Entering Link 1 = C:\G09W\l1.exe PID= 2740. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Anti\MS_15_hexadiene_boat_QST2_OPT_FREQ_react.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- MS_15_hexadiene_boat_QST2_OPT_FREQ_react ---------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0. 0. 0. H 0. 0. 1.09797 H 1.05357 0. -0.3152 C -0.77043 1.19979 -0.60291 H -0.11656 1.82224 -1.2309 H -1.19605 1.8626 0.16199 C -1.81785 0.46619 -1.395 H -1.44278 -0.19427 -2.1794 C -0.78743 -1.13847 -0.58864 H -0.80356 -1.18972 -1.67918 C -3.13394 0.55408 -1.19892 H -3.55494 1.19735 -0.42833 H -3.84267 -0.00795 -1.80146 C -1.45982 -2.05302 0.11118 H -1.47477 -2.04209 1.19953 H -2.01745 -2.85035 -0.37312 ---------------------------------------- MS_boat_ts_15_anti2_hexadiene_OPT_FREQ_3 ---------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.71629 2.06259 0.06073 H -1.73124 2.05166 1.14908 H -2.27393 2.85991 -0.42358 C -3.39042 -0.5445 -1.24938 H -4.09915 0.01752 -1.85192 H -3.81142 -1.18777 -0.47878 C -2.07433 -0.45663 -1.44546 H -1.69926 0.20382 -2.22987 C -1.04391 1.14803 -0.6391 H -1.06005 1.19927 -1.72964 C -1.02691 -1.19022 -0.65337 H -1.45253 -1.85303 0.11153 H -0.37305 -1.81267 -1.28136 C -0.25648 0.00956 -0.05046 H -0.25648 0.00956 1.04751 H 0.79709 0.00956 -0.36566 Iteration 1 RMS(Cart)= 0.09414937 RMS(Int)= 0.90978159 Iteration 2 RMS(Cart)= 0.05295251 RMS(Int)= 0.90412849 Iteration 3 RMS(Cart)= 0.04844771 RMS(Int)= 0.90233099 Iteration 4 RMS(Cart)= 0.04408527 RMS(Int)= 0.90316777 Iteration 5 RMS(Cart)= 0.03917230 RMS(Int)= 0.90597079 Iteration 6 RMS(Cart)= 0.03515125 RMS(Int)= 0.91013334 Iteration 7 RMS(Cart)= 0.03333555 RMS(Int)= 0.91347692 Iteration 8 RMS(Cart)= 0.01775424 RMS(Int)= 0.91573731 Iteration 9 RMS(Cart)= 0.00219746 RMS(Int)= 0.91663955 Iteration 10 RMS(Cart)= 0.00094189 RMS(Int)= 0.91698663 Iteration 11 RMS(Cart)= 0.00046748 RMS(Int)= 0.91712556 Iteration 12 RMS(Cart)= 0.00026183 RMS(Int)= 0.91718495 Iteration 13 RMS(Cart)= 0.00015791 RMS(Int)= 0.91721248 Iteration 14 RMS(Cart)= 0.00009845 RMS(Int)= 0.91722636 Iteration 15 RMS(Cart)= 0.00006219 RMS(Int)= 0.91723391 Iteration 16 RMS(Cart)= 0.00003947 RMS(Int)= 0.91723826 Iteration 17 RMS(Cart)= 0.00002510 RMS(Int)= 0.91724087 Iteration 18 RMS(Cart)= 0.00001598 RMS(Int)= 0.91724247 Iteration 19 RMS(Cart)= 0.00001017 RMS(Int)= 0.91724347 Iteration 20 RMS(Cart)= 0.00000648 RMS(Int)= 0.91724410 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724450 Iteration 22 RMS(Cart)= 0.00000263 RMS(Int)= 0.91724475 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724491 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724502 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724508 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724512 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.91724515 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.91724517 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724518 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724518 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724519 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724519 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724519 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724519 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0749 2.0659 -0.0089 -0.0089 2 2.0781 2.0660 -0.0122 -0.0122 1.0000 3 2.9254 4.6048 1.7157 1.6793 0.9788 4 2.8425 2.6869 -0.1613 -0.1556 0.9648 5 2.0781 2.0660 -0.0122 -0.0122 1.0000 6 2.0749 2.0659 -0.0089 -0.0089 7 2.8425 2.6869 -0.1613 -0.1556 0.9648 8 2.0633 2.0633 0.0000 0.0000 9 2.5200 2.6751 0.1613 0.1551 0.9615 10 2.0633 2.0633 0.0000 0.0000 11 2.5200 2.6751 0.1613 0.1551 0.9615 12 2.0570 2.0659 0.0089 0.0089 13 2.0538 2.0660 0.0122 0.0122 1.0000 14 6.3569 4.6776 -1.7157 -1.6793 0.9788 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.8615 1.8988 0.0857 0.0373 0.4348 18 1.9708 2.0451 -0.0079 0.0743 19 1.9729 2.0675 0.0752 0.0947 1.2593 20 1.9446 1.8975 -0.1168 -0.0471 0.4028 21 1.9707 2.0942 0.0781 0.1234 1.5796 22 1.7453 1.4141 -0.3404 -0.3313 0.9731 23 1.9446 1.8975 -0.1168 -0.0471 0.4028 24 1.9708 2.0451 -0.0079 0.0743 25 1.7453 1.4141 -0.3404 -0.3313 0.9731 26 1.8615 1.8988 0.0857 0.0373 0.4348 27 1.9707 2.0942 0.0781 0.1234 1.5796 28 1.9729 2.0675 0.0752 0.0947 1.2593 29 2.0198 2.0469 0.0284 0.0271 0.9549 30 2.1866 2.1878 0.0000 0.0012 31 2.0766 2.0484 -0.0284 -0.0282 0.9939 32 2.0198 2.0469 0.0284 0.0271 0.9549 33 2.1866 2.1878 0.0000 0.0012 34 2.0766 2.0484 -0.0284 -0.0282 0.9939 35 2.1232 2.0947 -0.0752 -0.0286 0.3799 36 2.1270 2.1216 -0.0781 -0.0054 0.0693 37 1.0645 1.3996 0.3404 0.3351 0.9843 38 2.0329 2.0221 -0.0857 -0.0108 0.1263 39 1.9550 1.8684 0.0079 -0.0866 40 1.7109 1.7311 0.1168 0.0202 0.1730 41 1.0645 1.3996 0.3404 0.3351 0.9843 42 2.1232 2.0947 -0.0752 -0.0286 0.3799 43 2.1270 2.1216 -0.0781 -0.0054 0.0693 44 1.9549 1.8684 0.0079 -0.0866 45 1.7109 1.7311 0.1168 0.0202 0.1730 46 2.0329 2.0221 -0.0857 -0.0108 0.1263 47 2.0946 2.1608 0.0249 0.0662 2.6539 48 0.0000 0.0000 0.0000 0.0000 49 -2.1013 -2.0502 0.0469 0.0512 1.0916 50 0.0000 0.0000 0.0000 0.0000 51 -2.0946 -2.1608 -0.0249 -0.0662 2.6541 52 2.0873 2.0723 0.0219 -0.0150 -0.6866 53 -2.0873 -2.0723 -0.0219 0.0150 -0.6867 54 2.1013 2.0502 -0.0469 -0.0512 1.0916 55 0.0000 0.0000 0.0000 0.0000 56 -3.1254 -3.0197 3.1326 0.1057 0.0337 57 0.0301 0.1264 -0.0088 0.0963 58 -1.0102 -0.6221 0.5017 0.3882 0.7737 59 2.1453 2.5241 -2.6396 0.3788 -0.1435 60 1.0579 1.2367 0.1744 0.1788 1.0252 61 -2.0697 -1.9004 0.1746 0.1694 0.9701 62 -1.0579 -1.2367 -0.1744 -0.1788 1.0252 63 2.0698 1.9004 -0.1746 -0.1694 0.9701 64 1.0103 0.6221 -0.5018 -0.3882 0.7737 65 -2.1453 -2.5241 2.6396 -0.3788 -0.1435 66 3.1255 3.0197 -3.1326 -0.1057 0.0337 67 -0.0301 -0.1264 0.0088 -0.0963 68 0.0125 -0.0763 0.0088 -0.0888 69 -3.1340 2.7351 2.6396 5.8691 2.2234 70 -1.7205 -1.8933 -0.1746 -0.1727 0.9892 71 3.1398 3.0608 -3.1326 -0.0790 0.0252 72 -0.0068 -0.4111 -0.5017 -0.4043 0.8058 73 1.4067 1.2438 -0.1744 -0.1629 0.9342 74 1.7205 1.8933 0.1746 0.1727 0.9892 75 -0.0125 0.0763 -0.0088 0.0888 76 3.1340 -2.7351 -2.6396 -5.8691 2.2234 77 -1.4067 -1.2438 0.1744 0.1629 0.9342 78 -3.1398 -3.0608 3.1326 0.0790 0.0252 79 0.0068 0.4111 0.5018 0.4043 0.8058 80 0.0000 0.0000 0.0000 0.0000 81 2.0076 2.0691 0.0469 0.0615 1.3131 82 -2.1311 -2.1061 0.0219 0.0251 1.1444 83 -2.0076 -2.0691 -0.0469 -0.0615 1.3131 84 0.0000 0.0000 0.0000 0.0000 85 2.1444 2.1080 -0.0249 -0.0365 1.4613 86 2.1312 2.1061 -0.0219 -0.0251 1.1444 87 -2.1444 -2.1080 0.0249 0.0365 1.4613 88 0.0000 0.0000 0.0000 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R3 R(1,4) 2.4367 1.5481 3.3639 estimate D2E/DX2 ! ! R4 R(1,9) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(4,5) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R6 R(4,6) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R7 R(4,7) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R8 R(7,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R9 R(7,11) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R10 R(9,10) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R11 R(9,14) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R12 R(11,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R13 R(11,13) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R14 R(11,14) 2.4753 3.3639 1.5481 estimate D2E/DX2 ! ! R15 R(14,15) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(14,16) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.7913 106.6558 116.4789 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.1778 112.9206 112.0107 estimate D2E/DX2 ! ! A3 A(2,1,9) 118.4611 113.037 121.6515 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7212 111.4176 98.0287 estimate D2E/DX2 ! ! A5 A(3,1,9) 119.9868 112.9145 121.869 estimate D2E/DX2 ! ! A6 A(4,1,9) 81.0197 100.0 60.9891 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.7213 111.4176 98.0289 estimate D2E/DX2 ! ! A8 A(1,4,6) 117.1777 112.9207 112.0104 estimate D2E/DX2 ! ! A9 A(1,4,7) 81.0198 100.0 60.9894 estimate D2E/DX2 ! ! A10 A(5,4,6) 108.7913 106.6559 116.4789 estimate D2E/DX2 ! ! A11 A(5,4,7) 119.9867 112.9145 121.869 estimate D2E/DX2 ! ! A12 A(6,4,7) 118.4611 113.037 121.6515 estimate D2E/DX2 ! ! A13 A(4,7,8) 117.2814 115.7287 118.9809 estimate D2E/DX2 ! ! A14 A(4,7,11) 125.3535 125.2857 125.2858 estimate D2E/DX2 ! ! A15 A(8,7,11) 117.3646 118.9809 115.7286 estimate D2E/DX2 ! ! A16 A(1,9,10) 117.2814 115.7286 118.9809 estimate D2E/DX2 ! ! A17 A(1,9,14) 125.3535 125.2858 125.2857 estimate D2E/DX2 ! ! A18 A(10,9,14) 117.3647 118.9809 115.7287 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0153 121.6515 113.037 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.5588 121.869 112.9145 estimate D2E/DX2 ! ! A21 A(7,11,14) 80.1888 60.9891 100.0 estimate D2E/DX2 ! ! A22 A(12,11,13) 115.8587 116.4789 106.6558 estimate D2E/DX2 ! ! A23 A(12,11,14) 107.0493 112.0107 112.9206 estimate D2E/DX2 ! ! A24 A(13,11,14) 99.187 98.0287 111.4176 estimate D2E/DX2 ! ! A25 A(9,14,11) 80.189 60.9894 100.0 estimate D2E/DX2 ! ! A26 A(9,14,15) 120.0154 121.6515 113.0371 estimate D2E/DX2 ! ! A27 A(9,14,16) 121.5587 121.869 112.9145 estimate D2E/DX2 ! ! A28 A(11,14,15) 107.0491 112.0104 112.9207 estimate D2E/DX2 ! ! A29 A(11,14,16) 99.1871 98.0289 111.4176 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.8587 116.4789 106.6558 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 123.8025 120.009 122.8678 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 0.0 0.0002 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -117.4655 -120.3967 -115.0265 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0001 0.0 0.0002 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -123.8023 -120.009 -122.8675 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 118.7321 119.5943 122.1059 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -118.732 -119.5943 -122.1057 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 117.4656 120.3967 115.0266 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -173.0187 -179.0744 179.8957 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 7.242 1.7246 0.7186 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -35.6409 -57.8829 -0.387 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 144.6198 122.916 -179.5641 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 70.8566 60.6132 80.5971 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -108.8827 -118.5879 -98.58 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -70.8565 -60.6124 -80.5976 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 108.8829 118.5885 98.5797 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 35.6413 57.8837 0.387 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -144.6194 -122.9154 179.5642 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 173.0189 179.0751 -179.896 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -7.2418 -1.724 -0.7187 estimate D2E/DX2 ! ! D22 D(4,7,11,12) -4.3696 0.7186 1.7245 estimate D2E/DX2 ! ! D23 D(4,7,11,13) 156.7093 -179.5641 122.916 estimate D2E/DX2 ! ! D24 D(4,7,11,14) -108.4761 -98.58 -118.5879 estimate D2E/DX2 ! ! D25 D(8,7,11,12) 175.3696 179.8957 -179.0744 estimate D2E/DX2 ! ! D26 D(8,7,11,13) -23.5516 -0.387 -57.8829 estimate D2E/DX2 ! ! D27 D(8,7,11,14) 71.263 80.597 60.6132 estimate D2E/DX2 ! ! D28 D(1,9,14,11) 108.4762 98.5797 118.5885 estimate D2E/DX2 ! ! D29 D(1,9,14,15) 4.3698 -0.7187 -1.724 estimate D2E/DX2 ! ! D30 D(1,9,14,16) -156.7089 179.5642 -122.9154 estimate D2E/DX2 ! ! D31 D(10,9,14,11) -71.2629 -80.5976 -60.6124 estimate D2E/DX2 ! ! D32 D(10,9,14,15) -175.3694 -179.896 179.0751 estimate D2E/DX2 ! ! D33 D(10,9,14,16) 23.552 0.387 57.8837 estimate D2E/DX2 ! ! D34 D(7,11,14,9) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D35 D(7,11,14,15) 118.5523 115.0266 120.3967 estimate D2E/DX2 ! ! D36 D(7,11,14,16) -120.6687 -122.1057 -119.5943 estimate D2E/DX2 ! ! D37 D(12,11,14,9) -118.5522 -115.0264 -120.3967 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 0.0001 0.0002 0.0 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 120.7791 122.8678 120.009 estimate D2E/DX2 ! ! D40 D(13,11,14,9) 120.6688 122.1059 119.5943 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -120.7789 -122.8675 -120.0089 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 0.0001 0.0002 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275800 -0.328721 0.134311 2 1 0 0.293996 -0.413704 1.224088 3 1 0 1.304781 -0.306013 -0.234387 4 6 0 -0.936888 1.559788 -0.814692 5 1 0 -0.257174 2.126405 -1.456713 6 1 0 -1.415701 2.248797 -0.113855 7 6 0 -1.712839 0.500775 -1.360688 8 1 0 -1.252737 -0.104108 -2.144651 9 6 0 -0.721061 -1.043711 -0.584562 10 1 0 -0.651580 -1.040279 -1.674211 11 6 0 -3.030264 0.163623 -0.967510 12 1 0 -3.504472 0.690825 -0.135432 13 1 0 -3.705094 -0.379617 -1.634405 14 6 0 -1.798396 -1.754754 -0.003497 15 1 0 -1.953572 -1.724382 1.078245 16 1 0 -2.299490 -2.568552 -0.534434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093278 1.777760 0.000000 4 C 2.436737 3.092956 2.973727 0.000000 5 H 2.973728 3.733984 3.138542 1.093278 0.000000 6 H 3.092954 3.435414 3.733980 1.093237 1.777760 7 C 2.622550 3.397754 3.320466 1.421872 2.184228 8 H 2.753279 3.719764 3.198558 2.153394 2.537635 9 C 1.421872 2.167594 2.184229 2.622546 3.320463 10 H 2.153393 3.112371 2.537635 2.753275 3.198554 11 C 3.519441 4.023321 4.421611 2.520883 3.432471 12 H 3.924626 4.182899 4.912473 2.794454 3.788352 13 H 4.356428 4.915778 5.202338 3.477958 4.266131 14 C 2.520883 2.771910 3.432473 3.519435 4.421605 15 H 2.794456 2.605899 3.788356 3.924619 4.912468 16 H 3.477956 3.802885 4.266131 4.356423 5.202333 6 7 8 9 10 6 H 0.000000 7 C 2.167594 0.000000 8 H 3.112371 1.091868 0.000000 9 C 3.397749 1.992845 1.897212 0.000000 10 H 3.719760 1.897212 1.207940 1.091868 0.000000 11 C 2.771910 1.415581 2.148708 2.633765 2.758069 12 H 2.605898 2.178834 3.120768 3.310243 3.674718 13 H 3.802888 2.195243 2.519983 3.232281 3.124421 14 C 4.023314 2.633761 2.758064 1.415581 2.148708 15 H 4.182889 3.310238 3.674714 2.178835 3.120769 16 H 4.915772 3.232278 3.124416 2.195242 2.519983 11 12 13 14 15 11 C 0.000000 12 H 1.093237 0.000000 13 H 1.093278 1.852840 0.000000 14 C 2.475275 2.984788 2.861181 0.000000 15 H 2.984785 3.116333 3.497812 1.093237 0.000000 16 H 2.861183 3.497817 2.824375 1.093278 1.852840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218395 -1.264840 0.198162 2 1 0 -1.717736 -1.291882 1.170322 3 1 0 -1.569313 -2.108883 -0.401591 4 6 0 1.218341 -1.264888 0.198162 5 1 0 1.569228 -2.108943 -0.401592 6 1 0 1.717678 -1.291951 1.170324 7 6 0 0.996422 -0.001202 -0.414676 8 1 0 0.603970 -0.001130 -1.433576 9 6 0 -0.996423 -0.001164 -0.414676 10 1 0 -0.603970 -0.001109 -1.433576 11 6 0 1.237665 1.255907 0.189764 12 1 0 1.558196 1.308292 1.233643 13 1 0 1.412231 2.154293 -0.408304 14 6 0 -1.237611 1.255955 0.189765 15 1 0 -1.558137 1.308355 1.233645 16 1 0 -1.412144 2.154346 -0.408305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2846206 3.7901409 2.3165073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5299438060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.411343883 A.U. after 13 cycles Convg = 0.5756D-08 -V/T = 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17940 -11.17858 -11.17844 -11.17776 -11.17579 Alpha occ. eigenvalues -- -11.17492 -1.10930 -1.01575 -0.92387 -0.87925 Alpha occ. eigenvalues -- -0.82571 -0.71032 -0.66475 -0.60733 -0.60326 Alpha occ. eigenvalues -- -0.56701 -0.54277 -0.53081 -0.51106 -0.48720 Alpha occ. eigenvalues -- -0.44000 -0.26580 -0.25406 Alpha virt. eigenvalues -- 0.09314 0.11016 0.23611 0.29122 0.30396 Alpha virt. eigenvalues -- 0.31685 0.34753 0.34789 0.35537 0.35720 Alpha virt. eigenvalues -- 0.36966 0.39227 0.48992 0.50360 0.54012 Alpha virt. eigenvalues -- 0.58130 0.62255 0.83011 0.86548 0.94704 Alpha virt. eigenvalues -- 0.97196 0.97882 1.02560 1.02867 1.03975 Alpha virt. eigenvalues -- 1.05831 1.05926 1.10872 1.15471 1.21394 Alpha virt. eigenvalues -- 1.21425 1.25347 1.27520 1.30761 1.30990 Alpha virt. eigenvalues -- 1.34695 1.34785 1.35598 1.36001 1.37082 Alpha virt. eigenvalues -- 1.43273 1.45624 1.59820 1.62247 1.67279 Alpha virt. eigenvalues -- 1.77105 1.82378 2.06220 2.11019 2.31766 Alpha virt. eigenvalues -- 2.95085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249202 0.391250 0.387872 0.074921 -0.001748 -0.000160 2 H 0.391250 0.486138 -0.032469 -0.000160 0.000011 -0.000137 3 H 0.387872 -0.032469 0.482604 -0.001748 -0.000108 0.000011 4 C 0.074921 -0.000160 -0.001748 5.249203 0.387872 0.391250 5 H -0.001748 0.000011 -0.000108 0.387872 0.482605 -0.032469 6 H -0.000160 -0.000137 0.000011 0.391250 -0.032469 0.486138 7 C -0.054436 0.001133 0.000581 0.432480 -0.047769 -0.052841 8 H 0.003004 -0.000117 0.000156 -0.045109 -0.002141 0.002256 9 C 0.432480 -0.052841 -0.047769 -0.054436 0.000581 0.001133 10 H -0.045109 0.002256 -0.002141 0.003004 0.000156 -0.000117 11 C -0.003619 0.000104 -0.000011 -0.070691 0.002010 -0.000226 12 H 0.000133 -0.000015 0.000001 0.000592 -0.000010 0.001589 13 H -0.000027 0.000001 0.000000 0.001757 -0.000049 0.000027 14 C -0.070691 -0.000226 0.002010 -0.003619 -0.000011 0.000104 15 H 0.000592 0.001589 -0.000010 0.000133 0.000001 -0.000015 16 H 0.001757 0.000027 -0.000049 -0.000027 0.000000 0.000001 7 8 9 10 11 12 1 C -0.054436 0.003004 0.432480 -0.045109 -0.003619 0.000133 2 H 0.001133 -0.000117 -0.052841 0.002256 0.000104 -0.000015 3 H 0.000581 0.000156 -0.047769 -0.002141 -0.000011 0.000001 4 C 0.432480 -0.045109 -0.054436 0.003004 -0.070691 0.000592 5 H -0.047769 -0.002141 0.000581 0.000156 0.002010 -0.000010 6 H -0.052841 0.002256 0.001133 -0.000117 -0.000226 0.001589 7 C 5.861710 0.423717 -0.506713 -0.054356 0.495545 -0.051649 8 H 0.423717 0.505345 -0.054356 -0.030570 -0.045455 0.001980 9 C -0.506713 -0.054356 5.861710 0.423717 -0.056319 0.000987 10 H -0.054356 -0.030570 0.423717 0.505345 0.001735 -0.000097 11 C 0.495545 -0.045455 -0.056319 0.001735 5.271479 0.393141 12 H -0.051649 0.001980 0.000987 -0.000097 0.393141 0.466336 13 H -0.047059 -0.000758 0.000843 0.000117 0.389419 -0.022380 14 C -0.056320 0.001735 0.495545 -0.045455 -0.005842 -0.000914 15 H 0.000987 -0.000097 -0.051649 0.001980 -0.000914 -0.000165 16 H 0.000843 0.000117 -0.047059 -0.000758 -0.000666 0.000005 13 14 15 16 1 C -0.000027 -0.070691 0.000592 0.001757 2 H 0.000001 -0.000226 0.001589 0.000027 3 H 0.000000 0.002010 -0.000010 -0.000049 4 C 0.001757 -0.003619 0.000133 -0.000027 5 H -0.000049 -0.000011 0.000001 0.000000 6 H 0.000027 0.000104 -0.000015 0.000001 7 C -0.047059 -0.056320 0.000987 0.000843 8 H -0.000758 0.001735 -0.000097 0.000117 9 C 0.000843 0.495545 -0.051649 -0.047059 10 H 0.000117 -0.045455 0.001980 -0.000758 11 C 0.389419 -0.005842 -0.000914 -0.000666 12 H -0.022380 -0.000914 -0.000165 0.000005 13 H 0.463165 -0.000666 0.000005 -0.000069 14 C -0.000666 5.271480 0.393141 0.389419 15 H 0.000005 0.393141 0.466336 -0.022380 16 H -0.000069 0.389419 -0.022380 0.463165 Mulliken atomic charges: 1 1 C -0.365420 2 H 0.203456 3 H 0.211071 4 C -0.365421 5 H 0.211071 6 H 0.203456 7 C -0.345853 8 H 0.240295 9 C -0.345854 10 H 0.240295 11 C -0.369686 12 H 0.210465 13 H 0.215674 14 C -0.369687 15 H 0.210465 16 H 0.215673 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049107 4 C 0.049106 7 C -0.105559 9 C -0.105559 11 C 0.056452 14 C 0.056452 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.0748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3679 Z= -0.3802 Tot= 0.5290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7650 YY= -37.1207 ZZ= -37.0624 XY= 0.0001 XZ= 0.0000 YZ= 0.3766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7823 YY= 1.8620 ZZ= 1.9203 XY= 0.0001 XZ= 0.0000 YZ= 0.3766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 3.5552 ZZZ= 0.1499 XYY= 0.0002 XXY= -3.0392 XXZ= 6.6266 XZZ= 0.0000 YZZ= 0.9688 YYZ= -3.3301 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.9675 YYYY= -336.4954 ZZZZ= -91.4468 XXXY= 0.0020 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= 0.1055 ZZZX= 0.0000 ZZZY= 1.5585 XXYY= -106.2320 XXZZ= -77.3179 YYZZ= -72.6305 XXYZ= 0.0039 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.265299438060D+02 E-N=-9.907047313639D+02 KE= 2.308285024201D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015176252 -0.022634715 -0.003613898 2 1 -0.011872591 0.008598565 -0.010655692 3 1 -0.017552143 0.013210539 -0.010344740 4 6 -0.023718371 -0.009331759 -0.010298668 5 1 0.005343171 -0.022443820 0.007572172 6 1 0.004771878 -0.017321902 0.002369528 7 6 -0.108432420 0.118057385 -0.047712980 8 1 -0.042478522 0.063977995 -0.014514428 9 6 0.054844995 -0.136212481 0.080061529 10 1 0.033542286 -0.054408665 0.044976549 11 6 0.040063518 0.032992228 -0.018112171 12 1 0.008564216 -0.006836125 -0.009590365 13 1 0.015841735 -0.003294990 0.011995719 14 6 0.052689611 0.013329467 -0.008231582 15 1 0.002766397 0.002193077 -0.014127715 16 1 0.000802493 0.020125202 0.000226740 ------------------------------------------------------------------- Cartesian Forces: Max 0.136212481 RMS 0.040513934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112895559 RMS 0.036755144 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. