449 31 A15 0.02889 -0.00641 0.00042 0.34449 32 A16 0.00871 0.00085 -0.00021 0.34450 33 A17 0.00866 0.03943 -0.00047 0.34455 34 A18 0.01152 0.00901 0.00063 0.34456 35 A19 0.01783 -0.01309 -0.00047 0.34457 36 A20 -0.00665 0.01905 -0.01011 0.34505 37 A21 -0.01148 -0.00378 -0.00032 0.34619 38 A22 0.00059 -0.00325 -0.01446 0.34676 39 A23 -0.00791 -0.03067 0.00111 0.42700 40 A24 -0.00965 0.01245 0.02352 0.45874 41 A25 0.07452 -0.08319 0.00186 0.48310 42 A26 -0.01607 -0.00082 -0.00899 0.48593 43 A27 -0.00202 -0.02326 0.000001000.00000 44 A28 0.07292 0.05789 0.000001000.00000 45 A29 0.00062 0.01907 0.000001000.00000 46 A30 -0.01459 -0.03509 0.000001000.00000 47 D1 0.04845 -0.05212 0.000001000.00000 48 D2 0.05379 -0.12360 0.000001000.00000 49 D3 -0.01319 0.08315 0.000001000.00000 50 D4 -0.00785 0.01167 0.000001000.00000 51 D5 0.08778 -0.22522 0.000001000.00000 52 D6 0.06978 -0.17786 0.000001000.00000 53 D7 -0.00702 -0.09328 0.000001000.00000 54 D8 0.08227 -0.15407 0.000001000.00000 55 D9 0.06427 -0.10671 0.000001000.00000 56 D10 -0.01253 -0.02213 0.000001000.00000 57 D11 -0.00740 -0.17928 0.000001000.00000 58 D12 0.03136 -0.13257 0.000001000.00000 59 D13 0.08286 -0.22961 0.000001000.00000 60 D14 -0.09636 -0.11867 0.000001000.00000 61 D15 -0.05760 -0.07196 0.000001000.00000 62 D16 -0.00609 -0.16900 0.000001000.00000 63 D17 -0.04123 -0.11411 0.000001000.00000 64 D18 -0.00248 -0.06740 0.000001000.00000 65 D19 0.04903 -0.16444 0.000001000.00000 66 D20 -0.09095 -0.05651 0.000001000.00000 67 D21 -0.08553 -0.09201 0.000001000.00000 68 D22 0.00527 0.05367 0.000001000.00000 69 D23 0.01069 0.01817 0.000001000.00000 70 D24 -0.07381 -0.07971 0.000001000.00000 71 D25 -0.06839 -0.11520 0.000001000.00000 72 D26 0.01076 -0.02214 0.000001000.00000 73 D27 -0.05138 -0.09643 0.000001000.00000 74 D28 0.00551 0.01442 0.000001000.00000 75 D29 -0.05662 -0.05987 0.000001000.00000 76 D30 0.07405 -0.04127 0.000001000.00000 77 D31 0.07939 -0.11275 0.000001000.00000 78 D32 -0.00326 -0.28956 0.000001000.00000 79 D33 0.03689 -0.23344 0.000001000.00000 80 D34 0.08597 -0.23868 0.000001000.00000 81 D35 -0.09788 -0.23730 0.000001000.00000 82 D36 -0.05774 -0.18118 0.000001000.00000 83 D37 -0.00866 -0.18642 0.000001000.00000 84 D38 -0.04555 -0.23685 0.000001000.00000 85 D39 -0.00540 -0.18072 0.000001000.00000 86 D40 0.04368 -0.18596 0.000001000.00000 87 D41 -0.07715 -0.12988 0.000001000.00000 88 D42 -0.08240 -0.09332 0.000001000.00000 RFO step: Lambda0=1.102016296D-02 Lambda=-4.60837228D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.259 Iteration 1 RMS(Cart)= 0.04293158 RMS(Int)= 0.00065573 Iteration 2 RMS(Cart)= 0.00081861 RMS(Int)= 0.00028041 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58497 0.00933 0.00000 -0.00475 -0.00441 2.58057 R2 2.04973 -0.00642 0.00000 -0.00678 -0.00678 2.04295 R3 2.04378 -0.00837 0.00000 -0.00355 -0.00355 2.04023 R4 2.65534 -0.00521 0.00000 0.00244 0.00247 2.65781 R5 2.04680 -0.00673 0.00000 -0.00253 -0.00253 2.04427 R6 6.30031 -0.00955 0.00000 -0.02570 -0.02557 6.27475 R7 2.05341 -0.00703 0.00000 -0.00632 -0.00632 2.04709 R8 2.04528 -0.00920 0.00000 -0.00472 -0.00472 2.04056 R9 2.64135 -0.01623 0.00000 -0.02282 -0.02284 2.61851 R10 2.04639 -0.00895 0.00000 -0.00382 -0.00382 2.04257 R11 2.05281 -0.00733 0.00000 -0.00732 -0.00732 2.04548 R12 2.59654 0.01665 0.00000 0.01229 0.01258 2.60911 R13 2.04677 -0.00658 0.00000 -0.00210 -0.00210 2.04467 R14 2.04285 -0.00881 0.00000 -0.00498 -0.00498 2.03787 R15 2.05031 -0.00607 0.00000 -0.00566 -0.00566 2.04466 R16 7.72929 -0.03289 0.00000 -0.08470 -0.08503 7.64426 A1 2.03760 0.00863 0.00000 0.02043 0.02005 2.05765 A2 2.21719 -0.01094 0.00000 -0.02162 -0.02208 2.19511 A3 1.99420 0.00391 0.00000 0.01241 0.01231 2.00651 A4 2.17401 0.01696 0.00000 0.01028 0.01042 2.18443 A5 2.05763 -0.00839 0.00000 -0.00458 -0.00463 2.05300 A6 2.04966 -0.00867 0.00000 -0.00525 -0.00536 2.04430 A7 1.03134 -0.00502 0.00000 0.00119 0.00150 1.03284 A8 1.99488 0.00715 0.00000 0.01091 0.01087 2.00575 A9 2.21168 -0.00904 0.00000 -0.02236 -0.02232 2.18937 A10 2.36020 0.00132 0.00000 -0.01498 -0.01541 2.34479 A11 1.74668 -0.00541 0.00000 0.00522 0.00566 1.75234 A12 1.97773 0.00422 0.00000 0.00834 0.00834 1.98607 A13 1.04465 -0.00902 0.00000 -0.02334 -0.02311 1.02154 A14 1.70636 -0.00692 0.00000 -0.02893 -0.02912 1.67724 A15 2.37100 0.00375 0.00000 -0.00062 -0.00069 2.37031 A16 2.20958 -0.01090 0.00000 -0.01635 -0.01724 2.19234 A17 2.02079 0.00997 0.00000 0.02781 0.02742 2.04821 A18 1.97083 0.00420 0.00000 0.01151 0.01117 1.98200 A19 2.18039 0.01591 0.00000 0.01050 0.01090 2.19129 A20 2.04531 -0.00752 0.00000 -0.00212 -0.00233 2.04298 A21 2.05521 -0.00851 0.00000 -0.00855 -0.00874 2.04647 A22 2.22838 -0.00881 0.00000 -0.01722 -0.01744 2.21094 A23 2.00620 0.00507 0.00000 0.00268 0.00298 2.00918 A24 2.00122 0.00468 0.00000 0.00974 0.00956 2.01078 A25 0.85104 -0.00739 0.00000 -0.02541 -0.02495 0.82609 A26 2.40574 -0.00112 0.00000 -0.00496 -0.00465 2.40109 A27 1.71927 -0.00332 0.00000 -0.01570 -0.01624 1.70304 A28 0.85358 -0.00199 0.00000 0.02055 0.02100 0.87458 A29 1.74375 -0.00350 0.00000 -0.00299 -0.00270 1.74104 A30 2.40195 -0.00271 0.00000 -0.01579 -0.01608 2.38588 D1 -2.91345 -0.00792 0.00000 -0.04316 -0.04320 -2.95665 D2 0.29578 -0.00591 0.00000 -0.05107 -0.05121 0.24457 D3 -0.06750 -0.00011 0.00000 0.00705 0.00662 -0.06088 D4 -3.14146 0.00190 0.00000 -0.00086 -0.00139 3.14033 D5 -1.32830 0.00774 0.00000 -0.03507 -0.03572 -1.36402 D6 2.69275 0.00954 0.00000 -0.01326 -0.01353 2.67923 D7 0.04915 0.00228 0.00000 -0.00950 -0.00977 0.03938 D8 1.74594 0.00574 0.00000 -0.02717 -0.02772 1.71821 D9 -0.51619 0.00754 0.00000 -0.00536 -0.00553 -0.52172 D10 3.12339 0.00027 0.00000 -0.00161 -0.00177 3.12162 D11 3.05176 0.00065 0.00000 -0.05128 -0.05152 3.00024 D12 -0.99617 -0.00542 0.00000 -0.04592 -0.04572 -1.04189 D13 1.35675 -0.00395 0.00000 -0.07093 -0.07103 1.28571 D14 -1.58307 0.00594 0.00000 -0.02581 -0.02596 -1.60903 D15 0.65219 -0.00014 0.00000 -0.02045 -0.02016 0.63203 D16 3.00510 0.00134 0.00000 -0.04546 -0.04547 2.95963 D17 0.83572 0.00691 0.00000 -0.02125 -0.02133 0.81439 D18 3.07098 0.00083 0.00000 -0.01588 -0.01554 3.05545 D19 -0.85929 0.00231 0.00000 -0.04090 -0.04085 -0.90014 D20 1.23436 -0.01085 0.00000 -0.05038 -0.04998 1.18438 D21 -1.83291 -0.00841 0.00000 -0.04725 -0.04686 -1.87977 D22 -0.09755 -0.00101 0.00000 0.00052 0.00032 -0.09723 D23 3.11837 0.00143 0.00000 0.00366 0.00345 3.12181 D24 -2.78234 -0.01130 0.00000 -0.06430 -0.06430 -2.84665 D25 0.43357 -0.00886 0.00000 -0.06117 -0.06118 0.37239 D26 0.03643 0.00217 0.00000 0.01443 0.01425 0.05068 D27 2.83180 0.00678 0.00000 -0.00013 -0.00013 2.83167 D28 3.10331 -0.00024 0.00000 0.01153 0.01138 3.11469 D29 -0.38450 0.00438 0.00000 -0.00302 -0.00301 -0.38751 D30 1.07535 -0.00092 0.00000 -0.02433 -0.02444 1.05091 D31 -1.99861 0.00110 0.00000 -0.03224 -0.03245 -2.03106 D32 3.01463 0.00051 0.00000 -0.08271 -0.08258 2.93205 D33 0.70837 0.00851 0.00000 -0.04962 -0.04972 0.65865 D34 -1.82364 0.00997 0.00000 -0.03685 -0.03710 -1.86074 D35 1.52038 -0.00720 0.00000 -0.09390 -0.09372 1.42666 D36 -0.78587 0.00079 0.00000 -0.06081 -0.06087 -0.84675 D37 2.96530 0.00225 0.00000 -0.04804 -0.04825 2.91705 D38 -0.95168 -0.00748 0.00000 -0.08233 -0.08175 -1.03343 D39 3.02525 0.00052 0.00000 -0.04925 -0.04889 2.97635 D40 0.49324 0.00198 0.00000 -0.03648 -0.03628 0.45696 D41 -1.13915 -0.00033 0.00000 -0.02672 -0.02641 -1.16556 D42 1.92774 -0.00274 0.00000 -0.02961 -0.02929 1.89845 Item Value Threshold Converged? Maximum Force 0.032888 0.000450 NO RMS Force 0.007896 0.000300 NO Maximum Displacement 0.123278 0.001800 NO RMS Displacement 0.042793 0.001200 NO Predicted change in Energy=-8.649881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025638 0.238900 0.255059 2 6 0 1.278430 -0.399806 -0.692852 3 6 0 0.373997 0.226825 -1.568891 4 6 0 -0.455423 -0.372888 1.589876 5 6 0 -1.264906 0.387499 0.761273 6 6 0 -1.963607 -0.084698 -0.331950 7 1 0 2.808225 -0.323060 0.745462 8 1 0 1.345779 -1.478375 -0.741900 9 1 0 -1.297373 1.452825 0.947645 10 1 0 -2.016156 -1.107333 -0.670168 11 1 0 -2.763205 0.556826 -0.678044 12 1 0 2.059352 1.305497 0.418973 13 1 0 0.212169 -0.292159 -2.505883 14 1 0 0.186963 1.289032 -1.621269 15 1 0 -0.333601 -1.445673 1.538902 16 1 0 -0.196255 0.046682 2.553429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365577 0.000000 3 C 2.460662 1.406453 0.000000 4 C 2.882998 2.866673 3.320452 0.000000 5 C 3.332568 3.033626 2.853329 1.385654 0.000000 6 C 4.045166 3.277247 2.662980 2.459896 1.380684 7 H 1.081081 2.101169 3.403538 3.371485 4.134675 8 H 2.098849 1.081782 2.129785 3.147001 3.543543 9 H 3.604954 3.571867 3.260293 2.110585 1.081992 10 H 4.359413 3.369778 2.881061 2.843079 2.201799 11 H 4.889251 4.153333 3.277887 3.366555 2.084515 12 H 1.079646 2.180380 2.820560 3.242234 3.465628 13 H 3.345668 2.106082 1.083276 4.150595 3.649383 14 H 2.829154 2.214822 1.079819 3.672342 2.932097 15 H 3.170496 2.945030 3.599489 1.080882 2.198308 16 H 3.202539 3.593381 4.165473 1.082423 2.114236 6 7 8 9 10 6 C 0.000000 7 H 4.897756 0.000000 8 H 3.614199 2.384480 0.000000 9 H 2.108366 4.477788 4.293338 0.000000 10 H 1.078394 5.088589 3.383109 3.112615 0.000000 11 H 1.081985 5.817336 4.585834 2.365236 1.824163 12 H 4.322121 1.821979 3.099477 3.401294 4.859809 13 H 3.082698 4.160734 2.409111 4.153377 2.999965 14 H 2.859096 3.882174 3.126450 2.971431 3.391296 15 H 2.830063 3.429413 2.832569 3.111227 2.797402 16 H 3.386178 3.525954 3.944980 2.401716 3.877546 11 12 13 14 15 11 H 0.000000 12 H 5.002101 0.000000 13 H 3.593692 3.810430 0.000000 14 H 3.182654 2.769242 1.811999 0.000000 15 H 3.850692 3.814367 4.241314 4.211446 0.000000 16 H 4.158352 3.350863 5.087068 4.372459 1.809765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908783 -0.703920 0.297472 2 6 0 1.409506 0.354547 -0.406211 3 6 0 0.728399 1.450346 0.153636 4 6 0 -0.809201 -1.457565 -0.299406 5 6 0 -1.410336 -0.422433 0.398573 6 6 0 -1.830152 0.775149 -0.145341 7 1 0 2.560751 -1.393334 -0.220585 8 1 0 1.496822 0.326359 -1.484095 9 1 0 -1.495641 -0.536434 1.471155 10 1 0 -1.792502 1.058735 -1.185098 11 1 0 -2.533091 1.332828 0.459277 12 1 0 1.893058 -0.811424 1.371637 13 1 0 0.794623 2.368843 -0.416859 14 1 0 0.548525 1.603924 1.207233 15 1 0 -0.668524 -1.496220 -1.370397 16 1 0 -0.786014 -2.430020 0.175393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6838668 2.6523447 1.9271989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6518368428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.546289297 A.U. after 14 cycles Convg = 0.4119D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010178695 -0.016685180 0.003878725 2 6 -0.001821798 0.023316301 -0.003837520 3 6 -0.017285813 -0.011778674 -0.008505140 4 6 -0.008252842 0.021160530 0.007726859 5 6 0.017076819 -0.027861277 0.028574214 6 6 0.019996663 0.010081941 -0.022377467 7 1 -0.008033720 0.002613524 0.005600103 8 1 0.005155728 0.005874226 -0.005181702 9 1 -0.006619597 -0.006136368 0.003742708 10 1 0.002478687 0.002966054 0.012336410 11 1 0.009893504 -0.001864118 -0.012401893 12 1 -0.006218237 -0.005477867 -0.005953562 13 1 -0.009757101 0.001927145 0.006723938 14 1 0.010478386 -0.005189078 0.005847662 15 1 -0.004504475 0.006990731 -0.008057447 16 1 0.007592491 0.000062111 -0.008115889 ------------------------------------------------------------------- Cartesian Forces: Max 0.028574214 RMS 0.011470997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033103153 RMS 0.007552374 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03604 