Entering Link 1 = C:\G03W\l1.exe PID= 3208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 12-Feb-2011 ****************************************** %chk=part_e_qst2_b3lyp_631g_ts.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------ # opt=qst2 freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------ 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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=1,14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,27=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 H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.08682 B2 1.08847 B3 1.33349 B4 1.09187 B5 1.5041 B6 1.09802 B7 1.09972 B8 1.54816 B9 1.09802 B10 1.09972 B11 1.5041 B12 1.09187 B13 1.33349 B14 1.08682 B15 1.08847 A1 116.47722 A2 121.85847 A3 118.9577 A4 125.31156 A5 109.75773 A6 109.7729 A7 112.68342 A8 109.61403 A9 108.19604 A10 112.68342 A11 115.72639 A12 125.31156 A13 121.85847 A14 121.66375 D1 179.72978 D2 0.37524 D3 179.58208 D4 4.15739 D5 121.0396 D6 -118.30269 D7 -57.45922 D8 58.44324 D9 -180. D10 -60.92694 D11 118.30269 D12 -179.58208 D13 0.7021 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 1 B8 4 A7 6 D6 0 H 9 B9 1 A8 4 D7 0 H 1 B10 3 A9 2 D8 0 C 1 B11 10 A10 11 D9 0 H 12 B12 10 A11 11 D10 0 C 12 B13 10 A12 11 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.09972 B2 1.07 B3 1.5041 B4 1.09187 B5 1.33349 B6 1.08847 B7 1.08682 B8 3.59809 B9 1.08847 B10 4.48447 B11 2.54069 B12 1.09187 B13 1.5041 B14 1.09972 B15 1.09802 A1 106.62415 A2 109.75773 A3 115.72639 A4 125.31156 A5 121.66375 A6 121.85847 A7 142.95645 A8 98.224 A9 94.39265 A10 29.80292 A11 144.89398 A12 99.37679 A13 109.7729 A14 109.75773 D1 -118.84079 D2 176.61297 D3 -4.15739 D4 0.7021 D5 -179.58208 D6 144.53444 D7 32.06868 D8 75.72358 D9 -29.51688 D10 0.29618 D11 179.57694 D12 120.72837 D13 3.84616 Iteration 1 RMS(Cart)= 0.14950032 RMS(Int)= 0.66468433 Iteration 2 RMS(Cart)= 0.13979898 RMS(Int)= 0.58825424 Iteration 3 RMS(Cart)= 0.12282654 RMS(Int)= 0.51722386 Iteration 4 RMS(Cart)= 0.09560704 RMS(Int)= 0.45284249 Iteration 5 RMS(Cart)= 0.08223934 RMS(Int)= 0.39351694 Iteration 6 RMS(Cart)= 0.07586930 RMS(Int)= 0.33833293 Iteration 7 RMS(Cart)= 0.07169733 RMS(Int)= 0.28720859 Iteration 8 RMS(Cart)= 0.06796189 RMS(Int)= 0.24071404 Iteration 9 RMS(Cart)= 0.06368235 RMS(Int)= 0.20036051 Iteration 10 RMS(Cart)= 0.05735037 RMS(Int)= 0.16748052 Iteration 11 RMS(Cart)= 0.05159459 RMS(Int)= 0.14270385 Iteration 12 RMS(Cart)= 0.04107474 RMS(Int)= 0.12679706 Iteration 13 RMS(Cart)= 0.02789848 RMS(Int)= 0.11615313 Iteration 14 RMS(Cart)= 0.02754411 RMS(Int)= 0.10854481 Iteration 15 RMS(Cart)= 0.02658549 RMS(Int)= 0.10388753 Iteration 16 RMS(Cart)= 0.02494521 RMS(Int)= 0.10202058 Iteration 17 RMS(Cart)= 0.00709105 RMS(Int)= 0.10195813 Iteration 18 RMS(Cart)= 0.00040747 RMS(Int)= 0.10196067 Iteration 19 RMS(Cart)= 0.00012672 RMS(Int)= 0.10196048 Iteration 20 RMS(Cart)= 0.00004234 RMS(Int)= 0.10196006 Iteration 21 RMS(Cart)= 0.00001516 RMS(Int)= 0.10195981 Iteration 22 RMS(Cart)= 0.00000560 RMS(Int)= 0.10195970 Iteration 23 RMS(Cart)= 0.00000210 RMS(Int)= 0.10195965 Iteration 24 RMS(Cart)= 0.00000079 RMS(Int)= 0.10195963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R2 R(1,3) 1.0792 1.0885 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3801 1.3335 1.5041 estimate D2E/DX2 ! ! R4 R(4,5) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R5 R(4,6) 1.3801 1.5041 1.3335 estimate D2E/DX2 ! ! R6 R(6,7) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R7 R(6,8) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(6,9) 3.811 1.5482 6.0178 estimate D2E/DX2 ! ! R9 R(9,10) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(9,11) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R11 R(9,12) 1.3801 1.5041 1.3335 estimate D2E/DX2 ! ! R12 R(12,13) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R13 R(12,14) 1.3801 1.3335 1.5041 estimate D2E/DX2 ! ! R14 R(14,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R15 R(14,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(1,14) 3.811 6.0178 1.5482 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.8206 116.4772 106.6242 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.2141 121.8585 109.7729 estimate D2E/DX2 ! ! A3 A(3,1,4) 130.5389 121.6637 109.7577 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.1275 118.9577 115.7264 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.6792 125.3116 125.3116 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.1275 115.7264 118.9577 estimate D2E/DX2 ! ! A7 A(4,6,7) 130.539 109.7577 121.6637 estimate D2E/DX2 ! ! A8 A(4,6,8) 112.2141 109.7729 121.8585 estimate D2E/DX2 ! ! A9 A(4,6,9) 55.1526 112.6834 28.1997 estimate D2E/DX2 ! ! A10 A(7,6,8) 112.8206 106.6242 116.4772 estimate D2E/DX2 ! ! A11 A(7,6,9) 100.498 109.614 95.9754 estimate D2E/DX2 ! ! A12 A(8,6,9) 137.5897 108.196 145.4714 estimate D2E/DX2 ! ! A13 A(6,9,10) 100.498 109.614 95.9754 estimate D2E/DX2 ! ! A14 A(6,9,11) 137.5897 108.196 145.4714 estimate D2E/DX2 ! ! A15 A(6,9,12) 55.1526 112.6834 28.1997 estimate D2E/DX2 ! ! A16 A(10,9,11) 112.8206 106.6242 116.4772 estimate D2E/DX2 ! ! A17 A(10,9,12) 130.539 109.7577 121.6637 estimate D2E/DX2 ! ! A18 A(11,9,12) 112.2141 109.7729 121.8585 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.1275 115.7264 118.9577 estimate D2E/DX2 ! ! A20 A(9,12,14) 121.6792 125.3116 125.3116 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.1275 118.9577 115.7264 estimate D2E/DX2 ! ! A22 A(12,14,15) 112.2141 121.8585 109.7729 estimate D2E/DX2 ! ! A23 A(12,14,16) 130.5389 121.6637 109.7577 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.8206 116.4772 106.6242 estimate D2E/DX2 ! ! A25 A(2,1,14) 137.5897 145.4714 108.196 estimate D2E/DX2 ! ! A26 A(3,1,14) 100.4979 95.9754 109.614 estimate D2E/DX2 ! ! A27 A(4,1,14) 55.1526 28.1997 112.6834 estimate D2E/DX2 ! ! A28 A(1,14,12) 55.1526 28.1997 112.6834 estimate D2E/DX2 ! ! A29 A(1,14,15) 137.5897 145.4714 108.196 estimate D2E/DX2 ! ! A30 A(1,14,16) 100.4979 95.9754 109.614 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 26.9009 0.3752 59.7308 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -156.076 179.5821 -121.0396 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -178.8706 -179.9089 176.613 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -1.8475 -0.7021 -4.1574 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 1.8475 4.1574 0.7021 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 156.076 121.0396 -179.5821 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -70.4945 -118.3027 -26.2481 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 178.8706 -176.613 179.9089 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -26.9009 -59.7308 -0.3752 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 106.5286 60.9269 152.9587 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -47.4328 -57.4592 -22.8214 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 94.5399 58.4432 137.7401 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 180.0 -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -38.0273 -64.0975 -19.4385 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 47.4328 57.4592 22.8214 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 38.0273 64.0975 19.4385 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -94.5399 -58.4432 -137.7401 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -106.5286 -60.9269 -152.9587 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 70.4945 118.3027 26.2481 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -178.8706 176.613 -179.9089 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -1.8475 -4.1574 -0.7021 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 26.9009 59.7308 0.3752 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -156.076 -121.0396 179.5821 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 156.076 -179.5821 121.0396 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.8475 0.7021 4.1574 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -26.9009 -0.3752 -59.7308 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 178.8706 179.9089 -176.613 estimate D2E/DX2 ! ! D30 D(14,1,4,5) -106.5286 -152.9587 -60.9269 estimate D2E/DX2 ! ! D31 D(14,1,4,6) 70.4945 26.2481 118.3027 estimate D2E/DX2 ! ! D32 D(2,1,14,12) 94.5398 137.7401 58.4432 estimate D2E/DX2 ! ! D33 D(2,1,14,15) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D34 D(2,1,14,16) -38.0273 -19.4385 -64.0975 estimate D2E/DX2 ! ! D35 D(3,1,14,12) -47.4329 -22.8214 -57.4592 estimate D2E/DX2 ! ! D36 D(3,1,14,15) 38.0273 19.4385 64.0975 estimate D2E/DX2 ! ! D37 D(3,1,14,16) 180.0 -180.0 180.0 estimate D2E/DX2 ! ! D38 D(4,1,14,12) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D39 D(4,1,14,15) -94.5398 -137.7401 -58.4432 estimate D2E/DX2 ! ! D40 D(4,1,14,16) 47.4329 22.8214 57.4592 estimate D2E/DX2 ! ! D41 D(9,12,14,1) -70.4945 -26.2481 -118.3027 estimate D2E/DX2 ! ! D42 D(13,12,14,1) 106.5286 152.9587 60.9269 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522249 0.338205 -0.924078 2 1 0 -0.600281 0.516267 0.151767 3 1 0 0.460888 0.553473 -1.313758 4 6 0 -1.501265 -0.519300 -1.383397 5 1 0 -2.449991 -0.579231 -0.846276 6 6 0 -1.334960 -1.257450 -2.537623 7 1 0 -0.484648 -1.325229 -3.221405 8 1 0 -1.960372 -2.154100 -2.548537 9 6 0 -1.832686 2.519089 -2.420742 10 1 0 -2.682998 2.586867 -1.736959 11 1 0 -1.207275 3.415738 -2.409827 12 6 0 -1.666381 1.780938 -3.574967 13 1 0 -0.717656 1.840869 -4.112088 14 6 0 -2.645397 0.923433 -4.034286 15 1 0 -2.567365 0.745371 -5.110132 16 1 0 -3.641295 0.705371 -3.639548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093270 0.000000 3 H 1.079236 1.809759 0.000000 4 C 1.380131 2.059345 2.237350 0.000000 5 H 2.136335 2.370155 3.158286 1.091866 0.000000 6 C 2.410423 3.304338 2.828844 1.380131 2.136335 7 H 2.836571 3.844837 2.839485 2.249734 3.171801 8 H 3.304337 4.033900 3.836421 2.059344 2.370154 9 C 2.951864 3.485387 3.217070 3.227651 3.529814 10 H 3.222746 3.491759 3.767998 3.342121 3.297239 11 H 3.485387 3.916266 3.489512 4.077317 4.466409 12 C 3.227651 4.077317 3.338415 3.181406 3.691910 13 H 3.529814 4.466409 3.298030 3.691910 4.418528 14 C 3.810990 4.676679 4.145738 3.227651 3.529814 15 H 4.676679 5.622232 4.860000 4.077317 4.466409 16 H 4.151751 4.863908 4.718080 3.342120 3.297238 6 7 8 9 10 6 C 0.000000 7 H 1.093244 0.000000 8 H 1.093270 1.821411 0.000000 9 C 3.810989 4.151752 4.676679 0.000000 10 H 4.151752 4.726607 4.863909 1.093244 0.000000 11 H 4.676679 4.863909 5.622231 1.093270 1.821411 12 C 3.227651 3.342121 4.077317 1.380131 2.249734 13 H 3.529814 3.297239 4.466409 2.136335 3.171801 14 C 2.951864 3.222746 3.485387 2.410423 2.836571 15 H 3.485387 3.491759 3.916266 3.304338 3.844837 16 H 3.222746 3.776585 3.491759 2.836569 2.842218 11 12 13 14 15 11 H 0.000000 12 C 2.059344 0.000000 13 H 2.370154 1.091866 0.000000 14 C 3.304337 1.380131 2.136335 0.000000 15 H 4.033900 2.059345 2.370155 1.093270 0.000000 16 H 3.844835 2.249733 3.171800 1.093244 1.821412 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 -1.457004 -1.205214 -0.236054 2 1 0 -1.931206 -2.017267 0.321566 3 1 0 -1.367742 -1.417786 -1.290376 4 6 0 -1.530518 -0.000357 0.433031 5 1 0 -1.600431 -0.000932 1.522656 6 6 0 -1.457113 1.205209 -0.234788 7 1 0 -1.366712 1.421673 -1.302568 8 1 0 -1.931388 2.016633 0.323686 9 6 0 1.457163 -1.205329 0.234193 10 1 0 1.366763 -1.421793 1.301973 11 1 0 1.931438 -2.016753 -0.324281 12 6 0 1.530568 0.000237 -0.433626 13 1 0 1.600481 0.000812 -1.523251 14 6 0 1.457054 1.205094 0.235459 15 1 0 1.931256 2.017147 -0.322161 16 1 0 1.366634 1.420425 1.303466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4597950 2.4661426 1.8041661 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4455801097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 20573972. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 7 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.489111787 A.U. after 16 cycles Convg = 0.3732D-08 -V/T = 2.0106 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18624 -10.18609 -10.18517 -10.18505 -10.18499 Alpha occ. eigenvalues -- -10.18377 -0.78668 -0.77554 -0.66539 -0.65558 Alpha occ. eigenvalues -- -0.54845 -0.54556 -0.45942 -0.45686 -0.43680 Alpha occ. eigenvalues -- -0.43196 -0.37020 -0.36166 -0.35149 -0.34662 Alpha occ. eigenvalues -- -0.31224 -0.25604 -0.17079 Alpha virt. eigenvalues -- -0.06771 0.03933 0.06730 0.11376 0.11537 Alpha virt. eigenvalues -- 0.13934 0.14094 0.14982 0.16184 0.19247 Alpha virt. eigenvalues -- 0.19647 0.20841 0.22914 0.30119 0.30443 Alpha virt. eigenvalues -- 0.37238 0.38805 0.48191 0.50971 0.51050 Alpha virt. eigenvalues -- 0.51944 0.55593 0.56269 0.56780 0.63155 Alpha virt. eigenvalues -- 0.63585 0.64633 0.65706 0.69984 0.72172 Alpha virt. eigenvalues -- 0.76082 0.77895 0.83079 0.83336 0.86420 Alpha virt. eigenvalues -- 0.86816 0.87291 0.89592 0.92199 0.93592 Alpha virt. eigenvalues -- 0.94042 0.94384 0.96332 1.00808 1.04500 Alpha virt. eigenvalues -- 1.05945 1.10264 1.15455 1.20263 1.27014 Alpha virt. eigenvalues -- 1.30326 1.39466 1.40023 1.54860 1.55965 Alpha virt. eigenvalues -- 1.70429 1.71052 1.76347 1.76690 1.89896 Alpha virt. eigenvalues -- 1.90870 1.91718 1.91772 1.99734 2.01410 Alpha virt. eigenvalues -- 2.10936 2.13675 2.16634 2.18565 2.28866 Alpha virt. eigenvalues -- 2.32491 2.38413 2.39949 2.44925 2.49609 Alpha virt. eigenvalues -- 2.51416 2.53845 2.77134 2.78884 2.92599 Alpha virt. eigenvalues -- 2.93105 4.06442 4.12657 4.24634 4.31986 Alpha virt. eigenvalues -- 4.37292 4.41524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092933 0.354389 0.375838 0.563651 -0.046512 -0.066856 2 H 0.354389 0.592749 -0.046670 -0.029691 -0.007332 0.006361 3 H 0.375838 -0.046670 0.554604 -0.031694 0.004469 -0.007730 4 C 0.563651 -0.029691 -0.031694 4.687339 0.372493 0.562822 5 H -0.046512 -0.007332 0.004469 0.372493 0.590529 -0.046718 6 C -0.066856 0.006361 -0.007730 0.562822 -0.046718 5.096136 7 H -0.007590 0.000092 0.002674 -0.031355 0.004356 0.374189 8 H 0.006339 -0.000429 0.000093 -0.029954 -0.007265 0.354008 9 C 0.058367 0.000493 -0.001228 -0.003148 0.000071 -0.003947 10 H -0.001295 0.000010 0.000048 0.000067 0.000256 0.000123 11 H 0.000482 -0.000032 0.000012 0.000086 -0.000002 0.000007 12 C -0.003148 0.000087 0.000083 -0.010789 -0.000121 -0.003135 13 H 0.000067 -0.000002 0.000253 -0.000119 0.000015 0.000071 14 C -0.003946 0.000006 0.000122 -0.003132 0.000075 0.058355 15 H 0.000007 0.000000 -0.000001 0.000087 -0.000002 0.000486 16 H 0.000124 -0.000001 0.000004 0.000066 0.000256 -0.001297 7 8 9 10 11 12 1 C -0.007590 0.006339 0.058367 -0.001295 0.000482 -0.003148 2 H 0.000092 -0.000429 0.000493 0.000010 -0.000032 0.000087 3 H 0.002674 0.000093 -0.001228 0.000048 0.000012 0.000083 4 C -0.031355 -0.029954 -0.003148 0.000067 0.000086 -0.010789 5 H 0.004356 -0.007265 0.000071 0.000256 -0.000002 -0.000121 6 C 0.374189 0.354008 -0.003947 0.000123 0.000007 -0.003135 7 H 0.556760 -0.046024 0.000124 0.000004 -0.000001 0.000067 8 H -0.046024 0.592315 0.000007 -0.000001 0.000000 0.000087 9 C 0.000124 0.000007 5.095604 0.374248 0.353999 0.562719 10 H 0.000004 -0.000001 0.374248 0.556568 -0.046004 -0.031376 11 H -0.000001 0.000000 0.353999 -0.046004 0.592377 -0.030004 12 C 0.000067 0.000087 0.562719 -0.031376 -0.030004 4.688180 13 H 0.000256 -0.000002 -0.046556 0.004353 -0.007254 0.372501 14 C -0.001300 0.000486 -0.066714 -0.007552 0.006333 0.562775 15 H 0.000011 -0.000032 0.006334 0.000092 -0.000430 -0.029992 16 H 0.000048 0.000011 -0.007554 0.002663 0.000092 -0.031382 13 14 15 16 1 C 0.000067 -0.003946 0.000007 0.000124 2 H -0.000002 0.000006 0.000000 -0.000001 3 H 0.000253 0.000122 -0.000001 0.000004 4 C -0.000119 -0.003132 0.000087 0.000066 5 H 0.000015 0.000075 -0.000002 0.000256 6 C 0.000071 0.058355 0.000486 -0.001297 7 H 0.000256 -0.001300 0.000011 0.000048 8 H -0.000002 0.000486 -0.000032 0.000011 9 C -0.046556 -0.066714 0.006334 -0.007554 10 H 0.004353 -0.007552 0.000092 0.002663 11 H -0.007254 0.006333 -0.000430 0.000092 12 C 0.372501 0.562775 -0.029992 -0.031382 13 H 0.590177 -0.046540 -0.007256 0.004354 14 C -0.046540 5.095464 0.353999 0.374244 15 H -0.007256 0.353999 0.592379 -0.046009 16 H 0.004354 0.374244 -0.046009 0.556610 Mulliken atomic charges: 1 1 C -0.322851 2 H 0.129968 3 H 0.149124 4 C -0.046728 5 H 0.135433 6 C -0.322874 7 H 0.147691 8 H 0.130363 9 C -0.322820 10 H 0.147796 11 H 0.130340 12 C -0.046551 13 H 0.135683 14 C -0.322674 15 H 0.130329 16 H 0.147773 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043759 2 H 0.000000 3 H 0.000000 4 C 0.088705 5 H 0.000000 6 C -0.044820 7 H 0.000000 8 H 0.000000 9 C -0.044684 10 H 0.000000 11 H 0.000000 12 C 0.089132 13 H 0.000000 14 C -0.044573 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 729.7529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0008 Z= -0.0046 Tot= 0.0047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0532 YY= -37.7494 ZZ= -34.5066 XY= 0.0010 XZ= -0.9165 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9501 YY= -0.6463 ZZ= 2.5965 XY= 0.0010 XZ= -0.9165 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0568 YYY= -0.0425 ZZZ= -0.0137 XYY= -0.0103 XXY= -0.0168 XXZ= -0.0349 XZZ= -0.0029 YZZ= 0.0025 YYZ= -0.0151 XYZ= -0.0095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -607.9472 YYYY= -333.2385 ZZZZ= -96.8405 XXXY= 0.0742 XXXZ= -9.7463 YYYX= 0.0553 YYYZ= 0.0554 ZZZX= -0.3879 ZZZY= -0.0035 XXYY= -135.8481 XXZZ= -106.4794 YYZZ= -67.3719 XXYZ= 0.0463 YYXZ= -0.0003 ZZXY= 0.0026 N-N= 2.114455801097D+02 E-N=-9.647995423400D+02 KE= 2.320365558209D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015142001 0.014897760 0.031590915 2 1 0.000066478 0.014798159 -0.003051690 3 1 0.000159575 -0.007451627 -0.011637922 4 6 0.027333712 0.005659695 -0.019256317 5 1 0.006126609 -0.006440712 0.003190405 6 6 -0.025382502 -0.019756916 -0.008819692 7 1 0.001123853 0.009680182 0.011302747 8 1 -0.004976396 0.004469438 -0.013621093 9 6 0.025435569 0.019784443 0.008865272 10 1 -0.001118955 -0.009689411 -0.011321074 11 1 0.004981046 -0.004466493 0.013613379 12 6 -0.027562324 -0.005626660 0.019420122 13 1 -0.006126767 0.006383492 -0.003227971 14 6 0.006811691 -0.016731438 -0.028091545 15 1 -0.000299673 -0.014846228 0.003126942 16 1 0.008570085 0.009336317 0.007917522 ------------------------------------------------------------------- Cartesian Forces: Max 0.031590915 RMS 0.013745967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025565315 RMS 0.008895992 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 --- 0.01881 0.00989 0.01051 0.00487 0.02062 Eigenvalues --- 0.02064 0.02150 0.02172 0.02353 0.02354 Eigenvalues --- 0.02912 0.03327 0.03354 0.03472 0.06827 Eigenvalues --- 0.06998 0.10198 0.10303 0.10604 0.10793 Eigenvalues --- 0.11308 0.12123 0.13361 0.13522 0.15970 Eigenvalues --- 0.15977 0.16728 0.21570 0.34437 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.34598 0.36087 0.43885 0.46075 Eigenvalues --- 0.49078 0.490781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00176 -0.00253 0.03739 0.00000 -0.03739 R6 R7 R8 R9 R10 1 -0.00131 -0.00176 0.64208 -0.00131 -0.00176 R11 R12 R13 R14 R15 1 -0.03739 0.00000 0.03739 0.00176 0.00131 R16 A1 A2 A3 A4 1 -0.64208 -0.00869 -0.01243 -0.00428 -0.00251 A5 A6 A7 A8 A9 1 0.00000 0.00251 0.00428 0.01243 -0.08525 A10 A11 A12 A13 A14 1 0.00869 0.00211 0.01825 0.00211 0.01825 A15 A16 A17 A18 A19 1 -0.08525 0.00869 0.00428 0.01243 0.00251 A20 A21 A22 A23 A24 1 0.00000 -0.00251 -0.01243 -0.00428 -0.00869 A25 A26 A27 A28 A29 1 -0.01825 -0.00211 0.08525 0.08525 -0.01825 A30 D1 D2 D3 D4 1 -0.00211 0.06062 0.06069 -0.01214 -0.01206 D5 D6 D7 D8 D9 1 -0.01206 0.06069 0.08414 -0.01214 0.06062 D10 D11 D12 D13 D14 1 0.08407 0.03690 0.09182 0.00000 0.00000 D15 D16 D17 D18 D19 1 0.05492 -0.03690 -0.05492 0.00000 -0.09182 D20 D21 D22 D23 D24 1 -0.08407 -0.08414 0.01214 0.01206 -0.06062 D25 D26 D27 D28 D29 1 -0.06069 -0.06069 0.01206 -0.06062 0.01214 D30 D31 D32 D33 D34 1 0.08407 0.08414 -0.09182 0.00000 -0.05492 D35 D36 D37 D38 D39 1 -0.03690 0.05492 0.00000 0.00000 0.09182 D40 D41 D42 1 0.03690 -0.08414 -0.08407 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00176 0.00176 0.00000 0.01881 2 R2 -0.00253 -0.00253 -0.01058 0.00989 3 R3 0.03739 0.03739 -0.00001 0.01051 4 R4 0.00000 0.00000 0.00001 0.00487 5 R5 -0.03739 -0.03739 0.00000 0.02062 6 R6 -0.00131 -0.00131 -0.00903 0.02064 7 R7 -0.00176 -0.00176 -0.00001 0.02150 8 R8 0.64208 0.64208 0.00000 0.02172 9 R9 -0.00131 -0.00131 -0.00473 0.02353 10 R10 -0.00176 -0.00176 0.00000 0.02354 11 R11 -0.03739 -0.03739 -0.00857 0.02912 12 R12 0.00000 0.00000 0.00002 0.03327 13 R13 0.03739 0.03739 -0.00002 0.03354 14 R14 0.00176 0.00176 0.00001 0.03472 15 R15 0.00131 0.00131 -0.00001 0.06827 16 R16 -0.64208 -0.64208 -0.01098 0.06998 17 A1 -0.00869 -0.00869 -0.00002 0.10198 18 A2 -0.01243 -0.01243 -0.00006 0.10303 19 A3 -0.00428 -0.00428 -0.00415 0.10604 20 A4 -0.00251 -0.00251 -0.00007 0.10793 21 A5 0.00000 0.00000 -0.00002 0.11308 22 A6 0.00251 0.00251 -0.00003 0.12123 23 A7 0.00428 0.00428 -0.01780 0.13361 24 A8 0.01243 0.01243 -0.00001 0.13522 25 A9 -0.08525 -0.08525 0.00004 0.15970 26 A10 0.00869 0.00869 0.00003 0.15977 27 A11 0.00211 0.00211 -0.00006 0.16728 28 A12 0.01825 0.01825 0.02600 0.21570 29 A13 0.00211 0.00211 -0.00018 0.34437 30 A14 0.01825 0.01825 -0.00038 0.34437 31 A15 -0.08525 -0.08525 -0.00053 0.34437 32 A16 0.00869 0.00869 -0.00008 0.34437 33 A17 0.00428 0.00428 -0.00195 0.34440 34 A18 0.01243 0.01243 -0.00046 0.34440 35 A19 0.00251 0.00251 -0.00554 0.34440 36 A20 0.00000 0.00000 -0.00235 0.34598 37 A21 -0.00251 -0.00251 -0.00049 0.34598 38 A22 -0.01243 -0.01243 0.00143 0.36087 39 A23 -0.00428 -0.00428 0.01668 0.43885 40 A24 -0.00869 -0.00869 0.00001 0.46075 41 A25 -0.01825 -0.01825 0.00003 0.49078 42 A26 -0.00211 -0.00211 -0.00001 0.49078 43 A27 0.08525 0.08525 0.000001000.00000 44 A28 0.08525 0.08525 0.000001000.00000 45 A29 -0.01825 -0.01825 0.000001000.00000 46 A30 -0.00211 -0.00211 0.000001000.00000 47 D1 0.06062 0.06062 0.000001000.00000 48 D2 0.06069 0.06069 0.000001000.00000 49 D3 -0.01214 -0.01214 0.000001000.00000 50 D4 -0.01206 -0.01206 0.000001000.00000 51 D5 -0.01206 -0.01206 0.000001000.00000 52 D6 0.06069 0.06069 0.000001000.00000 53 D7 0.08414 0.08414 0.000001000.00000 54 D8 -0.01214 -0.01214 0.000001000.00000 55 D9 0.06062 0.06062 0.000001000.00000 56 D10 0.08407 0.08407 0.000001000.00000 57 D11 0.03690 0.03690 0.000001000.00000 58 D12 0.09182 0.09182 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05492 0.05492 0.000001000.00000 62 D16 -0.03690 -0.03690 0.000001000.00000 63 D17 -0.05492 -0.05492 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.09182 -0.09182 0.000001000.00000 66 D20 -0.08407 -0.08407 0.000001000.00000 67 D21 -0.08414 -0.08414 0.000001000.00000 68 D22 0.01214 0.01214 0.000001000.00000 69 D23 0.01206 0.01206 0.000001000.00000 70 D24 -0.06062 -0.06062 0.000001000.00000 71 D25 -0.06069 -0.06069 0.000001000.00000 72 D26 -0.06069 -0.06069 0.000001000.00000 73 D27 0.01206 0.01206 0.000001000.00000 74 D28 -0.06062 -0.06062 0.000001000.00000 75 D29 0.01214 0.01214 0.000001000.00000 76 D30 0.08407 0.08407 0.000001000.00000 77 D31 0.08414 0.08414 0.000001000.00000 78 D32 -0.09182 -0.09182 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05492 -0.05492 0.000001000.00000 81 D35 -0.03690 -0.03690 0.000001000.00000 82 D36 0.05492 0.05492 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.09182 0.09182 0.000001000.00000 86 D40 0.03690 0.03690 0.000001000.00000 87 D41 -0.08414 -0.08414 0.000001000.00000 88 D42 -0.08407 -0.08407 0.000001000.00000 RFO step: Lambda0=1.881394030D-02 Lambda=-1.60372502D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.04042888 RMS(Int)= 0.00029301 Iteration 2 RMS(Cart)= 0.00055959 RMS(Int)= 0.00011707 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06598 -0.00060 0.00000 -0.00053 -0.00053 2.06545 R2 2.03946 0.00286 0.00000 0.00077 0.00077 2.04023 R3 2.60807 0.01591 0.00000 -0.01117 -0.01104 2.59703 R4 2.06333 -0.00340 0.00000 -0.00001 -0.00001 2.06331 R5 2.60807 0.01584 0.00000 0.01126 0.01139 2.61946 R6 2.06593 -0.00680 0.00000 0.00036 0.00036 2.06630 R7 2.06598 -0.00068 0.00000 0.00053 0.00053 2.06651 R8 7.20173 -0.01307 0.00000 -0.19342 -0.19350 7.00822 R9 2.06593 -0.00681 0.00000 0.00036 0.00036 2.06630 R10 2.06598 -0.00068 0.00000 0.00053 0.00053 2.06651 R11 2.60807 0.01586 0.00000 0.01126 0.01139 2.61946 R12 2.06333 -0.00338 0.00000 -0.00001 -0.00001 2.06331 R13 2.60807 0.01584 0.00000 -0.01117 -0.01104 2.59703 R14 2.06598 -0.00068 0.00000 -0.00053 -0.00053 2.06545 R15 2.06593 -0.00681 0.00000 -0.00042 -0.00042 2.06551 R16 7.20173 -0.01309 0.00000 0.19182 0.19171 7.39344 A1 1.96909 0.00347 0.00000 0.00265 0.00262 1.97171 A2 1.95851 0.01276 0.00000 0.00389 0.00390 1.96241 A3 2.27833 -0.01316 0.00000 0.00113 0.00089 2.27923 A4 2.07917 -0.01274 0.00000 0.00067 0.00062 2.07978 A5 2.12370 0.02550 0.00000 0.00016 0.00027 2.12397 A6 2.07917 -0.01287 0.00000 -0.00083 -0.00089 2.07828 A7 2.27834 -0.01318 0.00000 -0.00144 -0.00168 2.27666 A8 1.95851 0.01289 0.00000 -0.00356 -0.00355 1.95496 A9 0.96259 -0.01081 0.00000 0.02551 0.02581 0.98840 A10 1.96909 0.00333 0.00000 -0.00257 -0.00260 1.96649 A11 1.75402 -0.00426 0.00000 -0.00070 -0.00064 1.75338 A12 2.40139 0.00139 0.00000 -0.00552 -0.00577 2.39562 A13 1.75402 -0.00427 0.00000 -0.00070 -0.00064 1.75338 A14 2.40139 0.00137 0.00000 -0.00552 -0.00577 2.39562 A15 0.96259 -0.01077 0.00000 0.02551 0.02581 0.98840 A16 1.96909 0.00335 0.00000 -0.00257 -0.00260 1.96649 A17 2.27834 -0.01320 0.00000 -0.00144 -0.00168 2.27666 A18 1.95851 0.01287 0.00000 -0.00356 -0.00355 1.95496 A19 2.07917 -0.01284 0.00000 -0.00083 -0.00089 2.07828 A20 2.12370 0.02557 0.00000 0.00016 0.00027 2.12397 A21 2.07917 -0.01284 0.00000 0.00067 0.00062 2.07978 A22 1.95851 0.01290 0.00000 0.00389 0.00390 1.96241 A23 2.27833 -0.01320 0.00000 0.00113 0.00089 2.27923 A24 1.96909 0.00334 0.00000 0.00265 0.00262 1.97171 A25 2.40139 0.00127 0.00000 0.00543 0.00520 2.40659 A26 1.75402 -0.00430 0.00000 0.00057 0.00062 1.75464 A27 0.96259 -0.01076 0.00000 -0.02564 -0.02535 0.93725 A28 0.96259 -0.01082 0.00000 -0.02564 -0.02535 0.93725 A29 2.40139 0.00137 0.00000 0.00543 0.00520 2.40659 A30 1.75402 -0.00425 0.00000 0.00057 0.00062 1.75464 D1 0.46951 -0.00786 0.00000 -0.01839 -0.01831 0.45120 D2 -2.72404 -0.01074 0.00000 -0.01852 -0.01838 -2.74242 D3 -3.12188 0.00280 0.00000 0.00361 0.00354 -3.11835 D4 -0.03224 -0.00008 0.00000 0.00347 0.00347 -0.02877 D5 0.03224 0.00013 0.00000 0.00376 0.00376 0.03600 D6 2.72404 0.01068 0.00000 -0.01789 -0.01804 2.70600 D7 -1.23036 0.00605 0.00000 -0.02507 -0.02513 -1.25549 D8 3.12188 -0.00275 0.00000 0.00368 0.00373 3.12562 D9 -0.46951 0.00781 0.00000 -0.01798 -0.01806 -0.48757 D10 1.85927 0.00318 0.00000 -0.02516 -0.02515 1.83413 D11 -0.82786 -0.00937 0.00000 -0.01119 -0.01106 -0.83892 D12 1.65003 -0.00808 0.00000 -0.02778 -0.02775 1.62229 D13 3.14159 0.00002 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.66370 0.00128 0.00000 -0.01659 -0.01668 -0.68038 D16 0.82786 0.00939 0.00000 0.01119 0.01107 0.83892 D17 0.66370 -0.00130 0.00000 0.01659 0.01668 0.68038 D18 3.14159 -0.00001 0.00000 0.00000 0.00000 -3.14159 D19 -1.65003 0.00809 0.00000 0.02778 0.02775 -1.62228 D20 -1.85927 -0.00314 0.00000 0.02516 0.02515 -1.83413 D21 1.23036 -0.00601 0.00000 0.02507 0.02513 1.25549 D22 -3.12188 0.00274 0.00000 -0.00368 -0.00373 -3.12562 D23 -0.03224 -0.00013 0.00000 -0.00376 -0.00376 -0.03600 D24 0.46951 -0.00779 0.00000 0.01798 0.01806 0.48757 D25 -2.72404 -0.01066 0.00000 0.01789 0.01804 -2.70600 D26 2.72404 0.01068 0.00000 0.01852 0.01838 2.74242 D27 0.03224 0.00012 0.00000 -0.00347 -0.00347 0.02877 D28 -0.46951 0.00781 0.00000 0.01839 0.01831 -0.45120 D29 3.12188 -0.00275 0.00000 -0.00361 -0.00353 3.11835 D30 -1.85927 -0.00315 0.00000 -0.02528 -0.02530 -1.88458 D31 1.23036 -0.00603 0.00000 -0.02541 -0.02537 1.20499 D32 1.65003 -0.00805 0.00000 0.02731 0.02734 1.67737 D33 3.14159 0.00003 0.00000 0.00000 0.00000 -3.14159 D34 -0.66370 0.00134 0.00000 0.01636 0.01626 -0.64744 D35 -0.82786 -0.00938 0.00000 0.01095 0.01108 -0.81678 D36 0.66370 -0.00129 0.00000 -0.01636 -0.01626 0.64744 D37 3.14159 0.00001 0.00000 0.00000 0.00000 -3.14159 D38 3.14159 -0.00005 0.00000 0.00000 0.00000 3.14159 D39 -1.65003 0.00804 0.00000 -0.02731 -0.02734 -1.67737 D40 0.82786 0.00934 0.00000 -0.01095 -0.01108 0.81678 D41 -1.23036 0.00602 0.00000 0.02541 0.02537 -1.20499 D42 1.85927 0.00315 0.00000 0.02528 0.02530 1.88458 Item Value Threshold Converged? Maximum Force 0.025565 0.000450 NO RMS Force 0.008896 0.000300 NO Maximum Displacement 0.102886 0.001800 NO RMS Displacement 0.040428 0.001200 NO Predicted change in Energy= 7.534862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497857 0.330503 -0.880036 2 1 0 -0.577382 0.497470 0.197192 3 1 0 0.487184 0.542701 -1.267712 4 6 0 -1.488226 -0.494004 -1.357565 5 1 0 -2.436616 -0.553133 -0.819778 6 6 0 -1.337203 -1.206092 -2.537205 7 1 0 -0.487938 -1.270804 -3.222892 8 1 0 -1.965929 -2.100553 -2.559349 9 6 0 -1.830513 2.467710 -2.421127 10 1 0 -2.679777 2.532422 -1.735440 11 1 0 -1.201786 3.362170 -2.398983 12 6 0 -1.679489 1.755621 -3.600767 13 1 0 -0.731100 1.814750 -4.138555 14 6 0 -2.669858 0.931115 -4.078297 15 1 0 -2.590334 0.764147 -5.155525 16 1 0 -3.667107 0.716288 -3.685817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092989 0.000000 3 H 1.079642 1.811434 0.000000 4 C 1.374291 2.056679 2.232729 0.000000 5 H 2.131485 2.365321 3.154379 1.091858 0.000000 6 C 2.410774 3.310042 2.828123 1.386156 2.141173 7 H 2.837826 3.851204 2.839436 2.254648 3.176060 8 H 3.299296 4.034391 3.830520 2.062398 2.375324 9 C 2.952725 3.508244 3.226104 3.165449 3.472344 10 H 3.215733 3.506588 3.769271 3.274421 3.227726 11 H 3.463196 3.916186 3.475889 4.004582 4.398670 12 C 3.290835 4.149949 3.407169 3.182664 3.692897 13 H 3.588222 4.534044 3.368095 3.692897 4.419269 14 C 3.912440 4.779781 4.244663 3.290835 3.588222 15 H 4.779781 5.724917 4.963391 4.149950 4.534045 16 H 4.250339 4.967096 4.809938 3.410731 3.367450 6 7 8 9 10 6 C 0.000000 7 H 1.093437 0.000000 8 H 1.093548 1.820227 0.000000 9 C 3.708591 4.052385 4.572359 0.000000 10 H 4.052385 4.634782 4.759502 1.093437 0.000000 11 H 4.572359 4.759502 5.518240 1.093548 1.820227 12 C 3.165449 3.274422 4.004582 1.386156 2.254648 13 H 3.472343 3.227726 4.398669 2.141173 3.176060 14 C 2.952725 3.215733 3.463196 2.410775 2.837826 15 H 3.508245 3.506589 3.916186 3.310043 3.851204 16 H 3.231611 3.777559 3.478150 2.835489 2.842030 11 12 13 14 15 11 H 0.000000 12 C 2.062398 0.000000 13 H 2.375324 1.091858 0.000000 14 C 3.299297 1.374291 2.131484 0.000000 15 H 4.034391 2.056680 2.365322 1.092988 0.000000 16 H 3.838547 2.244565 3.167291 1.093022 1.822573 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 -1.597158 -1.104725 -0.235953 2 1 0 -2.147518 -1.864472 0.324860 3 1 0 -1.530682 -1.325319 -1.290727 4 6 0 -1.528317 0.093799 0.432983 5 1 0 -1.597898 0.099724 1.522606 6 6 0 -1.312021 1.289127 -0.234727 7 1 0 -1.199735 1.494738 -1.302771 8 1 0 -1.704767 2.145547 0.320379 9 6 0 1.312057 -1.289246 0.234159 10 1 0 1.199771 -1.494857 1.302203 11 1 0 1.704802 -2.145666 -0.320948 12 6 0 1.528353 -0.093918 -0.433551 13 1 0 1.597933 -0.099842 -1.523174 14 6 0 1.597194 1.104606 0.235385 15 1 0 2.147555 1.864354 -0.325427 16 1 0 1.529896 1.327934 1.303230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4803891 2.4581900 1.8032281 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4502063661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573972. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.488583557 A.U. after 15 cycles Convg = 0.4518D-08 -V/T = 2.0106 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012518434 0.017362514 0.031209600 2 1 0.000440307 0.014888417 -0.002667443 3 1 -0.000160878 -0.007262370 -0.011504304 4 6 0.024183253 0.000175330 -0.025073288 5 1 0.005906497 -0.006746398 0.002815857 6 6 -0.025853343 -0.019730717 -0.005512775 7 1 0.001162188 0.009633208 0.011550038 8 1 -0.004955021 0.004925236 -0.013311346 9 6 0.025904987 0.019755214 0.005555745 10 1 -0.001157514 -0.009641839 -0.011567479 11 1 0.004959073 -0.004921889 0.013303917 12 6 -0.024403282 -0.000147195 0.025232774 13 1 -0.005908403 0.006693024 -0.002853472 14 6 0.004552727 -0.019082481 -0.027886446 15 1 -0.000662497 -0.014934096 0.002738145 16 1 0.008510340 0.009034041 0.007970476 ------------------------------------------------------------------- Cartesian Forces: Max 0.031209600 RMS 0.013819569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025262974 RMS 0.008911752 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 --- 0.01377 0.00990 0.01051 0.00487 0.02015 Eigenvalues --- 0.02019 0.02203 0.02221 0.02353 0.02354 Eigenvalues --- 0.02896 0.03298 0.03345 0.03529 0.06826 Eigenvalues --- 0.06999 0.10205 0.10205 0.10700 0.10785 Eigenvalues --- 0.11298 0.12109 0.13378 0.13537 0.15970 Eigenvalues --- 0.15976 0.16734 0.21537 0.34437 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.34598 0.36087 0.43866 0.46089 Eigenvalues --- 0.49078 0.490781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00176 -0.00252 0.03704 0.00000 -0.03755 R6 R7 R8 R9 R10 1 -0.00131 -0.00176 0.64292 -0.00131 -0.00176 R11 R12 R13 R14 R15 1 -0.03755 0.00000 0.03704 0.00176 0.00130 R16 A1 A2 A3 A4 1 -0.64083 -0.00874 -0.01262 -0.00216 -0.00398 A5 A6 A7 A8 A9 1 0.00288 0.00105 0.00644 0.01225 -0.08776 A10 A11 A12 A13 A14 1 0.00869 0.00181 0.02022 0.00181 0.02022 A15 A16 A17 A18 A19 1 -0.08776 0.00869 0.00644 0.01225 0.00105 A20 A21 A22 A23 A24 1 0.00288 -0.00398 -0.01262 -0.00216 -0.00874 A25 A26 A27 A28 A29 1 -0.01664 -0.00215 0.08288 0.08288 -0.01664 A30 D1 D2 D3 D4 1 -0.00215 0.06008 0.05901 -0.01124 -0.01231 D5 D6 D7 D8 D9 1 -0.01172 0.06250 0.08574 -0.01294 0.06128 D10 D11 D12 D13 D14 1 0.08453 0.03686 0.09246 0.00000 0.00000 D15 D16 D17 D18 D19 1 0.05560 -0.03686 -0.05560 0.00000 -0.09246 D20 D21 D22 D23 D24 1 -0.08453 -0.08574 0.01294 0.01172 -0.06128 D25 D26 D27 D28 D29 1 -0.06250 -0.05901 0.01231 -0.06008 0.01124 D30 D31 D32 D33 D34 1 0.08400 0.08293 -0.09128 0.00000 -0.05420 D35 D36 D37 D38 D39 1 -0.03708 0.05420 0.00000 0.00000 0.09128 D40 D41 D42 1 0.03708 -0.08293 -0.08400 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00176 0.00176 0.00443 0.01377 2 R2 -0.00252 -0.00252 -0.01042 0.00990 3 R3 0.03704 0.03704 0.00001 0.01051 4 R4 0.00000 0.00000 0.00001 0.00487 5 R5 -0.03755 -0.03755 0.00000 0.02015 6 R6 -0.00131 -0.00131 -0.00778 0.02019 7 R7 -0.00176 -0.00176 0.00001 0.02203 8 R8 0.64292 0.64292 -0.00457 0.02221 9 R9 -0.00131 -0.00131 0.00471 0.02353 10 R10 -0.00176 -0.00176 0.00001 0.02354 11 R11 -0.03755 -0.03755 -0.00827 0.02896 12 R12 0.00000 0.00000 -0.00002 0.03298 13 R13 0.03704 0.03704 0.00189 0.03345 14 R14 0.00176 0.00176 0.00000 0.03529 15 R15 0.00130 0.00130 -0.00001 0.06826 16 R16 -0.64083 -0.64083 0.01098 0.06999 17 A1 -0.00874 -0.00874 -0.00219 0.10205 18 A2 -0.01262 -0.01262 0.00006 0.10205 19 A3 -0.00216 -0.00216 -0.00357 0.10700 20 A4 -0.00398 -0.00398 -0.00006 0.10785 21 A5 0.00288 0.00288 0.00002 0.11298 22 A6 0.00105 0.00105 0.00172 0.12109 23 A7 0.00644 0.00644 -0.01770 0.13378 24 A8 0.01225 0.01225 -0.00001 0.13537 25 A9 -0.08776 -0.08776 -0.00004 0.15970 26 A10 0.00869 0.00869 -0.00030 0.15976 27 A11 0.00181 0.00181 -0.00006 0.16734 28 A12 0.02022 0.02022 0.02580 0.21537 29 A13 0.00181 0.00181 -0.00041 0.34437 30 A14 0.02022 0.02022 -0.00065 0.34437 31 A15 -0.08776 -0.08776 -0.00006 0.34437 32 A16 0.00869 0.00869 -0.00011 0.34437 33 A17 0.00644 0.00644 0.00201 0.34440 34 A18 0.01225 0.01225 -0.00023 0.34440 35 A19 0.00105 0.00105 -0.00556 0.34440 36 A20 0.00288 0.00288 -0.00237 0.34598 37 A21 -0.00398 -0.00398 -0.00026 0.34598 38 A22 -0.01262 -0.01262 0.00128 0.36087 39 A23 -0.00216 -0.00216 0.01648 0.43866 40 A24 -0.00874 -0.00874 0.00487 0.46089 41 A25 -0.01664 -0.01664 0.00003 0.49078 42 A26 -0.00215 -0.00215 -0.00001 0.49078 43 A27 0.08288 0.08288 0.000001000.00000 44 A28 0.08288 0.08288 0.000001000.00000 45 A29 -0.01664 -0.01664 0.000001000.00000 46 A30 -0.00215 -0.00215 0.000001000.00000 47 D1 0.06008 0.06008 0.000001000.00000 48 D2 0.05901 0.05901 0.000001000.00000 49 D3 -0.01124 -0.01124 0.000001000.00000 50 D4 -0.01231 -0.01231 0.000001000.00000 51 D5 -0.01172 -0.01172 0.000001000.00000 52 D6 0.06250 0.06250 0.000001000.00000 53 D7 0.08574 0.08574 0.000001000.00000 54 D8 -0.01294 -0.01294 0.000001000.00000 55 D9 0.06128 0.06128 0.000001000.00000 56 D10 0.08453 0.08453 0.000001000.00000 57 D11 0.03686 0.03686 0.000001000.00000 58 D12 0.09246 0.09246 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05560 0.05560 0.000001000.00000 62 D16 -0.03686 -0.03686 0.000001000.00000 63 D17 -0.05560 -0.05560 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.09246 -0.09246 0.000001000.00000 66 D20 -0.08453 -0.08453 0.000001000.00000 67 D21 -0.08574 -0.08574 0.000001000.00000 68 D22 0.01294 0.01294 0.000001000.00000 69 D23 0.01172 0.01172 0.000001000.00000 70 D24 -0.06128 -0.06128 0.000001000.00000 71 D25 -0.06250 -0.06250 0.000001000.00000 72 D26 -0.05901 -0.05901 0.000001000.00000 73 D27 0.01231 0.01231 0.000001000.00000 74 D28 -0.06008 -0.06008 0.000001000.00000 75 D29 0.01124 0.01124 0.000001000.00000 76 D30 0.08400 0.08400 0.000001000.00000 77 D31 0.08293 0.08293 0.000001000.00000 78 D32 -0.09128 -0.09128 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05420 -0.05420 0.000001000.00000 81 D35 -0.03708 -0.03708 0.000001000.00000 82 D36 0.05420 0.05420 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.09128 0.09128 0.000001000.00000 86 D40 0.03708 0.03708 0.000001000.00000 87 D41 -0.08293 -0.08293 0.000001000.00000 88 D42 -0.08400 -0.08400 0.000001000.00000 RFO step: Lambda0=1.506958420D-02 Lambda=-1.58994880D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.087 Iteration 1 RMS(Cart)= 0.03927601 RMS(Int)= 0.00149270 Iteration 2 RMS(Cart)= 0.00205456 RMS(Int)= 0.00012405 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00012405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06545 -0.00039 0.00000 -0.00057 -0.00057 2.06488 R2 2.04023 0.00256 0.00000 0.00104 0.00104 2.04127 R3 2.59703 0.02031 0.00000 -0.00920 -0.00907 2.58796 R4 2.06331 -0.00338 0.00000 -0.00041 -0.00041 2.06291 R5 2.61946 0.01136 0.00000 0.01204 0.01213 2.63159 R6 2.06630 -0.00691 0.00000 -0.00045 -0.00045 2.06585 R7 2.06651 -0.00091 0.00000 0.00041 0.00041 2.06692 R8 7.00822 -0.01151 0.00000 -0.21418 -0.21433 6.79389 R9 2.06630 -0.00693 0.00000 -0.00045 -0.00045 2.06585 R10 2.06651 -0.00090 0.00000 0.00041 0.00041 2.06692 R11 2.61946 0.01138 0.00000 0.01204 0.01213 2.63159 R12 2.06331 -0.00337 0.00000 -0.00040 -0.00040 2.06291 R13 2.59703 0.02023 0.00000 -0.00921 -0.00908 2.58795 R14 2.06545 -0.00047 0.00000 -0.00058 -0.00058 2.06487 R15 2.06551 -0.00668 0.00000 -0.00119 -0.00119 2.06432 R16 7.39344 -0.01429 0.00000 0.16623 0.16621 7.55965 A1 1.97171 0.00350 0.00000 0.00374 0.00375 1.97546 A2 1.96241 0.01245 0.00000 0.00858 0.00846 1.97087 A3 2.27923 -0.01318 0.00000 -0.00388 -0.00411 2.27512 A4 2.07978 -0.01241 0.00000 -0.00112 -0.00117 2.07861 A5 2.12397 0.02520 0.00000 0.00376 0.00386 2.12783 A6 2.07828 -0.01290 0.00000 -0.00276 -0.00281 2.07546 A7 2.27666 -0.01311 0.00000 -0.00654 -0.00676 2.26990 A8 1.95496 0.01311 0.00000 0.00147 0.00163 1.95659 A9 0.98840 -0.01101 0.00000 0.02398 0.02420 1.01260 A10 1.96649 0.00332 0.00000 -0.00141 -0.00151 1.96498 A11 1.75338 -0.00476 0.00000 -0.00250 -0.00236 1.75101 A12 2.39562 0.00211 0.00000 -0.00726 -0.00759 2.38803 A13 1.75338 -0.00476 0.00000 -0.00250 -0.00236 1.75102 A14 2.39562 0.00209 0.00000 -0.00727 -0.00759 2.38803 A15 0.98840 -0.01098 0.00000 0.02398 0.02420 1.01261 A16 1.96649 0.00333 0.00000 -0.00141 -0.00151 1.96498 A17 2.27666 -0.01312 0.00000 -0.00654 -0.00677 2.26989 A18 1.95496 0.01309 0.00000 0.00147 0.00163 1.95659 A19 2.07828 -0.01287 0.00000 -0.00276 -0.00281 2.07547 A20 2.12397 0.02526 0.00000 0.00378 0.00388 2.12785 A21 2.07978 -0.01250 0.00000 -0.00115 -0.00120 2.07859 A22 1.96241 0.01258 0.00000 0.00862 0.00851 1.97092 A23 2.27923 -0.01322 0.00000 -0.00390 -0.00413 2.27510 A24 1.97171 0.00337 0.00000 0.00370 0.00371 1.97542 A25 2.40659 0.00058 0.00000 0.00357 0.00342 2.41001 A26 1.75464 -0.00384 0.00000 -0.00127 -0.00130 1.75334 A27 0.93725 -0.01045 0.00000 -0.02643 -0.02610 0.91115 A28 0.93725 -0.01052 0.00000 -0.02644 -0.02610 0.91114 A29 2.40659 0.00067 0.00000 0.00360 0.00345 2.41004 A30 1.75464 -0.00379 0.00000 -0.00125 -0.00128 1.75335 D1 0.45120 -0.00723 0.00000 -0.02387 -0.02378 0.42741 D2 -2.74242 -0.01006 0.00000 -0.02682 -0.02667 -2.76909 D3 -3.11835 0.00290 0.00000 0.00226 0.00213 -3.11621 D4 -0.02877 0.00007 0.00000 -0.00069 -0.00076 -0.02953 D5 0.03600 0.00020 0.00000 0.00774 0.00767 0.04367 D6 2.70600 0.01117 0.00000 -0.00914 -0.00927 2.69673 D7 -1.25549 0.00752 0.00000 -0.02010 -0.02008 -1.27557 D8 3.12562 -0.00261 0.00000 0.00484 0.00483 3.13045 D9 -0.48757 0.00835 0.00000 -0.01204 -0.01210 -0.49967 D10 1.83413 0.00470 0.00000 -0.02300 -0.02292 1.81121 D11 -0.83892 -0.00912 0.00000 -0.01458 -0.01450 -0.85342 D12 1.62229 -0.00766 0.00000 -0.03440 -0.03432 1.58797 D13 -3.14159 0.00002 0.00000 0.00001 0.00001 -3.14158 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.68038 0.00146 0.00000 -0.01983 -0.01982 -0.70021 D16 0.83892 0.00914 0.00000 0.01458 0.01450 0.85343 D17 0.68038 -0.00147 0.00000 0.01983 0.01982 0.70021 D18 -3.14159 -0.00001 0.00000 0.00000 0.00000 -3.14159 D19 -1.62228 0.00767 0.00000 0.03441 0.03433 -1.58796 D20 -1.83413 -0.00467 0.00000 0.02301 0.02293 -1.81119 D21 1.25549 -0.00748 0.00000 0.02011 0.02009 1.27558 D22 -3.12562 0.00260 0.00000 -0.00484 -0.00483 -3.13044 D23 -0.03600 -0.00020 0.00000 -0.00775 -0.00767 -0.04367 D24 0.48757 -0.00834 0.00000 0.01205 0.01211 0.49969 D25 -2.70600 -0.01114 0.00000 0.00914 0.00927 -2.69673 D26 2.74242 0.01000 0.00000 0.02680 0.02666 2.76907 D27 0.02877 -0.00004 0.00000 0.00072 0.00079 0.02956 D28 -0.45120 0.00718 0.00000 0.02385 0.02376 -0.42744 D29 3.11835 -0.00285 0.00000 -0.00224 -0.00211 3.11624 D30 -1.88458 -0.00159 0.00000 -0.02650 -0.02646 -1.91103 D31 1.20499 -0.00442 0.00000 -0.02945 -0.02934 1.17565 D32 1.67737 -0.00851 0.00000 0.01977 0.01978 1.69715 D33 -3.14159 0.00003 0.00000 0.00002 0.00002 -3.14157 D34 -0.64744 0.00114 0.00000 0.01236 0.01219 -0.63525 D35 -0.81678 -0.00964 0.00000 0.00743 0.00760 -0.80918 D36 0.64744 -0.00110 0.00000 -0.01232 -0.01215 0.63529 D37 -3.14159 0.00001 0.00000 0.00002 0.00002 -3.14157 D38 3.14159 -0.00005 0.00000 -0.00002 -0.00002 3.14158 D39 -1.67737 0.00850 0.00000 -0.01976 -0.01977 -1.69714 D40 0.81678 0.00960 0.00000 -0.00742 -0.00760 0.80918 D41 -1.20499 0.00441 0.00000 0.02944 0.02934 -1.17566 D42 1.88458 0.00160 0.00000 0.02649 0.02644 1.91102 Item Value Threshold Converged? Maximum Force 0.025263 0.000450 NO RMS Force 0.008912 0.000300 NO Maximum Displacement 0.117373 0.001800 NO RMS Displacement 0.040764 0.001200 NO Predicted change in Energy=-8.064473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477274 0.329419 -0.840457 2 1 0 -0.558386 0.493013 0.236866 3 1 0 0.509032 0.536832 -1.229044 4 6 0 -1.476659 -0.464996 -1.336074 5 1 0 -2.424154 -0.524346 -0.797171 6 6 0 -1.343581 -1.149567 -2.541446 7 1 0 -0.493958 -1.208730 -3.226812 8 1 0 -1.978558 -2.039232 -2.581775 9 6 0 -1.824262 2.411146 -2.416823 10 1 0 -2.673885 2.470311 -1.731460 11 1 0 -1.189283 3.300810 -2.376495 12 6 0 -1.691193 1.726577 -3.622198 13 1 0 -0.743699 1.785915 -4.161107 14 6 0 -2.690565 0.932163 -4.117834 15 1 0 -2.609489 0.768568 -5.195154 16 1 0 -3.688017 0.722431 -3.724872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092687 0.000000 3 H 1.080195 1.813889 0.000000 4 C 1.369490 2.057946 2.226676 0.000000 5 H 2.126295 2.363332 3.148999 1.091643 0.000000 6 C 2.414798 3.321689 2.828165 1.392577 2.145002 7 H 2.839167 3.859681 2.836204 2.256930 3.177608 8 H 3.300992 4.046466 3.828066 2.069273 2.382907 9 C 2.938179 3.510519 3.219959 3.092094 3.405916 10 H 3.194121 3.501335 3.757888 3.194638 3.146941 11 H 3.419874 3.887340 3.441001 3.917443 4.318679 12 C 3.341218 4.206817 3.461744 3.174175 3.685739 13 H 3.635805 4.587821 3.424403 3.685735 4.413309 14 C 4.000395 4.868516 4.328835 3.341230 3.635822 15 H 4.868530 5.812899 5.050634 4.206838 4.587835 16 H 4.333957 5.053967 4.886596 3.465032 3.423921 6 7 8 9 10 6 C 0.000000 7 H 1.093199 0.000000 8 H 1.093766 1.819297 0.000000 9 C 3.595173 3.940723 4.456106 0.000000 10 H 3.940724 4.530287 4.641389 1.093198 0.000000 11 H 4.456105 4.641386 5.401957 1.093767 1.819297 12 C 3.092097 3.194641 3.917445 1.392577 2.256926 13 H 3.405909 3.146932 4.318670 2.145007 3.177609 14 C 2.938191 3.194124 3.419886 2.414811 2.839183 15 H 3.510546 3.501364 3.887359 3.321712 3.859696 16 H 3.225098 3.765562 3.443211 2.834843 2.838528 11 12 13 14 15 11 H 0.000000 12 C 2.069275 0.000000 13 H 2.382916 1.091644 0.000000 14 C 3.301000 1.369486 2.126276 0.000000 15 H 4.046489 2.057970 2.363350 1.092682 0.000000 16 H 3.835339 2.237444 3.160744 1.092391 1.824028 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 -1.719217 -0.994902 -0.235446 2 1 0 -2.333131 -1.701881 0.327809 3 1 0 -1.673580 -1.218410 -1.291278 4 6 0 -1.516223 0.184164 0.430961 5 1 0 -1.586975 0.197257 1.520230 6 6 0 -1.158849 1.353978 -0.234688 7 1 0 -1.025972 1.542842 -1.303219 8 1 0 -1.461134 2.249494 0.315767 9 6 0 1.158863 -1.354093 0.234170 10 1 0 1.025988 -1.542956 1.302701 11 1 0 1.461147 -2.249608 -0.316287 12 6 0 1.516243 -0.184276 -0.431471 13 1 0 1.586992 -0.197355 -1.520742 14 6 0 1.719245 0.994797 0.234915 15 1 0 2.333170 1.701785 -0.328305 16 1 0 1.673120 1.220820 1.302672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344356 2.4593787 1.8117513 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7597252491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573963. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.489352670 A.U. after 14 cycles Convg = 0.9233D-08 -V/T = 2.0106 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009990072 0.019160461 0.029677687 2 1 0.000689774 0.014447099 -0.002483915 3 1 -0.000457976 -0.006924703 -0.011035550 4 6 0.020546756 -0.005137784 -0.030172997 5 1 0.005496458 -0.006909620 0.002516969 6 6 -0.025755743 -0.019429987 -0.001876900 7 1 0.001275655 0.009274879 0.011429915 8 1 -0.004669821 0.005439745 -0.012444896 9 6 0.025802154 0.019449721 0.001913929 10 1 -0.001272116 -0.009281813 -0.011445708 11 1 0.004673147 -0.005436618 0.012437846 12 6 -0.020744918 0.005157380 0.030318349 13 1 -0.005498725 0.006863684 -0.002551665 14 6 0.002713110 -0.020686501 -0.026643116 15 1 -0.000886324 -0.014487746 0.002544458 16 1 0.008078640 0.008501803 0.007815593 ------------------------------------------------------------------- Cartesian Forces: Max 0.030318349 RMS 0.013798213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023856356 RMS 0.008718401 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 --- 0.01438 0.01014 0.01050 0.00488 0.01955 Eigenvalues --- 0.01962 0.02295 0.02317 0.02352 0.02354 Eigenvalues --- 0.02854 0.03209 0.03392 0.03614 0.06809 Eigenvalues --- 0.06990 0.10011 0.10225 0.10746 0.10839 Eigenvalues --- 0.11294 0.12090 0.13433 0.13588 0.15967 Eigenvalues --- 0.15974 0.16774 0.21461 0.34437 0.34437 Eigenvalues --- 0.34437 0.34439 0.34440 0.34440 0.34442 Eigenvalues --- 0.34598 0.34598 0.36087 0.43783 0.46136 Eigenvalues --- 0.49078 0.490781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00176 -0.00252 0.03653 -0.00001 -0.03743 R6 R7 R8 R9 R10 1 -0.00133 -0.00176 0.64310 -0.00133 -0.00176 R11 R12 R13 R14 R15 1 -0.03743 -0.00001 0.03653 0.00176 0.00128 R16 A1 A2 A3 A4 1 -0.64012 -0.00899 -0.01227 -0.00020 -0.00539 A5 A6 A7 A8 A9 1 0.00575 -0.00047 0.00845 0.01178 -0.09022 A10 A11 A12 A13 A14 1 0.00895 0.00098 0.02265 0.00098 0.02265 A15 A16 A17 A18 A19 1 -0.09022 0.00895 0.00845 0.01178 -0.00047 A20 A21 A22 A23 A24 1 0.00575 -0.00539 -0.01227 -0.00020 -0.00899 A25 A26 A27 A28 A29 1 -0.01555 -0.00177 0.08035 0.08035 -0.01555 A30 D1 D2 D3 D4 1 -0.00177 0.05943 0.05715 -0.01013 -0.01241 D5 D6 D7 D8 D9 1 -0.01103 0.06457 0.08751 -0.01346 0.06214 D10 D11 D12 D13 D14 1 0.08508 0.03697 0.09289 0.00000 0.00000 D15 D16 D17 D18 D19 1 0.05592 -0.03696 -0.05592 0.00000 -0.09289 D20 D21 D22 D23 D24 1 -0.08508 -0.08751 0.01346 0.01103 -0.06214 D25 D26 D27 D28 D29 1 -0.06457 -0.05715 0.01241 -0.05943 0.01013 D30 D31 D32 D33 D34 1 0.08397 0.08169 -0.09091 0.00000 -0.05330 D35 D36 D37 D38 D39 1 -0.03761 0.05330 0.00000 0.00000 0.09091 D40 D41 D42 1 0.03761 -0.08169 -0.08397 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00176 0.00176 0.00911 0.01438 2 R2 -0.00252 -0.00252 -0.00989 0.01014 3 R3 0.03653 0.03653 0.00001 0.01050 4 R4 -0.00001 -0.00001 0.00000 0.00488 5 R5 -0.03743 -0.03743 0.00002 0.01955 6 R6 -0.00133 -0.00133 -0.00680 0.01962 7 R7 -0.00176 -0.00176 0.00001 0.02295 8 R8 0.64310 0.64310 -0.00582 0.02317 9 R9 -0.00133 -0.00133 -0.00443 0.02352 10 R10 -0.00176 -0.00176 0.00000 0.02354 11 R11 -0.03743 -0.03743 -0.00749 0.02854 12 R12 -0.00001 -0.00001 -0.00002 0.03209 13 R13 0.03653 0.03653 0.00313 0.03392 14 R14 0.00176 0.00176 0.00000 0.03614 15 R15 0.00128 0.00128 -0.00001 0.06809 16 R16 -0.64012 -0.64012 0.01042 0.06990 17 A1 -0.00899 -0.00899 -0.00293 0.10011 18 A2 -0.01227 -0.01227 0.00002 0.10225 19 A3 -0.00020 -0.00020 -0.00005 0.10746 20 A4 -0.00539 -0.00539 -0.00305 0.10839 21 A5 0.00575 0.00575 -0.00002 0.11294 22 A6 -0.00047 -0.00047 0.00321 0.12090 23 A7 0.00845 0.00845 -0.01710 0.13433 24 A8 0.01178 0.01178 -0.00002 0.13588 25 A9 -0.09022 -0.09022 -0.00003 0.15967 26 A10 0.00895 0.00895 -0.00050 0.15974 27 A11 0.00098 0.00098 -0.00006 0.16774 28 A12 0.02265 0.02265 0.02461 0.21461 29 A13 0.00098 0.00098 -0.00064 0.34437 30 A14 0.02265 0.02265 0.00000 0.34437 31 A15 -0.09022 -0.09022 -0.00003 0.34437 32 A16 0.00895 0.00895 -0.00375 0.34439 33 A17 0.00845 0.00845 0.00014 0.34440 34 A18 0.01178 0.01178 -0.00001 0.34440 35 A19 -0.00047 -0.00047 -0.00427 0.34442 36 A20 0.00575 0.00575 -0.00001 0.34598 37 A21 -0.00539 -0.00539 -0.00224 0.34598 38 A22 -0.01227 -0.01227 0.00111 0.36087 39 A23 -0.00020 -0.00020 0.01505 0.43783 40 A24 -0.00899 -0.00899 0.00934 0.46136 41 A25 -0.01555 -0.01555 -0.00002 0.49078 42 A26 -0.00177 -0.00177 0.00001 0.49078 43 A27 0.08035 0.08035 0.000001000.00000 44 A28 0.08035 0.08035 0.000001000.00000 45 A29 -0.01555 -0.01555 0.000001000.00000 46 A30 -0.00177 -0.00177 0.000001000.00000 47 D1 0.05943 0.05943 0.000001000.00000 48 D2 0.05715 0.05715 0.000001000.00000 49 D3 -0.01013 -0.01013 0.000001000.00000 50 D4 -0.01241 -0.01241 0.000001000.00000 51 D5 -0.01103 -0.01103 0.000001000.00000 52 D6 0.06457 0.06457 0.000001000.00000 53 D7 0.08751 0.08751 0.000001000.00000 54 D8 -0.01346 -0.01346 0.000001000.00000 55 D9 0.06214 0.06214 0.000001000.00000 56 D10 0.08508 0.08508 0.000001000.00000 57 D11 0.03697 0.03697 0.000001000.00000 58 D12 0.09289 0.09289 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05592 0.05592 0.000001000.00000 62 D16 -0.03696 -0.03696 0.000001000.00000 63 D17 -0.05592 -0.05592 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.09289 -0.09289 0.000001000.00000 66 D20 -0.08508 -0.08508 0.000001000.00000 67 D21 -0.08751 -0.08751 0.000001000.00000 68 D22 0.01346 0.01346 0.000001000.00000 69 D23 0.01103 0.01103 0.000001000.00000 70 D24 -0.06214 -0.06214 0.000001000.00000 71 D25 -0.06457 -0.06457 0.000001000.00000 72 D26 -0.05715 -0.05715 0.000001000.00000 73 D27 0.01241 0.01241 0.000001000.00000 74 D28 -0.05943 -0.05943 0.000001000.00000 75 D29 0.01013 0.01013 0.000001000.00000 76 D30 0.08397 0.08397 0.000001000.00000 77 D31 0.08169 0.08169 0.000001000.00000 78 D32 -0.09091 -0.09091 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05330 -0.05330 0.000001000.00000 81 D35 -0.03761 -0.03761 0.000001000.00000 82 D36 0.05330 0.05330 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.09091 0.09091 0.000001000.00000 86 D40 0.03761 0.03761 0.000001000.00000 87 D41 -0.08169 -0.08169 0.000001000.00000 88 D42 -0.08397 -0.08397 0.000001000.00000 RFO step: Lambda0=1.879051432D-02 Lambda=-1.50088673D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.140 Iteration 1 RMS(Cart)= 0.03836828 RMS(Int)= 0.00251930 Iteration 2 RMS(Cart)= 0.00362541 RMS(Int)= 0.00013322 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00013321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00034 0.00000 -0.00060 -0.00060 2.06428 R2 2.04127 0.00222 0.00000 0.00115 0.00115 2.04243 R3 2.58796 0.02357 0.00000 -0.00726 -0.00714 2.58082 R4 2.06291 -0.00315 0.00000 -0.00060 -0.00060 2.06230 R5 2.63159 0.00623 0.00000 0.01158 0.01162 2.64321 R6 2.06585 -0.00667 0.00000 -0.00091 -0.00091 2.06494 R7 2.06692 -0.00126 0.00000 0.00025 0.00025 2.06717 R8 6.79389 -0.00927 0.00000 -0.22437 -0.22452 6.56938 R9 2.06585 -0.00668 0.00000 -0.00091 -0.00091 2.06493 R10 2.06692 -0.00125 0.00000 0.00025 0.00025 2.06717 R11 2.63159 0.00625 0.00000 0.01158 0.01163 2.64322 R12 2.06291 -0.00314 0.00000 -0.00060 -0.00060 2.06231 R13 2.58795 0.02351 0.00000 -0.00727 -0.00715 2.58080 R14 2.06487 -0.00040 0.00000 -0.00061 -0.00061 2.06426 R15 2.06432 -0.00620 0.00000 -0.00158 -0.00158 2.06274 R16 7.55965 -0.01535 0.00000 0.14911 0.14913 7.70878 A1 1.97546 0.00351 0.00000 0.00443 0.00446 1.97993 A2 1.97087 0.01163 0.00000 0.01093 0.01076 1.98163 A3 2.27512 -0.01277 0.00000 -0.00697 -0.00718 2.26793 A4 2.07861 -0.01158 0.00000 -0.00191 -0.00195 2.07666 A5 2.12783 0.02380 0.00000 0.00540 0.00549 2.13332 A6 2.07546 -0.01232 0.00000 -0.00370 -0.00375 2.07171 A7 2.26990 -0.01263 0.00000 -0.00984 -0.01005 2.25985 A8 1.95659 0.01280 0.00000 0.00473 0.00498 1.96156 A9 1.01260 -0.01079 0.00000 0.02306 0.02323 1.03584 A10 1.96498 0.00330 0.00000 -0.00071 -0.00085 1.96413 A11 1.75101 -0.00525 0.00000 -0.00354 -0.00335 1.74766 A12 2.38803 0.00283 0.00000 -0.00847 -0.00884 2.37920 A13 1.75102 -0.00525 0.00000 -0.00354 -0.00335 1.74767 A14 2.38803 0.00281 0.00000 -0.00847 -0.00884 2.37919 A15 1.01261 -0.01076 0.00000 0.02307 0.02324 1.03584 A16 1.96498 0.00331 0.00000 -0.00071 -0.00084 1.96414 A17 2.26989 -0.01264 0.00000 -0.00985 -0.01006 2.25983 A18 1.95659 0.01279 0.00000 0.00474 0.00498 1.96156 A19 2.07547 -0.01230 0.00000 -0.00369 -0.00374 2.07173 A20 2.12785 0.02386 0.00000 0.00543 0.00552 2.13338 A21 2.07859 -0.01167 0.00000 -0.00194 -0.00199 2.07660 A22 1.97092 0.01175 0.00000 0.01099 0.01083 1.98174 A23 2.27510 -0.01280 0.00000 -0.00699 -0.00721 2.26789 A24 1.97542 0.00340 0.00000 0.00438 0.00441 1.97983 A25 2.41001 -0.00008 0.00000 0.00233 0.00225 2.41226 A26 1.75334 -0.00342 0.00000 -0.00252 -0.00260 1.75073 A27 0.91115 -0.00972 0.00000 -0.02610 -0.02577 0.88538 A28 0.91114 -0.00977 0.00000 -0.02611 -0.02578 0.88536 A29 2.41004 0.00001 0.00000 0.00237 0.00229 2.41233 A30 1.75335 -0.00337 0.00000 -0.00249 -0.00258 1.75077 D1 0.42741 -0.00643 0.00000 -0.02697 -0.02688 0.40053 D2 -2.76909 -0.00912 0.00000 -0.03147 -0.03134 -2.80043 D3 -3.11621 0.00284 0.00000 0.00101 0.00085 -3.11536 D4 -0.02953 0.00015 0.00000 -0.00349 -0.00361 -0.03314 D5 0.04367 0.00034 0.00000 0.01009 0.00998 0.05364 D6 2.69673 0.01129 0.00000 -0.00386 -0.00398 2.69275 D7 -1.27557 0.00877 0.00000 -0.01656 -0.01651 -1.29208 D8 3.13045 -0.00232 0.00000 0.00565 0.00558 3.13603 D9 -0.49967 0.00862 0.00000 -0.00831 -0.00837 -0.50805 D10 1.81121 0.00610 0.00000 -0.02101 -0.02091 1.79030 D11 -0.85342 -0.00860 0.00000 -0.01660 -0.01655 -0.86997 D12 1.58797 -0.00701 0.00000 -0.03783 -0.03772 1.55024 D13 -3.14158 0.00002 0.00000 0.00001 0.00001 -3.14158 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.70021 0.00159 0.00000 -0.02124 -0.02118 -0.72139 D16 0.85343 0.00861 0.00000 0.01660 0.01655 0.86998 D17 0.70021 -0.00160 0.00000 0.02124 0.02118 0.72139 D18 -3.14159 -0.00001 0.00000 0.00000 0.00000 -3.14159 D19 -1.58796 0.00702 0.00000 0.03785 0.03774 -1.55022 D20 -1.81119 -0.00607 0.00000 0.02103 0.02092 -1.79027 D21 1.27558 -0.00873 0.00000 0.01657 0.01652 1.29210 D22 -3.13044 0.00232 0.00000 -0.00564 -0.00558 -3.13602 D23 -0.04367 -0.00034 0.00000 -0.01010 -0.00998 -0.05365 D24 0.49969 -0.00861 0.00000 0.00832 0.00839 0.50807 D25 -2.69673 -0.01127 0.00000 0.00387 0.00398 -2.69275 D26 2.76907 0.00908 0.00000 0.03145 0.03132 2.80039 D27 0.02956 -0.00012 0.00000 0.00354 0.00365 0.03321 D28 -0.42744 0.00640 0.00000 0.02693 0.02685 -0.40058 D29 3.11624 -0.00280 0.00000 -0.00098 -0.00082 3.11542 D30 -1.91103 -0.00011 0.00000 -0.02682 -0.02677 -1.93780 D31 1.17565 -0.00280 0.00000 -0.03133 -0.03123 1.14442 D32 1.69715 -0.00870 0.00000 0.01478 0.01479 1.71194 D33 -3.14157 0.00003 0.00000 0.00003 0.00003 -3.14154 D34 -0.63525 0.00088 0.00000 0.00938 0.00918 -0.62607 D35 -0.80918 -0.00957 0.00000 0.00543 0.00564 -0.80354 D36 0.63529 -0.00085 0.00000 -0.00932 -0.00912 0.62617 D37 -3.14157 0.00001 0.00000 0.00003 0.00003 -3.14155 D38 3.14158 -0.00004 0.00000 -0.00002 -0.00002 3.14155 D39 -1.69714 0.00869 0.00000 -0.01478 -0.01479 -1.71193 D40 0.80918 0.00954 0.00000 -0.00543 -0.00564 0.80354 D41 -1.17566 0.00279 0.00000 0.03132 0.03122 -1.14444 D42 1.91102 0.00011 0.00000 0.02680 0.02675 1.93777 Item Value Threshold Converged? Maximum Force 0.023856 0.000450 NO RMS Force 0.008718 0.000300 NO Maximum Displacement 0.124702 0.001800 NO RMS Displacement 0.041167 0.001200 NO Predicted change in Energy=-8.594001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459055 0.331574 -0.804251 2 1 0 -0.541495 0.496432 0.272458 3 1 0 0.528038 0.532925 -1.195713 4 6 0 -1.466297 -0.434784 -1.317400 5 1 0 -2.412651 -0.495048 -0.777241 6 6 0 -1.352107 -1.090514 -2.547610 7 1 0 -0.500785 -1.142784 -3.230656 8 1 0 -1.994822 -1.973461 -2.610375 9 6 0 -1.815891 2.352048 -2.410582 10 1 0 -2.667215 2.404322 -1.727543 11 1 0 -1.173172 3.234992 -2.347821 12 6 0 -1.701723 1.696320 -3.640798 13 1 0 -0.755372 1.756555 -4.180971 14 6 0 -2.708933 0.929966 -4.153993 15 1 0 -2.626581 0.765104 -5.230695 16 1 0 -3.705869 0.726667 -3.758665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092372 0.000000 3 H 1.080805 1.816799 0.000000 4 C 1.365710 2.061571 2.220055 0.000000 5 H 2.121454 2.363498 3.143167 1.091324 0.000000 6 C 2.420574 3.335908 2.828097 1.398727 2.147915 7 H 2.839527 3.867880 2.829748 2.256995 3.177112 8 H 3.306638 4.064882 3.827279 2.078136 2.391792 9 C 2.916097 3.502300 3.206107 3.013917 3.336147 10 H 3.166184 3.486937 3.740937 3.109814 3.061735 11 H 3.364879 3.842472 3.394501 3.822950 4.232756 12 C 3.384193 4.254344 3.507673 3.161520 3.675252 13 H 3.677039 4.633215 3.472201 3.675244 4.404732 14 C 4.079313 4.947647 4.403073 3.384220 3.677078 15 H 4.947679 5.891050 5.127047 4.254394 4.633250 16 H 4.407547 5.129935 4.953003 3.510617 3.471872 6 7 8 9 10 6 C 0.000000 7 H 1.092718 0.000000 8 H 1.093900 1.818493 0.000000 9 C 3.476364 3.823071 4.333816 0.000000 10 H 3.823074 4.419811 4.516247 1.092716 0.000000 11 H 4.333813 4.516240 5.279396 1.093900 1.818495 12 C 3.013924 3.109821 3.822954 1.398729 2.256987 13 H 3.336130 3.061712 4.232733 2.147926 3.177114 14 C 2.916124 3.166191 3.364907 2.420603 2.839564 15 H 3.502363 3.487005 3.842517 3.335962 3.867915 16 H 3.210763 3.747827 3.396608 2.833938 2.831747 11 12 13 14 15 11 H 0.000000 12 C 2.078140 0.000000 13 H 2.391813 1.091326 0.000000 14 C 3.306655 1.365702 2.121409 0.000000 15 H 4.064936 2.061625 2.363539 1.092360 0.000000 16 H 3.833632 2.229512 3.153481 1.091556 1.825709 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 1.824359 0.881509 -0.234511 2 1 0 2.490972 1.536744 0.330796 3 1 0 1.797101 1.104538 -1.291702 4 6 0 1.497993 -0.267315 0.427948 5 1 0 1.570385 -0.288736 1.516658 6 6 0 1.007226 -1.396971 -0.234972 7 1 0 0.857331 -1.564572 -1.304305 8 1 0 1.215282 -2.322715 0.309389 9 6 0 -1.007217 1.397077 0.234517 10 1 0 -0.857329 1.564678 1.303849 11 1 0 -1.215273 2.322818 -0.309849 12 6 0 -1.497998 0.267415 -0.428386 13 1 0 -1.570384 0.288804 -1.517099 14 6 0 -1.824387 -0.881421 0.234024 15 1 0 -2.491027 -1.536678 -0.331202 16 1 0 -1.796919 -1.106643 1.301739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6257239 2.4593069 1.8249055 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2570896613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573963. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.490139461 A.U. after 16 cycles Convg = 0.7581D-08 -V/T = 2.0106 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007709003 0.020433897 0.027596190 2 1 0.000875890 0.013686870 -0.002393811 3 1 -0.000719550 -0.006496274 -0.010388587 4 6 0.016585241 -0.009977445 -0.034741739 5 1 0.004998167 -0.006978948 0.002277889 6 6 -0.025100195 -0.019636017 0.001796514 7 1 0.001388402 0.008769543 0.011042964 8 1 -0.004197177 0.005872720 -0.011230896 9 6 0.025140188 0.019650478 -0.001766300 10 1 -0.001385774 -0.008775310 -0.011055832 11 1 0.004199698 -0.005869957 0.011224180 12 6 -0.016755279 0.009990175 0.034864280 13 1 -0.004999805 0.006941350 -0.002307729 14 6 0.001272626 -0.021734908 -0.024901130 15 1 -0.001040229 -0.013721167 0.002441948 16 1 0.007446800 0.007844993 0.007542058 ------------------------------------------------------------------- Cartesian Forces: Max 0.034864280 RMS 0.013829087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026028747 RMS 0.008449208 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 --- 0.01528 0.01049 0.01101 0.00490 0.01901 Eigenvalues --- 0.01912 0.02349 0.02354 0.02401 0.02424 Eigenvalues --- 0.02803 0.03116 0.03453 0.03702 0.06782 Eigenvalues --- 0.06979 0.09796 0.10255 0.10686 0.10971 Eigenvalues --- 0.11286 0.12062 0.13515 0.13667 0.15963 Eigenvalues --- 0.15971 0.16834 0.21358 0.34437 0.34437 Eigenvalues --- 0.34437 0.34439 0.34440 0.34440 0.34444 Eigenvalues --- 0.34598 0.34599 0.36087 0.43653 0.46212 Eigenvalues --- 0.49078 0.490781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00176 -0.00250 0.03595 -0.00004 -0.03704 R6 R7 R8 R9 R10 1 -0.00138 -0.00177 0.64193 -0.00138 -0.00177 R11 R12 R13 R14 R15 1 -0.03704 -0.00004 0.03595 0.00176 0.00123 R16 A1 A2 A3 A4 1 -0.64026 -0.00931 -0.01149 0.00145 -0.00674 A5 A6 A7 A8 A9 1 0.00859 -0.00202 0.01018 0.01132 -0.09282 A10 A11 A12 A13 A14 1 0.00941 -0.00033 0.02543 -0.00033 0.02543 A15 A16 A17 A18 A19 1 -0.09282 0.00942 0.01018 0.01132 -0.00202 A20 A21 A22 A23 A24 1 0.00859 -0.00675 -0.01149 0.00145 -0.00931 A25 A26 A27 A28 A29 1 -0.01494 -0.00112 0.07772 0.07772 -0.01494 A30 D1 D2 D3 D4 1 -0.00112 0.05857 0.05496 -0.00891 -0.01253 D5 D6 D7 D8 D9 1 -0.00997 0.06716 0.08968 -0.01373 0.06340 D10 D11 D12 D13 D14 1 0.08592 0.03705 0.09299 0.00000 0.00000 D15 D16 D17 D18 D19 1 0.05593 -0.03705 -0.05593 0.00000 -0.09299 D20 D21 D22 D23 D24 1 -0.08592 -0.08968 0.01373 0.00997 -0.06339 D25 D26 D27 D28 D29 1 -0.06715 -0.05496 0.01253 -0.05858 0.00892 D30 D31 D32 D33 D34 1 0.08411 0.08049 -0.09095 0.00000 -0.05241 D35 D36 D37 D38 D39 1 -0.03854 0.05241 0.00000 0.00000 0.09095 D40 D41 D42 1 0.03854 -0.08049 -0.08410 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00176 0.00176 0.01414 0.01528 2 R2 -0.00250 -0.00250 0.00000 0.01049 3 R3 0.03595 0.03595 -0.00878 0.01101 4 R4 -0.00004 -0.00004 0.00000 0.00490 5 R5 -0.03704 -0.03704 0.00002 0.01901 6 R6 -0.00138 -0.00138 -0.00620 0.01912 7 R7 -0.00177 -0.00177 -0.00486 0.02349 8 R8 0.64193 0.64193 0.00000 0.02354 9 R9 -0.00138 -0.00138 0.00000 0.02401 10 R10 -0.00177 -0.00177 -0.00592 0.02424 11 R11 -0.03704 -0.03704 -0.00643 0.02803 12 R12 -0.00004 -0.00004 -0.00002 0.03116 13 R13 0.03595 0.03595 0.00380 0.03453 14 R14 0.00176 0.00176 0.00000 0.03702 15 R15 0.00123 0.00123 -0.00001 0.06782 16 R16 -0.64026 -0.64026 0.00951 0.06979 17 A1 -0.00931 -0.00931 -0.00317 0.09796 18 A2 -0.01149 -0.01149 0.00001 0.10255 19 A3 0.00145 0.00145 -0.00004 0.10686 20 A4 -0.00674 -0.00674 -0.00282 0.10971 21 A5 0.00859 0.00859 -0.00002 0.11286 22 A6 -0.00202 -0.00202 -0.00432 0.12062 23 A7 0.01018 0.01018 -0.01624 0.13515 24 A8 0.01132 0.01132 -0.00001 0.13667 25 A9 -0.09282 -0.09282 -0.00003 0.15963 26 A10 0.00941 0.00941 -0.00060 0.15971 27 A11 -0.00033 -0.00033 -0.00005 0.16834 28 A12 0.02543 0.02543 0.02286 0.21358 29 A13 -0.00033 -0.00033 -0.00085 0.34437 30 A14 0.02543 0.02543 0.00000 0.34437 31 A15 -0.09282 -0.09282 -0.00003 0.34437 32 A16 0.00942 0.00942 -0.00430 0.34439 33 A17 0.01018 0.01018 0.00064 0.34440 34 A18 0.01132 0.01132 -0.00001 0.34440 35 A19 -0.00202 -0.00202 -0.00299 0.34444 36 A20 0.00859 0.00859 -0.00001 0.34598 37 A21 -0.00675 -0.00675 -0.00203 0.34599 38 A22 -0.01149 -0.01149 0.00095 0.36087 39 A23 0.00145 0.00145 0.01299 0.43653 40 A24 -0.00931 -0.00931 0.01320 0.46212 41 A25 -0.01494 -0.01494 -0.00002 0.49078 42 A26 -0.00112 -0.00112 0.00001 0.49078 43 A27 0.07772 0.07772 0.000001000.00000 44 A28 0.07772 0.07772 0.000001000.00000 45 A29 -0.01494 -0.01494 0.000001000.00000 46 A30 -0.00112 -0.00112 0.000001000.00000 47 D1 0.05857 0.05857 0.000001000.00000 48 D2 0.05496 0.05496 0.000001000.00000 49 D3 -0.00891 -0.00891 0.000001000.00000 50 D4 -0.01253 -0.01253 0.000001000.00000 51 D5 -0.00997 -0.00997 0.000001000.00000 52 D6 0.06716 0.06716 0.000001000.00000 53 D7 0.08968 0.08968 0.000001000.00000 54 D8 -0.01373 -0.01373 0.000001000.00000 55 D9 0.06340 0.06340 0.000001000.00000 56 D10 0.08592 0.08592 0.000001000.00000 57 D11 0.03705 0.03705 0.000001000.00000 58 D12 0.09299 0.09299 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.05593 0.05593 0.000001000.00000 62 D16 -0.03705 -0.03705 0.000001000.00000 63 D17 -0.05593 -0.05593 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.09299 -0.09299 0.000001000.00000 66 D20 -0.08592 -0.08592 0.000001000.00000 67 D21 -0.08968 -0.08968 0.000001000.00000 68 D22 0.01373 0.01373 0.000001000.00000 69 D23 0.00997 0.00997 0.000001000.00000 70 D24 -0.06339 -0.06339 0.000001000.00000 71 D25 -0.06715 -0.06715 0.000001000.00000 72 D26 -0.05496 -0.05496 0.000001000.00000 73 D27 0.01253 0.01253 0.000001000.00000 74 D28 -0.05858 -0.05858 0.000001000.00000 75 D29 0.00892 0.00892 0.000001000.00000 76 D30 0.08411 0.08411 0.000001000.00000 77 D31 0.08049 0.08049 0.000001000.00000 78 D32 -0.09095 -0.09095 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 -0.05241 -0.05241 0.000001000.00000 81 D35 -0.03854 -0.03854 0.000001000.00000 82 D36 0.05241 0.05241 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 0.09095 0.09095 0.000001000.00000 86 D40 0.03854 0.03854 0.000001000.00000 87 D41 -0.08049 -0.08049 0.000001000.00000 88 D42 -0.08410 -0.08410 0.000001000.00000 RFO step: Lambda0=2.371300541D-02 Lambda=-1.34848146D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.171 Iteration 1 RMS(Cart)= 0.03792631 RMS(Int)= 0.00278533 Iteration 2 RMS(Cart)= 0.00403501 RMS(Int)= 0.00013944 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00013943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06428 -0.00036 0.00000 -0.00064 -0.00064 2.06365 R2 2.04243 0.00190 0.00000 0.00117 0.00117 2.04360 R3 2.58082 0.02603 0.00000 -0.00577 -0.00564 2.57517 R4 2.06230 -0.00282 0.00000 -0.00064 -0.00064 2.06166 R5 2.64321 0.00094 0.00000 0.01053 0.01054 2.65375 R6 2.06494 -0.00624 0.00000 -0.00107 -0.00107 2.06387 R7 2.06717 -0.00163 0.00000 0.00008 0.00008 2.06726 R8 6.56938 -0.00614 0.00000 -0.22705 -0.22716 6.34221 R9 2.06493 -0.00625 0.00000 -0.00107 -0.00107 2.06386 R10 2.06717 -0.00162 0.00000 0.00008 0.00008 2.06726 R11 2.64322 0.00095 0.00000 0.01053 0.01054 2.65376 R12 2.06231 -0.00281 0.00000 -0.00064 -0.00064 2.06167 R13 2.58080 0.02597 0.00000 -0.00578 -0.00565 2.57515 R14 2.06426 -0.00042 0.00000 -0.00065 -0.00065 2.06361 R15 2.06274 -0.00553 0.00000 -0.00165 -0.00165 2.06110 R16 7.70878 -0.01629 0.00000 0.14322 0.14322 7.85201 A1 1.97993 0.00351 0.00000 0.00486 0.00489 1.98481 A2 1.98163 0.01055 0.00000 0.01157 0.01139 1.99303 A3 2.26793 -0.01209 0.00000 -0.00853 -0.00873 2.25920 A4 2.07666 -0.01052 0.00000 -0.00193 -0.00198 2.07468 A5 2.13332 0.02177 0.00000 0.00547 0.00558 2.13890 A6 2.07171 -0.01135 0.00000 -0.00378 -0.00384 2.06788 A7 2.25985 -0.01190 0.00000 -0.01166 -0.01186 2.24799 A8 1.96156 0.01212 0.00000 0.00635 0.00662 1.96818 A9 1.03584 -0.01027 0.00000 0.02329 0.02347 1.05930 A10 1.96413 0.00328 0.00000 -0.00046 -0.00061 1.96352 A11 1.74766 -0.00573 0.00000 -0.00400 -0.00378 1.74388 A12 2.37920 0.00354 0.00000 -0.00930 -0.00971 2.36948 A13 1.74767 -0.00573 0.00000 -0.00400 -0.00378 1.74389 A14 2.37919 0.00352 0.00000 -0.00931 -0.00972 2.36948 A15 1.03584 -0.01024 0.00000 0.02329 0.02347 1.05931 A16 1.96414 0.00330 0.00000 -0.00046 -0.00061 1.96353 A17 2.25983 -0.01191 0.00000 -0.01167 -0.01187 2.24796 A18 1.96156 0.01211 0.00000 0.00635 0.00662 1.96819 A19 2.07173 -0.01133 0.00000 -0.00377 -0.00383 2.06789 A20 2.13338 0.02181 0.00000 0.00550 0.00561 2.13898 A21 2.07660 -0.01059 0.00000 -0.00197 -0.00202 2.07458 A22 1.98174 0.01066 0.00000 0.01163 0.01146 1.99320 A23 2.26789 -0.01211 0.00000 -0.00856 -0.00876 2.25913 A24 1.97983 0.00342 0.00000 0.00480 0.00484 1.98467 A25 2.41226 -0.00064 0.00000 0.00170 0.00166 2.41392 A26 1.75073 -0.00306 0.00000 -0.00335 -0.00347 1.74727 A27 0.88538 -0.00870 0.00000 -0.02518 -0.02487 0.86051 A28 0.88536 -0.00876 0.00000 -0.02519 -0.02488 0.86047 A29 2.41233 -0.00056 0.00000 0.00174 0.00170 2.41403 A30 1.75077 -0.00303 0.00000 -0.00333 -0.00345 1.74733 D1 0.40053 -0.00556 0.00000 -0.02850 -0.02843 0.37210 D2 -2.80043 -0.00803 0.00000 -0.03333 -0.03322 -2.83365 D3 -3.11536 0.00267 0.00000 -0.00019 -0.00037 -3.11573 D4 -0.03314 0.00020 0.00000 -0.00502 -0.00516 -0.03829 D5 0.05364 0.00049 0.00000 0.01114 0.01101 0.06465 D6 2.69275 0.01110 0.00000 -0.00193 -0.00205 2.69070 D7 -1.29208 0.00980 0.00000 -0.01490 -0.01485 -1.30694 D8 3.13603 -0.00195 0.00000 0.00639 0.00630 -3.14086 D9 -0.50805 0.00867 0.00000 -0.00668 -0.00676 -0.51481 D10 1.79030 0.00736 0.00000 -0.01965 -0.01956 1.77074 D11 -0.86997 -0.00788 0.00000 -0.01760 -0.01756 -0.88753 D12 1.55024 -0.00622 0.00000 -0.03930 -0.03918 1.51106 D13 -3.14158 0.00002 0.00000 0.00001 0.00001 -3.14156 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.72139 0.00167 0.00000 -0.02170 -0.02162 -0.74301 D16 0.86998 0.00790 0.00000 0.01761 0.01757 0.88755 D17 0.72139 -0.00167 0.00000 0.02171 0.02162 0.74301 D18 -3.14159 -0.00001 0.00000 0.00001 0.00001 -3.14158 D19 -1.55022 0.00623 0.00000 0.03932 0.03920 -1.51102 D20 -1.79027 -0.00734 0.00000 0.01967 0.01958 -1.77069 D21 1.29210 -0.00977 0.00000 0.01490 0.01486 1.30696 D22 -3.13602 0.00194 0.00000 -0.00638 -0.00629 3.14087 D23 -0.05365 -0.00049 0.00000 -0.01115 -0.01101 -0.06467 D24 0.50807 -0.00865 0.00000 0.00670 0.00678 0.51485 D25 -2.69275 -0.01109 0.00000 0.00193 0.00206 -2.69069 D26 2.80039 0.00799 0.00000 0.03331 0.03320 2.83359 D27 0.03321 -0.00018 0.00000 0.00506 0.00520 0.03841 D28 -0.40058 0.00553 0.00000 0.02847 0.02840 -0.37218 D29 3.11542 -0.00264 0.00000 0.00022 0.00040 3.11582 D30 -1.93780 0.00123 0.00000 -0.02705 -0.02703 -1.96483 D31 1.14442 -0.00124 0.00000 -0.03188 -0.03181 1.11261 D32 1.71194 -0.00875 0.00000 0.01227 0.01229 1.72423 D33 -3.14154 0.00002 0.00000 0.00003 0.00003 -3.14151 D34 -0.62607 0.00059 0.00000 0.00754 0.00733 -0.61874 D35 -0.80354 -0.00933 0.00000 0.00476 0.00499 -0.79855 D36 0.62617 -0.00056 0.00000 -0.00748 -0.00727 0.61890 D37 -3.14155 0.00001 0.00000 0.00003 0.00003 -3.14152 D38 3.14155 -0.00003 0.00000 -0.00002 -0.00002 3.14153 D39 -1.71193 0.00874 0.00000 -0.01225 -0.01228 -1.72421 D40 0.80354 0.00931 0.00000 -0.00475 -0.00498 0.79856 D41 -1.14444 0.00123 0.00000 0.03187 0.03180 -1.11264 D42 1.93777 -0.00123 0.00000 0.02703 0.02701 1.96477 Item Value Threshold Converged? Maximum Force 0.026029 0.000450 NO RMS Force 0.008449 0.000300 NO Maximum Displacement 0.127862 0.001800 NO RMS Displacement 0.041087 0.001200 NO Predicted change in Energy= 2.397677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441577 0.333765 -0.769498 2 1 0 -0.524841 0.501865 0.306304 3 1 0 0.546002 0.528004 -1.165026 4 6 0 -1.456482 -0.405251 -1.299440 5 1 0 -2.401614 -0.466883 -0.757981 6 6 0 -1.360898 -1.030778 -2.553096 7 1 0 -0.506670 -1.075747 -3.232114 8 1 0 -2.011559 -1.905847 -2.640318 9 6 0 -1.807260 2.292265 -2.405021 10 1 0 -2.661490 2.337240 -1.726010 11 1 0 -1.156591 3.167330 -2.317806 12 6 0 -1.711713 1.666742 -3.658685 13 1 0 -0.766586 1.728328 -4.200166 14 6 0 -2.726569 0.927733 -4.188693 15 1 0 -2.643444 0.759627 -5.264486 16 1 0 -3.722638 0.731919 -3.789821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092035 0.000000 3 H 1.081426 1.819944 0.000000 4 C 1.362723 2.066211 2.213362 0.000000 5 H 2.117289 2.365048 3.137502 1.090986 0.000000 6 C 2.426592 3.350246 2.827155 1.404305 2.150233 7 H 2.838210 3.874221 2.820104 2.255424 3.175352 8 H 3.313710 4.085339 3.826387 2.087548 2.401240 9 C 2.894088 3.493052 3.191872 2.936315 3.267857 10 H 3.139560 3.473352 3.725056 3.025767 2.977872 11 H 3.307203 3.793384 3.345709 3.726975 4.146159 12 C 3.425999 4.299621 3.551385 3.150291 3.666388 13 H 3.717514 4.676635 3.517917 3.666378 4.397829 14 C 4.155102 5.023342 4.473485 3.426040 3.717570 15 H 5.023394 5.965620 5.199210 4.299699 4.676686 16 H 4.477302 5.201641 5.015218 3.553958 3.517710 6 7 8 9 10 6 C 0.000000 7 H 1.092151 0.000000 8 H 1.093944 1.817686 0.000000 9 C 3.356155 3.703933 4.209661 0.000000 10 H 3.703938 4.308141 4.388868 1.092148 0.000000 11 H 4.209657 4.388856 5.154815 1.093945 1.817689 12 C 2.936327 3.025779 3.726979 1.404308 2.255410 13 H 3.267830 2.977837 4.146120 2.150249 3.175355 14 C 2.894132 3.139575 3.307247 2.426636 2.838266 15 H 3.493152 3.473462 3.793453 3.350331 3.874274 16 H 3.195998 3.731105 3.347679 2.832141 2.821774 11 12 13 14 15 11 H 0.000000 12 C 2.087554 0.000000 13 H 2.401273 1.090990 0.000000 14 C 3.313736 1.362709 2.117219 0.000000 15 H 4.085424 2.066296 2.365111 1.092017 0.000000 16 H 3.831795 2.221466 3.146340 1.090685 1.827584 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 1.914517 0.772365 -0.233231 2 1 0 2.623749 1.378895 0.333912 3 1 0 1.902799 0.992709 -1.291907 4 6 0 1.478492 -0.338475 0.424742 5 1 0 1.552361 -0.369196 1.512791 6 6 0 0.867733 -1.416832 -0.235707 7 1 0 0.705916 -1.560770 -1.306170 8 1 0 0.984279 -2.362902 0.301027 9 6 0 -0.867704 1.416925 0.235314 10 1 0 -0.705896 1.560866 1.305775 11 1 0 -0.984250 2.362990 -0.301430 12 6 0 -1.478486 0.338560 -0.425107 13 1 0 -1.552351 0.369230 -1.513161 14 6 0 -1.914547 -0.772293 0.232794 15 1 0 -2.623823 -1.378856 -0.334222 16 1 0 -1.902818 -0.994474 1.300545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7572585 2.4485984 1.8377324 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8196369012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573981. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.489818749 A.U. after 13 cycles Convg = 0.8380D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005639646 0.021284098 0.025169769 2 1 0.001068126 0.012766482 -0.002310107 3 1 -0.001000207 -0.006009867 -0.009689275 4 6 0.012558055 -0.014106334 -0.038603081 5 1 0.004439337 -0.006907710 0.002041556 6 6 -0.024088114 -0.021029915 0.005298662 7 1 0.001441907 0.008237450 0.010472480 8 1 -0.003598876 0.006104578 -0.009844300 9 6 0.024121850 0.021039775 -0.005274728 10 1 -0.001440435 -0.008241437 -0.010482914 11 1 0.003600559 -0.006102157 0.009837895 12 6 -0.012697591 0.014112793 0.038701385 13 1 -0.004440382 0.006878532 -0.002065901 14 6 0.000076476 -0.022361390 -0.022820797 15 1 -0.001199766 -0.012794275 0.002346156 16 1 0.006798708 0.007129377 0.007223199 ------------------------------------------------------------------- Cartesian Forces: Max 0.038701385 RMS 0.013967225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027853164 RMS 0.008196662 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 --- 0.00492 0.00760 0.01049 0.01747 0.01854 Eigenvalues --- 0.01998 0.02354 0.02354 0.02515 0.02532 Eigenvalues --- 0.02768 0.03026 0.03524 0.03793 0.06748 Eigenvalues --- 0.06982 0.09596 0.10295 0.10612 0.11093 Eigenvalues --- 0.11271 0.12025 0.13621 0.13765 0.15959 Eigenvalues --- 0.15967 0.16904 0.21265 0.34437 0.34437 Eigenvalues --- 0.34438 0.34439 0.34440 0.34441 0.34445 Eigenvalues --- 0.34598 0.34599 0.36087 0.43498 0.46509 Eigenvalues --- 0.49078 0.490781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00011 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 -0.00056 0.00455 -0.00823 0.00091 0.00001 A5 A6 A7 A8 A9 1 -0.00161 0.00163 -0.00338 0.00831 0.01463 A10 A11 A12 A13 A14 1 -0.00406 -0.01785 0.00954 0.01785 -0.00952 A15 A16 A17 A18 A19 1 -0.01475 0.00408 0.00341 -0.00830 -0.00162 A20 A21 A22 A23 A24 1 0.00161 -0.00001 0.00824 -0.00090 -0.00457 A25 A26 A27 A28 A29 1 -0.00639 0.01622 -0.01564 0.01571 0.00638 A30 D1 D2 D3 D4 1 -0.01623 0.06755 0.06806 0.05804 0.05854 D5 D6 D7 D8 D9 1 0.05984 0.06127 0.07009 0.06029 0.06172 D10 D11 D12 D13 D14 1 0.07053 0.18915 0.21465 0.19213 0.18612 D15 D16 D17 D18 D19 1 0.21162 0.18910 0.21154 0.23704 0.21452 D20 D21 D22 D23 D24 1 0.07045 0.06993 0.06033 0.05981 0.06165 D25 D26 D27 D28 D29 1 0.06113 0.06808 0.05860 0.06750 0.05802 D30 D31 D32 D33 D34 1 0.06663 0.06713 0.25225 0.28060 0.24614 D35 D36 D37 D38 D39 1 0.21787 0.24622 0.21175 0.22401 0.25236 D40 D41 D42 1 0.21789 0.06712 0.06654 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00175 0.00000 0.00002 0.00492 2 R2 -0.00246 0.00000 -0.02315 0.00760 3 R3 0.03536 0.00000 -0.00002 0.01049 4 R4 -0.00008 0.00000 0.00901 0.01747 5 R5 -0.03646 0.00000 0.00004 0.01854 6 R6 -0.00148 0.00000 -0.00417 0.01998 7 R7 -0.00180 0.00000 -0.01028 0.02354 8 R8 0.63916 0.00011 0.00045 0.02354 9 R9 -0.00148 0.00000 -0.00002 0.02515 10 R10 -0.00180 0.00000 -0.01239 0.02532 11 R11 -0.03646 0.00000 -0.00893 0.02768 12 R12 -0.00008 0.00000 -0.00002 0.03026 13 R13 0.03535 0.00000 0.00877 0.03524 14 R14 0.00174 0.00000 0.00000 0.03793 15 R15 0.00114 0.00000 -0.00001 0.06748 16 R16 -0.64111 -0.00056 0.01633 0.06982 17 A1 -0.00961 0.00455 -0.00573 0.09596 18 A2 -0.01046 -0.00823 0.00002 0.10295 19 A3 0.00278 0.00091 -0.00006 0.10612 20 A4 -0.00807 0.00001 -0.00586 0.11093 21 A5 0.01133 -0.00161 -0.00003 0.11271 22 A6 -0.00352 0.00163 -0.01021 0.12025 23 A7 0.01168 -0.00338 -0.03110 0.13621 24 A8 0.01108 0.00831 -0.00003 0.13765 25 A9 -0.09572 0.01463 -0.00003 0.15959 26 A10 0.01002 -0.00406 -0.00150 0.15967 27 A11 -0.00205 -0.01785 -0.00008 0.16904 28 A12 0.02858 0.00954 0.04155 0.21265 29 A13 -0.00206 0.01785 0.00000 0.34437 30 A14 0.02858 -0.00952 0.00008 0.34437 31 A15 -0.09572 -0.01475 0.00083 0.34438 32 A16 0.01002 0.00408 -0.00840 0.34439 33 A17 0.01168 0.00341 0.00001 0.34440 34 A18 0.01108 -0.00830 0.00273 0.34441 35 A19 -0.00352 -0.00162 -0.00430 0.34445 36 A20 0.01133 0.00161 0.00000 0.34598 37 A21 -0.00808 -0.00001 -0.00352 0.34599 38 A22 -0.01045 0.00824 0.00155 0.36087 39 A23 0.00277 -0.00090 0.02160 0.43498 40 A24 -0.00962 -0.00457 0.03390 0.46509 41 A25 -0.01473 -0.00639 -0.00003 0.49078 42 A26 -0.00034 0.01622 0.00001 0.49078 43 A27 0.07507 -0.01564 0.000001000.00000 44 A28 0.07507 0.01571 0.000001000.00000 45 A29 -0.01473 0.00638 0.000001000.00000 46 A30 -0.00033 -0.01623 0.000001000.00000 47 D1 0.05748 0.06755 0.000001000.00000 48 D2 0.05240 0.06806 0.000001000.00000 49 D3 -0.00768 0.05804 0.000001000.00000 50 D4 -0.01276 0.05854 0.000001000.00000 51 D5 -0.00858 0.05984 0.000001000.00000 52 D6 0.07034 0.06127 0.000001000.00000 53 D7 0.09241 0.07009 0.000001000.00000 54 D8 -0.01380 0.06029 0.000001000.00000 55 D9 0.06512 0.06172 0.000001000.00000 56 D10 0.08719 0.07053 0.000001000.00000 57 D11 0.03702 0.18915 0.000001000.00000 58 D12 0.09275 0.21465 0.000001000.00000 59 D13 0.00000 0.19213 0.000001000.00000 60 D14 0.00000 0.18612 0.000001000.00000 61 D15 0.05574 0.21162 0.000001000.00000 62 D16 -0.03701 0.18910 0.000001000.00000 63 D17 -0.05574 0.21154 0.000001000.00000 64 D18 0.00000 0.23704 0.000001000.00000 65 D19 -0.09275 0.21452 0.000001000.00000 66 D20 -0.08718 0.07045 0.000001000.00000 67 D21 -0.09240 0.06993 0.000001000.00000 68 D22 0.01380 0.06033 0.000001000.00000 69 D23 0.00857 0.05981 0.000001000.00000 70 D24 -0.06512 0.06165 0.000001000.00000 71 D25 -0.07034 0.06113 0.000001000.00000 72 D26 -0.05241 0.06808 0.000001000.00000 73 D27 0.01277 0.05860 0.000001000.00000 74 D28 -0.05749 0.06750 0.000001000.00000 75 D29 0.00769 0.05802 0.000001000.00000 76 D30 0.08451 0.06663 0.000001000.00000 77 D31 0.07943 0.06713 0.000001000.00000 78 D32 -0.09152 0.25225 0.000001000.00000 79 D33 0.00001 0.28060 0.000001000.00000 80 D34 -0.05167 0.24614 0.000001000.00000 81 D35 -0.03984 0.21787 0.000001000.00000 82 D36 0.05168 0.24622 0.000001000.00000 83 D37 0.00000 0.21175 0.000001000.00000 84 D38 -0.00001 0.22401 0.000001000.00000 85 D39 0.09152 0.25236 0.000001000.00000 86 D40 0.03984 0.21789 0.000001000.00000 87 D41 -0.07943 0.06712 0.000001000.00000 88 D42 -0.08450 0.06654 0.000001000.00000 RFO step: Lambda0=4.917925624D-03 Lambda=-3.90467665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03419228 RMS(Int)= 0.00036286 Iteration 2 RMS(Cart)= 0.00044537 RMS(Int)= 0.00015127 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 -0.00039 0.00000 0.00000 0.00000 2.06365 R2 2.04360 0.00155 0.00000 0.00001 0.00001 2.04360 R3 2.57517 0.02785 0.00000 0.00008 0.00033 2.57550 R4 2.06166 -0.00244 0.00000 -0.00001 -0.00001 2.06166 R5 2.65375 -0.00407 0.00000 -0.00001 0.00030 2.65405 R6 2.06387 -0.00572 0.00000 -0.00002 -0.00002 2.06385 R7 2.06726 -0.00196 0.00000 -0.00001 -0.00001 2.06725 R8 6.34221 -0.00187 0.00000 -0.00004 -0.00028 6.34193 R9 2.06386 -0.00573 0.00000 -0.00002 -0.00002 2.06384 R10 2.06726 -0.00196 0.00000 -0.00001 -0.00001 2.06725 R11 2.65376 -0.00406 0.00000 -0.00001 0.00029 2.65405 R12 2.06167 -0.00243 0.00000 -0.00001 -0.00001 2.06166 R13 2.57515 0.02780 0.00000 0.00008 0.00034 2.57548 R14 2.06361 -0.00043 0.00000 0.00000 0.00000 2.06361 R15 2.06110 -0.00485 0.00000 -0.00002 -0.00002 2.06108 R16 7.85201 -0.01716 0.00000 -0.00043 -0.00061 7.85140 A1 1.98481 0.00351 0.00000 -0.00134 -0.00126 1.98355 A2 1.99303 0.00933 0.00000 0.00255 0.00234 1.99537 A3 2.25920 -0.01127 0.00000 -0.00037 -0.00030 2.25890 A4 2.07468 -0.00930 0.00000 -0.00006 -0.00017 2.07451 A5 2.13890 0.01940 0.00000 0.00060 0.00082 2.13972 A6 2.06788 -0.01019 0.00000 -0.00055 -0.00065 2.06722 A7 2.24799 -0.01106 0.00000 0.00092 0.00095 2.24894 A8 1.96818 0.01125 0.00000 -0.00238 -0.00259 1.96559 A9 1.05930 -0.00958 0.00000 -0.00448 -0.00412 1.05518 A10 1.96352 0.00325 0.00000 0.00125 0.00134 1.96486 A11 1.74388 -0.00624 0.00000 0.00531 0.00520 1.74908 A12 2.36948 0.00427 0.00000 -0.00286 -0.00295 2.36654 A13 1.74389 -0.00624 0.00000 -0.00540 -0.00551 1.73838 A14 2.36948 0.00425 0.00000 0.00285 0.00276 2.37224 A15 1.05931 -0.00955 0.00000 0.00434 0.00468 1.06399 A16 1.96353 0.00326 0.00000 -0.00119 -0.00110 1.96243 A17 2.24796 -0.01107 0.00000 -0.00112 -0.00110 2.24687 A18 1.96819 0.01124 0.00000 0.00260 0.00241 1.97059 A19 2.06789 -0.01017 0.00000 0.00043 0.00032 2.06822 A20 2.13898 0.01944 0.00000 -0.00037 -0.00014 2.13884 A21 2.07458 -0.00936 0.00000 -0.00005 -0.00017 2.07441 A22 1.99320 0.00942 0.00000 -0.00239 -0.00261 1.99058 A23 2.25913 -0.01128 0.00000 0.00017 0.00025 2.25938 A24 1.98467 0.00343 0.00000 0.00140 0.00148 1.98614 A25 2.41392 -0.00110 0.00000 0.00189 0.00176 2.41568 A26 1.74727 -0.00281 0.00000 -0.00491 -0.00497 1.74230 A27 0.86051 -0.00749 0.00000 0.00469 0.00504 0.86556 A28 0.86047 -0.00753 0.00000 -0.00471 -0.00434 0.85613 A29 2.41403 -0.00104 0.00000 -0.00194 -0.00206 2.41197 A30 1.74733 -0.00278 0.00000 0.00483 0.00475 1.75208 D1 0.37210 -0.00463 0.00000 -0.02034 -0.02025 0.35185 D2 -2.83365 -0.00682 0.00000 -0.02054 -0.02030 -2.85395 D3 -3.11573 0.00245 0.00000 -0.01744 -0.01756 -3.13329 D4 -0.03829 0.00026 0.00000 -0.01764 -0.01761 -0.05590 D5 0.06465 0.00060 0.00000 -0.01790 -0.01789 0.04676 D6 2.69070 0.01066 0.00000 -0.01819 -0.01837 2.67233 D7 -1.30694 0.01064 0.00000 -0.02089 -0.02103 -1.32797 D8 -3.14086 -0.00156 0.00000 -0.01808 -0.01793 3.12440 D9 -0.51481 0.00849 0.00000 -0.01837 -0.01841 -0.53322 D10 1.77074 0.00847 0.00000 -0.02107 -0.02107 1.74967 D11 -0.88753 -0.00710 0.00000 -0.05681 -0.05681 -0.94434 D12 1.51106 -0.00542 0.00000 -0.06447 -0.06458 1.44648 D13 -3.14156 0.00001 0.00000 -0.05764 -0.05763 3.08399 D14 3.14159 0.00000 0.00000 -0.05584 -0.05584 3.08575 D15 -0.74301 0.00168 0.00000 -0.06350 -0.06361 -0.80662 D16 0.88755 0.00711 0.00000 -0.05666 -0.05666 0.83089 D17 0.74301 -0.00168 0.00000 -0.06345 -0.06334 0.67967 D18 -3.14158 0.00000 0.00000 -0.07111 -0.07111 3.07049 D19 -1.51102 0.00543 0.00000 -0.06428 -0.06416 -1.57518 D20 -1.77069 -0.00845 0.00000 -0.02123 -0.02122 -1.79191 D21 1.30696 -0.01061 0.00000 -0.02112 -0.02096 1.28599 D22 3.14087 0.00155 0.00000 -0.01811 -0.01825 3.12262 D23 -0.06467 -0.00060 0.00000 -0.01800 -0.01800 -0.08267 D24 0.51485 -0.00849 0.00000 -0.01864 -0.01861 0.49624 D25 -2.69069 -0.01064 0.00000 -0.01853 -0.01835 -2.70904 D26 2.83359 0.00679 0.00000 -0.02030 -0.02055 2.81304 D27 0.03841 -0.00024 0.00000 -0.01751 -0.01753 0.02088 D28 -0.37218 0.00460 0.00000 -0.02017 -0.02028 -0.39246 D29 3.11582 -0.00243 0.00000 -0.01738 -0.01726 3.09856 D30 -1.96483 0.00242 0.00000 -0.01996 -0.01983 -1.98466 D31 1.11261 0.00022 0.00000 -0.02016 -0.01988 1.09273 D32 1.72423 -0.00875 0.00000 -0.07586 -0.07603 1.64821 D33 -3.14151 0.00002 0.00000 -0.08418 -0.08418 3.05750 D34 -0.61874 0.00027 0.00000 -0.07393 -0.07405 -0.69279 D35 -0.79855 -0.00901 0.00000 -0.06546 -0.06551 -0.86406 D36 0.61890 -0.00024 0.00000 -0.07378 -0.07366 0.54524 D37 -3.14152 0.00001 0.00000 -0.06353 -0.06353 3.07814 D38 3.14153 -0.00002 0.00000 -0.06720 -0.06719 3.07434 D39 -1.72421 0.00874 0.00000 -0.07553 -0.07535 -1.79956 D40 0.79856 0.00899 0.00000 -0.06527 -0.06522 0.73334 D41 -1.11264 -0.00023 0.00000 -0.02011 -0.02038 -1.13302 D42 1.96477 -0.00241 0.00000 -0.01999 -0.02011 1.94466 Item Value Threshold Converged? Maximum Force 0.027853 0.000450 NO RMS Force 0.008197 0.000300 NO Maximum Displacement 0.093128 0.001800 NO RMS Displacement 0.034193 0.001200 NO Predicted change in Energy= 1.749551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415054 0.327662 -0.785791 2 1 0 -0.483881 0.522448 0.286524 3 1 0 0.573241 0.490171 -1.193655 4 6 0 -1.452037 -0.397241 -1.292411 5 1 0 -2.388038 -0.438955 -0.733481 6 6 0 -1.391012 -1.032826 -2.543338 7 1 0 -0.555951 -1.085121 -3.245271 8 1 0 -2.045539 -1.907297 -2.603353 9 6 0 -1.837119 2.290115 -2.395612 10 1 0 -2.709633 2.327809 -1.739821 11 1 0 -1.190982 3.165458 -2.281638 12 6 0 -1.707590 1.674845 -3.651470 13 1 0 -0.754125 1.756617 -4.175365 14 6 0 -2.699647 0.921801 -4.204832 15 1 0 -2.602565 0.780948 -5.283366 16 1 0 -3.694000 0.693878 -3.818975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092034 0.000000 3 H 1.081429 1.819197 0.000000 4 C 1.362895 2.067895 2.213370 0.000000 5 H 2.117334 2.364428 3.137549 1.090981 0.000000 6 C 2.427425 3.354085 2.828331 1.404461 2.149960 7 H 2.839867 3.881114 2.822366 2.256061 3.175400 8 H 3.310144 4.085808 3.820093 2.085925 2.402032 9 C 2.909470 3.485650 3.239496 2.930396 3.242532 10 H 3.189962 3.509897 3.801641 3.034406 2.961609 11 H 3.300411 3.752459 3.384280 3.706689 4.101405 12 C 3.420185 4.281738 3.556192 3.150239 3.666854 13 H 3.694062 4.637312 3.500912 3.665735 4.397360 14 C 4.154782 5.024080 4.468254 3.431997 3.741529 15 H 5.021837 5.964840 5.186139 4.317356 4.715468 16 H 4.481720 5.214344 5.014295 3.549714 3.536824 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 H 1.093941 1.818489 0.000000 9 C 3.356005 3.708844 4.207714 0.000000 10 H 3.698415 4.307298 4.372966 1.092137 0.000000 11 H 4.211186 4.404460 5.154281 1.093942 1.817009 12 C 2.942730 3.018059 3.747599 1.404462 2.254962 13 H 3.293954 2.996635 4.190852 2.150585 3.175239 14 C 2.879871 3.089325 3.316081 2.426832 2.837823 15 H 3.502198 3.438702 3.836588 3.347030 3.867939 16 H 3.148414 3.652578 3.310781 2.832304 2.821630 11 12 13 14 15 11 H 0.000000 12 C 2.089318 0.000000 13 H 2.400391 1.090985 0.000000 14 C 3.317943 1.362887 2.117272 0.000000 15 H 4.085196 2.064732 2.365655 1.092016 0.000000 16 H 3.838908 2.221752 3.146315 1.090676 1.828456 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 -1.915252 -0.766171 -0.264132 2 1 0 -2.613993 -1.397620 0.288655 3 1 0 -1.910260 -0.953818 -1.329145 4 6 0 -1.481497 0.327283 0.424124 5 1 0 -1.562396 0.330923 1.512095 6 6 0 -0.864393 1.421183 -0.204428 7 1 0 -0.681084 1.586100 -1.268369 8 1 0 -1.000165 2.355492 0.348148 9 6 0 0.871555 -1.412112 0.266413 10 1 0 0.731141 -1.535101 1.342481 11 1 0 0.969616 -2.369337 -0.253984 12 6 0 1.475627 -0.349468 -0.425249 13 1 0 1.542881 -0.407426 -1.512615 14 6 0 1.913391 0.778753 0.201602 15 1 0 2.632911 1.359823 -0.379042 16 1 0 1.894761 1.034154 1.261790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7556687 2.4481274 1.8377841 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8047462792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573977. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.489617656 A.U. after 17 cycles Convg = 0.2173D-08 -V/T = 2.0106 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006463592 0.020864165 0.025626286 2 1 0.001423978 0.011927182 -0.002544023 3 1 -0.001383791 -0.005401938 -0.009945430 4 6 0.012308661 -0.013223570 -0.037540991 5 1 0.004342518 -0.006853265 0.002057026 6 6 -0.022824515 -0.020831200 0.004125901 7 1 0.002039178 0.007650078 0.011030637 8 1 -0.004124277 0.006120366 -0.010240266 9 6 0.025204443 0.021197783 -0.006732122 10 1 -0.000871575 -0.008807791 -0.009911588 11 1 0.003119072 -0.006088012 0.009436839 12 6 -0.013223683 0.014878296 0.039845132 13 1 -0.004503614 0.006898612 -0.002044541 14 6 -0.000630528 -0.022612633 -0.022295130 15 1 -0.000788136 -0.013651809 0.002079906 16 1 0.006375863 0.007933734 0.007052365 ------------------------------------------------------------------- Cartesian Forces: Max 0.039845132 RMS 0.013984846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029231229 RMS 0.008177115 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 --- 0.00442 0.00743 0.01053 0.01738 0.01865 Eigenvalues --- 0.01983 0.02354 0.02355 0.02532 0.02543 Eigenvalues --- 0.02767 0.03048 0.03527 0.03795 0.06736 Eigenvalues --- 0.06998 0.09590 0.10297 0.10610 0.11082 Eigenvalues --- 0.11306 0.12024 0.13619 0.13763 0.15961 Eigenvalues --- 0.15968 0.16920 0.21270 0.34437 0.34438 Eigenvalues --- 0.34438 0.34439 0.34441 0.34441 0.34445 Eigenvalues --- 0.34598 0.34599 0.36087 0.43500 0.46506 Eigenvalues --- 0.49078 0.491301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00095 -0.00129 0.01168 -0.00044 -0.01335 R6 R7 R8 R9 R10 1 0.00167 -0.00059 0.00744 -0.00179 0.00126 R11 R12 R13 R14 R15 1 0.01173 -0.00008 -0.01093 -0.00044 0.00124 R16 A1 A2 A3 A4 1 -0.15895 0.00352 -0.02855 0.01193 -0.00307 A5 A6 A7 A8 A9 1 0.00678 -0.00488 0.00355 0.02290 -0.00135 A10 A11 A12 A13 A14 1 -0.00409 -0.04102 0.01913 0.04247 -0.00712 A15 A16 A17 A18 A19 1 -0.03679 0.00862 0.00453 -0.02338 0.00500 A20 A21 A22 A23 A24 1 -0.00538 0.00003 0.02580 -0.00797 -0.00686 A25 A26 A27 A28 A29 1 -0.00462 0.02301 0.00624 0.00484 0.00665 A30 D1 D2 D3 D4 1 -0.02375 0.08065 0.05854 0.03194 0.00982 D5 D6 D7 D8 D9 1 0.04730 0.09890 0.11193 0.02533 0.07694 D10 D11 D12 D13 D14 1 0.08997 0.14799 0.22736 0.15864 0.11957 D15 D16 D17 D18 D19 1 0.19894 0.13022 0.17161 0.25098 0.18226 D20 D21 D22 D23 D24 1 0.06328 0.05689 0.03822 0.03183 0.06091 D25 D26 D27 D28 D29 1 0.05452 0.06875 0.02952 0.06251 0.02328 D30 D31 D32 D33 D34 1 0.06667 0.04455 0.26932 0.31583 0.25921 D35 D36 D37 D38 D39 1 0.21991 0.26643 0.20980 0.22991 0.27643 D40 D41 D42 1 0.21980 0.05664 0.05040 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00175 0.00095 0.00547 0.00442 2 R2 -0.00246 -0.00129 -0.02227 0.00743 3 R3 0.03625 0.01168 0.00155 0.01053 4 R4 -0.00008 -0.00044 0.00798 0.01738 5 R5 -0.03570 -0.01335 -0.00301 0.01865 6 R6 -0.00148 0.00167 -0.00504 0.01983 7 R7 -0.00180 -0.00059 0.01019 0.02354 8 R8 0.63909 0.00744 -0.00044 0.02355 9 R9 -0.00148 -0.00179 0.01272 0.02532 10 R10 -0.00180 0.00126 -0.00075 0.02543 11 R11 -0.03719 0.01173 0.00881 0.02767 12 R12 -0.00008 -0.00008 -0.00028 0.03048 13 R13 0.03454 -0.01093 -0.00875 0.03527 14 R14 0.00174 -0.00044 -0.00012 0.03795 15 R15 0.00114 0.00124 0.00404 0.06736 16 R16 -0.64108 -0.15895 0.01601 0.06998 17 A1 -0.00974 0.00352 -0.00576 0.09590 18 A2 -0.00981 -0.02855 0.00012 0.10297 19 A3 0.00237 0.01193 0.00099 0.10610 20 A4 -0.00682 -0.00307 -0.00609 0.11082 21 A5 0.00886 0.00678 0.00034 0.11306 22 A6 -0.00232 -0.00488 -0.01010 0.12024 23 A7 0.01128 0.00355 -0.03091 0.13619 24 A8 0.01177 0.02290 -0.00210 0.13763 25 A9 -0.09664 -0.00135 -0.00025 0.15961 26 A10 0.00983 -0.00409 -0.00153 0.15968 27 A11 -0.00150 -0.04102 0.00135 0.16920 28 A12 0.02806 0.01913 0.04129 0.21270 29 A13 -0.00258 0.04247 0.00006 0.34437 30 A14 0.02901 -0.00712 0.00021 0.34438 31 A15 -0.09473 -0.03679 -0.00076 0.34438 32 A16 0.01026 0.00862 -0.00858 0.34439 33 A17 0.01210 0.00453 -0.00204 0.34441 34 A18 0.01031 -0.02338 -0.00166 0.34441 35 A19 -0.00476 0.00500 0.00418 0.34445 36 A20 0.01389 -0.00538 -0.00010 0.34598 37 A21 -0.00938 0.00003 -0.00349 0.34599 38 A22 -0.01109 0.02580 0.00167 0.36087 39 A23 0.00314 -0.00797 0.02133 0.43500 40 A24 -0.00949 -0.00686 0.03376 0.46506 41 A25 -0.01475 -0.00462 0.00152 0.49078 42 A26 -0.00096 0.02301 -0.00343 0.49130 43 A27 0.07549 0.00624 0.000001000.00000 44 A28 0.07475 0.00484 0.000001000.00000 45 A29 -0.01469 0.00665 0.000001000.00000 46 A30 0.00021 -0.02375 0.000001000.00000 47 D1 0.05657 0.08065 0.000001000.00000 48 D2 0.05135 0.05854 0.000001000.00000 49 D3 -0.00878 0.03194 0.000001000.00000 50 D4 -0.01401 0.00982 0.000001000.00000 51 D5 -0.00951 0.04730 0.000001000.00000 52 D6 0.06949 0.09890 0.000001000.00000 53 D7 0.09129 0.11193 0.000001000.00000 54 D8 -0.01487 0.02533 0.000001000.00000 55 D9 0.06413 0.07694 0.000001000.00000 56 D10 0.08593 0.08997 0.000001000.00000 57 D11 0.03371 0.14799 0.000001000.00000 58 D12 0.08891 0.22736 0.000001000.00000 59 D13 -0.00411 0.15864 0.000001000.00000 60 D14 -0.00245 0.11957 0.000001000.00000 61 D15 0.05275 0.19894 0.000001000.00000 62 D16 -0.04027 0.13022 0.000001000.00000 63 D17 -0.05869 0.17161 0.000001000.00000 64 D18 -0.00349 0.25098 0.000001000.00000 65 D19 -0.09651 0.18226 0.000001000.00000 66 D20 -0.08829 0.06328 0.000001000.00000 67 D21 -0.09334 0.05689 0.000001000.00000 68 D22 0.01271 0.03822 0.000001000.00000 69 D23 0.00766 0.03183 0.000001000.00000 70 D24 -0.06606 0.06091 0.000001000.00000 71 D25 -0.07112 0.05452 0.000001000.00000 72 D26 -0.05348 0.06875 0.000001000.00000 73 D27 0.01155 0.02952 0.000001000.00000 74 D28 -0.05838 0.06251 0.000001000.00000 75 D29 0.00665 0.02328 0.000001000.00000 76 D30 0.08327 0.06667 0.000001000.00000 77 D31 0.07805 0.04455 0.000001000.00000 78 D32 -0.09483 0.26932 0.000001000.00000 79 D33 -0.00436 0.31583 0.000001000.00000 80 D34 -0.05533 0.25921 0.000001000.00000 81 D35 -0.04243 0.21991 0.000001000.00000 82 D36 0.04804 0.26643 0.000001000.00000 83 D37 -0.00293 0.20980 0.000001000.00000 84 D38 -0.00229 0.22991 0.000001000.00000 85 D39 0.08818 0.27643 0.000001000.00000 86 D40 0.03721 0.21980 0.000001000.00000 87 D41 -0.08071 0.05664 0.000001000.00000 88 D42 -0.08561 0.05040 0.000001000.00000 RFO step: Lambda0=8.103307921D-03 Lambda=-3.85199974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.184 Iteration 1 RMS(Cart)= 0.03447250 RMS(Int)= 0.00045623 Iteration 2 RMS(Cart)= 0.00051742 RMS(Int)= 0.00010640 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 -0.00046 0.00000 -0.00039 -0.00039 2.06325 R2 2.04360 0.00167 0.00000 0.00110 0.00110 2.04470 R3 2.57550 0.02605 0.00000 0.00686 0.00705 2.58255 R4 2.06166 -0.00241 0.00000 -0.00108 -0.00108 2.06057 R5 2.65405 -0.00243 0.00000 0.00236 0.00250 2.65655 R6 2.06385 -0.00589 0.00000 -0.00334 -0.00334 2.06051 R7 2.06725 -0.00186 0.00000 -0.00062 -0.00062 2.06663 R8 6.34193 -0.00181 0.00000 -0.00209 -0.00216 6.33977 R9 2.06384 -0.00556 0.00000 -0.00223 -0.00223 2.06161 R10 2.06725 -0.00205 0.00000 -0.00121 -0.00121 2.06604 R11 2.65405 -0.00601 0.00000 -0.00580 -0.00567 2.64838 R12 2.06166 -0.00244 0.00000 -0.00120 -0.00120 2.06047 R13 2.57548 0.02923 0.00000 0.01413 0.01433 2.58981 R14 2.06361 -0.00036 0.00000 0.00003 0.00003 2.06364 R15 2.06108 -0.00498 0.00000 -0.00277 -0.00277 2.05831 R16 7.85140 -0.01713 0.00000 -0.03511 -0.03528 7.81612 A1 1.98355 0.00348 0.00000 0.00247 0.00242 1.98597 A2 1.99537 0.00983 0.00000 0.01984 0.01976 2.01512 A3 2.25890 -0.01167 0.00000 -0.01688 -0.01691 2.24199 A4 2.07451 -0.00937 0.00000 -0.00659 -0.00665 2.06785 A5 2.13972 0.01933 0.00000 0.01302 0.01316 2.15288 A6 2.06722 -0.01005 0.00000 -0.00641 -0.00648 2.06074 A7 2.24894 -0.01066 0.00000 -0.01437 -0.01428 2.23466 A8 1.96559 0.01087 0.00000 0.00805 0.00790 1.97349 A9 1.05518 -0.00946 0.00000 -0.01178 -0.01163 1.04355 A10 1.96486 0.00315 0.00000 0.00606 0.00610 1.97096 A11 1.74908 -0.00569 0.00000 0.00594 0.00595 1.75503 A12 2.36654 0.00384 0.00000 -0.00593 -0.00603 2.36051 A13 1.73838 -0.00672 0.00000 -0.01942 -0.01960 1.71879 A14 2.37224 0.00456 0.00000 0.00210 0.00191 2.37415 A15 1.06399 -0.00957 0.00000 -0.00136 -0.00117 1.06282 A16 1.96243 0.00338 0.00000 0.00239 0.00237 1.96480 A17 2.24687 -0.01145 0.00000 -0.01489 -0.01501 2.23186 A18 1.97059 0.01156 0.00000 0.02211 0.02199 1.99258 A19 2.06822 -0.01020 0.00000 -0.00955 -0.00965 2.05856 A20 2.13884 0.01926 0.00000 0.01688 0.01708 2.15592 A21 2.07441 -0.00916 0.00000 -0.00756 -0.00767 2.06675 A22 1.99058 0.00889 0.00000 0.00327 0.00316 1.99374 A23 2.25938 -0.01088 0.00000 -0.01051 -0.01046 2.24893 A24 1.98614 0.00347 0.00000 0.00543 0.00544 1.99159 A25 2.41568 -0.00089 0.00000 -0.00255 -0.00265 2.41303 A26 1.74230 -0.00294 0.00000 -0.01257 -0.01281 1.72949 A27 0.86556 -0.00795 0.00000 -0.00214 -0.00181 0.86375 A28 0.85613 -0.00700 0.00000 -0.00102 -0.00083 0.85531 A29 2.41197 -0.00128 0.00000 -0.00584 -0.00588 2.40609 A30 1.75208 -0.00264 0.00000 0.00145 0.00146 1.75354 D1 0.35185 -0.00462 0.00000 -0.03383 -0.03382 0.31803 D2 -2.85395 -0.00668 0.00000 -0.03370 -0.03361 -2.88755 D3 -3.13329 0.00278 0.00000 -0.01220 -0.01236 3.13753 D4 -0.05590 0.00071 0.00000 -0.01207 -0.01215 -0.06805 D5 0.04676 0.00082 0.00000 -0.00568 -0.00573 0.04103 D6 2.67233 0.01061 0.00000 -0.00341 -0.00354 2.66879 D7 -1.32797 0.01023 0.00000 -0.01408 -0.01437 -1.34234 D8 3.12440 -0.00121 0.00000 -0.00556 -0.00553 3.11887 D9 -0.53322 0.00858 0.00000 -0.00329 -0.00333 -0.53655 D10 1.74967 0.00819 0.00000 -0.01397 -0.01416 1.73551 D11 -0.94434 -0.00652 0.00000 -0.05115 -0.05112 -0.99546 D12 1.44648 -0.00507 0.00000 -0.07649 -0.07658 1.36990 D13 3.08399 0.00071 0.00000 -0.04531 -0.04534 3.03865 D14 3.08575 0.00049 0.00000 -0.03352 -0.03344 3.05231 D15 -0.80662 0.00194 0.00000 -0.05887 -0.05890 -0.86552 D16 0.83089 0.00772 0.00000 -0.02769 -0.02767 0.80323 D17 0.67967 -0.00138 0.00000 -0.04757 -0.04746 0.63221 D18 3.07049 0.00008 0.00000 -0.07292 -0.07292 2.99757 D19 -1.57518 0.00586 0.00000 -0.04174 -0.04168 -1.61686 D20 -1.79191 -0.00861 0.00000 -0.03095 -0.03092 -1.82283 D21 1.28599 -0.01082 0.00000 -0.03564 -0.03554 1.25045 D22 3.12262 0.00187 0.00000 -0.01191 -0.01205 3.11057 D23 -0.08267 -0.00034 0.00000 -0.01660 -0.01667 -0.09934 D24 0.49624 -0.00837 0.00000 -0.03678 -0.03671 0.45953 D25 -2.70904 -0.01059 0.00000 -0.04147 -0.04133 -2.75037 D26 2.81304 0.00687 0.00000 -0.00302 -0.00312 2.80992 D27 0.02088 0.00019 0.00000 0.00200 0.00195 0.02283 D28 -0.39246 0.00462 0.00000 -0.00779 -0.00782 -0.40028 D29 3.09856 -0.00206 0.00000 -0.00277 -0.00275 3.09581 D30 -1.98466 0.00237 0.00000 -0.01604 -0.01610 -2.00076 D31 1.09273 0.00031 0.00000 -0.01592 -0.01588 1.07685 D32 1.64821 -0.00834 0.00000 -0.10235 -0.10237 1.54583 D33 3.05750 0.00044 0.00000 -0.09144 -0.09145 2.96605 D34 -0.69279 0.00058 0.00000 -0.08623 -0.08626 -0.77905 D35 -0.86406 -0.00867 0.00000 -0.07649 -0.07642 -0.94048 D36 0.54524 0.00010 0.00000 -0.06558 -0.06550 0.47974 D37 3.07814 0.00025 0.00000 -0.06037 -0.06031 3.01783 D38 3.07434 0.00044 0.00000 -0.06629 -0.06625 3.00809 D39 -1.79956 0.00921 0.00000 -0.05537 -0.05532 -1.85488 D40 0.73334 0.00935 0.00000 -0.05017 -0.05013 0.68321 D41 -1.13302 -0.00023 0.00000 -0.01317 -0.01327 -1.14629 D42 1.94466 -0.00248 0.00000 -0.01794 -0.01797 1.92669 Item Value Threshold Converged? Maximum Force 0.029231 0.000450 NO RMS Force 0.008177 0.000300 NO Maximum Displacement 0.107213 0.001800 NO RMS Displacement 0.034475 0.001200 NO Predicted change in Energy=-5.078059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398229 0.331645 -0.804037 2 1 0 -0.451767 0.570720 0.259946 3 1 0 0.587096 0.462171 -1.231635 4 6 0 -1.451274 -0.385319 -1.298740 5 1 0 -2.378717 -0.409551 -0.725807 6 6 0 -1.426932 -1.033777 -2.545794 7 1 0 -0.601396 -1.094362 -3.255538 8 1 0 -2.092335 -1.900476 -2.591250 9 6 0 -1.851796 2.289916 -2.379501 10 1 0 -2.737352 2.307219 -1.742570 11 1 0 -1.206571 3.158876 -2.224903 12 6 0 -1.706237 1.683233 -3.634430 13 1 0 -0.749933 1.792061 -4.146786 14 6 0 -2.670627 0.899996 -4.212940 15 1 0 -2.557753 0.773561 -5.291739 16 1 0 -3.660105 0.644399 -3.836132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091826 0.000000 3 H 1.082009 1.820943 0.000000 4 C 1.366628 2.083873 2.208550 0.000000 5 H 2.116087 2.376084 3.132381 1.090408 0.000000 6 C 2.440558 3.376024 2.832169 1.405786 2.146604 7 H 2.843348 3.892752 2.816290 2.248131 3.166603 8 H 3.323626 4.114316 3.822303 2.092186 2.405151 9 C 2.903406 3.447085 3.256754 2.912961 3.209279 10 H 3.202379 3.499914 3.836302 3.016743 2.922886 11 H 3.265809 3.666436 3.387631 3.671372 4.044117 12 C 3.398352 4.239994 3.538897 3.130393 3.645828 13 H 3.664762 4.582561 3.471939 3.652975 4.382138 14 C 4.136114 5.003846 4.437638 3.410487 3.736339 15 H 4.999831 5.941173 5.145045 4.302481 4.720122 16 H 4.464443 5.203530 4.985512 3.518183 3.525179 6 7 8 9 10 6 C 0.000000 7 H 1.090374 0.000000 8 H 1.093615 1.820438 0.000000 9 C 3.354862 3.712718 4.202628 0.000000 10 H 3.677584 4.292100 4.340622 1.090958 0.000000 11 H 4.210685 4.417971 5.149352 1.093301 1.816936 12 C 2.940286 3.013181 3.752368 1.401464 2.243143 13 H 3.317659 3.024537 4.225702 2.141322 3.161562 14 C 2.840006 3.029158 3.287392 2.442102 2.843845 15 H 3.476413 3.385644 3.828803 3.358399 3.870525 16 H 3.077062 3.565961 3.237904 2.845959 2.828329 11 12 13 14 15 11 H 0.000000 12 C 2.100941 0.000000 13 H 2.402152 1.090352 0.000000 14 C 3.346384 1.370468 2.118778 0.000000 15 H 4.113503 2.073465 2.369910 1.092032 0.000000 16 H 3.865033 2.222040 3.143682 1.089211 1.830479 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 -1.910064 -0.755773 -0.287576 2 1 0 -2.590236 -1.420393 0.248828 3 1 0 -1.904669 -0.908818 -1.358693 4 6 0 -1.469921 0.328522 0.418293 5 1 0 -1.557261 0.311829 1.505070 6 6 0 -0.841248 1.435558 -0.177923 7 1 0 -0.650420 1.609832 -1.237229 8 1 0 -0.975531 2.361241 0.388712 9 6 0 0.856594 -1.419740 0.290803 10 1 0 0.724058 -1.510414 1.369877 11 1 0 0.915805 -2.390893 -0.207856 12 6 0 1.464263 -0.373572 -0.416565 13 1 0 1.535677 -0.463646 -1.500841 14 6 0 1.900934 0.784586 0.171799 15 1 0 2.625272 1.344354 -0.423624 16 1 0 1.873956 1.069418 1.222763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7147326 2.4847088 1.8501529 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0341123924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573831. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.494747601 A.U. after 14 cycles Convg = 0.4671D-08 -V/T = 2.0107 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008456693 0.018210608 0.020609485 2 1 0.000816859 0.009857155 -0.003151816 3 1 -0.001592360 -0.004586798 -0.009125954 4 6 0.012545459 -0.012125147 -0.032464137 5 1 0.003565441 -0.006458745 0.002281840 6 6 -0.020049676 -0.017652216 0.004201118 7 1 0.002892834 0.006399925 0.010041281 8 1 -0.004175314 0.006278302 -0.009740674 9 6 0.022479226 0.019025040 -0.007306235 10 1 -0.000734583 -0.008332273 -0.008366027 11 1 0.002767322 -0.006221126 0.007554376 12 6 -0.014252308 0.013829210 0.035220649 13 1 -0.004001917 0.006326138 -0.002605557 14 6 0.003354393 -0.018965322 -0.016179709 15 1 -0.000023667 -0.013636509 0.002406042 16 1 0.004864983 0.008051757 0.006625318 ------------------------------------------------------------------- Cartesian Forces: Max 0.035220649 RMS 0.012342497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024007250 RMS 0.007116205 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 --- 0.00338 0.00726 0.01054 0.01756 0.01907 Eigenvalues --- 0.01990 0.02344 0.02356 0.02522 0.02576 Eigenvalues --- 0.02774 0.03099 0.03526 0.03777 0.06663 Eigenvalues --- 0.06952 0.09491 0.10254 0.10578 0.11009 Eigenvalues --- 0.11393 0.12064 0.13573 0.13769 0.15960 Eigenvalues --- 0.15969 0.17010 0.21336 0.34437 0.34437 Eigenvalues --- 0.34438 0.34438 0.34441 0.34441 0.34451 Eigenvalues --- 0.34598 0.34601 0.36087 0.43506 0.46531 Eigenvalues --- 0.49078 0.491391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00595 -0.00296 0.01931 -0.00323 -0.00897 R6 R7 R8 R9 R10 1 -0.00033 0.00354 0.03844 -0.00353 0.00583 R11 R12 R13 R14 R15 1 0.02902 -0.00345 -0.00812 0.00399 0.00003 R16 A1 A2 A3 A4 1 0.15881 -0.01451 -0.02401 0.02430 -0.00214 A5 A6 A7 A8 A9 1 0.00901 -0.00755 0.01832 0.01949 0.01521 A10 A11 A12 A13 A14 1 -0.01341 -0.05008 0.02407 0.06580 -0.01875 A15 A16 A17 A18 A19 1 0.00301 -0.00926 0.00665 -0.02992 -0.00508 A20 A21 A22 A23 A24 1 -0.00168 0.00759 0.03156 0.00374 -0.01485 A25 A26 A27 A28 A29 1 -0.00393 0.03368 0.01565 -0.03470 0.02176 A30 D1 D2 D3 D4 1 -0.01841 0.08287 0.06972 0.02343 0.01027 D5 D6 D7 D8 D9 1 0.02729 0.07964 0.10070 0.01437 0.06672 D10 D11 D12 D13 D14 1 0.08778 0.14004 0.20582 0.17215 0.09207 D15 D16 D17 D18 D19 1 0.15785 0.12418 0.17177 0.23755 0.20388 D20 D21 D22 D23 D24 1 0.11181 0.12643 0.01727 0.03190 0.10100 D25 D26 D27 D28 D29 1 0.11563 0.04756 -0.02206 0.06178 -0.00784 D30 D31 D32 D33 D34 1 0.07294 0.05978 0.28402 0.27536 0.24036 D35 D36 D37 D38 D39 1 0.25497 0.24631 0.21131 0.26390 0.25524 D40 D41 D42 1 0.22024 0.05939 0.07361 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00173 0.00595 -0.00323 0.00338 2 R2 -0.00241 -0.00296 -0.02297 0.00726 3 R3 0.03779 0.01931 0.00222 0.01054 4 R4 -0.00013 -0.00323 0.00674 0.01756 5 R5 -0.03491 -0.00897 -0.00256 0.01907 6 R6 -0.00163 -0.00033 -0.00573 0.01990 7 R7 -0.00182 0.00354 0.01030 0.02344 8 R8 0.63926 0.03844 0.00067 0.02356 9 R9 -0.00158 -0.00353 0.00787 0.02522 10 R10 -0.00185 0.00583 -0.00886 0.02576 11 R11 -0.03793 0.02902 0.00806 0.02774 12 R12 -0.00014 -0.00345 -0.00061 0.03099 13 R13 0.03437 -0.00812 -0.00787 0.03526 14 R14 0.00174 0.00399 0.00044 0.03777 15 R15 0.00101 0.00003 0.00513 0.06663 16 R16 -0.64295 0.15881 0.01410 0.06952 17 A1 -0.01012 -0.01451 -0.00487 0.09491 18 A2 -0.00725 -0.02401 -0.00082 0.10254 19 A3 0.00147 0.02430 -0.00176 0.10578 20 A4 -0.00591 -0.00214 -0.00590 0.11009 21 A5 0.00707 0.00901 -0.00123 0.11393 22 A6 -0.00144 -0.00755 -0.00932 0.12064 23 A7 0.01024 0.01832 -0.02742 0.13573 24 A8 0.01203 0.01949 -0.00254 0.13769 25 A9 -0.09699 0.01521 0.00039 0.15960 26 A10 0.01038 -0.01341 -0.00089 0.15969 27 A11 -0.00188 -0.05008 0.00279 0.17010 28 A12 0.02709 0.02407 0.03411 0.21336 29 A13 -0.00334 0.06580 -0.00724 0.34437 30 A14 0.02931 -0.01875 0.00000 0.34437 31 A15 -0.09350 0.00301 -0.00120 0.34438 32 A16 0.01114 -0.00926 -0.00071 0.34438 33 A17 0.01090 0.00665 -0.00084 0.34441 34 A18 0.00911 -0.02992 -0.00022 0.34441 35 A19 -0.00651 -0.00508 -0.00355 0.34451 36 A20 0.01695 -0.00168 -0.00008 0.34598 37 A21 -0.01070 0.00759 -0.00255 0.34601 38 A22 -0.01003 0.03156 0.00158 0.36087 39 A23 0.00211 0.00374 0.01566 0.43506 40 A24 -0.00974 -0.01485 0.02836 0.46531 41 A25 -0.01541 -0.00393 0.00232 0.49078 42 A26 -0.00169 0.03368 -0.00408 0.49139 43 A27 0.07556 0.01565 0.000001000.00000 44 A28 0.07394 -0.03470 0.000001000.00000 45 A29 -0.01464 0.02176 0.000001000.00000 46 A30 0.00092 -0.01841 0.000001000.00000 47 D1 0.05496 0.08287 0.000001000.00000 48 D2 0.04977 0.06972 0.000001000.00000 49 D3 -0.00927 0.02343 0.000001000.00000 50 D4 -0.01446 0.01027 0.000001000.00000 51 D5 -0.00934 0.02729 0.000001000.00000 52 D6 0.06879 0.07964 0.000001000.00000 53 D7 0.08895 0.10070 0.000001000.00000 54 D8 -0.01467 0.01437 0.000001000.00000 55 D9 0.06346 0.06672 0.000001000.00000 56 D10 0.08362 0.08778 0.000001000.00000 57 D11 0.03093 0.14004 0.000001000.00000 58 D12 0.08403 0.20582 0.000001000.00000 59 D13 -0.00788 0.17215 0.000001000.00000 60 D14 -0.00353 0.09207 0.000001000.00000 61 D15 0.04957 0.15785 0.000001000.00000 62 D16 -0.04234 0.12418 0.000001000.00000 63 D17 -0.05986 0.17177 0.000001000.00000 64 D18 -0.00676 0.23755 0.000001000.00000 65 D19 -0.09867 0.20388 0.000001000.00000 66 D20 -0.08750 0.11181 0.000001000.00000 67 D21 -0.09259 0.12643 0.000001000.00000 68 D22 0.01176 0.01727 0.000001000.00000 69 D23 0.00667 0.03190 0.000001000.00000 70 D24 -0.06748 0.10100 0.000001000.00000 71 D25 -0.07258 0.11563 0.000001000.00000 72 D26 -0.05306 0.04756 0.000001000.00000 73 D27 0.01114 -0.02206 0.000001000.00000 74 D28 -0.05801 0.06178 0.000001000.00000 75 D29 0.00619 -0.00784 0.000001000.00000 76 D30 0.08093 0.07294 0.000001000.00000 77 D31 0.07574 0.05978 0.000001000.00000 78 D32 -0.09839 0.28402 0.000001000.00000 79 D33 -0.00894 0.27536 0.000001000.00000 80 D34 -0.05889 0.24036 0.000001000.00000 81 D35 -0.04530 0.25497 0.000001000.00000 82 D36 0.04416 0.24631 0.000001000.00000 83 D37 -0.00580 0.21131 0.000001000.00000 84 D38 -0.00407 0.26390 0.000001000.00000 85 D39 0.08538 0.25524 0.000001000.00000 86 D40 0.03543 0.22024 0.000001000.00000 87 D41 -0.07982 0.05939 0.000001000.00000 88 D42 -0.08477 0.07361 0.000001000.00000 RFO step: Lambda0=5.337028187D-03 Lambda=-3.49747480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.167 Iteration 1 RMS(Cart)= 0.03632707 RMS(Int)= 0.00044826 Iteration 2 RMS(Cart)= 0.00054292 RMS(Int)= 0.00013875 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06325 -0.00095 0.00000 0.00131 0.00131 2.06456 R2 2.04470 0.00160 0.00000 -0.00020 -0.00020 2.04450 R3 2.58255 0.02042 0.00000 0.01287 0.01314 2.59570 R4 2.06057 -0.00169 0.00000 -0.00168 -0.00168 2.05889 R5 2.65655 -0.00224 0.00000 -0.00411 -0.00397 2.65258 R6 2.06051 -0.00470 0.00000 -0.00214 -0.00214 2.05836 R7 2.06663 -0.00203 0.00000 0.00015 0.00015 2.06678 R8 6.33977 -0.00129 0.00000 0.01151 0.01146 6.35123 R9 2.06161 -0.00442 0.00000 -0.00302 -0.00302 2.05860 R10 2.06604 -0.00224 0.00000 0.00075 0.00075 2.06678 R11 2.64838 -0.00748 0.00000 0.00540 0.00553 2.65391 R12 2.06047 -0.00166 0.00000 -0.00171 -0.00171 2.05876 R13 2.58981 0.02401 0.00000 0.00569 0.00596 2.59577 R14 2.06364 -0.00080 0.00000 0.00079 0.00079 2.06443 R15 2.05831 -0.00402 0.00000 -0.00175 -0.00175 2.05656 R16 7.81612 -0.01793 0.00000 -0.03582 -0.03604 7.78008 A1 1.98597 0.00351 0.00000 -0.00086 -0.00084 1.98513 A2 2.01512 0.00874 0.00000 0.00286 0.00275 2.01787 A3 2.24199 -0.01078 0.00000 -0.00461 -0.00459 2.23740 A4 2.06785 -0.00802 0.00000 -0.00654 -0.00669 2.06116 A5 2.15288 0.01648 0.00000 0.01422 0.01449 2.16737 A6 2.06074 -0.00854 0.00000 -0.00818 -0.00834 2.05241 A7 2.23466 -0.00929 0.00000 -0.00595 -0.00617 2.22849 A8 1.97349 0.00898 0.00000 0.01804 0.01784 1.99133 A9 1.04355 -0.00752 0.00000 -0.00602 -0.00578 1.03777 A10 1.97096 0.00317 0.00000 0.00042 0.00038 1.97134 A11 1.75503 -0.00501 0.00000 -0.01916 -0.01924 1.73579 A12 2.36051 0.00263 0.00000 0.00592 0.00578 2.36629 A13 1.71879 -0.00662 0.00000 0.01234 0.01245 1.73123 A14 2.37415 0.00405 0.00000 -0.00526 -0.00548 2.36868 A15 1.06282 -0.00843 0.00000 -0.01063 -0.01047 1.05235 A16 1.96480 0.00355 0.00000 0.00195 0.00196 1.96676 A17 2.23186 -0.01061 0.00000 -0.00957 -0.00948 2.22238 A18 1.99258 0.01016 0.00000 0.00445 0.00429 1.99687 A19 2.05856 -0.00814 0.00000 -0.00711 -0.00721 2.05135 A20 2.15592 0.01602 0.00000 0.01103 0.01122 2.16714 A21 2.06675 -0.00798 0.00000 -0.00404 -0.00412 2.06262 A22 1.99374 0.00703 0.00000 0.01781 0.01759 2.01133 A23 2.24893 -0.00943 0.00000 -0.00975 -0.00983 2.23910 A24 1.99159 0.00364 0.00000 -0.00113 -0.00114 1.99045 A25 2.41303 -0.00076 0.00000 -0.00499 -0.00504 2.40800 A26 1.72949 -0.00314 0.00000 0.00440 0.00439 1.73388 A27 0.86375 -0.00701 0.00000 0.00436 0.00459 0.86834 A28 0.85531 -0.00487 0.00000 -0.00765 -0.00724 0.84806 A29 2.40609 -0.00155 0.00000 0.00209 0.00215 2.40824 A30 1.75354 -0.00282 0.00000 -0.01022 -0.01051 1.74304 D1 0.31803 -0.00449 0.00000 0.01442 0.01446 0.33249 D2 -2.88755 -0.00632 0.00000 0.00456 0.00466 -2.88289 D3 3.13753 0.00238 0.00000 0.00423 0.00419 -3.14146 D4 -0.06805 0.00056 0.00000 -0.00564 -0.00561 -0.07366 D5 0.04103 0.00120 0.00000 0.01634 0.01638 0.05741 D6 2.66879 0.00956 0.00000 0.04635 0.04623 2.71502 D7 -1.34234 0.00850 0.00000 0.04556 0.04539 -1.29694 D8 3.11887 -0.00060 0.00000 0.00657 0.00668 3.12555 D9 -0.53655 0.00776 0.00000 0.03657 0.03652 -0.50002 D10 1.73551 0.00669 0.00000 0.03578 0.03569 1.77120 D11 -0.99546 -0.00549 0.00000 0.03464 0.03459 -0.96087 D12 1.36990 -0.00434 0.00000 0.05184 0.05178 1.42168 D13 3.03865 0.00085 0.00000 0.05047 0.05054 3.08919 D14 3.05231 0.00082 0.00000 0.02895 0.02883 3.08113 D15 -0.86552 0.00197 0.00000 0.04615 0.04602 -0.81950 D16 0.80323 0.00716 0.00000 0.04478 0.04477 0.84800 D17 0.63221 -0.00062 0.00000 0.05296 0.05297 0.68519 D18 2.99757 0.00054 0.00000 0.07015 0.07016 3.06774 D19 -1.61686 0.00572 0.00000 0.06879 0.06892 -1.54794 D20 -1.82283 -0.00785 0.00000 0.02025 0.02054 -1.80229 D21 1.25045 -0.00996 0.00000 0.01786 0.01826 1.26871 D22 3.11057 0.00175 0.00000 0.00477 0.00479 3.11535 D23 -0.09934 -0.00036 0.00000 0.00239 0.00251 -0.09683 D24 0.45953 -0.00768 0.00000 0.01145 0.01153 0.47106 D25 -2.75037 -0.00979 0.00000 0.00907 0.00925 -2.74112 D26 2.80992 0.00641 0.00000 0.02990 0.02981 2.83973 D27 0.02283 0.00085 0.00000 0.00498 0.00513 0.02796 D28 -0.40028 0.00429 0.00000 0.02740 0.02741 -0.37287 D29 3.09581 -0.00127 0.00000 0.00248 0.00273 3.09854 D30 -2.00076 0.00184 0.00000 0.02371 0.02368 -1.97708 D31 1.07685 0.00001 0.00000 0.01385 0.01388 1.09073 D32 1.54583 -0.00720 0.00000 0.06162 0.06159 1.60742 D33 2.96605 0.00115 0.00000 0.08230 0.08235 3.04840 D34 -0.77905 0.00077 0.00000 0.06094 0.06080 -0.71824 D35 -0.94048 -0.00749 0.00000 0.06317 0.06319 -0.87729 D36 0.47974 0.00086 0.00000 0.08386 0.08395 0.56369 D37 3.01783 0.00048 0.00000 0.06250 0.06240 3.08023 D38 3.00809 0.00067 0.00000 0.07696 0.07691 3.08499 D39 -1.85488 0.00902 0.00000 0.09765 0.09767 -1.75721 D40 0.68321 0.00864 0.00000 0.07629 0.07612 0.75933 D41 -1.14629 -0.00010 0.00000 0.02052 0.02055 -1.12574 D42 1.92669 -0.00223 0.00000 0.01802 0.01815 1.94484 Item Value Threshold Converged? Maximum Force 0.024007 0.000450 NO RMS Force 0.007116 0.000300 NO Maximum Displacement 0.119235 0.001800 NO RMS Displacement 0.036317 0.001200 NO Predicted change in Energy=-4.568296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430958 0.359479 -0.798807 2 1 0 -0.501752 0.585944 0.267633 3 1 0 0.553900 0.525267 -1.214839 4 6 0 -1.454073 -0.398406 -1.314147 5 1 0 -2.386311 -0.451600 -0.752759 6 6 0 -1.408090 -1.042158 -2.560662 7 1 0 -0.573248 -1.081851 -3.259164 8 1 0 -2.073317 -1.906499 -2.641617 9 6 0 -1.812728 2.289028 -2.372775 10 1 0 -2.687931 2.321755 -1.724964 11 1 0 -1.153983 3.151257 -2.235718 12 6 0 -1.705740 1.670762 -3.629203 13 1 0 -0.755189 1.758294 -4.154261 14 6 0 -2.691770 0.900989 -4.196677 15 1 0 -2.593025 0.736014 -5.272073 16 1 0 -3.679715 0.672039 -3.801822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092517 0.000000 3 H 1.081903 1.820935 0.000000 4 C 1.373583 2.092340 2.212463 0.000000 5 H 2.117398 2.381020 3.132511 1.089519 0.000000 6 C 2.454283 3.386948 2.849116 1.403685 2.138735 7 H 2.855002 3.901916 2.834176 2.241884 3.156973 8 H 3.350813 4.140752 3.853759 2.102376 2.404679 9 C 2.847774 3.404542 3.170583 2.910606 3.234886 10 H 3.130849 3.429702 3.741265 3.015037 2.954260 11 H 3.222034 3.643213 3.294675 3.679600 4.086365 12 C 3.369818 4.220397 3.499613 3.115170 3.638891 13 H 3.649778 4.581679 3.445907 3.634012 4.372002 14 C 4.117041 4.982519 4.423449 3.395483 3.712596 15 H 4.982612 5.923199 5.138940 4.271920 4.677324 16 H 4.435112 5.164042 4.963620 3.505405 3.497463 6 7 8 9 10 6 C 0.000000 7 H 1.089239 0.000000 8 H 1.093695 1.819786 0.000000 9 C 3.360927 3.699300 4.212200 0.000000 10 H 3.694901 4.290709 4.369912 1.089362 0.000000 11 H 4.213655 4.393620 5.156630 1.093695 1.817124 12 C 2.930923 2.999391 3.729241 1.404390 2.239334 13 H 3.287608 2.983408 4.178070 2.138635 3.155069 14 C 2.846085 3.049380 3.268438 2.454788 2.850956 15 H 3.452205 3.381706 3.764608 3.380332 3.886587 16 H 3.104711 3.608427 3.251992 2.853502 2.831702 11 12 13 14 15 11 H 0.000000 12 C 2.106681 0.000000 13 H 2.404203 1.089447 0.000000 14 C 3.357656 1.373620 2.118282 0.000000 15 H 4.138078 2.088073 2.381638 1.092449 0.000000 16 H 3.870211 2.218969 3.139589 1.088285 1.829379 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 -1.889410 -0.767748 -0.257063 2 1 0 -2.574561 -1.414242 0.296295 3 1 0 -1.874209 -0.959151 -1.321792 4 6 0 -1.462006 0.354116 0.410377 5 1 0 -1.554704 0.371908 1.495800 6 6 0 -0.834369 1.447618 -0.206597 7 1 0 -0.643113 1.593137 -1.268994 8 1 0 -0.937138 2.388739 0.341033 9 6 0 0.829771 -1.434187 0.264220 10 1 0 0.690228 -1.542096 1.339205 11 1 0 0.890639 -2.396491 -0.251953 12 6 0 1.453614 -0.372692 -0.411324 13 1 0 1.527974 -0.440461 -1.496116 14 6 0 1.900833 0.773659 0.199174 15 1 0 2.612332 1.364145 -0.382667 16 1 0 1.871956 1.029909 1.256466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6689759 2.5229931 1.8594298 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1876615974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573685. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.499407610 A.U. after 14 cycles Convg = 0.5241D-08 -V/T = 2.0108 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011386090 0.016546758 0.015840793 2 1 -0.000107263 0.009743774 -0.003800342 3 1 -0.001048789 -0.005038123 -0.008816034 4 6 0.013843702 -0.012136315 -0.030299641 5 1 0.003162474 -0.006171192 0.002979737 6 6 -0.018800635 -0.015711616 0.006099734 7 1 0.002944291 0.006246463 0.008876437 8 1 -0.003532309 0.006736030 -0.008116869 9 6 0.021233373 0.015847098 -0.007048731 10 1 -0.001809467 -0.007519216 -0.007659997 11 1 0.002646957 -0.006614850 0.007026898 12 6 -0.015068020 0.012245981 0.031086433 13 1 -0.003251223 0.006217406 -0.003120862 14 6 0.006443413 -0.015945442 -0.012968868 15 1 0.000415785 -0.011633936 0.003404248 16 1 0.004313801 0.007187181 0.006517065 ------------------------------------------------------------------- Cartesian Forces: Max 0.031086433 RMS 0.011334068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018888784 RMS 0.006327997 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 4 5 6 7 8 Eigenvalues --- -0.00179 0.00424 0.01049 0.01690 0.01929 Eigenvalues --- 0.01980 0.02163 0.02354 0.02488 0.02547 Eigenvalues --- 0.02710 0.03080 0.03522 0.03785 0.06541 Eigenvalues --- 0.06954 0.09456 0.10198 0.10557 0.10922 Eigenvalues --- 0.11296 0.12039 0.13031 0.13780 0.15954 Eigenvalues --- 0.15984 0.16918 0.21590 0.34410 0.34437 Eigenvalues --- 0.34438 0.34438 0.34441 0.34441 0.34520 Eigenvalues --- 0.34598 0.34662 0.36086 0.44018 0.46578 Eigenvalues --- 0.49004 0.490841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00821 -0.00223 -0.00733 -0.00535 0.04181 R6 R7 R8 R9 R10 1 -0.00350 0.00931 0.12389 -0.00277 0.00767 R11 R12 R13 R14 R15 1 -0.00404 -0.00535 0.02512 0.00949 -0.00408 R16 A1 A2 A3 A4 1 0.63409 -0.00529 0.00090 0.02196 0.01861 A5 A6 A7 A8 A9 1 -0.01217 -0.00210 0.00039 -0.03516 0.07673 A10 A11 A12 A13 A14 1 -0.02562 0.06833 -0.02977 -0.03174 0.01915 A15 A16 A17 A18 A19 1 0.01679 -0.01183 0.03493 -0.00848 -0.00238 A20 A21 A22 A23 A24 1 -0.00490 0.00892 -0.01835 0.02186 -0.02427 A25 A26 A27 A28 A29 1 0.04279 0.00738 -0.09653 0.03986 -0.00742 A30 D1 D2 D3 D4 1 0.03594 -0.01098 0.06030 0.05382 0.12510 D5 D6 D7 D8 D9 1 -0.07586 -0.23338 -0.24744 -0.00410 -0.16162 D10 D11 D12 D13 D14 1 -0.17568 -0.07560 -0.12610 -0.13161 -0.01405 D15 D16 D17 D18 D19 1 -0.06455 -0.07006 -0.03857 -0.08907 -0.09458 D20 D21 D22 D23 D24 1 -0.02908 -0.00089 0.02810 0.05629 -0.00197 D25 D26 D27 D28 D29 1 0.02622 -0.11400 -0.02983 -0.08607 -0.00190 D30 D31 D32 D33 D34 1 -0.07848 -0.00720 -0.08513 -0.06159 -0.05583 D35 D36 D37 D38 D39 1 -0.16121 -0.13767 -0.13191 -0.23955 -0.21601 D40 D41 D42 1 -0.21025 -0.11687 -0.08894 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00179 0.00821 -0.02480 -0.00179 2 R2 -0.00242 -0.00223 -0.01590 0.00424 3 R3 0.03723 -0.00733 0.00080 0.01049 4 R4 -0.00020 -0.00535 -0.00242 0.01690 5 R5 -0.03593 0.04181 0.00449 0.01929 6 R6 -0.00172 -0.00350 -0.00594 0.01980 7 R7 -0.00181 0.00931 -0.00581 0.02163 8 R8 0.64023 0.12389 0.00130 0.02354 9 R9 -0.00171 -0.00277 -0.00253 0.02488 10 R10 -0.00181 0.00767 0.00208 0.02547 11 R11 -0.03709 -0.00404 -0.00055 0.02710 12 R12 -0.00021 -0.00535 0.00849 0.03080 13 R13 0.03606 0.02512 -0.00665 0.03522 14 R14 0.00178 0.00949 0.00549 0.03785 15 R15 0.00094 -0.00408 0.00796 0.06541 16 R16 -0.64479 0.63409 -0.01088 0.06954 17 A1 -0.01069 -0.00529 -0.00453 0.09456 18 A2 -0.00618 0.00090 -0.00061 0.10198 19 A3 0.00049 0.02196 0.00154 0.10557 20 A4 -0.00716 0.01861 -0.00628 0.10922 21 A5 0.01026 -0.01217 -0.00070 0.11296 22 A6 -0.00343 -0.00210 -0.01122 0.12039 23 A7 0.00904 0.00039 -0.02075 0.13031 24 A8 0.01102 -0.03516 -0.00203 0.13780 25 A9 -0.09569 0.07673 -0.00002 0.15954 26 A10 0.01072 -0.02562 0.00060 0.15984 27 A11 -0.00183 0.06833 0.00271 0.16918 28 A12 0.02708 -0.02977 0.02803 0.21590 29 A13 -0.00326 -0.03174 -0.00615 0.34410 30 A14 0.02810 0.01915 -0.00022 0.34437 31 A15 -0.09375 0.01679 0.00019 0.34438 32 A16 0.01133 -0.01183 -0.00009 0.34438 33 A17 0.01033 0.03493 -0.00008 0.34441 34 A18 0.00962 -0.00848 0.00008 0.34441 35 A19 -0.00537 -0.00238 -0.00181 0.34520 36 A20 0.01430 -0.00490 -0.00005 0.34598 37 A21 -0.00921 0.00892 -0.00311 0.34662 38 A22 -0.00820 -0.01835 0.00134 0.36086 39 A23 0.00204 0.02186 0.01016 0.44018 40 A24 -0.00994 -0.02427 0.02489 0.46578 41 A25 -0.01533 0.04279 -0.00468 0.49004 42 A26 -0.00102 0.00738 0.00228 0.49084 43 A27 0.07483 -0.09653 0.000001000.00000 44 A28 0.07357 0.03986 0.000001000.00000 45 A29 -0.01458 -0.00742 0.000001000.00000 46 A30 -0.00020 0.03594 0.000001000.00000 47 D1 0.05517 -0.01098 0.000001000.00000 48 D2 0.04964 0.06030 0.000001000.00000 49 D3 -0.00878 0.05382 0.000001000.00000 50 D4 -0.01431 0.12510 0.000001000.00000 51 D5 -0.00865 -0.07586 0.000001000.00000 52 D6 0.07035 -0.23338 0.000001000.00000 53 D7 0.08915 -0.24744 0.000001000.00000 54 D8 -0.01431 -0.00410 0.000001000.00000 55 D9 0.06469 -0.16162 0.000001000.00000 56 D10 0.08349 -0.17568 0.000001000.00000 57 D11 0.03369 -0.07560 0.000001000.00000 58 D12 0.08730 -0.12610 0.000001000.00000 59 D13 -0.00288 -0.13161 0.000001000.00000 60 D14 -0.00262 -0.01405 0.000001000.00000 61 D15 0.05100 -0.06455 0.000001000.00000 62 D16 -0.03918 -0.07006 0.000001000.00000 63 D17 -0.05717 -0.03857 0.000001000.00000 64 D18 -0.00356 -0.08907 0.000001000.00000 65 D19 -0.09374 -0.09458 0.000001000.00000 66 D20 -0.08487 -0.02908 0.000001000.00000 67 D21 -0.09000 -0.00089 0.000001000.00000 68 D22 0.01172 0.02810 0.000001000.00000 69 D23 0.00659 0.05629 0.000001000.00000 70 D24 -0.06633 -0.00197 0.000001000.00000 71 D25 -0.07146 0.02622 0.000001000.00000 72 D26 -0.05155 -0.11400 0.000001000.00000 73 D27 0.01154 -0.02983 0.000001000.00000 74 D28 -0.05655 -0.08607 0.000001000.00000 75 D29 0.00654 -0.00190 0.000001000.00000 76 D30 0.08013 -0.07848 0.000001000.00000 77 D31 0.07460 -0.00720 0.000001000.00000 78 D32 -0.09532 -0.08513 0.000001000.00000 79 D33 -0.00433 -0.06159 0.000001000.00000 80 D34 -0.05505 -0.05583 0.000001000.00000 81 D35 -0.04282 -0.16121 0.000001000.00000 82 D36 0.04818 -0.13767 0.000001000.00000 83 D37 -0.00255 -0.13191 0.000001000.00000 84 D38 -0.00235 -0.23955 0.000001000.00000 85 D39 0.08864 -0.21601 0.000001000.00000 86 D40 0.03792 -0.21025 0.000001000.00000 87 D41 -0.07768 -0.11687 0.000001000.00000 88 D42 -0.08268 -0.08894 0.000001000.00000 RFO step: Lambda0=2.391854811D-02 Lambda=-2.47353631D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.04019687 RMS(Int)= 0.00053788 Iteration 2 RMS(Cart)= 0.00068088 RMS(Int)= 0.00025039 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06456 -0.00168 0.00000 -0.00101 -0.00101 2.06355 R2 2.04450 0.00166 0.00000 0.00128 0.00128 2.04578 R3 2.59570 0.01672 0.00000 0.00475 0.00520 2.60090 R4 2.05889 -0.00087 0.00000 -0.00077 -0.00077 2.05812 R5 2.65258 -0.00498 0.00000 0.00516 0.00525 2.65783 R6 2.05836 -0.00366 0.00000 -0.00290 -0.00290 2.05547 R7 2.06678 -0.00258 0.00000 -0.00103 -0.00103 2.06575 R8 6.35123 -0.00141 0.00000 0.04504 0.04506 6.39629 R9 2.05860 -0.00332 0.00000 -0.00201 -0.00201 2.05659 R10 2.06678 -0.00274 0.00000 -0.00178 -0.00178 2.06500 R11 2.65391 -0.00705 0.00000 -0.00898 -0.00894 2.64498 R12 2.05876 -0.00083 0.00000 -0.00071 -0.00071 2.05805 R13 2.59577 0.01822 0.00000 0.01473 0.01515 2.61091 R14 2.06443 -0.00156 0.00000 -0.00040 -0.00040 2.06403 R15 2.05656 -0.00306 0.00000 -0.00264 -0.00264 2.05392 R16 7.78008 -0.01889 0.00000 0.09513 0.09479 7.87487 A1 1.98513 0.00408 0.00000 0.01018 0.01028 1.99541 A2 2.01787 0.00675 0.00000 0.01232 0.01208 2.02995 A3 2.23740 -0.00962 0.00000 -0.01474 -0.01501 2.22239 A4 2.06116 -0.00728 0.00000 -0.00378 -0.00397 2.05720 A5 2.16737 0.01423 0.00000 0.01123 0.01150 2.17888 A6 2.05241 -0.00704 0.00000 -0.00639 -0.00660 2.04580 A7 2.22849 -0.00896 0.00000 -0.02323 -0.02353 2.20496 A8 1.99133 0.00806 0.00000 0.00777 0.00764 1.99897 A9 1.03777 -0.00676 0.00000 0.00728 0.00789 1.04566 A10 1.97134 0.00343 0.00000 0.00266 0.00256 1.97390 A11 1.73579 -0.00527 0.00000 0.01421 0.01467 1.75046 A12 2.36629 0.00257 0.00000 -0.01172 -0.01209 2.35420 A13 1.73123 -0.00629 0.00000 -0.02751 -0.02733 1.70390 A14 2.36868 0.00291 0.00000 0.00429 0.00386 2.37254 A15 1.05235 -0.00618 0.00000 -0.00200 -0.00199 1.05036 A16 1.96676 0.00382 0.00000 0.00621 0.00605 1.97281 A17 2.22238 -0.00944 0.00000 -0.00901 -0.00923 2.21315 A18 1.99687 0.00826 0.00000 0.01697 0.01682 2.01369 A19 2.05135 -0.00702 0.00000 -0.00860 -0.00883 2.04252 A20 2.16714 0.01425 0.00000 0.01745 0.01787 2.18501 A21 2.06262 -0.00732 0.00000 -0.00876 -0.00894 2.05368 A22 2.01133 0.00637 0.00000 0.00571 0.00566 2.01699 A23 2.23910 -0.00906 0.00000 -0.01389 -0.01409 2.22501 A24 1.99045 0.00383 0.00000 0.00285 0.00286 1.99331 A25 2.40800 -0.00129 0.00000 0.00555 0.00555 2.41355 A26 1.73388 -0.00353 0.00000 -0.01199 -0.01228 1.72159 A27 0.86834 -0.00463 0.00000 -0.02509 -0.02459 0.84375 A28 0.84806 -0.00452 0.00000 0.01346 0.01430 0.86237 A29 2.40824 -0.00134 0.00000 -0.01110 -0.01113 2.39712 A30 1.74304 -0.00315 0.00000 0.00308 0.00296 1.74599 D1 0.33249 -0.00406 0.00000 -0.02388 -0.02383 0.30866 D2 -2.88289 -0.00581 0.00000 -0.00684 -0.00666 -2.88956 D3 -3.14146 0.00171 0.00000 0.00801 0.00761 -3.13386 D4 -0.07366 -0.00004 0.00000 0.02504 0.02477 -0.04889 D5 0.05741 0.00131 0.00000 -0.01522 -0.01546 0.04195 D6 2.71502 0.00920 0.00000 -0.04487 -0.04509 2.66993 D7 -1.29694 0.00841 0.00000 -0.06094 -0.06128 -1.35823 D8 3.12555 -0.00045 0.00000 0.00183 0.00170 3.12726 D9 -0.50002 0.00743 0.00000 -0.02782 -0.02793 -0.52795 D10 1.77120 0.00665 0.00000 -0.04389 -0.04412 1.72708 D11 -0.96087 -0.00512 0.00000 -0.04574 -0.04584 -1.00671 D12 1.42168 -0.00432 0.00000 -0.07368 -0.07380 1.34789 D13 3.08919 0.00074 0.00000 -0.05205 -0.05216 3.03703 D14 3.08113 0.00052 0.00000 -0.00745 -0.00744 3.07370 D15 -0.81950 0.00133 0.00000 -0.03539 -0.03539 -0.85489 D16 0.84800 0.00639 0.00000 -0.01376 -0.01375 0.83425 D17 0.68519 -0.00082 0.00000 -0.02079 -0.02074 0.66445 D18 3.06774 -0.00001 0.00000 -0.04872 -0.04869 3.01904 D19 -1.54794 0.00505 0.00000 -0.02710 -0.02706 -1.57500 D20 -1.80229 -0.00654 0.00000 -0.03160 -0.03111 -1.83340 D21 1.26871 -0.00843 0.00000 -0.03043 -0.02987 1.23884 D22 3.11535 0.00119 0.00000 0.00367 0.00373 3.11908 D23 -0.09683 -0.00070 0.00000 0.00484 0.00497 -0.09186 D24 0.47106 -0.00687 0.00000 -0.03302 -0.03288 0.43818 D25 -2.74112 -0.00876 0.00000 -0.03185 -0.03164 -2.77276 D26 2.83973 0.00635 0.00000 -0.01276 -0.01283 2.82690 D27 0.02796 0.00094 0.00000 0.00638 0.00649 0.03444 D28 -0.37287 0.00448 0.00000 -0.01157 -0.01157 -0.38444 D29 3.09854 -0.00094 0.00000 0.00757 0.00775 3.10629 D30 -1.97708 0.00186 0.00000 -0.02553 -0.02566 -2.00273 D31 1.09073 0.00010 0.00000 -0.00850 -0.00849 1.08224 D32 1.60742 -0.00709 0.00000 -0.08140 -0.08138 1.52603 D33 3.04840 0.00028 0.00000 -0.04293 -0.04300 3.00540 D34 -0.71824 0.00015 0.00000 -0.04997 -0.05019 -0.76844 D35 -0.87729 -0.00699 0.00000 -0.08965 -0.08926 -0.96655 D36 0.56369 0.00038 0.00000 -0.05118 -0.05087 0.51282 D37 3.08023 0.00025 0.00000 -0.05822 -0.05807 3.02216 D38 3.08499 0.00058 0.00000 -0.09481 -0.09491 2.99009 D39 -1.75721 0.00795 0.00000 -0.05634 -0.05652 -1.81373 D40 0.75933 0.00782 0.00000 -0.06338 -0.06372 0.69562 D41 -1.12574 0.00047 0.00000 -0.03439 -0.03397 -1.15971 D42 1.94484 -0.00141 0.00000 -0.03320 -0.03271 1.91214 Item Value Threshold Converged? Maximum Force 0.018889 0.000450 NO RMS Force 0.006328 0.000300 NO Maximum Displacement 0.139884 0.001800 NO RMS Displacement 0.040401 0.001200 NO Predicted change in Energy= 1.796134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385971 0.321669 -0.782269 2 1 0 -0.441797 0.560018 0.281921 3 1 0 0.596819 0.451244 -1.217367 4 6 0 -1.443056 -0.388273 -1.304625 5 1 0 -2.371679 -0.410910 -0.736025 6 6 0 -1.437125 -1.036442 -2.552815 7 1 0 -0.599940 -1.094665 -3.244795 8 1 0 -2.111077 -1.894334 -2.621967 9 6 0 -1.850926 2.318747 -2.385015 10 1 0 -2.733267 2.323764 -1.747953 11 1 0 -1.201868 3.182848 -2.223278 12 6 0 -1.719985 1.695095 -3.631195 13 1 0 -0.766500 1.810539 -4.144629 14 6 0 -2.672069 0.885647 -4.220472 15 1 0 -2.558045 0.729621 -5.295480 16 1 0 -3.657445 0.635743 -3.835893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091983 0.000000 3 H 1.082578 1.827134 0.000000 4 C 1.376337 2.102119 2.207599 0.000000 5 H 2.117037 2.388170 3.128414 1.089109 0.000000 6 C 2.466622 3.402219 2.851940 1.406463 2.136682 7 H 2.848828 3.898809 2.816475 2.230267 3.146507 8 H 3.357253 4.152457 3.848030 2.109469 2.413553 9 C 2.950120 3.491606 3.292784 2.943052 3.231312 10 H 3.232759 3.532990 3.857114 3.035841 2.938228 11 H 3.305834 3.705801 3.421811 3.695267 4.061461 12 C 3.432531 4.270203 3.569497 3.135289 3.638952 13 H 3.696891 4.611244 3.503596 3.654877 4.373787 14 C 4.167200 5.035046 4.460154 3.411086 3.729969 15 H 5.025276 5.967802 5.163494 4.291830 4.703634 16 H 4.486180 5.225181 4.998948 3.515600 3.515375 6 7 8 9 10 6 C 0.000000 7 H 1.087706 0.000000 8 H 1.093147 1.819593 0.000000 9 C 3.384771 3.735715 4.227750 0.000000 10 H 3.690361 4.298520 4.352398 1.088301 0.000000 11 H 4.238672 4.438798 5.173334 1.092751 1.819104 12 C 2.950289 3.030935 3.749066 1.399661 2.229027 13 H 3.330001 3.045923 4.225218 2.128497 3.142551 14 C 2.828531 3.027755 3.255492 2.469201 2.860992 15 H 3.449296 3.371573 3.772611 3.390596 3.893191 16 H 3.061423 3.562590 3.204085 2.863749 2.839544 11 12 13 14 15 11 H 0.000000 12 C 2.112837 0.000000 13 H 2.400910 1.089071 0.000000 14 C 3.380445 1.381636 2.119521 0.000000 15 H 4.158841 2.098650 2.387985 1.092239 0.000000 16 H 3.888204 2.217630 3.135766 1.086886 1.829724 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 -1.939525 -0.755997 -0.282442 2 1 0 -2.618832 -1.417802 0.258836 3 1 0 -1.931099 -0.905659 -1.354592 4 6 0 -1.469246 0.335478 0.411693 5 1 0 -1.548922 0.321062 1.497788 6 6 0 -0.832164 1.445310 -0.171863 7 1 0 -0.661224 1.605401 -1.234056 8 1 0 -0.937323 2.376673 0.390699 9 6 0 0.872576 -1.442659 0.286586 10 1 0 0.735469 -1.521940 1.363301 11 1 0 0.919384 -2.414338 -0.211165 12 6 0 1.470527 -0.384060 -0.406864 13 1 0 1.543962 -0.480195 -1.489195 14 6 0 1.901060 0.798737 0.162829 15 1 0 2.606488 1.380351 -0.434736 16 1 0 1.872730 1.075598 1.213480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6503593 2.4671893 1.8254152 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1927198824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20574123. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.499538539 A.U. after 15 cycles Convg = 0.1957D-08 -V/T = 2.0109 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013894242 0.010667350 0.011849036 2 1 0.000026320 0.008785213 -0.003922006 3 1 -0.001310520 -0.004023005 -0.007774293 4 6 0.014416595 -0.008015987 -0.024260953 5 1 0.002523055 -0.005963518 0.003379624 6 6 -0.015445662 -0.012852622 0.003321631 7 1 0.003424987 0.005177692 0.007423356 8 1 -0.003925634 0.006956783 -0.007546367 9 6 0.017335193 0.014469188 -0.010035388 10 1 -0.001711717 -0.007169793 -0.006188268 11 1 0.002870006 -0.006670259 0.006133177 12 6 -0.014044990 0.011792022 0.028229826 13 1 -0.002866241 0.005789182 -0.003620510 14 6 0.008322340 -0.014424758 -0.006789512 15 1 0.001402963 -0.011471851 0.003701041 16 1 0.002877548 0.006954365 0.006099608 ------------------------------------------------------------------- Cartesian Forces: Max 0.028229826 RMS 0.009903234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019673206 RMS 0.005552394 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 5 6 7 8 9 Eigenvalues --- -0.01045 0.00402 0.01059 0.01196 0.01950 Eigenvalues --- 0.02006 0.02148 0.02344 0.02455 0.02576 Eigenvalues --- 0.02714 0.02901 0.03615 0.03739 0.06258 Eigenvalues --- 0.06666 0.09266 0.10108 0.10478 0.10824 Eigenvalues --- 0.11261 0.12017 0.12830 0.13797 0.15964 Eigenvalues --- 0.16007 0.16652 0.21645 0.34398 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34539 Eigenvalues --- 0.34598 0.34731 0.36085 0.44286 0.46579 Eigenvalues --- 0.48776 0.490731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00122 0.00065 -0.02204 0.00041 0.04328 R6 R7 R8 R9 R10 1 0.00154 -0.00002 0.21521 0.00062 -0.00117 R11 R12 R13 R14 R15 1 -0.03768 0.00097 0.03155 -0.00057 -0.00039 R16 A1 A2 A3 A4 1 0.42718 0.02216 0.02827 -0.01620 0.00391 A5 A6 A7 A8 A9 1 0.00113 -0.00064 -0.05173 0.00471 0.10141 A10 A11 A12 A13 A14 1 -0.01403 0.06525 -0.07385 -0.06491 0.00288 A15 A16 A17 A18 A19 1 -0.06238 0.01846 0.01201 0.03622 0.00107 A20 A21 A22 A23 A24 1 0.00604 -0.00601 0.00620 -0.02180 -0.01077 A25 A26 A27 A28 A29 1 0.03265 -0.01014 -0.15412 0.12718 -0.06398 A30 D1 D2 D3 D4 1 0.01380 -0.07694 0.01809 0.06962 0.16465 D5 D6 D7 D8 D9 1 -0.08219 -0.22268 -0.29843 0.01241 -0.12807 D10 D11 D12 D13 D14 1 -0.20383 -0.08834 -0.15338 -0.16073 0.03070 D15 D16 D17 D18 D19 1 -0.03435 -0.04169 0.04988 -0.01516 -0.02251 D20 D21 D22 D23 D24 1 -0.09695 -0.07794 0.06448 0.08350 -0.11482 D25 D26 D27 D28 D29 1 -0.09581 -0.06267 0.03184 -0.04328 0.05122 D30 D31 D32 D33 D34 1 -0.12169 -0.02666 -0.14945 0.07148 -0.03872 D35 D36 D37 D38 D39 1 -0.23589 -0.01495 -0.12515 -0.31990 -0.09896 D40 D41 D42 1 -0.20916 -0.16710 -0.14771 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00174 -0.00122 -0.00801 -0.01045 2 R2 -0.00236 0.00065 -0.02033 0.00402 3 R3 0.03976 -0.02204 0.00210 0.01059 4 R4 -0.00025 0.00041 0.01932 0.01196 5 R5 -0.03449 0.04328 0.00101 0.01950 6 R6 -0.00187 0.00154 -0.01116 0.02006 7 R7 -0.00187 -0.00002 0.00818 0.02148 8 R8 0.64309 0.21521 0.00035 0.02344 9 R9 -0.00182 0.00062 0.00537 0.02455 10 R10 -0.00190 -0.00117 -0.00137 0.02576 11 R11 -0.03839 -0.03768 0.00039 0.02714 12 R12 -0.00025 0.00097 -0.00639 0.02901 13 R13 0.03504 0.03155 0.00743 0.03615 14 R14 0.00176 -0.00057 -0.00156 0.03739 15 R15 0.00080 -0.00039 0.01307 0.06258 16 R16 -0.64153 0.42718 0.00308 0.06666 17 A1 -0.00976 0.02216 -0.00464 0.09266 18 A2 -0.00636 0.02827 -0.00137 0.10108 19 A3 0.00146 -0.01620 -0.00076 0.10478 20 A4 -0.00630 0.00391 -0.00757 0.10824 21 A5 0.00767 0.00113 -0.00395 0.11261 22 A6 -0.00158 -0.00064 -0.01001 0.12017 23 A7 0.00932 -0.05173 -0.01540 0.12830 24 A8 0.01177 0.00471 -0.00116 0.13797 25 A9 -0.09716 0.10141 0.00043 0.15964 26 A10 0.01156 -0.01403 0.00068 0.16007 27 A11 -0.00349 0.06525 0.00467 0.16652 28 A12 0.02765 -0.07385 0.02054 0.21645 29 A13 -0.00345 -0.06491 -0.00483 0.34398 30 A14 0.02892 0.00288 -0.00018 0.34437 31 A15 -0.09427 -0.06238 0.00001 0.34437 32 A16 0.01181 0.01846 0.00007 0.34438 33 A17 0.00909 0.01201 0.00002 0.34441 34 A18 0.00878 0.03622 0.00015 0.34441 35 A19 -0.00799 0.00107 0.00071 0.34539 36 A20 0.01965 0.00604 -0.00005 0.34598 37 A21 -0.01193 -0.00601 -0.00213 0.34731 38 A22 -0.00642 0.00620 0.00109 0.36085 39 A23 -0.00019 -0.02180 0.00679 0.44286 40 A24 -0.01074 -0.01077 0.01976 0.46579 41 A25 -0.01487 0.03265 0.00247 0.48776 42 A26 -0.00202 -0.01014 0.00188 0.49073 43 A27 0.07467 -0.15412 0.000001000.00000 44 A28 0.07429 0.12718 0.000001000.00000 45 A29 -0.01583 -0.06398 0.000001000.00000 46 A30 0.00119 0.01380 0.000001000.00000 47 D1 0.05397 -0.07694 0.000001000.00000 48 D2 0.04934 0.01809 0.000001000.00000 49 D3 -0.00859 0.06962 0.000001000.00000 50 D4 -0.01322 0.16465 0.000001000.00000 51 D5 -0.00861 -0.08219 0.000001000.00000 52 D6 0.06887 -0.22268 0.000001000.00000 53 D7 0.08526 -0.29843 0.000001000.00000 54 D8 -0.01336 0.01241 0.000001000.00000 55 D9 0.06413 -0.12807 0.000001000.00000 56 D10 0.08052 -0.20383 0.000001000.00000 57 D11 0.02995 -0.08834 0.000001000.00000 58 D12 0.08197 -0.15338 0.000001000.00000 59 D13 -0.00959 -0.16073 0.000001000.00000 60 D14 -0.00237 0.03070 0.000001000.00000 61 D15 0.04965 -0.03435 0.000001000.00000 62 D16 -0.04191 -0.04169 0.000001000.00000 63 D17 -0.05742 0.04988 0.000001000.00000 64 D18 -0.00539 -0.01516 0.000001000.00000 65 D19 -0.09696 -0.02251 0.000001000.00000 66 D20 -0.08574 -0.09695 0.000001000.00000 67 D21 -0.09099 -0.07794 0.000001000.00000 68 D22 0.01220 0.06448 0.000001000.00000 69 D23 0.00695 0.08350 0.000001000.00000 70 D24 -0.06816 -0.11482 0.000001000.00000 71 D25 -0.07341 -0.09581 0.000001000.00000 72 D26 -0.05211 -0.06267 0.000001000.00000 73 D27 0.01138 0.03184 0.000001000.00000 74 D28 -0.05724 -0.04328 0.000001000.00000 75 D29 0.00626 0.05122 0.000001000.00000 76 D30 0.07990 -0.12169 0.000001000.00000 77 D31 0.07528 -0.02666 0.000001000.00000 78 D32 -0.09827 -0.14945 0.000001000.00000 79 D33 -0.00758 0.07148 0.000001000.00000 80 D34 -0.05814 -0.03872 0.000001000.00000 81 D35 -0.04601 -0.23589 0.000001000.00000 82 D36 0.04467 -0.01495 0.000001000.00000 83 D37 -0.00588 -0.12515 0.000001000.00000 84 D38 -0.00335 -0.31990 0.000001000.00000 85 D39 0.08733 -0.09896 0.000001000.00000 86 D40 0.03678 -0.20916 0.000001000.00000 87 D41 -0.07737 -0.16710 0.000001000.00000 88 D42 -0.08250 -0.14771 0.000001000.00000 RFO step: Lambda0=4.342295487D-03 Lambda=-3.28086455D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.04982508 RMS(Int)= 0.00116961 Iteration 2 RMS(Cart)= 0.00157340 RMS(Int)= 0.00065220 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00065220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06355 -0.00190 0.00000 -0.00576 -0.00576 2.05779 R2 2.04578 0.00145 0.00000 0.00258 0.00258 2.04836 R3 2.60090 0.01044 0.00000 -0.00184 -0.00131 2.59959 R4 2.05812 -0.00026 0.00000 0.00232 0.00232 2.06044 R5 2.65783 -0.00182 0.00000 0.00127 0.00123 2.65906 R6 2.05547 -0.00236 0.00000 0.00000 0.00000 2.05547 R7 2.06575 -0.00256 0.00000 -0.00587 -0.00587 2.05988 R8 6.39629 -0.00176 0.00000 0.05148 0.05194 6.44823 R9 2.05659 -0.00227 0.00000 -0.00007 -0.00007 2.05652 R10 2.06500 -0.00266 0.00000 -0.00614 -0.00614 2.05886 R11 2.64498 -0.00926 0.00000 -0.02242 -0.02258 2.62240 R12 2.05805 -0.00019 0.00000 0.00263 0.00263 2.06067 R13 2.61091 0.01534 0.00000 0.01359 0.01396 2.62487 R14 2.06403 -0.00186 0.00000 -0.00564 -0.00564 2.05839 R15 2.05392 -0.00205 0.00000 -0.00033 -0.00033 2.05358 R16 7.87487 -0.01967 0.00000 -0.07676 -0.07738 7.79749 A1 1.99541 0.00342 0.00000 0.02052 0.02056 2.01597 A2 2.02995 0.00702 0.00000 0.02307 0.02269 2.05264 A3 2.22239 -0.00922 0.00000 -0.03155 -0.03226 2.19013 A4 2.05720 -0.00630 0.00000 -0.01162 -0.01159 2.04560 A5 2.17888 0.01187 0.00000 0.01758 0.01748 2.19636 A6 2.04580 -0.00562 0.00000 -0.00523 -0.00526 2.04054 A7 2.20496 -0.00713 0.00000 -0.03889 -0.03899 2.16597 A8 1.99897 0.00555 0.00000 0.02449 0.02471 2.02368 A9 1.04566 -0.00380 0.00000 0.00864 0.00981 1.05547 A10 1.97390 0.00374 0.00000 0.01097 0.01093 1.98483 A11 1.75046 -0.00442 0.00000 0.00292 0.00375 1.75420 A12 2.35420 0.00047 0.00000 -0.02478 -0.02589 2.32831 A13 1.70390 -0.00564 0.00000 -0.03397 -0.03417 1.66973 A14 2.37254 0.00263 0.00000 -0.00302 -0.00301 2.36953 A15 1.05036 -0.00700 0.00000 -0.03818 -0.03811 1.01226 A16 1.97281 0.00351 0.00000 0.01929 0.01871 1.99152 A17 2.21315 -0.00897 0.00000 -0.02288 -0.02449 2.18867 A18 2.01369 0.00816 0.00000 0.03470 0.03401 2.04770 A19 2.04252 -0.00507 0.00000 -0.00517 -0.00561 2.03690 A20 2.18501 0.01102 0.00000 0.01924 0.02006 2.20507 A21 2.05368 -0.00603 0.00000 -0.01440 -0.01480 2.03889 A22 2.01699 0.00361 0.00000 0.01413 0.01617 2.03316 A23 2.22501 -0.00718 0.00000 -0.03092 -0.03185 2.19315 A24 1.99331 0.00436 0.00000 0.01221 0.01121 2.00452 A25 2.41355 -0.00077 0.00000 -0.00304 -0.00258 2.41097 A26 1.72159 -0.00321 0.00000 -0.01822 -0.01902 1.70257 A27 0.84375 -0.00546 0.00000 -0.03741 -0.03692 0.80683 A28 0.86237 -0.00113 0.00000 0.04264 0.04392 0.90629 A29 2.39712 -0.00241 0.00000 -0.03119 -0.03281 2.36431 A30 1.74599 -0.00326 0.00000 -0.01039 -0.00962 1.73638 D1 0.30866 -0.00470 0.00000 -0.04654 -0.04673 0.26192 D2 -2.88956 -0.00595 0.00000 -0.03112 -0.03114 -2.92070 D3 -3.13386 0.00125 0.00000 0.00791 0.00696 -3.12690 D4 -0.04889 0.00001 0.00000 0.02334 0.02254 -0.02634 D5 0.04195 0.00130 0.00000 -0.00608 -0.00657 0.03538 D6 2.66993 0.00774 0.00000 -0.00839 -0.00899 2.66094 D7 -1.35823 0.00575 0.00000 -0.04536 -0.04646 -1.40469 D8 3.12726 0.00004 0.00000 0.00906 0.00879 3.13604 D9 -0.52795 0.00648 0.00000 0.00674 0.00637 -0.52158 D10 1.72708 0.00449 0.00000 -0.03023 -0.03111 1.69597 D11 -1.00671 -0.00447 0.00000 -0.03646 -0.03612 -1.04282 D12 1.34789 -0.00364 0.00000 -0.05788 -0.05805 1.28983 D13 3.03703 0.00067 0.00000 -0.04130 -0.04189 2.99514 D14 3.07370 0.00054 0.00000 0.01258 0.01319 3.08688 D15 -0.85489 0.00137 0.00000 -0.00884 -0.00875 -0.86364 D16 0.83425 0.00568 0.00000 0.00774 0.00742 0.84167 D17 0.66445 0.00000 0.00000 0.02016 0.02066 0.68511 D18 3.01904 0.00083 0.00000 -0.00126 -0.00128 3.01777 D19 -1.57500 0.00514 0.00000 0.01532 0.01489 -1.56011 D20 -1.83340 -0.00642 0.00000 -0.05213 -0.05132 -1.88472 D21 1.23884 -0.00808 0.00000 -0.05857 -0.05790 1.18095 D22 3.11908 0.00130 0.00000 0.01485 0.01459 3.13367 D23 -0.09186 -0.00035 0.00000 0.00840 0.00801 -0.08385 D24 0.43818 -0.00718 0.00000 -0.07300 -0.07300 0.36517 D25 -2.77276 -0.00884 0.00000 -0.07945 -0.07958 -2.85234 D26 2.82690 0.00534 0.00000 0.02003 0.02013 2.84704 D27 0.03444 0.00142 0.00000 0.03266 0.03216 0.06661 D28 -0.38444 0.00372 0.00000 0.01389 0.01388 -0.37056 D29 3.10629 -0.00020 0.00000 0.02652 0.02591 3.13220 D30 -2.00273 0.00084 0.00000 -0.03044 -0.03081 -2.03355 D31 1.08224 -0.00040 0.00000 -0.01502 -0.01522 1.06701 D32 1.52603 -0.00610 0.00000 -0.08244 -0.08178 1.44426 D33 3.00540 0.00126 0.00000 0.02220 0.02140 3.02680 D34 -0.76844 0.00026 0.00000 -0.02670 -0.02669 -0.79513 D35 -0.96655 -0.00600 0.00000 -0.08675 -0.08535 -1.05190 D36 0.51282 0.00136 0.00000 0.01789 0.01783 0.53065 D37 3.02216 0.00036 0.00000 -0.03101 -0.03026 2.99190 D38 2.99009 0.00074 0.00000 -0.08330 -0.08275 2.90734 D39 -1.81373 0.00809 0.00000 0.02135 0.02043 -1.79330 D40 0.69562 0.00710 0.00000 -0.02756 -0.02766 0.66796 D41 -1.15971 -0.00032 0.00000 -0.03655 -0.03524 -1.19495 D42 1.91214 -0.00194 0.00000 -0.04269 -0.04149 1.87064 Item Value Threshold Converged? Maximum Force 0.019673 0.000450 NO RMS Force 0.005552 0.000300 NO Maximum Displacement 0.194898 0.001800 NO RMS Displacement 0.049980 0.001200 NO Predicted change in Energy=-8.425546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366623 0.287136 -0.780575 2 1 0 -0.414943 0.547354 0.275706 3 1 0 0.609630 0.385236 -1.241271 4 6 0 -1.443142 -0.374881 -1.323927 5 1 0 -2.368971 -0.377838 -0.748024 6 6 0 -1.471695 -1.010460 -2.578996 7 1 0 -0.618467 -1.072347 -3.250770 8 1 0 -2.167404 -1.844013 -2.675788 9 6 0 -1.876935 2.372797 -2.397736 10 1 0 -2.765264 2.341164 -1.769894 11 1 0 -1.228489 3.227617 -2.208483 12 6 0 -1.725252 1.714180 -3.609743 13 1 0 -0.774688 1.851054 -4.126270 14 6 0 -2.630801 0.832979 -4.186676 15 1 0 -2.498953 0.626485 -5.248021 16 1 0 -3.611934 0.583849 -3.791389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088935 0.000000 3 H 1.083944 1.837731 0.000000 4 C 1.375642 2.113418 2.190544 0.000000 5 H 2.110130 2.392118 3.114103 1.090336 0.000000 6 C 2.477752 3.419478 2.840667 1.407115 2.134893 7 H 2.830809 3.885986 2.769631 2.208906 3.132146 8 H 3.372898 4.183428 3.839180 2.123777 2.430343 9 C 3.040762 3.552035 3.386859 2.981775 3.244941 10 H 3.309270 3.595309 3.936369 3.053490 2.931594 11 H 3.380556 3.743910 3.520412 3.715711 4.053757 12 C 3.447684 4.263228 3.581539 3.109456 3.602825 13 H 3.715647 4.605046 3.519684 3.640707 4.349971 14 C 4.126254 4.990437 4.401849 3.326378 3.654991 15 H 4.961861 5.904314 5.076961 4.185210 4.612541 16 H 4.436788 5.173331 4.936005 3.422162 3.425182 6 7 8 9 10 6 C 0.000000 7 H 1.087708 0.000000 8 H 1.090042 1.823534 0.000000 9 C 3.412257 3.765690 4.235938 0.000000 10 H 3.682573 4.295787 4.323631 1.088262 0.000000 11 H 4.261187 4.466338 5.178934 1.089502 1.827522 12 C 2.924105 3.019696 3.705200 1.387713 2.204491 13 H 3.326881 3.055680 4.206789 2.115418 3.123317 14 C 2.706737 2.925008 3.108666 2.477834 2.851935 15 H 3.295230 3.226650 3.581853 3.400094 3.886954 16 H 2.931269 3.463538 3.037392 2.855316 2.809172 11 12 13 14 15 11 H 0.000000 12 C 2.121508 0.000000 13 H 2.403906 1.090461 0.000000 14 C 3.407934 1.389023 2.117848 0.000000 15 H 4.197470 2.113208 2.393947 1.089255 0.000000 16 H 3.895627 2.206855 3.125367 1.086710 1.833662 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 1.958036 0.755698 -0.294955 2 1 0 2.611545 1.446409 0.235726 3 1 0 1.945642 0.860414 -1.373757 4 6 0 1.452383 -0.312189 0.409548 5 1 0 1.524204 -0.271078 1.496739 6 6 0 0.808033 -1.433832 -0.144258 7 1 0 0.667246 -1.591149 -1.211281 8 1 0 0.882032 -2.357853 0.429239 9 6 0 -0.939977 1.463802 0.293557 10 1 0 -0.798995 1.512546 1.371547 11 1 0 -0.973144 2.436894 -0.195326 12 6 0 -1.467948 0.384087 -0.400136 13 1 0 -1.552913 0.490863 -1.482026 14 6 0 -1.819358 -0.847480 0.137580 15 1 0 -2.470844 -1.474682 -0.469594 16 1 0 -1.781789 -1.112880 1.190714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981323 2.5111069 1.8388679 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6820175567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20574114. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.508290591 A.U. after 17 cycles Convg = 0.7567D-08 -V/T = 2.0109 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014239446 0.004570441 0.003739099 2 1 0.000164232 0.007472936 -0.002705310 3 1 -0.001113103 -0.002644550 -0.005118585 4 6 0.011714251 -0.003839898 -0.011052684 5 1 0.002087825 -0.005455310 0.002544795 6 6 -0.011129211 -0.005935011 -0.006308735 7 1 0.002536199 0.002651265 0.006230579 8 1 -0.003626894 0.005492026 -0.005645538 9 6 0.010265298 0.009792427 -0.010114628 10 1 -0.000779068 -0.005239569 -0.004503003 11 1 0.003189159 -0.005373641 0.004967588 12 6 -0.007473769 0.015301351 0.020723650 13 1 -0.002874932 0.004802773 -0.003215903 14 6 0.007697743 -0.018202265 0.003889728 15 1 0.001889795 -0.010002927 0.002942846 16 1 0.001691921 0.006609951 0.003626101 ------------------------------------------------------------------- Cartesian Forces: Max 0.020723650 RMS 0.007542659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020347784 RMS 0.004898619 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 6 7 8 9 10 Eigenvalues --- -0.02458 0.00195 0.00908 0.01075 0.01930 Eigenvalues --- 0.01982 0.02268 0.02350 0.02462 0.02652 Eigenvalues --- 0.02809 0.03046 0.03682 0.03815 0.06060 Eigenvalues --- 0.06992 0.09175 0.09906 0.10354 0.10779 Eigenvalues --- 0.11440 0.12142 0.12780 0.13903 0.15965 Eigenvalues --- 0.16010 0.17222 0.22181 0.34405 0.34437 Eigenvalues --- 0.34438 0.34438 0.34441 0.34441 0.34536 Eigenvalues --- 0.34598 0.34718 0.36085 0.44182 0.46494 Eigenvalues --- 0.48911 0.490571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00068 -0.00114 0.02623 -0.00035 -0.06605 R6 R7 R8 R9 R10 1 0.00043 0.00018 -0.16888 0.00046 0.00116 R11 R12 R13 R14 R15 1 0.05546 -0.00088 -0.05645 -0.00031 0.00180 R16 A1 A2 A3 A4 1 -0.09469 -0.02344 -0.05139 0.03743 -0.00410 A5 A6 A7 A8 A9 1 -0.00267 0.00444 0.06651 -0.00331 -0.13178 A10 A11 A12 A13 A14 1 0.00753 -0.07232 0.09433 0.06504 -0.00908 A15 A16 A17 A18 A19 1 0.14001 -0.02429 0.01009 -0.06293 -0.00814 A20 A21 A22 A23 A24 1 0.00451 0.00463 -0.00190 0.03781 0.00436 A25 A26 A27 A28 A29 1 -0.02891 0.01155 0.19231 -0.20840 0.10316 A30 D1 D2 D3 D4 1 -0.00889 0.12613 0.05586 -0.06419 -0.13446 D5 D6 D7 D8 D9 1 0.04191 0.19829 0.28518 -0.02835 0.12802 D10 D11 D12 D13 D14 1 0.21492 0.08527 0.12946 0.17182 -0.05196 D15 D16 D17 D18 D19 1 -0.00777 0.03459 -0.07381 -0.02962 0.01274 D20 D21 D22 D23 D24 1 0.14463 0.16106 -0.07667 -0.06025 0.18046 D25 D26 D27 D28 D29 1 0.19689 0.03556 -0.09864 0.05151 -0.08269 D30 D31 D32 D33 D34 1 0.15324 0.08297 0.15925 -0.13331 0.01654 D35 D36 D37 D38 D39 1 0.23817 -0.05439 0.09546 0.33133 0.03877 D40 D41 D42 1 0.18863 0.16464 0.18059 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00149 0.00068 -0.01112 -0.02458 2 R2 -0.00226 -0.00114 -0.02686 0.00195 3 R3 0.04181 0.02623 0.01240 0.00908 4 R4 -0.00012 -0.00035 0.00238 0.01075 5 R5 -0.03211 -0.06605 0.00422 0.01930 6 R6 -0.00181 0.00043 -0.00736 0.01982 7 R7 -0.00210 0.00018 0.00279 0.02268 8 R8 0.64308 -0.16888 -0.00059 0.02350 9 R9 -0.00177 0.00046 0.00184 0.02462 10 R10 -0.00215 0.00116 0.00192 0.02652 11 R11 -0.03997 0.05546 0.00127 0.02809 12 R12 -0.00011 -0.00088 -0.00586 0.03046 13 R13 0.03283 -0.05645 0.00493 0.03682 14 R14 0.00152 -0.00031 -0.00413 0.03815 15 R15 0.00083 0.00180 -0.00868 0.06060 16 R16 -0.64316 -0.09469 0.00594 0.06992 17 A1 -0.00856 -0.02344 -0.00312 0.09175 18 A2 -0.00534 -0.05139 0.00057 0.09906 19 A3 0.00214 0.03743 -0.00135 0.10354 20 A4 -0.00423 -0.00410 -0.00480 0.10779 21 A5 0.00237 -0.00267 -0.00447 0.11440 22 A6 0.00176 0.00444 -0.00719 0.12142 23 A7 0.00823 0.06651 -0.01185 0.12780 24 A8 0.01010 -0.00331 -0.00276 0.13903 25 A9 -0.09552 -0.13178 0.00048 0.15965 26 A10 0.01387 0.00753 0.00071 0.16010 27 A11 -0.00678 -0.07232 0.00784 0.17222 28 A12 0.02830 0.09433 0.01221 0.22181 29 A13 -0.00346 0.06504 -0.00314 0.34405 30 A14 0.02850 -0.00908 -0.00014 0.34437 31 A15 -0.09441 0.14001 0.00005 0.34438 32 A16 0.01265 -0.02429 0.00006 0.34438 33 A17 0.00511 0.01009 0.00003 0.34441 34 A18 0.00680 -0.06293 0.00014 0.34441 35 A19 -0.01000 -0.00814 0.00089 0.34536 36 A20 0.02370 0.00451 -0.00003 0.34598 37 A21 -0.01397 0.00463 -0.00207 0.34718 38 A22 -0.00138 -0.00190 0.00072 0.36085 39 A23 -0.00431 0.03781 0.00903 0.44182 40 A24 -0.01253 0.00436 -0.01499 0.46494 41 A25 -0.01529 -0.02891 -0.00665 0.48911 42 A26 -0.00271 0.01155 0.00073 0.49057 43 A27 0.07397 0.19231 0.000001000.00000 44 A28 0.07651 -0.20840 0.000001000.00000 45 A29 -0.01983 0.10316 0.000001000.00000 46 A30 0.00312 -0.00889 0.000001000.00000 47 D1 0.05171 0.12613 0.000001000.00000 48 D2 0.04864 0.05586 0.000001000.00000 49 D3 -0.00809 -0.06419 0.000001000.00000 50 D4 -0.01116 -0.13446 0.000001000.00000 51 D5 -0.00714 0.04191 0.000001000.00000 52 D6 0.06788 0.19829 0.000001000.00000 53 D7 0.07996 0.28518 0.000001000.00000 54 D8 -0.01033 -0.02835 0.000001000.00000 55 D9 0.06469 0.12802 0.000001000.00000 56 D10 0.07677 0.21492 0.000001000.00000 57 D11 0.02702 0.08527 0.000001000.00000 58 D12 0.07660 0.12946 0.000001000.00000 59 D13 -0.01696 0.17182 0.000001000.00000 60 D14 -0.00073 -0.05196 0.000001000.00000 61 D15 0.04885 -0.00777 0.000001000.00000 62 D16 -0.04471 0.03459 0.000001000.00000 63 D17 -0.05331 -0.07381 0.000001000.00000 64 D18 -0.00374 -0.02962 0.000001000.00000 65 D19 -0.09730 0.01274 0.000001000.00000 66 D20 -0.08628 0.14463 0.000001000.00000 67 D21 -0.09153 0.16106 0.000001000.00000 68 D22 0.01244 -0.07667 0.000001000.00000 69 D23 0.00719 -0.06025 0.000001000.00000 70 D24 -0.07007 0.18046 0.000001000.00000 71 D25 -0.07532 0.19689 0.000001000.00000 72 D26 -0.05201 0.03556 0.000001000.00000 73 D27 0.01113 -0.09864 0.000001000.00000 74 D28 -0.05711 0.05151 0.000001000.00000 75 D29 0.00603 -0.08269 0.000001000.00000 76 D30 0.07972 0.15324 0.000001000.00000 77 D31 0.07665 0.08297 0.000001000.00000 78 D32 -0.09786 0.15925 0.000001000.00000 79 D33 -0.00774 -0.13331 0.000001000.00000 80 D34 -0.05836 0.01654 0.000001000.00000 81 D35 -0.04692 0.23817 0.000001000.00000 82 D36 0.04321 -0.05439 0.000001000.00000 83 D37 -0.00741 0.09546 0.000001000.00000 84 D38 -0.00047 0.33133 0.000001000.00000 85 D39 0.08966 0.03877 0.000001000.00000 86 D40 0.03903 0.18863 0.000001000.00000 87 D41 -0.07523 0.16464 0.000001000.00000 88 D42 -0.08033 0.18059 0.000001000.00000 RFO step: Lambda0=4.282621961D-03 Lambda=-3.22330035D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.04927812 RMS(Int)= 0.00232025 Iteration 2 RMS(Cart)= 0.00347919 RMS(Int)= 0.00025491 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00025490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05779 -0.00085 0.00000 -0.00326 -0.00326 2.05453 R2 2.04836 0.00093 0.00000 0.00155 0.00155 2.04991 R3 2.59959 0.00574 0.00000 0.00469 0.00460 2.60418 R4 2.06044 -0.00041 0.00000 0.00133 0.00133 2.06177 R5 2.65906 0.00474 0.00000 -0.00950 -0.00979 2.64928 R6 2.05547 -0.00201 0.00000 -0.00084 -0.00084 2.05463 R7 2.05988 -0.00138 0.00000 -0.00382 -0.00382 2.05606 R8 6.44823 -0.00223 0.00000 -0.04092 -0.04038 6.40785 R9 2.05652 -0.00181 0.00000 -0.00045 -0.00045 2.05607 R10 2.05886 -0.00146 0.00000 -0.00361 -0.00361 2.05525 R11 2.62240 -0.00931 0.00000 -0.00534 -0.00566 2.61673 R12 2.06067 -0.00038 0.00000 0.00135 0.00135 2.06202 R13 2.62487 0.01569 0.00000 0.00266 0.00248 2.62735 R14 2.05839 -0.00074 0.00000 -0.00332 -0.00332 2.05507 R15 2.05358 -0.00172 0.00000 -0.00036 -0.00036 2.05323 R16 7.79749 -0.02035 0.00000 -0.22094 -0.22109 7.57640 A1 2.01597 0.00151 0.00000 0.00659 0.00622 2.02219 A2 2.05264 0.00763 0.00000 0.01044 0.01124 2.06387 A3 2.19013 -0.00793 0.00000 -0.01829 -0.01861 2.17151 A4 2.04560 -0.00383 0.00000 -0.00858 -0.00863 2.03698 A5 2.19636 0.00778 0.00000 0.01140 0.01129 2.20764 A6 2.04054 -0.00399 0.00000 -0.00360 -0.00367 2.03687 A7 2.16597 -0.00445 0.00000 -0.00854 -0.00914 2.15683 A8 2.02368 0.00228 0.00000 0.01249 0.01252 2.03620 A9 1.05547 -0.00023 0.00000 -0.02367 -0.02380 1.03167 A10 1.98483 0.00323 0.00000 0.01317 0.01307 1.99790 A11 1.75420 -0.00257 0.00000 -0.01987 -0.01985 1.73435 A12 2.32831 -0.00159 0.00000 0.00530 0.00533 2.33364 A13 1.66973 -0.00386 0.00000 -0.00247 -0.00234 1.66739 A14 2.36953 0.00315 0.00000 -0.00029 -0.00045 2.36908 A15 1.01226 -0.00921 0.00000 -0.01523 -0.01534 0.99692 A16 1.99152 0.00196 0.00000 0.00777 0.00777 1.99929 A17 2.18867 -0.00770 0.00000 -0.02177 -0.02169 2.16698 A18 2.04770 0.00817 0.00000 0.01567 0.01563 2.06333 A19 2.03690 -0.00258 0.00000 -0.00251 -0.00244 2.03446 A20 2.20507 0.00596 0.00000 0.00886 0.00856 2.21363 A21 2.03889 -0.00349 0.00000 -0.00723 -0.00709 2.03180 A22 2.03316 0.00042 0.00000 0.00419 0.00447 2.03762 A23 2.19315 -0.00429 0.00000 -0.01317 -0.01337 2.17978 A24 2.00452 0.00403 0.00000 0.01378 0.01367 2.01819 A25 2.41097 0.00046 0.00000 -0.01220 -0.01243 2.39853 A26 1.70257 -0.00191 0.00000 -0.00861 -0.00825 1.69433 A27 0.80683 -0.00757 0.00000 0.01776 0.01735 0.82418 A28 0.90629 0.00301 0.00000 -0.00505 -0.00546 0.90083 A29 2.36431 -0.00371 0.00000 -0.00424 -0.00391 2.36040 A30 1.73638 -0.00250 0.00000 -0.01227 -0.01244 1.72394 D1 0.26192 -0.00561 0.00000 -0.01220 -0.01236 0.24956 D2 -2.92070 -0.00700 0.00000 -0.03583 -0.03616 -2.95686 D3 -3.12690 0.00083 0.00000 -0.01722 -0.01686 3.13943 D4 -0.02634 -0.00056 0.00000 -0.04085 -0.04066 -0.06700 D5 0.03538 0.00194 0.00000 0.02838 0.02859 0.06397 D6 2.66094 0.00538 0.00000 0.07044 0.07060 2.73154 D7 -1.40469 0.00271 0.00000 0.06802 0.06808 -1.33661 D8 3.13604 0.00055 0.00000 0.00470 0.00469 3.14074 D9 -0.52158 0.00400 0.00000 0.04676 0.04669 -0.47488 D10 1.69597 0.00132 0.00000 0.04435 0.04418 1.74015 D11 -1.04282 -0.00312 0.00000 0.00417 0.00425 -1.03857 D12 1.28983 -0.00188 0.00000 0.01423 0.01436 1.30419 D13 2.99514 0.00019 0.00000 0.02363 0.02376 3.01890 D14 3.08688 0.00057 0.00000 -0.00057 -0.00079 3.08610 D15 -0.86364 0.00181 0.00000 0.00950 0.00932 -0.85432 D16 0.84167 0.00388 0.00000 0.01890 0.01872 0.86039 D17 0.68511 0.00063 0.00000 -0.00064 -0.00070 0.68441 D18 3.01777 0.00188 0.00000 0.00943 0.00941 3.02718 D19 -1.56011 0.00394 0.00000 0.01883 0.01881 -1.54130 D20 -1.88472 -0.00635 0.00000 -0.00970 -0.00918 -1.89390 D21 1.18095 -0.00841 0.00000 -0.02444 -0.02401 1.15694 D22 3.13367 0.00138 0.00000 -0.01077 -0.01063 3.12304 D23 -0.08385 -0.00068 0.00000 -0.02551 -0.02545 -0.10930 D24 0.36517 -0.00723 0.00000 -0.01852 -0.01840 0.34678 D25 -2.85234 -0.00928 0.00000 -0.03326 -0.03322 -2.88557 D26 2.84704 0.00409 0.00000 0.03700 0.03730 2.88434 D27 0.06661 0.00264 0.00000 0.01793 0.01807 0.08467 D28 -0.37056 0.00207 0.00000 0.02243 0.02268 -0.34788 D29 3.13220 0.00062 0.00000 0.00335 0.00344 3.13564 D30 -2.03355 -0.00115 0.00000 0.01598 0.01553 -2.01802 D31 1.06701 -0.00254 0.00000 -0.00766 -0.00827 1.05874 D32 1.44426 -0.00396 0.00000 -0.00722 -0.00684 1.43742 D33 3.02680 0.00262 0.00000 -0.00224 -0.00205 3.02476 D34 -0.79513 0.00081 0.00000 -0.00233 -0.00209 -0.79721 D35 -1.05190 -0.00429 0.00000 0.01608 0.01603 -1.03586 D36 0.53065 0.00229 0.00000 0.02106 0.02083 0.55147 D37 2.99190 0.00048 0.00000 0.02097 0.02078 3.01269 D38 2.90734 0.00037 0.00000 0.04709 0.04689 2.95423 D39 -1.79330 0.00695 0.00000 0.05207 0.05168 -1.74162 D40 0.66796 0.00514 0.00000 0.05198 0.05164 0.71959 D41 -1.19495 -0.00083 0.00000 0.02900 0.02951 -1.16544 D42 1.87064 -0.00285 0.00000 0.01443 0.01488 1.88552 Item Value Threshold Converged? Maximum Force 0.020348 0.000450 NO RMS Force 0.004899 0.000300 NO Maximum Displacement 0.163747 0.001800 NO RMS Displacement 0.052112 0.001200 NO Predicted change in Energy=-8.514466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413713 0.343094 -0.823256 2 1 0 -0.471434 0.634005 0.222720 3 1 0 0.558799 0.451185 -1.291498 4 6 0 -1.461041 -0.374250 -1.359551 5 1 0 -2.384740 -0.401366 -0.779539 6 6 0 -1.482169 -1.011558 -2.608077 7 1 0 -0.626119 -1.051905 -3.277177 8 1 0 -2.184295 -1.834529 -2.724393 9 6 0 -1.834414 2.352169 -2.364399 10 1 0 -2.726641 2.319469 -1.742576 11 1 0 -1.173440 3.191941 -2.162539 12 6 0 -1.707225 1.695501 -3.576854 13 1 0 -0.762704 1.828076 -4.106915 14 6 0 -2.614332 0.806490 -4.142399 15 1 0 -2.480231 0.574745 -5.196420 16 1 0 -3.590230 0.567246 -3.728981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087211 0.000000 3 H 1.084764 1.840559 0.000000 4 C 1.378075 2.121198 2.183055 0.000000 5 H 2.107386 2.395257 3.106986 1.091040 0.000000 6 C 2.482391 3.426788 2.835233 1.401936 2.128502 7 H 2.830701 3.887866 2.757940 2.198545 3.123163 8 H 3.389885 4.208685 3.847368 2.125631 2.424169 9 C 2.903428 3.391605 3.239185 2.929588 3.224375 10 H 3.178182 3.433531 3.806319 3.000762 2.906421 11 H 3.238332 3.567255 3.357246 3.666772 4.036309 12 C 3.329336 4.134092 3.450512 3.043174 3.561018 13 H 3.620689 4.500709 3.401290 3.589697 4.321209 14 C 4.009260 4.865801 4.280494 3.235501 3.580566 15 H 4.842388 5.779780 4.949685 4.081777 4.524462 16 H 4.310886 5.034609 4.813443 3.321755 3.330259 6 7 8 9 10 6 C 0.000000 7 H 1.087265 0.000000 8 H 1.088022 1.829203 0.000000 9 C 3.390887 3.725702 4.216687 0.000000 10 H 3.659719 4.258328 4.302767 1.088026 0.000000 11 H 4.238304 4.421787 5.157801 1.087590 1.830303 12 C 2.883981 2.967631 3.662704 1.384715 2.189320 13 H 3.290542 3.000235 4.164969 2.111776 3.112654 14 C 2.634622 2.855736 3.028308 2.481668 2.839167 15 H 3.195623 3.125254 3.464549 3.405387 3.877348 16 H 2.862337 3.407599 2.958779 2.851477 2.786015 11 12 13 14 15 11 H 0.000000 12 C 2.127098 0.000000 13 H 2.410276 1.091174 0.000000 14 C 3.418536 1.390333 2.115047 0.000000 15 H 4.214481 2.115804 2.389091 1.087497 0.000000 16 H 3.896619 2.200412 3.118883 1.086522 1.839982 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 1.878937 0.766530 -0.283392 2 1 0 2.512790 1.470818 0.249747 3 1 0 1.846421 0.881489 -1.361558 4 6 0 1.418334 -0.340316 0.396186 5 1 0 1.514949 -0.323927 1.482816 6 6 0 0.773032 -1.452604 -0.162228 7 1 0 0.615517 -1.583023 -1.230088 8 1 0 0.824031 -2.381166 0.402540 9 6 0 -0.878619 1.474720 0.286032 10 1 0 -0.734702 1.512427 1.363839 11 1 0 -0.888551 2.446206 -0.202812 12 6 0 -1.428184 0.397027 -0.387757 13 1 0 -1.531563 0.498867 -1.469238 14 6 0 -1.769413 -0.837716 0.152611 15 1 0 -2.409367 -1.476425 -0.451674 16 1 0 -1.714042 -1.091109 1.207720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5464897 2.6789629 1.9132627 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7822481294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573671. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.516628430 A.U. after 14 cycles Convg = 0.4609D-08 -V/T = 2.0108 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013839304 0.003854352 -0.001616168 2 1 -0.000241419 0.006571534 -0.001978601 3 1 -0.001030556 -0.001963992 -0.003783260 4 6 0.009579136 -0.004551971 -0.004907481 5 1 0.002072114 -0.005032190 0.002175633 6 6 -0.009541244 -0.002680012 -0.007358030 7 1 0.002270611 0.001210671 0.005595991 8 1 -0.003162489 0.004092494 -0.005114576 9 6 0.007485574 0.006723571 -0.006982215 10 1 -0.000357832 -0.003937776 -0.003340105 11 1 0.003193131 -0.004247263 0.004043969 12 6 -0.005100034 0.014995295 0.013589164 13 1 -0.002762421 0.004458524 -0.002867439 14 6 0.009266429 -0.016400747 0.008276701 15 1 0.001073151 -0.009242968 0.002171758 16 1 0.001095153 0.006150479 0.002094657 ------------------------------------------------------------------- Cartesian Forces: Max 0.016400747 RMS 0.006357755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019524900 RMS 0.004199950 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 7 8 9 10 11 Eigenvalues --- -0.02411 0.00347 0.00851 0.01063 0.01953 Eigenvalues --- 0.02017 0.02260 0.02353 0.02452 0.02633 Eigenvalues --- 0.02774 0.03068 0.03577 0.03750 0.06170 Eigenvalues --- 0.06996 0.09244 0.09899 0.10484 0.10646 Eigenvalues --- 0.11537 0.12155 0.12752 0.13857 0.15947 Eigenvalues --- 0.15999 0.17154 0.22295 0.34412 0.34437 Eigenvalues --- 0.34438 0.34438 0.34441 0.34441 0.34536 Eigenvalues --- 0.34598 0.34716 0.36086 0.44042 0.46485 Eigenvalues --- 0.48886 0.490511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00145 -0.00138 0.02686 -0.00097 -0.06358 R6 R7 R8 R9 R10 1 0.00024 0.00089 -0.16638 0.00017 0.00185 R11 R12 R13 R14 R15 1 0.05661 -0.00152 -0.05594 0.00042 0.00168 R16 A1 A2 A3 A4 1 -0.01486 -0.02779 -0.05048 0.03917 -0.00341 A5 A6 A7 A8 A9 1 -0.00313 0.00321 0.06846 -0.00932 -0.12532 A10 A11 A12 A13 A14 1 0.00388 -0.06717 0.09164 0.07282 -0.01189 A15 A16 A17 A18 A19 1 0.14640 -0.02656 0.01205 -0.06552 -0.00844 A20 A21 A22 A23 A24 1 0.00343 0.00677 -0.00671 0.04259 0.00246 A25 A26 A27 A28 A29 1 -0.02764 0.01821 0.18909 -0.21273 0.10742 A30 D1 D2 D3 D4 1 -0.00740 0.13392 0.07028 -0.05977 -0.12340 D5 D6 D7 D8 D9 1 0.02785 0.17946 0.26856 -0.03600 0.11561 D10 D11 D12 D13 D14 1 0.20471 0.08426 0.13340 0.17796 -0.06269 D15 D16 D17 D18 D19 1 -0.01354 0.03101 -0.08104 -0.03190 0.01266 D20 D21 D22 D23 D24 1 0.15910 0.18362 -0.07339 -0.04887 0.19624 D25 D26 D27 D28 D29 1 0.22076 0.02298 -0.11007 0.04678 -0.08627 D30 D31 D32 D33 D34 1 0.14735 0.08372 0.17494 -0.13100 0.02099 D35 D36 D37 D38 D39 1 0.24386 -0.06208 0.08991 0.32809 0.02215 D40 D41 D42 1 0.17413 0.15965 0.18345 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00140 0.00145 -0.01225 -0.02411 2 R2 -0.00223 -0.00138 -0.02484 0.00347 3 R3 0.04086 0.02686 0.01051 0.00851 4 R4 -0.00006 -0.00097 0.00302 0.01063 5 R5 -0.03297 -0.06358 -0.00615 0.01953 6 R6 -0.00176 0.00024 -0.00215 0.02017 7 R7 -0.00219 0.00089 0.00098 0.02260 8 R8 0.64115 -0.16638 -0.00072 0.02353 9 R9 -0.00171 0.00017 0.00054 0.02452 10 R10 -0.00222 0.00185 0.00249 0.02633 11 R11 -0.03967 0.05661 -0.00027 0.02774 12 R12 -0.00005 -0.00152 -0.00474 0.03068 13 R13 0.03318 -0.05594 0.00274 0.03577 14 R14 0.00142 0.00042 -0.00312 0.03750 15 R15 0.00088 0.00168 -0.00721 0.06170 16 R16 -0.65035 -0.01486 0.00560 0.06996 17 A1 -0.00971 -0.02779 -0.00264 0.09244 18 A2 -0.00232 -0.05048 0.00071 0.09899 19 A3 -0.00002 0.03917 -0.00222 0.10484 20 A4 -0.00382 -0.00341 -0.00305 0.10646 21 A5 0.00279 -0.00313 -0.00396 0.11537 22 A6 0.00083 0.00321 -0.00700 0.12155 23 A7 0.00640 0.06846 -0.00786 0.12752 24 A8 0.00843 -0.00932 -0.00134 0.13857 25 A9 -0.09307 -0.12532 0.00048 0.15947 26 A10 0.01444 0.00388 0.00058 0.15999 27 A11 -0.00652 -0.06717 -0.00620 0.17154 28 A12 0.02652 0.09164 0.00829 0.22295 29 A13 -0.00404 0.07282 -0.00202 0.34412 30 A14 0.02697 -0.01189 -0.00011 0.34437 31 A15 -0.09207 0.14640 0.00002 0.34438 32 A16 0.01346 -0.02656 0.00005 0.34438 33 A17 0.00400 0.01205 -0.00006 0.34441 34 A18 0.00591 -0.06552 0.00009 0.34441 35 A19 -0.00866 -0.00844 0.00093 0.34536 36 A20 0.02009 0.00343 -0.00002 0.34598 37 A21 -0.01176 0.00677 -0.00195 0.34716 38 A22 -0.00018 -0.00671 0.00041 0.36086 39 A23 -0.00424 0.04259 0.00830 0.44042 40 A24 -0.01250 0.00246 -0.01106 0.46485 41 A25 -0.01625 -0.02764 -0.00584 0.48886 42 A26 -0.00189 0.01821 -0.00032 0.49051 43 A27 0.07403 0.18909 0.000001000.00000 44 A28 0.07492 -0.21273 0.000001000.00000 45 A29 -0.01887 0.10742 0.000001000.00000 46 A30 0.00265 -0.00740 0.000001000.00000 47 D1 0.05140 0.13392 0.000001000.00000 48 D2 0.04771 0.07028 0.000001000.00000 49 D3 -0.00819 -0.05977 0.000001000.00000 50 D4 -0.01188 -0.12340 0.000001000.00000 51 D5 -0.00588 0.02785 0.000001000.00000 52 D6 0.06862 0.17946 0.000001000.00000 53 D7 0.08012 0.26856 0.000001000.00000 54 D8 -0.00972 -0.03600 0.000001000.00000 55 D9 0.06478 0.11561 0.000001000.00000 56 D10 0.07628 0.20471 0.000001000.00000 57 D11 0.02941 0.08426 0.000001000.00000 58 D12 0.07843 0.13340 0.000001000.00000 59 D13 -0.01304 0.17796 0.000001000.00000 60 D14 -0.00076 -0.06269 0.000001000.00000 61 D15 0.04826 -0.01354 0.000001000.00000 62 D16 -0.04322 0.03101 0.000001000.00000 63 D17 -0.05193 -0.08104 0.000001000.00000 64 D18 -0.00291 -0.03190 0.000001000.00000 65 D19 -0.09439 0.01266 0.000001000.00000 66 D20 -0.08290 0.15910 0.000001000.00000 67 D21 -0.08806 0.18362 0.000001000.00000 68 D22 0.01093 -0.07339 0.000001000.00000 69 D23 0.00577 -0.04887 0.000001000.00000 70 D24 -0.06870 0.19624 0.000001000.00000 71 D25 -0.07386 0.22076 0.000001000.00000 72 D26 -0.05019 0.02298 0.000001000.00000 73 D27 0.01101 -0.11007 0.000001000.00000 74 D28 -0.05521 0.04678 0.000001000.00000 75 D29 0.00600 -0.08627 0.000001000.00000 76 D30 0.07727 0.14735 0.000001000.00000 77 D31 0.07358 0.08372 0.000001000.00000 78 D32 -0.09552 0.17494 0.000001000.00000 79 D33 -0.00659 -0.13100 0.000001000.00000 80 D34 -0.05572 0.02099 0.000001000.00000 81 D35 -0.04524 0.24386 0.000001000.00000 82 D36 0.04369 -0.06208 0.000001000.00000 83 D37 -0.00544 0.08991 0.000001000.00000 84 D38 0.00077 0.32809 0.000001000.00000 85 D39 0.08969 0.02215 0.000001000.00000 86 D40 0.04056 0.17413 0.000001000.00000 87 D41 -0.07257 0.15965 0.000001000.00000 88 D42 -0.07759 0.18345 0.000001000.00000 RFO step: Lambda0=5.129998373D-03 Lambda=-2.76792058D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.05063163 RMS(Int)= 0.00102592 Iteration 2 RMS(Cart)= 0.00133050 RMS(Int)= 0.00026774 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00026774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05453 -0.00013 0.00000 -0.00096 -0.00096 2.05357 R2 2.04991 0.00051 0.00000 0.00063 0.00063 2.05054 R3 2.60418 0.00418 0.00000 0.00618 0.00618 2.61037 R4 2.06177 -0.00047 0.00000 0.00049 0.00049 2.06226 R5 2.64928 0.00524 0.00000 -0.00716 -0.00744 2.64183 R6 2.05463 -0.00170 0.00000 -0.00138 -0.00138 2.05326 R7 2.05606 -0.00051 0.00000 -0.00139 -0.00139 2.05468 R8 6.40785 -0.00141 0.00000 -0.03872 -0.03820 6.36964 R9 2.05607 -0.00150 0.00000 -0.00089 -0.00089 2.05519 R10 2.05525 -0.00059 0.00000 -0.00124 -0.00124 2.05401 R11 2.61673 -0.00659 0.00000 0.00043 0.00011 2.61685 R12 2.06202 -0.00046 0.00000 0.00044 0.00044 2.06246 R13 2.62735 0.01316 0.00000 0.00315 0.00308 2.63043 R14 2.05507 0.00000 0.00000 -0.00091 -0.00091 2.05416 R15 2.05323 -0.00154 0.00000 -0.00105 -0.00105 2.05218 R16 7.57640 -0.01952 0.00000 -0.20659 -0.20681 7.36959 A1 2.02219 0.00115 0.00000 0.00290 0.00254 2.02473 A2 2.06387 0.00623 0.00000 0.00695 0.00770 2.07157 A3 2.17151 -0.00631 0.00000 -0.01247 -0.01284 2.15867 A4 2.03698 -0.00226 0.00000 -0.00471 -0.00484 2.03214 A5 2.20764 0.00503 0.00000 0.00656 0.00648 2.21412 A6 2.03687 -0.00286 0.00000 -0.00342 -0.00359 2.03329 A7 2.15683 -0.00355 0.00000 -0.00406 -0.00468 2.15215 A8 2.03620 0.00179 0.00000 0.00792 0.00810 2.04429 A9 1.03167 -0.00003 0.00000 -0.02325 -0.02323 1.00845 A10 1.99790 0.00236 0.00000 0.00917 0.00911 2.00701 A11 1.73435 -0.00211 0.00000 -0.02055 -0.02038 1.71397 A12 2.33364 -0.00094 0.00000 0.01433 0.01417 2.34781 A13 1.66739 -0.00339 0.00000 -0.00160 -0.00130 1.66609 A14 2.36908 0.00292 0.00000 0.00345 0.00311 2.37220 A15 0.99692 -0.00773 0.00000 -0.00484 -0.00487 0.99205 A16 1.99929 0.00145 0.00000 0.00340 0.00338 2.00267 A17 2.16698 -0.00606 0.00000 -0.01567 -0.01560 2.15138 A18 2.06333 0.00666 0.00000 0.00999 0.00993 2.07326 A19 2.03446 -0.00148 0.00000 -0.00126 -0.00123 2.03323 A20 2.21363 0.00356 0.00000 0.00449 0.00421 2.21785 A21 2.03180 -0.00224 0.00000 -0.00450 -0.00437 2.02742 A22 2.03762 0.00034 0.00000 0.00196 0.00220 2.03982 A23 2.17978 -0.00331 0.00000 -0.00785 -0.00809 2.17169 A24 2.01819 0.00295 0.00000 0.00955 0.00951 2.02770 A25 2.39853 0.00068 0.00000 -0.01008 -0.01043 2.38810 A26 1.69433 -0.00191 0.00000 -0.00966 -0.00935 1.68498 A27 0.82418 -0.00598 0.00000 0.02817 0.02787 0.85205 A28 0.90083 0.00309 0.00000 -0.00926 -0.00943 0.89140 A29 2.36040 -0.00275 0.00000 0.00505 0.00536 2.36576 A30 1.72394 -0.00216 0.00000 -0.01167 -0.01191 1.71203 D1 0.24956 -0.00478 0.00000 -0.00315 -0.00322 0.24634 D2 -2.95686 -0.00654 0.00000 -0.03347 -0.03370 -2.99056 D3 3.13943 0.00068 0.00000 -0.01521 -0.01491 3.12451 D4 -0.06700 -0.00108 0.00000 -0.04552 -0.04539 -0.11238 D5 0.06397 0.00265 0.00000 0.03918 0.03933 0.10331 D6 2.73154 0.00484 0.00000 0.07329 0.07335 2.80489 D7 -1.33661 0.00307 0.00000 0.08309 0.08307 -1.25355 D8 3.14074 0.00091 0.00000 0.00883 0.00880 -3.13365 D9 -0.47488 0.00311 0.00000 0.04294 0.04282 -0.43206 D10 1.74015 0.00133 0.00000 0.05273 0.05254 1.79269 D11 -1.03857 -0.00210 0.00000 0.01416 0.01421 -1.02436 D12 1.30419 -0.00130 0.00000 0.02185 0.02197 1.32617 D13 3.01890 0.00006 0.00000 0.03072 0.03092 3.04983 D14 3.08610 0.00080 0.00000 0.00179 0.00153 3.08763 D15 -0.85432 0.00160 0.00000 0.00948 0.00929 -0.84503 D16 0.86039 0.00296 0.00000 0.01835 0.01824 0.87863 D17 0.68441 0.00092 0.00000 -0.00122 -0.00134 0.68307 D18 3.02718 0.00171 0.00000 0.00647 0.00642 3.03360 D19 -1.54130 0.00307 0.00000 0.01534 0.01537 -1.52593 D20 -1.89390 -0.00561 0.00000 -0.00466 -0.00408 -1.89798 D21 1.15694 -0.00791 0.00000 -0.02237 -0.02183 1.13511 D22 3.12304 0.00115 0.00000 -0.01179 -0.01159 3.11145 D23 -0.10930 -0.00115 0.00000 -0.02951 -0.02935 -0.13865 D24 0.34678 -0.00609 0.00000 -0.00533 -0.00516 0.34162 D25 -2.88557 -0.00840 0.00000 -0.02305 -0.02291 -2.90848 D26 2.88434 0.00386 0.00000 0.03702 0.03726 2.92161 D27 0.08467 0.00333 0.00000 0.02230 0.02251 0.10718 D28 -0.34788 0.00159 0.00000 0.01948 0.01970 -0.32818 D29 3.13564 0.00106 0.00000 0.00475 0.00495 3.14058 D30 -2.01802 -0.00144 0.00000 0.01794 0.01736 -2.00066 D31 1.05874 -0.00319 0.00000 -0.01238 -0.01311 1.04563 D32 1.43742 -0.00332 0.00000 0.00325 0.00363 1.44105 D33 3.02476 0.00245 0.00000 -0.00670 -0.00650 3.01826 D34 -0.79721 0.00054 0.00000 -0.00044 -0.00029 -0.79750 D35 -1.03586 -0.00322 0.00000 0.03138 0.03142 -1.00445 D36 0.55147 0.00255 0.00000 0.02143 0.02129 0.57276 D37 3.01269 0.00064 0.00000 0.02768 0.02749 3.04018 D38 2.95423 0.00027 0.00000 0.05766 0.05742 3.01165 D39 -1.74162 0.00604 0.00000 0.04770 0.04730 -1.69432 D40 0.71959 0.00413 0.00000 0.05396 0.05350 0.77309 D41 -1.16544 0.00020 0.00000 0.04206 0.04263 -1.12281 D42 1.88552 -0.00207 0.00000 0.02452 0.02506 1.91059 Item Value Threshold Converged? Maximum Force 0.019525 0.000450 NO RMS Force 0.004200 0.000300 NO Maximum Displacement 0.166470 0.001800 NO RMS Displacement 0.051407 0.001200 NO Predicted change in Energy=-6.837223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466226 0.403418 -0.866956 2 1 0 -0.533840 0.722097 0.169765 3 1 0 0.501456 0.529642 -1.341402 4 6 0 -1.478423 -0.379240 -1.387553 5 1 0 -2.398506 -0.435279 -0.803392 6 6 0 -1.488501 -1.019764 -2.630142 7 1 0 -0.631777 -1.039706 -3.298114 8 1 0 -2.191365 -1.839117 -2.759900 9 6 0 -1.786248 2.324248 -2.329553 10 1 0 -2.678718 2.293290 -1.708812 11 1 0 -1.114179 3.152173 -2.119103 12 6 0 -1.687846 1.679330 -3.551028 13 1 0 -0.750793 1.808148 -4.095556 14 6 0 -2.603058 0.789605 -4.106310 15 1 0 -2.472007 0.541515 -5.156490 16 1 0 -3.573901 0.559952 -3.677310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086701 0.000000 3 H 1.085098 1.841874 0.000000 4 C 1.381346 2.128478 2.179017 0.000000 5 H 2.107406 2.400736 3.103273 1.091300 0.000000 6 C 2.485823 3.432919 2.832214 1.397998 2.122909 7 H 2.832056 3.890980 2.752415 2.191636 3.116135 8 H 3.404160 4.229674 3.856739 2.126703 2.416939 9 C 2.751588 3.222112 3.070935 2.879404 3.212322 10 H 3.029102 3.255487 3.654989 2.947259 2.888493 11 H 3.089235 3.388359 3.176911 3.624737 4.031178 12 C 3.213184 4.011524 3.316213 2.993693 3.539225 13 H 3.532435 4.406760 3.284519 3.556317 4.311178 14 C 3.899821 4.750898 4.165369 3.165856 3.528661 15 H 4.737334 5.670811 4.836995 4.004983 4.461949 16 H 4.192879 4.905940 4.697437 3.242854 3.260589 6 7 8 9 10 6 C 0.000000 7 H 1.086536 0.000000 8 H 1.087288 1.833316 0.000000 9 C 3.370671 3.686069 4.205107 0.000000 10 H 3.638927 4.221933 4.291747 1.087557 0.000000 11 H 4.219755 4.381168 5.146254 1.086934 1.831338 12 C 2.858825 2.927868 3.641276 1.384775 2.180031 13 H 3.269363 2.959789 4.142676 2.111230 3.106252 14 C 2.587494 2.808115 2.982028 2.485794 2.831041 15 H 3.128468 3.056186 3.389663 3.411740 3.872716 16 H 2.817970 3.370281 2.916947 2.850419 2.771425 11 12 13 14 15 11 H 0.000000 12 C 2.132784 0.000000 13 H 2.417606 1.091408 0.000000 14 C 3.427460 1.391964 2.113866 0.000000 15 H 4.229060 2.118264 2.385900 1.087015 0.000000 16 H 3.898442 2.196852 3.114942 1.085964 1.844583 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 1.793981 0.780651 -0.271364 2 1 0 2.412366 1.495913 0.264282 3 1 0 1.734132 0.914626 -1.346495 4 6 0 1.394013 -0.369511 0.380764 5 1 0 1.522045 -0.383042 1.464444 6 6 0 0.747449 -1.472478 -0.184760 7 1 0 0.568180 -1.576817 -1.251314 8 1 0 0.787715 -2.407918 0.367982 9 6 0 -0.809681 1.480932 0.277991 10 1 0 -0.655251 1.511845 1.354084 11 1 0 -0.803480 2.451842 -0.210599 12 6 0 -1.396034 0.409612 -0.374747 13 1 0 -1.523291 0.507628 -1.454271 14 6 0 -1.732019 -0.825038 0.173263 15 1 0 -2.371877 -1.469848 -0.423732 16 1 0 -1.656793 -1.069240 1.228737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4982251 2.8454336 1.9822295 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6753517256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573671. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.523443251 A.U. after 14 cycles Convg = 0.4821D-08 -V/T = 2.0108 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013637731 0.004801232 -0.005361783 2 1 -0.000523756 0.005555968 -0.001809952 3 1 -0.000833979 -0.001765822 -0.002820476 4 6 0.007738086 -0.006578228 -0.002283813 5 1 0.002084531 -0.004623897 0.002122771 6 6 -0.008392717 -0.000591128 -0.005145822 7 1 0.002257598 0.000392015 0.004867615 8 1 -0.002648437 0.003417351 -0.004797823 9 6 0.006592851 0.004012347 -0.003465616 10 1 -0.000342452 -0.002890298 -0.002668806 11 1 0.002839285 -0.003564908 0.003084974 12 6 -0.005407828 0.012715942 0.007162413 13 1 -0.002573591 0.004260936 -0.002628280 14 6 0.011933270 -0.012204745 0.010439398 15 1 0.000371454 -0.008536320 0.002013217 16 1 0.000543416 0.005599553 0.001291983 ------------------------------------------------------------------- Cartesian Forces: Max 0.013637731 RMS 0.005576362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018424652 RMS 0.003457689 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 --- -0.02737 0.00459 0.00905 0.01061 0.01951 Eigenvalues --- 0.02101 0.02243 0.02356 0.02446 0.02582 Eigenvalues --- 0.02736 0.03113 0.03484 0.03757 0.06308 Eigenvalues --- 0.06899 0.09271 0.09894 0.10446 0.10755 Eigenvalues --- 0.11585 0.12204 0.12771 0.13808 0.15922 Eigenvalues --- 0.15974 0.17324 0.22414 0.34412 0.34437 Eigenvalues --- 0.34438 0.34438 0.34441 0.34441 0.34537 Eigenvalues --- 0.34598 0.34717 0.36086 0.43952 0.46524 Eigenvalues --- 0.48905 0.490671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00140 -0.00160 0.02924 -0.00100 -0.06398 R6 R7 R8 R9 R10 1 0.00012 0.00102 -0.16218 -0.00018 0.00192 R11 R12 R13 R14 R15 1 0.05788 -0.00164 -0.05578 0.00050 0.00137 R16 A1 A2 A3 A4 1 -0.07644 -0.02751 -0.04788 0.03326 -0.00109 A5 A6 A7 A8 A9 1 -0.00852 0.00418 0.05971 -0.00412 -0.12503 A10 A11 A12 A13 A14 1 0.00244 -0.06740 0.09397 0.06743 -0.01083 A15 A16 A17 A18 A19 1 0.15056 -0.02618 0.00784 -0.06287 -0.00696 A20 A21 A22 A23 A24 1 0.00120 0.00713 -0.00190 0.03652 0.00062 A25 A26 A27 A28 A29 1 -0.02850 0.01141 0.20227 -0.20107 0.10730 A30 D1 D2 D3 D4 1 -0.01239 0.13327 0.06259 -0.06444 -0.13512 D5 D6 D7 D8 D9 1 0.03986 0.19118 0.28464 -0.03111 0.12021 D10 D11 D12 D13 D14 1 0.21367 0.08815 0.13163 0.18347 -0.06101 D15 D16 D17 D18 D19 1 -0.01753 0.03431 -0.07834 -0.03486 0.01699 D20 D21 D22 D23 D24 1 0.15239 0.16861 -0.07436 -0.05814 0.19206 D25 D26 D27 D28 D29 1 0.20828 0.03799 -0.08882 0.05341 -0.07340 D30 D31 D32 D33 D34 1 0.13852 0.06783 0.16402 -0.12896 0.01121 D35 D36 D37 D38 D39 1 0.24167 -0.05131 0.08886 0.32305 0.03007 D40 D41 D42 1 0.17023 0.17546 0.19087 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00142 0.00140 -0.00605 -0.02737 2 R2 -0.00225 -0.00160 -0.02105 0.00459 3 R3 0.03933 0.02924 0.01324 0.00905 4 R4 -0.00003 -0.00100 0.00698 0.01061 5 R5 -0.03404 -0.06398 -0.00516 0.01951 6 R6 -0.00173 0.00012 0.00091 0.02101 7 R7 -0.00216 0.00102 0.00040 0.02243 8 R8 0.64082 -0.16218 -0.00079 0.02356 9 R9 -0.00167 -0.00018 0.00038 0.02446 10 R10 -0.00218 0.00192 0.00244 0.02582 11 R11 -0.03881 0.05788 0.00085 0.02736 12 R12 -0.00003 -0.00164 -0.00350 0.03113 13 R13 0.03406 -0.05578 0.00161 0.03484 14 R14 0.00144 0.00050 -0.00263 0.03757 15 R15 0.00091 0.00137 -0.00596 0.06308 16 R16 -0.65575 -0.07644 0.00428 0.06899 17 A1 -0.01117 -0.02751 -0.00186 0.09271 18 A2 0.00032 -0.04788 -0.00103 0.09894 19 A3 -0.00187 0.03326 -0.00261 0.10446 20 A4 -0.00335 -0.00109 -0.00020 0.10755 21 A5 0.00378 -0.00852 -0.00380 0.11585 22 A6 -0.00076 0.00418 -0.00581 0.12204 23 A7 0.00506 0.05971 -0.00536 0.12771 24 A8 0.00718 -0.00412 -0.00047 0.13808 25 A9 -0.09044 -0.12503 0.00026 0.15922 26 A10 0.01454 0.00244 0.00049 0.15974 27 A11 -0.00562 -0.06740 -0.00369 0.17324 28 A12 0.02446 0.09397 0.00534 0.22414 29 A13 -0.00433 0.06743 -0.00141 0.34412 30 A14 0.02546 -0.01083 -0.00009 0.34437 31 A15 -0.08947 0.15056 0.00001 0.34438 32 A16 0.01409 -0.02618 0.00002 0.34438 33 A17 0.00370 0.00784 0.00000 0.34441 34 A18 0.00525 -0.06287 0.00004 0.34441 35 A19 -0.00707 -0.00696 0.00070 0.34537 36 A20 0.01562 0.00120 -0.00001 0.34598 37 A21 -0.00892 0.00713 -0.00153 0.34717 38 A22 0.00001 -0.00190 0.00022 0.36086 39 A23 -0.00371 0.03652 0.00599 0.43952 40 A24 -0.01234 0.00062 -0.00744 0.46524 41 A25 -0.01680 -0.02850 0.00325 0.48905 42 A26 -0.00131 0.01141 0.00042 0.49067 43 A27 0.07418 0.20227 0.000001000.00000 44 A28 0.07357 -0.20107 0.000001000.00000 45 A29 -0.01710 0.10730 0.000001000.00000 46 A30 0.00174 -0.01239 0.000001000.00000 47 D1 0.05176 0.13327 0.000001000.00000 48 D2 0.04740 0.06259 0.000001000.00000 49 D3 -0.00814 -0.06444 0.000001000.00000 50 D4 -0.01251 -0.13512 0.000001000.00000 51 D5 -0.00496 0.03986 0.000001000.00000 52 D6 0.06866 0.19118 0.000001000.00000 53 D7 0.08027 0.28464 0.000001000.00000 54 D8 -0.00945 -0.03111 0.000001000.00000 55 D9 0.06418 0.12021 0.000001000.00000 56 D10 0.07578 0.21367 0.000001000.00000 57 D11 0.03225 0.08815 0.000001000.00000 58 D12 0.08096 0.13163 0.000001000.00000 59 D13 -0.00830 0.18347 0.000001000.00000 60 D14 -0.00083 -0.06101 0.000001000.00000 61 D15 0.04787 -0.01753 0.000001000.00000 62 D16 -0.04139 0.03431 0.000001000.00000 63 D17 -0.05125 -0.07834 0.000001000.00000 64 D18 -0.00254 -0.03486 0.000001000.00000 65 D19 -0.09181 0.01699 0.000001000.00000 66 D20 -0.07923 0.15239 0.000001000.00000 67 D21 -0.08421 0.16861 0.000001000.00000 68 D22 0.00976 -0.07436 0.000001000.00000 69 D23 0.00478 -0.05814 0.000001000.00000 70 D24 -0.06701 0.19206 0.000001000.00000 71 D25 -0.07199 0.20828 0.000001000.00000 72 D26 -0.04882 0.03799 0.000001000.00000 73 D27 0.01130 -0.08882 0.000001000.00000 74 D28 -0.05369 0.05341 0.000001000.00000 75 D29 0.00642 -0.07340 0.000001000.00000 76 D30 0.07431 0.13852 0.000001000.00000 77 D31 0.06995 0.06783 0.000001000.00000 78 D32 -0.09359 0.16402 0.000001000.00000 79 D33 -0.00526 -0.12896 0.000001000.00000 80 D34 -0.05340 0.01121 0.000001000.00000 81 D35 -0.04378 0.24167 0.000001000.00000 82 D36 0.04455 -0.05131 0.000001000.00000 83 D37 -0.00359 0.08886 0.000001000.00000 84 D38 0.00073 0.32305 0.000001000.00000 85 D39 0.08906 0.03007 0.000001000.00000 86 D40 0.04092 0.17023 0.000001000.00000 87 D41 -0.07021 0.17546 0.000001000.00000 88 D42 -0.07508 0.19087 0.000001000.00000 RFO step: Lambda0=1.276582875D-03 Lambda=-2.45686767D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.04371397 RMS(Int)= 0.00235030 Iteration 2 RMS(Cart)= 0.00355647 RMS(Int)= 0.00018226 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00018225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05357 -0.00007 0.00000 -0.00089 -0.00089 2.05267 R2 2.05054 0.00029 0.00000 0.00037 0.00037 2.05091 R3 2.61037 0.00346 0.00000 0.00471 0.00460 2.61497 R4 2.06226 -0.00038 0.00000 0.00048 0.00048 2.06274 R5 2.64183 0.00337 0.00000 -0.00307 -0.00326 2.63857 R6 2.05326 -0.00122 0.00000 -0.00112 -0.00112 2.05213 R7 2.05468 -0.00029 0.00000 -0.00101 -0.00101 2.05367 R8 6.36964 -0.00082 0.00000 -0.02098 -0.02057 6.34907 R9 2.05519 -0.00116 0.00000 -0.00092 -0.00092 2.05426 R10 2.05401 -0.00036 0.00000 -0.00100 -0.00100 2.05301 R11 2.61685 -0.00392 0.00000 -0.00133 -0.00153 2.61531 R12 2.06246 -0.00040 0.00000 0.00039 0.00039 2.06285 R13 2.63043 0.00864 0.00000 0.00456 0.00442 2.63485 R14 2.05416 0.00005 0.00000 -0.00068 -0.00068 2.05348 R15 2.05218 -0.00116 0.00000 -0.00113 -0.00113 2.05104 R16 7.36959 -0.01842 0.00000 -0.22162 -0.22175 7.14785 A1 2.02473 0.00119 0.00000 0.00531 0.00503 2.02976 A2 2.07157 0.00439 0.00000 0.00817 0.00869 2.08026 A3 2.15867 -0.00480 0.00000 -0.01419 -0.01435 2.14432 A4 2.03214 -0.00120 0.00000 -0.00133 -0.00141 2.03074 A5 2.21412 0.00278 0.00000 0.00022 0.00001 2.21414 A6 2.03329 -0.00172 0.00000 -0.00120 -0.00129 2.03199 A7 2.15215 -0.00306 0.00000 -0.01104 -0.01124 2.14091 A8 2.04429 0.00178 0.00000 0.00999 0.01001 2.05431 A9 1.00845 -0.00030 0.00000 -0.01341 -0.01336 0.99509 A10 2.00701 0.00172 0.00000 0.00655 0.00660 2.01361 A11 1.71397 -0.00202 0.00000 -0.01512 -0.01517 1.69880 A12 2.34781 -0.00012 0.00000 0.01147 0.01142 2.35923 A13 1.66609 -0.00316 0.00000 -0.01205 -0.01195 1.65414 A14 2.37220 0.00228 0.00000 0.00749 0.00733 2.37952 A15 0.99205 -0.00523 0.00000 -0.00883 -0.00888 0.98317 A16 2.00267 0.00139 0.00000 0.00486 0.00488 2.00755 A17 2.15138 -0.00464 0.00000 -0.01410 -0.01414 2.13725 A18 2.07326 0.00481 0.00000 0.01219 0.01216 2.08542 A19 2.03323 -0.00078 0.00000 0.00086 0.00085 2.03408 A20 2.21785 0.00192 0.00000 0.00043 0.00011 2.21795 A21 2.02742 -0.00133 0.00000 -0.00352 -0.00346 2.02396 A22 2.03982 0.00077 0.00000 0.00535 0.00565 2.04548 A23 2.17169 -0.00292 0.00000 -0.01225 -0.01237 2.15932 A24 2.02770 0.00209 0.00000 0.00643 0.00632 2.03402 A25 2.38810 0.00050 0.00000 -0.00586 -0.00606 2.38204 A26 1.68498 -0.00212 0.00000 -0.01523 -0.01503 1.66994 A27 0.85205 -0.00342 0.00000 0.02191 0.02149 0.87354 A28 0.89140 0.00245 0.00000 0.01066 0.01031 0.90170 A29 2.36576 -0.00162 0.00000 -0.00077 -0.00061 2.36515 A30 1.71203 -0.00206 0.00000 -0.01210 -0.01211 1.69992 D1 0.24634 -0.00352 0.00000 -0.01036 -0.01042 0.23591 D2 -2.99056 -0.00547 0.00000 -0.04058 -0.04075 -3.03131 D3 3.12451 0.00030 0.00000 -0.01263 -0.01238 3.11213 D4 -0.11238 -0.00165 0.00000 -0.04285 -0.04271 -0.15509 D5 0.10331 0.00308 0.00000 0.04677 0.04693 0.15023 D6 2.80489 0.00471 0.00000 0.06310 0.06312 2.86801 D7 -1.25355 0.00381 0.00000 0.07059 0.07056 -1.18299 D8 -3.13365 0.00115 0.00000 0.01652 0.01657 -3.11707 D9 -0.43206 0.00279 0.00000 0.03285 0.03277 -0.39930 D10 1.79269 0.00188 0.00000 0.04035 0.04021 1.83290 D11 -1.02436 -0.00143 0.00000 0.00925 0.00931 -1.01505 D12 1.32617 -0.00112 0.00000 0.00823 0.00826 1.33443 D13 3.04983 0.00012 0.00000 0.01470 0.01472 3.06455 D14 3.08763 0.00086 0.00000 0.00910 0.00901 3.09664 D15 -0.84503 0.00116 0.00000 0.00808 0.00797 -0.83706 D16 0.87863 0.00240 0.00000 0.01455 0.01443 0.89306 D17 0.68307 0.00101 0.00000 0.00623 0.00626 0.68933 D18 3.03360 0.00131 0.00000 0.00521 0.00521 3.03881 D19 -1.52593 0.00255 0.00000 0.01167 0.01167 -1.51426 D20 -1.89798 -0.00455 0.00000 -0.02172 -0.02137 -1.91935 D21 1.13511 -0.00689 0.00000 -0.04774 -0.04747 1.08763 D22 3.11145 0.00067 0.00000 -0.00845 -0.00838 3.10307 D23 -0.13865 -0.00167 0.00000 -0.03447 -0.03448 -0.17313 D24 0.34162 -0.00467 0.00000 -0.01914 -0.01902 0.32261 D25 -2.90848 -0.00702 0.00000 -0.04517 -0.04512 -2.95360 D26 2.92161 0.00387 0.00000 0.04344 0.04365 2.96526 D27 0.10718 0.00366 0.00000 0.04366 0.04367 0.15085 D28 -0.32818 0.00157 0.00000 0.01773 0.01791 -0.31027 D29 3.14058 0.00135 0.00000 0.01794 0.01792 -3.12468 D30 -2.00066 -0.00119 0.00000 0.00302 0.00266 -1.99800 D31 1.04563 -0.00314 0.00000 -0.02720 -0.02767 1.01796 D32 1.44105 -0.00315 0.00000 -0.01807 -0.01783 1.42322 D33 3.01826 0.00191 0.00000 0.00212 0.00222 3.02048 D34 -0.79750 0.00007 0.00000 -0.00759 -0.00738 -0.80489 D35 -1.00445 -0.00252 0.00000 0.00692 0.00686 -0.99759 D36 0.57276 0.00253 0.00000 0.02711 0.02690 0.59967 D37 3.04018 0.00070 0.00000 0.01739 0.01731 3.05749 D38 3.01165 0.00024 0.00000 0.02434 0.02421 3.03586 D39 -1.69432 0.00529 0.00000 0.04454 0.04426 -1.65006 D40 0.77309 0.00346 0.00000 0.03482 0.03466 0.80776 D41 -1.12281 0.00132 0.00000 0.03918 0.03961 -1.08321 D42 1.91059 -0.00099 0.00000 0.01347 0.01386 1.92445 Item Value Threshold Converged? Maximum Force 0.018425 0.000450 NO RMS Force 0.003458 0.000300 NO Maximum Displacement 0.135120 0.001800 NO RMS Displacement 0.046705 0.001200 NO Predicted change in Energy=-7.557229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510158 0.446086 -0.909912 2 1 0 -0.581602 0.793600 0.116743 3 1 0 0.450316 0.580102 -1.397139 4 6 0 -1.497458 -0.383448 -1.411874 5 1 0 -2.411868 -0.461043 -0.820840 6 6 0 -1.505366 -1.018942 -2.655120 7 1 0 -0.643440 -1.025196 -3.315660 8 1 0 -2.210607 -1.832610 -2.802131 9 6 0 -1.751312 2.313226 -2.302516 10 1 0 -2.643363 2.273031 -1.682556 11 1 0 -1.073128 3.132102 -2.079397 12 6 0 -1.669181 1.675358 -3.527968 13 1 0 -0.741252 1.810188 -4.086884 14 6 0 -2.576415 0.761374 -4.062420 15 1 0 -2.446710 0.484753 -5.105241 16 1 0 -3.542387 0.541732 -3.618943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086228 0.000000 3 H 1.085292 1.844525 0.000000 4 C 1.383783 2.135627 2.173124 0.000000 5 H 2.108867 2.408955 3.099710 1.091553 0.000000 6 C 2.486463 3.438295 2.822083 1.396273 2.120750 7 H 2.823129 3.885001 2.730203 2.183024 3.109620 8 H 3.415329 4.250936 3.856902 2.131072 2.418102 9 C 2.639323 3.087118 2.944587 2.851269 3.213762 10 H 2.912949 3.110795 3.538123 2.905726 2.875987 11 H 2.983172 3.245492 3.049436 3.603434 4.035701 12 C 3.115872 3.904387 3.198794 2.957368 3.527653 13 H 3.465159 4.327750 3.188679 3.541125 4.314683 14 C 3.782477 4.630952 4.037039 3.082233 3.468317 15 H 4.620879 5.553659 4.706578 3.910986 4.387692 16 H 4.067237 4.773368 4.569416 3.147833 3.180097 6 7 8 9 10 6 C 0.000000 7 H 1.085941 0.000000 8 H 1.086754 1.836204 0.000000 9 C 3.359786 3.660451 4.201014 0.000000 10 H 3.616352 4.188677 4.277500 1.087069 0.000000 11 H 4.213010 4.358452 5.144373 1.086405 1.833337 12 C 2.836890 2.896586 3.622957 1.383963 2.170665 13 H 3.261562 2.940026 4.132744 2.111217 3.100491 14 C 2.509415 2.736032 2.907042 2.487228 2.820167 15 H 3.024949 2.955389 3.275703 3.417918 3.866702 16 H 2.741189 3.309251 2.842239 2.842379 2.748679 11 12 13 14 15 11 H 0.000000 12 C 2.139098 0.000000 13 H 2.426438 1.091613 0.000000 14 C 3.436947 1.394302 2.113866 0.000000 15 H 4.248638 2.123648 2.387973 1.086655 0.000000 16 H 3.895826 2.191411 3.110355 1.085365 1.847387 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 1.710730 -0.806752 0.269165 2 1 0 2.304901 -1.544962 -0.261775 3 1 0 1.619113 -0.944473 1.341778 4 6 0 1.378246 0.376269 -0.367050 5 1 0 1.538804 0.407761 -1.446270 6 6 0 0.733174 1.478365 0.197612 7 1 0 0.541925 1.563017 1.263223 8 1 0 0.772698 2.419373 -0.344584 9 6 0 -0.781561 -1.482947 -0.276059 10 1 0 -0.609316 -1.502073 -1.349226 11 1 0 -0.774613 -2.455580 0.207896 12 6 0 -1.378299 -0.409178 0.361339 13 1 0 -1.538064 -0.507563 1.436706 14 6 0 -1.663387 0.840978 -0.186304 15 1 0 -2.284692 1.510897 0.401920 16 1 0 -1.564171 1.073187 -1.241885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4498082 3.0170585 2.0494284 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5436492965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573671. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.530928965 A.U. after 15 cycles Convg = 0.6264D-08 -V/T = 2.0107 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013915300 0.004238540 -0.008266164 2 1 -0.000425391 0.004323459 -0.001521441 3 1 -0.000493903 -0.001463147 -0.001667699 4 6 0.006751644 -0.006949367 0.001214879 5 1 0.002020204 -0.004086348 0.001935291 6 6 -0.007300171 0.002405945 -0.005109758 7 1 0.002215874 -0.000677537 0.004147389 8 1 -0.002022516 0.002707742 -0.004123762 9 6 0.005493943 0.000931192 -0.001591186 10 1 -0.000328332 -0.001751895 -0.002044545 11 1 0.002354800 -0.002796918 0.002102560 12 6 -0.004882528 0.011521910 0.002321623 13 1 -0.002322891 0.003883768 -0.002248408 14 6 0.013240959 -0.010138657 0.012693342 15 1 -0.000147029 -0.007334693 0.001909479 16 1 -0.000239362 0.005186006 0.000248399 ------------------------------------------------------------------- Cartesian Forces: Max 0.013915300 RMS 0.005268447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016858583 RMS 0.002916954 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.02727 0.00552 0.00876 0.01048 0.01935 Eigenvalues --- 0.02181 0.02287 0.02360 0.02444 0.02545 Eigenvalues --- 0.02751 0.03143 0.03448 0.03762 0.06324 Eigenvalues --- 0.06836 0.09239 0.09801 0.10247 0.11083 Eigenvalues --- 0.11631 0.12252 0.12739 0.13785 0.15879 Eigenvalues --- 0.15935 0.17405 0.22574 0.34412 0.34437 Eigenvalues --- 0.34438 0.34438 0.34441 0.34441 0.34537 Eigenvalues --- 0.34598 0.34718 0.36086 0.43919 0.46566 Eigenvalues --- 0.48907 0.490711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00156 -0.00178 0.02838 -0.00136 -0.06261 R6 R7 R8 R9 R10 1 0.00031 0.00121 -0.16377 -0.00034 0.00212 R11 R12 R13 R14 R15 1 0.05810 -0.00195 -0.05598 0.00053 0.00154 R16 A1 A2 A3 A4 1 -0.06244 -0.02994 -0.04535 0.03145 0.00112 A5 A6 A7 A8 A9 1 -0.01379 0.00547 0.05801 -0.00470 -0.11928 A10 A11 A12 A13 A14 1 0.00031 -0.06621 0.09427 0.06948 -0.01060 A15 A16 A17 A18 A19 1 0.15274 -0.02634 0.00726 -0.06217 -0.00511 A20 A21 A22 A23 A24 1 -0.00362 0.01040 -0.00387 0.03786 -0.00040 A25 A26 A27 A28 A29 1 -0.02687 0.01273 0.20339 -0.19750 0.11101 A30 D1 D2 D3 D4 1 -0.01362 0.13770 0.06693 -0.06503 -0.13581 D5 D6 D7 D8 D9 1 0.04310 0.18772 0.28395 -0.02800 0.11662 D10 D11 D12 D13 D14 1 0.21286 0.08637 0.13343 0.18915 -0.06548 D15 D16 D17 D18 D19 1 -0.01841 0.03730 -0.08040 -0.03334 0.02238 D20 D21 D22 D23 D24 1 0.15671 0.17308 -0.07486 -0.05850 0.19827 D25 D26 D27 D28 D29 1 0.21463 0.03875 -0.08084 0.05400 -0.06559 D30 D31 D32 D33 D34 1 0.13327 0.06249 0.16659 -0.12150 0.01507 D35 D36 D37 D38 D39 1 0.24048 -0.04761 0.08896 0.32012 0.03203 D40 D41 D42 1 0.16860 0.17599 0.19124 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00147 0.00156 -0.00457 -0.02727 2 R2 -0.00229 -0.00178 -0.01900 0.00552 3 R3 0.03826 0.02838 0.01237 0.00876 4 R4 -0.00001 -0.00136 0.00672 0.01048 5 R5 -0.03401 -0.06261 -0.00247 0.01935 6 R6 -0.00167 0.00031 0.00103 0.02181 7 R7 -0.00210 0.00121 0.00069 0.02287 8 R8 0.64185 -0.16377 -0.00079 0.02360 9 R9 -0.00162 -0.00034 0.00000 0.02444 10 R10 -0.00212 0.00212 0.00204 0.02545 11 R11 -0.03803 0.05810 0.00223 0.02751 12 R12 -0.00001 -0.00195 -0.00248 0.03143 13 R13 0.03378 -0.05598 0.00039 0.03448 14 R14 0.00149 0.00053 0.00236 0.03762 15 R15 0.00096 0.00154 -0.00443 0.06324 16 R16 -0.65923 -0.06244 0.00319 0.06836 17 A1 -0.01230 -0.02994 -0.00123 0.09239 18 A2 0.00209 -0.04535 -0.00089 0.09801 19 A3 -0.00277 0.03145 -0.00162 0.10247 20 A4 -0.00165 0.00112 -0.00049 0.11083 21 A5 0.00249 -0.01379 -0.00312 0.11631 22 A6 -0.00128 0.00547 -0.00445 0.12252 23 A7 0.00453 0.05801 -0.00343 0.12739 24 A8 0.00572 -0.00470 -0.00021 0.13785 25 A9 -0.08723 -0.11928 0.00032 0.15879 26 A10 0.01490 0.00031 0.00044 0.15935 27 A11 -0.00541 -0.06621 -0.00283 0.17405 28 A12 0.02280 0.09427 0.00231 0.22574 29 A13 -0.00410 0.06948 -0.00091 0.34412 30 A14 0.02394 -0.01060 -0.00006 0.34437 31 A15 -0.08657 0.15274 -0.00001 0.34438 32 A16 0.01459 -0.02634 0.00000 0.34438 33 A17 0.00319 0.00726 0.00000 0.34441 34 A18 0.00396 -0.06217 -0.00004 0.34441 35 A19 -0.00633 -0.00511 0.00038 0.34537 36 A20 0.01218 -0.00362 -0.00002 0.34598 37 A21 -0.00628 0.01040 -0.00108 0.34718 38 A22 0.00110 -0.00387 0.00011 0.36086 39 A23 -0.00427 0.03786 0.00422 0.43919 40 A24 -0.01299 -0.00040 -0.00454 0.46566 41 A25 -0.01710 -0.02687 0.00295 0.48907 42 A26 -0.00100 0.01273 0.00024 0.49071 43 A27 0.07446 0.20339 0.000001000.00000 44 A28 0.07337 -0.19750 0.000001000.00000 45 A29 -0.01648 0.11101 0.000001000.00000 46 A30 0.00160 -0.01362 0.000001000.00000 47 D1 0.05236 0.13770 0.000001000.00000 48 D2 0.04799 0.06693 0.000001000.00000 49 D3 -0.00804 -0.06503 0.000001000.00000 50 D4 -0.01241 -0.13581 0.000001000.00000 51 D5 -0.00413 0.04310 0.000001000.00000 52 D6 0.06759 0.18772 0.000001000.00000 53 D7 0.07867 0.28395 0.000001000.00000 54 D8 -0.00853 -0.02800 0.000001000.00000 55 D9 0.06319 0.11662 0.000001000.00000 56 D10 0.07427 0.21286 0.000001000.00000 57 D11 0.03415 0.08637 0.000001000.00000 58 D12 0.08232 0.13343 0.000001000.00000 59 D13 -0.00633 0.18915 0.000001000.00000 60 D14 -0.00038 -0.06548 0.000001000.00000 61 D15 0.04780 -0.01841 0.000001000.00000 62 D16 -0.04086 0.03730 0.000001000.00000 63 D17 -0.05000 -0.08040 0.000001000.00000 64 D18 -0.00183 -0.03334 0.000001000.00000 65 D19 -0.09048 0.02238 0.000001000.00000 66 D20 -0.07626 0.15671 0.000001000.00000 67 D21 -0.08094 0.17308 0.000001000.00000 68 D22 0.00901 -0.07486 0.000001000.00000 69 D23 0.00434 -0.05850 0.000001000.00000 70 D24 -0.06543 0.19827 0.000001000.00000 71 D25 -0.07011 0.21463 0.000001000.00000 72 D26 -0.04858 0.03875 0.000001000.00000 73 D27 0.01156 -0.08084 0.000001000.00000 74 D28 -0.05325 0.05400 0.000001000.00000 75 D29 0.00690 -0.06559 0.000001000.00000 76 D30 0.07193 0.13327 0.000001000.00000 77 D31 0.06755 0.06249 0.000001000.00000 78 D32 -0.09165 0.16659 0.000001000.00000 79 D33 -0.00409 -0.12150 0.000001000.00000 80 D34 -0.05170 0.01507 0.000001000.00000 81 D35 -0.04248 0.24048 0.000001000.00000 82 D36 0.04508 -0.04761 0.000001000.00000 83 D37 -0.00253 0.08896 0.000001000.00000 84 D38 0.00125 0.32012 0.000001000.00000 85 D39 0.08881 0.03203 0.000001000.00000 86 D40 0.04120 0.16860 0.000001000.00000 87 D41 -0.06778 0.17599 0.000001000.00000 88 D42 -0.07245 0.19124 0.000001000.00000 RFO step: Lambda0=7.460434687D-04 Lambda=-2.13739584D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.04054978 RMS(Int)= 0.00166383 Iteration 2 RMS(Cart)= 0.00244089 RMS(Int)= 0.00012432 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00012432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05267 -0.00003 0.00000 -0.00065 -0.00065 2.05202 R2 2.05091 0.00014 0.00000 0.00006 0.00006 2.05096 R3 2.61497 0.00168 0.00000 0.00211 0.00206 2.61703 R4 2.06274 -0.00036 0.00000 0.00010 0.00010 2.06283 R5 2.63857 0.00308 0.00000 -0.00103 -0.00110 2.63747 R6 2.05213 -0.00076 0.00000 -0.00060 -0.00060 2.05153 R7 2.05367 -0.00016 0.00000 -0.00064 -0.00064 2.05303 R8 6.34907 -0.00087 0.00000 -0.02460 -0.02435 6.32472 R9 2.05426 -0.00083 0.00000 -0.00083 -0.00083 2.05343 R10 2.05301 -0.00021 0.00000 -0.00062 -0.00062 2.05239 R11 2.61531 -0.00273 0.00000 -0.00071 -0.00079 2.61452 R12 2.06285 -0.00035 0.00000 0.00008 0.00008 2.06293 R13 2.63485 0.00582 0.00000 0.00294 0.00288 2.63773 R14 2.05348 0.00001 0.00000 -0.00060 -0.00060 2.05288 R15 2.05104 -0.00073 0.00000 -0.00066 -0.00066 2.05038 R16 7.14785 -0.01686 0.00000 -0.21485 -0.21498 6.93287 A1 2.02976 0.00077 0.00000 0.00313 0.00297 2.03272 A2 2.08026 0.00337 0.00000 0.00795 0.00823 2.08849 A3 2.14432 -0.00362 0.00000 -0.01286 -0.01297 2.13135 A4 2.03074 -0.00025 0.00000 0.00205 0.00193 2.03267 A5 2.21414 0.00074 0.00000 -0.00720 -0.00741 2.20673 A6 2.03199 -0.00068 0.00000 0.00184 0.00171 2.03370 A7 2.14091 -0.00223 0.00000 -0.01126 -0.01132 2.12959 A8 2.05431 0.00106 0.00000 0.00808 0.00802 2.06233 A9 0.99509 0.00044 0.00000 -0.00539 -0.00524 0.98985 A10 2.01361 0.00120 0.00000 0.00323 0.00330 2.01690 A11 1.69880 -0.00159 0.00000 -0.01200 -0.01208 1.68672 A12 2.35923 0.00003 0.00000 0.01292 0.01286 2.37209 A13 1.65414 -0.00257 0.00000 -0.01183 -0.01178 1.64237 A14 2.37952 0.00195 0.00000 0.01043 0.01030 2.38983 A15 0.98317 -0.00377 0.00000 -0.00632 -0.00631 0.97687 A16 2.00755 0.00102 0.00000 0.00352 0.00357 2.01112 A17 2.13725 -0.00352 0.00000 -0.01255 -0.01256 2.12469 A18 2.08542 0.00356 0.00000 0.01012 0.01007 2.09549 A19 2.03408 -0.00006 0.00000 0.00295 0.00284 2.03692 A20 2.21795 0.00007 0.00000 -0.00702 -0.00724 2.21072 A21 2.02396 -0.00026 0.00000 0.00084 0.00079 2.02475 A22 2.04548 0.00041 0.00000 0.00531 0.00550 2.05097 A23 2.15932 -0.00209 0.00000 -0.01195 -0.01211 2.14721 A24 2.03402 0.00140 0.00000 0.00274 0.00265 2.03666 A25 2.38204 0.00070 0.00000 -0.00143 -0.00163 2.38041 A26 1.66994 -0.00192 0.00000 -0.01476 -0.01457 1.65538 A27 0.87354 -0.00211 0.00000 0.02157 0.02129 0.89483 A28 0.90170 0.00281 0.00000 0.01734 0.01713 0.91884 A29 2.36515 -0.00111 0.00000 0.00097 0.00098 2.36613 A30 1.69992 -0.00169 0.00000 -0.00947 -0.00938 1.69054 D1 0.23591 -0.00262 0.00000 -0.00810 -0.00810 0.22782 D2 -3.03131 -0.00461 0.00000 -0.04074 -0.04077 -3.07208 D3 3.11213 -0.00014 0.00000 -0.01558 -0.01542 3.09672 D4 -0.15509 -0.00214 0.00000 -0.04822 -0.04809 -0.20318 D5 0.15023 0.00350 0.00000 0.05644 0.05654 0.20677 D6 2.86801 0.00393 0.00000 0.05758 0.05754 2.92554 D7 -1.18299 0.00360 0.00000 0.06892 0.06888 -1.11411 D8 -3.11707 0.00153 0.00000 0.02379 0.02386 -3.09321 D9 -0.39930 0.00196 0.00000 0.02494 0.02486 -0.37443 D10 1.83290 0.00163 0.00000 0.03627 0.03620 1.86910 D11 -1.01505 -0.00091 0.00000 0.00708 0.00708 -1.00797 D12 1.33443 -0.00077 0.00000 0.00721 0.00717 1.34160 D13 3.06455 0.00011 0.00000 0.01144 0.01139 3.07594 D14 3.09664 0.00084 0.00000 0.01095 0.01091 3.10755 D15 -0.83706 0.00098 0.00000 0.01109 0.01101 -0.82606 D16 0.89306 0.00186 0.00000 0.01531 0.01523 0.90829 D17 0.68933 0.00108 0.00000 0.00758 0.00764 0.69697 D18 3.03881 0.00123 0.00000 0.00771 0.00773 3.04654 D19 -1.51426 0.00210 0.00000 0.01193 0.01196 -1.50230 D20 -1.91935 -0.00375 0.00000 -0.02339 -0.02317 -1.94252 D21 1.08763 -0.00604 0.00000 -0.05328 -0.05310 1.03453 D22 3.10307 0.00023 0.00000 -0.01154 -0.01151 3.09157 D23 -0.17313 -0.00207 0.00000 -0.04142 -0.04144 -0.21457 D24 0.32261 -0.00353 0.00000 -0.01598 -0.01588 0.30673 D25 -2.95360 -0.00583 0.00000 -0.04587 -0.04581 -2.99941 D26 2.96526 0.00332 0.00000 0.04317 0.04326 3.00851 D27 0.15085 0.00405 0.00000 0.05641 0.05638 0.20723 D28 -0.31027 0.00105 0.00000 0.01358 0.01365 -0.29662 D29 -3.12468 0.00177 0.00000 0.02682 0.02678 -3.09790 D30 -1.99800 -0.00130 0.00000 -0.00244 -0.00270 -2.00070 D31 1.01796 -0.00330 0.00000 -0.03507 -0.03537 0.98259 D32 1.42322 -0.00260 0.00000 -0.01822 -0.01810 1.40512 D33 3.02048 0.00171 0.00000 0.00692 0.00696 3.02744 D34 -0.80489 -0.00003 0.00000 -0.00285 -0.00274 -0.80763 D35 -0.99759 -0.00180 0.00000 0.00273 0.00267 -0.99492 D36 0.59967 0.00251 0.00000 0.02786 0.02773 0.62740 D37 3.05749 0.00077 0.00000 0.01809 0.01803 3.07552 D38 3.03586 0.00027 0.00000 0.01805 0.01799 3.05385 D39 -1.65006 0.00458 0.00000 0.04319 0.04305 -1.60701 D40 0.80776 0.00283 0.00000 0.03342 0.03335 0.84111 D41 -1.08321 0.00176 0.00000 0.04180 0.04215 -1.04106 D42 1.92445 -0.00052 0.00000 0.01221 0.01254 1.93699 Item Value Threshold Converged? Maximum Force 0.016859 0.000450 NO RMS Force 0.002917 0.000300 NO Maximum Displacement 0.113664 0.001800 NO RMS Displacement 0.042639 0.001200 NO Predicted change in Energy=-6.808091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551489 0.480749 -0.949912 2 1 0 -0.622798 0.853748 0.067401 3 1 0 0.402195 0.617677 -1.449571 4 6 0 -1.516030 -0.389308 -1.430055 5 1 0 -2.423624 -0.487708 -0.831564 6 6 0 -1.522272 -1.012708 -2.678769 7 1 0 -0.652252 -1.009343 -3.328101 8 1 0 -2.227443 -1.822460 -2.844111 9 6 0 -1.721121 2.304491 -2.280807 10 1 0 -2.614228 2.255330 -1.663796 11 1 0 -1.040454 3.117593 -2.046032 12 6 0 -1.650855 1.675084 -3.510891 13 1 0 -0.732400 1.817982 -4.083371 14 6 0 -2.547694 0.733162 -4.017635 15 1 0 -2.422190 0.426638 -5.052247 16 1 0 -3.511276 0.529384 -3.562394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085881 0.000000 3 H 1.085321 1.845954 0.000000 4 C 1.384874 2.141361 2.166562 0.000000 5 H 2.111115 2.418805 3.096621 1.091604 0.000000 6 C 2.482293 3.440081 2.805826 1.395691 2.121374 7 H 2.808258 3.873165 2.699616 2.175577 3.105247 8 H 3.420758 4.267772 3.848897 2.135319 2.422890 9 C 2.542706 2.970699 2.836330 2.832384 3.223382 10 H 2.813123 2.987854 3.438984 2.873114 2.872837 11 H 2.897156 3.125065 2.947301 3.592208 4.047998 12 C 3.032103 3.812566 3.095506 2.934240 3.528970 13 H 3.411669 4.262707 3.108849 3.539250 4.330207 14 C 3.668715 4.517442 3.912817 3.003304 3.414229 15 H 4.509058 5.443439 4.581804 3.821933 4.318587 16 H 3.948134 4.650153 4.448266 3.061351 3.110449 6 7 8 9 10 6 C 0.000000 7 H 1.085623 0.000000 8 H 1.086418 1.837562 0.000000 9 C 3.346898 3.636042 4.195879 0.000000 10 H 3.592020 4.156603 4.262759 1.086628 0.000000 11 H 4.206173 4.338894 5.142956 1.086076 1.834767 12 C 2.816591 2.869976 3.606919 1.383545 2.162529 13 H 3.257240 2.927563 4.125984 2.112699 3.096271 14 C 2.427368 2.665423 2.830357 2.483721 2.803922 15 H 2.918042 2.857867 3.157885 3.420338 3.855204 16 H 2.667391 3.255240 2.774045 2.828096 2.718135 11 12 13 14 15 11 H 0.000000 12 C 2.144582 0.000000 13 H 2.436111 1.091656 0.000000 14 C 3.441584 1.395825 2.115762 0.000000 15 H 4.264712 2.128229 2.393732 1.086338 0.000000 16 H 3.886276 2.185509 3.107097 1.085016 1.848331 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 -1.624782 0.845000 0.269298 2 1 0 -2.189804 1.611313 -0.252865 3 1 0 -1.501233 0.979657 1.339123 4 6 0 -1.373423 -0.365721 -0.354279 5 1 0 -1.569286 -0.410172 -1.427248 6 6 0 -0.734261 -1.471270 0.208915 7 1 0 -0.536002 -1.540664 1.274023 8 1 0 -0.785722 -2.418301 -0.320977 9 6 0 0.777690 1.475160 -0.275112 10 1 0 0.588385 1.484795 -1.345080 11 1 0 0.785825 2.450616 0.202362 12 6 0 1.372386 0.393026 0.349003 13 1 0 1.567789 0.490043 1.418637 14 6 0 1.582619 -0.873287 -0.199250 15 1 0 2.177042 -1.577032 0.376542 16 1 0 1.461638 -1.087702 -1.255966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4199702 3.1820309 2.1136288 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3690347128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 20573667. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.537645811 A.U. after 15 cycles Convg = 0.5286D-08 -V/T = 2.0107 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013363916 0.003576963 -0.009411489 2 1 -0.000198403 0.003140307 -0.001109303 3 1 -0.000108941 -0.001181370 -0.000694850 4 6 0.006030143 -0.006716722 0.003666237 5 1 0.001840710 -0.003491206 0.001649293 6 6 -0.006645963 0.004837741 -0.005512364 7 1 0.002092594 -0.001521979 0.003575465 8 1 -0.001440087 0.001975682 -0.003464290 9 6 0.004573080 -0.001429552 -0.000660830 10 1 -0.000332475 -0.000766770 -0.001523426 11 1 0.001916259 -0.002080633 0.001329510 12 6 -0.004237015 0.010950381 -0.000471067 13 1 -0.002047475 0.003382989 -0.001879237 14 6 0.013402251 -0.009390221 0.013518290 15 1 -0.000670722 -0.006079307 0.001625738 16 1 -0.000810040 0.004793697 -0.000637676 ------------------------------------------------------------------- Cartesian Forces: Max 0.013518290 RMS 0.005102465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014680363 RMS 0.002524903 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- 0.01935 0.00646 0.00826 0.01030 -0.02626 Eigenvalues --- 0.02250 0.02340 0.02370 0.02440 0.02516 Eigenvalues --- 0.02816 0.03151 0.03468 0.03774 0.06317 Eigenvalues --- 0.06791 0.09165 0.09665 0.10025 0.11505 Eigenvalues --- 0.11641 0.12271 0.12674 0.13773 0.15818 Eigenvalues --- 0.15877 0.17508 0.22695 0.34413 0.34437 Eigenvalues --- 0.34438 0.34438 0.34441 0.34441 0.34538 Eigenvalues --- 0.34598 0.34719 0.36086 0.43940 0.46592 Eigenvalues --- 0.48934 0.490731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00641 -0.00228 0.00875 -0.00424 0.00340 R6 R7 R8 R9 R10 1 -0.00263 0.00670 0.58887 -0.00367 0.00677 R11 R12 R13 R14 R15 1 0.00939 -0.00411 0.00264 0.00635 -0.00244 R16 A1 A2 A3 A4 1 -0.40001 -0.01127 -0.02717 0.00451 -0.00534 A5 A6 A7 A8 A9 1 0.00187 -0.00915 0.03265 -0.01683 -0.08753 A10 A11 A12 A13 A14 1 0.00024 0.02295 0.02441 0.04071 0.03746 A15 A16 A17 A18 A19 1 -0.07765 0.00968 0.02354 -0.03883 -0.00465 A20 A21 A22 A23 A24 1 0.00474 -0.01020 -0.02783 0.02132 -0.01607 A25 A26 A27 A28 A29 1 0.01562 0.03707 0.05348 0.03093 0.02197 A30 D1 D2 D3 D4 1 0.01780 0.24762 0.14843 0.09773 -0.00147 D5 D6 D7 D8 D9 1 -0.05815 -0.01514 0.00714 -0.15710 -0.11409 D10 D11 D12 D13 D14 1 -0.09180 0.02698 0.15242 -0.00232 -0.02366 D15 D16 D17 D18 D19 1 0.10178 -0.05296 -0.09496 0.03049 -0.12425 D20 D21 D22 D23 D24 1 0.09609 0.01853 0.12506 0.04750 0.14201 D25 D26 D27 D28 D29 1 0.06445 -0.14871 -0.06814 -0.22536 -0.14479 D30 D31 D32 D33 D34 1 0.20661 0.10741 0.02188 -0.00779 0.02196 D35 D36 D37 D38 D39 1 -0.03728 -0.06695 -0.03720 0.01955 -0.01013 D40 D41 D42 1 0.01963 -0.10339 -0.18004 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 0.7413 Tangent TS vect // Eig F Eigenval 1 R1 0.00153 0.00641 -0.00055 0.01935 2 R2 -0.00235 -0.00228 -0.01722 0.00646 3 R3 0.03709 0.00875 0.01040 0.00826 4 R4 -0.00001 -0.00424 0.00499 0.01030 5 R5 -0.03351 0.00340 -0.00570 -0.02626 6 R6 -0.00159 -0.00263 0.00074 0.02250 7 R7 -0.00203 0.00670 0.00079 0.02340 8 R8 0.64372 0.58887 -0.00095 0.02370 9 R9 -0.00156 -0.00367 -0.00024 0.02440 10 R10 -0.00204 0.00677 0.00162 0.02516 11 R11 -0.03711 0.00939 0.00331 0.02816 12 R12 -0.00001 -0.00411 -0.00143 0.03151 13 R13 0.03310 0.00264 -0.00043 0.03468 14 R14 0.00154 0.00635 0.00204 0.03774 15 R15 0.00103 -0.00244 -0.00320 0.06317 16 R16 -0.66096 -0.40001 0.00236 0.06791 17 A1 -0.01334 -0.01127 -0.00080 0.09165 18 A2 0.00322 -0.02717 -0.00068 0.09665 19 A3 -0.00349 0.00451 -0.00093 0.10025 20 A4 0.00036 -0.00534 0.00059 0.11505 21 A5 0.00091 0.00187 -0.00238 0.11641 22 A6 -0.00177 -0.00915 -0.00332 0.12271 23 A7 0.00481 0.03265 -0.00210 0.12674 24 A8 0.00436 -0.01683 -0.00008 0.13773 25 A9 -0.08406 -0.08753 0.00035 0.15818 26 A10 0.01527 0.00024 0.00040 0.15877 27 A11 -0.00542 0.02295 -0.00264 0.17508 28 A12 0.02140 0.02441 0.00025 0.22695 29 A13 -0.00383 0.04071 -0.00049 0.34413 30 A14 0.02258 0.03746 -0.00004 0.34437 31 A15 -0.08383 -0.07765 -0.00002 0.34438 32 A16 0.01496 0.00968 0.00001 0.34438 33 A17 0.00318 0.02354 0.00000 0.34441 34 A18 0.00275 -0.03883 -0.00005 0.34441 35 A19 -0.00601 -0.00465 0.00022 0.34538 36 A20 0.00913 0.00474 -0.00002 0.34598 37 A21 -0.00360 -0.01020 -0.00076 0.34719 38 A22 0.00195 -0.02783 0.00007 0.36086 39 A23 -0.00520 0.02132 0.00334 0.43940 40 A24 -0.01385 -0.01607 -0.00288 0.46592 41 A25 -0.01734 0.01562 0.00311 0.48934 42 A26 -0.00051 0.03707 0.00028 0.49073 43 A27 0.07479 0.05348 0.000001000.00000 44 A28 0.07359 0.03093 0.000001000.00000 45 A29 -0.01620 0.02197 0.000001000.00000 46 A30 0.00196 0.01780 0.000001000.00000 47 D1 0.05341 0.24762 0.000001000.00000 48 D2 0.04934 0.14843 0.000001000.00000 49 D3 -0.00798 0.09773 0.000001000.00000 50 D4 -0.01205 -0.00147 0.000001000.00000 51 D5 -0.00372 -0.05815 0.000001000.00000 52 D6 0.06602 -0.01514 0.000001000.00000 53 D7 0.07649 0.00714 0.000001000.00000 54 D8 -0.00762 -0.15710 0.000001000.00000 55 D9 0.06212 -0.11409 0.000001000.00000 56 D10 0.07258 -0.09180 0.000001000.00000 57 D11 0.03555 0.02698 0.000001000.00000 58 D12 0.08355 0.15242 0.000001000.00000 59 D13 -0.00521 -0.00232 0.000001000.00000 60 D14 0.00007 -0.02366 0.000001000.00000 61 D15 0.04806 0.10178 0.000001000.00000 62 D16 -0.04069 -0.05296 0.000001000.00000 63 D17 -0.04909 -0.09496 0.000001000.00000 64 D18 -0.00109 0.03049 0.000001000.00000 65 D19 -0.08984 -0.12425 0.000001000.00000 66 D20 -0.07374 0.09609 0.000001000.00000 67 D21 -0.07788 0.01853 0.000001000.00000 68 D22 0.00841 0.12506 0.000001000.00000 69 D23 0.00427 0.04750 0.000001000.00000 70 D24 -0.06392 0.14201 0.000001000.00000 71 D25 -0.06806 0.06445 0.000001000.00000 72 D26 -0.04926 -0.14871 0.000001000.00000 73 D27 0.01162 -0.06814 0.000001000.00000 74 D28 -0.05358 -0.22536 0.000001000.00000 75 D29 0.00730 -0.14479 0.000001000.00000 76 D30 0.07006 0.20661 0.000001000.00000 77 D31 0.06599 0.10741 0.000001000.00000 78 D32 -0.08995 0.02188 0.000001000.00000 79 D33 -0.00305 -0.00779 0.000001000.00000 80 D34 -0.05042 0.02196 0.000001000.00000 81 D35 -0.04134 -0.03728 0.000001000.00000 82 D36 0.04556 -0.06695 0.000001000.00000 83 D37 -0.00181 -0.03720 0.000001000.00000 84 D38 0.00186 0.01955 0.000001000.00000 85 D39 0.08876 -0.01013 0.000001000.00000 86 D40 0.04138 0.01963 0.000001000.00000 87 D41 -0.06598 -0.10339 0.000001000.00000 88 D42 -0.07030 -0.18004 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 2.05202 0.00005 0.00000 0.00000 0.00000 2.05202 R2 2.05096 0.00008 0.00000 0.00000 0.00000 2.05096 R3 2.61703 0.00055 0.00000 0.00000 0.00000 2.61703 R4 2.06283 -0.00031 0.00000 0.00000 0.00000 2.06283 R5 2.63747 0.00324 0.00000 0.00000 0.00000 2.63747 R6 2.05153 -0.00046 0.00000 0.00000 0.00000 2.05153 R7 2.05303 -0.00001 0.00000 0.00000 0.00000 2.05303 R8 6.32472 -0.00107 0.00000 0.00000 0.00000 6.32472 R9 2.05343 -0.00056 0.00000 0.00000 0.00000 2.05343 R10 2.05239 -0.00007 0.00000 0.00000 0.00000 2.05239 R11 2.61452 -0.00211 0.00000 0.00000 0.00000 2.61452 R12 2.06293 -0.00030 0.00000 0.00000 0.00000 2.06293 R13 2.63773 0.00448 0.00000 0.00000 0.00000 2.63773 R14 2.05288 0.00009 0.00000 0.00000 0.00000 2.05288 R15 2.05038 -0.00044 0.00000 0.00000 0.00000 2.05038 R16 6.93287 -0.01468 0.00000 0.00000 0.00000 6.93287 A1 2.03272 0.00025 0.00000 0.00000 0.00000 2.03272 A2 2.08849 0.00280 0.00000 0.00000 0.00000 2.08849 A3 2.13135 -0.00273 0.00000 0.00000 0.00000 2.13135 A4 2.03267 0.00037 0.00000 0.00000 0.00000 2.03267 A5 2.20673 -0.00055 0.00000 0.00000 0.00000 2.20673 A6 2.03370 -0.00008 0.00000 0.00000 0.00000 2.03370 A7 2.12959 -0.00149 0.00000 0.00000 0.00000 2.12959 A8 2.06233 0.00035 0.00000 0.00000 0.00000 2.06233 A9 0.98985 0.00125 0.00000 0.00000 0.00000 0.98985 A10 2.01690 0.00081 0.00000 0.00000 0.00000 2.01690 A11 1.68672 -0.00115 0.00000 0.00000 0.00000 1.68672 A12 2.37209 0.00003 0.00000 0.00000 0.00000 2.37209 A13 1.64237 -0.00197 0.00000 0.00000 0.00000 1.64237 A14 2.38983 0.00184 0.00000 0.00000 0.00000 2.38983 A15 0.97687 -0.00298 0.00000 0.00000 0.00000 0.97687 A16 2.01112 0.00059 0.00000 0.00000 0.00000 2.01112 A17 2.12469 -0.00264 0.00000 0.00000 0.00000 2.12469 A18 2.09549 0.00279 0.00000 0.00000 0.00000 2.09549 A19 2.03692 0.00043 0.00000 0.00000 0.00000 2.03692 A20 2.21072 -0.00112 0.00000 0.00000 0.00000 2.21072 A21 2.02475 0.00039 0.00000 0.00000 0.00000 2.02475 A22 2.05097 -0.00001 0.00000 0.00000 0.00000 2.05097 A23 2.14721 -0.00140 0.00000 0.00000 0.00000 2.14721 A24 2.03666 0.00086 0.00000 0.00000 0.00000 2.03666 A25 2.38041 0.00102 0.00000 0.00000 0.00000 2.38041 A26 1.65538 -0.00152 0.00000 0.00000 0.00000 1.65538 A27 0.89483 -0.00159 0.00000 0.00000 0.00000 0.89483 A28 0.91884 0.00324 0.00000 0.00000 0.00000 0.91884 A29 2.36613 -0.00078 0.00000 0.00000 0.00000 2.36613 A30 1.69054 -0.00128 0.00000 0.00000 0.00000 1.69054 D1 0.22782 -0.00190 0.00000 0.00000 0.00000 0.22782 D2 -3.07208 -0.00386 0.00000 0.00000 0.00000 -3.07208 D3 3.09672 -0.00045 0.00000 0.00000 0.00000 3.09672 D4 -0.20318 -0.00241 0.00000 0.00000 0.00000 -0.20318 D5 0.20677 0.00372 0.00000 0.00000 0.00000 0.20677 D6 2.92554 0.00302 0.00000 0.00000 0.00000 2.92554 D7 -1.11411 0.00311 0.00000 0.00000 0.00000 -1.11411 D8 -3.09321 0.00180 0.00000 0.00000 0.00000 -3.09321 D9 -0.37443 0.00110 0.00000 0.00000 0.00000 -0.37443 D10 1.86910 0.00119 0.00000 0.00000 0.00000 1.86910 D11 -1.00797 -0.00060 0.00000 0.00000 0.00000 -1.00797 D12 1.34160 -0.00046 0.00000 0.00000 0.00000 1.34160 D13 3.07594 0.00003 0.00000 0.00000 0.00000 3.07594 D14 3.10755 0.00081 0.00000 0.00000 0.00000 3.10755 D15 -0.82606 0.00095 0.00000 0.00000 0.00000 -0.82606 D16 0.90829 0.00143 0.00000 0.00000 0.00000 0.90829 D17 0.69697 0.00112 0.00000 0.00000 0.00000 0.69697 D18 3.04654 0.00126 0.00000 0.00000 0.00000 3.04654 D19 -1.50230 0.00175 0.00000 0.00000 0.00000 -1.50230 D20 -1.94252 -0.00323 0.00000 0.00000 0.00000 -1.94252 D21 1.03453 -0.00546 0.00000 0.00000 0.00000 1.03453 D22 3.09157 -0.00011 0.00000 0.00000 0.00000 3.09157 D23 -0.21457 -0.00234 0.00000 0.00000 0.00000 -0.21457 D24 0.30673 -0.00269 0.00000 0.00000 0.00000 0.30673 D25 -2.99941 -0.00491 0.00000 0.00000 0.00000 -2.99941 D26 3.00851 0.00256 0.00000 0.00000 0.00000 3.00851 D27 0.20723 0.00427 0.00000 0.00000 0.00000 0.20723 D28 -0.29662 0.00035 0.00000 0.00000 0.00000 -0.29662 D29 -3.09790 0.00206 0.00000 0.00000 0.00000 -3.09790 D30 -2.00070 -0.00145 0.00000 0.00000 0.00000 -2.00070 D31 0.98259 -0.00341 0.00000 0.00000 0.00000 0.98259 D32 1.40512 -0.00204 0.00000 0.00000 0.00000 1.40512 D33 3.02744 0.00168 0.00000 0.00000 0.00000 3.02744 D34 -0.80763 0.00008 0.00000 0.00000 0.00000 -0.80763 D35 -0.99492 -0.00133 0.00000 0.00000 0.00000 -0.99492 D36 0.62740 0.00240 0.00000 0.00000 0.00000 0.62740 D37 3.07552 0.00079 0.00000 0.00000 0.00000 3.07552 D38 3.05385 0.00018 0.00000 0.00000 0.00000 3.05385 D39 -1.60701 0.00391 0.00000 0.00000 0.00000 -1.60701 D40 0.84111 0.00230 0.00000 0.00000 0.00000 0.84111 D41 -1.04106 0.00180 0.00000 0.00000 0.00000 -1.04106 D42 1.93699 -0.00041 0.00000 0.00000 0.00000 1.93699 Item Value Threshold Converged? Maximum Force 0.014680 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 2.551414D-17 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 1.0868 1.0997 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0853 1.0885 1.07 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3849 1.3335 1.5041 -DE/DX = 0.0006 ! ! R4 R(4,5) 1.0916 1.0919 1.0919 -DE/DX = -0.0003 ! ! R5 R(4,6) 1.3957 1.5041 1.3335 -DE/DX = 0.0032 ! ! R6 R(6,7) 1.0856 1.098 1.0885 -DE/DX = -0.0005 ! ! R7 R(6,8) 1.0864 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 3.3469 1.5482 6.0178 -DE/DX = -0.0011 ! ! R9 R(9,10) 1.0866 1.098 1.0885 -DE/DX = -0.0006 ! ! R10 R(9,11) 1.0861 1.0997 1.0868 -DE/DX = -0.0001 ! ! R11 R(9,12) 1.3835 1.5041 1.3335 -DE/DX = -0.0021 ! ! R12 R(12,13) 1.0917 1.0919 1.0919 -DE/DX = -0.0003 ! ! R13 R(12,14) 1.3958 1.3335 1.5041 -DE/DX = 0.0045 ! ! R14 R(14,15) 1.0863 1.0868 1.0997 -DE/DX = 0.0001 ! ! R15 R(14,16) 1.085 1.0885 1.098 -DE/DX = -0.0004 ! ! R16 R(1,14) 3.6687 6.0178 1.5482 -DE/DX = -0.0147 ! ! A1 A(2,1,3) 116.4665 116.4772 106.6242 -DE/DX = 0.0003 ! ! A2 A(2,1,4) 119.6619 121.8585 109.7729 -DE/DX = 0.0028 ! ! A3 A(3,1,4) 122.1173 121.6637 109.7577 -DE/DX = -0.0027 ! ! A4 A(1,4,5) 116.4632 118.9577 115.7264 -DE/DX = 0.0004 ! ! A5 A(1,4,6) 126.4362 125.3116 125.3116 -DE/DX = -0.0005 ! ! A6 A(5,4,6) 116.5225 115.7264 118.9577 -DE/DX = -0.0001 ! ! A7 A(4,6,7) 122.0166 109.7577 121.6637 -DE/DX = -0.0015 ! ! A8 A(4,6,8) 118.1629 109.7729 121.8585 -DE/DX = 0.0004 ! ! A9 A(4,6,9) 56.7143 112.6834 28.1997 -DE/DX = 0.0013 ! ! A10 A(7,6,8) 115.56 106.6242 116.4772 -DE/DX = 0.0008 ! ! A11 A(7,6,9) 96.6417 109.614 95.9754 -DE/DX = -0.0011 ! ! A12 A(8,6,9) 135.911 108.196 145.4714 -DE/DX = 0.0 ! ! A13 A(6,9,10) 94.1006 109.614 95.9754 -DE/DX = -0.002 ! ! A14 A(6,9,11) 136.9271 108.196 145.4714 -DE/DX = 0.0018 ! ! A15 A(6,9,12) 55.9704 112.6834 28.1997 -DE/DX = -0.003 ! ! A16 A(10,9,11) 115.2287 106.6242 116.4772 -DE/DX = 0.0006 ! ! A17 A(10,9,12) 121.7356 109.7577 121.6637 -DE/DX = -0.0026 ! ! A18 A(11,9,12) 120.0626 109.7729 121.8585 -DE/DX = 0.0028 ! ! A19 A(9,12,13) 116.7069 115.7264 118.9577 -DE/DX = 0.0004 ! ! A20 A(9,12,14) 126.6648 125.3116 125.3116 -DE/DX = -0.0011 ! ! A21 A(13,12,14) 116.0097 118.9577 115.7264 -DE/DX = 0.0004 ! ! A22 A(12,14,15) 117.512 121.8585 109.7729 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.0261 121.6637 109.7577 -DE/DX = -0.0014 ! ! A24 A(15,14,16) 116.6923 116.4772 106.6242 -DE/DX = 0.0009 ! ! A25 A(2,1,14) 136.3873 145.4714 108.196 -DE/DX = 0.001 ! ! A26 A(3,1,14) 94.846 95.9754 109.614 -DE/DX = -0.0015 ! ! A27 A(4,1,14) 51.27 28.1997 112.6834 -DE/DX = -0.0016 ! ! A28 A(1,14,12) 52.6454 28.1997 112.6834 -DE/DX = 0.0032 ! ! A29 A(1,14,15) 135.5691 145.4714 108.196 -DE/DX = -0.0008 ! ! A30 A(1,14,16) 96.8608 95.9754 109.614 -DE/DX = -0.0013 ! ! D1 D(2,1,4,5) 13.053 0.3752 59.7308 -DE/DX = -0.0019 ! ! D2 D(2,1,4,6) -176.0171 179.5821 -121.0396 -DE/DX = -0.0039 ! ! D3 D(3,1,4,5) 177.4287 -179.9089 176.613 -DE/DX = -0.0004 ! ! D4 D(3,1,4,6) -11.6414 -0.7021 -4.1574 -DE/DX = -0.0024 ! ! D5 D(1,4,6,7) 11.847 4.1574 0.7021 -DE/DX = 0.0037 ! ! D6 D(1,4,6,8) 167.6213 121.0396 -179.5821 -DE/DX = 0.003 ! ! D7 D(1,4,6,9) -63.8338 -118.3027 -26.2481 -DE/DX = 0.0031 ! ! D8 D(5,4,6,7) -177.2278 -176.613 179.9089 -DE/DX = 0.0018 ! ! D9 D(5,4,6,8) -21.4535 -59.7308 -0.3752 -DE/DX = 0.0011 ! ! D10 D(5,4,6,9) 107.0914 60.9269 152.9587 -DE/DX = 0.0012 ! ! D11 D(4,6,9,10) -57.7526 -57.4592 -22.8214 -DE/DX = -0.0006 ! ! D12 D(4,6,9,11) 76.868 58.4432 137.7401 -DE/DX = -0.0005 ! ! D13 D(4,6,9,12) 176.2385 180.0 -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 178.0498 180.0 180.0 -DE/DX = 0.0008 ! ! D15 D(7,6,9,11) -47.3295 -64.0975 -19.4385 -DE/DX = 0.0009 ! ! D16 D(7,6,9,12) 52.0409 57.4592 22.8214 -DE/DX = 0.0014 ! ! D17 D(8,6,9,10) 39.9333 64.0975 19.4385 -DE/DX = 0.0011 ! ! D18 D(8,6,9,11) 174.554 180.0 180.0 -DE/DX = 0.0013 ! ! D19 D(8,6,9,12) -86.0755 -58.4432 -137.7401 -DE/DX = 0.0017 ! ! D20 D(6,9,12,13) -111.2981 -60.9269 -152.9587 -DE/DX = -0.0032 ! ! D21 D(6,9,12,14) 59.2743 118.3027 26.2481 -DE/DX = -0.0055 ! ! D22 D(10,9,12,13) 177.1336 176.613 -179.9089 -DE/DX = -0.0001 ! ! D23 D(10,9,12,14) -12.2939 -4.1574 -0.7021 -DE/DX = -0.0023 ! ! D24 D(11,9,12,13) 17.5741 59.7308 0.3752 -DE/DX = -0.0027 ! ! D25 D(11,9,12,14) -171.8534 -121.0396 179.5821 -DE/DX = -0.0049 ! ! D26 D(9,12,14,15) 172.3751 -179.5821 121.0396 -DE/DX = 0.0026 ! ! D27 D(9,12,14,16) 11.8736 0.7021 4.1574 -DE/DX = 0.0043 ! ! D28 D(13,12,14,15) -16.9952 -0.3752 -59.7308 -DE/DX = 0.0004 ! ! D29 D(13,12,14,16) -177.4967 179.9089 -176.613 -DE/DX = 0.0021 ! ! D30 D(14,1,4,5) -114.6315 -152.9587 -60.9269 -DE/DX = -0.0014 ! ! D31 D(14,1,4,6) 56.2984 26.2481 118.3027 -DE/DX = -0.0034 ! ! D32 D(2,1,14,12) 80.5073 137.7401 58.4432 -DE/DX = -0.002 ! ! D33 D(2,1,14,15) 173.4596 180.0 180.0 -DE/DX = 0.0017 ! ! D34 D(2,1,14,16) -46.2735 -19.4385 -64.0975 -DE/DX = 0.0001 ! ! D35 D(3,1,14,12) -57.0048 -22.8214 -57.4592 -DE/DX = -0.0013 ! ! D36 D(3,1,14,15) 35.9475 19.4385 64.0975 -DE/DX = 0.0024 ! ! D37 D(3,1,14,16) 176.2144 -180.0 180.0 -DE/DX = 0.0008 ! ! D38 D(4,1,14,12) 174.9729 180.0 180.0 -DE/DX = 0.0002 ! ! D39 D(4,1,14,15) -92.0748 -137.7401 -58.4432 -DE/DX = 0.0039 ! ! D40 D(4,1,14,16) 48.1921 22.8214 57.4592 -DE/DX = 0.0023 ! ! D41 D(9,12,14,1) -59.6481 -26.2481 -118.3027 -DE/DX = 0.0018 ! ! D42 D(13,12,14,1) 110.9815 152.9587 60.9269 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551489 0.480749 -0.949912 2 1 0 -0.622798 0.853748 0.067401 3 1 0 0.402195 0.617677 -1.449571 4 6 0 -1.516030 -0.389308 -1.430055 5 1 0 -2.423624 -0.487708 -0.831564 6 6 0 -1.522272 -1.012708 -2.678769 7 1 0 -0.652252 -1.009343 -3.328101 8 1 0 -2.227443 -1.822460 -2.844111 9 6 0 -1.721121 2.304491 -2.280807 10 1 0 -2.614228 2.255330 -1.663796 11 1 0 -1.040454 3.117593 -2.046032 12 6 0 -1.650855 1.675084 -3.510891 13 1 0 -0.732400 1.817982 -4.083371 14 6 0 -2.547694 0.733162 -4.017635 15 1 0 -2.422190 0.426638 -5.052247 16 1 0 -3.511276 0.529384 -3.562394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085881 0.000000 3 H 1.085321 1.845954 0.000000 4 C 1.384874 2.141361 2.166562 0.000000 5 H 2.111115 2.418805 3.096621 1.091604 0.000000 6 C 2.482293 3.440081 2.805826 1.395691 2.121374 7 H 2.808258 3.873165 2.699616 2.175577 3.105247 8 H 3.420758 4.267772 3.848897 2.135319 2.422890 9 C 2.542706 2.970699 2.836330 2.832384 3.223382 10 H 2.813123 2.987854 3.438984 2.873114 2.872837 11 H 2.897156 3.125065 2.947301 3.592208 4.047998 12 C 3.032103 3.812566 3.095506 2.934240 3.528970 13 H 3.411669 4.262707 3.108849 3.539250 4.330207 14 C 3.668715 4.517442 3.912817 3.003304 3.414229 15 H 4.509058 5.443439 4.581804 3.821933 4.318587 16 H 3.948134 4.650153 4.448266 3.061351 3.110449 6 7 8 9 10 6 C 0.000000 7 H 1.085623 0.000000 8 H 1.086418 1.837562 0.000000 9 C 3.346898 3.636042 4.195879 0.000000 10 H 3.592020 4.156603 4.262759 1.086628 0.000000 11 H 4.206173 4.338894 5.142956 1.086076 1.834767 12 C 2.816591 2.869976 3.606919 1.383545 2.162529 13 H 3.257240 2.927563 4.125984 2.112699 3.096271 14 C 2.427368 2.665423 2.830357 2.483721 2.803922 15 H 2.918042 2.857867 3.157885 3.420338 3.855204 16 H 2.667391 3.255240 2.774045 2.828096 2.718135 11 12 13 14 15 11 H 0.000000 12 C 2.144582 0.000000 13 H 2.436111 1.091656 0.000000 14 C 3.441584 1.395825 2.115762 0.000000 15 H 4.264712 2.128229 2.393732 1.086338 0.000000 16 H 3.886276 2.185509 3.107097 1.085016 1.848331 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 -1.624782 0.845000 0.269298 2 1 0 -2.189804 1.611313 -0.252865 3 1 0 -1.501233 0.979657 1.339123 4 6 0 -1.373423 -0.365721 -0.354279 5 1 0 -1.569286 -0.410172 -1.427248 6 6 0 -0.734261 -1.471270 0.208915 7 1 0 -0.536002 -1.540664 1.274023 8 1 0 -0.785722 -2.418301 -0.320977 9 6 0 0.777690 1.475160 -0.275112 10 1 0 0.588385 1.484795 -1.345080 11 1 0 0.785825 2.450616 0.202362 12 6 0 1.372386 0.393026 0.349003 13 1 0 1.567789 0.490043 1.418637 14 6 0 1.582619 -0.873287 -0.199250 15 1 0 2.177042 -1.577032 0.376542 16 1 0 1.461638 -1.087702 -1.255966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4199702 3.1820309 2.1136288 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18993 -10.18892 -10.18241 -10.18023 -10.17806 Alpha occ. eigenvalues -- -10.17682 -0.78870 -0.76120 -0.67615 -0.64836 Alpha occ. eigenvalues -- -0.54483 -0.54417 -0.46450 -0.45954 -0.43090 Alpha occ. eigenvalues -- -0.41823 -0.37410 -0.36631 -0.34978 -0.34702 Alpha occ. eigenvalues -- -0.33115 -0.23294 -0.19916 Alpha virt. eigenvalues -- -0.03464 0.03729 0.09549 0.11101 0.11272 Alpha virt. eigenvalues -- 0.13525 0.14536 0.15779 0.18001 0.19131 Alpha virt. eigenvalues -- 0.19735 0.20303 0.22721 0.31389 0.31496 Alpha virt. eigenvalues -- 0.37539 0.38100 0.49204 0.50478 0.50764 Alpha virt. eigenvalues -- 0.52954 0.54075 0.59055 0.61119 0.61673 Alpha virt. eigenvalues -- 0.64113 0.64233 0.66611 0.66904 0.69261 Alpha virt. eigenvalues -- 0.78353 0.82901 0.83786 0.85804 0.86178 Alpha virt. eigenvalues -- 0.87552 0.87736 0.90061 0.92262 0.94568 Alpha virt. eigenvalues -- 0.95252 0.96589 1.00833 1.03011 1.10846 Alpha virt. eigenvalues -- 1.14860 1.16610 1.24795 1.31828 1.33989 Alpha virt. eigenvalues -- 1.40551 1.41827 1.52854 1.57893 1.59096 Alpha virt. eigenvalues -- 1.71120 1.73792 1.74926 1.80729 1.85734 Alpha virt. eigenvalues -- 1.92278 1.95665 1.95918 1.99735 2.01306 Alpha virt. eigenvalues -- 2.09900 2.12529 2.22684 2.22844 2.24999 Alpha virt. eigenvalues -- 2.26727 2.35287 2.35974 2.50151 2.50858 Alpha virt. eigenvalues -- 2.52745 2.56954 2.76554 2.80727 2.91436 Alpha virt. eigenvalues -- 2.92249 4.13135 4.22383 4.25555 4.35906 Alpha virt. eigenvalues -- 4.42524 4.45272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069397 0.362310 0.369877 0.579805 -0.053889 -0.046334 2 H 0.362310 0.563378 -0.042565 -0.025195 -0.007524 0.005014 3 H 0.369877 -0.042565 0.561424 -0.033473 0.005652 -0.009106 4 C 0.579805 -0.025195 -0.033473 4.693436 0.372602 0.559869 5 H -0.053889 -0.007524 0.005652 0.372602 0.619469 -0.053510 6 C -0.046334 0.005014 -0.009106 0.559869 -0.053510 5.097520 7 H -0.008548 -0.000002 0.004685 -0.035470 0.005529 0.372122 8 H 0.004865 -0.000205 -0.000008 -0.026694 -0.006997 0.363238 9 C 0.070287 0.000243 -0.002779 -0.018616 -0.000424 -0.016034 10 H -0.004160 -0.000167 0.000368 -0.000710 0.001055 0.000137 11 H -0.000419 -0.000176 -0.000230 0.000165 -0.000006 0.000218 12 C -0.010490 0.000413 -0.000768 -0.027084 -0.000197 -0.021419 13 H -0.000061 0.000000 0.000583 -0.000165 0.000028 -0.000429 14 C -0.007178 0.000027 0.000127 -0.012667 -0.000112 0.095964 15 H 0.000043 0.000000 -0.000004 0.000514 -0.000008 -0.001068 16 H 0.000164 -0.000002 0.000017 -0.001326 0.000613 -0.005482 7 8 9 10 11 12 1 C -0.008548 0.004865 0.070287 -0.004160 -0.000419 -0.010490 2 H -0.000002 -0.000205 0.000243 -0.000167 -0.000176 0.000413 3 H 0.004685 -0.000008 -0.002779 0.000368 -0.000230 -0.000768 4 C -0.035470 -0.026694 -0.018616 -0.000710 0.000165 -0.027084 5 H 0.005529 -0.006997 -0.000424 0.001055 -0.000006 -0.000197 6 C 0.372122 0.363238 -0.016034 0.000137 0.000218 -0.021419 7 H 0.566452 -0.041804 0.000212 0.000054 -0.000016 -0.001326 8 H -0.041804 0.568712 0.000270 -0.000021 -0.000001 0.000388 9 C 0.000212 0.000270 5.081766 0.371295 0.362931 0.589526 10 H 0.000054 -0.000021 0.371295 0.571141 -0.043598 -0.035808 11 H -0.000016 -0.000001 0.362931 -0.043598 0.567572 -0.024740 12 C -0.001326 0.000388 0.589526 -0.035808 -0.024740 4.692911 13 H 0.000988 -0.000016 -0.053081 0.005710 -0.007346 0.372614 14 C -0.006568 -0.002560 -0.046867 -0.008959 0.004973 0.551378 15 H -0.000366 -0.000108 0.005000 0.000004 -0.000208 -0.026486 16 H 0.000552 -0.000479 -0.008469 0.004525 -0.000021 -0.032966 13 14 15 16 1 C -0.000061 -0.007178 0.000043 0.000164 2 H 0.000000 0.000027 0.000000 -0.000002 3 H 0.000583 0.000127 -0.000004 0.000017 4 C -0.000165 -0.012667 0.000514 -0.001326 5 H 0.000028 -0.000112 -0.000008 0.000613 6 C -0.000429 0.095964 -0.001068 -0.005482 7 H 0.000988 -0.006568 -0.000366 0.000552 8 H -0.000016 -0.002560 -0.000108 -0.000479 9 C -0.053081 -0.046867 0.005000 -0.008469 10 H 0.005710 -0.008959 0.000004 0.004525 11 H -0.007346 0.004973 -0.000208 -0.000021 12 C 0.372614 0.551378 -0.026486 -0.032966 13 H 0.620649 -0.054423 -0.007517 0.005482 14 C -0.054423 5.084958 0.362335 0.370901 15 H -0.007517 0.362335 0.565565 -0.041419 16 H 0.005482 0.370901 -0.041419 0.558054 Mulliken atomic charges: 1 1 C -0.325669 2 H 0.144451 3 H 0.146201 4 C -0.024992 5 H 0.117720 6 C -0.340700 7 H 0.143504 8 H 0.141420 9 C -0.335259 10 H 0.139135 11 H 0.140900 12 C -0.025946 13 H 0.116984 14 C -0.331329 15 H 0.143722 16 H 0.149857 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035016 2 H 0.000000 3 H 0.000000 4 C 0.092728 5 H 0.000000 6 C -0.055776 7 H 0.000000 8 H 0.000000 9 C -0.055224 10 H 0.000000 11 H 0.000000 12 C 0.091038 13 H 0.000000 14 C -0.037750 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 640.4641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0347 Y= 0.0041 Z= 0.0047 Tot= 0.0352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7030 YY= -36.5966 ZZ= -35.6188 XY= -2.2447 XZ= 1.3085 YZ= 0.5218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0636 YY= 1.0429 ZZ= 2.0207 XY= -2.2447 XZ= 1.3085 YZ= 0.5218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0473 YYY= 0.5773 ZZZ= 0.0378 XYY= -0.2280 XXY= 0.0630 XXZ= 0.3206 XZZ= -0.0464 YZZ= -0.1292 YYZ= -0.1888 XYZ= -0.1476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.3471 YYYY= -323.2372 ZZZZ= -94.7868 XXXY= -19.8617 XXXZ= 9.5282 YYYX= -2.3875 YYYZ= 3.5347 ZZZX= 0.8240 ZZZY= 0.7955 XXYY= -127.5408 XXZZ= -87.9951 YYZZ= -70.3817 XXYZ= 0.3180 YYXZ= 3.4912 ZZXY= -1.4006 N-N= 2.203690347128D+02 E-N=-9.827703187614D+02 KE= 2.320642561686D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,1,B8,4,A7,6,D6,0 H,9,B9,1,A8,4,D7,0 H,1,B10,3,A9,2,D8,0 C,1,B11,10,A10,11,D9,0 H,12,B12,10,A11,11,D10,0 C,12,B13,10,A12,11,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.08588131 B2=1.08532146 B3=1.38487443 B4=1.09160448 B5=1.39569056 B6=1.08562323 B7=1.08641756 B8=2.54270636 B9=1.08662813 B10=2.89715569 B11=3.03210325 B12=1.09165599 B13=1.39582502 B14=1.08633831 B15=1.08501626 A1=116.46654748 A2=122.11733545 A3=116.46318806 A4=126.43617516 A5=122.01655453 A6=118.16293361 A7=87.06312142 A8=92.77511953 A9=81.91133679 A10=43.2243232 A11=141.96208336 A12=101.82494095 A13=117.51201875 A14=123.02607412 D1=-164.84476789 D2=177.42870407 D3=-11.64140658 D4=11.84703082 D5=167.62129408 D6=81.44232983 D7=66.26413995 D8=87.93251023 D9=-67.29216885 D10=7.29715288 D11=-178.59497717 D12=167.04076419 D13=6.53925537 DESK: A WASTEBASKET WITH DRAWERS. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G03W\l9999.exe at Sat Feb 12 11:11:53 2011. Job cpu time: 0 days 0 hours 18 minutes 42.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1