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01764 0.01841 0.01841 0.03173 Eigenvalues --- 0.03227 0.03672 0.03857 0.04860 0.04876 Eigenvalues --- 0.05069 0.05096 0.05180 0.05972 0.07411 Eigenvalues --- 0.07466 0.07727 0.08234 0.08391 0.08835 Eigenvalues --- 0.08842 0.10064 0.10232 0.12576 0.15996 Eigenvalues --- 0.16000 0.17475 0.21943 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38109 0.40745 Eigenvalues --- 0.41719 0.428831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D2 D38 D1 D5 D41 1 0.23035 0.22309 0.22216 0.22216 0.22134 D39 D42 D4 D3 D8 1 0.22134 0.21959 0.21397 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00303 -0.00303 -0.01907 0.05096 2 R2 -0.00412 -0.00412 0.00000 0.01764 3 R3 0.58247 0.58247 0.03456 0.01841 4 R4 -0.05477 -0.05477 -0.00088 0.01841 5 R5 -0.00412 -0.00412 -0.06987 0.03173 6 R6 -0.00303 -0.00303 0.00000 0.03227 7 R7 -0.05477 -0.05477 0.00000 0.03672 8 R8 0.00000 0.00000 0.07081 0.03857 9 R9 0.05477 0.05477 0.00211 0.04860 10 R10 0.00000 0.00000 0.00000 0.04876 11 R11 0.05477 0.05477 0.00000 0.05069 12 R12 0.00303 0.00303 0.00000 0.00732 13 R13 0.00412 0.00412 0.00612 0.05180 14 R14 -0.58247 -0.58247 -0.00148 0.05972 15 R15 0.00303 0.00303 0.00000 0.07411 16 R16 0.00412 0.00412 -0.01035 0.07466 17 A1 0.03172 0.03172 -0.01316 0.07727 18 A2 0.00306 0.00306 0.00000 0.08234 19 A3 0.03441 0.03441 0.00076 0.08391 20 A4 -0.03827 -0.03827 0.00000 0.08835 21 A5 0.03649 0.03649 0.00069 0.08842 22 A6 -0.11334 -0.11334 0.00000 0.10064 23 A7 -0.03827 -0.03827 -0.08361 0.10232 24 A8 0.00306 0.00306 0.00000 0.12576 25 A9 -0.11334 -0.11334 0.00089 0.15996 26 A10 0.03172 0.03172 0.00000 0.16000 27 A11 0.03649 0.03649 0.00000 0.17475 28 A12 0.03441 0.03441 0.06570 0.21943 29 A13 0.00940 0.00940 0.00164 0.34434 30 A14 0.00038 0.00038 -0.00557 0.34437 31 A15 -0.00977 -0.00977 -0.01203 0.34437 32 A16 0.00940 0.00940 -0.00481 0.34437 33 A17 0.00038 0.00038 0.00101 0.34440 34 A18 -0.00977 -0.00977 -0.00911 0.34441 35 A19 -0.01327 -0.01327 -0.00040 0.34441 36 A20 -0.01400 -0.01400 -0.00912 0.34441 37 A21 0.11364 0.11364 -0.02146 0.34598 38 A22 -0.01877 -0.01877 -0.02146 0.34598 39 A23 -0.00571 -0.00571 0.00000 0.38109 40 A24 0.03511 0.03511 0.00000 0.40745 41 A25 0.11364 0.11364 -0.01922 0.41719 42 A26 -0.01327 -0.01327 -0.07244 0.42883 43 A27 -0.01400 -0.01400 0.000001000.00000 44 A28 -0.00571 -0.00571 0.000001000.00000 45 A29 0.03511 0.03511 0.000001000.00000 46 A30 -0.01877 -0.01877 0.000001000.00000 47 D1 0.01286 0.01286 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01720 0.01720 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01286 -0.01286 0.000001000.00000 52 D6 0.00434 0.00434 0.000001000.00000 53 D7 -0.00433 -0.00433 0.000001000.00000 54 D8 -0.01720 -0.01720 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.00286 0.00286 0.000001000.00000 57 D11 0.00259 0.00259 0.000001000.00000 58 D12 0.16279 0.16279 0.000001000.00000 59 D13 0.16252 0.16252 0.000001000.00000 60 D14 0.05592 0.05592 0.000001000.00000 61 D15 0.05565 0.05565 0.000001000.00000 62 D16 -0.05592 -0.05592 0.000001000.00000 63 D17 -0.05565 -0.05565 0.000001000.00000 64 D18 -0.16279 -0.16279 0.000001000.00000 65 D19 -0.16252 -0.16252 0.000001000.00000 66 D20 -0.00286 -0.00286 0.000001000.00000 67 D21 -0.00259 -0.00259 0.000001000.00000 68 D22 0.00114 0.00114 0.000001000.00000 69 D23 -0.16697 -0.16697 0.000001000.00000 70 D24 -0.05545 -0.05545 0.000001000.00000 71 D25 0.00146 0.00146 0.000001000.00000 72 D26 -0.16665 -0.16665 0.000001000.00000 73 D27 -0.05514 -0.05514 0.000001000.00000 74 D28 0.05545 0.05545 0.000001000.00000 75 D29 -0.00114 -0.00114 0.000001000.00000 76 D30 0.16697 0.16697 0.000001000.00000 77 D31 0.05514 0.05514 0.000001000.00000 78 D32 -0.00145 -0.00145 0.000001000.00000 79 D33 0.16666 0.16666 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01526 0.01526 0.000001000.00000 82 D36 0.00823 0.00823 0.000001000.00000 83 D37 -0.01526 -0.01526 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00703 -0.00703 0.000001000.00000 86 D40 -0.00823 -0.00823 0.000001000.00000 87 D41 0.00703 0.00703 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.731197215D-02 Lambda=-1.26802489D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03524324 RMS(Int)= 0.00317726 Iteration 2 RMS(Cart)= 0.00446059 RMS(Int)= 0.00025473 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R2 2.06600 -0.01276 0.00000 -0.00293 -0.00293 2.06307 R3 4.60477 0.08813 0.00000 0.23022 0.23030 4.83506 R4 2.68695 -0.05789 0.00000 -0.02456 -0.02457 2.66238 R5 2.06600 -0.01276 0.00000 -0.00293 -0.00293 2.06307 R6 2.06592 -0.01149 0.00000 -0.00240 -0.00240 2.06352 R7 2.68695 -0.05789 0.00000 -0.02456 -0.02457 2.66238 R8 2.06333 -0.04292 0.00000 -0.00511 -0.00511 2.05822 R9 2.67506 -0.08904 0.00000 0.00965 0.00965 2.68471 R10 2.06333 -0.04292 0.00000 -0.00511 -0.00511 2.05822 R11 2.67506 -0.08904 0.00000 0.00965 0.00965 2.68471 R12 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R13 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 R14 4.67759 0.11290 0.00000 -0.16181 -0.16189 4.51570 R15 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06524 R16 2.06600 -0.01546 0.00000 -0.00044 -0.00044 2.06555 A1 1.89877 0.01841 0.00000 0.01418 0.01384 1.91261 A2 2.04514 -0.05671 0.00000 -0.01216 -0.01201 2.03313 A3 2.06754 -0.01341 0.00000 0.00889 0.00842 2.07595 A4 1.89754 0.01094 0.00000 -0.01071 -0.01060 1.88694 A5 2.09417 -0.00991 0.00000 0.01054 0.01008 2.10425 A6 1.41406 0.04903 0.00000 -0.02639 -0.02645 1.38761 A7 1.89754 0.01094 0.00000 -0.01071 -0.01060 1.88694 A8 2.04514 -0.05671 0.00000 -0.01216 -0.01201 2.03313 A9 1.41406 0.04903 0.00000 -0.02639 -0.02645 1.38761 A10 1.89877 0.01841 0.00000 0.01418 0.01384 1.91261 A11 2.09416 -0.00991 0.00000 0.01054 0.01008 2.10424 A12 2.06754 -0.01341 0.00000 0.00889 0.00842 2.07595 A13 2.04695 -0.02949 0.00000 -0.00080 -0.00082 2.04613 A14 2.18783 0.06040 0.00000 0.00842 0.00844 2.19627 A15 2.04840 -0.03100 0.00000 -0.00765 -0.00766 2.04074 A16 2.04695 -0.02949 0.00000 -0.00080 -0.00082 2.04612 A17 2.18783 0.06040 0.00000 0.00842 0.00844 2.19627 A18 2.04840 -0.03100 0.00000 -0.00765 -0.00766 2.04074 A19 2.09466 -0.00629 0.00000 -0.00564 -0.00583 2.08883 A20 2.12160 -0.00342 0.00000 -0.00580 -0.00694 2.11466 A21 1.39956 0.04234 0.00000 0.04987 0.04977 1.44933 A22 2.02212 0.00758 0.00000 -0.00531 -0.00557 2.01655 A23 1.86836 -0.05305 0.00000 -0.01401 -0.01403 1.85434 A24 1.73114 0.01528 0.00000 0.01578 0.01611 1.74725 A25 1.39956 0.04234 0.00000 0.04987 0.04977 1.44933 A26 2.09466 -0.00629 0.00000 -0.00564 -0.00583 2.08883 A27 2.12160 -0.00342 0.00000 -0.00580 -0.00694 2.11466 A28 1.86836 -0.05305 0.00000 -0.01401 -0.01402 1.85433 A29 1.73114 0.01528 0.00000 0.01578 0.01611 1.74725 A30 2.02212 0.00758 0.00000 -0.00531 -0.00557 2.01655 D1 2.16076 -0.00849 0.00000 0.00100 0.00088 2.16164 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.05016 -0.00419 0.00000 0.00415 0.00409 -2.04607 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.16076 0.00849 0.00000 -0.00100 -0.00088 -2.16164 D6 2.07227 0.00430 0.00000 0.00316 0.00321 2.07547 D7 -2.07226 -0.00430 0.00000 -0.00316 -0.00321 -2.07547 D8 2.05016 0.00419 0.00000 -0.00415 -0.00409 2.04608 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.01975 0.00533 0.00000 0.00582 0.00565 -3.01410 D11 0.12640 0.02928 0.00000 0.01285 0.01271 0.13910 D12 -0.62205 0.00566 0.00000 0.05972 0.05984 -0.56221 D13 2.52409 0.02962 0.00000 0.06676 0.06690 2.59099 D14 1.23668 0.04544 0.00000 0.03278 0.03266 1.26934 D15 -1.90036 0.06939 0.00000 0.03981 0.03972 -1.86065 D16 -1.23668 -0.04544 0.00000 -0.03278 -0.03266 -1.26934 D17 1.90036 -0.06939 0.00000 -0.03981 -0.03972 1.86065 D18 0.62206 -0.00566 0.00000 -0.05973 -0.05984 0.56221 D19 -2.52408 -0.02962 0.00000 -0.06676 -0.06690 -2.59099 D20 3.01975 -0.00533 0.00000 -0.00582 -0.00565 3.01410 D21 -0.12639 -0.02928 0.00000 -0.01285 -0.01271 -0.13910 D22 -0.07626 0.03461 0.00000 0.01400 0.01396 -0.06230 D23 2.73509 0.02839 0.00000 -0.04687 -0.04670 2.68839 D24 -1.89327 0.07231 0.00000 0.00246 0.00251 -1.89076 D25 3.06078 0.01064 0.00000 0.00698 0.00694 3.06772 D26 -0.41105 0.00442 0.00000 -0.05389 -0.05373 -0.46478 D27 1.24377 0.04834 0.00000 -0.00456 -0.00452 1.23926 D28 1.89327 -0.07231 0.00000 -0.00246 -0.00251 1.89076 D29 0.07627 -0.03461 0.00000 -0.01400 -0.01396 0.06230 D30 -2.73509 -0.02839 0.00000 0.04688 0.04670 -2.68839 D31 -1.24377 -0.04834 0.00000 0.00456 0.00452 -1.23925 D32 -3.06077 -0.01064 0.00000 -0.00698 -0.00694 -3.06771 D33 0.41106 -0.00442 0.00000 0.05390 0.05373 0.46479 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.06913 0.00581 0.00000 0.00724 0.00692 2.07605 D36 -2.10607 0.00147 0.00000 0.00331 0.00271 -2.10336 D37 -2.06913 -0.00581 0.00000 -0.00724 -0.00692 -2.07604 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.10799 -0.00434 0.00000 -0.00394 -0.00421 2.10378 D40 2.10607 -0.00147 0.00000 -0.00331 -0.00271 2.10336 D41 -2.10799 0.00434 0.00000 0.00393 0.00421 -2.10378 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.112896 0.000450 NO RMS Force 0.036755 0.000300 NO Maximum Displacement 0.100219 0.001800 NO RMS Displacement 0.038417 0.001200 NO Predicted change in Energy=-1.892085D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303177 -0.381754 0.150249 2 1 0 0.310960 -0.457826 1.239534 3 1 0 1.329084 -0.347767 -0.221547 4 6 0 -0.970160 1.601204 -0.846216 5 1 0 -0.282096 2.161308 -1.482395 6 1 0 -1.447164 2.280088 -0.136305 7 6 0 -1.716921 0.527397 -1.369855 8 1 0 -1.257265 -0.058718 -2.164504 9 6 0 -0.699031 -1.057752 -0.573294 10 1 0 -0.611156 -1.064892 -1.658885 11 6 0 -3.013255 0.130495 -0.945186 12 1 0 -3.487762 0.642764 -0.104467 13 1 0 -3.692539 -0.397083 -1.619706 14 6 0 -1.824022 -1.721488 -0.014537 15 1 0 -1.994217 -1.683124 1.064327 16 1 0 -2.312325 -2.546478 -0.539604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091965 0.000000 3 H 1.091729 1.784222 0.000000 4 C 2.558604 3.198629 3.078186 0.000000 5 H 3.078188 3.823673 3.237453 1.091729 0.000000 6 H 3.198627 3.532720 3.823669 1.091965 1.784222 7 C 2.686647 3.448460 3.370856 1.408869 2.177396 8 H 2.810234 3.769096 3.247742 2.139078 2.518877 9 C 1.408869 2.160171 2.177397 2.686642 3.370853 10 H 2.139077 3.101558 2.518877 2.810228 3.247737 11 C 3.530028 4.021135 4.428126 2.519329 3.445581 12 H 3.935192 4.177071 4.919031 2.794122 3.805385 13 H 4.370209 4.920055 5.212867 3.464504 4.265600 14 C 2.519329 2.779871 3.445583 3.530022 4.428120 15 H 2.794123 2.616465 3.805388 3.935185 4.919025 16 H 3.464502 3.795974 4.265600 4.370204 5.212862 6 7 8 9 10 6 H 0.000000 7 C 2.160171 0.000000 8 H 3.101558 1.089165 0.000000 9 C 3.448455 2.045314 1.960010 0.000000 10 H 3.769091 1.960009 1.298265 1.089165 0.000000 11 C 2.779871 1.420690 2.146169 2.627901 2.776399 12 H 2.616464 2.179540 3.116239 3.299784 3.688789 13 H 3.795977 2.195486 2.518305 3.239221 3.153161 14 C 4.021127 2.627897 2.776396 1.420690 2.146169 15 H 4.177061 3.299779 3.688786 2.179541 3.116240 16 H 4.920050 3.239218 3.153157 2.195485 2.518305 11 12 13 14 15 11 C 0.000000 12 H 1.092879 0.000000 13 H 1.093043 1.849099 0.000000 14 C 2.389607 2.892370 2.796779 0.000000 15 H 2.892368 3.001085 3.426694 1.092879 0.000000 16 H 2.796781 3.426698 2.773357 1.093043 1.849099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279323 -1.256426 0.202776 2 1 0 -1.766383 -1.270134 1.180004 3 1 0 -1.618759 -2.109943 -0.387279 4 6 0 1.279281 -1.256465 0.202777 5 1 0 1.618694 -2.109990 -0.387279 6 1 0 1.766337 -1.270189 1.180006 7 6 0 1.022657 -0.015929 -0.413768 8 1 0 0.649133 -0.035520 -1.436693 9 6 0 -1.022657 -0.015900 -0.413768 10 1 0 -0.649132 -0.035504 -1.436693 11 6 0 1.194825 1.261377 0.183898 12 1 0 1.500566 1.332248 1.230743 13 1 0 1.386712 2.149137 -0.424218 14 6 0 -1.194782 1.261413 0.183899 15 1 0 -1.500519 1.332295 1.230744 16 1 0 -1.386645 2.149177 -0.424218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2905975 3.7142465 2.2901962 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7720208788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.438164114 A.U. after 13 cycles Convg = 0.5714D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018467998 -0.055964004 -0.005282017 2 1 -0.010907206 0.008823603 -0.009751371 3 1 -0.017140314 0.016923040 -0.010542733 4 6 -0.050443261 -0.006168915 -0.030304692 5 1 0.008491588 -0.022993005 0.009515713 6 1 0.005082117 -0.016076620 0.002761179 7 6 -0.062521603 0.125935324 -0.039200497 8 1 -0.034720139 0.050785964 -0.010269739 9 6 0.080791132 -0.097243820 0.072950515 10 1 0.025635761 -0.043205952 0.036962546 11 6 0.029565724 0.000572858 0.004757678 12 1 0.008102944 -0.005638625 -0.010448745 13 1 0.015043981 0.000344599 0.009489548 14 6 0.013518153 0.025563320 -0.007800600 15 1 0.003790121 0.001077985 -0.013823984 16 1 0.004179001 0.017264248 0.000987199 ------------------------------------------------------------------- Cartesian Forces: Max 0.125935324 RMS 0.035997631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091607909 RMS 0.030718153 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 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15723 0.00718 0.01776 0.01841 0.01973 Eigenvalues --- 0.03209 0.03440 0.03796 0.04752 0.04765 Eigenvalues --- 0.05227 0.05278 0.05596 0.06013 0.07435 Eigenvalues --- 0.07456 0.07822 0.08111 0.08258 0.08665 Eigenvalues --- 0.08724 0.10090 0.11353 0.12453 0.15980 Eigenvalues --- 0.15999 0.17538 0.21959 0.34402 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34572 0.34598 0.37541 0.38211 Eigenvalues --- 0.40720 0.428161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 D33 D26 D30 1 0.57707 -0.57516 -0.17157 0.17157 -0.17140 D23 D19 D13 D18 D12 1 0.17140 0.16877 -0.16876 0.16849 -0.16849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00295 0.00295 -0.02186 -0.15723 2 R2 -0.00402 0.00402 0.00000 0.00718 3 R3 0.57516 -0.57516 0.00000 0.01776 4 R4 -0.05423 0.05423 0.00000 0.01841 5 R5 -0.00402 0.00402 -0.00623 0.01973 6 R6 -0.00295 0.00295 0.00000 0.03209 7 R7 -0.05423 0.05423 -0.01405 0.03440 8 R8 0.00014 -0.00014 0.00000 0.03796 9 R9 0.05453 -0.05453 -0.00998 0.04752 10 R10 0.00014 -0.00014 0.00001 0.04765 11 R11 0.05453 -0.05453 0.03722 0.05227 12 R12 0.00303 -0.00303 -0.00001 0.05278 13 R13 0.00411 -0.00411 0.04871 0.05596 14 R14 -0.57707 0.57707 0.00662 0.06013 15 R15 0.00303 -0.00303 0.00245 0.07435 16 R16 0.00411 -0.00411 0.00000 0.07456 17 A1 0.03512 -0.03512 -0.00428 0.07822 18 A2 -0.00245 0.00245 0.00000 0.08111 19 A3 0.03245 -0.03245 -0.00343 0.08258 20 A4 -0.04303 0.04303 0.00221 0.08665 21 A5 0.03382 -0.03382 0.00000 0.08724 22 A6 -0.11255 0.11255 0.00000 0.10090 23 A7 -0.04303 0.04303 -0.08593 0.11353 24 A8 -0.00245 0.00245 0.00000 0.12453 25 A9 -0.11255 0.11255 0.00013 0.15980 26 A10 0.03512 -0.03512 0.00000 0.15999 27 A11 0.03382 -0.03382 0.00000 0.17538 28 A12 0.03245 -0.03245 0.05677 0.21959 29 A13 0.00963 -0.00963 -0.00979 0.34402 30 A14 -0.00033 0.00033 0.00019 0.34434 31 A15 -0.00930 0.00930 0.00000 0.34437 32 A16 0.00963 -0.00963 0.00000 0.34437 33 A17 -0.00033 0.00033 -0.00068 0.34439 34 A18 -0.00930 0.00930 -0.00254 0.34441 35 A19 -0.01581 0.01581 -0.00002 0.34441 36 A20 -0.01999 0.01999 0.00000 0.34441 37 A21 0.11181 -0.11181 -0.02924 0.34572 38 A22 -0.02313 0.02313 0.00000 0.34598 39 A23 0.00147 -0.00147 -0.01990 0.37541 40 A24 0.04191 -0.04191 0.00000 0.38211 41 A25 0.11181 -0.11181 0.00000 0.40720 42 A26 -0.01581 0.01581 -0.06708 0.42816 43 A27 -0.01999 0.01999 0.000001000.00000 44 A28 0.00147 -0.00147 0.000001000.00000 45 A29 0.04191 -0.04191 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 0.00979 -0.00979 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01617 -0.01617 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00979 0.00979 0.000001000.00000 52 D6 0.00639 -0.00639 0.000001000.00000 53 D7 -0.00639 0.00639 0.000001000.00000 54 D8 -0.01617 0.01617 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00600 0.00600 0.000001000.00000 57 D11 -0.00573 0.00573 0.000001000.00000 58 D12 0.16849 -0.16849 0.000001000.00000 59 D13 0.16876 -0.16876 0.000001000.00000 60 D14 0.05410 -0.05410 0.000001000.00000 61 D15 0.05438 -0.05438 0.000001000.00000 62 D16 -0.05411 0.05411 0.000001000.00000 63 D17 -0.05439 0.05439 0.000001000.00000 64 D18 -0.16849 0.16849 0.000001000.00000 65 D19 -0.16877 0.16877 0.000001000.00000 66 D20 0.00600 -0.00600 0.000001000.00000 67 D21 0.00572 -0.00572 0.000001000.00000 68 D22 0.00845 -0.00845 0.000001000.00000 69 D23 -0.17140 0.17140 0.000001000.00000 70 D24 -0.05517 0.05517 0.000001000.00000 71 D25 0.00829 -0.00829 0.000001000.00000 72 D26 -0.17157 0.17157 0.000001000.00000 73 D27 -0.05533 0.05533 0.000001000.00000 74 D28 0.05517 -0.05517 0.000001000.00000 75 D29 -0.00845 0.00845 0.000001000.00000 76 D30 0.17140 -0.17140 0.000001000.00000 77 D31 0.05534 -0.05534 0.000001000.00000 78 D32 -0.00828 0.00828 0.000001000.00000 79 D33 0.17157 -0.17157 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01325 -0.01325 0.000001000.00000 82 D36 0.00676 -0.00676 0.000001000.00000 83 D37 -0.01325 0.01325 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00649 0.00649 0.000001000.00000 86 D40 -0.00676 0.00676 0.000001000.00000 87 D41 0.00649 -0.00649 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=2.982268120D-03 Lambda=-8.83508090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07127935 RMS(Int)= 0.00248238 Iteration 2 RMS(Cart)= 0.00323695 RMS(Int)= 0.00048827 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00048823 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06352 -0.01042 0.00000 -0.00658 -0.00658 2.05693 R2 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R3 4.83506 0.09161 0.00000 0.09988 0.09987 4.93493 R4 2.66238 -0.07741 0.00000 -0.04138 -0.04138 2.62100 R5 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R6 2.06352 -0.01042 0.00000 -0.00658 -0.00658 2.05693 R7 2.66238 -0.07741 0.00000 -0.04138 -0.04138 2.62100 R8 2.05822 -0.03449 0.00000 -0.02210 -0.02210 2.03612 R9 2.68471 -0.05436 0.00000 -0.03245 -0.03245 2.65227 R10 2.05822 -0.03449 0.00000 -0.02210 -0.02210 2.03612 R11 2.68471 -0.05436 0.00000 -0.03245 -0.03245 2.65227 R12 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R13 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R14 4.51570 0.07195 0.00000 0.20522 0.20522 4.72092 R15 2.06524 -0.01420 0.00000 -0.00980 -0.00980 2.05545 R16 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 A1 1.91261 0.01559 0.00000 0.01330 0.01286 1.92546 A2 2.03313 -0.04738 0.00000 -0.06391 -0.06393 1.96920 A3 2.07595 -0.00887 0.00000 -0.01292 -0.01141 2.06454 A4 1.88694 0.00877 0.00000 0.01287 0.01333 1.90027 A5 2.10425 -0.00572 0.00000 -0.00963 -0.01057 2.09368 A6 1.38761 0.03396 0.00000 0.06287 0.06216 1.44977 A7 1.88694 0.00877 0.00000 0.01287 0.01333 1.90027 A8 2.03313 -0.04738 0.00000 -0.06391 -0.06393 1.96919 A9 1.38761 0.03396 0.00000 0.06287 0.06216 1.44977 A10 1.91261 0.01559 0.00000 0.01330 0.01286 1.92546 A11 2.10424 -0.00572 0.00000 -0.00963 -0.01057 2.09367 A12 2.07595 -0.00887 0.00000 -0.01292 -0.01141 2.06454 A13 2.04613 -0.02406 0.00000 -0.01911 -0.01942 2.02671 A14 2.19627 0.04574 0.00000 0.03241 0.03245 2.22872 A15 2.04074 -0.02189 0.00000 -0.01366 -0.01397 2.02677 A16 2.04612 -0.02406 0.00000 -0.01911 -0.01942 2.02671 A17 2.19627 0.04574 0.00000 0.03241 0.03245 2.22872 A18 2.04074 -0.02189 0.00000 -0.01366 -0.01397 2.02677 A19 2.08883 -0.00597 0.00000 -0.00603 -0.00525 2.08358 A20 2.11466 -0.00475 0.00000 -0.00399 -0.00443 2.11023 A21 1.44933 0.03987 0.00000 0.04335 0.04242 1.49175 A22 2.01655 0.00723 0.00000 0.00865 0.00843 2.02497 A23 1.85434 -0.04370 0.00000 -0.05117 -0.05100 1.80334 A24 1.74725 0.01125 0.00000 0.00957 0.01008 1.75733 A25 1.44933 0.03987 0.00000 0.04335 0.04243 1.49175 A26 2.08883 -0.00597 0.00000 -0.00603 -0.00525 2.08358 A27 2.11466 -0.00475 0.00000 -0.00399 -0.00443 2.11023 A28 1.85433 -0.04370 0.00000 -0.05117 -0.05100 1.80333 A29 1.74725 0.01125 0.00000 0.00957 0.01008 1.75733 A30 2.01655 0.00723 0.00000 0.00865 0.00843 2.02497 D1 2.16164 -0.00652 0.00000 -0.01825 -0.01787 2.14377 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.04607 -0.00360 0.00000 -0.01172 -0.01038 -2.05646 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.16164 0.00652 0.00000 0.01825 0.01787 -2.14376 D6 2.07547 0.00292 0.00000 0.00653 0.00749 2.08296 D7 -2.07547 -0.00292 0.00000 -0.00653 -0.00749 -2.08296 D8 2.04608 0.00360 0.00000 0.01172 0.01038 2.05646 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.01410 0.00183 0.00000 0.01483 0.01470 -2.99939 D11 0.13910 0.02373 0.00000 0.05311 0.05315 0.19226 D12 -0.56221 0.00922 0.00000 0.00506 0.00531 -0.55690 D13 2.59099 0.03112 0.00000 0.04334 0.04375 2.63475 D14 1.26934 0.03869 0.00000 0.05566 0.05564 1.32498 D15 -1.86065 0.06058 0.00000 0.09394 0.09409 -1.76656 D16 -1.26934 -0.03869 0.00000 -0.05566 -0.05564 -1.32498 D17 1.86065 -0.06058 0.00000 -0.09394 -0.09409 1.76656 D18 0.56221 -0.00922 0.00000 -0.00506 -0.00531 0.55691 D19 -2.59099 -0.03112 0.00000 -0.04334 -0.04375 -2.63474 D20 3.01410 -0.00184 0.00000 -0.01483 -0.01470 2.99940 D21 -0.13910 -0.02373 0.00000 -0.05311 -0.05315 -0.19225 D22 -0.06230 0.03059 0.00000 0.06884 0.06888 0.00659 D23 2.68839 0.02181 0.00000 0.06664 0.06703 2.75543 D24 -1.89076 0.05883 0.00000 0.10374 0.10402 -1.78674 D25 3.06772 0.00874 0.00000 0.03063 0.03041 3.09812 D26 -0.46478 -0.00004 0.00000 0.02844 0.02856 -0.43622 D27 1.23926 0.03698 0.00000 0.06553 0.06554 1.30480 D28 1.89076 -0.05883 0.00000 -0.10374 -0.10402 1.78674 D29 0.06230 -0.03059 0.00000 -0.06884 -0.06889 -0.00658 D30 -2.68839 -0.02181 0.00000 -0.06664 -0.06704 -2.75542 D31 -1.23925 -0.03698 0.00000 -0.06553 -0.06554 -1.30480 D32 -3.06771 -0.00874 0.00000 -0.03063 -0.03041 -3.09812 D33 0.46479 0.00004 0.00000 -0.02844 -0.02856 0.43623 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.07605 0.00342 0.00000 0.00411 0.00339 2.07944 D36 -2.10336 -0.00014 0.00000 -0.00145 -0.00193 -2.10529 D37 -2.07604 -0.00342 0.00000 -0.00411 -0.00339 -2.07944 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.10378 -0.00356 0.00000 -0.00556 -0.00533 2.09846 D40 2.10336 0.00014 0.00000 0.00145 0.00193 2.10529 D41 -2.10378 0.00356 0.00000 0.00556 0.00533 -2.09845 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.091608 0.000450 NO RMS Force 0.030718 0.000300 NO Maximum Displacement 0.302701 0.001800 NO RMS Displacement 0.072339 0.001200 NO Predicted change in Energy=-1.021987D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312092 -0.408384 0.153716 2 1 0 0.293886 -0.418051 1.242002 3 1 0 1.338090 -0.384765 -0.206721 4 6 0 -0.987547 1.615534 -0.863333 5 1 0 -0.311838 2.184653 -1.497892 6 1 0 -1.426054 2.260401 -0.103956 7 6 0 -1.777031 0.616349 -1.412908 8 1 0 -1.357252 0.088276 -2.253065 9 6 0 -0.644060 -1.148017 -0.526289 10 1 0 -0.513893 -1.225074 -1.593087 11 6 0 -3.033672 0.174679 -0.970591 12 1 0 -3.488201 0.643391 -0.100652 13 1 0 -3.713693 -0.340568 -1.644758 14 6 0 -1.790393 -1.761469 0.002352 15 1 0 -1.995434 -1.681287 1.067532 16 1 0 -2.269693 -2.589296 -0.514740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088482 0.000000 3 H 1.087724 1.786133 0.000000 4 C 2.611455 3.195305 3.137025 0.000000 5 H 3.137027 3.827269 3.315312 1.087724 0.000000 6 H 3.195303 3.455995 3.827264 1.088482 1.786133 7 C 2.805142 3.522389 3.487276 1.386971 2.147927 8 H 2.970854 3.898477 3.417040 2.097750 2.461295 9 C 1.386971 2.130598 2.147928 2.805138 3.487273 10 H 2.097749 3.056391 2.461295 2.970849 3.417035 11 C 3.577452 4.039745 4.473117 2.504834 3.424386 12 H 3.951349 4.151332 4.935731 2.789267 3.796979 13 H 4.409768 4.939644 5.252658 3.445117 4.239213 14 C 2.504834 2.772314 3.424388 3.577446 4.473112 15 H 2.789268 2.620532 3.796982 3.951342 4.935725 16 H 3.445116 3.791093 4.239213 4.409763 5.252654 6 7 8 9 10 6 H 0.000000 7 C 2.130598 0.000000 8 H 3.056392 1.077469 0.000000 9 C 3.522384 2.276555 2.240272 0.000000 10 H 3.898472 2.240272 1.694613 1.077469 0.000000 11 C 2.772314 1.403518 2.112485 2.767161 2.948915 12 H 2.620531 2.156583 3.079282 3.388133 3.816416 13 H 3.791095 2.172580 2.471186 3.365353 3.320202 14 C 4.039738 2.767157 2.948911 1.403519 2.112486 15 H 4.151323 3.388128 3.816412 2.156584 3.079283 16 H 4.939639 3.365350 3.320198 2.172580 2.471187 11 12 13 14 15 11 C 0.000000 12 H 1.087695 0.000000 13 H 1.087387 1.844800 0.000000 14 C 2.498205 2.945592 2.903621 0.000000 15 H 2.945589 2.999522 3.479434 1.087695 0.000000 16 H 2.903623 3.479439 2.901527 1.087387 1.844800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305739 -1.250095 0.196507 2 1 0 -1.728010 -1.280165 1.199291 3 1 0 -1.657672 -2.097824 -0.387138 4 6 0 1.305716 -1.250114 0.196507 5 1 0 1.657640 -2.097847 -0.387138 6 1 0 1.727984 -1.280192 1.199292 7 6 0 1.138277 -0.013775 -0.409397 8 1 0 0.847307 -0.029363 -1.446717 9 6 0 -1.138277 -0.013759 -0.409397 10 1 0 -0.847306 -0.029354 -1.446717 11 6 0 1.249114 1.254041 0.182398 12 1 0 1.499774 1.330095 1.238081 13 1 0 1.450780 2.136184 -0.420565 14 6 0 -1.249092 1.254059 0.182398 15 1 0 -1.499748 1.330118 1.238081 16 1 0 -1.450747 2.136204 -0.420566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3266433 3.4181132 2.1836730 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9198905638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.509923000 A.U. after 13 cycles Convg = 0.3085D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009841920 -0.031952247 0.006442109 2 1 -0.008074856 0.009343881 -0.007723595 3 1 -0.014068145 0.015741129 -0.010172189 4 6 -0.032112157 0.002729011 -0.010985782 5 1 0.008986579 -0.020161526 0.007869471 6 1 0.006126772 -0.012772349 0.003389984 7 6 -0.040359769 0.058023191 -0.021386272 8 1 -0.012209816 0.016683200 -0.006170462 9 6 0.032681798 -0.055723772 0.035773344 10 1 0.009099528 -0.016502019 0.010505504 11 6 0.027462582 0.002013398 0.006744122 12 1 0.004406093 -0.004492160 -0.007804005 13 1 0.012209610 -0.002327000 0.008395273 14 6 0.012798100 0.024850231 -0.004731939 15 1 0.001783633 -0.000407980 -0.009856391 16 1 0.001111970 0.014955012 -0.000289173 ------------------------------------------------------------------- Cartesian Forces: Max 0.058023191 RMS 0.019330783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037326735 RMS 0.013799681 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 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.18122 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02504 0.03147 0.04191 0.04781 0.05186 Eigenvalues --- 0.05479 0.05587 0.05940 0.06793 0.07367 Eigenvalues --- 0.07711 0.07937 0.07945 0.08261 0.08315 Eigenvalues --- 0.08407 0.10196 0.12184 0.15357 0.15971 Eigenvalues --- 0.15982 0.17761 0.32046 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36935 0.38493 0.39961 Eigenvalues --- 0.40869 0.529521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 D30 D23 D33 1 0.58064 -0.57715 -0.17005 0.17005 -0.16960 D26 D19 D13 D18 D12 1 0.16960 0.16583 -0.16582 0.16582 -0.16582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00292 0.00292 -0.01048 -0.18122 2 R2 -0.00399 0.00399 0.00000 0.00660 3 R3 0.57715 -0.57715 0.00000 0.01802 4 R4 -0.05403 0.05403 0.00000 0.01848 5 R5 -0.00399 0.00399 -0.00125 0.02000 6 R6 -0.00292 0.00292 -0.02015 0.02504 7 R7 -0.05403 0.05403 0.00000 0.03147 8 R8 0.00025 -0.00025 0.00000 0.04191 9 R9 0.05474 -0.05474 0.01075 0.04781 10 R10 0.00025 -0.00025 0.00000 0.05186 11 R11 0.05474 -0.05474 0.00000 0.05479 12 R12 0.00310 -0.00310 0.00336 0.05587 13 R13 0.00419 -0.00419 0.00229 0.05940 14 R14 -0.58064 0.58064 0.00159 0.06793 15 R15 0.00310 -0.00310 0.00000 0.07367 16 R16 0.00419 -0.00419 0.00370 0.07711 17 A1 0.03381 -0.03381 0.00000 0.07937 18 A2 -0.00007 0.00007 -0.00075 0.07945 19 A3 0.03031 -0.03031 0.00401 0.08261 20 A4 -0.04404 0.04404 0.00000 0.08315 21 A5 0.03876 -0.03876 0.01118 0.08407 22 A6 -0.11297 0.11297 0.00000 0.10196 23 A7 -0.04404 0.04404 0.00000 0.12184 24 A8 -0.00007 0.00007 -0.01977 0.15357 25 A9 -0.11297 0.11297 0.00103 0.15971 26 A10 0.03381 -0.03381 0.00000 0.15982 27 A11 0.03876 -0.03876 0.00000 0.17761 28 A12 0.03031 -0.03031 0.00640 0.32046 29 A13 0.00963 -0.00963 -0.01263 0.34347 30 A14 -0.00055 0.00055 -0.00030 0.34434 31 A15 -0.00907 0.00907 0.00000 0.34437 32 A16 0.00963 -0.00963 0.00000 0.34437 33 A17 -0.00055 0.00055 0.00016 0.34440 34 A18 -0.00907 0.00907 -0.00072 0.34440 35 A19 -0.01377 0.01377 0.00000 0.34441 36 A20 -0.02317 0.02317 0.00000 0.34441 37 A21 0.11188 -0.11188 0.00000 0.34598 38 A22 -0.02186 0.02186 0.00356 0.36935 39 A23 -0.00050 0.00050 0.00000 0.38493 40 A24 0.04219 -0.04219 -0.01030 0.39961 41 A25 0.11188 -0.11188 0.00000 0.40869 42 A26 -0.01377 0.01377 -0.05247 0.52952 43 A27 -0.02317 0.02317 0.000001000.00000 44 A28 -0.00050 0.00050 0.000001000.00000 45 A29 0.04219 -0.04219 0.000001000.00000 46 A30 -0.02186 0.02186 0.000001000.00000 47 D1 0.01144 -0.01144 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01354 -0.01354 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01144 0.01144 0.000001000.00000 52 D6 0.00210 -0.00210 0.000001000.00000 53 D7 -0.00210 0.00210 0.000001000.00000 54 D8 -0.01354 0.01354 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00430 0.00430 0.000001000.00000 57 D11 -0.00429 0.00429 0.000001000.00000 58 D12 0.16582 -0.16582 0.000001000.00000 59 D13 0.16582 -0.16582 0.000001000.00000 60 D14 0.05317 -0.05317 0.000001000.00000 61 D15 0.05318 -0.05318 0.000001000.00000 62 D16 -0.05317 0.05317 0.000001000.00000 63 D17 -0.05318 0.05318 0.000001000.00000 64 D18 -0.16582 0.16582 0.000001000.00000 65 D19 -0.16583 0.16583 0.000001000.00000 66 D20 0.00429 -0.00429 0.000001000.00000 67 D21 0.00429 -0.00429 0.000001000.00000 68 D22 0.00641 -0.00641 0.000001000.00000 69 D23 -0.17005 0.17005 0.000001000.00000 70 D24 -0.05496 0.05496 0.000001000.00000 71 D25 0.00686 -0.00686 0.000001000.00000 72 D26 -0.16960 0.16960 0.000001000.00000 73 D27 -0.05451 0.05451 0.000001000.00000 74 D28 0.05496 -0.05496 0.000001000.00000 75 D29 -0.00640 0.00640 0.000001000.00000 76 D30 0.17005 -0.17005 0.000001000.00000 77 D31 0.05451 -0.05451 0.000001000.00000 78 D32 -0.00686 0.00686 0.000001000.00000 79 D33 0.16960 -0.16960 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01121 -0.01121 0.000001000.00000 82 D36 0.00346 -0.00346 0.000001000.00000 83 D37 -0.01121 0.01121 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00776 0.00776 0.000001000.00000 86 D40 -0.00346 0.00346 0.000001000.00000 87 D41 0.00776 -0.00776 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=6.038239899D-04 Lambda=-2.04906743D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06530622 RMS(Int)= 0.00391107 Iteration 2 RMS(Cart)= 0.00400595 RMS(Int)= 0.00155918 Iteration 3 RMS(Cart)= 0.00002557 RMS(Int)= 0.00155909 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R2 2.05550 -0.00956 0.00000 -0.01502 -0.01502 2.04048 R3 4.93493 0.02988 0.00000 -0.08999 -0.08989 4.84505 R4 2.62100 -0.03493 0.00000 -0.02708 -0.02709 2.59391 R5 2.05550 -0.00956 0.00000 -0.01502 -0.01502 2.04049 R6 2.05693 -0.00767 0.00000 -0.01111 -0.01111 2.04582 R7 2.62100 -0.03493 0.00000 -0.02708 -0.02709 2.59391 R8 2.03612 -0.00812 0.00000 0.01292 0.01292 2.04904 R9 2.65227 -0.03733 0.00000 -0.03251 -0.03251 2.61976 R10 2.03612 -0.00812 0.00000 0.01292 0.01292 2.04904 R11 2.65227 -0.03733 0.00000 -0.03251 -0.03251 2.61976 R12 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R13 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 R14 4.72092 0.02134 0.00000 0.00513 0.00503 4.72595 R15 2.05545 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R16 2.05486 -0.01174 0.00000 -0.01894 -0.01894 2.03593 A1 1.92546 0.01019 0.00000 0.03107 0.02635 1.95181 A2 1.96920 -0.02358 0.00000 -0.07372 -0.07541 1.89379 A3 2.06454 -0.00148 0.00000 0.01774 0.01810 2.08264 A4 1.90027 -0.00129 0.00000 -0.06783 -0.07127 1.82900 A5 2.09368 -0.00191 0.00000 0.00948 0.00967 2.10335 A6 1.44977 0.01303 0.00000 0.05394 0.05810 1.50787 A7 1.90027 -0.00129 0.00000 -0.06783 -0.07127 1.82900 A8 1.96919 -0.02358 0.00000 -0.07372 -0.07541 1.89378 A9 1.44977 0.01303 0.00000 0.05394 0.05810 1.50787 A10 1.92546 0.01019 0.00000 0.03107 0.02635 1.95181 A11 2.09367 -0.00191 0.00000 0.00948 0.00968 2.10335 A12 2.06454 -0.00148 0.00000 0.01774 0.01810 2.08264 A13 2.02671 -0.00229 0.00000 0.03305 0.03179 2.05850 A14 2.22872 0.00535 0.00000 -0.06479 -0.06661 2.16210 A15 2.02677 -0.00359 0.00000 0.02776 0.02666 2.05342 A16 2.02671 -0.00229 0.00000 0.03305 0.03179 2.05850 A17 2.22872 0.00535 0.00000 -0.06479 -0.06661 2.16210 A18 2.02677 -0.00359 0.00000 0.02775 0.02666 2.05342 A19 2.08358 -0.00107 0.00000 0.00534 0.00494 2.08852 A20 2.11023 -0.00239 0.00000 -0.00099 -0.00092 2.10931 A21 1.49175 0.01492 0.00000 0.03536 0.03950 1.53125 A22 2.02497 0.00341 0.00000 0.00956 0.00879 2.03376 A23 1.80334 -0.01826 0.00000 -0.02055 -0.02204 1.78129 A24 1.75733 0.00279 0.00000 -0.05161 -0.05350 1.70383 A25 1.49175 0.01492 0.00000 0.03535 0.03950 1.53125 A26 2.08358 -0.00107 0.00000 0.00534 0.00494 2.08852 A27 2.11023 -0.00239 0.00000 -0.00099 -0.00092 2.10931 A28 1.80333 -0.01826 0.00000 -0.02055 -0.02204 1.78129 A29 1.75733 0.00279 0.00000 -0.05161 -0.05350 1.70383 A30 2.02497 0.00341 0.00000 0.00956 0.00879 2.03376 D1 2.14377 -0.00389 0.00000 -0.05921 -0.05631 2.08746 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.05646 -0.00176 0.00000 -0.03528 -0.03381 -2.09027 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.14376 0.00389 0.00000 0.05920 0.05630 -2.08746 D6 2.08296 0.00213 0.00000 0.02393 0.02249 2.10545 D7 -2.08296 -0.00213 0.00000 -0.02393 -0.02249 -2.10545 D8 2.05646 0.00176 0.00000 0.03528 0.03381 2.09027 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.99939 -0.00510 0.00000 -0.04567 -0.04539 -3.04478 D11 0.19226 0.00833 0.00000 0.05378 0.05325 0.24551 D12 -0.55690 0.00919 0.00000 0.05535 0.05520 -0.50170 D13 2.63475 0.02262 0.00000 0.15480 0.15384 2.78859 D14 1.32498 0.01497 0.00000 0.00805 0.00698 1.33196 D15 -1.76656 0.02840 0.00000 0.10750 0.10562 -1.66094 D16 -1.32498 -0.01497 0.00000 -0.00805 -0.00698 -1.33196 D17 1.76656 -0.02840 0.00000 -0.10750 -0.10562 1.66094 D18 0.55691 -0.00919 0.00000 -0.05535 -0.05520 0.50170 D19 -2.63474 -0.02262 0.00000 -0.15480 -0.15384 -2.78858 D20 2.99940 0.00510 0.00000 0.04567 0.04539 3.04478 D21 -0.19225 -0.00833 0.00000 -0.05378 -0.05325 -0.24551 D22 0.00659 0.01483 0.00000 0.11074 0.11075 0.11733 D23 2.75543 0.01545 0.00000 0.15350 0.15225 2.90767 D24 -1.78674 0.02751 0.00000 0.11432 0.11339 -1.67335 D25 3.09812 0.00143 0.00000 0.01141 0.01251 3.11063 D26 -0.43622 0.00205 0.00000 0.05418 0.05401 -0.38221 D27 1.30480 0.01411 0.00000 0.01499 0.01516 1.31995 D28 1.78674 -0.02751 0.00000 -0.11432 -0.11340 1.67335 D29 -0.00658 -0.01483 0.00000 -0.11074 -0.11075 -0.11733 D30 -2.75542 -0.01545 0.00000 -0.15351 -0.15225 -2.90767 D31 -1.30480 -0.01411 0.00000 -0.01500 -0.01516 -1.31995 D32 -3.09812 -0.00143 0.00000 -0.01142 -0.01251 -3.11063 D33 0.43623 -0.00205 0.00000 -0.05418 -0.05401 0.38222 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.07944 0.00153 0.00000 0.01267 0.01266 2.09210 D36 -2.10529 -0.00020 0.00000 -0.00408 -0.00365 -2.10894 D37 -2.07944 -0.00153 0.00000 -0.01267 -0.01266 -2.09210 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.09846 -0.00172 0.00000 -0.01674 -0.01631 2.08214 D40 2.10529 0.00020 0.00000 0.00408 0.00365 2.10894 D41 -2.09845 0.00172 0.00000 0.01674 0.01631 -2.08214 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.037327 0.000450 NO RMS Force 0.013800 0.000300 NO Maximum Displacement 0.184243 0.001800 NO RMS Displacement 0.067039 0.001200 NO Predicted change in Energy=-3.180850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267928 -0.411825 0.142234 2 1 0 0.199702 -0.356772 1.221279 3 1 0 1.283695 -0.288642 -0.202679 4 6 0 -1.008039 1.575229 -0.856290 5 1 0 -0.266705 2.125784 -1.415964 6 1 0 -1.418281 2.162904 -0.044893 7 6 0 -1.800157 0.642623 -1.478328 8 1 0 -1.397852 0.131858 -2.346078 9 6 0 -0.610104 -1.210637 -0.547038 10 1 0 -0.464708 -1.321316 -1.615836 11 6 0 -3.008845 0.192688 -0.969896 12 1 0 -3.424947 0.659000 -0.089479 13 1 0 -3.691588 -0.370192 -1.584505 14 6 0 -1.764242 -1.745524 0.004083 15 1 0 -1.955802 -1.628893 1.060219 16 1 0 -2.304747 -2.529909 -0.499218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082601 0.000000 3 H 1.079778 1.790905 0.000000 4 C 2.563888 3.083433 3.025436 0.000000 5 H 3.025437 3.651804 3.115325 1.079778 0.000000 6 H 3.083431 3.251127 3.651800 1.082601 1.790905 7 C 2.831087 3.505154 3.464776 1.372638 2.134275 8 H 3.043371 3.939159 3.458564 2.110625 2.473932 9 C 1.372638 2.124104 2.134275 2.831084 3.464774 10 H 2.110625 3.069367 2.473932 3.043368 3.458562 11 C 3.512764 3.924020 4.387049 2.434657 3.384548 12 H 3.851972 3.985971 4.804388 2.696094 3.726327 13 H 4.319853 4.797369 5.164255 3.393582 4.241241 14 C 2.434657 2.695789 3.384549 3.512760 4.387046 15 H 2.696094 2.508073 3.726328 3.851968 4.804386 16 H 3.393581 3.735626 4.241241 4.319850 5.164253 6 7 8 9 10 6 H 0.000000 7 C 2.124104 0.000000 8 H 3.069367 1.084306 0.000000 9 C 3.505150 2.391255 2.378946 0.000000 10 H 3.939156 2.378947 1.875027 1.084306 0.000000 11 C 2.695788 1.386316 2.119641 2.811066 3.030195 12 H 2.508072 2.137548 3.078836 3.410022 3.874846 13 H 3.735627 2.148158 2.468456 3.358308 3.364279 14 C 3.924016 2.811063 3.030192 1.386316 2.119641 15 H 3.985966 3.410018 3.874843 2.137549 3.078836 16 H 4.797366 3.358306 3.364276 2.148157 2.468456 11 12 13 14 15 11 C 0.000000 12 H 1.079686 0.000000 13 H 1.077366 1.834512 0.000000 14 C 2.500867 2.923770 2.851283 0.000000 15 H 2.923769 2.952058 3.404680 1.079686 0.000000 16 H 2.851285 3.404684 2.786674 1.077366 1.834513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281949 -1.215203 0.202117 2 1 0 -1.625570 -1.242882 1.228365 3 1 0 -1.557670 -2.108682 -0.337879 4 6 0 1.281939 -1.215212 0.202116 5 1 0 1.557655 -2.108692 -0.337880 6 1 0 1.625557 -1.242894 1.228365 7 6 0 1.195627 -0.008108 -0.445637 8 1 0 0.937513 -0.013906 -1.498758 9 6 0 -1.195627 -0.008100 -0.445637 10 1 0 -0.937514 -0.013901 -1.498758 11 6 0 1.250439 1.219234 0.196625 12 1 0 1.476036 1.260609 1.251667 13 1 0 1.393345 2.129297 -0.362018 14 6 0 -1.250428 1.219243 0.196624 15 1 0 -1.476023 1.260621 1.251667 16 1 0 -1.393329 2.129305 -0.362020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4553948 3.3813497 2.2252834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0967413331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.544176206 A.U. after 12 cycles Convg = 0.8032D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003089368 -0.009040931 0.002182495 2 1 -0.006967606 0.006110752 -0.005562855 3 1 -0.008571243 0.011031345 -0.008227403 4 6 -0.006261294 0.005520789 -0.005134895 5 1 0.007373493 -0.013799167 0.004250333 6 1 0.003353981 -0.009962967 0.002514367 7 6 -0.031705824 0.032445294 -0.011064996 8 1 -0.010238124 0.014536475 0.000102869 9 6 0.013317211 -0.037668796 0.024168379 10 1 0.006006847 -0.010761753 0.012815591 11 6 0.019564876 -0.006650020 0.000277817 12 1 0.001911642 -0.002663138 -0.003411231 13 1 0.005325867 -0.002802423 0.004111531 14 6 0.004636036 0.016598504 -0.011404935 15 1 0.000232774 -0.000048571 -0.004725091 16 1 -0.001068005 0.007154607 -0.000891977 ------------------------------------------------------------------- Cartesian Forces: Max 0.037668796 RMS 0.012032678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020334019 RMS 0.008783170 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23452 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02125 0.03354 0.04287 0.05175 0.05625 Eigenvalues --- 0.05676 0.05727 0.06154 0.07311 0.07326 Eigenvalues --- 0.07781 0.07859 0.08095 0.08098 0.08185 Eigenvalues --- 0.08351 0.10081 0.12371 0.15590 0.15806 Eigenvalues --- 0.15906 0.17466 0.32047 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34467 0.34598 0.38580 0.39315 0.40708 Eigenvalues --- 0.41676 0.524331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R7 R4 R9 1 0.58917 -0.53506 -0.17123 -0.17123 0.16924 R11 D19 D13 D18 D12 1 0.16924 -0.14803 0.14803 -0.14078 0.14078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00306 -0.00217 -0.00096 -0.23452 2 R2 -0.00416 -0.00591 0.00000 0.00627 3 R3 0.57778 0.58917 -0.03691 0.01107 4 R4 -0.05449 -0.17123 0.00000 0.01804 5 R5 -0.00416 -0.00591 0.00000 0.01905 6 R6 -0.00306 -0.00217 -0.01004 0.02125 7 R7 -0.05449 -0.17123 0.00000 0.03354 8 R8 -0.00004 0.02152 0.00000 0.04287 9 R9 0.05404 0.16924 -0.01761 0.05175 10 R10 -0.00004 0.02152 0.00000 0.05625 11 R11 0.05404 0.16924 0.00000 0.05676 12 R12 0.00293 -0.00473 0.00118 0.05727 13 R13 0.00400 -0.00499 -0.00166 0.06154 14 R14 -0.57692 -0.53506 0.00367 0.07311 15 R15 0.00293 -0.00473 0.00000 0.07326 16 R16 0.00400 -0.00499 0.01040 0.07781 17 A1 0.02824 0.01154 0.00000 0.07859 18 A2 -0.00183 0.00889 -0.00010 0.08095 19 A3 0.02480 0.03240 0.00000 0.08098 20 A4 -0.03948 -0.02214 0.00372 