0.00385 0.01053 0.01883 0.01975 Eigenvalues --- 0.02083 0.02269 0.02300 0.02611 0.02648 Eigenvalues --- 0.02752 0.03328 0.03502 0.04148 0.06641 Eigenvalues --- 0.07124 0.09354 0.10094 0.10517 0.10850 Eigenvalues --- 0.11746 0.12262 0.13452 0.13909 0.15961 Eigenvalues --- 0.15977 0.18231 0.22019 0.34423 0.34449 Eigenvalues --- 0.34449 0.34450 0.34455 0.34456 0.34457 Eigenvalues --- 0.34502 0.34619 0.34672 0.42583 0.45785 Eigenvalues --- 0.48291 0.488111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04793 0.00492 -0.00345 -0.07159 -0.00250 R6 R7 R8 R9 R10 1 0.03294 0.00384 -0.00095 0.08304 -0.00277 R11 R12 R13 R14 R15 1 0.00523 -0.06203 -0.00342 -0.00031 0.00287 R16 A1 A2 A3 A4 1 0.04053 -0.06337 0.04156 -0.01614 0.00763 A5 A6 A7 A8 A9 1 -0.00716 -0.00209 -0.11826 0.03116 0.03935 A10 A11 A12 A13 A14 1 0.05972 -0.05520 -0.00018 0.11947 0.06031 A15 A16 A17 A18 A19 1 -0.01490 0.02630 -0.08105 -0.01181 0.02179 A20 A21 A22 A23 A24 1 -0.02377 0.00324 0.01736 0.04830 -0.01651 A25 A26 A27 A28 A29 1 0.15787 -0.01131 0.01917 -0.16536 -0.01161 A30 D1 D2 D3 D4 1 0.05964 0.14509 0.17858 -0.05038 -0.01689 D5 D6 D7 D8 D9 1 0.21626 0.17285 0.01172 0.18276 0.13934 D10 D11 D12 D13 D14 1 -0.02178 0.18399 0.13248 0.18574 0.09156 D15 D16 D17 D18 D19 1 0.04005 0.09331 0.08108 0.02957 0.08283 D20 D21 D22 D23 D24 1 0.16846 0.14867 -0.01040 -0.03020 0.20095 D25 D26 D27 D28 D29 1 0.18115 -0.08548 0.07556 -0.06672 0.09431 D30 D31 D32 D33 D34 1 0.12641 0.15990 0.31363 0.19870 0.15473 D35 D36 D37 D38 D39 1 0.23290 0.11797 0.07400 0.24885 0.13392 D40 D41 D42 1 0.08994 0.13710 0.15585 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03923 0.04793 -0.01887 -0.03604 2 R2 0.00105 0.00492 -0.03973 0.00385 3 R3 0.00042 -0.00345 0.00105 0.01053 4 R4 -0.03330 -0.07159 0.00728 0.01883 5 R5 -0.00081 -0.00250 0.00552 0.01975 6 R6 0.63536 0.03294 -0.00367 0.02083 7 R7 -0.00283 0.00384 0.00993 0.02269 8 R8 -0.00261 -0.00095 0.00014 0.02300 9 R9 -0.04011 0.08304 0.00954 0.02611 10 R10 -0.00252 -0.00277 0.00585 0.02648 11 R11 -0.00289 0.00523 -0.00188 0.02752 12 R12 0.03245 -0.06203 0.00121 0.03328 13 R13 -0.00079 -0.00342 0.00528 0.03502 14 R14 0.00032 -0.00031 0.00080 0.04148 15 R15 0.00113 0.00287 0.01535 0.06641 16 R16 -0.65094 0.04053 0.00689 0.07124 17 A1 -0.00297 -0.06337 -0.00277 0.09354 18 A2 0.00101 0.04156 -0.00191 0.10094 19 A3 -0.00946 -0.01614 0.00068 0.10517 20 A4 0.00344 0.00763 -0.00560 0.10850 21 A5 -0.00476 -0.00716 -0.00467 0.11746 22 A6 0.00110 -0.00209 -0.00742 0.12262 23 A7 -0.09532 -0.11826 -0.02049 0.13452 24 A8 0.01112 0.03116 -0.00763 0.13909 25 A9 0.00772 0.03935 0.00011 0.15961 26 A10 0.02701 0.05972 -0.00019 0.15977 27 A11 -0.00476 -0.05520 -0.01737 0.18231 28 A12 0.01231 -0.00018 0.02232 0.22019 29 A13 -0.09283 0.11947 -0.01221 0.34423 30 A14 -0.00382 0.06031 0.00040 0.34449 31 A15 0.02915 -0.01490 0.00002 0.34449 32 A16 0.00598 0.02630 -0.00024 0.34450 33 A17 0.00692 -0.08105 0.00037 0.34455 34 A18 0.01228 -0.01181 -0.00066 0.34456 35 A19 0.02172 0.02179 -0.00051 0.34457 36 A20 -0.00853 -0.02377 -0.00881 0.34502 37 A21 -0.01348 0.00324 -0.00026 0.34619 38 A22 -0.00160 0.01736 -0.01152 0.34672 39 A23 -0.00569 0.04830 0.00335 0.42583 40 A24 -0.01054 -0.01651 0.01984 0.45785 41 A25 0.07376 0.15787 0.00397 0.48291 42 A26 -0.01681 -0.01131 0.01634 0.48811 43 A27 -0.00277 0.01917 0.000001000.00000 44 A28 0.07315 -0.16536 0.000001000.00000 45 A29 0.00240 -0.01161 0.000001000.00000 46 A30 -0.01638 0.05964 0.000001000.00000 47 D1 0.04688 0.14509 0.000001000.00000 48 D2 0.05149 0.17858 0.000001000.00000 49 D3 -0.01224 -0.05038 0.000001000.00000 50 D4 -0.00763 -0.01689 0.000001000.00000 51 D5 0.08455 0.21626 0.000001000.00000 52 D6 0.06880 0.17285 0.000001000.00000 53 D7 -0.00625 0.01172 0.000001000.00000 54 D8 0.07978 0.18276 0.000001000.00000 55 D9 0.06402 0.13934 0.000001000.00000 56 D10 -0.01102 -0.02178 0.000001000.00000 57 D11 -0.01386 0.18399 0.000001000.00000 58 D12 0.02849 0.13248 0.000001000.00000 59 D13 0.07764 0.18574 0.000001000.00000 60 D14 -0.09860 0.09156 0.000001000.00000 61 D15 -0.05624 0.04005 0.000001000.00000 62 D16 -0.00709 0.09331 0.000001000.00000 63 D17 -0.04459 0.08108 0.000001000.00000 64 D18 -0.00224 0.02957 0.000001000.00000 65 D19 0.04691 0.08283 0.000001000.00000 66 D20 -0.09204 0.16846 0.000001000.00000 67 D21 -0.08668 0.14867 0.000001000.00000 68 D22 0.00504 -0.01040 0.000001000.00000 69 D23 0.01040 -0.03020 0.000001000.00000 70 D24 -0.07581 0.20095 0.000001000.00000 71 D25 -0.07045 0.18115 0.000001000.00000 72 D26 0.01007 -0.08548 0.000001000.00000 73 D27 -0.05151 0.07556 0.000001000.00000 74 D28 0.00490 -0.06672 0.000001000.00000 75 D29 -0.05668 0.09431 0.000001000.00000 76 D30 0.07410 0.12641 0.000001000.00000 77 D31 0.07872 0.15990 0.000001000.00000 78 D32 -0.00261 0.31363 0.000001000.00000 79 D33 0.03719 0.19870 0.000001000.00000 80 D34 0.08551 0.15473 0.000001000.00000 81 D35 -0.09936 0.23290 0.000001000.00000 82 D36 -0.05956 0.11797 0.000001000.00000 83 D37 -0.01124 0.07400 0.000001000.00000 84 D38 -0.04752 0.24885 0.000001000.00000 85 D39 -0.00772 0.13392 0.000001000.00000 86 D40 0.04060 0.08994 0.000001000.00000 87 D41 -0.07662 0.13710 0.000001000.00000 88 D42 -0.08179 0.15585 0.000001000.00000 RFO step: Lambda0=8.075132923D-03 Lambda=-4.71938628D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.05214352 RMS(Int)= 0.00057872 Iteration 2 RMS(Cart)= 0.00069921 RMS(Int)= 0.00024949 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00024948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58057 0.00301 0.00000 0.00890 0.00884 2.58940 R2 2.04295 -0.00463 0.00000 -0.00335 -0.00335 2.03960 R3 2.04023 -0.00651 0.00000 -0.00597 -0.00597 2.03427 R4 2.65781 0.00442 0.00000 -0.01045 -0.01078 2.64703 R5 2.04427 -0.00530 0.00000 -0.00436 -0.00436 2.03992 R6 6.27475 -0.00828 0.00000 -0.04153 -0.04100 6.23375 R7 2.04709 -0.00528 0.00000 -0.00433 -0.00433 2.04276 R8 2.04056 -0.00720 0.00000 -0.00602 -0.00602 2.03454 R9 2.61851 -0.01984 0.00000 -0.00111 -0.00147 2.61704 R10 2.04257 -0.00707 0.00000 -0.00636 -0.00636 2.03621 R11 2.04548 -0.00538 0.00000 -0.00396 -0.00396 2.04152 R12 2.60911 0.02007 0.00000 0.00215 0.00203 2.61114 R13 2.04467 -0.00520 0.00000 -0.00451 -0.00451 2.04016 R14 2.03787 -0.00680 0.00000 -0.00544 -0.00544 2.03243 R15 2.04466 -0.00445 0.00000 -0.00376 -0.00376 2.04090 R16 7.64426 -0.03310 0.00000 -0.20011 -0.20025 7.44400 A1 2.05765 0.01061 0.00000 0.00930 0.00974 2.06739 A2 2.19511 -0.01084 0.00000 -0.01409 -0.01432 2.18079 A3 2.00651 0.00197 0.00000 0.00173 0.00151 2.00802 A4 2.18443 0.01331 0.00000 0.01682 0.01685 2.20128 A5 2.05300 -0.00636 0.00000 -0.00849 -0.00861 2.04440 A6 2.04430 -0.00704 0.00000 -0.00944 -0.00957 2.03473 A7 1.03284 -0.00014 0.00000 -0.02877 -0.02888 1.00396 A8 2.00575 0.00326 0.00000 0.01731 0.01735 2.02310 A9 2.18937 -0.00663 0.00000 -0.00993 -0.01054 2.17883 A10 2.34479 -0.00096 0.00000 0.00749 0.00751 2.35230 A11 1.75234 -0.00363 0.00000 -0.01590 -0.01587 1.73647 A12 1.98607 0.00401 0.00000 0.00887 0.00878 1.99485 A13 1.02154 -0.01303 0.00000 -0.01359 -0.01378 1.00776 A14 1.67724 -0.00550 0.00000 0.00144 0.00168 1.67892 A15 2.37031 0.00516 0.00000 0.00226 0.00201 2.37232 A16 2.19234 -0.01064 0.00000 -0.01597 -0.01591 2.17643 A17 2.04821 0.01144 0.00000 0.00914 0.00919 2.05740 A18 1.98200 0.00261 0.00000 0.00619 0.00613 1.98813 A19 2.19129 0.01090 0.00000 0.01477 0.01440 2.20569 A20 2.04298 -0.00474 0.00000 -0.00981 -0.00971 2.03327 A21 2.04647 -0.00634 0.00000 -0.00594 -0.00576 2.04071 A22 2.21094 -0.00604 0.00000 -0.01306 -0.01336 2.19758 A23 2.00918 0.00098 0.00000 0.01567 0.01591 2.02509 A24 2.01078 0.00490 0.00000 0.00468 0.00455 2.01533 A25 0.82609 -0.01140 0.00000 0.01507 0.01459 0.84068 A26 2.40109 0.00092 0.00000 -0.00466 -0.00467 2.39642 A27 1.70304 -0.00227 0.00000 -0.00473 -0.00443 1.69860 A28 0.87458 0.00392 0.00000 -0.01136 -0.01168 0.86290 A29 1.74104 -0.00322 0.00000 -0.01161 -0.01185 1.72919 A30 2.38588 -0.00416 0.00000 0.00073 0.00109 2.38696 D1 -2.95665 -0.00958 0.00000 -0.01541 -0.01570 -2.97235 D2 0.24457 -0.00739 0.00000 0.00783 0.00773 0.25229 D3 -0.06088 -0.00022 0.00000 -0.03036 -0.03025 -0.09114 D4 3.14033 0.00197 0.00000 -0.00712 -0.00682 3.13351 D5 -1.36402 0.00397 0.00000 0.06799 0.06794 -1.29608 D6 2.67923 0.00639 0.00000 0.06949 0.06962 2.74885 D7 0.03938 0.00349 0.00000 0.02885 0.02905 0.06843 D8 1.71821 0.00181 0.00000 0.04487 0.04465 1.76286 D9 -0.52172 0.00423 0.00000 0.04637 0.04633 -0.47539 D10 3.12162 0.00132 0.00000 0.00574 0.00576 3.12737 D11 3.00024 0.00030 0.00000 0.03170 0.03189 3.03213 D12 -1.04189 -0.00434 0.00000 0.01590 0.01598 -1.02591 D13 1.28571 -0.00215 0.00000 0.03187 0.03206 1.31777 D14 -1.60903 0.00549 0.00000 0.02716 0.02717 -1.58186 D15 0.63203 0.00085 0.00000 0.01137 0.01125 0.64328 D16 2.95963 0.00304 0.00000 0.02733 0.02733 2.98696 D17 0.81439 0.00592 0.00000 0.02821 0.02806 0.84245 D18 3.05545 0.00128 0.00000 0.01242 0.01214 3.06759 D19 -0.90014 0.00346 0.00000 0.02839 0.02822 -0.87191 D20 1.18438 -0.01246 0.00000 -0.01848 -0.01799 1.16638 D21 -1.87977 -0.00937 0.00000 -0.00277 -0.00223 -1.88199 D22 -0.09723 -0.00117 0.00000 -0.02160 -0.02147 -0.11870 D23 3.12181 0.00191 0.00000 -0.00590 -0.00570 3.11611 D24 -2.84665 -0.01277 0.00000 -0.02147 -0.02141 -2.86806 D25 0.37239 -0.00969 0.00000 -0.00577 -0.00564 0.36675 D26 0.05068 0.00419 0.00000 0.01642 0.01665 0.06733 D27 2.83167 0.00484 0.00000 0.04238 0.04274 2.87441 D28 3.11469 0.00117 0.00000 0.00053 0.00067 3.11536 D29 -0.38751 0.00181 0.00000 0.02649 0.02676 -0.36075 D30 1.05091 -0.00378 0.00000 -0.00066 -0.00130 1.04961 D31 -2.03106 -0.00159 0.00000 0.02258 0.02213 -2.00892 D32 2.93205 -0.00021 0.00000 0.05519 0.05500 2.98706 D33 0.65865 0.00702 0.00000 0.05683 0.05643 0.71508 D34 -1.86074 0.00976 0.00000 0.06872 0.06832 -1.79242 D35 1.42666 -0.00505 0.00000 0.01652 0.01683 1.44349 D36 -0.84675 0.00219 0.00000 0.01816 0.01826 -0.82848 D37 2.91705 0.00493 0.00000 0.03004 0.03015 2.94720 D38 -1.03343 -0.00642 0.00000 0.02906 0.02909 -1.00433 D39 2.97635 0.00082 0.00000 0.03069 0.03053 3.00688 D40 0.45696 0.00356 0.00000 0.04258 0.04241 0.49937 D41 -1.16556 -0.00170 0.00000 0.03355 0.03409 -1.13146 D42 1.89845 -0.00472 0.00000 0.01766 0.01812 1.91657 Item Value Threshold Converged? Maximum Force 0.033103 0.000450 NO RMS Force 0.007552 0.000300 NO Maximum Displacement 0.161842 0.001800 NO RMS Displacement 0.052129 0.001200 NO Predicted change in Energy=-1.195283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954213 0.212685 0.297217 2 6 0 1.238054 -0.395331 -0.700293 3 6 0 0.347054 0.234335 -1.578778 4 6 0 -0.396193 -0.348112 1.581942 5 6 0 -1.225805 0.385726 0.750613 6 6 0 -1.920456 -0.092819 -0.343783 7 1 0 2.722581 -0.355862 0.798488 8 1 0 1.309701 -1.469969 -0.773023 9 1 0 -1.268091 1.449572 0.929488 10 1 0 -1.958488 -1.117589 -0.668023 11 1 0 -2.708232 0.542927 -0.720118 12 1 0 1.979947 1.273341 0.479355 13 1 0 0.161309 -0.279134 -2.511717 14 1 0 0.162285 1.294469 -1.612179 15 1 0 -0.271582 -1.417395 1.535553 16 1 0 -0.126271 0.083251 2.534923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370253 0.000000 3 C 2.470382 1.400748 0.000000 4 C 2.736680 2.807416 3.298759 0.000000 5 C 3.216834 2.964081 2.814759 1.384876 0.000000 6 C 3.939197 3.192929 2.602661 2.469204 1.381756 7 H 1.079309 2.109911 3.412163 3.215682 4.017711 8 H 2.095742 1.079477 2.116739 3.116809 3.491971 9 H 3.508974 3.512921 3.221318 2.101801 1.079607 10 H 4.243883 3.277282 2.823597 2.845207 2.193014 11 H 4.783558 