0.08185 21 A5 0.03408 0.03124 -0.00762 0.08351 22 A6 -0.11151 -0.11626 0.00000 0.10081 23 A7 -0.03947 -0.02214 0.00000 0.12371 24 A8 -0.00183 0.00888 -0.02091 0.15590 25 A9 -0.11151 -0.11626 0.00000 0.15806 26 A10 0.02824 0.01154 0.00597 0.15906 27 A11 0.03408 0.03124 0.00000 0.17466 28 A12 0.02480 0.03240 0.00978 0.32047 29 A13 0.00942 0.01720 -0.00939 0.34413 30 A14 -0.00005 -0.05120 0.00118 0.34436 31 A15 -0.00944 0.03272 0.00000 0.34437 32 A16 0.00942 0.01720 0.00000 0.34437 33 A17 -0.00005 -0.05120 0.00042 0.34441 34 A18 -0.00944 0.03272 0.00000 0.34441 35 A19 -0.01254 -0.02279 0.00000 0.34441 36 A20 -0.02018 -0.01580 -0.00711 0.34467 37 A21 0.11241 0.10643 0.00000 0.34598 38 A22 -0.01932 -0.00652 0.00000 0.38580 39 A23 0.00021 0.02202 0.01256 0.39315 40 A24 0.03844 0.00177 0.00000 0.40708 41 A25 0.11240 0.10643 -0.01173 0.41676 42 A26 -0.01254 -0.02279 -0.06175 0.52433 43 A27 -0.02018 -0.01580 0.000001000.00000 44 A28 0.00021 0.02203 0.000001000.00000 45 A29 0.03844 0.00177 0.000001000.00000 46 A30 -0.01932 -0.00652 0.000001000.00000 47 D1 0.01087 0.00598 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01288 0.00520 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01087 -0.00598 0.000001000.00000 52 D6 0.00201 -0.00078 0.000001000.00000 53 D7 -0.00201 0.00078 0.000001000.00000 54 D8 -0.01288 -0.00520 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00374 -0.00325 0.000001000.00000 57 D11 -0.00250 0.00399 0.000001000.00000 58 D12 0.16801 0.14078 0.000001000.00000 59 D13 0.16925 0.14803 0.000001000.00000 60 D14 0.05906 0.04893 0.000001000.00000 61 D15 0.06030 0.05617 0.000001000.00000 62 D16 -0.05906 -0.04893 0.000001000.00000 63 D17 -0.06030 -0.05617 0.000001000.00000 64 D18 -0.16801 -0.14078 0.000001000.00000 65 D19 -0.16925 -0.14803 0.000001000.00000 66 D20 0.00373 0.00325 0.000001000.00000 67 D21 0.00249 -0.00400 0.000001000.00000 68 D22 0.00524 0.02185 0.000001000.00000 69 D23 -0.16969 -0.12778 0.000001000.00000 70 D24 -0.05852 -0.06276 0.000001000.00000 71 D25 0.00548 0.01343 0.000001000.00000 72 D26 -0.16944 -0.13620 0.000001000.00000 73 D27 -0.05827 -0.07118 0.000001000.00000 74 D28 0.05853 0.06277 0.000001000.00000 75 D29 -0.00523 -0.02185 0.000001000.00000 76 D30 0.16969 0.12779 0.000001000.00000 77 D31 0.05828 0.07119 0.000001000.00000 78 D32 -0.00548 -0.01343 0.000001000.00000 79 D33 0.16944 0.13621 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01230 0.00214 0.000001000.00000 82 D36 0.00421 0.00182 0.000001000.00000 83 D37 -0.01230 -0.00214 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00809 -0.00032 0.000001000.00000 86 D40 -0.00421 -0.00182 0.000001000.00000 87 D41 0.00809 0.00032 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.939495417D-06 Lambda=-4.23874447D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07394953 RMS(Int)= 0.00369890 Iteration 2 RMS(Cart)= 0.00420632 RMS(Int)= 0.00144589 Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00144581 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R2 2.04048 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R3 4.84505 0.01159 0.00000 -0.13839 -0.13865 4.70639 R4 2.59391 -0.00981 0.00000 0.00203 0.00203 2.59594 R5 2.04049 -0.00418 0.00000 -0.00750 -0.00750 2.03298 R6 2.04582 -0.00479 0.00000 -0.01126 -0.01126 2.03456 R7 2.59391 -0.00981 0.00000 0.00203 0.00203 2.59594 R8 2.04904 -0.01073 0.00000 -0.01254 -0.01254 2.03650 R9 2.61976 -0.01947 0.00000 -0.00882 -0.00881 2.61095 R10 2.04904 -0.01073 0.00000 -0.01254 -0.01254 2.03650 R11 2.61976 -0.01947 0.00000 -0.00882 -0.00881 2.61095 R12 2.04031 -0.00467 0.00000 -0.00864 -0.00864 2.03167 R13 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R14 4.72595 0.00986 0.00000 -0.11091 -0.11064 4.61532 R15 2.04031 -0.00467 0.00000 -0.00864 -0.00864 2.03167 R16 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 A1 1.95181 0.00691 0.00000 0.03806 0.03216 1.98397 A2 1.89379 -0.01814 0.00000 -0.09860 -0.09988 1.79390 A3 2.08264 -0.00154 0.00000 0.00214 0.00316 2.08580 A4 1.82900 -0.00208 0.00000 -0.06534 -0.06756 1.76144 A5 2.10335 -0.00090 0.00000 0.01288 0.01345 2.11680 A6 1.50787 0.01119 0.00000 0.06597 0.06819 1.57606 A7 1.82900 -0.00208 0.00000 -0.06534 -0.06756 1.76144 A8 1.89378 -0.01814 0.00000 -0.09860 -0.09988 1.79390 A9 1.50787 0.01119 0.00000 0.06597 0.06819 1.57606 A10 1.95181 0.00691 0.00000 0.03806 0.03216 1.98397 A11 2.10335 -0.00090 0.00000 0.01288 0.01345 2.11680 A12 2.08264 -0.00154 0.00000 0.00214 0.00316 2.08580 A13 2.05850 -0.00448 0.00000 0.00841 0.00727 2.06577 A14 2.16210 0.00820 0.00000 -0.02945 -0.03049 2.13161 A15 2.05342 -0.00484 0.00000 0.01014 0.00900 2.06242 A16 2.05850 -0.00448 0.00000 0.00841 0.00727 2.06577 A17 2.16210 0.00820 0.00000 -0.02945 -0.03049 2.13161 A18 2.05342 -0.00484 0.00000 0.01014 0.00900 2.06242 A19 2.08852 -0.00088 0.00000 -0.00503 -0.00446 2.08406 A20 2.10931 -0.00073 0.00000 0.00690 0.00707 2.11638 A21 1.53125 0.01133 0.00000 0.05981 0.06223 1.59348 A22 2.03376 0.00162 0.00000 0.00363 0.00256 2.03632 A23 1.78129 -0.01416 0.00000 -0.04817 -0.04891 1.73239 A24 1.70383 0.00242 0.00000 -0.02841 -0.03001 1.67382 A25 1.53125 0.01133 0.00000 0.05981 0.06222 1.59348 A26 2.08852 -0.00088 0.00000 -0.00503 -0.00446 2.08406 A27 2.10931 -0.00073 0.00000 0.00690 0.00707 2.11638 A28 1.78129 -0.01416 0.00000 -0.04817 -0.04891 1.73238 A29 1.70383 0.00242 0.00000 -0.02841 -0.03001 1.67382 A30 2.03376 0.00162 0.00000 0.00363 0.00256 2.03632 D1 2.08746 -0.00203 0.00000 -0.03933 -0.03517 2.05229 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09027 -0.00012 0.00000 -0.01361 -0.01136 -2.10163 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.08746 0.00203 0.00000 0.03933 0.03517 -2.05229 D6 2.10545 0.00191 0.00000 0.02572 0.02381 2.12926 D7 -2.10545 -0.00191 0.00000 -0.02572 -0.02381 -2.12926 D8 2.09027 0.00012 0.00000 0.01361 0.01136 2.10164 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.04478 -0.00399 0.00000 -0.04168 -0.04157 -3.08635 D11 0.24551 0.00558 0.00000 0.04520 0.04473 0.29024 D12 -0.50170 0.00661 0.00000 0.06979 0.06993 -0.43177 D13 2.78859 0.01618 0.00000 0.15667 0.15623 2.94481 D14 1.33196 0.01074 0.00000 0.03405 0.03394 1.36590 D15 -1.66094 0.02031 0.00000 0.12093 0.12024 -1.54070 D16 -1.33196 -0.01074 0.00000 -0.03405 -0.03394 -1.36590 D17 1.66094 -0.02031 0.00000 -0.12093 -0.12024 1.54070 D18 0.50170 -0.00661 0.00000 -0.06979 -0.06993 0.43177 D19 -2.78858 -0.01618 0.00000 -0.15667 -0.15623 -2.94481 D20 3.04478 0.00399 0.00000 0.04168 0.04157 3.08635 D21 -0.24551 -0.00558 0.00000 -0.04520 -0.04473 -0.29024 D22 0.11733 0.01044 0.00000 0.10196 0.10196 0.21930 D23 2.90767 0.01077 0.00000 0.12072 0.11988 3.02755 D24 -1.67335 0.02033 0.00000 0.12361 0.12302 -1.55033 D25 3.11063 0.00091 0.00000 0.01519 0.01570 3.12633 D26 -0.38221 0.00125 0.00000 0.03395 0.03361 -0.34860 D27 1.31995 0.01081 0.00000 0.03684 0.03675 1.35670 D28 1.67335 -0.02033 0.00000 -0.12361 -0.12302 1.55033 D29 -0.11733 -0.01044 0.00000 -0.10196 -0.10197 -0.21929 D30 -2.90767 -0.01077 0.00000 -0.12072 -0.11988 -3.02755 D31 -1.31995 -0.01081 0.00000 -0.03684 -0.03675 -1.35671 D32 -3.11063 -0.00091 0.00000 -0.01519 -0.01570 -3.12633 D33 0.38222 -0.00125 0.00000 -0.03395 -0.03361 0.34860 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09210 0.00054 0.00000 0.00450 0.00383 2.09593 D36 -2.10894 -0.00084 0.00000 -0.01391 -0.01358 -2.12252 D37 -2.09210 -0.00054 0.00000 -0.00450 -0.00383 -2.09593 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.08214 -0.00138 0.00000 -0.01841 -0.01741 2.06473 D40 2.10894 0.00084 0.00000 0.01391 0.01358 2.12253 D41 -2.08214 0.00138 0.00000 0.01841 0.01741 -2.06473 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.020334 0.000450 NO RMS Force 0.008783 0.000300 NO Maximum Displacement 0.216290 0.001800 NO RMS Displacement 0.074661 0.001200 NO Predicted change in Energy=-2.510898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239837 -0.392326 0.122733 2 1 0 0.109606 -0.250984 1.182082 3 1 0 1.238357 -0.186867 -0.220935 4 6 0 -0.999613 1.537863 -0.847216 5 1 0 -0.203998 2.059304 -1.349668 6 1 0 -1.366949 2.048448 0.026584 7 6 0 -1.826874 0.675509 -1.524758 8 1 0 -1.457802 0.214120 -2.426023 9 6 0 -0.580221 -1.265896 -0.549174 10 1 0 -0.400516 -1.432383 -1.598631 11 6 0 -2.984980 0.174012 -0.962390 12 1 0 -3.363197 0.610108 -0.055392 13 1 0 -3.674343 -0.415395 -1.538065 14 6 0 -1.769515 -1.718825 -0.011213 15 1 0 -1.975568 -1.550841 1.030514 16 1 0 -2.348916 -2.479473 -0.500838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076642 0.000000 3 H 1.075808 1.801845 0.000000 4 C 2.490516 2.923764 2.894034 0.000000 5 H 2.894036 3.441735 2.898225 1.075808 0.000000 6 H 2.923762 2.966948 3.441732 1.076642 1.801845 7 C 2.850578 3.454755 3.440827 1.373710 2.139923 8 H 3.121844 3.961251 3.506063 2.110655 2.476947 9 C 1.373710 2.122064 2.139923 2.850577 3.440827 10 H 2.110655 3.064032 2.476946 3.121843 3.506063 11 C 3.449301 3.788911 4.303088 2.411439 3.382037 12 H 3.744124 3.785920 4.672995 2.659745 3.708889 13 H 4.252010 4.663100 5.091334 3.383292 4.266488 14 C 2.411439 2.666384 3.382037 3.449300 4.303088 15 H 2.659746 2.461819 3.708891 3.744123 4.672994 16 H 3.383292 3.720580 4.266488 4.252009 5.091333 6 7 8 9 10 6 H 0.000000 7 C 2.122064 0.000000 8 H 3.064032 1.077669 0.000000 9 C 3.454753 2.504988 2.546204 0.000000 10 H 3.961250 2.546205 2.124477 1.077669 0.000000 11 C 2.666384 1.381654 2.115680 2.833187 3.108820 12 H 2.461818 2.126877 3.067120 3.392370 3.915461 13 H 3.720580 2.145551 2.469375 3.357804 3.428684 14 C 3.788909 2.833186 3.108818 1.381654 2.115680 15 H 3.785918 3.392368 3.915459 2.126877 3.067120 16 H 4.663099 3.357804 3.428682 2.145551 2.469374 11 12 13 14 15 11 C 0.000000 12 H 1.075115 0.000000 13 H 1.074255 1.829422 0.000000 14 C 2.442320 2.822358 2.767414 0.000000 15 H 2.822357 2.788263 3.282176 1.075115 0.000000 16 H 2.767415 3.282179 2.663271 1.074255 1.829422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245260 -1.204408 0.202197 2 1 0 -1.483476 -1.230193 1.251838 3 1 0 -1.449115 -2.128330 -0.309832 4 6 0 1.245256 -1.204411 0.202197 5 1 0 1.449110 -2.128333 -0.309833 6 1 0 1.483471 -1.230197 1.251838 7 6 0 1.252494 -0.003042 -0.463940 8 1 0 1.062238 -0.004718 -1.524681 9 6 0 -1.252494 -0.003039 -0.463940 10 1 0 -1.062239 -0.004716 -1.524681 11 6 0 1.221162 1.206907 0.202401 12 1 0 1.394134 1.229973 1.263259 13 1 0 1.331638 2.136512 -0.324528 14 6 0 -1.221158 1.206910 0.202400 15 1 0 -1.394129 1.229978 1.263259 16 1 0 -1.331633 2.136515 -0.324529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804773 3.4220989 2.2632789 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9222905006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.568973726 A.U. after 13 cycles Convg = 0.1299D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628138 -0.000260176 -0.004875539 2 1 -0.004288576 0.003683058 -0.002310607 3 1 -0.005265945 0.005572174 -0.005726764 4 6 0.002006183 -0.002406174 -0.003797052 5 1 0.003860934 -0.008640956 0.001415557 6 1 0.001572520 -0.005444412 0.002276029 7 6 -0.021002057 0.022766263 0.002259983 8 1 -0.005795672 0.008555429 -0.002199915 9 6 0.006087243 -0.019419591 0.023458986 10 1 0.004527613 -0.007520972 0.005878718 11 6 0.015907590 -0.010873932 -0.001464104 12 1 -0.000124667 -0.001449989 -0.000841859 13 1 0.002541114 -0.000895868 0.001542132 14 6 0.000207194 0.013576111 -0.013750565 15 1 -0.000855033 -0.000312513 -0.001413468 16 1 -0.000006578 0.003071549 -0.000451532 ------------------------------------------------------------------- Cartesian Forces: Max 0.023458986 RMS 0.008203468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013873383 RMS 0.005609719 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.23377 0.00607 0.01449 0.01759 0.01944 Eigenvalues --- 0.02306 0.03568 0.04485 0.05559 0.05718 Eigenvalues --- 0.05766 0.05968 0.06457 0.07317 0.07490 Eigenvalues --- 0.07737 0.07785 0.07874 0.08000 0.08429 Eigenvalues --- 0.08599 0.09664 0.12963 0.15515 0.15523 Eigenvalues --- 0.15725 0.17633 0.31966 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38601 0.39248 0.40632 Eigenvalues --- 0.41696 0.518741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R7 R4 R9 1 0.59375 -0.53495 -0.17124 -0.17124 0.16890 R11 D19 D13 D18 D12 1 0.16890 -0.14495 0.14495 -0.14090 0.14090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00303 -0.00207 -0.00182 -0.23377 2 R2 -0.00411 -0.00587 0.00000 0.00607 3 R3 0.57697 0.59375 -0.02751 0.01449 4 R4 -0.05428 -0.17124 0.00000 0.01759 5 R5 -0.00411 -0.00587 0.00000 0.01944 6 R6 -0.00303 -0.00207 -0.01444 0.02306 7 R7 -0.05428 -0.17124 0.00000 0.03568 8 R8 -0.00002 0.02162 0.00000 0.04485 9 R9 0.05415 0.16890 -0.01295 0.05559 10 R10 -0.00002 0.02161 -0.00751 0.05718 11 R11 0.05415 0.16890 0.00000 0.05766 12 R12 0.00298 -0.00469 0.00000 0.05968 13 R13 0.00406 -0.00500 0.00095 0.06457 14 R14 -0.57694 -0.53495 0.00299 0.07317 15 R15 0.00298 -0.00469 0.00000 0.07490 16 R16 0.00406 -0.00500 0.00000 0.07737 17 A1 0.02309 0.00801 -0.00456 0.07785 18 A2 -0.00263 0.00865 0.00000 0.07874 19 A3 0.01783 0.02541 -0.00086 0.08000 20 A4 -0.03793 -0.02278 -0.00145 0.08429 21 A5 0.03023 0.02616 0.00098 0.08599 22 A6 -0.11026 -0.11043 0.00000 0.09664 23 A7 -0.03793 -0.02278 0.00000 0.12963 24 A8 -0.00263 0.00865 0.00001 0.15515 25 A9 -0.11026 -0.11043 0.00735 0.15523 26 A10 0.02309 0.00801 0.00847 0.15725 27 A11 0.03023 0.02616 0.00000 0.17633 28 A12 0.01783 0.02541 0.00991 0.31966 29 A13 0.00954 0.01690 -0.00295 0.34422 30 A14 -0.00004 -0.04964 0.00000 0.34437 31 A15 -0.00955 0.03101 0.00000 0.34437 32 A16 0.00954 0.01690 -0.00073 0.34438 33 A17 -0.00004 -0.04964 0.00000 0.34441 34 A18 -0.00955 0.03101 0.00000 0.34441 35 A19 -0.01086 -0.02111 0.00015 0.34444 36 A20 -0.02090 -0.01626 -0.00314 0.34463 37 A21 0.11080 0.10457 0.00000 0.34598 38 A22 -0.01769 -0.00535 0.00000 0.38601 39 A23 0.00203 0.02381 0.00699 0.39248 40 A24 0.03768 0.00151 0.00000 0.40632 41 A25 0.11080 0.10457 -0.00603 0.41696 42 A26 -0.01086 -0.02111 -0.03484 0.51874 43 A27 -0.02090 -0.01626 0.000001000.00000 44 A28 0.00203 0.02381 0.000001000.00000 45 A29 0.03768 0.00151 0.000001000.00000 46 A30 -0.01769 -0.00535 0.000001000.00000 47 D1 0.01050 0.00343 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01126 0.00190 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01050 -0.00343 0.000001000.00000 52 D6 0.00076 -0.00153 0.000001000.00000 53 D7 -0.00076 0.00153 0.000001000.00000 54 D8 -0.01126 -0.00190 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00490 -0.00198 0.000001000.00000 57 D11 -0.00342 0.00207 0.000001000.00000 58 D12 0.16931 0.14090 0.000001000.00000 59 D13 0.17079 0.14495 0.000001000.00000 60 D14 0.06009 0.04885 0.000001000.00000 61 D15 0.06157 0.05290 0.000001000.00000 62 D16 -0.06010 -0.04885 0.000001000.00000 63 D17 -0.06157 -0.05290 0.000001000.00000 64 D18 -0.16931 -0.14090 0.000001000.00000 65 D19 -0.17079 -0.14495 0.000001000.00000 66 D20 0.00490 0.00198 0.000001000.00000 67 D21 0.00342 -0.00207 0.000001000.00000 68 D22 0.00447 0.01875 0.000001000.00000 69 D23 -0.17088 -0.13093 0.000001000.00000 70 D24 -0.06060 -0.06649 0.000001000.00000 71 D25 0.00545 0.01293 0.000001000.00000 72 D26 -0.16990 -0.13676 0.000001000.00000 73 D27 -0.05962 -0.07232 0.000001000.00000 74 D28 0.06061 0.06649 0.000001000.00000 75 D29 -0.00447 -0.01875 0.000001000.00000 76 D30 0.17089 0.13093 0.000001000.00000 77 D31 0.05963 0.07232 0.000001000.00000 78 D32 -0.00545 -0.01293 0.000001000.00000 79 D33 0.16990 0.13676 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01150 0.00241 0.000001000.00000 82 D36 0.00270 0.00212 0.000001000.00000 83 D37 -0.01150 -0.00241 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00880 -0.00029 0.000001000.00000 86 D40 -0.00270 -0.00212 0.000001000.00000 87 D41 0.00880 0.00029 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.421992419D-05 Lambda=-2.82151342D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06561131 RMS(Int)= 0.00219083 Iteration 2 RMS(Cart)= 0.00300678 RMS(Int)= 0.00069326 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00069325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R2 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R3 4.70639 0.00087 0.00000 -0.16646 -0.16656 4.53983 R4 2.59594 -0.00592 0.00000 -0.00377 -0.00377 2.59216 R5 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R6 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R7 2.59594 -0.00592 0.00000 -0.00377 -0.00377 2.59216 R8 2.03650 -0.00381 0.00000 -0.00100 -0.00100 2.03550 R9 2.61095 -0.01084 0.00000 -0.00438 -0.00437 2.60657 R10 2.03650 -0.00381 0.00000 -0.00100 -0.00100 2.03550 R11 2.61095 -0.01084 0.00000 -0.00438 -0.00437 2.60657 R12 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R13 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 R14 4.61532 0.00121 0.00000 -0.15746 -0.15737 4.45795 R15 2.03167 -0.00125 0.00000 -0.00132 -0.00132 2.03035 R16 2.03005 -0.00197 0.00000 -0.00295 -0.00295 2.02710 A1 1.98397 0.00368 0.00000 0.02441 0.02150 2.00547 A2 1.79390 -0.01238 0.00000 -0.08438 -0.08468 1.70922 A3 2.08580 -0.00038 0.00000 0.00252 0.00366 2.08946 A4 1.76144 -0.00071 0.00000 -0.03563 -0.03598 1.72546 A5 2.11680 -0.00106 0.00000 -0.00057 -0.00027 2.11654 A6 1.57606 0.00753 0.00000 0.05835 0.05841 1.63447 A7 1.76144 -0.00071 0.00000 -0.03563 -0.03598 1.72546 A8 1.79390 -0.01238 0.00000 -0.08438 -0.08468 1.70922 A9 1.57606 0.00753 0.00000 0.05835 0.05841 1.63447 A10 1.98397 0.00368 0.00000 0.02441 0.02150 2.00547 A11 2.11680 -0.00106 0.00000 -0.00057 -0.00026 2.11654 A12 2.08580 -0.00038 0.00000 0.00252 0.00366 2.08946 A13 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A14 2.13161 0.00732 0.00000 -0.00456 -0.00502 2.12659 A15 2.06242 -0.00429 0.00000 -0.00213 -0.00257 2.05985 A16 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A17 2.13161 0.00732 0.00000 -0.00456 -0.00502 2.12659 A18 2.06242 -0.00429 0.00000 -0.00213 -0.00257 2.05985 A19 2.08406 0.00013 0.00000 0.00022 0.00102 2.08508 A20 2.11638 -0.00087 0.00000 -0.00098 -0.00144 2.11494 A21 1.59348 0.00750 0.00000 0.05633 0.05639 1.64987 A22 2.03632 0.00051 0.00000 -0.00147 -0.00186 2.03446 A23 1.73239 -0.00983 0.00000 -0.05004 -0.05018 1.68220 A24 1.67382 0.00269 0.00000 -0.00114 -0.00131 1.67251 A25 1.59348 0.00750 0.00000 0.05633 0.05639 1.64987 A26 2.08406 0.00013 0.00000 0.00022 0.00102 2.08508 A27 2.11638 -0.00087 0.00000 -0.00098 -0.00144 2.11493 A28 1.73238 -0.00983 0.00000 -0.05004 -0.05018 1.68220 A29 1.67382 0.00269 0.00000 -0.00114 -0.00131 1.67251 A30 2.03632 0.00051 0.00000 -0.00147 -0.00186 2.03446 D1 2.05229 -0.00045 0.00000 -0.01475 -0.01244 2.03985 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.10163 0.00011 0.00000 -0.00639 -0.00482 -2.10645 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05229 0.00045 0.00000 0.01475 0.01244 -2.03985 D6 2.12926 0.00056 0.00000 0.00836 0.00762 2.13688 D7 -2.12926 -0.00056 0.00000 -0.00836 -0.00762 -2.13688 D8 2.10164 -0.00011 0.00000 0.00639 0.00482 2.10646 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.08635 -0.00222 0.00000 -0.01504 -0.01512 -3.10146 D11 0.29024 0.00378 0.00000 0.03991 0.03980 0.33004 D12 -0.43177 0.00406 0.00000 0.05379 0.05392 -0.37785 D13 2.94481 0.01006 0.00000 0.10874 0.10884 3.05365 D14 1.36590 0.00777 0.00000 0.04815 0.04816 1.41406 D15 -1.54070 0.01377 0.00000 0.10310 0.10308 -1.43762 D16 -1.36590 -0.00777 0.00000 -0.04815 -0.04816 -1.41406 D17 1.54070 -0.01377 0.00000 -0.10310 -0.10308 1.43762 D18 0.43177 -0.00406 0.00000 -0.05379 -0.05392 0.37785 D19 -2.94481 -0.01006 0.00000 -0.10874 -0.10884 -3.05365 D20 3.08635 0.00222 0.00000 0.01504 0.01511 3.10146 D21 -0.29024 -0.00378 0.00000 -0.03991 -0.03980 -0.33004 D22 0.21930 0.00687 0.00000 0.07902 0.07912 0.29842 D23 3.02755 0.00619 0.00000 0.07094 0.07094 3.09850 D24 -1.55033 0.01387 0.00000 0.10419 0.10421 -1.44612 D25 3.12633 0.00090 0.00000 0.02388 0.02396 -3.13290 D26 -0.34860 0.00021 0.00000 0.01581 0.01578 -0.33282 D27 1.35670 0.00790 0.00000 0.04905 0.04905 1.40575 D28 1.55033 -0.01387 0.00000 -0.10419 -0.10421 1.44611 D29 -0.21929 -0.00687 0.00000 -0.07902 -0.07912 -0.29842 D30 -3.02755 -0.00619 0.00000 -0.07095 -0.07095 -3.09850 D31 -1.35671 -0.00790 0.00000 -0.04905 -0.04905 -1.40575 D32 -3.12633 -0.00090 0.00000 -0.02388 -0.02396 3.13290 D33 0.34860 -0.00021 0.00000 -0.01581 -0.01578 0.33282 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09593 0.00046 0.00000 0.00554 0.00471 2.10064 D36 -2.12252 -0.00038 0.00000 -0.00653 -0.00698 -2.12950 D37 -2.09593 -0.00046 0.00000 -0.00554 -0.00471 -2.10064 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.06473 -0.00084 0.00000 -0.01207 -0.01169 2.05304 D40 2.12253 0.00038 0.00000 0.00653 0.00698 2.12950 D41 -2.06473 0.00084 0.00000 0.01207 0.01169 -2.05304 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013873 0.000450 NO RMS Force 0.005610 0.000300 NO Maximum Displacement 0.206376 0.001800 NO RMS Displacement 0.065682 0.001200 NO Predicted change in Energy=-1.476778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215515 -0.361604 0.101792 2 1 0 0.043442 -0.141775 1.140049 3 1 0 1.199583 -0.121875 -0.254011 4 6 0 -0.980072 1.500276 -0.833830 5 1 0 -0.160609 1.996343 -1.318447 6 1 0 -1.299802 1.950051 0.088876 7 6 0 -1.846365 0.702936 -1.537664 8 1 0 -1.511664 0.296317 -2.477277 9 6 0 -0.563897 -1.294244 -0.534052 10 1 0 -0.344424 -1.521419 -1.563838 11 6 0 -2.960865 0.142383 -0.949234 12 1 0 -3.319692 0.535165 -0.015780 13 1 0 -3.652325 -0.447431 -1.519036 14 6 0 -1.786843 -1.685915 -0.030489 15 1 0 -2.026778 -1.478284 0.996005 16 1 0 -2.369895 -2.444552 -0.515456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075133 0.000000 3 H 1.073525 1.811204 0.000000 4 C 2.402377 2.764074 2.778211 0.000000 5 H 2.778212 3.264565 2.733129 1.073525 0.000000 6 H 2.764073 2.699074 3.264563 1.075133 1.811204 7 C 2.841199 3.384531 3.406740 1.371713 2.136055 8 H 3.172949 3.961732 3.531098 2.105475 2.461367 9 C 1.371713 2.121240 2.136055 2.841198 3.406740 10 H 2.105475 3.060206 2.461367 3.172948 3.531098 11 C 3.383496 3.670382 4.226404 2.404315 3.378597 12 H 3.649069 3.620063 4.572997 2.659787 3.716421 13 H 4.194596 4.563206 5.024667 3.376982 4.266655 14 C 2.404315 2.665421 3.378597 3.383496 4.226404 15 H 2.659787 2.468363 3.716422 3.649069 4.572998 16 H 3.376982 3.723932 4.266655 4.194596 5.024668 6 7 8 9 10 6 H 0.000000 7 C 2.121240 0.000000 8 H 3.060206 1.077143 0.000000 9 C 3.384530 2.576953 2.684076 0.000000 10 H 3.961731 2.684077 2.345418 1.077143 0.000000 11 C 2.665421 1.379340 2.111585 2.825195 3.160971 12 H 2.468362 2.124845 3.063491 3.348096 3.934240 13 H 3.723932 2.141304 2.460450 3.350473 3.478170 14 C 3.670382 2.825195 3.160970 1.379340 2.111585 15 H 3.620063 3.348096 3.934239 2.124846 3.063491 16 H 4.563206 3.350473 3.478169 2.141303 2.460450 11 12 13 14 15 11 C 0.000000 12 H 1.074417 0.000000 13 H 1.072693 1.826449 0.000000 14 C 2.359045 2.698711 2.688798 0.000000 15 H 2.698710 2.597944 3.167095 1.074417 0.000000 16 H 2.688799 3.167097 2.576876 1.072693 1.826449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201189 -1.200915 0.199444 2 1 0 -1.349538 -1.234915 1.263750 3 1 0 -1.366564 -2.131273 -0.310008 4 6 0 1.201188 -1.200915 0.199443 5 1 0 1.366565 -2.131273 -0.310008 6 1 0 1.349536 -1.234916 1.263749 7 6 0 1.288476 -0.002016 -0.461327 8 1 0 1.172708 -0.003617 -1.532229 9 6 0 -1.288476 -0.002016 -0.461327 10 1 0 -1.172709 -0.003617 -1.532229 11 6 0 1.179523 1.203302 0.200425 12 1 0 1.298973 1.232925 1.267770 13 1 0 1.288438 2.134654 -0.320528 14 6 0 -1.179522 1.203302 0.200425 15 1 0 -1.298972 1.232927 1.267770 16 1 0 -1.288438 2.134654 -0.320529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4941152 3.5235411 2.3112615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2636804265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.583867645 A.U. after 12 cycles Convg = 0.5938D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001054952 0.003649282 -0.005801600 2 1 -0.002013024 0.001857522 -0.001266578 3 1 -0.002508110 0.002581250 -0.003264535 4 6 0.004531602 -0.005050569 -0.001429727 5 1 0.001990975 -0.004425112 0.000256270 6 1 0.000907959 -0.002691323 0.001019268 7 6 -0.013546994 0.016295100 0.003200186 8 1 -0.004467703 0.006413470 -0.001884688 9 6 0.004493136 -0.011798520 0.017317647 10 1 0.003423286 -0.005875108 0.004290506 11 6 0.012384331 -0.012812806 0.000633681 12 1 -0.000769021 -0.000555461 -0.000757865 13 1 0.000549142 0.000365693 0.000199558 14 6 -0.003879695 0.012514993 -0.012093861 15 1 -0.000522747 -0.000938917 -0.000565168 16 1 0.000481815 0.000470506 0.000146906 ------------------------------------------------------------------- Cartesian Forces: Max 0.017317647 RMS 0.006206962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010143006 RMS 0.003810715 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23333 0.00599 0.01387 0.01690 0.01963 Eigenvalues --- 0.02306 0.03711 0.04732 0.05513 0.05782 Eigenvalues --- 0.05889 0.06096 0.06579 0.07158 0.07448 Eigenvalues --- 0.07736 0.07893 0.07897 0.07943 0.08679 Eigenvalues --- 0.08849 0.09238 0.13628 0.15304 0.15342 Eigenvalues --- 0.15689 0.17994 0.31803 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38558 0.39145 0.40597 Eigenvalues --- 0.41690 0.515641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R7 R4 R9 1 0.59504 -0.53980 -0.17092 -0.17092 0.16862 R11 D19 D13 D18 D12 1 0.16862 -0.14387 0.14386 -0.14065 0.14065 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00289 -0.00209 -0.00019 -0.23333 2 R2 -0.00397 -0.00589 0.00000 0.00599 3 R3 0.57829 0.59504 -0.02279 0.01387 4 R4 -0.05387 -0.17092 0.00000 0.01690 5 R5 -0.00397 -0.00589 0.00000 0.01963 6 R6 -0.00289 -0.00209 -0.00959 0.02306 7 R7 -0.05387 -0.17092 0.00000 0.03711 8 R8 0.00009 0.02166 0.00000 0.04732 9 R9 0.05439 0.16862 -0.00371 0.05513 10 R10 0.00009 0.02166 0.00000 0.05782 11 R11 0.05439 0.16862 0.00929 0.05889 12 R12 0.00312 -0.00471 0.00000 0.06096 13 R13 0.00421 -0.00501 0.00086 0.06579 14 R14 -0.57737 -0.53980 -0.00222 0.07158 15 R15 0.00312 -0.00471 0.00000 0.07448 16 R16 0.00421 -0.00501 0.00000 0.07736 17 A1 0.01950 0.00612 0.00081 0.07893 18 A2 -0.00101 0.00751 0.00000 0.07897 19 A3 0.01265 0.02081 -0.00058 0.07943 20 A4 -0.03814 -0.02623 -0.00062 0.08679 21 A5 0.02911 0.02392 0.00042 0.08849 22 A6 -0.11065 -0.10458 0.00000 0.09238 23 A7 -0.03814 -0.02623 0.00000 0.13628 24 A8 -0.00102 0.00751 0.00000 0.15304 25 A9 -0.11065 -0.10458 0.00282 0.15342 26 A10 0.01950 0.00612 -0.00691 0.15689 27 A11 0.02911 0.02392 0.00000 0.17994 28 A12 0.01265 0.02081 0.00758 0.31803 29 A13 0.00925 0.01610 -0.00095 0.34424 30 A14 0.00020 -0.04824 0.00000 0.34437 31 A15 -0.00923 0.02997 0.00000 0.34437 32 A16 0.00925 0.01610 -0.00028 0.34438 33 A17 0.00020 -0.04824 0.00000 0.34441 34 A18 -0.00923 0.02996 0.00000 0.34441 35 A19 -0.00977 -0.02010 -0.00014 0.34444 36 A20 -0.02420 -0.01858 -0.00124 0.34465 37 A21 0.10924 0.10494 0.00000 0.34598 38 A22 -0.01695 -0.00515 0.00000 0.38558 39 A23 0.00276 0.02275 0.00655 0.39145 40 A24 0.03912 0.00236 0.00000 0.40597 41 A25 0.10924 0.10494 -0.00216 0.41690 42 A26 -0.00977 -0.02010 -0.01990 0.51564 43 A27 -0.02420 -0.01858 0.000001000.00000 44 A28 0.00276 0.02275 0.000001000.00000 45 A29 0.03912 0.00236 0.000001000.00000 46 A30 -0.01695 -0.00515 0.000001000.00000 47 D1 0.01104 0.00203 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00935 -0.00154 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01104 -0.00203 0.000001000.00000 52 D6 -0.00169 -0.00357 0.000001000.00000 53 D7 0.00169 0.00357 0.000001000.00000 54 D8 -0.00935 0.00154 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00601 -0.00198 0.000001000.00000 57 D11 -0.00539 0.00123 0.000001000.00000 58 D12 0.16858 0.14065 0.000001000.00000 59 D13 0.16921 0.14386 0.000001000.00000 60 D14 0.05872 0.04774 0.000001000.00000 61 D15 0.05934 0.05096 0.000001000.00000 62 D16 -0.05872 -0.04775 0.000001000.00000 63 D17 -0.05935 -0.05096 0.000001000.00000 64 D18 -0.16858 -0.14065 0.000001000.00000 65 D19 -0.16921 -0.14387 0.000001000.00000 66 D20 0.00601 0.00198 0.000001000.00000 67 D21 0.00538 -0.00123 0.000001000.00000 68 D22 0.00371 0.01941 0.000001000.00000 69 D23 -0.17229 -0.13029 0.000001000.00000 70 D24 -0.06193 -0.06508 0.000001000.00000 71 D25 0.00603 0.01401 0.000001000.00000 72 D26 -0.16998 -0.13569 0.000001000.00000 73 D27 -0.05961 -0.07049 0.000001000.00000 74 D28 0.06193 0.06509 0.000001000.00000 75 D29 -0.00371 -0.01941 0.000001000.00000 76 D30 0.17229 0.13029 0.000001000.00000 77 D31 0.05962 0.07049 0.000001000.00000 78 D32 -0.00602 -0.01401 0.000001000.00000 79 D33 0.16998 0.13570 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00971 0.00158 0.000001000.00000 82 D36 -0.00009 0.00071 0.000001000.00000 83 D37 -0.00971 -0.00158 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00980 -0.00088 0.000001000.00000 86 D40 0.00009 -0.00071 0.000001000.00000 87 D41 0.00980 0.00088 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.501699422D-07 Lambda=-2.01114659D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06183034 RMS(Int)= 0.00195182 Iteration 2 RMS(Cart)= 0.00281258 RMS(Int)= 0.00046522 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00046521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R2 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R3 4.53983 -0.00118 0.00000 -0.17755 -0.17758 4.36225 R4 2.59216 -0.00253 0.00000 0.00122 0.00121 2.59337 R5 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R6 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03030 R7 2.59216 -0.00253 0.00000 0.00122 0.00121 2.59337 R8 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R9 2.60657 -0.00467 0.00000 0.00125 0.00126 2.60783 R10 2.03550 -0.00217 0.00000 0.00044 0.00044 2.03594 R11 2.60657 -0.00467 0.00000 0.00125 0.00126 2.60783 R12 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R13 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R14 4.45795 -0.00199 0.00000 -0.16959 -0.16956 4.28839 R15 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R16 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 A1 2.00547 0.00171 0.00000 0.01134 0.01015 2.01563 A2 1.70922 -0.00846 0.00000 -0.07364 -0.07357 1.63565 A3 2.08946 0.00000 0.00000 0.00132 0.00247 2.09193 A4 1.72546 0.00080 0.00000 -0.01089 -0.01086 1.71460 A5 2.11654 -0.00083 0.00000 -0.00298 -0.00312 2.11342 A6 1.63447 0.00504 0.00000 0.05647 0.05602 1.69050 A7 1.72546 0.00080 0.00000 -0.01089 -0.01086 1.71460 A8 1.70922 -0.00846 0.00000 -0.07364 -0.07357 1.63564 A9 1.63447 0.00504 0.00000 0.05647 0.05602 1.69050 A10 2.00547 0.00171 0.00000 0.01134 0.01015 2.01563 A11 2.11654 -0.00083 0.00000 -0.00298 -0.00312 2.11342 A12 2.08946 0.00000 0.00000 0.00132 0.00247 2.09193 A13 2.06097 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A14 2.12659 0.00478 0.00000 -0.00278 -0.00316 2.12343 A15 2.05985 -0.00303 0.00000 -0.00453 -0.00472 2.05512 A16 2.06097 -0.00261 0.00000 -0.00304 -0.00327 2.05771 A17 2.12659 0.00478 0.00000 -0.00278 -0.00316 2.12343 A18 2.05985 -0.00303 0.00000 -0.00453 -0.00472 2.05512 A19 2.08508 0.00025 0.00000 -0.00043 0.00023 2.08531 A20 2.11494 -0.00089 0.00000 -0.00375 -0.00488 2.11006 A21 1.64987 0.00526 0.00000 0.05468 0.05424 1.70410 A22 2.03446 0.00006 0.00000 -0.00524 -0.00521 2.02925 A23 1.68220 -0.00684 0.00000 -0.04610 -0.04600 1.63620 A24 1.67251 0.00307 0.00000 0.01765 0.01773 1.69024 A25 1.64987 0.00526 0.00000 0.05468 0.05424 1.70410 A26 2.08508 0.00025 0.00000 -0.00043 0.00023 2.08532 A27 2.11493 -0.00089 0.00000 -0.00375 -0.00488 2.11006 A28 1.68220 -0.00684 0.00000 -0.04610 -0.04600 1.63620 A29 1.67251 0.00307 0.00000 0.01765 0.01773 1.69024 A30 2.03446 0.00006 0.00000 -0.00524 -0.00521 2.02925 D1 2.03985 -0.00011 0.00000 -0.00884 -0.00776 2.03209 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.10645 0.00032 0.00000 -0.00109 0.00010 -2.10635 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03985 0.00011 0.00000 0.00884 0.00776 -2.03209 D6 2.13688 0.00042 0.00000 0.00776 0.00786 2.14474 D7 -2.13688 -0.00042 0.00000 -0.00776 -0.00786 -2.14474 D8 2.10646 -0.00032 0.00000 0.00109 -0.00010 2.10635 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.10146 -0.00066 0.00000 0.00667 0.00658 -3.09489 D11 0.33004 0.00329 0.00000 0.04834 0.04836 0.37839 D12 -0.37785 0.00220 0.00000 0.03622 0.03627 -0.34158 D13 3.05365 0.00615 0.00000 0.07790 0.07805 3.13170 D14 1.41406 0.00619 0.00000 0.05865 0.05863 1.47269 D15 -1.43762 0.01014 0.00000 0.10033 0.10041 -1.33722 D16 -1.41406 -0.00619 0.00000 -0.05865 -0.05863 -1.47269 D17 1.43762 -0.01014 0.00000 -0.10033 -0.10041 1.33722 D18 0.37785 -0.00220 0.00000 -0.03622 -0.03627 0.34158 D19 -3.05365 -0.00615 0.00000 -0.07790 -0.07805 -3.13170 D20 3.10146 0.00066 0.00000 -0.00667 -0.00658 3.09489 D21 -0.33004 -0.00329 0.00000 -0.04834 -0.04836 -0.37839 D22 0.29842 0.00526 0.00000 0.07986 0.07991 0.37833 D23 3.09850 0.00332 0.00000 0.04691 0.04709 -3.13759 D24 -1.44612 0.01008 0.00000 0.10140 0.10150 -1.34461 D25 -3.13290 0.00138 0.00000 0.03844 0.03842 -3.09448 D26 -0.33282 -0.00056 0.00000 0.00549 0.00561 -0.32722 D27 1.40575 0.00620 0.00000 0.05998 0.06001 1.46576 D28 1.44611 -0.01008 0.00000 -0.10140 -0.10150 1.34461 D29 -0.29842 -0.00526 0.00000 -0.07986 -0.07991 -0.37833 D30 -3.09850 -0.00332 0.00000 -0.04691 -0.04709 3.13759 D31 -1.40575 -0.00620 0.00000 -0.05998 -0.06001 -1.46576 D32 3.13290 -0.00138 0.00000 -0.03844 -0.03842 3.09448 D33 0.33282 0.00056 0.00000 -0.00550 -0.00561 0.32722 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.10064 0.00010 0.00000 0.00194 0.00112 2.10176 D36 -2.12950 -0.00047 0.00000 -0.00825 -0.00925 -2.13875 D37 -2.10064 -0.00010 0.00000 -0.00194 -0.00112 -2.10176 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.05304 -0.00057 0.00000 -0.01019 -0.01038 2.04267 D40 2.12950 0.00047 0.00000 0.00825 0.00925 2.13876 D41 -2.05304 0.00057 0.00000 0.01019 0.01038 -2.04267 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010143 0.000450 NO RMS Force 0.003811 0.000300 NO Maximum Displacement 0.195152 0.001800 NO RMS Displacement 0.061752 0.001200 NO Predicted change in Energy=-1.026053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192819 -0.326503 0.080001 2 1 0 -0.012668 -0.038505 1.094471 3 1 0 1.171827 -0.077715 -0.281203 4 6 0 -0.956001 1.462549 -0.819022 5 1 0 -0.130010 1.949628 -1.299972 6 1 0 -1.230788 1.858466 0.141216 7 6 0 -1.863692 0.728532 -1.540600 8 1 0 -1.570049 0.384002 -2.518253 9 6 0 -0.551758 -1.314535 -0.513929 10 1 0 -0.290364 -1.608845 -1.516819 11 6 0 -2.936916 0.106671 -0.935711 12 1 0 -3.280804 0.456586 0.019807 13 1 0 -3.636868 -0.467026 -1.511045 14 6 0 -1.807548 -1.652088 -0.051910 15 1 0 -2.081565 -1.410984 0.958287 16 1 0 -2.380308 -2.423860 -0.527709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074391 0.000000 3 H 1.072763 1.815776 0.000000 4 C 2.308405 2.608543 2.681290 0.000000 5 H 2.681290 3.114450 2.615873 1.072763 0.000000 6 H 2.608542 2.447654 3.114449 1.074391 1.815776 7 C 2.822886 3.310322 3.383858 1.372355 2.134158 8 H 3.219231 3.956731 3.568678 2.104211 2.451349 9 C 1.372355 2.122692 2.134159 2.822886 3.383858 10 H 2.104211 3.059725 2.451349 3.219231 3.568679 11 C 3.318818 3.562856 4.164631 2.403341 3.377559 12 H 3.561307 3.475734 4.494664 2.668390 3.728069 13 H 4.149420 4.484102 4.978718 3.374790 4.264133 14 C 2.403341 2.671972 3.377559 3.318818 4.164631 15 H 2.668391 2.486479 3.728069 3.561308 4.494665 16 H 3.374790 3.731904 4.264133 4.149420 4.978718 6 7 8 9 10 6 H 0.000000 7 C 2.122692 0.000000 8 H 3.059725 1.077373 0.000000 9 C 3.310322 2.636161 2.817669 0.000000 10 H 3.956731 2.817669 2.571362 1.077373 0.000000 11 C 2.671972 1.380005 2.109426 2.808327 3.207011 12 H 2.486479 2.125331 3.061650 3.296882 3.945878 13 H 3.731904 2.138782 2.451623 3.351181 3.535941 14 C 3.562856 2.808327 3.207010 1.380005 2.109426 15 H 3.475735 3.296883 3.945878 2.125331 3.061650 16 H 4.484103 3.351181 3.535940 2.138782 2.451623 11 12 13 14 15 11 C 0.000000 12 H 1.074111 0.000000 13 H 1.072414 1.823006 0.000000 14 C 2.269318 2.573350 2.622949 0.000000 15 H 2.573350 2.409717 3.067186 1.074111 0.000000 16 H 2.622949 3.067187 2.524895 1.072414 1.823006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154202 -1.200607 0.195114 2 1 0 -1.223827 -1.243980 1.266369 3 1 0 -1.307935 -2.131429 -0.315530 4 6 0 1.154203 -1.200607 0.195114 5 1 0 1.307937 -2.131428 -0.315530 6 1 0 1.223827 -1.243979 1.266369 7 6 0 1.318081 -0.001677 -0.452242 8 1 0 1.285681 -0.001688 -1.529128 9 6 0 -1.318081 -0.001678 -0.452242 10 1 0 -1.285681 -0.001689 -1.529128 11 6 0 1.134659 1.202654 0.196105 12 1 0 1.204858 1.242427 1.267181 13 1 0 1.262446 2.132456 -0.322750 14 6 0 -1.134660 1.202654 0.196105 15 1 0 -1.204859 1.242427 1.267181 16 1 0 -1.262448 2.132455 -0.322751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045412 3.6401046 2.3575464 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6234488686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593933307 A.U. after 12 cycles Convg = 0.5680D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002199284 0.003465729 -0.006145159 2 1 -0.000226386 -0.000138965 -0.000304179 3 1 -0.000805293 0.000608797 -0.001365795 4 6 0.003945700 -0.006103803 -0.001336296 5 1 0.000592702 -0.001568275 -0.000271787 6 1 -0.000103556 -0.000330259 -0.000208057 7 6 -0.008212071 0.012337254 0.003191430 8 1 -0.003435452 0.005146633 -0.001018150 9 6 0.004135673 -0.006891746 0.012854272 10 1 0.002631074 -0.004300718 0.003729285 11 6 0.009813943 -0.012526589 0.001620142 12 1 -0.001343098 0.000667808 -0.001079876 13 1 -0.000499905 0.001196352 -0.000304007 14 6 -0.005338434 0.011070114 -0.010237505 15 1 0.000255981 -0.001822381 0.000171485 16 1 0.000788407 -0.000809951 0.000704197 ------------------------------------------------------------------- Cartesian Forces: Max 0.012854272 RMS 0.004949157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007121461 RMS 0.002557783 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23291 0.00594 0.01528 0.01604 0.01977 Eigenvalues --- 0.02300 0.03835 0.04981 0.05382 0.05814 Eigenvalues --- 0.06170 0.06216 0.06547 0.06887 0.07114 Eigenvalues --- 0.07923 0.07997 0.08015 0.08059 0.08861 Eigenvalues --- 0.08961 0.09104 0.14360 0.15132 0.15165 Eigenvalues --- 0.15787 0.18398 0.31641 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38501 0.39049 0.40579 Eigenvalues --- 0.41659 0.514081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R7 R4 R9 1 0.58915 -0.55168 -0.17028 -0.17028 0.16832 R11 D19 D13 D18 D12 1 0.16832 -0.14527 0.14527 -0.14126 0.14126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00280 -0.00214 0.00237 -0.23291 2 R2 -0.00387 -0.00595 0.00000 0.00594 3 R3 0.58098 0.58915 -0.01610 0.01528 4 R4 -0.05349 -0.17028 0.00000 0.01604 5 R5 -0.00387 -0.00595 0.00000 0.01977 6 R6 -0.00280 -0.00214 -0.00609 0.02300 7 R7 -0.05349 -0.17028 0.00000 0.03835 8 R8 0.00016 0.02178 0.00000 0.04981 9 R9 0.05439 0.16832 -0.00118 0.05382 10 R10 0.00016 0.02178 0.00000 0.05814 11 R11 0.05439 0.16832 0.00000 0.06170 12 R12 0.00322 -0.00473 -0.00518 0.06216 13 R13 0.00432 -0.00504 -0.00042 0.06547 14 R14 -0.57734 -0.55168 -0.00139 0.06887 15 R15 0.00322 -0.00473 0.00000 0.07114 16 R16 0.00432 -0.00504 0.00000 0.07923 17 A1 0.01720 0.00542 -0.00024 0.07997 18 A2 0.00083 0.00408 0.00000 0.08015 19 A3 0.00905 0.01813 -0.00016 0.08059 20 A4 -0.03873 -0.03028 0.00000 0.08861 21 A5 0.03071 0.02379 0.00033 0.08961 22 A6 -0.11126 -0.09737 -0.00014 0.09104 23 A7 -0.03873 -0.03028 0.00000 0.14360 24 A8 0.00083 0.00408 0.00000 0.15132 25 A9 -0.11126 -0.09737 0.00118 0.15165 26 A10 0.01720 0.00542 -0.00550 0.15787 27 A11 0.03071 0.02379 0.00000 0.18398 28 A12 0.00905 0.01813 0.00497 0.31641 29 A13 0.00875 0.01483 -0.00031 0.34425 30 A14 0.00035 -0.04672 0.00000 0.34437 31 A15 -0.00859 0.02899 0.00000 0.34437 32 A16 0.00875 0.01483 -0.00012 0.34438 33 A17 0.00035 -0.04672 0.00000 0.34441 34 A18 -0.00859 0.02899 0.00000 0.34441 35 A19 -0.00963 -0.01990 -0.00021 0.34444 36 A20 -0.02939 -0.02258 -0.00036 0.34466 37 A21 0.10797 0.10717 0.00000 0.34598 38 A22 -0.01701 -0.00602 0.00000 0.38501 39 A23 0.00323 0.02008 0.00483 0.39049 40 A24 0.04059 0.00407 0.00000 0.40579 41 A25 0.10797 0.10717 0.00024 0.41659 42 A26 -0.00963 -0.01990 -0.01278 0.51408 43 A27 -0.02939 -0.02258 0.000001000.00000 44 A28 0.00323 0.02008 0.000001000.00000 45 A29 0.04059 0.00407 0.000001000.00000 46 A30 -0.01701 -0.00602 0.000001000.00000 47 D1 0.01212 0.00195 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00698 -0.00488 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01212 -0.00195 0.000001000.00000 52 D6 -0.00514 -0.00684 0.000001000.00000 53 D7 0.00514 0.00684 0.000001000.00000 54 D8 -0.00698 0.00488 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00692 -0.00164 0.000001000.00000 57 D11 -0.00712 0.00237 0.000001000.00000 58 D12 0.16723 0.14126 0.000001000.00000 59 D13 0.16704 0.14527 0.000001000.00000 60 D14 0.05674 0.04806 0.000001000.00000 61 D15 0.05655 0.05206 0.000001000.00000 62 D16 -0.05674 -0.04806 0.000001000.00000 63 D17 -0.05655 -0.05206 0.000001000.00000 64 D18 -0.16724 -0.14126 0.000001000.00000 65 D19 -0.16704 -0.14527 0.000001000.00000 66 D20 0.00692 0.00163 0.000001000.00000 67 D21 0.00711 -0.00237 0.000001000.00000 68 D22 0.00300 0.02304 0.000001000.00000 69 D23 -0.17268 -0.12723 0.000001000.00000 70 D24 -0.06260 -0.05952 0.000001000.00000 71 D25 0.00634 0.01650 