4.056340 3.188620 3.382152 2.094123 12 H 1.076488 2.174037 2.825205 3.080722 3.337407 13 H 3.368457 2.110484 1.080984 4.132022 3.606788 14 H 2.833206 2.200963 1.076633 3.634884 2.887108 15 H 3.024037 2.884895 3.579103 1.077518 2.185845 16 H 3.058185 3.543592 4.143597 1.080326 2.117599 6 7 8 9 10 6 C 0.000000 7 H 4.788713 0.000000 8 H 3.537613 2.388956 0.000000 9 H 2.103751 4.382034 4.250562 0.000000 10 H 1.075515 4.964202 3.288808 3.101452 0.000000 11 H 1.079996 5.710317 4.494256 2.370065 1.822674 12 H 4.213916 1.818696 3.089244 3.283813 4.748083 13 H 3.011378 4.186104 2.399990 4.107736 2.931851 14 H 2.805567 3.884588 3.108515 2.920634 3.347706 15 H 2.829345 3.261155 2.798704 3.095132 2.791287 16 H 3.396623 3.365113 3.926451 2.397500 3.880451 11 12 13 14 15 11 H 0.000000 12 H 4.894003 0.000000 13 H 3.481361 3.829378 0.000000 14 H 3.098461 2.771075 1.812566 0.000000 15 H 3.855927 3.664013 4.226515 4.177399 0.000000 16 H 4.180086 3.174560 5.067801 4.329985 1.808810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840774 -0.697015 0.281584 2 6 0 1.367231 0.399396 -0.390155 3 6 0 0.674690 1.478194 0.174359 4 6 0 -0.720295 -1.475035 -0.288526 5 6 0 -1.364950 -0.450238 0.383853 6 6 0 -1.799022 0.742481 -0.162272 7 1 0 2.493604 -1.378548 -0.242090 8 1 0 1.472524 0.401976 -1.464481 9 1 0 -1.464210 -0.563187 1.452937 10 1 0 -1.747631 1.016364 -1.201059 11 1 0 -2.498909 1.309599 0.433486 12 1 0 1.807286 -0.827862 1.349566 13 1 0 0.703428 2.402763 -0.384992 14 1 0 0.482040 1.602648 1.226280 15 1 0 -0.569053 -1.509224 -1.354829 16 1 0 -0.669649 -2.441224 0.192119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6319787 2.8304109 2.0018645 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8140633028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.558236272 A.U. after 14 cycles Convg = 0.4229D-08 -V/T = 2.0033 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016889155 -0.015068096 0.003298867 2 6 0.000834163 0.019372143 -0.008380474 3 6 -0.013456473 -0.011598707 -0.002536420 4 6 -0.003498679 0.018066817 0.003631942 5 6 0.008716411 -0.022129218 0.024009491 6 6 0.024493348 0.010282480 -0.015446014 7 1 -0.007567717 0.001233714 0.004850281 8 1 0.005663786 0.003723871 -0.004777570 9 1 -0.006716555 -0.003882207 0.003728943 10 1 0.001289599 0.001085100 0.010715529 11 1 0.008964447 -0.001241283 -0.010520244 12 1 -0.004931433 -0.002985655 -0.005408232 13 1 -0.008400847 0.001270127 0.005912331 14 1 0.009383383 -0.002924724 0.004164012 15 1 -0.004020029 0.004353205 -0.006432342 16 1 0.006135753 0.000442433 -0.006810099 ------------------------------------------------------------------- Cartesian Forces: Max 0.024493348 RMS 0.009905092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032148548 RMS 0.006180040 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.03216 0.00140 0.01029 0.01947 0.02022 Eigenvalues --- 0.02075 0.02197 0.02302 0.02552 0.02628 Eigenvalues --- 0.02761 0.03222 0.03422 0.03833 0.06700 Eigenvalues --- 0.06946 0.09460 0.10049 0.10607 0.10714 Eigenvalues --- 0.11808 0.12356 0.13301 0.13863 0.15946 Eigenvalues --- 0.15966 0.17625 0.22393 0.34391 0.34449 Eigenvalues --- 0.34449 0.34450 0.34455 0.34456 0.34457 Eigenvalues --- 0.34530 0.34619 0.34780 0.42454 0.45774 Eigenvalues --- 0.48301 0.484071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04680 0.00457 -0.00433 -0.06778 -0.00309 R6 R7 R8 R9 R10 1 0.01800 0.00318 -0.00189 0.07818 -0.00379 R11 R12 R13 R14 R15 1 0.00474 -0.05667 -0.00406 -0.00105 0.00236 R16 A1 A2 A3 A4 1 -0.04598 -0.04962 0.03005 -0.01966 0.01023 A5 A6 A7 A8 A9 1 -0.00797 -0.00506 -0.11890 0.03181 0.03305 A10 A11 A12 A13 A14 1 0.05614 -0.05458 0.00127 0.10899 0.06164 A15 A16 A17 A18 A19 1 -0.01696 0.01593 -0.06764 -0.01248 0.02304 A20 A21 A22 A23 A24 1 -0.02495 0.00285 0.01369 0.04574 -0.01460 A25 A26 A27 A28 A29 1 0.15817 -0.01434 0.01782 -0.15442 -0.01630 A30 D1 D2 D3 D4 1 0.05760 0.12453 0.16676 -0.06501 -0.02278 D5 D6 D7 D8 D9 1 0.23229 0.19293 0.02617 0.19014 0.15078 D10 D11 D12 D13 D14 1 -0.01598 0.19836 0.13623 0.18898 0.10488 D15 D16 D17 D18 D19 1 0.04275 0.09550 0.09269 0.03056 0.08331 D20 D21 D22 D23 D24 1 0.15629 0.14388 -0.02072 -0.03313 0.18065 D25 D26 D27 D28 D29 1 0.16824 -0.06832 0.09058 -0.05716 0.10174 D30 D31 D32 D33 D34 1 0.11417 0.15640 0.32046 0.20575 0.17261 D35 D36 D37 D38 D39 1 0.21821 0.10350 0.07036 0.24823 0.13353 D40 D41 D42 1 0.10038 0.14781 0.15897 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03854 0.04680 -0.00772 -0.03216 2 R2 0.00103 0.00457 -0.03870 0.00140 3 R3 0.00032 -0.00433 -0.00135 0.01029 4 R4 -0.03460 -0.06778 0.00721 0.01947 5 R5 -0.00087 -0.00309 -0.00586 0.02022 6 R6 0.63476 0.01800 -0.00512 0.02075 7 R7 -0.00288 0.00318 0.00401 0.02197 8 R8 -0.00269 -0.00189 0.00044 0.02302 9 R9 -0.03948 0.07818 0.00325 0.02552 10 R10 -0.00262 -0.00379 0.00747 0.02628 11 R11 -0.00292 0.00474 0.00143 0.02761 12 R12 0.03343 -0.05667 0.00249 0.03222 13 R13 -0.00086 -0.00406 0.00203 0.03422 14 R14 0.00025 -0.00105 0.00487 0.03833 15 R15 0.00108 0.00236 -0.00747 0.06700 16 R16 -0.65693 -0.04598 -0.01356 0.06946 17 A1 -0.00097 -0.04962 -0.00293 0.09460 18 A2 -0.00073 0.03005 -0.00253 0.10049 19 A3 -0.01049 -0.01966 0.00122 0.10607 20 A4 0.00505 0.01023 -0.00387 0.10714 21 A5 -0.00484 -0.00797 -0.00424 0.11808 22 A6 -0.00056 -0.00506 -0.00672 0.12356 23 A7 -0.09300 -0.11890 -0.01482 0.13301 24 A8 0.00983 0.03181 -0.00168 0.13863 25 A9 0.00584 0.03305 0.00049 0.15946 26 A10 0.02514 0.05614 0.00019 0.15966 27 A11 -0.00430 -0.05458 0.01312 0.17625 28 A12 0.01263 0.00127 0.01709 0.22393 29 A13 -0.09054 0.10899 -0.00841 0.34391 30 A14 -0.00403 0.06164 0.00011 0.34449 31 A15 0.02714 -0.01696 0.00006 0.34449 32 A16 0.00497 0.01593 -0.00005 0.34450 33 A17 0.00655 -0.06764 0.00018 0.34455 34 A18 0.01293 -0.01248 -0.00019 0.34456 35 A19 0.01809 0.02304 -0.00020 0.34457 36 A20 -0.00739 -0.02495 -0.00411 0.34530 37 A21 -0.01106 0.00285 -0.00010 0.34619 38 A22 -0.00156 0.01369 -0.00971 0.34780 39 A23 -0.00377 0.04574 0.00114 0.42454 40 A24 -0.01073 -0.01460 0.01469 0.45774 41 A25 0.07318 0.15817 0.00165 0.48301 42 A26 -0.01669 -0.01434 -0.01215 0.48407 43 A27 -0.00201 0.01782 0.000001000.00000 44 A28 0.07157 -0.15442 0.000001000.00000 45 A29 0.00140 -0.01630 0.000001000.00000 46 A30 -0.01547 0.05760 0.000001000.00000 47 D1 0.04673 0.12453 0.000001000.00000 48 D2 0.05193 0.16676 0.000001000.00000 49 D3 -0.01255 -0.06501 0.000001000.00000 50 D4 -0.00735 -0.02278 0.000001000.00000 51 D5 0.08432 0.23229 0.000001000.00000 52 D6 0.06945 0.19293 0.000001000.00000 53 D7 -0.00511 0.02617 0.000001000.00000 54 D8 0.07896 0.19014 0.000001000.00000 55 D9 0.06410 0.15078 0.000001000.00000 56 D10 -0.01046 -0.01598 0.000001000.00000 57 D11 -0.00921 0.19836 0.000001000.00000 58 D12 0.03123 0.13623 0.000001000.00000 59 D13 0.08032 0.18898 0.000001000.00000 60 D14 -0.09489 0.10488 0.000001000.00000 61 D15 -0.05444 0.04275 0.000001000.00000 62 D16 -0.00535 0.09550 0.000001000.00000 63 D17 -0.04220 0.09269 0.000001000.00000 64 D18 -0.00175 0.03056 0.000001000.00000 65 D19 0.04733 0.08331 0.000001000.00000 66 D20 -0.08844 0.15629 0.000001000.00000 67 D21 -0.08298 0.14388 0.000001000.00000 68 D22 0.00398 -0.02072 0.000001000.00000 69 D23 0.00944 -0.03313 0.000001000.00000 70 D24 -0.07400 0.18065 0.000001000.00000 71 D25 -0.06854 0.16824 0.000001000.00000 72 D26 0.01037 -0.06832 0.000001000.00000 73 D27 -0.04940 0.09058 0.000001000.00000 74 D28 0.00507 -0.05716 0.000001000.00000 75 D29 -0.05470 0.10174 0.000001000.00000 76 D30 0.07112 0.11417 0.000001000.00000 77 D31 0.07632 0.15640 0.000001000.00000 78 D32 -0.00177 0.32046 0.000001000.00000 79 D33 0.03858 0.20575 0.000001000.00000 80 D34 0.08649 0.17261 0.000001000.00000 81 D35 -0.09665 0.21821 0.000001000.00000 82 D36 -0.05630 0.10350 0.000001000.00000 83 D37 -0.00839 0.07036 0.000001000.00000 84 D38 -0.04572 0.24823 0.000001000.00000 85 D39 -0.00537 0.13353 0.000001000.00000 86 D40 0.04254 0.10038 0.000001000.00000 87 D41 -0.07347 0.14781 0.000001000.00000 88 D42 -0.07877 0.15897 0.000001000.00000 RFO step: Lambda0=1.757901989D-03 Lambda=-4.36997890D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.04470842 RMS(Int)= 0.00279562 Iteration 2 RMS(Cart)= 0.00427830 RMS(Int)= 0.00019961 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00019960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58940 0.00186 0.00000 0.00274 0.00256 2.59197 R2 2.03960 -0.00378 0.00000 -0.00461 -0.00461 2.03499 R3 2.03427 -0.00397 0.00000 -0.00139 -0.00139 2.03288 R4 2.64703 0.00039 0.00000 -0.01156 -0.01183 2.63520 R5 2.03992 -0.00301 0.00000 0.00017 0.00017 2.04008 R6 6.23375 -0.00679 0.00000 -0.03946 -0.03899 6.19476 R7 2.04276 -0.00426 0.00000 -0.00532 -0.00532 2.03745 R8 2.03454 -0.00462 0.00000 -0.00213 -0.00213 2.03241 R9 2.61704 -0.01509 0.00000 -0.00873 -0.00900 2.60803 R10 2.03621 -0.00451 0.00000 -0.00222 -0.00222 2.03399 R11 2.04152 -0.00430 0.00000 -0.00498 -0.00498 2.03654 R12 2.61114 0.01356 0.00000 0.00298 0.00276 2.61390 R13 2.04016 -0.00294 0.00000 0.00007 0.00007 2.04023 R14 2.03243 -0.00431 0.00000 -0.00166 -0.00166 2.03077 R15 2.04090 -0.00360 0.00000 -0.00461 -0.00461 2.03628 R16 7.44400 -0.03215 0.00000 -0.22613 -0.22620 7.21781 A1 2.06739 0.00742 0.00000 0.00866 0.00915 2.07654 A2 2.18079 -0.00860 0.00000 -0.01826 -0.01841 2.16238 A3 2.00802 0.00255 0.00000 0.00897 0.00872 2.01674 A4 2.20128 0.00851 0.00000 0.00492 0.00471 2.20600 A5 2.04440 -0.00441 0.00000 -0.00522 -0.00525 2.03915 A6 2.03473 -0.00426 0.00000 -0.00147 -0.00151 2.03322 A7 1.00396 0.00004 0.00000 -0.01567 -0.01570 0.98826 A8 2.02310 0.00253 0.00000 0.01083 0.01088 2.03398 A9 2.17883 -0.00555 0.00000 -0.01386 -0.01406 2.16477 A10 2.35230 -0.00012 0.00000 0.00826 0.00826 2.36056 A11 1.73647 -0.00368 0.00000 -0.01322 -0.01332 1.72315 A12 1.99485 0.00344 0.00000 0.00904 0.00907 2.00392 A13 1.00776 -0.00904 0.00000 -0.01278 -0.01295 0.99480 A14 1.67892 -0.00526 0.00000 -0.01189 -0.01182 1.66710 A15 2.37232 0.00408 0.00000 0.00782 0.00771 2.38002 A16 2.17643 -0.00856 0.00000 -0.01863 -0.01869 2.15773 A17 2.05740 0.00848 0.00000 0.01433 0.01436 2.07176 A18 1.98813 0.00260 0.00000 0.00739 0.00740 1.99553 A19 2.20569 0.00703 0.00000 0.00487 0.00449 2.21018 A20 2.03327 -0.00248 0.00000 0.00038 0.00043 2.03369 A21 2.04071 -0.00478 0.00000 -0.00699 -0.00688 2.03383 A22 2.19758 -0.00509 0.00000 -0.01437 -0.01452 2.18306 A23 2.02509 0.00061 0.00000 0.00415 0.00455 2.02964 A24 2.01533 0.00434 0.00000 0.01054 0.01039 2.02572 A25 0.84068 -0.00714 0.00000 0.01489 0.01438 0.85506 A26 2.39642 0.00033 0.00000 -0.00585 -0.00591 2.39051 A27 1.69860 -0.00292 0.00000 -0.01422 -0.01397 1.68463 A28 0.86290 0.00360 0.00000 0.00812 0.00767 0.87057 A29 1.72919 -0.00326 0.00000 -0.01232 -0.01230 1.71689 A30 2.38696 -0.00317 0.00000 -0.00373 -0.00356 2.38341 D1 -2.97235 -0.00847 0.00000 -0.03555 -0.03580 -3.00815 D2 0.25229 -0.00586 0.00000 -0.00913 -0.00926 0.24303 D3 -0.09114 -0.00146 0.00000 -0.03697 -0.03681 -0.12795 D4 3.13351 0.00115 0.00000 -0.01055 -0.01028 3.12323 D5 -1.29608 0.00530 0.00000 0.06413 0.06416 -1.23193 D6 2.74885 0.00652 0.00000 0.06075 0.06083 2.80968 D7 0.06843 0.00440 0.00000 0.04268 0.04288 0.11131 D8 1.76286 0.00269 0.00000 0.03768 0.03754 1.80040 D9 -0.47539 0.00391 0.00000 0.03430 0.03422 -0.44117 D10 3.12737 0.00179 0.00000 0.01623 0.01627 -3.13955 D11 3.03213 0.00056 0.00000 0.01680 0.01681 3.04894 D12 -1.02591 -0.00309 0.00000 0.00675 0.00684 -1.01908 D13 1.31777 -0.00171 0.00000 0.01104 0.01111 1.32888 D14 -1.58186 0.00449 0.00000 