0.000001000.00000 72 D26 -0.16934 -0.13377 0.000001000.00000 73 D27 -0.05927 -0.06606 0.000001000.00000 74 D28 0.06261 0.05952 0.000001000.00000 75 D29 -0.00300 -0.02304 0.000001000.00000 76 D30 0.17268 0.12723 0.000001000.00000 77 D31 0.05927 0.06606 0.000001000.00000 78 D32 -0.00634 -0.01650 0.000001000.00000 79 D33 0.16935 0.13377 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00750 0.00016 0.000001000.00000 82 D36 -0.00378 -0.00203 0.000001000.00000 83 D37 -0.00750 -0.00016 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01127 -0.00219 0.000001000.00000 86 D40 0.00378 0.00203 0.000001000.00000 87 D41 0.01127 0.00219 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=2.405214483D-05 Lambda=-1.17171702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.05810821 RMS(Int)= 0.00208337 Iteration 2 RMS(Cart)= 0.00298159 RMS(Int)= 0.00051863 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00051861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03030 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R2 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R3 4.36225 0.00060 0.00000 -0.18981 -0.18982 4.17244 R4 2.59337 -0.00223 0.00000 0.00365 0.00365 2.59702 R5 2.02723 -0.00013 0.00000 -0.00019 -0.00019 2.02704 R6 2.03030 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R7 2.59337 -0.00223 0.00000 0.00365 0.00365 2.59702 R8 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R9 2.60783 -0.00157 0.00000 0.00194 0.00194 2.60977 R10 2.03594 -0.00166 0.00000 0.00011 0.00011 2.03605 R11 2.60783 -0.00157 0.00000 0.00194 0.00194 2.60977 R12 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R13 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R14 4.28839 -0.00213 0.00000 -0.16755 -0.16754 4.12085 R15 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R16 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 A1 2.01563 0.00071 0.00000 0.00226 0.00212 2.01775 A2 1.63565 -0.00481 0.00000 -0.05619 -0.05585 1.57979 A3 2.09193 -0.00013 0.00000 -0.00434 -0.00338 2.08855 A4 1.71460 0.00167 0.00000 0.01106 0.01106 1.72566 A5 2.11342 -0.00065 0.00000 -0.00492 -0.00590 2.10752 A6 1.69050 0.00313 0.00000 0.06024 0.05964 1.75013 A7 1.71460 0.00167 0.00000 0.01106 0.01106 1.72566 A8 1.63564 -0.00481 0.00000 -0.05619 -0.05585 1.57979 A9 1.69050 0.00313 0.00000 0.06024 0.05964 1.75013 A10 2.01563 0.00071 0.00000 0.00226 0.00212 2.01775 A11 2.11342 -0.00065 0.00000 -0.00492 -0.00590 2.10752 A12 2.09193 -0.00013 0.00000 -0.00434 -0.00338 2.08855 A13 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A14 2.12343 0.00254 0.00000 -0.00877 -0.00918 2.11425 A15 2.05512 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A16 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A17 2.12343 0.00254 0.00000 -0.00877 -0.00918 2.11425 A18 2.05512 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A19 2.08531 -0.00001 0.00000 -0.00436 -0.00420 2.08112 A20 2.11006 -0.00088 0.00000 -0.00675 -0.00869 2.10137 A21 1.70410 0.00362 0.00000 0.05578 0.05520 1.75930 A22 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 A23 1.63620 -0.00392 0.00000 -0.03253 -0.03222 1.60398 A24 1.69024 0.00284 0.00000 0.03147 0.03153 1.72177 A25 1.70410 0.00362 0.00000 0.05578 0.05520 1.75930 A26 2.08532 -0.00001 0.00000 -0.00436 -0.00420 2.08112 A27 2.11006 -0.00088 0.00000 -0.00675 -0.00869 2.10137 A28 1.63620 -0.00392 0.00000 -0.03253 -0.03222 1.60398 A29 1.69024 0.00284 0.00000 0.03147 0.03153 1.72177 A30 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 D1 2.03209 0.00003 0.00000 -0.00700 -0.00695 2.02515 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.10635 0.00053 0.00000 0.00559 0.00658 -2.09977 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03209 -0.00003 0.00000 0.00700 0.00695 -2.02515 D6 2.14474 0.00050 0.00000 0.01259 0.01353 2.15827 D7 -2.14474 -0.00050 0.00000 -0.01259 -0.01353 -2.15827 D8 2.10635 -0.00053 0.00000 -0.00559 -0.00658 2.09977 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.09489 0.00082 0.00000 0.03580 0.03568 -3.05920 D11 0.37839 0.00333 0.00000 0.07410 0.07408 0.45247 D12 -0.34158 0.00075 0.00000 0.01534 0.01544 -0.32614 D13 3.13170 0.00326 0.00000 0.05364 0.05383 -3.09766 D14 1.47269 0.00462 0.00000 0.06649 0.06647 1.53916 D15 -1.33722 0.00712 0.00000 0.10479 0.10487 -1.23235 D16 -1.47269 -0.00462 0.00000 -0.06649 -0.06647 -1.53916 D17 1.33722 -0.00712 0.00000 -0.10479 -0.10487 1.23235 D18 0.34158 -0.00075 0.00000 -0.01534 -0.01544 0.32615 D19 -3.13170 -0.00326 0.00000 -0.05364 -0.05383 3.09766 D20 3.09489 -0.00082 0.00000 -0.03580 -0.03569 3.05920 D21 -0.37839 -0.00333 0.00000 -0.07410 -0.07408 -0.45247 D22 0.37833 0.00444 0.00000 0.10134 0.10125 0.47957 D23 -3.13759 0.00140 0.00000 0.03559 0.03593 -3.10167 D24 -1.34461 0.00689 0.00000 0.10732 0.10738 -1.23723 D25 -3.09448 0.00196 0.00000 0.06339 0.06323 -3.03125 D26 -0.32722 -0.00108 0.00000 -0.00235 -0.00209 -0.32931 D27 1.46576 0.00441 0.00000 0.06938 0.06937 1.53513 D28 1.34461 -0.00689 0.00000 -0.10732 -0.10738 1.23723 D29 -0.37833 -0.00444 0.00000 -0.10134 -0.10125 -0.47957 D30 3.13759 -0.00140 0.00000 -0.03559 -0.03593 3.10167 D31 -1.46576 -0.00441 0.00000 -0.06938 -0.06937 -1.53513 D32 3.09448 -0.00196 0.00000 -0.06339 -0.06323 3.03125 D33 0.32722 0.00108 0.00000 0.00235 0.00209 0.32930 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.10176 -0.00021 0.00000 -0.00214 -0.00289 2.09887 D36 -2.13875 -0.00059 0.00000 -0.01315 -0.01453 -2.15328 D37 -2.10176 0.00021 0.00000 0.00214 0.00289 -2.09887 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.04267 -0.00038 0.00000 -0.01101 -0.01164 2.03103 D40 2.13876 0.00059 0.00000 0.01315 0.01453 2.15328 D41 -2.04267 0.00038 0.00000 0.01101 0.01163 -2.03103 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007121 0.000450 NO RMS Force 0.002558 0.000300 NO Maximum Displacement 0.187840 0.001800 NO RMS Displacement 0.057931 0.001200 NO Predicted change in Energy=-6.586493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168363 -0.290010 0.054916 2 1 0 -0.062366 0.048193 1.047574 3 1 0 1.151883 -0.050145 -0.299715 4 6 0 -0.930468 1.421194 -0.804988 5 1 0 -0.111631 1.917518 -1.288494 6 1 0 -1.170810 1.774367 0.180147 7 6 0 -1.882441 0.756656 -1.540380 8 1 0 -1.636389 0.483403 -2.553124 9 6 0 -0.539610 -1.334527 -0.489531 10 1 0 -0.233647 -1.701079 -1.455391 11 6 0 -2.911251 0.071742 -0.924191 12 1 0 -3.246420 0.389685 0.045332 13 1 0 -3.627006 -0.473306 -1.508459 14 6 0 -1.826006 -1.618305 -0.074919 15 1 0 -2.125714 -1.355585 0.922354 16 1 0 -2.381178 -2.413427 -0.533522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073772 0.000000 3 H 1.072665 1.816386 0.000000 4 C 2.207959 2.463883 2.599293 0.000000 5 H 2.599293 2.992326 2.538867 1.072665 0.000000 6 H 2.463883 2.227275 2.992326 1.073772 1.816386 7 C 2.801121 3.242237 3.375988 1.374286 2.132326 8 H 3.264532 3.953730 3.624498 2.105648 2.445580 9 C 1.374286 2.121878 2.132326 2.801121 3.375989 10 H 2.105648 3.058451 2.445580 3.264532 3.624498 11 C 3.251698 3.464760 4.112649 2.399736 3.373052 12 H 3.481784 3.355489 4.433686 2.674077 3.733666 13 H 4.108840 4.417231 4.947516 3.369766 4.257028 14 C 2.399736 2.673505 3.373052 3.251698 4.112650 15 H 2.674077 2.498735 3.733667 3.481784 4.433687 16 H 3.369766 3.733139 4.257028 4.108840 4.947516 6 7 8 9 10 6 H 0.000000 7 C 2.121878 0.000000 8 H 3.058451 1.077432 0.000000 9 C 3.242237 2.698245 2.960778 0.000000 10 H 3.953731 2.960779 2.818629 1.077432 0.000000 11 C 2.673505 1.381032 2.109067 2.791273 3.254940 12 H 2.498735 2.123579 3.058260 3.253583 3.962356 13 H 3.733139 2.134792 2.443189 3.363322 3.609035 14 C 3.464760 2.791273 3.254939 1.381032 2.109067 15 H 3.355490 3.253583 3.962355 2.123579 3.058260 16 H 4.417231 3.363322 3.609034 2.134792 2.443189 11 12 13 14 15 11 C 0.000000 12 H 1.073964 0.000000 13 H 1.072731 1.817654 0.000000 14 C 2.180660 2.462531 2.570927 0.000000 15 H 2.462531 2.251914 2.990175 1.073964 0.000000 16 H 2.570927 2.990176 2.503330 1.072731 1.817654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103979 -1.199109 0.188994 2 1 0 -1.113637 -1.248410 1.261591 3 1 0 -1.269432 -2.129052 -0.319376 4 6 0 1.103980 -1.199108 0.188994 5 1 0 1.269435 -2.129051 -0.319376 6 1 0 1.113638 -1.248408 1.261590 7 6 0 1.349122 -0.001580 -0.439096 8 1 0 1.409314 -0.000166 -1.514844 9 6 0 -1.349122 -0.001582 -0.439096 10 1 0 -1.409315 -0.000167 -1.514844 11 6 0 1.090329 1.200589 0.189445 12 1 0 1.125956 1.250296 1.261666 13 1 0 1.251664 2.127936 -0.325095 14 6 0 -1.090331 1.200588 0.189444 15 1 0 -1.125958 1.250295 1.261666 16 1 0 -1.251666 2.127935 -0.325096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342142 3.7510462 2.3998394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0351963568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600099738 A.U. after 12 cycles Convg = 0.7598D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000701905 0.001299649 -0.004622372 2 1 0.001513618 -0.002153894 0.000823010 3 1 0.000287108 -0.000382085 -0.000004368 4 6 0.002440164 -0.003593450 -0.002163504 5 1 -0.000148148 0.000295739 -0.000344990 6 1 -0.001216704 0.002098019 -0.001313636 7 6 -0.003349324 0.007575068 0.002670058 8 1 -0.002281462 0.003780260 -0.000141773 9 6 0.003118188 -0.002496711 0.007731262 10 1 0.001819705 -0.002606439 0.003067647 11 6 0.005125742 -0.009688583 0.001248364 12 1 -0.001743626 0.001626803 -0.001327677 13 1 -0.000952139 0.001216140 -0.000290173 14 6 -0.005370989 0.006657916 -0.006965969 15 1 0.000889663 -0.002473976 0.000733028 16 1 0.000570107 -0.001154457 0.000901093 ------------------------------------------------------------------- Cartesian Forces: Max 0.009688583 RMS 0.003280294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004513951 RMS 0.001554251 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23209 0.00590 0.01501 0.01633 0.01994 Eigenvalues --- 0.02365 0.03969 0.05144 0.05177 0.06020 Eigenvalues --- 0.06263 0.06388 0.06510 0.06745 0.06827 Eigenvalues --- 0.07976 0.08118 0.08173 0.08205 0.08645 Eigenvalues --- 0.09327 0.09488 0.14952 0.14969 0.15190 Eigenvalues --- 0.15920 0.18810 0.31457 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34467 0.34598 0.38466 0.38979 0.40582 Eigenvalues --- 0.41614 0.511861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R7 R4 R9 1 0.57858 -0.56751 -0.16942 -0.16942 0.16767 R11 D19 D13 D18 D12 1 0.16767 -0.14659 0.14659 -0.14116 0.14116 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00282 -0.00218 0.00420 -0.23209 2 R2 -0.00389 -0.00601 0.00000 0.00590 3 R3 0.58309 0.57858 0.00000 0.01501 4 R4 -0.05328 -0.16942 -0.00792 0.01633 5 R5 -0.00389 -0.00601 0.00000 0.01994 6 R6 -0.00282 -0.00218 -0.00343 0.02365 7 R7 -0.05328 -0.16942 0.00000 0.03969 8 R8 0.00014 0.02200 0.00000 0.05144 9 R9 0.05404 0.16767 0.00009 0.05177 10 R10 0.00014 0.02200 0.00000 0.06020 11 R11 0.05404 0.16767 0.00000 0.06263 12 R12 0.00319 -0.00473 0.00026 0.06388 13 R13 0.00429 -0.00505 0.00056 0.06510 14 R14 -0.57809 -0.56751 0.00000 0.06745 15 R15 0.00319 -0.00473 0.00083 0.06827 16 R16 0.00429 -0.00505 0.00000 0.07976 17 A1 0.01675 0.00602 0.00036 0.08118 18 A2 0.00113 -0.00053 0.00000 0.08173 19 A3 0.00810 0.01765 0.00043 0.08205 20 A4 -0.03969 -0.03316 0.00000 0.08645 21 A5 0.03552 0.02591 0.00115 0.09327 22 A6 -0.11130 -0.08933 0.00099 0.09488 23 A7 -0.03969 -0.03316 0.00000 0.14952 24 A8 0.00112 -0.00053 0.00025 0.14969 25 A9 -0.11130 -0.08933 0.00000 0.15190 26 A10 0.01675 0.00602 -0.00279 0.15920 27 A11 0.03552 0.02591 0.00000 0.18810 28 A12 0.00810 0.01765 0.00437 0.31457 29 A13 0.00802 0.01349 -0.00007 0.34425 30 A14 0.00032 -0.04549 0.00000 0.34437 31 A15 -0.00778 0.02811 0.00000 0.34437 32 A16 0.00802 0.01349 -0.00010 0.34438 33 A17 0.00032 -0.04549 0.00000 0.34441 34 A18 -0.00778 0.02811 0.00000 0.34441 35 A19 -0.01122 -0.02141 -0.00035 0.34445 36 A20 -0.03645 -0.02860 0.00019 0.34467 37 A21 0.10787 0.11044 0.00000 0.34598 38 A22 -0.01831 -0.00839 0.00000 0.38466 39 A23 0.00304 0.01731 0.00535 0.38979 40 A24 0.04149 0.00697 0.00000 0.40582 41 A25 0.10787 0.11044 0.00247 0.41614 42 A26 -0.01122 -0.02141 -0.00741 0.51186 43 A27 -0.03645 -0.02860 0.000001000.00000 44 A28 0.00304 0.01731 0.000001000.00000 45 A29 0.04149 0.00697 0.000001000.00000 46 A30 -0.01831 -0.00839 0.000001000.00000 47 D1 0.01379 0.00316 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00443 -0.00754 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01379 -0.00316 0.000001000.00000 52 D6 -0.00936 -0.01070 0.000001000.00000 53 D7 0.00936 0.01070 0.000001000.00000 54 D8 -0.00443 0.00754 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00754 0.00048 0.000001000.00000 57 D11 -0.00767 0.00590 0.000001000.00000 58 D12 0.16590 0.14116 0.000001000.00000 59 D13 0.16577 0.14659 0.000001000.00000 60 D14 0.05525 0.04980 0.000001000.00000 61 D15 0.05513 0.05522 0.000001000.00000 62 D16 -0.05526 -0.04980 0.000001000.00000 63 D17 -0.05513 -0.05523 0.000001000.00000 64 D18 -0.16590 -0.14116 0.000001000.00000 65 D19 -0.16578 -0.14659 0.000001000.00000 66 D20 0.00754 -0.00048 0.000001000.00000 67 D21 0.00766 -0.00591 0.000001000.00000 68 D22 0.00294 0.02865 0.000001000.00000 69 D23 -0.17081 -0.12323 0.000001000.00000 70 D24 -0.06162 -0.05144 0.000001000.00000 71 D25 0.00628 0.02031 0.000001000.00000 72 D26 -0.16747 -0.13158 0.000001000.00000 73 D27 -0.05828 -0.05979 0.000001000.00000 74 D28 0.06162 0.05144 0.000001000.00000 75 D29 -0.00293 -0.02865 0.000001000.00000 76 D30 0.17081 0.12323 0.000001000.00000 77 D31 0.05828 0.05979 0.000001000.00000 78 D32 -0.00628 -0.02031 0.000001000.00000 79 D33 0.16747 0.13158 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00533 -0.00134 0.000001000.00000 82 D36 -0.00807 -0.00587 0.000001000.00000 83 D37 -0.00533 0.00134 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01341 -0.00453 0.000001000.00000 86 D40 0.00807 0.00587 0.000001000.00000 87 D41 0.01341 0.00453 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=7.583737117D-05 Lambda=-3.87922152D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03800267 RMS(Int)= 0.00140358 Iteration 2 RMS(Cart)= 0.00187516 RMS(Int)= 0.00052611 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00052610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R2 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R3 4.17244 0.00451 0.00000 -0.15003 -0.15007 4.02237 R4 2.59702 -0.00108 0.00000 0.01135 0.01135 2.60837 R5 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R6 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R7 2.59702 -0.00108 0.00000 0.01135 0.01135 2.60837 R8 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R9 2.60977 0.00137 0.00000 0.00507 0.00508 2.61485 R10 2.03605 -0.00135 0.00000 -0.00013 -0.00013 2.03592 R11 2.60977 0.00137 0.00000 0.00507 0.00508 2.61485 R12 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R13 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 R14 4.12085 -0.00024 0.00000 -0.11278 -0.11274 4.00811 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 A1 2.01775 0.00004 0.00000 -0.00956 -0.01026 2.00749 A2 1.57979 -0.00071 0.00000 -0.00216 -0.00166 1.57813 A3 2.08855 -0.00048 0.00000 -0.01316 -0.01388 2.07467 A4 1.72566 0.00178 0.00000 0.02854 0.02871 1.75437 A5 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A6 1.75013 0.00094 0.00000 0.04732 0.04668 1.79682 A7 1.72566 0.00178 0.00000 0.02853 0.02871 1.75437 A8 1.57979 -0.00071 0.00000 -0.00216 -0.00166 1.57813 A9 1.75013 0.00094 0.00000 0.04732 0.04668 1.79682 A10 2.01775 0.00004 0.00000 -0.00956 -0.01026 2.00749 A11 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A12 2.08855 -0.00048 0.00000 -0.01316 -0.01388 2.07467 A13 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A14 2.11425 0.00229 0.00000 -0.00537 -0.00570 2.10855 A15 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A16 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05685 A17 2.11425 0.00229 0.00000 -0.00537 -0.00570 2.10855 A18 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A19 2.08112 -0.00036 0.00000 -0.00918 -0.00996 2.07116 A20 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A21 1.75930 0.00169 0.00000 0.04032 0.03975 1.79905 A22 2.01959 -0.00026 0.00000 -0.01523 -0.01600 2.00359 A23 1.60398 -0.00080 0.00000 0.00341 0.00375 1.60772 A24 1.72177 0.00188 0.00000 0.03119 0.03136 1.75313 A25 1.75930 0.00169 0.00000 0.04032 0.03975 1.79905 A26 2.08112 -0.00036 0.00000 -0.00918 -0.00996 2.07116 A27 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A28 1.60398 -0.00080 0.00000 0.00341 0.00375 1.60772 A29 1.72177 0.00188 0.00000 0.03119 0.03136 1.75313 A30 2.01959 -0.00026 0.00000 -0.01523 -0.01600 2.00359 D1 2.02515 0.00007 0.00000 -0.00763 -0.00814 2.01700 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09977 0.00054 0.00000 0.00842 0.00870 -2.09108 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.02515 -0.00007 0.00000 0.00763 0.00814 -2.01700 D6 2.15827 0.00047 0.00000 0.01605 0.01684 2.17510 D7 -2.15827 -0.00047 0.00000 -0.01605 -0.01684 -2.17510 D8 2.09977 -0.00054 0.00000 -0.00842 -0.00870 2.09108 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.05920 0.00221 0.00000 0.08357 0.08314 -2.97607 D11 0.45247 0.00329 0.00000 0.10331 0.10300 0.55548 D12 -0.32614 -0.00006 0.00000 -0.00291 -0.00256 -0.32870 D13 -3.09766 0.00101 0.00000 0.01683 0.01731 -3.08034 D14 1.53916 0.00261 0.00000 0.06126 0.06137 1.60053 D15 -1.23235 0.00368 0.00000 0.08101 0.08124 -1.15111 D16 -1.53916 -0.00261 0.00000 -0.06126 -0.06137 -1.60053 D17 1.23235 -0.00368 0.00000 -0.08101 -0.08124 1.15111 D18 0.32615 0.00006 0.00000 0.00291 0.00255 0.32870 D19 3.09766 -0.00101 0.00000 -0.01683 -0.01731 3.08034 D20 3.05920 -0.00221 0.00000 -0.08357 -0.08314 2.97607 D21 -0.45247 -0.00329 0.00000 -0.10331 -0.10300 -0.55548 D22 0.47957 0.00327 0.00000 0.11028 0.11000 0.58958 D23 -3.10167 0.00011 0.00000 0.02287 0.02334 -3.07832 D24 -1.23723 0.00330 0.00000 0.08484 0.08497 -1.15227 D25 -3.03125 0.00216 0.00000 0.09066 0.09027 -2.94098 D26 -0.32931 -0.00101 0.00000 0.00326 0.00361 -0.32570 D27 1.53513 0.00219 0.00000 0.06523 0.06523 1.60036 D28 1.23723 -0.00330 0.00000 -0.08484 -0.08497 1.15227 D29 -0.47957 -0.00327 0.00000 -0.11028 -0.11000 -0.58958 D30 3.10167 -0.00011 0.00000 -0.02287 -0.02334 3.07832 D31 -1.53513 -0.00219 0.00000 -0.06523 -0.06523 -1.60036 D32 3.03125 -0.00216 0.00000 -0.09066 -0.09027 2.94098 D33 0.32930 0.00101 0.00000 -0.00326 -0.00361 0.32570 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09887 -0.00030 0.00000 -0.00259 -0.00282 2.09606 D36 -2.15328 -0.00050 0.00000 -0.01395 -0.01459 -2.16788 D37 -2.09887 0.00030 0.00000 0.00259 0.00282 -2.09605 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.03103 -0.00020 0.00000 -0.01136 -0.01178 2.01925 D40 2.15328 0.00050 0.00000 0.01395 0.01459 2.16788 D41 -2.03103 0.00020 0.00000 0.01135 0.01178 -2.01925 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.164071 0.001800 NO RMS Displacement 0.037879 0.001200 NO Predicted change in Energy=-2.219332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152804 -0.259786 0.032990 2 1 0 -0.072945 0.083282 1.024362 3 1 0 1.147958 -0.044114 -0.306405 4 6 0 -0.906506 1.389871 -0.795986 5 1 0 -0.106366 1.909237 -1.287992 6 1 0 -1.140084 1.745130 0.189260 7 6 0 -1.898395 0.779709 -1.536970 8 1 0 -1.695143 0.570225 -2.574042 9 6 0 -0.531200 -1.349416 -0.467055 10 1 0 -0.188214 -1.776507 -1.394775 11 6 0 -2.895490 0.046225 -0.918515 12 1 0 -3.242122 0.360527 0.048084 13 1 0 -3.625639 -0.470058 -1.512775 14 6 0 -1.839936 -1.597584 -0.092478 15 1 0 -2.147104 -1.344738 0.905004 16 1 0 -2.376310 -2.415631 -0.535097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073069 0.000000 3 H 1.073329 1.810463 0.000000 4 C 2.128545 2.390746 2.552807 0.000000 5 H 2.552807 2.946559 2.520401 1.073329 0.000000 6 H 2.390746 2.144277 2.946560 1.073069 1.810463 7 C 2.784375 3.221444 3.387217 1.380290 2.132884 8 H 3.301581 3.977078 3.688199 2.110747 2.443582 9 C 1.380290 2.118241 2.132884 2.784375 3.387218 10 H 2.110747 3.053576 2.443582 3.301582 3.688200 11 C 3.207975 3.426792 4.090515 2.403426 3.374395 12 H 3.451165 3.327712 4.422917 2.688328 3.743871 13 H 4.087815 4.400555 4.942063 3.371470 4.254040 14 C 2.403426 2.682330 3.374395 3.207975 4.090515 15 H 2.688328 2.521036 3.743871 3.451165 4.422917 16 H 3.371470 3.739247 4.254040 4.087815 4.942063 6 7 8 9 10 6 H 0.000000 7 C 2.118241 0.000000 8 H 3.053576 1.077364 0.000000 9 C 3.221444 2.747201 3.078828 0.000000 10 H 3.977079 3.078828 3.027979 1.077364 0.000000 11 C 2.682330 1.383720 2.110966 2.782354 3.298260 12 H 2.521036 2.119837 3.051665 3.246285 3.996888 13 H 3.739247 2.132105 2.436245 3.382654 3.679215 14 C 3.426793 2.782354 3.298260 1.383720 2.110966 15 H 3.327712 3.246285 3.996888 2.119837 3.051665 16 H 4.400555 3.382654 3.679215 2.132105 2.436245 11 12 13 14 15 11 C 0.000000 12 H 1.073897 0.000000 13 H 1.073690 1.809209 0.000000 14 C 2.121000 2.412485 2.545053 0.000000 15 H 2.412485 2.200296 2.965937 1.073897 0.000000 16 H 2.545052 2.965937 2.510364 1.073690 1.809209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064272 -1.201506 0.182055 2 1 0 -1.072138 -1.257263 1.253646 3 1 0 -1.260200 -2.128527 -0.322205 4 6 0 1.064273 -1.201506 0.182055 5 1 0 1.260201 -2.128527 -0.322205 6 1 0 1.072139 -1.257262 1.253646 7 6 0 1.373600 -0.001147 -0.425116 8 1 0 1.513989 0.001084 -1.493291 9 6 0 -1.373601 -0.001148 -0.425116 10 1 0 -1.513990 0.001083 -1.493291 11 6 0 1.060500 1.201918 0.182573 12 1 0 1.100148 1.263618 1.253962 13 1 0 1.255182 2.125505 -0.329185 14 6 0 -1.060500 1.201917 0.182573 15 1 0 -1.100148 1.263618 1.253962 16 1 0 -1.255183 2.125504 -0.329185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469604 3.8171085 2.4160868 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6692965769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602329708 A.U. after 12 cycles Convg = 0.4687D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641315 -0.002727711 -0.001810326 2 1 0.001392940 -0.001638061 0.001436482 3 1 0.000303880 -0.000431303 -0.000084019 4 6 -0.001078738 -0.000049059 -0.003156412 5 1 -0.000146788 0.000270518 -0.000436696 6 1 -0.001117486 0.002271410 -0.000528085 7 6 -0.000591833 0.002840600 0.001959053 8 1 -0.000724918 0.001656008 0.000597224 9 6 0.001133167 0.000154271 0.003308951 10 1 0.000680107 -0.000532004 0.001696746 11 6 0.001095299 -0.002486821 -0.000866240 12 1 -0.000722661 0.000601465 -0.000118977 13 1 -0.000343702 0.000550146 -0.000291235 14 6 -0.001029810 0.000822584 -0.002529262 15 1 0.000145400 -0.000750348 0.000560332 16 1 0.000363829 -0.000551696 0.000262463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003308951 RMS 0.001346618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005717577 RMS 0.000975279 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23143 0.00588 0.01416 0.01662 0.02002 Eigenvalues --- 0.02377 0.04093 0.04941 0.05234 0.06211 Eigenvalues --- 0.06247 0.06400 0.06475 0.06572 0.06909 Eigenvalues --- 0.07881 0.08177 0.08230 0.08265 0.08660 Eigenvalues --- 0.09646 0.09852 0.14858 0.14858 0.15837 Eigenvalues --- 0.16055 0.19133 0.31232 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38453 0.38825 0.40623 Eigenvalues --- 0.41539 0.508991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 R7 R4 R9 1 0.58102 -0.56913 0.16804 0.16804 -0.16752 R11 D19 D13 D18 D12 1 -0.16752 0.14563 -0.14563 0.13940 -0.13940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00297 0.00230 -0.00329 -0.23143 2 R2 -0.00405 0.00597 0.00000 0.00588 3 R3 0.58276 -0.56913 0.00000 0.01416 4 R4 -0.05324 0.16804 -0.00183 0.01662 5 R5 -0.00405 0.00597 0.00000 0.02002 6 R6 -0.00297 0.00230 0.00062 0.02377 7 R7 -0.05324 0.16804 0.00000 0.04093 8 R8 0.00003 -0.02218 0.00072 0.04941 9 R9 0.05339 -0.16752 0.00000 0.05234 10 R10 0.00003 -0.02218 -0.00145 0.06211 11 R11 0.05339 -0.16752 0.00000 0.06247 12 R12 0.00305 0.00475 0.00000 0.06400 13 R13 0.00413 0.00496 -0.00111 0.06475 14 R14 -0.58133 0.58102 0.00000 0.06572 15 R15 0.00305 0.00475 0.00230 0.06909 16 R16 0.00413 0.00496 0.00000 0.07881 17 A1 0.01942 -0.00819 0.00049 0.08177 18 A2 -0.00081 0.00179 0.00105 0.08230 19 A3 0.01202 -0.01980 0.00000 0.08265 20 A4 -0.04129 0.03370 0.00000 0.08660 21 A5 0.04259 -0.02970 0.00169 0.09646 22 A6 -0.11005 0.08304 0.00047 0.09852 23 A7 -0.04129 0.03370 0.00000 0.14858 24 A8 -0.00081 0.00179 -0.00007 0.14858 25 A9 -0.11005 0.08304 0.00000 0.15837 26 A10 0.01942 -0.00819 -0.00107 0.16055 27 A11 0.04259 -0.02970 0.00000 0.19133 28 A12 0.01202 -0.01980 0.00286 0.31232 29 A13 0.00717 -0.01226 0.00070 0.34426 30 A14 0.00001 0.04439 0.00000 0.34437 31 A15 -0.00705 -0.02764 0.00000 0.34437 32 A16 0.00717 -0.01226 0.00027 0.34439 33 A17 0.00001 0.04439 0.00000 0.34441 34 A18 -0.00705 -0.02764 0.00000 0.34441 35 A19 -0.01495 0.02542 0.00050 0.34446 36 A20 -0.04325 0.03495 0.00028 0.34467 37 A21 0.10925 -0.11323 0.00000 0.34598 38 A22 -0.02105 0.01245 0.00000 0.38453 39 A23 0.00167 -0.01703 0.00308 0.38825 40 A24 0.04230 -0.01040 0.00000 0.40623 41 A25 0.10925 -0.11323 0.00160 0.41539 42 A26 -0.01495 0.02542 -0.00577 0.50899 43 A27 -0.04325 0.03495 0.000001000.00000 44 A28 0.00167 -0.01703 0.000001000.00000 45 A29 0.04230 -0.01040 0.000001000.00000 46 A30 -0.02105 0.01245 0.000001000.00000 47 D1 0.01567 -0.00473 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00320 0.00839 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01567 0.00473 0.000001000.00000 52 D6 -0.01247 0.01311 0.000001000.00000 53 D7 0.01247 -0.01311 0.000001000.00000 54 D8 -0.00320 -0.00839 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00704 -0.00747 0.000001000.00000 57 D11 -0.00590 -0.01371 0.000001000.00000 58 D12 0.16462 -0.13940 0.000001000.00000 59 D13 0.16576 -0.14563 0.000001000.00000 60 D14 0.05492 -0.05231 0.000001000.00000 61 D15 0.05607 -0.05855 0.000001000.00000 62 D16 -0.05492 0.05232 0.000001000.00000 63 D17 -0.05607 0.05855 0.000001000.00000 64 D18 -0.16462 0.13940 0.000001000.00000 65 D19 -0.16576 0.14563 0.000001000.00000 66 D20 0.00704 0.00747 0.000001000.00000 67 D21 0.00589 0.01371 0.000001000.00000 68 D22 0.00434 -0.03586 0.000001000.00000 69 D23 -0.16655 0.11918 0.000001000.00000 70 D24 -0.05771 0.04333 0.000001000.00000 71 D25 0.00626 -0.02638 0.000001000.00000 72 D26 -0.16463 0.12867 0.000001000.00000 73 D27 -0.05579 0.05282 0.000001000.00000 74 D28 0.05771 -0.04333 0.000001000.00000 75 D29 -0.00434 0.03586 0.000001000.00000 76 D30 0.16655 -0.11918 0.000001000.00000 77 D31 0.05579 -0.05282 0.000001000.00000 78 D32 -0.00626 0.02637 0.000001000.00000 79 D33 0.16463 -0.12867 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00428 0.00146 0.000001000.00000 82 D36 -0.01144 0.00909 0.000001000.00000 83 D37 -0.00428 -0.00146 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01572 0.00762 0.000001000.00000 86 D40 0.01144 -0.00909 0.000001000.00000 87 D41 0.01572 -0.00762 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.681879531D-05 Lambda=-5.30062492D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01043503 RMS(Int)= 0.00014911 Iteration 2 RMS(Cart)= 0.00012382 RMS(Int)= 0.00010014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R2 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R3 4.02237 0.00572 0.00000 -0.02019 -0.02020 4.00217 R4 2.60837 -0.00151 0.00000 0.00415 0.00415 2.61252 R5 2.02830 0.00022 0.00000 0.00104 0.00104 2.02934 R6 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R7 2.60837 -0.00151 0.00000 0.00415 0.00415 2.61252 R8 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R9 2.61485 0.00047 0.00000 -0.00083 -0.00082 2.61403 R10 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R11 2.61485 0.00047 0.00000 -0.00083 -0.00082 2.61403 R12 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R13 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R14 4.00811 0.00158 0.00000 0.00033 0.00035 4.00846 R15 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R16 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 A1 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A2 1.57813 0.00089 0.00000 0.02412 0.02415 1.60228 A3 2.07467 -0.00033 0.00000 -0.00592 -0.00629 2.06838 A4 1.75437 0.00101 0.00000 0.01056 0.01064 1.76501 A5 2.09847 -0.00031 0.00000 -0.00775 -0.00798 2.09049 A6 1.79682 -0.00026 0.00000 0.00904 0.00901 1.80583 A7 1.75437 0.00101 0.00000 0.01056 0.01064 1.76501 A8 1.57813 0.00089 0.00000 0.02412 0.02415 1.60228 A9 1.79682 -0.00026 0.00000 0.00904 0.00901 1.80583 A10 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A11 2.09847 -0.00031 0.00000 -0.00775 -0.00798 2.09049 A12 2.07467 -0.00033 0.00000 -0.00592 -0.00629 2.06838 A13 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A14 2.10855 0.00183 0.00000 0.00108 0.00105 2.10960 A15 2.05230 -0.00078 0.00000 -0.00012 -0.00011 2.05218 A16 2.05685 -0.00110 0.00000 -0.00195 -0.00194 2.05491 A17 2.10855 0.00183 0.00000 0.00108 0.00105 2.10960 A18 2.05230 -0.00078 0.00000 -0.00012 -0.00011 2.05218 A19 2.07116 -0.00006 0.00000 -0.00092 -0.00099 2.07017 A20 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A21 1.79905 0.00038 0.00000 0.00543 0.00541 1.80445 A22 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99939 A23 1.60772 -0.00008 0.00000 0.00753 0.00753 1.61525 A24 1.75313 0.00070 0.00000 0.00488 0.00491 1.75803 A25 1.79905 0.00038 0.00000 0.00543 0.00541 1.80445 A26 2.07116 -0.00006 0.00000 -0.00092 -0.00099 2.07017 A27 2.09156 -0.00038 0.00000 -0.00393 -0.00397 2.08759 A28 1.60772 -0.00008 0.00000 0.00753 0.00753 1.61525 A29 1.75313 0.00070 0.00000 0.00488 0.00491 1.75803 A30 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99939 D1 2.01700 0.00017 0.00000 -0.00092 -0.00089 2.01612 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09108 0.00014 0.00000 -0.00163 -0.00168 -2.09276 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01700 -0.00017 0.00000 0.00092 0.00089 -2.01612 D6 2.17510 -0.00003 0.00000 -0.00072 -0.00079 2.17431 D7 -2.17510 0.00003 0.00000 0.00072 0.00079 -2.17431 D8 2.09108 -0.00014 0.00000 0.00163 0.00168 2.09276 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.97607 0.00169 0.00000 0.04347 0.04336 -2.93271 D11 0.55548 0.00204 0.00000 0.04633 0.04624 0.60171 D12 -0.32870 -0.00004 0.00000 -0.00453 -0.00443 -0.33313 D13 -3.08034 0.00031 0.00000 -0.00166 -0.00155 -3.08189 D14 1.60053 0.00089 0.00000 0.01145 0.01146 1.61200 D15 -1.15111 0.00124 0.00000 0.01431 0.01434 -1.13677 D16 -1.60053 -0.00089 0.00000 -0.01145 -0.01146 -1.61200 D17 1.15111 -0.00124 0.00000 -0.01431 -0.01434 1.13677 D18 0.32870 0.00004 0.00000 0.00453 0.00443 0.33313 D19 3.08034 -0.00031 0.00000 0.00166 0.00155 3.08189 D20 2.97607 -0.00169 0.00000 -0.04347 -0.04336 2.93271 D21 -0.55548 -0.00204 0.00000 -0.04633 -0.04624 -0.60171 D22 0.58958 0.00103 0.00000 0.02805 0.02804 0.61762 D23 -3.07832 -0.00006 0.00000 0.00816 0.00819 -3.07014 D24 -1.15227 0.00091 0.00000 0.01619 0.01621 -1.13606 D25 -2.94098 0.00061 0.00000 0.02480 0.02477 -2.91621 D26 -0.32570 -0.00047 0.00000 0.00490 0.00492 -0.32078 D27 1.60036 0.00049 0.00000 0.01294 0.01294 1.61329 D28 1.15227 -0.00091 0.00000 -0.01619 -0.01621 1.13606 D29 -0.58958 -0.00103 0.00000 -0.02805 -0.02804 -0.61762 D30 3.07832 0.00006 0.00000 -0.00815 -0.00819 3.07014 D31 -1.60036 -0.00049 0.00000 -0.01294 -0.01294 -1.61330 D32 2.94098 -0.00061 0.00000 -0.02480 -0.02477 2.91621 D33 0.32570 0.00047 0.00000 -0.00490 -0.00492 0.32078 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09606 -0.00002 0.00000 0.00218 0.00219 2.09824 D36 -2.16788 -0.00002 0.00000 0.00025 0.00025 -2.16762 D37 -2.09605 0.00002 0.00000 -0.00218 -0.00219 -2.09824 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01925 0.00000 0.00000 -0.00193 -0.00193 2.01732 D40 2.16788 0.00002 0.00000 -0.00025 -0.00026 2.16762 D41 -2.01925 0.00000 0.00000 0.00193 0.00193 -2.01732 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005718 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.037941 0.001800 NO RMS Displacement 0.010458 0.001200 NO Predicted change in Energy=-2.442516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151463 -0.255060 0.030383 2 1 0 -0.056224 0.071435 1.032305 3 1 0 1.149999 -0.051471 -0.308288 4 6 0 -0.902527 1.386312 -0.794429 5 1 0 -0.110281 1.911156 -1.294535 6 1 0 -1.143863 1.765208 0.181160 7 6 0 -1.903606 0.786455 -1.535560 8 1 0 -1.707467 0.589421 -2.576063 9 6 0 -0.529173 -1.353942 -0.459980 10 1 0 -0.178842 -1.791098 -1.379818 11 6 0 -2.896023 0.045560 -0.919393 12 1 0 -3.252011 0.362570 0.043728 13 1 0 -3.625791 -0.466253 -1.518749 14 6 0 -1.840377 -1.598391 -0.093284 15 1 0 -2.148830 -1.355407 0.907036 16 1 0 -2.371135 -2.420121 -0.536902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074048 0.000000 3 H 1.073882 1.807559 0.000000 4 C 2.117856 2.404597 2.552727 0.000000 5 H 2.552727 2.966762 2.532369 1.073882 0.000000 6 H 2.404597 2.185468 2.966763 1.074048 1.807559 7 C 2.785721 3.243147 3.396001 1.382484 2.130507 8 H 3.310941 4.001903 3.703870 2.111204 2.437273 9 C 1.382485 2.117144 2.130507 2.785721 3.396001 10 H 2.111204 3.049984 2.437273 3.310942 3.703871 11 C 3.206184 3.445903 4.093062 2.405671 3.373653 12 H 3.459087 3.357841 4.435430 2.696410 3.749604 13 H 4.088039 4.420271 4.944232 3.372359 4.249842 14 C 2.405671 2.690440 3.373653 3.206184 4.093062 15 H 2.696410 2.535857 3.749605 3.459086 4.435429 16 H 3.372359 3.745541 4.249842 4.088039 4.944232 6 7 8 9 10 6 H 0.000000 7 C 2.117144 0.000000 8 H 3.049984 1.077004 0.000000 9 C 3.243147 2.761746 3.105293 0.000000 10 H 4.001904 3.105293 3.071574 1.077004 0.000000 11 C 2.690440 1.383285 2.110214 2.787767 3.311854 12 H 2.535856 2.119440 3.049652 3.257911 4.013619 13 H 3.745541 2.129666 2.431528 3.390874 3.695399 14 C 3.445903 2.787767 3.311853 1.383285 2.110214 15 H 3.357841 3.257911 4.013619 2.119440 3.049652 16 H 4.420270 3.390874 3.695399 2.129666 2.431528 11 12 13 14 15 11 C 0.000000 12 H 1.074628 0.000000 13 H 1.074124 1.807759 0.000000 14 C 2.121184 2.420094 2.549783 0.000000 15 H 2.420093 2.216700 2.975978 1.074628 0.000000 16 H 2.549783 2.975978 2.521069 1.074124 1.807759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058928 -1.202914 0.180530 2 1 0 -1.092734 -1.265108 1.252243 3 1 0 -1.266184 -2.125951 -0.327673 4 6 0 1.058928 -1.202914 0.180530 5 1 0 1.266185 -2.125951 -0.327672 6 1 0 1.092734 -1.265107 1.252243 7 6 0 1.380873 -0.000587 -0.421155 8 1 0 1.535786 0.000941 -1.486959 9 6 0 -1.380873 -0.000587 -0.421155 10 1 0 -1.535787 0.000942 -1.486959 11 6 0 1.060592 1.202757 0.181223 12 1 0 1.108350 1.270701 1.252637 13 1 0 1.260534 2.123883 -0.333841 14 6 0 -1.060592 1.202757 0.181224 15 1 0 -1.108350 1.270701 1.252638 16 1 0 -1.260534 2.123883 -0.333841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458946 3.8059730 2.4080186 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4551124237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602612778 A.U. after 11 cycles Convg = 0.3218D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315885 -0.001850381 -0.000314025 2 1 0.000273791 -0.000044377 0.000389146 3 1 0.000027602 0.000034154 -0.000305475 4 6 -0.000641569 0.001197974 -0.001845891 5 1 0.000158688 -0.000169987 -0.000202892 6 1 -0.000046909 0.000455048 0.000138178 7 6 -0.000752484 0.000211407 0.001773318 8 1 -0.000311537 0.000791248 0.000463107 9 6 -0.000904067 0.000447488 0.001654676 10 1 0.000273634 -0.000120016 0.000921039 11 6 -0.000472685 0.000641361 -0.001882375 12 1 0.000356520 -0.000572004 0.000255702 13 1 -0.000065533 0.000209945 -0.000088613 14 6 0.000985878 -0.001630077 -0.000740942 15 1 -0.000360443 0.000544527 -0.000305368 16 1 0.000163230 -0.000146310 0.000090415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882375 RMS 0.000791224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002213937 RMS 0.000538831 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23084 0.00587 0.01400 0.01433 0.02002 Eigenvalues --- 0.02406 0.04141 0.04849 0.05296 0.06146 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07145 Eigenvalues --- 0.07875 0.08176 0.08253 0.08301 0.08633 Eigenvalues --- 0.09733 0.09948 0.14845 0.14848 0.15940 Eigenvalues --- 0.16084 0.19188 0.31016 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34469 0.34598 0.38464 0.38633 0.40647 Eigenvalues --- 0.41534 0.504501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 R9 R11 R7 1 0.58545 -0.56521 -0.16788 -0.16788 0.16770 R4 D19 D13 D18 D12 1 0.16770 0.14402 -0.14402 0.13774 -0.13774 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00306 0.00257 -0.00036 -0.23084 2 R2 -0.00414 0.00605 0.00000 0.00587 3 R3 0.58158 -0.56521 0.00000 0.01400 4 R4 -0.05329 0.16770 0.00082 0.01433 5 R5 -0.00414 0.00605 0.00000 0.02002 6 R6 -0.00306 0.00257 -0.00013 0.02406 7 R7 -0.05329 0.16770 0.00000 0.04141 8 R8 -0.00004 -0.02264 -0.00076 0.04849 9 R9 0.05311 -0.16788 0.00000 0.05296 10 R10 -0.00004 -0.02264 -0.00013 0.06146 11 R11 0.05311 -0.16788 0.00000 0.06224 12 R12 0.00296 0.00463 0.00000 0.06452 13 R13 0.00404 0.00489 -0.00032 0.06504 14 R14 -0.58336 0.58545 0.00000 0.06627 15 R15 0.00296 0.00463 0.00035 0.07145 16 R16 0.00404 0.00489 0.00000 0.07875 17 A1 0.02147 -0.00934 0.00014 0.08176 18 A2 -0.00185 -0.00023 0.00000 0.08253 19 A3 0.01523 -0.02125 -0.00058 0.08301 20 A4 -0.04240 0.03385 0.00000 0.08633 21 A5 0.04496 -0.03087 0.00007 0.09733 22 A6 -0.10915 0.08164 -0.00032 0.09948 23 A7 -0.04240 0.03385 -0.00004 0.14845 24 A8 -0.00185 -0.00022 0.00000 0.14848 25 A9 -0.10914 0.08164 0.00000 0.15940 26 A10 0.02147 -0.00934 -0.00021 0.16084 27 A11 0.04496 -0.03087 0.00000 0.19188 28 A12 0.01523 -0.02125 0.00226 0.31016 29 A13 0.00690 -0.01291 0.00044 0.34419 30 A14 -0.00018 0.04597 0.00000 0.34437 31 A15 -0.00691 -0.02842 0.00000 0.34437 32 A16 0.00690 -0.01291 -0.00014 0.34438 33 A17 -0.00018 0.04597 0.00000 0.34441 34 A18 -0.00691 -0.02842 0.00000 0.34441 35 A19 -0.01609 0.02702 -0.00001 0.34445 36 A20 -0.04443 0.03629 -0.00013 0.34469 37 A21 0.11029 -0.11403 0.00000 0.34598 38 A22 -0.02182 0.01380 0.00000 0.38464 39 A23 0.00053 -0.01879 -0.00229 0.38633 40 A24 0.04267 -0.01093 0.00000 0.40647 41 A25 0.11029 -0.11403 0.00001 0.41534 42 A26 -0.01609 0.02702 -0.00358 0.50450 43 A27 -0.04443 0.03629 0.000001000.00000 44 A28 0.00053 -0.01879 0.000001000.00000 45 A29 0.04267 -0.01093 0.000001000.00000 46 A30 -0.02182 0.01380 0.000001000.00000 47 D1 0.01616 -0.00529 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00366 0.00802 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01616 0.00529 0.000001000.00000 52 D6 -0.01250 0.01331 0.000001000.00000 53 D7 0.01250 -0.01331 0.000001000.00000 54 D8 -0.00366 -0.00802 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00616 -0.01157 0.000001000.00000 57 D11 -0.00411 -0.01786 0.000001000.00000 58 D12 0.16413 -0.13774 0.000001000.00000 59 D13 0.16618 -0.14402 0.000001000.00000 60 D14 0.05549 -0.05247 0.000001000.00000 61 D15 0.05754 -0.05876 0.000001000.00000 62 D16 -0.05549 0.05248 0.000001000.00000 63 D17 -0.05754 0.05876 0.000001000.00000 64 D18 -0.16413 0.13774 0.000001000.00000 65 D19 -0.16618 0.14402 0.000001000.00000 66 D20 0.00616 0.01157 0.000001000.00000 67 D21 0.00411 0.01786 0.000001000.00000 68 D22 0.00578 -0.03947 0.000001000.00000 69 D23 -0.16453 0.11804 0.000001000.00000 70 D24 -0.05537 0.04189 0.000001000.00000 71 D25 0.00673 -0.02987 0.000001000.00000 72 D26 -0.16358 0.12765 0.000001000.00000 73 D27 -0.05443 0.05150 0.000001000.00000 74 D28 0.05538 -0.04189 0.000001000.00000 75 D29 -0.00578 0.03947 0.000001000.00000 76 D30 0.16453 -0.11804 0.000001000.00000 77 D31 0.05443 -0.05150 0.000001000.00000 78 D32 -0.00672 0.02986 0.000001000.00000 79 D33 0.16358 -0.12765 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00430 0.00091 0.000001000.00000 82 D36 -0.01201 0.00920 0.000001000.00000 83 D37 -0.00430 -0.00090 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01631 0.00830 0.000001000.00000 86 D40 0.01201 -0.00920 0.000001000.00000 87 D41 0.01631 -0.00830 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.694099901D-07 Lambda=-1.24143362D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750820 RMS(Int)= 0.00003926 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R2 2.02934 0.00013 0.00000 0.00068 0.00068 2.03003 R3 4.00217 0.00221 0.00000 -0.01210 -0.01211 3.99006 R4 2.61252 -0.00025 0.00000 0.00222 0.00222 2.61474 R5 2.02934 0.00013 0.00000 0.00068 0.00068 2.03003 R6 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R7 2.61252 -0.00025 0.00000 0.00222 0.00222 2.61474 R8 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03463 R9 2.61403 -0.00047 0.00000 -0.00052 -0.00051 2.61351 R10 2.03524 -0.00065 0.00000 -0.00062 -0.00062 2.03463 R11 2.61403 -0.00047 0.00000 -0.00052 -0.00051 2.61351 R12 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R13 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R14 4.00846 0.00135 0.00000 -0.00468 -0.00467 4.00379 R15 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R16 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 A1 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A2 1.60228 -0.00027 0.00000 0.00525 0.00525 1.60752 A3 2.06838 0.00012 0.00000 0.00108 0.00105 2.06943 A4 1.76501 0.00045 0.00000 0.00116 0.00119 1.76620 A5 2.09049 -0.00013 0.00000 -0.00416 -0.00416 2.08633 A6 1.80583 -0.00013 0.00000 0.00453 0.00450 1.81033 A7 1.76501 0.00045 0.00000 0.00116 0.00119 1.76620 A8 1.60228 -0.00027 0.00000 0.00525 0.00525 1.60752 A9 1.80583 -0.00013 0.00000 0.00454 0.00450 1.81033 A10 2.00024 0.00000 0.00000 -0.00250 -0.00252 