0.01403 0.01398 -1.56788 D15 0.64328 0.00083 0.00000 0.00398 0.00400 0.64729 D16 2.98696 0.00222 0.00000 0.00827 0.00828 2.99524 D17 0.84245 0.00486 0.00000 0.02094 0.02077 0.86322 D18 3.06759 0.00120 0.00000 0.01088 0.01080 3.07839 D19 -0.87191 0.00258 0.00000 0.01517 0.01508 -0.85684 D20 1.16638 -0.01082 0.00000 -0.04426 -0.04404 1.12235 D21 -1.88199 -0.00759 0.00000 -0.02076 -0.02040 -1.90239 D22 -0.11870 -0.00214 0.00000 -0.03100 -0.03106 -0.14975 D23 3.11611 0.00109 0.00000 -0.00750 -0.00742 3.10869 D24 -2.86806 -0.01074 0.00000 -0.04261 -0.04263 -2.91069 D25 0.36675 -0.00752 0.00000 -0.01912 -0.01900 0.34775 D26 0.06733 0.00480 0.00000 0.03961 0.03962 0.10695 D27 2.87441 0.00524 0.00000 0.04314 0.04343 2.91784 D28 3.11536 0.00167 0.00000 0.01638 0.01632 3.13168 D29 -0.36075 0.00212 0.00000 0.01990 0.02013 -0.34062 D30 1.04961 -0.00388 0.00000 -0.02097 -0.02142 1.02820 D31 -2.00892 -0.00127 0.00000 0.00545 0.00512 -2.00381 D32 2.98706 0.00023 0.00000 0.02528 0.02515 3.01220 D33 0.71508 0.00606 0.00000 0.03760 0.03745 0.75253 D34 -1.79242 0.00829 0.00000 0.04505 0.04473 -1.74769 D35 1.44349 -0.00446 0.00000 -0.01172 -0.01146 1.43203 D36 -0.82848 0.00137 0.00000 0.00061 0.00084 -0.82764 D37 2.94720 0.00360 0.00000 0.00806 0.00812 2.95532 D38 -1.00433 -0.00492 0.00000 0.00448 0.00442 -0.99991 D39 3.00688 0.00091 0.00000 0.01681 0.01672 3.02360 D40 0.49937 0.00314 0.00000 0.02426 0.02400 0.52338 D41 -1.13146 0.00030 0.00000 0.03456 0.03500 -1.09646 D42 1.91657 -0.00283 0.00000 0.01132 0.01171 1.92828 Item Value Threshold Converged? Maximum Force 0.032149 0.000450 NO RMS Force 0.006180 0.000300 NO Maximum Displacement 0.161041 0.001800 NO RMS Displacement 0.048388 0.001200 NO Predicted change in Energy=-1.312026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.886655 0.193771 0.322837 2 6 0 1.202321 -0.396803 -0.708774 3 6 0 0.313830 0.232755 -1.579889 4 6 0 -0.352226 -0.329190 1.580285 5 6 0 -1.190993 0.387612 0.751204 6 6 0 -1.860398 -0.092013 -0.360166 7 1 0 2.637362 -0.375509 0.844384 8 1 0 1.285295 -1.469498 -0.797677 9 1 0 -1.251163 1.450849 0.928793 10 1 0 -1.884900 -1.120675 -0.670168 11 1 0 -2.632946 0.542298 -0.762587 12 1 0 1.896808 1.253588 0.507027 13 1 0 0.107553 -0.275602 -2.508045 14 1 0 0.138191 1.293674 -1.597571 15 1 0 -0.228146 -1.396871 1.523936 16 1 0 -0.067219 0.101708 2.526074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371610 0.000000 3 C 2.468940 1.394490 0.000000 4 C 2.620544 2.767847 3.278126 0.000000 5 C 3.113357 2.911150 2.778933 1.380112 0.000000 6 C 3.819499 3.097527 2.514054 2.469046 1.383216 7 H 1.076871 2.114733 3.412607 3.079177 3.904784 8 H 2.093717 1.079566 2.110276 3.104267 3.461198 9 H 3.434141 3.480664 3.197880 2.097872 1.079644 10 H 4.115636 3.171185 2.737477 2.835503 2.185574 11 H 4.661160 3.948934 3.073644 3.383818 2.096359 12 H 1.075751 2.164319 2.811253 2.952156 3.216217 13 H 3.376301 2.109641 1.078170 4.114451 3.570543 14 H 2.820440 2.186333 1.075506 3.601800 2.846827 15 H 2.906057 2.833966 3.547273 1.076343 2.169924 16 H 2.946244 3.510625 4.125689 1.077692 2.120088 6 7 8 9 10 6 C 0.000000 7 H 4.664886 0.000000 8 H 3.461830 2.391916 0.000000 9 H 2.100716 4.296898 4.235887 0.000000 10 H 1.074638 4.827007 3.191877 3.093709 0.000000 11 H 1.077555 5.585774 4.404676 2.365492 1.825813 12 H 4.084026 1.821040 3.080811 3.182219 4.617817 13 H 2.918890 4.201035 2.395375 4.079043 2.839332 14 H 2.728673 3.872361 3.096902 2.887477 3.283604 15 H 2.813671 3.117067 2.772303 3.083872 2.763189 16 H 3.403440 3.220338 3.917308 2.402751 3.874810 11 12 13 14 15 11 H 0.000000 12 H 4.757786 0.000000 13 H 3.350510 3.824986 0.000000 14 H 2.990144 2.742932 1.814533 0.000000 15 H 3.843388 3.546050 4.198429 4.137275 0.000000 16 H 4.194326 3.043153 5.051264 4.297375 1.809950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772757 -0.694489 0.276348 2 6 0 1.334222 0.429367 -0.376298 3 6 0 0.627108 1.490754 0.187661 4 6 0 -0.661523 -1.486244 -0.284593 5 6 0 -1.331261 -0.472421 0.369873 6 6 0 -1.741946 0.731121 -0.174288 7 1 0 2.415676 -1.383189 -0.245187 8 1 0 1.465166 0.453090 -1.447630 9 1 0 -1.457973 -0.587946 1.435813 10 1 0 -1.671659 0.994997 -1.213651 11 1 0 -2.432771 1.310637 0.415665 12 1 0 1.713551 -0.831069 1.341750 13 1 0 0.632271 2.418744 -0.361208 14 1 0 0.427937 1.589779 1.239915 15 1 0 -0.497262 -1.502583 -1.348202 16 1 0 -0.591074 -2.450988 0.190513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5943274 3.0196610 2.0815201 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1602850890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.571186565 A.U. after 12 cycles Convg = 0.9031D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021184348 -0.012339268 0.002274687 2 6 0.005715570 0.013311164 -0.008508285 3 6 -0.014674797 -0.008782342 0.000743035 4 6 0.000032478 0.013618138 0.000606488 5 6 0.002115551 -0.015417691 0.021407140 6 6 0.028512687 0.008959499 -0.012151247 7 1 -0.005963359 0.000560718 0.004176647 8 1 0.005283054 0.003388164 -0.004394803 9 1 -0.006075031 -0.003515324 0.003591690 10 1 -0.000501324 0.000743594 0.009584708 11 1 0.007276586 -0.001190175 -0.009868241 12 1 -0.003235507 -0.002515847 -0.004353516 13 1 -0.007447702 0.000980308 0.004129332 14 1 0.008679341 -0.002131206 0.002301839 15 1 -0.003401968 0.003344006 -0.004481487 16 1 0.004868767 0.000986263 -0.005057987 ------------------------------------------------------------------- Cartesian Forces: Max 0.028512687 RMS 0.008914833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030153280 RMS 0.005316475 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.03183 0.00499 0.01007 0.01958 0.02072 Eigenvalues --- 0.02088 0.02201 0.02305 0.02527 0.02577 Eigenvalues --- 0.02791 0.03178 0.03403 0.03805 0.06665 Eigenvalues --- 0.06954 0.09463 0.10021 0.10569 0.10832 Eigenvalues --- 0.11888 0.12449 0.13261 0.13850 0.15912 Eigenvalues --- 0.15935 0.17686 0.22552 0.34409 0.34449 Eigenvalues --- 0.34450 0.34450 0.34455 0.34457 0.34457 Eigenvalues --- 0.34528 0.34619 0.34771 0.42429 0.45790 Eigenvalues --- 0.48305 0.484101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04860 0.00573 -0.00603 -0.06291 -0.00499 R6 R7 R8 R9 R10 1 0.02588 0.00482 -0.00305 0.08008 -0.00497 R11 R12 R13 R14 R15 1 0.00599 -0.05346 -0.00590 -0.00258 0.00366 R16 A1 A2 A3 A4 1 -0.01980 -0.04820 0.02962 -0.02182 0.00746 A5 A6 A7 A8 A9 1 -0.00536 -0.00575 -0.11203 0.03229 0.03187 A10 A11 A12 A13 A14 1 0.05696 -0.05493 -0.00237 0.10908 0.06407 A15 A16 A17 A18 A19 1 -0.01569 0.01597 -0.06657 -0.01363 0.01935 A20 A21 A22 A23 A24 1 -0.02427 0.00607 0.01435 0.04656 -0.01734 A25 A26 A27 A28 A29 1 0.15635 -0.01040 0.01958 -0.15000 -0.01813 A30 D1 D2 D3 D4 1 0.05970 0.13039 0.17217 -0.06173 -0.01995 D5 D6 D7 D8 D9 1 0.22787 0.18656 0.02606 0.18624 0.14493 D10 D11 D12 D13 D14 1 -0.01558 0.20268 0.13515 0.19183 0.11338 D15 D16 D17 D18 D19 1 0.04586 0.10254 0.09409 0.02657 0.08325 D20 D21 D22 D23 D24 1 0.16081 0.14849 -0.01836 -0.03068 0.18759 D25 D26 D27 D28 D29 1 0.17526 -0.06317 0.09032 -0.05262 0.10087 D30 D31 D32 D33 D34 1 0.10992 0.15170 0.31498 0.20180 0.17651 D35 D36 D37 D38 D39 1 0.22173 0.10854 0.08325 0.24629 0.13310 D40 D41 D42 1 0.10781 0.14589 0.15644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03781 0.04860 -0.00678 -0.03183 2 R2 0.00103 0.00573 -0.03734 0.00499 3 R3 0.00046 -0.00603 0.00015 0.01007 4 R4 -0.03494 -0.06291 0.00676 0.01958 5 R5 -0.00072 -0.00499 0.00562 0.02072 6 R6 0.63500 0.02588 0.00475 0.02088 7 R7 -0.00288 0.00482 0.00217 0.02201 8 R8 -0.00255 -0.00305 -0.00024 0.02305 9 R9 -0.03901 0.08008 0.00243 0.02527 10 R10 -0.00250 -0.00497 0.00481 0.02577 11 R11 -0.00291 0.00599 -0.00228 0.02791 12 R12 0.03332 -0.05346 0.00081 0.03178 13 R13 -0.00072 -0.00590 0.00117 0.03403 14 R14 0.00040 -0.00258 0.00226 0.03805 15 R15 0.00107 0.00366 -0.00577 0.06665 16 R16 -0.66136 -0.01980 -0.01126 0.06954 17 A1 0.00081 -0.04820 -0.00240 0.09463 18 A2 -0.00189 0.02962 -0.00259 0.10021 19 A3 -0.01127 -0.02182 -0.00322 0.10569 20 A4 0.00400 0.00746 -0.00013 0.10832 21 A5 -0.00352 -0.00536 0.00333 0.11888 22 A6 -0.00094 -0.00575 -0.00524 0.12449 23 A7 -0.08997 -0.11203 -0.01145 0.13261 24 A8 0.00853 0.03229 -0.00078 0.13850 25 A9 0.00485 0.03187 0.00051 0.15912 26 A10 0.02354 0.05696 0.00025 0.15935 27 A11 -0.00460 -0.05493 0.01017 0.17686 28 A12 0.01321 -0.00237 0.01159 0.22552 29 A13 -0.08803 0.10908 -0.00586 0.34409 30 A14 -0.00424 0.06407 0.00003 0.34449 31 A15 0.02566 -0.01569 -0.00037 0.34450 32 A16 0.00385 0.01597 -0.00008 0.34450 33 A17 0.00571 -0.06657 0.00025 0.34455 34 A18 0.01357 -0.01363 -0.00013 0.34457 35 A19 0.01494 0.01935 0.00018 0.34457 36 A20 -0.00658 -0.02427 -0.00313 0.34528 37 A21 -0.00881 0.00607 -0.00008 0.34619 38 A22 -0.00242 0.01435 -0.00732 0.34771 39 A23 -0.00223 0.04656 0.00218 0.42429 40 A24 -0.01122 -0.01734 0.01055 0.45790 41 A25 0.07313 0.15635 0.00096 0.48305 42 A26 -0.01690 -0.01040 0.00973 0.48410 43 A27 -0.00162 0.01958 0.000001000.00000 44 A28 0.07110 -0.15000 0.000001000.00000 45 A29 0.00127 -0.01813 0.000001000.00000 46 A30 -0.01503 0.05970 0.000001000.00000 47 D1 0.04671 0.13039 0.000001000.00000 48 D2 0.05206 0.17217 0.000001000.00000 49 D3 -0.01248 -0.06173 0.000001000.00000 50 D4 -0.00713 -0.01995 0.000001000.00000 51 D5 0.08320 0.22787 0.000001000.00000 52 D6 0.06900 0.18656 0.000001000.00000 53 D7 -0.00368 0.02606 0.000001000.00000 54 D8 0.07772 0.18624 0.000001000.00000 55 D9 0.06352 0.14493 0.000001000.00000 56 D10 -0.00915 -0.01558 0.000001000.00000 57 D11 -0.00719 0.20268 0.000001000.00000 58 D12 0.03306 0.13515 0.000001000.00000 59 D13 0.08163 0.19183 0.000001000.00000 60 D14 -0.09295 0.11338 0.000001000.00000 61 D15 -0.05270 0.04586 0.000001000.00000 62 D16 -0.00413 0.10254 0.000001000.00000 63 D17 -0.04132 0.09409 0.000001000.00000 64 D18 -0.00106 0.02657 0.000001000.00000 65 D19 0.04750 0.08325 0.000001000.00000 66 D20 -0.08552 0.16081 0.000001000.00000 67 D21 -0.08006 0.14849 0.000001000.00000 68 D22 0.00308 -0.01836 0.000001000.00000 69 D23 0.00854 -0.03068 0.000001000.00000 70 D24 -0.07260 0.18759 0.000001000.00000 71 D25 -0.06715 0.17526 0.000001000.00000 72 D26 0.01085 -0.06317 0.000001000.00000 73 D27 -0.04812 0.09032 0.000001000.00000 74 D28 0.00553 -0.05262 0.000001000.00000 75 D29 -0.05345 0.10087 0.000001000.00000 76 D30 0.06874 0.10992 0.000001000.00000 77 D31 0.07409 0.15170 0.000001000.00000 78 D32 -0.00075 0.31498 0.000001000.00000 79 D33 0.03966 0.20180 0.000001000.00000 80 D34 0.08689 0.17651 0.000001000.00000 81 D35 -0.09439 0.22173 0.000001000.00000 82 D36 -0.05399 0.10854 0.000001000.00000 83 D37 -0.00676 0.08325 0.000001000.00000 84 D38 -0.04445 0.24629 0.000001000.00000 85 D39 -0.00405 0.13310 0.000001000.00000 86 D40 0.04318 0.10781 0.000001000.00000 87 D41 -0.07069 0.14589 0.000001000.00000 88 D42 -0.07602 0.15644 0.000001000.00000 RFO step: Lambda0=1.383961750D-03 Lambda=-3.86636221D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.04283875 RMS(Int)= 0.00208296 Iteration 2 RMS(Cart)= 0.00313814 RMS(Int)= 0.00016022 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00016022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59197 0.00147 0.00000 0.00395 0.00382 2.59579 R2 2.03499 -0.00243 0.00000 -0.00257 -0.00257 2.03242 R3 2.03288 -0.00325 0.00000 -0.00239 -0.00239 2.03049 R4 2.63520 0.00217 0.00000 -0.00592 -0.00610 2.62910 R5 2.04008 -0.00260 0.00000 -0.00121 -0.00121 2.03888 R6 6.19476 -0.00547 0.00000 -0.03384 -0.03346 6.16130 R7 2.03745 -0.00259 0.00000 -0.00256 -0.00256 2.03488 R8 2.03241 -0.00356 0.00000 -0.00237 -0.00237 2.03004 R9 2.60803 -0.01083 0.00000 -0.00459 -0.00478 2.60326 R10 2.03399 -0.00347 0.00000 -0.00249 -0.00249 2.03150 R11 2.03654 -0.00276 0.00000 -0.00270 -0.00270 2.03384 R12 2.61390 0.01094 0.00000 0.00437 0.00421 2.61811 R13 2.04023 -0.00253 0.00000 -0.00125 -0.00125 2.03898 R14 2.03077 -0.00347 0.00000 -0.00241 -0.00241 2.02836 R15 2.03628 -0.00223 0.00000 -0.00241 -0.00241 2.03387 R16 7.21781 -0.03015 0.00000 -0.21905 -0.21913 6.99867 A1 2.07654 0.00608 0.00000 0.00748 0.00782 2.08435 A2 2.16238 -0.00687 0.00000 -0.01540 -0.01552 2.14687 A3 2.01674 0.00186 0.00000 0.00632 0.00615 2.02289 A4 2.20600 0.00494 0.00000 -0.00131 -0.00157 2.20443 A5 2.03915 -0.00256 0.00000 -0.00175 -0.00182 2.03734 A6 2.03322 -0.00262 0.00000 0.00031 0.00023 2.03344 A7 0.98826 0.00030 0.00000 -0.00935 -0.00928 0.97899 A8 2.03398 0.00199 0.00000 0.01031 0.01031 2.04429 A9 2.16477 -0.00441 0.00000 -0.01280 -0.01292 2.15185 A10 2.36056 0.00030 0.00000 0.01190 0.01187 2.37243 A11 1.72315 -0.00299 0.00000 -0.01324 -0.01333 1.70982 A12 2.00392 0.00250 0.00000 0.00492 0.00498 2.00890 A13 0.99480 -0.00757 0.00000 -0.01100 -0.01108 0.98372 A14 1.66710 -0.00437 0.00000 -0.01138 -0.01132 1.65578 A15 2.38002 0.00382 0.00000 0.01234 0.01220 2.39223 A16 2.15773 -0.00687 0.00000 -0.01595 -0.01599 2.14174 A17 2.07176 0.00694 0.00000 0.01189 0.01190 2.08366 A18 1.99553 0.00189 0.00000 0.00505 0.00507 2.00060 A19 2.21018 0.00374 0.00000 -0.00197 -0.00229 2.20788 A20 2.03369 -0.00117 0.00000 0.00216 0.00211 2.03581 A21 2.03383 -0.00288 0.00000 -0.00288 -0.00285 2.03098 A22 2.18306 -0.00398 0.00000 -0.01298 -0.01313 2.16993 A23 2.02964 0.00045 0.00000 0.00505 0.00538 2.03502 A24 2.02572 0.00320 0.00000 0.00633 0.00620 2.03193 A25 0.85506 -0.00542 0.00000 0.01628 0.01582 0.87087 A26 2.39051 0.00078 0.00000 -0.00126 -0.00132 2.38919 A27 1.68463 -0.00273 0.00000 -0.01415 -0.01392 1.67071 A28 0.87057 0.00374 0.00000 0.01339 0.01306 0.88363 A29 1.71689 -0.00276 0.00000 -0.01137 -0.01131 1.70558 A30 2.38341 -0.00229 0.00000 -0.00143 -0.00134 2.38206 D1 -3.00815 -0.00778 0.00000 -0.03598 -0.03613 -3.04428 D2 0.24303 -0.00476 0.00000 -0.00485 -0.00492 0.23811 D3 -0.12795 -0.00245 0.00000 -0.04233 -0.04219 -0.17014 D4 3.12323 0.00058 0.00000 -0.01120 -0.01099 3.11225 D5 -1.23193 0.00552 0.00000 0.06751 0.06752 -1.16441 D6 2.80968 0.00601 0.00000 0.05886 0.05888 2.86856 D7 0.11131 0.00507 0.00000 0.05086 0.05102 0.16233 D8 1.80040 0.00251 0.00000 0.03636 0.03626 1.83667 D9 -0.44117 0.00300 0.00000 0.02770 0.02762 -0.41355 D10 -3.13955 0.00206 0.00000 0.01970 0.01976 -3.11979 D11 3.04894 0.00039 0.00000 0.01496 0.01492 3.06386 D12 -1.01908 -0.00217 0.00000 0.00751 0.00755 -1.01153 D13 1.32888 -0.00105 0.00000 0.01349 0.01351 1.34238 D14 -1.56788 0.00355 0.00000 0.01511 0.01509 -1.55279 D15 0.64729 0.00099 0.00000 0.00766 0.00771 0.65500 D16 2.99524 0.00211 0.00000 0.01364 0.01367 3.00892 D17 0.86322 0.00381 0.00000 0.01887 0.01873 0.88196 D18 3.07839 0.00125 0.00000 0.01142 0.01136 3.08975 D19 -0.85684 0.00237 0.00000 0.01740 0.01732 -0.83952 D20 1.12235 -0.01009 0.00000 -0.04991 -0.04972 1.07263 D21 -1.90239 -0.00655 0.00000 -0.02118 -0.02089 -1.92328 D22 -0.14975 -0.00286 0.00000 -0.03720 -0.03724 -0.18699 D23 3.10869 0.00067 0.00000 -0.00847 -0.00841 3.10028 D24 -2.91069 -0.00956 0.00000 -0.04167 -0.04166 -2.95235 D25 0.34775 -0.00603 0.00000 -0.01295 -0.01283 0.33492 D26 0.10695 0.00556 0.00000 0.04934 0.04932 0.15627 D27 2.91784 0.00508 0.00000 0.04511 0.04530 2.96314 D28 3.13168 0.00213 0.00000 0.02091 0.02085 -3.13065 D29 -0.34062 0.00165 0.00000 0.01667 0.01683 -0.32378 D30 1.02820 -0.00467 0.00000 -0.02950 -0.02984 0.99836 D31 -2.00381 -0.00165 0.00000 0.00164 0.00137 -2.00244 D32 3.01220 0.00026 0.00000 0.02279 0.02270 3.03491 D33 0.75253 0.00504 0.00000 0.03668 0.03658 0.78911 D34 -1.74769 0.00719 0.00000 0.04737 0.04714 -1.70055 D35 1.43203 -0.00364 0.00000 -0.00831 -0.00814 1.42390 D36 -0.82764 0.00113 0.00000 0.00558 0.00575 -0.82189 D37 2.95532 0.00329 0.00000 0.01628 0.01631 2.97163 D38 -0.99991 -0.00369 0.00000 0.00572 0.00567 -0.99424 D39 3.02360 0.00109 0.00000 0.01961 0.01955 3.04316 D40 0.52338 0.00324 0.00000 0.03031 0.03011 0.55349 D41 -1.09646 0.00154 0.00000 0.03895 0.03936 -1.05710 D42 1.92828 -0.00189 0.00000 0.01052 0.01089 1.93917 Item Value Threshold Converged? Maximum Force 0.030153 0.000450 NO RMS Force 0.005316 0.000300 NO Maximum Displacement 0.147994 0.001800 NO RMS Displacement 0.045540 0.001200 NO Predicted change in Energy=-1.185948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.823373 0.174872 0.344585 2 6 0 1.172688 -0.401283 -0.719143 3 6 0 0.280230 0.230673 -1.579232 4 6 0 -0.313036 -0.310742 1.580709 5 6 0 -1.161626 0.392962 0.754613 6 6 0 -1.799651 -0.090509 -0.376158 7 1 0 2.560337 -0.393296 0.883836 8 1 0 1.267671 -1.470832 -0.824620 9 1 0 -1.238927 1.454540 0.931457 10 1 0 -1.813272 -1.123185 -0.668572 11 1 0 -2.557659 0.539622 -0.808287 12 1 0 1.818493 1.233201 0.530169 13 1 0 0.053673 -0.269188 -2.505698 14 1 0 0.115257 1.292179 -1.581932 15 1 0 -0.190179 -1.376718 1.515281 16 1 0 -0.017348 0.117796 2.522655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373631 0.000000 3 C 2.466875 1.391259 0.000000 4 C 2.515565 2.739506 3.260417 0.000000 5 C 3.020911 2.872595 2.748111 1.377584 0.000000 6 C 3.703538 3.008159 2.424139 2.467357 1.385447 7 H 1.075510 2.120182 3.413931 2.957823 3.806298 8 H 2.093845 1.078926 2.107035 3.103232 3.445168 9 H 3.370408 3.461856 3.179504 2.096431 1.078980 10 H 3.992070 3.072403 2.654239 2.823125 2.179174 11 H 4.544843 3.848212 2.956927 3.386554 2.100731 12 H 1.074489 2.156243 2.796585 2.833869 3.104430 13 H 3.384248 2.112208 1.076814 4.103038 3.541895 14 H 2.806689 2.174943 1.074253 3.571427 2.810420 15 H 2.798634 2.793122 3.518665 1.075026 2.157335 16 H 2.852280 3.492117 4.114216 1.076261 2.123926 6 7 8 9 10 6 C 0.000000 7 H 4.548489 0.000000 8 H 3.393357 2.398101 0.000000 9 H 2.100344 4.225064 4.233750 0.000000 10 H 1.073364 4.697995 3.104419 3.087820 0.000000 11 H 1.076279 5.470602 4.321497 2.367032 1.827172 12 H 3.957853 1.822335 3.074192 3.091575 4.492133 13 H 2.828723 4.217547 2.396615 4.056610 2.754965 14 H 2.651903 3.859955 3.088010 2.859598 3.222955 15 H 2.796833 2.988508 2.758500 3.075182 2.732750 16 H 3.409268 3.096999 3.921640 2.410612 3.866433 11 12 13 14 15 11 H 0.000000 12 H 4.628523 0.000000 13 H 3.217830 3.819457 0.000000 14 H 2.882594 2.713938 1.815214 0.000000 15 H 3.830964 3.437571 4.177841 4.099882 0.000000 16 H 4.210260 2.929922 5.043722 4.271346 1.810593 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708137 -0.693228 0.273277 2 6 0 1.308802 0.456850 -0.362895 3 6 0 0.580987 1.499893 0.200974 4 6 0 -0.610240 -1.496499 -0.281657 5 6 0 -1.304960 -0.492845 0.356918 6 6 0 -1.682379 0.723768 -0.187941 7 1 0 2.345373 -1.388791 -0.243294 8 1 0 1.468077 0.502039 -1.429043 9 1 0 -1.460897 -0.611736 1.417930 10 1 0 -1.593491 0.974989 -1.227699 11 1 0 -2.364302 1.320883 0.392414 12 1 0 1.621471 -0.835207 1.334812 13 1 0 0.566050 2.433954 -0.334596 14 1 0 0.375230 1.574275 1.252711 15 1 0 -0.431860 -1.495946 -1.341781 16 1 0 -0.527729 -2.462090 0.186493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5574862 3.2097527 2.1569171 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3322874221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.582892642 A.U. after 12 cycles Convg = 0.8795D-08 -V/T = 2.0028 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023776633 -0.011087601 0.000379925 2 6 0.009540212 0.009775556 -0.007888315 3 6 -0.015473125 -0.007238478 0.003567689 4 6 0.001826091 0.010872792 -0.002036626 5 6 -0.002674740 -0.011478595 0.019186847 6 6 0.030974563 0.008813083 -0.009466481 7 1 -0.004752089 0.000204156 0.003324595 8 1 0.004945911 0.002706631 -0.004039855 9 1 -0.005558533 -0.002818334 0.003447123 10 1 -0.002085695 0.000002022 0.008576990 11 1 0.006027205 -0.001397657 -0.008712864 12 1 -0.001702047 -0.001638543 -0.003469478 13 1 -0.006178562 0.000881831 0.003151878 14 1 0.008150687 -0.001140199 0.000764698 15 1 -0.003002018 0.002215953 -0.002820031 16 1 0.003738775 0.001327382 -0.003966096 ------------------------------------------------------------------- Cartesian Forces: Max 0.030974563 RMS 0.008556181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027370135 RMS 0.004592342 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.03052 0.00649 0.00985 0.01982 0.02084 Eigenvalues --- 0.02132 0.02227 0.02310 0.02489 0.02552 Eigenvalues --- 0.02888 0.03137 0.03402 0.03816 0.06625 Eigenvalues --- 0.06914 0.09411 0.09947 0.10400 0.11165 Eigenvalues --- 0.11936 0.12517 0.13215 0.13841 0.15861 Eigenvalues --- 0.15887 0.17795 0.22793 0.34411 0.34449 Eigenvalues --- 0.34450 0.34450 0.34455 0.34457 0.34457 Eigenvalues --- 0.34530 0.34619 0.34772 0.42406 0.45825 Eigenvalues --- 0.48306 0.484791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.04774 0.00613 -0.00621 -0.06043 -0.00554 R6 R7 R8 R9 R10 1 0.03857 0.00511 -0.00317 0.08042 -0.00517 R11 R12 R13 R14 R15 1 0.00637 -0.05304 -0.00645 -0.00263 0.00398 R16 A1 A2 A3 A4 1 0.04679 -0.04765 0.03018 -0.02459 0.00599 A5 A6 A7 A8 A9 1 -0.00304 -0.00664 -0.10608 0.03027 0.03322 A10 A11 A12 A13 A14 1 0.05394 -0.05323 -0.00375 0.11116 0.06947 A15 A16 A17 A18 A19 1 -0.01984 0.01702 -0.06706 -0.01511 0.01796 A20 A21 A22 A23 A24 1 -0.02419 0.00868 0.01737 0.04534 -0.01850 A25 A26 A27 A28 A29 1 0.15182 -0.00847 0.02458 -0.15125 -0.01855 A30 D1 D2 D3 D4 1 0.06197 0.14461 0.17759 -0.04926 -0.01628 D5 D6 D7 D8 D9 1 0.21050 0.17111 0.01420 0.17784 0.13845 D10 D11 D12 D13 D14 1 -0.01846 0.20733 0.13274 0.19182 0.11990 D15 D16 D17 D18 D19 1 0.04532 0.10439 0.09578 0.02120 0.08027 D20 D21 D22 D23 D24 1 0.18068 0.15949 -0.00650 -0.02768 0.20357 D25 D26 D27 D28 D29 1 0.18238 -0.07159 0.08021 -0.05286 0.09894 D30 D31 D32 D33 D34 1 0.11780 0.15078 0.31059 0.19604 0.17221 D35 D36 D37 D38 D39 1 0.22611 0.11156 0.08773 0.24431 0.12977 D40 D41 D42 1 0.10594 0.13540 0.15413 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03698 0.04774 -0.00883 -0.03052 2 R2 0.00113 0.00613 -0.03416 0.00649 3 R3 0.00059 -0.00621 0.00078 0.00985 4 R4 -0.03472 -0.06043 0.00608 0.01982 5 R5 -0.00061 -0.00554 0.00481 0.02084 6 R6 0.63666 0.03857 0.00337 0.02132 7 R7 -0.00277 0.00511 0.00202 0.02227 8 R8 -0.00240 -0.00317 -0.00011 0.02310 9 R9 -0.03824 0.08042 0.00188 0.02489 10 R10 -0.00236 -0.00517 0.00366 0.02552 11 R11 -0.00279 0.00637 -0.00507 0.02888 12 R12 0.03302 -0.05304 0.00041 0.03137 13 R13 -0.00061 -0.00645 -0.00003 0.03402 14 R14 0.00053 -0.00263 0.00078 0.03816 15 R15 0.00117 0.00398 -0.00479 0.06625 16 R16 -0.66397 0.04679 -0.00860 0.06914 17 A1 0.00204 -0.04765 -0.00179 0.09411 18 A2 -0.00275 0.03018 -0.00238 0.09947 19 A3 -0.01211 -0.02459 -0.00269 0.10400 20 A4 0.00259 0.00599 -0.00017 0.11165 21 A5 -0.00178 -0.00304 0.00247 0.11936 22 A6 -0.00140 -0.00664 -0.00379 0.12517 23 A7 -0.08659 -0.10608 -0.00874 0.13215 24 A8 0.00722 0.03027 -0.00036 0.13841 25 A9 0.00452 0.03322 0.00049 0.15861 26 A10 0.02211 0.05394 0.00028 0.15887 27 A11 -0.00487 -0.05323 -0.00798 0.17795 28 A12 0.01371 -0.00375 0.00695 0.22793 29 A13 -0.08534 0.11116 -0.00401 0.34411 30 A14 -0.00425 0.06947 0.00002 0.34449 31 A15 0.02414 -0.01984 -0.00027 0.34450 32 A16 0.00330 0.01702 -0.00004 0.34450 33 A17 0.00495 -0.06706 0.00018 0.34455 34 A18 0.01400 -0.01511 -0.00009 0.34457 35 A19 0.01177 0.01796 0.00013 0.34457 36 A20 -0.00606 -0.02419 -0.00212 0.34530 37 A21 -0.00625 0.00868 -0.00005 0.34619 38 A22 -0.00337 0.01737 -0.00514 0.34772 39 A23 -0.00084 0.04534 0.00152 0.42406 40 A24 -0.01197 -0.01850 0.00715 0.45825 41 A25 0.07305 0.15182 0.00058 0.48306 42 A26 -0.01683 -0.00847 0.00823 0.48479 43 A27 -0.00116 0.02458 0.000001000.00000 44 A28 0.07097 -0.15125 0.000001000.00000 45 A29 0.00136 -0.01855 0.000001000.00000 46 A30 -0.01472 0.06197 0.000001000.00000 47 D1 0.04734 0.14461 0.000001000.00000 48 D2 0.05263 0.17759 0.000001000.00000 49 D3 -0.01226 -0.04926 0.000001000.00000 50 D4 -0.00697 -0.01628 0.000001000.00000 51 D5 0.08146 0.21050 0.000001000.00000 52 D6 0.06797 0.17111 0.000001000.00000 53 D7 -0.00266 0.01420 0.000001000.00000 54 D8 0.07615 0.17784 0.000001000.00000 55 D9 0.06266 0.13845 0.000001000.00000 56 D10 -0.00797 -0.01846 0.000001000.00000 57 D11 -0.00577 0.20733 0.000001000.00000 58 D12 0.03462 0.13274 0.000001000.00000 59 D13 0.08299 0.19182 0.000001000.00000 60 D14 -0.09159 0.11990 0.000001000.00000 61 D15 -0.05120 0.04532 0.000001000.00000 62 D16 -0.00282 0.10439 0.000001000.00000 63 D17 -0.04088 0.09578 0.000001000.00000 64 D18 -0.00049 0.02120 0.000001000.00000 65 D19 0.04789 0.08027 0.000001000.00000 66 D20 -0.08263 0.18068 0.000001000.00000 67 D21 -0.07736 0.15949 0.000001000.00000 68 D22 0.00255 -0.00650 0.000001000.00000 69 D23 0.00783 -0.02768 0.000001000.00000 70 D24 -0.07084 0.20357 0.000001000.00000 71 D25 -0.06556 0.18238 0.000001000.00000 72 D26 0.01123 -0.07159 0.000001000.00000 73 D27 -0.04771 0.08021 0.000001000.00000 74 D28 0.00597 -0.05286 0.000001000.00000 75 D29 -0.05296 0.09894 0.000001000.00000 76 D30 0.06680 0.11780 0.000001000.00000 77 D31 0.07209 0.15078 0.000001000.00000 78 D32 0.00023 0.31059 0.000001000.00000 79 D33 0.04045 0.19604 0.000001000.00000 80 D34 0.08735 0.17221 0.000001000.00000 81 D35 -0.09226 0.22611 0.000001000.00000 82 D36 -0.05204 0.11156 0.000001000.00000 83 D37 -0.00513 0.08773 0.000001000.00000 84 D38 -0.04314 0.24431 0.000001000.00000 85 D39 -0.00292 0.12977 0.000001000.00000 86 D40 0.04398 0.10594 0.000001000.00000 87 D41 -0.06832 0.13540 0.000001000.00000 88 D42 -0.07358 0.15413 0.000001000.00000 RFO step: Lambda0=2.368379840D-03 Lambda=-3.36848650D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.04051520 RMS(Int)= 0.00046404 Iteration 2 RMS(Cart)= 0.00051048 RMS(Int)= 0.00012736 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00012736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59579 -0.00015 0.00000 0.00340 0.00343 2.59921 R2 2.03242 -0.00170 0.00000 -0.00149 -0.00149 2.03093 R3 2.03049 -0.00221 0.00000 -0.00186 -0.00186 2.02863 R4 2.62910 0.00286 0.00000 -0.00544 -0.00546 2.62363 R5 2.03888 -0.00185 0.00000 -0.00124 -0.00124 2.03763 R6 6.16130 -0.00431 0.00000 -0.02565 -0.02547 6.13583 R7 2.03488 -0.00182 0.00000 -0.00157 -0.00157 2.03331 R8 2.03004 -0.00238 0.00000 -0.00149 -0.00149 2.02856 R9 2.60326 -0.00855 0.00000 -0.00011 -0.00014 2.60312 R10 2.03150 -0.00237 0.00000 -0.00188 -0.00188 2.02962 R11 2.03384 -0.00192 0.00000 -0.00152 -0.00152 2.03232 R12 2.61811 0.00818 0.00000 0.00090 0.00092 2.61904 R13 2.03898 -0.00181 0.00000 -0.00136 -0.00136 2.03762 R14 2.02836 -0.00231 0.00000 -0.00148 -0.00148 2.02688 R15 2.03387 -0.00156 0.00000 -0.00154 -0.00154 2.03233 R16 6.99867 -0.02737 0.00000 -0.19849 -0.19865 6.80002 A1 2.08435 0.00488 0.00000 0.00483 0.00492 2.08928 A2 2.14687 -0.00539 0.00000 -0.01213 -0.01230 2.13456 A3 2.02289 0.00127 0.00000 0.00223 0.00211 2.02499 A4 2.20443 0.00198 0.00000 -0.00837 -0.00848 2.19595 A5 2.03734 -0.00107 0.00000 0.00189 0.00169 2.03903 A6 2.03344 -0.00126 0.00000 0.00255 0.00235 2.03579 A7 0.97899 0.00138 0.00000 -0.00536 -0.00513 0.97386 A8 2.04429 0.00100 0.00000 0.00834 0.00826 2.05255 A9 2.15185 -0.00338 0.00000 -0.01046 -0.01055 2.14130 A10 2.37243 0.00035 0.00000 0.01575 0.01570 2.38814 A11 1.70982 -0.00246 0.00000 -0.01432 -0.01444 1.69538 A12 2.00890 0.00196 0.00000 0.00251 0.00261 2.01151 A13 0.98372 -0.00598 0.00000 -0.00297 -0.00296 0.98076 A14 1.65578 -0.00355 0.00000 -0.00560 -0.00548 1.65030 A15 2.39223 0.00337 0.00000 0.01278 0.01257 2.40480 A16 2.14174 -0.00542 0.00000 -0.01348 -0.01344 2.12830 A17 2.08366 0.00549 0.00000 0.00676 0.00668 2.09034 A18 2.00060 0.00136 0.00000 0.00226 0.00221 2.00281 A19 2.20788 0.00104 0.00000 -0.00837 -0.00855 2.19934 A20 2.03581 -0.00005 0.00000 0.00346 0.00332 2.03913 A21 2.03098 -0.00139 0.00000 0.00141 0.00136 2.03234 A22 2.16993 -0.00298 0.00000 -0.01122 -0.01133 2.15860 A23 2.03502 -0.00008 0.00000 0.00576 0.00586 2.04088 A24 2.03193 0.00242 0.00000 0.00259 0.00256 2.03449 A25 0.87087 -0.00387 0.00000 0.02410 0.02388 0.89475 A26 2.38919 0.00110 0.00000 0.00206 0.00186 2.39105 A27 1.67071 -0.00246 0.00000 -0.01103 -0.01072 1.65999 A28 0.88363 0.00447 0.00000 0.01255 0.01249 0.89612 A29 1.70558 -0.00234 0.00000 -0.01021 -0.01027 1.69531 A30 2.38206 -0.00174 0.00000 0.00359 0.00367 2.38573 D1 -3.04428 -0.00690 0.00000 -0.02786 -0.02783 -3.07210 D2 0.23811 -0.00377 0.00000 0.00643 0.00646 0.24457 D3 -0.17014 -0.00323 0.00000 -0.05030 -0.05013 -0.22027 D4 3.11225 -0.00010 0.00000 -0.01602 -0.01584 3.09641 D5 -1.16441 0.00519 0.00000 0.07582 0.07580 -1.08860 D6 2.86856 0.00506 0.00000 0.06113 0.06107 2.92963 D7 0.16233 0.00563 0.00000 0.05918 0.05932 0.22165 D8 1.83667 0.00208 0.00000 0.04156 0.04153 1.87819 D9 -0.41355 0.00195 0.00000 0.02687 0.02679 -0.38676 D10 -3.11979 0.00252 0.00000 0.02492 0.02505 -3.09474 D11 3.06386 0.00025 0.00000 0.02377 0.02374 3.08760 D12 -1.01153 -0.00156 0.00000 0.01220 0.01212 -0.99941 D13 1.34238 -0.00067 0.00000 0.02271 0.02267 1.36505 D14 -1.55279 0.00293 0.00000 0.02240 0.02247 -1.53032 D15 0.65500 0.00112 0.00000 0.01083 0.01084 0.66584 D16 3.00892 0.00202 0.00000 0.02134 0.02139 3.03031 D17 0.88196 0.00308 0.00000 0.02480 0.02472 0.90668 D18 3.08975 0.00127 0.00000 0.01323 0.01310 3.10285 D19 -0.83952 0.00216 0.00000 0.02374 0.02365 -0.81587 D20 1.07263 -0.00919 0.00000 -0.04215 -0.04187 1.03076 D21 -1.92328 -0.00562 0.00000 -0.01262 -0.01234 -1.93562 D22 -0.18699 -0.00347 0.00000 -0.04334 -0.04325 -0.23025 D23 3.10028 0.00009 0.00000 -0.01382 -0.01372 3.08656 D24 -2.95235 -0.00837 0.00000 -0.02986 -0.02977 -2.98212 D25 0.33492 -0.00481 0.00000 -0.00033 -0.00023 0.33469 D26 0.15627 0.00620 0.00000 0.05492 0.05497 0.21124 D27 2.96314 0.00441 0.00000 0.04564 0.04571 3.00885 D28 -3.13065 0.00274 0.00000 0.02562 0.02569 -3.10497 D29 -0.32378 0.00095 0.00000 0.01634 0.01642 -0.30736 D30 0.99836 -0.00507 0.00000 -0.02879 -0.02902 0.96934 D31 -2.00244 -0.00193 0.00000 0.00549 0.00527 -1.99717 D32 3.03491 0.00018 0.00000 0.03546 0.03534 3.07025 D33 0.78911 0.00425 0.00000 0.04739 0.04727 0.83638 D34 -1.70055 0.00630 0.00000 0.05557 0.05547 -1.64508 D35 1.42390 -0.00307 0.00000 0.00411 0.00413 1.42803 D36 -0.82189 0.00100 0.00000 0.01603 0.01606 -0.80583 D37 2.97163 0.00305 0.00000 0.02422 0.02426 2.99589 D38 -0.99424 -0.00286 0.00000 0.01589 0.01581 -0.97843 D39 3.04316 0.00121 0.00000 0.02782 0.02774 3.07089 D40 0.55349 0.00326 0.00000 0.03600 0.03593 0.58943 D41 -1.05710 0.00209 0.00000 0.04616 0.04650 -1.01060 D42 1.93917 -0.00138 0.00000 0.01686 0.01721 1.95638 Item Value Threshold Converged? Maximum Force 0.027370 0.000450 NO RMS Force 0.004592 0.000300 NO Maximum Displacement 0.138721 0.001800 NO RMS Displacement 0.040552 0.001200 NO Predicted change in Energy=-9.912209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.761039 0.151503 0.365097 2 6 0 1.152432 -0.407582 -0.734390 3 6 0 0.258169 0.232923 -1.581509 4 6 0 -0.275353 -0.288795 1.578519 5 6 0 -1.140956 0.401374 0.758803 6 6 0 -1.750102 -0.093107 -0.383671 7 1 0 2.488328 -0.415428 0.917063 8 1 0 1.259675 -1.473039 -0.860742 9 1 0 -1.235091 1.461342 0.932732 10 1 0 -1.757042 -1.131547 -0.652048 11 1 0 -2.496986 0.527985 -0.845220 12 1 0 1.745085 1.208084 0.554294 13 1 0 0.014308 -0.254153 -2.509423 14 1 0 0.107060 1.295622 -1.568631 15 1 0 -0.155928 -1.353991 1.510461 16 1 0 0.025388 0.138903 2.518328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375445 0.000000 3 C 2.460594 1.388368 0.000000 4 C 2.411047 2.720704 3.246939 0.000000 5 C 2.939220 2.853710 2.731847 1.377511 0.000000 6 C 3.598416 2.940511 2.360988 2.462391 1.385935 7 H 1.074722 2.124141 3.411280 2.844555 3.723428 8 H 2.095992 1.078269 2.105428 3.115885 3.449547 9 H 3.318838 3.460121 3.171790 2.097884 1.078260 10 H 3.880424 2.999323 2.605139 2.807323 2.172534 11 H 4.442678 3.769061 2.867066 3.387816 2.104219 12 H 1.073505 2.149959 2.779121 2.715116 3.003638 13 H 3.387992 2.114146 1.075981 4.098338 3.527839 14 H 2.789974 2.165563 1.073466 3.544174 2.788220 15 H 2.693164 2.765294 3.500007 1.074029 2.148622 16 H 2.765691 3.485548 4.107516 1.075458 2.127247 6 7 8 9 10 6 C 0.000000 7 H 4.445232 0.000000 8 H 3.345230 2.405975 0.000000 9 H 2.101063 4.169696 4.248646 0.000000 10 H 1.072581 4.582368 3.043148 3.083347 0.000000 11 H 1.075463 5.371129 4.256388 2.371634 1.827260 12 H 3.845675 1.822033 3.070239 3.014765 4.381099 13 H 2.767291 4.229373 2.398911 4.043804 2.712442 14 H 2.604179 3.844061 3.081414 2.843528 3.194706 15 H 2.778300 2.867945 2.764182 3.069929 2.699905 16 H 3.409955 2.989549 3.942072 2.419042 3.852581 11 12 13 14 15 11 H 0.000000 12 H 4.518445 0.000000 13 H 3.112541 3.810524 0.000000 14 H 2.809563 2.682835 1.815349 0.000000 15 H 3.817279 3.330516 4.171102 4.070678 0.000000 16 H 4.222228 2.820981 5.043104 4.248282 1.810361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636361 -0.711786 0.266621 2 6 0 1.299407 0.470831 -0.349600 3 6 0 0.564042 1.502337 0.218552 4 6 0 -0.578108 -1.496797 -0.274706 5 6 0 -1.293901 -0.496406 0.345288 6 6 0 -1.626167 0.730398 -0.207314 7 1 0 2.265193 -1.418105 -0.243979 8 1 0 1.490044 0.539278 -1.408674 9 1 0 -1.481214 -0.614253 1.400594 10 1 0 -1.519379 0.961973 -1.249139 11 1 0 -2.295791 1.353945 0.357852 12 1 0 1.522479 -0.860648 1.323638 13 1 0 0.544090 2.444827 -0.300149 14 1 0 0.354051 1.553789 1.270020 15 1 0 -0.387577 -1.487865 -1.331662 16 1 0 -0.501696 -2.464398 0.188458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5313480 3.3779456 2.2206502 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1821722231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.592640406 A.U. after 12 cycles Convg = 0.9416D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024642026 -0.009126739 0.001827462 2 6 0.009429548 0.007519203 -0.009444052 3 6 -0.012771103 -0.007170031 0.005266635 4 6 0.005299130 0.008124947 -0.003670015 5 6 -0.006579143 -0.008887909 0.014674530 6 6 0.029827501 0.009454043 -0.005540968 7 1 -0.003712326 0.000023872 0.002619936 8 1 0.004642491 0.002180610 -0.003600004 9 1 -0.005052915 -0.002229945 0.003264782 10 1 -0.002625289 -0.000268459 0.007260957 11 1 0.004882278 -0.001590342 -0.007533816 12 1 -0.000099217 -0.000862576 -0.003183622 13 1 -0.005344721 0.000765338 0.002490189 14 1 0.007067968 -0.000616617 0.000014378 15 1 -0.003122510 0.001266024 -0.001369514 16 1 0.002800334 0.001418580 -0.003076880 ------------------------------------------------------------------- Cartesian Forces: Max 0.029827501 RMS 0.007904011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024076772 RMS 0.003814226 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.01990 0.00944 0.00964 -0.03146 0.02101 Eigenvalues --- 0.02174 0.02297 0.02316 0.02486 0.02527 Eigenvalues --- 0.02971 0.03107 0.03422 0.03855 0.06627 Eigenvalues --- 0.06829 0.09309 0.09826 0.10212 0.11575 Eigenvalues --- 0.11952 0.12537 0.13154 0.13833 0.15792 Eigenvalues --- 0.15820 0.18024 0.22813 0.34412 0.34449 Eigenvalues --- 0.34450 0.34450 0.34455 0.34457 0.34457 Eigenvalues --- 0.34532 0.34619 0.34775 0.42473 0.45862 Eigenvalues --- 0.48313 0.486291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00812 0.00182 -0.00071 -0.00357 -0.00099 R6 R7 R8 R9 R10 1 0.70521 0.00089 -0.00026 0.00770 -0.00136 R11 R12 R13 R14 R15 1 0.00154 -0.00092 -0.00098 0.00014 0.00129 R16 A1 A2 A3 A4 1 -0.32150 -0.02319 -0.03587 0.00545 0.00746 A5 A6 A7 A8 A9 1 -0.01090 -0.00357 -0.03979 0.06833 0.02971 A10 A11 A12 A13 A14 1 -0.04024 -0.03499 -0.02228 -0.06226 0.01955 A15 A16 A17 A18 A19 1 0.00680 0.01179 -0.00985 0.00902 0.01311 A20 A21 A22 A23 A24 1 -0.00138 -0.01767 0.00807 0.05535 -0.03843 A25 A26 A27 A28 A29 1 0.07059 0.00970 0.04730 0.07744 -0.02590 A30 D1 D2 D3 D4 1 -0.05445 0.09002 0.13956 -0.13000 -0.08046 D5 D6 D7 D8 D9 1 0.00863 0.09275 -0.10260 -0.04148 0.04264 D10 D11 D12 D13 D14 1 -0.15271 -0.04930 -0.02545 0.03270 0.04156 D15 D16 D17 D18 D19 1 0.06541 0.12355 -0.12525 -0.10140 -0.04325 D20 D21 D22 D23 D24 1 -0.03601 0.00754 -0.00029 0.04326 -0.03531 D25 D26 D27 D28 D29 1 0.00824 -0.08634 -0.00865 -0.12831 -0.05062 D30 D31 D32 D33 D34 1 0.05784 0.10737 -0.04123 -0.03991 0.17697 D35 D36 D37 D38 D39 1 -0.06805 -0.06673 0.15014 -0.17189 -0.17057 D40 D41 D42 1 0.04630 -0.11287 -0.15484 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.7725 Tangent TS vect // Eig F Eigenval 1 R1 0.03555 0.00812 0.00498 0.01990 2 R2 0.00127 0.00182 -0.02911 0.00944 3 R3 0.00074 -0.00071 0.00553 0.00964 4 R4 -0.03454 -0.00357 -0.00433 -0.03146 5 R5 -0.00051 -0.00099 0.00415 0.02101 6 R6 0.63929 0.70521 0.00301 0.02174 7 R7 -0.00262 0.00089 0.00496 0.02297 8 R8 -0.00222 -0.00026 -0.00057 0.02316 9 R9 -0.03689 0.00770 0.00413 0.02486 10 R10 -0.00220 -0.00136 0.00349 0.02527 11 R11 -0.00263 0.00154 -0.00613 0.02971 12 R12 0.03302 -0.00092 0.00162 0.03107 13 R13 -0.00051 -0.00098 -0.00035 0.03422 14 R14 0.00070 0.00014 0.00165 0.03855 15 R15 0.00131 0.00129 -0.00326 0.06627 16 R16 -0.66485 -0.32150 -0.00704 0.06829 17 A1 0.00273 -0.02319 -0.00116 0.09309 18 A2 -0.00385 -0.03587 -0.00214 0.09826 19 A3 -0.01310 0.00545 -0.00214 0.10212 20 A4 0.00200 0.00746 -0.00002 0.11575 21 A5 -0.00022 -0.01090 0.00185 0.11952 22 A6 -0.00248 -0.00357 0.00254 0.12537 23 A7 -0.08344 -0.03979 -0.00660 0.13154 24 A8 0.00601 0.06833 -0.00001 0.13833 25 A9 0.00472 0.02971 -0.00031 0.15792 26 A10 0.02075 -0.04024 0.00029 0.15820 27 A11 -0.00488 -0.03499 -0.00518 0.18024 28 A12 0.01405 -0.02228 0.00440 0.22813 29 A13 -0.08290 -0.06226 -0.00272 0.34412 30 A14 -0.00432 0.01955 0.00001 0.34449 31 A15 0.02268 0.00680 -0.00019 0.34450 32 A16 0.00367 0.01179 0.00000 0.34450 33 A17 0.00444 -0.00985 0.00014 0.34455 34 A18 0.01436 0.00902 -0.00007 0.34457 35 A19 0.00809 0.01311 0.00009 0.34457 36 A20 -0.00543 -0.00138 -0.00139 0.34532 37 A21 -0.00327 -0.01767 -0.00005 0.34619 38 A22 -0.00422 0.00807 -0.00352 0.34775 39 A23 -0.00008 0.05535 0.00137 0.42473 40 A24 -0.01261 -0.03843 0.00478 0.45862 41 A25 0.07323 0.07059 -0.00070 0.48313 42 A26 -0.01677 0.00970 0.00421 0.48629 43 A27 -0.00039 0.04730 0.000001000.00000 44 A28 0.07131 0.07744 0.000001000.00000 45 A29 0.00140 -0.02590 0.000001000.00000 46 A30 -0.01439 -0.05445 0.000001000.00000 47 D1 0.04872 0.09002 0.000001000.00000 48 D2 0.05382 0.13956 0.000001000.00000 49 D3 -0.01198 -0.13000 0.000001000.00000 50 D4 -0.00688 -0.08046 0.000001000.00000 51 D5 0.07962 0.00863 0.000001000.00000 52 D6 0.06667 0.09275 0.000001000.00000 53 D7 -0.00225 -0.10260 0.000001000.00000 54 D8 0.07473 -0.04148 0.000001000.00000 55 D9 0.06178 0.04264 0.000001000.00000 56 D10 -0.00713 -0.15271 0.000001000.00000 57 D11 -0.00365 -0.04930 0.000001000.00000 58 D12 0.03625 -0.02545 0.000001000.00000 59 D13 0.08486 0.03270 0.000001000.00000 60 D14 -0.09024 0.04156 0.000001000.00000 61 D15 -0.05034 0.06541 0.000001000.00000 62 D16 -0.00173 0.12355 0.000001000.00000 63 D17 -0.04007 -0.12525 0.000001000.00000 64 D18 -0.00017 -0.10140 0.000001000.00000 65 D19 0.04844 -0.04325 0.000001000.00000 66 D20 -0.07934 -0.03601 0.000001000.00000 67 D21 -0.07459 0.00754 0.000001000.00000 68 D22 0.00243 -0.00029 0.000001000.00000 69 D23 0.00718 0.04326 0.000001000.00000 70 D24 -0.06873 -0.03531 0.000001000.00000 71 D25 -0.06398 0.00824 0.000001000.00000 72 D26 0.01149 -0.08634 0.000001000.00000 73 D27 -0.04809 -0.00865 0.000001000.00000 74 D28 0.00656 -0.12831 0.000001000.00000 75 D29 -0.05302 -0.05062 0.000001000.00000 76 D30 0.06512 0.05784 0.000001000.00000 77 D31 0.07022 0.10737 0.000001000.00000 78 D32 0.00047 -0.04123 0.000001000.00000 79 D33 0.04074 -0.03991 0.000001000.00000 80 D34 0.08772 0.17697 0.000001000.00000 81 D35 -0.09072 -0.06805 0.000001000.00000 82 D36 -0.05045 -0.06673 0.000001000.00000 83 D37 -0.00347 0.15014 0.000001000.00000 84 D38 -0.04210 -0.17189 0.000001000.00000 85 D39 -0.00183 -0.17057 0.000001000.00000 86 D40 0.04514 0.04630 0.000001000.00000 87 D41 -0.06673 -0.11287 0.000001000.00000 88 D42 -0.07166 -0.15484 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 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 2.59921 0.00109 0.00000 0.00000 0.00000 2.59921 R2 2.03093 -0.00118 0.00000 0.00000 0.00000 2.03093 R3 2.02863 -0.00141 0.00000 0.00000 0.00000 2.02863 R4 2.62363 0.00130 0.00000 0.00000 0.00000 2.62363 R5 2.03763 -0.00127 0.00000 0.00000 0.00000 2.03763 R6 6.13583 -0.00374 0.00000 0.00000 0.00000 6.13583 R7 2.03331 -0.00128 0.00000 0.00000 0.00000 2.03331 R8 2.02856 -0.00161 0.00000 0.00000 0.00000 2.02856 R9 2.60312 -0.00478 0.00000 0.00000 0.00000 2.60312 R10 2.02962 -0.00152 0.00000 0.00000 0.00000 2.02962 R11 2.03232 -0.00134 0.00000 0.00000 0.00000 2.03232 R12 2.61904 0.00466 0.00000 0.00000 0.00000 2.61904 R13 2.03762 -0.00122 0.00000 0.00000 0.00000 2.03762 R14 2.02688 -0.00154 0.00000 0.00000 0.00000 2.02688 R15 2.03233 -0.00108 0.00000 0.00000 0.00000 2.03233 R16 6.80002 -0.02408 0.00000 0.00000 0.00000 6.80002 A1 2.08928 0.00318 0.00000 0.00000 0.00000 2.08928 A2 2.13456 -0.00383 0.00000 0.00000 0.00000 2.13456 A3 2.02499 0.00099 0.00000 0.00000 0.00000 2.02499 A4 2.19595 0.00015 0.00000 0.00000 0.00000 2.19595 A5 2.03903 -0.00027 0.00000 0.00000 0.00000 2.03903 A6 2.03579 -0.00031 0.00000 0.00000 0.00000 2.03579 A7 0.97386 0.00089 0.00000 0.00000 0.00000 0.97386 A8 2.05255 0.00112 0.00000 0.00000 0.00000 2.05255 A9 2.14130 -0.00290 0.00000 0.00000 0.00000 2.14130 A10 2.38814 0.00074 0.00000 0.00000 0.00000 2.38814 A11 1.69538 -0.00210 0.00000 0.00000 0.00000 1.69538 A12 2.01151 0.00138 0.00000 0.00000 0.00000 2.01151 A13 0.98076 -0.00366 0.00000 0.00000 0.00000 0.98076 A14 1.65030 -0.00280 0.00000 0.00000 0.00000 1.65030 A15 2.40480 0.00255 0.00000 0.00000 0.00000 2.40480 A16 2.12830 -0.00394 0.00000 0.00000 0.00000 2.12830 A17 2.09034 0.00364 0.00000 0.00000 0.00000 2.09034 A18 2.00281 0.00113 0.00000 0.00000 0.00000 2.00281 A19 2.19934 -0.00034 0.00000 0.00000 0.00000 2.19934 A20 2.03913 0.00043 0.00000 0.00000 0.00000 2.03913 A21 2.03234 -0.00057 0.00000 0.00000 0.00000 2.03234 A22 2.15860 -0.00273 0.00000 0.00000 0.00000 2.15860 A23 2.04088 0.00049 0.00000 0.00000 0.00000 2.04088 A24 2.03449 0.00159 0.00000 0.00000 0.00000 2.03449 A25 0.89475 -0.00168 0.00000 0.00000 0.00000 0.89475 A26 2.39105 0.00085 0.00000 0.00000 0.00000 2.39105 A27 1.65999 -0.00203 0.00000 0.00000 0.00000 1.65999 A28 0.89612 0.00345 0.00000 0.00000 0.00000 0.89612 A29 1.69531 -0.00194 0.00000 0.00000 0.00000 1.69531 A30 2.38573 -0.00089 0.00000 0.00000 0.00000 2.38573 D1 -3.07210 -0.00551 0.00000 0.00000 0.00000 -3.07210 D2 0.24457 -0.00244 0.00000 0.00000 0.00000 0.24457 D3 -0.22027 -0.00392 0.00000 0.00000 0.00000 -0.22027 D4 3.09641 -0.00085 0.00000 0.00000 0.00000 3.09641 D5 -1.08860 0.00529 0.00000 0.00000 0.00000 -1.08860 D6 2.92963 0.00480 0.00000 0.00000 0.00000 2.92963 D7 0.22165 0.00549 0.00000 0.00000 0.00000 0.22165 D8 1.87819 0.00223 0.00000 0.00000 0.00000 1.87819 D9 -0.38676 0.00174 0.00000 0.00000 0.00000 -0.38676 D10 -3.09474 0.00243 0.00000 0.00000 0.00000 -3.09474 D11 3.08760 0.00007 0.00000 0.00000 0.00000 3.08760 D12 -0.99941 -0.00134 0.00000 0.00000 0.00000 -0.99941 D13 1.36505 -0.00066 0.00000 0.00000 0.00000 1.36505 D14 -1.53032 0.00230 0.00000 0.00000 0.00000 -1.53032 D15 0.66584 0.00089 0.00000 0.00000 0.00000 0.66584 D16 3.03031 0.00157 0.00000 0.00000 0.00000 3.03031 D17 0.90668 0.00243 0.00000 0.00000 0.00000 0.90668 D18 3.10285 0.00102 0.00000 0.00000 0.00000 3.10285 D19 -0.81587 0.00171 0.00000 0.00000 0.00000 -0.81587 D20 1.03076 -0.00780 0.00000 0.00000 0.00000 1.03076 D21 -1.93562 -0.00441 0.00000 0.00000 0.00000 -1.93562 D22 -0.23025 -0.00401 0.00000 0.00000 0.00000 -0.23025 D23 3.08656 -0.00062 0.00000 0.00000 0.00000 3.08656 D24 -2.98212 -0.00680 0.00000 0.00000 0.00000 -2.98212 D25 0.33469 -0.00342 0.00000 0.00000 0.00000 0.33469 D26 0.21124 0.00601 0.00000 0.00000 0.00000 0.21124 D27 3.00885 0.00419 0.00000 0.00000 0.00000 3.00885 D28 -3.10497 0.00272 0.00000 0.00000 0.00000 -3.10497 D29 -0.30736 0.00090 0.00000 0.00000 0.00000 -0.30736 D30 0.96934 -0.00462 0.00000 0.00000 0.00000 0.96934 D31 -1.99717 -0.00156 0.00000 0.00000 0.00000 -1.99717 D32 3.07025 0.00001 0.00000 0.00000 0.00000 3.07025 D33 0.83638 0.00355 0.00000 0.00000 0.00000 0.83638 D34 -1.64508 0.00522 0.00000 0.00000 0.00000 -1.64508 D35 1.42803 -0.00288 0.00000 0.00000 0.00000 1.42803 D36 -0.80583 0.00067 0.00000 0.00000 0.00000 -0.80583 D37 2.99589 0.00234 0.00000 0.00000 0.00000 2.99589 D38 -0.97843 -0.00249 0.00000 0.00000 0.00000 -0.97843 D39 3.07089 0.00105 0.00000 0.00000 0.00000 3.07089 D40 0.58943 0.00272 0.00000 0.00000 0.00000 0.58943 D41 -1.01060 0.00273 0.00000 0.00000 0.00000 -1.01060 D42 1.95638 -0.00056 0.00000 0.00000 0.00000 1.95638 Item Value Threshold Converged? Maximum Force 0.024077 0.000450 NO RMS Force 0.003814 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 1.422499D-16 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3754 1.3382 1.5074 -DE/DX = 0.0011 ! ! R2 R(1,7) 1.0747 1.086 1.1002 -DE/DX = -0.0012 ! ! R3 R(1,12) 1.0735 1.0878 1.0985 -DE/DX = -0.0014 ! ! R4 R(2,3) 1.3884 1.5074 1.3382 -DE/DX = 0.0013 ! ! R5 R(2,8) 1.0783 1.0917 1.0917 -DE/DX = -0.0013 ! ! R6 R(3,4) 3.2469 1.5551 6.0378 -DE/DX = -0.0037 ! ! R7 R(3,13) 1.076 1.1002 1.086 -DE/DX = -0.0013 ! ! R8 R(3,14) 1.0735 1.0985 1.0878 -DE/DX = -0.0016 ! ! R9 R(4,5) 1.3775 1.5074 1.3382 -DE/DX = -0.0048 ! ! R10 R(4,15) 1.074 1.0985 1.0878 -DE/DX = -0.0015 ! ! R11 R(4,16) 1.0755 1.1002 1.086 -DE/DX = -0.0013 ! ! R12 R(5,6) 1.3859 1.3382 1.5074 -DE/DX = 0.0047 ! ! R13 R(5,9) 1.0783 1.0917 1.0917 -DE/DX = -0.0012 ! ! R14 R(6,10) 1.0726 1.0878 1.0985 -DE/DX = -0.0015 ! ! R15 R(6,11) 1.0755 1.086 1.1002 -DE/DX = -0.0011 ! ! R16 R(1,6) 3.5984 6.0378 1.5551 -DE/DX = -0.0241 ! ! A1 A(2,1,7) 119.7068 122.014 109.9259 -DE/DX = 0.0032 ! ! A2 A(2,1,12) 122.3015 121.7071 109.8477 -DE/DX = -0.0038 ! ! A3 A(7,1,12) 116.0234 116.2784 106.7338 -DE/DX = 0.001 ! ! A4 A(1,2,3) 125.8187 125.208 125.2067 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 116.8276 119.235 115.5568 -DE/DX = -0.0003 ! ! A6 A(3,2,8) 116.6423 115.5537 119.233 -DE/DX = -0.0003 ! ! A7 A(2,3,4) 55.7979 112.6372 28.1228 -DE/DX = 0.0009 ! ! A8 A(2,3,13) 117.6025 109.9277 122.0103 -DE/DX = 0.0011 ! ! A9 A(2,3,14) 122.6877 109.841 121.7047 -DE/DX = -0.0029 ! ! A10 A(4,3,13) 136.8301 108.0707 145.5662 -DE/DX = 0.0007 ! ! A11 A(4,3,14) 97.1382 109.4441 96.0751 -DE/DX = -0.0021 ! ! A12 A(13,3,14) 115.2509 106.7329 116.2845 -DE/DX = 0.0014 ! ! A13 A(3,4,5) 56.1932 112.6282 28.1304 -DE/DX = -0.0037 ! ! A14 A(3,4,15) 94.555 109.4441 96.064 -DE/DX = -0.0028 ! ! A15 A(3,4,16) 137.7849 108.0744 145.5873 -DE/DX = 0.0025 ! ! A16 A(5,4,15) 121.9426 109.8477 121.7071 -DE/DX = -0.0039 ! ! A17 A(5,4,16) 119.7675 109.9259 122.014 -DE/DX = 0.0036 ! ! A18 A(15,4,16) 114.7525 106.7338 116.2784 -DE/DX = 0.0011 ! ! A19 A(4,5,6) 126.0127 125.2067 125.208 -DE/DX = -0.0003 ! ! A20 A(4,5,9) 116.8334 115.5568 119.235 -DE/DX = 0.0004 ! ! A21 A(6,5,9) 116.4445 119.233 115.5537 -DE/DX = -0.0006 ! ! A22 A(5,6,10) 123.6786 121.7047 109.841 -DE/DX = -0.0027 ! ! A23 A(5,6,11) 116.9339 122.0103 109.9277 -DE/DX = 0.0005 ! ! A24 A(10,6,11) 116.5675 116.2845 106.7329 -DE/DX = 0.0016 ! ! A25 A(2,1,6) 51.2654 28.1304 112.6282 -DE/DX = -0.0017 ! ! A26 A(6,1,7) 136.9971 145.5873 108.0744 -DE/DX = 0.0008 ! ! A27 A(6,1,12) 95.1106 96.064 109.4441 -DE/DX = -0.002 ! ! A28 A(1,6,5) 51.344 28.1228 112.6372 -DE/DX = 0.0035 ! ! A29 A(1,6,10) 97.1341 96.0751 109.4441 -DE/DX = -0.0019 ! ! A30 A(1,6,11) 136.692 145.5662 108.0707 -DE/DX = -0.0009 ! ! D1 D(7,1,2,3) -176.0186 179.6155 -120.6199 -DE/DX = -0.0055 ! ! D2 D(7,1,2,8) 14.0131 0.312 60.0697 -DE/DX = -0.0024 ! ! D3 D(12,1,2,3) -12.6206 -0.6449 -3.4616 -DE/DX = -0.0039 ! ! D4 D(12,1,2,8) 177.4111 -179.9484 177.2281 -DE/DX = -0.0009 ! ! D5 D(1,2,3,4) -62.3724 -118.8157 -26.2351 -DE/DX = 0.0053 ! ! D6 D(1,2,3,13) 167.8553 120.6087 -179.6034 -DE/DX = 0.0048 ! ! D7 D(1,2,3,14) 12.6996 3.4543 0.6543 -DE/DX = 0.0055 ! ! D8 D(8,2,3,4) 107.6124 60.5107 153.052 -DE/DX = 0.0022 ! ! D9 D(8,2,3,13) -22.1599 -60.0649 -0.3164 -DE/DX = 0.0017 ! ! D10 D(8,2,3,14) -177.3156 -177.2194 179.9413 -DE/DX = 0.0024 ! ! D11 D(2,3,4,5) 176.9067 179.9858 179.9626 -DE/DX = 0.0001 ! ! D12 D(2,3,4,15) -57.2621 -57.5185 -22.7717 -DE/DX = -0.0013 ! ! D13 D(2,3,4,16) 78.2118 58.3559 137.7689 -DE/DX = -0.0007 ! ! D14 D(13,3,4,5) -87.6812 -58.3788 -137.8003 -DE/DX = 0.0023 ! ! D15 D(13,3,4,15) 38.15 64.1169 19.4653 -DE/DX = 0.0009 ! ! D16 D(13,3,4,16) 173.6239 179.9912 -179.994 -DE/DX = 0.0016 ! ! D17 D(14,3,4,5) 51.9489 57.4924 22.7274 -DE/DX = 0.0024 ! ! D18 D(14,3,4,15) 177.7801 179.9882 179.9931 -DE/DX = 0.001 ! ! D19 D(14,3,4,16) -46.746 -64.1375 -19.4663 -DE/DX = 0.0017 ! ! D20 D(3,4,5,6) 59.0583 118.807 26.209 -DE/DX = -0.0078 ! ! D21 D(3,4,5,9) -110.9026 -60.5034 -153.0945 -DE/DX = -0.0044 ! ! D22 D(15,4,5,6) -13.1921 -3.4616 -0.6449 -DE/DX = -0.004 ! ! D23 D(15,4,5,9) 176.847 177.2281 -179.9484 -DE/DX = -0.0006 ! ! D24 D(16,4,5,6) -170.8629 -120.6199 179.6155 -DE/DX = -0.0068 ! ! D25 D(16,4,5,9) 19.1763 60.0697 0.312 -DE/DX = -0.0034 ! ! D26 D(4,5,6,10) 12.1032 0.6543 3.4543 -DE/DX = 0.006 ! ! D27 D(4,5,6,11) 172.3944 -179.6034 120.6087 -DE/DX = 0.0042 ! ! D28 D(9,5,6,10) -177.9015 179.9413 -177.2194 -DE/DX = 0.0027 ! ! D29 D(9,5,6,11) -17.6103 -0.3164 -60.0649 -DE/DX = 0.0009 ! ! D30 D(6,1,2,3) 55.5391 26.209 118.807 -DE/DX = -0.0046 ! ! D31 D(6,1,2,8) -114.4292 -153.0945 -60.5034 -DE/DX = -0.0016 ! ! D32 D(2,1,6,5) 175.9122 179.9626 179.9858 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 47.9213 22.7274 57.4924 -DE/DX = 0.0036 ! ! D34 D(2,1,6,11) -94.2563 -137.8003 -58.3788 -DE/DX = 0.0052 ! ! D35 D(7,1,6,5) 81.8202 137.7689 58.3559 -DE/DX = -0.0029 ! ! D36 D(7,1,6,10) -46.1707 -19.4663 -64.1375 -DE/DX = 0.0007 ! ! D37 D(7,1,6,11) 171.6517 -179.994 179.9912 -DE/DX = 0.0023 ! ! D38 D(12,1,6,5) -56.0599 -22.7717 -57.5185 -DE/DX = -0.0025 ! ! D39 D(12,1,6,10) 175.9492 179.9931 179.9882 -DE/DX = 0.001 ! ! D40 D(12,1,6,11) 33.7716 19.4653 64.1169 -DE/DX = 0.0027 ! ! D41 D(4,5,6,1) -57.9031 -26.2351 -118.8157 -DE/DX = 0.0027 ! ! D42 D(9,5,6,1) 112.0923 153.052 60.5107 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.761039 0.151503 0.365097 2 6 0 1.152432 -0.407582 -0.734390 3 6 0 0.258169 0.232923 -1.581509 4 6 0 -0.275353 -0.288795 1.578519 5 6 0 -1.140956 0.401374 0.758803 6 6 0 -1.750102 -0.093107 -0.383671 7 1 0 2.488328 -0.415428 0.917063 8 1 0 1.259675 -1.473039 -0.860742 9 1 0 -1.235091 1.461342 0.932732 10 1 0 -1.757042 -1.131547 -0.652048 11 1 0 -2.496986 0.527985 -0.845220 12 1 0 1.745085 1.208084 0.554294 13 1 0 0.014308 -0.254153 -2.509423 14 1 0 0.107060 1.295622 -1.568631 15 1 0 -0.155928 -1.353991 1.510461 16 1 0 0.025388 0.138903 2.518328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375445 0.000000 3 C 2.460594 1.388368 0.000000 4 C 2.411047 2.720704 3.246939 0.000000 5 C 2.939220 2.853710 2.731847 1.377511 0.000000 6 C 3.598416 2.940511 2.360988 2.462391 1.385935 7 H 1.074722 2.124141 3.411280 2.844555 3.723428 8 H 2.095992 1.078269 2.105428 3.115885 3.449547 9 H 3.318838 3.460121 3.171790 2.097884 1.078260 10 H 3.880424 2.999323 2.605139 2.807323 2.172534 11 H 4.442678 3.769061 2.867066 3.387816 2.104219 12 H 1.073505 2.149959 2.779121 2.715116 3.003638 13 H 3.387992 2.114146 1.075981 4.098338 3.527839 14 H 2.789974 2.165563 1.073466 3.544174 2.788220 15 H 2.693164 2.765294 3.500007 1.074029 2.148622 16 H 2.765691 3.485548 4.107516 1.075458 2.127247 6 7 8 9 10 6 C 0.000000 7 H 4.445232 0.000000 8 H 3.345230 2.405975 0.000000 9 H 2.101063 4.169696 4.248646 0.000000 10 H 1.072581 4.582368 3.043148 3.083347 0.000000 11 H 1.075463 5.371129 4.256388 2.371634 1.827260 12 H 3.845675 1.822033 3.070239 3.014765 4.381099 13 H 2.767291 4.229373 2.398911 4.043804 2.712442 14 H 2.604179 3.844061 3.081414 2.843528 3.194706 15 H 2.778300 2.867945 2.764182 3.069929 2.699905 16 H 3.409955 2.989549 3.942072 2.419042 3.852581 11 12 13 14 15 11 H 0.000000 12 H 4.518445 0.000000 13 H 3.112541 3.810524 0.000000 14 H 2.809563 2.682835 1.815349 0.000000 15 H 3.817279 3.330516 4.171102 4.070678 0.000000 16 H 4.222228 2.820981 5.043104 4.248282 1.810361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636361 -0.711786 0.266621 2 6 0 1.299407 0.470831 -0.349600 3 6 0 0.564042 1.502337 0.218552 4 6 0 -0.578108 -1.496797 -0.274706 5 6 0 -1.293901 -0.496406 0.345288 6 6 0 -1.626167 0.730398 -0.207314 7 1 0 2.265193 -1.418105 -0.243979 8 1 0 1.490044 0.539278 -1.408674 9 1 0 -1.481214 -0.614253 1.400594 10 1 0 -1.519379 0.961973 -1.249139 11 1 0 -2.295791 1.353945 0.357852 12 1 0 1.522479 -0.860648 1.323638 13 1 0 0.544090 2.444827 -0.300149 14 1 0 0.354051 1.553789 1.270020 15 1 0 -0.387577 -1.487865 -1.331662 16 1 0 -0.501696 -2.464398 0.188458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5313480 3.3779456 2.2206502 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17739 -11.17715 -11.16550 -11.16470 -11.15651 Alpha occ. eigenvalues -- -11.15533 -1.08038 -1.03921 -0.93120 -0.88770 Alpha occ. eigenvalues -- -0.75063 -0.74920 -0.64613 -0.63862 -0.60616 Alpha occ. eigenvalues -- -0.58816 -0.52911 -0.51825 -0.49621 -0.49446 Alpha occ. eigenvalues -- -0.47233 -0.31477 -0.26967 Alpha virt. eigenvalues -- 0.11343 0.19098 0.28329 0.28807 0.29133 Alpha virt. eigenvalues -- 0.31256 0.32607 0.33550 0.36776 0.37604 Alpha virt. eigenvalues -- 0.38403 0.39179 0.42192 0.53598 0.53951 Alpha virt. eigenvalues -- 0.59598 0.59864 0.86273 0.86968 0.89763 Alpha virt. eigenvalues -- 0.93665 0.98441 1.02277 1.04461 1.05690 Alpha virt. eigenvalues -- 1.06125 1.07266 1.10264 1.14077 1.16322 Alpha virt. eigenvalues -- 1.23050 1.30020 1.30547 1.31600 1.34473 Alpha virt. eigenvalues -- 1.35315 1.36941 1.38954 1.40891 1.42797 Alpha virt. eigenvalues -- 1.45225 1.52904 1.59243 1.60265 1.70590 Alpha virt. eigenvalues -- 1.73911 1.81445 2.02220 2.12701 2.23940 Alpha virt. eigenvalues -- 2.49668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.251557 0.452326 -0.088835 0.072544 -0.019189 -0.006303 2 C 0.452326 5.260871 0.439452 -0.040676 -0.047017 -0.019562 3 C -0.088835 0.439452 5.288092 -0.017388 -0.040704 0.095095 4 C 0.072544 -0.040676 -0.017388 5.279945 0.459844 -0.088825 5 C -0.019189 -0.047017 -0.040704 0.459844 5.256518 0.433178 6 C -0.006303 -0.019562 0.095095 -0.088825 0.433178 5.260765 7 H 0.390425 -0.049196 0.002489 -0.000573 0.000206 -0.000002 8 H -0.044063 0.405524 -0.041685 0.000401 0.000343 0.000154 9 H 0.000274 0.000354 0.000264 -0.042019 0.405978 -0.044269 10 H 0.000116 -0.000920 -0.007111 0.000767 -0.044301 0.393276 11 H 0.000003 0.000206 -0.001058 0.002754 -0.053260 0.391355 12 H 0.393585 -0.047705 0.000535 -0.004307 -0.000788 0.000081 13 H 0.002713 -0.051481 0.392702 0.000100 0.000271 -0.003297 14 H 0.000624 -0.048148 0.396112 0.000414 -0.002337 -0.007625 15 H -0.005470 -0.002347 0.000365 0.396527 -0.050339 0.000315 16 H -0.002238 0.000179 0.000071 0.392433 -0.048086 0.002478 7 8 9 10 11 12 1 C 0.390425 -0.044063 0.000274 0.000116 0.000003 0.393585 2 C -0.049196 0.405524 0.000354 -0.000920 0.000206 -0.047705 3 C 0.002489 -0.041685 0.000264 -0.007111 -0.001058 0.000535 4 C -0.000573 0.000401 -0.042019 0.000767 0.002754 -0.004307 5 C 0.000206 0.000343 0.405978 -0.044301 -0.053260 -0.000788 6 C -0.000002 0.000154 -0.044269 0.393276 0.391355 0.000081 7 H 0.465159 -0.001985 -0.000003 0.000000 0.000000 -0.022803 8 H -0.001985 0.466867 0.000007 0.000257 -0.000002 0.002076 9 H -0.000003 0.000007 0.467738 0.001955 -0.002311 0.000268 10 H 0.000000 0.000257 0.001955 0.454029 -0.022298 0.000004 11 H 0.000000 -0.000002 -0.002311 -0.022298 0.471870 -0.000001 12 H -0.022803 0.002076 0.000268 0.000004 -0.000001 0.458787 13 H -0.000057 -0.002396 -0.000005 -0.000106 -0.000041 -0.000011 14 H 0.000001 0.002056 0.000347 0.000323 -0.000038 0.001381 15 H 0.000007 0.000396 0.002164 0.001323 -0.000002 0.000212 16 H -0.000048 -0.000008 -0.002229 -0.000012 -0.000059 -0.000057 13 14 15 16 1 C 0.002713 0.000624 -0.005470 -0.002238 2 C -0.051481 -0.048148 -0.002347 0.000179 3 C 0.392702 0.396112 0.000365 0.000071 4 C 0.000100 0.000414 0.396527 0.392433 5 C 0.000271 -0.002337 -0.050339 -0.048086 6 C -0.003297 -0.007625 0.000315 0.002478 7 H -0.000057 0.000001 0.000007 -0.000048 8 H -0.002396 0.002056 0.000396 -0.000008 9 H -0.000005 0.000347 0.002164 -0.002229 10 H -0.000106 0.000323 0.001323 -0.000012 11 H -0.000041 -0.000038 -0.000002 -0.000059 12 H -0.000011 0.001381 0.000212 -0.000057 13 H 0.475373 -0.023699 -0.000005 0.000000 14 H -0.023699 0.468184 0.000006 -0.000004 15 H -0.000005 0.000006 0.472538 -0.024436 16 H 0.000000 -0.000004 -0.024436 0.469954 Mulliken atomic charges: 1 1 C -0.398068 2 C -0.251861 3 C -0.418398 4 C -0.411942 5 C -0.250315 6 C -0.406816 7 H 0.216380 8 H 0.212058 9 H 0.211488 10 H 0.222699 11 H 0.212880 12 H 0.218743 13 H 0.209938 14 H 0.212403 15 H 0.208746 16 H 0.212063 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037055 2 C -0.039802 3 C 0.003944 4 C 0.008868 5 C -0.038827 6 C 0.028763 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 618.1095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0500 Y= -0.0692 Z= 0.0079 Tot= 0.0857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8840 YY= -37.5768 ZZ= -36.1958 XY= -3.5780 XZ= -1.2725 YZ= -0.7415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3318 YY= 0.9754 ZZ= 2.3564 XY= -3.5780 XZ= -1.2725 YZ= -0.7415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2286 YYY= -0.7660 ZZZ= 0.0426 XYY= 0.4750 XXY= -0.0933 XXZ= 0.4111 XZZ= 0.0409 YZZ= 0.1130 YYZ= -0.2487 XYZ= -0.0918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.6718 YYYY= -314.0092 ZZZZ= -88.6721 XXXY= -28.8891 XXXZ= -9.6661 YYYX= -6.8523 YYYZ= -4.6614 ZZZX= -1.4982 ZZZY= -1.4247 XXYY= -127.1228 XXZZ= -84.3873 YYZZ= -68.4218 XXYZ= -0.9327 YYXZ= -3.1881 ZZXY= -2.3109 N-N= 2.241821722231D+02 E-N=-9.865136139793D+02 KE= 2.309815169728D+02 MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Sat Mar 19 09:27:28 2011. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1