1.99772 A11 2.09049 -0.00013 0.00000 -0.00416 -0.00416 2.08633 A12 2.06838 0.00012 0.00000 0.00108 0.00105 2.06943 A13 2.05491 -0.00091 0.00000 -0.00355 -0.00354 2.05137 A14 2.10960 0.00166 0.00000 0.00515 0.00513 2.11473 A15 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A16 2.05491 -0.00091 0.00000 -0.00355 -0.00354 2.05137 A17 2.10960 0.00166 0.00000 0.00515 0.00513 2.11473 A18 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A19 2.07017 0.00021 0.00000 0.00108 0.00109 2.07126 A20 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A21 1.80445 0.00006 0.00000 0.00332 0.00328 1.80774 A22 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99915 A23 1.61525 -0.00086 0.00000 -0.00901 -0.00900 1.60625 A24 1.75803 0.00053 0.00000 0.00397 0.00398 1.76201 A25 1.80445 0.00006 0.00000 0.00332 0.00328 1.80774 A26 2.07017 0.00021 0.00000 0.00108 0.00109 2.07126 A27 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A28 1.61525 -0.00086 0.00000 -0.00901 -0.00900 1.60625 A29 1.75803 0.00053 0.00000 0.00397 0.00398 1.76201 A30 1.99939 0.00006 0.00000 -0.00024 -0.00024 1.99915 D1 2.01612 -0.00001 0.00000 -0.00119 -0.00120 2.01492 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09276 -0.00002 0.00000 -0.00346 -0.00347 -2.09623 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01612 0.00001 0.00000 0.00119 0.00120 -2.01492 D6 2.17431 -0.00001 0.00000 -0.00226 -0.00227 2.17204 D7 -2.17431 0.00001 0.00000 0.00226 0.00227 -2.17204 D8 2.09276 0.00002 0.00000 0.00346 0.00347 2.09622 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.93271 0.00035 0.00000 0.02077 0.02076 -2.91195 D11 0.60171 0.00051 0.00000 0.01982 0.01982 0.62153 D12 -0.33313 0.00031 0.00000 0.00884 0.00885 -0.32428 D13 -3.08189 0.00047 0.00000 0.00788 0.00790 -3.07399 D14 1.61200 0.00071 0.00000 0.01150 0.01150 1.62350 D15 -1.13677 0.00087 0.00000 0.01054 0.01056 -1.12621 D16 -1.61200 -0.00071 0.00000 -0.01150 -0.01150 -1.62350 D17 1.13677 -0.00087 0.00000 -0.01054 -0.01056 1.12621 D18 0.33313 -0.00031 0.00000 -0.00884 -0.00885 0.32428 D19 3.08189 -0.00047 0.00000 -0.00788 -0.00790 3.07399 D20 2.93271 -0.00035 0.00000 -0.02077 -0.02076 2.91195 D21 -0.60171 -0.00051 0.00000 -0.01982 -0.01982 -0.62153 D22 0.61762 -0.00014 0.00000 0.00280 0.00280 0.62042 D23 -3.07014 0.00014 0.00000 0.00400 0.00401 -3.06613 D24 -1.13606 0.00077 0.00000 0.01116 0.01117 -1.12489 D25 -2.91621 -0.00034 0.00000 0.00323 0.00322 -2.91299 D26 -0.32078 -0.00006 0.00000 0.00443 0.00443 -0.31635 D27 1.61329 0.00057 0.00000 0.01159 0.01159 1.62489 D28 1.13606 -0.00077 0.00000 -0.01116 -0.01117 1.12489 D29 -0.61762 0.00014 0.00000 -0.00280 -0.00280 -0.62042 D30 3.07014 -0.00014 0.00000 -0.00400 -0.00401 3.06613 D31 -1.61330 -0.00057 0.00000 -0.01159 -0.01159 -1.62489 D32 2.91621 0.00034 0.00000 -0.00323 -0.00322 2.91299 D33 0.32078 0.00006 0.00000 -0.00443 -0.00443 0.31635 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09824 -0.00003 0.00000 -0.00095 -0.00096 2.09729 D36 -2.16762 -0.00009 0.00000 -0.00273 -0.00275 -2.17037 D37 -2.09824 0.00003 0.00000 0.00095 0.00096 -2.09729 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01732 -0.00006 0.00000 -0.00178 -0.00179 2.01553 D40 2.16762 0.00009 0.00000 0.00273 0.00274 2.17037 D41 -2.01732 0.00006 0.00000 0.00178 0.00179 -2.01553 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.027968 0.001800 NO RMS Displacement 0.007513 0.001200 NO Predicted change in Energy=-6.216014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151152 -0.251605 0.029431 2 1 0 -0.046956 0.075075 1.034007 3 1 0 1.149249 -0.052579 -0.314358 4 6 0 -0.899649 1.384802 -0.792886 5 1 0 -0.109161 1.907137 -1.299142 6 1 0 -1.137038 1.772653 0.180950 7 6 0 -1.907003 0.790140 -1.531892 8 1 0 -1.715686 0.604221 -2.574997 9 6 0 -0.529466 -1.355090 -0.453884 10 1 0 -0.171987 -1.799774 -1.366955 11 6 0 -2.897135 0.042576 -0.920738 12 1 0 -3.252356 0.349404 0.045956 13 1 0 -3.626768 -0.465480 -1.523616 14 6 0 -1.842719 -1.599460 -0.095592 15 1 0 -2.160024 -1.351678 0.900774 16 1 0 -2.369145 -2.423968 -0.539447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074774 0.000000 3 H 1.074244 1.807012 0.000000 4 C 2.111448 2.404165 2.548144 0.000000 5 H 2.548144 2.967138 2.528613 1.074244 0.000000 6 H 2.404165 2.190378 2.967138 1.074774 1.807012 7 C 2.785492 3.248835 3.396063 1.383660 2.129340 8 H 3.316710 4.011180 3.708062 2.109772 2.430291 9 C 1.383660 2.119435 2.129340 2.785492 3.396063 10 H 2.109772 3.048821 2.430291 3.316710 3.708063 11 C 3.206465 3.456242 4.092674 2.409952 3.375289 12 H 3.456205 3.365426 4.434586 2.703875 3.757060 13 H 4.090278 4.432684 4.944000 3.375601 4.248912 14 C 2.409952 2.702744 3.375289 3.206465 4.092674 15 H 2.703874 2.553122 3.757060 3.456205 4.434585 16 H 3.375601 3.756799 4.248912 4.090278 4.944000 6 7 8 9 10 6 H 0.000000 7 C 2.119435 0.000000 8 H 3.048821 1.076678 0.000000 9 C 3.248835 2.767982 3.121720 0.000000 10 H 4.011180 3.121720 3.101864 1.076678 0.000000 11 C 2.702744 1.383012 2.108990 2.788777 3.319608 12 H 2.553122 2.119865 3.048882 3.251042 4.012974 13 H 3.756799 2.129376 2.429381 3.395440 3.706804 14 C 3.456241 2.788777 3.319608 1.383012 2.108990 15 H 3.365425 3.251041 4.012974 2.119865 3.048882 16 H 4.432684 3.395440 3.706804 2.129376 2.429381 11 12 13 14 15 11 C 0.000000 12 H 1.074627 0.000000 13 H 1.074219 1.807699 0.000000 14 C 2.118712 2.409395 2.551077 0.000000 15 H 2.409395 2.194899 2.968898 1.074627 0.000000 16 H 2.551077 2.968897 2.527030 1.074219 1.807699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055724 -1.205006 0.179125 2 1 0 -1.095189 -1.276105 1.250819 3 1 0 -1.264307 -2.124516 -0.335651 4 6 0 1.055724 -1.205006 0.179126 5 1 0 1.264306 -2.124516 -0.335651 6 1 0 1.095189 -1.276104 1.250819 7 6 0 1.383991 -0.000085 -0.416626 8 1 0 1.550932 0.000097 -1.480283 9 6 0 -1.383991 -0.000085 -0.416626 10 1 0 -1.550932 0.000097 -1.480282 11 6 0 1.059356 1.204943 0.179398 12 1 0 1.097450 1.277017 1.250928 13 1 0 1.263515 2.124396 -0.337199 14 6 0 -1.059356 1.204943 0.179398 15 1 0 -1.097449 1.277016 1.250928 16 1 0 -1.263515 2.124396 -0.337198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390022 3.8092909 2.4037617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3894184840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602691314 A.U. after 11 cycles Convg = 0.2721D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966176 -0.001027340 0.000318124 2 1 -0.000018783 0.000005014 -0.000180796 3 1 -0.000061040 -0.000082570 -0.000086110 4 6 -0.000428221 0.001144145 -0.000773090 5 1 -0.000061122 -0.000082447 -0.000086176 6 1 0.000064477 -0.000124639 -0.000115640 7 6 -0.001056394 -0.000531579 0.001244039 8 1 -0.000174389 0.000287186 0.000221525 9 6 -0.001425414 0.000043096 0.000955262 10 1 0.000047660 -0.000058599 0.000395287 11 6 -0.000507396 0.002302158 -0.001911639 12 1 0.000271228 -0.000307207 0.000048792 13 1 0.000053540 0.000175120 -0.000066387 14 6 0.002260851 -0.002008831 0.000254698 15 1 -0.000119017 0.000300518 -0.000256599 16 1 0.000187843 -0.000034025 0.000038710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302158 RMS 0.000781806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002311017 RMS 0.000411154 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23357 0.00587 0.01392 0.01648 0.01999 Eigenvalues --- 0.02658 0.04134 0.04505 0.05295 0.06099 Eigenvalues --- 0.06222 0.06448 0.06605 0.06646 0.07199 Eigenvalues --- 0.07866 0.08198 0.08272 0.08325 0.08654 Eigenvalues --- 0.09778 0.09973 0.14863 0.14865 0.15994 Eigenvalues --- 0.16152 0.19254 0.30448 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34470 0.34598 0.38243 0.38467 0.40673 Eigenvalues --- 0.41594 0.493841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 R9 R11 R7 1 0.58170 -0.57387 -0.17040 -0.17040 0.16917 R4 D19 D13 D33 D26 1 0.16917 0.13415 -0.13415 -0.13071 0.13071 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00307 0.00301 0.00114 -0.23357 2 R2 -0.00415 0.00642 0.00000 0.00587 3 R3 0.58176 -0.57387 0.00000 0.01392 4 R4 -0.05322 0.16917 -0.00054 0.01648 5 R5 -0.00415 0.00642 0.00000 0.01999 6 R6 -0.00307 0.00301 0.00007 0.02658 7 R7 -0.05322 0.16917 0.00000 0.04134 8 R8 -0.00005 -0.02291 -0.00061 0.04505 9 R9 0.05300 -0.17040 0.00000 0.05295 10 R10 -0.00005 -0.02291 0.00021 0.06099 11 R11 0.05300 -0.17040 0.00000 0.06222 12 R12 0.00295 0.00424 0.00000 0.06448 13 R13 0.00403 0.00480 0.00023 0.06605 14 R14 -0.58397 0.58170 0.00000 0.06646 15 R15 0.00295 0.00424 -0.00005 0.07199 16 R16 0.00403 0.00480 0.00000 0.07866 17 A1 0.02192 -0.01250 0.00007 0.08198 18 A2 -0.00144 0.00508 0.00000 0.08272 19 A3 0.01610 -0.02147 -0.00024 0.08325 20 A4 -0.04308 0.03630 0.00000 0.08654 21 A5 0.04551 -0.03571 0.00051 0.09778 22 A6 -0.10911 0.08707 -0.00007 0.09973 23 A7 -0.04308 0.03630 0.00006 0.14863 24 A8 -0.00144 0.00508 0.00000 0.14865 25 A9 -0.10911 0.08707 0.00000 0.15994 26 A10 0.02192 -0.01250 -0.00093 0.16152 27 A11 0.04550 -0.03571 0.00000 0.19254 28 A12 0.01610 -0.02147 0.00141 0.30448 29 A13 0.00666 -0.01568 -0.00013 0.34422 30 A14 -0.00015 0.04971 0.00000 0.34437 31 A15 -0.00673 -0.02925 0.00000 0.34437 32 A16 0.00666 -0.01568 -0.00007 0.34439 33 A17 -0.00015 0.04971 0.00000 0.34441 34 A18 -0.00673 -0.02925 0.00000 0.34441 35 A19 -0.01561 0.02715 -0.00016 0.34448 36 A20 -0.04492 0.03525 -0.00019 0.34470 37 A21 0.11047 -0.10883 0.00000 0.34598 38 A22 -0.02158 0.01274 -0.00103 0.38243 39 A23 0.00004 -0.02650 0.00000 0.38467 40 A24 0.04287 -0.00549 0.00000 0.40673 41 A25 0.11047 -0.10883 -0.00092 0.41594 42 A26 -0.01561 0.02715 -0.00276 0.49384 43 A27 -0.04492 0.03525 0.000001000.00000 44 A28 0.00004 -0.02650 0.000001000.00000 45 A29 0.04287 -0.00549 0.000001000.00000 46 A30 -0.02158 0.01274 0.000001000.00000 47 D1 0.01638 -0.00676 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00369 0.00488 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01638 0.00676 0.000001000.00000 52 D6 -0.01270 0.01163 0.000001000.00000 53 D7 0.01270 -0.01163 0.000001000.00000 54 D8 -0.00368 -0.00488 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00615 0.01232 0.000001000.00000 57 D11 -0.00406 0.00586 0.000001000.00000 58 D12 0.16379 -0.12768 0.000001000.00000 59 D13 0.16589 -0.13415 0.000001000.00000 60 D14 0.05512 -0.03827 0.000001000.00000 61 D15 0.05722 -0.04474 0.000001000.00000 62 D16 -0.05513 0.03827 0.000001000.00000 63 D17 -0.05722 0.04474 0.000001000.00000 64 D18 -0.16379 0.12769 0.000001000.00000 65 D19 -0.16589 0.13415 0.000001000.00000 66 D20 0.00615 -0.01232 0.000001000.00000 67 D21 0.00406 -0.00586 0.000001000.00000 68 D22 0.00624 -0.03245 0.000001000.00000 69 D23 -0.16408 0.12133 0.000001000.00000 70 D24 -0.05452 0.05488 0.000001000.00000 71 D25 0.00703 -0.02307 0.000001000.00000 72 D26 -0.16329 0.13071 0.000001000.00000 73 D27 -0.05373 0.06426 0.000001000.00000 74 D28 0.05453 -0.05488 0.000001000.00000 75 D29 -0.00624 0.03245 0.000001000.00000 76 D30 0.16408 -0.12133 0.000001000.00000 77 D31 0.05374 -0.06426 0.000001000.00000 78 D32 -0.00703 0.02307 0.000001000.00000 79 D33 0.16329 -0.13071 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00374 0.00068 0.000001000.00000 82 D36 -0.01277 0.00691 0.000001000.00000 83 D37 -0.00375 -0.00068 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01652 0.00623 0.000001000.00000 86 D40 0.01277 -0.00691 0.000001000.00000 87 D41 0.01652 -0.00623 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.592041483D-06 Lambda=-6.34763244D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446422 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R2 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R3 3.99006 0.00138 0.00000 0.00967 0.00967 3.99973 R4 2.61474 -0.00010 0.00000 -0.00016 -0.00016 2.61457 R5 2.03003 -0.00004 0.00000 -0.00018 -0.00018 2.02985 R6 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R7 2.61474 -0.00010 0.00000 -0.00016 -0.00016 2.61457 R8 2.03463 -0.00030 0.00000 0.00082 0.00082 2.03544 R9 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 R10 2.03463 -0.00030 0.00000 0.00082 0.00082 2.03544 R11 2.61351 -0.00135 0.00000 -0.00187 -0.00187 2.61164 R12 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R13 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R14 4.00379 0.00231 0.00000 0.00835 0.00835 4.01214 R15 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.99772 0.00006 0.00000 -0.00003 -0.00003 1.99769 A2 1.60752 -0.00028 0.00000 0.00318 0.00318 1.61070 A3 2.06943 0.00004 0.00000 0.00230 0.00229 2.07172 A4 1.76620 0.00021 0.00000 -0.00380 -0.00380 1.76240 A5 2.08633 -0.00009 0.00000 -0.00230 -0.00231 2.08402 A6 1.81033 0.00004 0.00000 0.00103 0.00103 1.81136 A7 1.76620 0.00021 0.00000 -0.00380 -0.00380 1.76240 A8 1.60752 -0.00028 0.00000 0.00318 0.00318 1.61070 A9 1.81033 0.00004 0.00000 0.00103 0.00103 1.81136 A10 1.99772 0.00006 0.00000 -0.00003 -0.00003 1.99769 A11 2.08633 -0.00009 0.00000 -0.00230 -0.00231 2.08402 A12 2.06943 0.00004 0.00000 0.00230 0.00229 2.07172 A13 2.05137 -0.00034 0.00000 0.00014 0.00014 2.05151 A14 2.11473 0.00069 0.00000 -0.00016 -0.00016 2.11457 A15 2.05104 -0.00034 0.00000 0.00145 0.00145 2.05249 A16 2.05137 -0.00034 0.00000 0.00014 0.00014 2.05151 A17 2.11473 0.00069 0.00000 -0.00016 -0.00016 2.11457 A18 2.05104 -0.00034 0.00000 0.00145 0.00145 2.05249 A19 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A20 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A21 1.80774 -0.00002 0.00000 0.00145 0.00145 1.80919 A22 1.99915 0.00007 0.00000 0.00001 0.00002 1.99917 A23 1.60625 -0.00045 0.00000 -0.00410 -0.00410 1.60215 A24 1.76201 0.00034 0.00000 0.00275 0.00275 1.76476 A25 1.80774 -0.00002 0.00000 0.00145 0.00145 1.80919 A26 2.07126 0.00010 0.00000 0.00023 0.00023 2.07149 A27 2.08738 -0.00010 0.00000 -0.00041 -0.00041 2.08697 A28 1.60625 -0.00045 0.00000 -0.00410 -0.00410 1.60215 A29 1.76201 0.00034 0.00000 0.00275 0.00275 1.76476 A30 1.99915 0.00007 0.00000 0.00001 0.00002 1.99917 D1 2.01492 0.00002 0.00000 0.00021 0.00021 2.01512 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09623 0.00003 0.00000 -0.00356 -0.00356 -2.09979 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01492 -0.00002 0.00000 -0.00021 -0.00021 -2.01512 D6 2.17204 0.00001 0.00000 -0.00377 -0.00377 2.16828 D7 -2.17204 -0.00001 0.00000 0.00377 0.00377 -2.16828 D8 2.09622 -0.00003 0.00000 0.00356 0.00356 2.09979 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91195 0.00003 0.00000 0.01220 0.01220 -2.89974 D11 0.62153 0.00010 0.00000 0.00780 0.00780 0.62933 D12 -0.32428 0.00007 0.00000 0.01213 0.01213 -0.31215 D13 -3.07399 0.00014 0.00000 0.00774 0.00773 -3.06625 D14 1.62350 0.00032 0.00000 0.00700 0.00700 1.63050 D15 -1.12621 0.00039 0.00000 0.00260 0.00260 -1.12361 D16 -1.62350 -0.00032 0.00000 -0.00700 -0.00700 -1.63050 D17 1.12621 -0.00039 0.00000 -0.00260 -0.00260 1.12361 D18 0.32428 -0.00007 0.00000 -0.01213 -0.01213 0.31215 D19 3.07399 -0.00014 0.00000 -0.00774 -0.00773 3.06625 D20 2.91195 -0.00003 0.00000 -0.01220 -0.01220 2.89974 D21 -0.62153 -0.00010 0.00000 -0.00780 -0.00780 -0.62933 D22 0.62042 -0.00010 0.00000 -0.00154 -0.00154 0.61888 D23 -3.06613 0.00006 0.00000 -0.00186 -0.00186 -3.06799 D24 -1.12489 0.00042 0.00000 0.00239 0.00239 -1.12250 D25 -2.91299 -0.00016 0.00000 0.00258 0.00258 -2.91041 D26 -0.31635 0.00000 0.00000 0.00225 0.00226 -0.31409 D27 1.62489 0.00035 0.00000 0.00651 0.00651 1.63139 D28 1.12489 -0.00042 0.00000 -0.00239 -0.00239 1.12250 D29 -0.62042 0.00010 0.00000 0.00154 0.00154 -0.61888 D30 3.06613 -0.00006 0.00000 0.00186 0.00186 3.06799 D31 -1.62489 -0.00035 0.00000 -0.00651 -0.00651 -1.63139 D32 2.91299 0.00016 0.00000 -0.00258 -0.00258 2.91041 D33 0.31635 0.00000 0.00000 -0.00225 -0.00226 0.31409 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09729 -0.00003 0.00000 -0.00073 -0.00073 2.09656 D36 -2.17037 -0.00002 0.00000 -0.00130 -0.00130 -2.17167 D37 -2.09729 0.00003 0.00000 0.00072 0.00073 -2.09656 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01553 0.00001 0.00000 -0.00057 -0.00058 2.01496 D40 2.17037 0.00002 0.00000 0.00130 0.00130 2.17167 D41 -2.01553 -0.00001 0.00000 0.00057 0.00057 -2.01496 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.018246 0.001800 NO RMS Displacement 0.004463 0.001200 NO Predicted change in Energy=-2.898390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151256 -0.253771 0.031560 2 1 0 -0.042073 0.072063 1.037083 3 1 0 1.147266 -0.053368 -0.317155 4 6 0 -0.902093 1.386603 -0.792750 5 1 0 -0.109687 1.904078 -1.300798 6 1 0 -1.138090 1.778881 0.179382 7 6 0 -1.909669 0.793263 -1.532353 8 1 0 -1.720790 0.613876 -2.577489 9 6 0 -0.528224 -1.358054 -0.451286 10 1 0 -0.166149 -1.807159 -1.360885 11 6 0 -2.897951 0.044016 -0.922505 12 1 0 -3.251414 0.347045 0.045713 13 1 0 -3.628567 -0.461340 -1.526103 14 6 0 -1.841335 -1.601445 -0.095637 15 1 0 -2.161274 -1.350622 0.898816 16 1 0 -2.365896 -2.427691 -0.537983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074532 0.000000 3 H 1.074151 1.806715 0.000000 4 C 2.116568 2.411626 2.549428 0.000000 5 H 2.549428 2.970949 2.525684 1.074151 0.000000 6 H 2.411626 2.202302 2.970950 1.074532 1.806715 7 C 2.790971 3.257306 3.396814 1.383573 2.127784 8 H 3.326335 4.022037 3.712153 2.110134 2.426977 9 C 1.383573 2.120570 2.127784 2.790971 3.396815 10 H 2.110134 3.049118 2.426977 3.326336 3.712154 11 C 3.208828 3.463640 4.091420 2.408905 3.373033 12 H 3.455335 3.370207 4.431748 2.702408 3.756048 13 H 4.093466 4.440426 4.943338 3.374368 4.245997 14 C 2.408905 2.705739 3.373033 3.208828 4.091420 15 H 2.702408 2.556201 3.756047 3.455334 4.431747 16 H 3.374368 3.758956 4.245997 4.093466 4.943338 6 7 8 9 10 6 H 0.000000 7 C 2.120570 0.000000 8 H 3.049117 1.077109 0.000000 9 C 3.257306 2.775835 3.135516 0.000000 10 H 4.022037 3.135516 3.123852 1.077109 0.000000 11 C 2.705739 1.382023 2.109365 2.793466 3.328929 12 H 2.556201 2.118887 3.048803 3.251174 4.017210 13 H 3.758956 2.128070 2.429221 3.401685 3.718450 14 C 3.463640 2.793466 3.328929 1.382023 2.109365 15 H 3.370205 3.251174 4.017210 2.118887 3.048802 16 H 4.440425 3.401685 3.718451 2.128070 2.429221 11 12 13 14 15 11 C 0.000000 12 H 1.074341 0.000000 13 H 1.074019 1.807301 0.000000 14 C 2.123132 2.409339 2.557396 0.000000 15 H 2.409340 2.190494 2.970523 1.074341 0.000000 16 H 2.557396 2.970522 2.537175 1.074019 1.807301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058284 -1.204446 0.179198 2 1 0 -1.101151 -1.279873 1.250222 3 1 0 -1.262842 -2.122353 -0.339842 4 6 0 1.058284 -1.204446 0.179199 5 1 0 1.262842 -2.122354 -0.339841 6 1 0 1.101150 -1.279873 1.250223 7 6 0 1.387918 0.000393 -0.415760 8 1 0 1.561926 -0.000158 -1.478721 9 6 0 -1.387918 0.000394 -0.415760 10 1 0 -1.561926 -0.000156 -1.478721 11 6 0 1.061566 1.204456 0.178978 12 1 0 1.095248 1.276321 1.250384 13 1 0 1.268588 2.123637 -0.336545 14 6 0 -1.061566 1.204457 0.178979 15 1 0 -1.095247 1.276320 1.250384 16 1 0 -1.268587 2.123638 -0.336544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430856 3.7927883 2.3976262 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2504067422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602722341 A.U. after 10 cycles Convg = 0.7893D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274484 -0.000377437 -0.000281850 2 1 -0.000436408 0.000325262 -0.000192446 3 1 0.000166933 -0.000124586 0.000178602 4 6 0.000461272 0.000888977 -0.000918231 5 1 -0.000081098 0.000261668 -0.000015500 6 1 0.000105277 -0.000518294 0.000231454 7 6 -0.000392147 -0.000831370 0.000961142 8 1 -0.000124189 0.000035880 0.000624689 9 6 -0.001211788 0.000445075 0.000319726 10 1 -0.000277140 0.000274083 0.000504991 11 6 -0.001162657 0.002082031 -0.001830047 12 1 0.000223258 -0.000269094 0.000221094 13 1 -0.000029029 -0.000093576 -0.000056627 14 6 0.001728734 -0.002420730 0.000432658 15 1 -0.000180620 0.000359848 -0.000094961 16 1 -0.000064882 -0.000037734 -0.000084695 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420730 RMS 0.000754157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001707076 RMS 0.000358980 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23464 0.00585 0.01319 0.01390 0.01996 Eigenvalues --- 0.02834 0.04031 0.04137 0.05296 0.06220 Eigenvalues --- 0.06255 0.06446 0.06633 0.06649 0.07373 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08658 Eigenvalues --- 0.09752 0.10034 0.14885 0.14886 0.16008 Eigenvalues --- 0.16321 0.19256 0.29429 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37839 0.38488 0.40681 Eigenvalues --- 0.41518 0.475971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 R9 R11 R7 1 0.60674 -0.54927 -0.17425 -0.17425 0.17101 R4 D26 D33 D23 D30 1 0.17101 0.14366 -0.14366 0.11670 -0.11669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00304 0.00294 0.00162 -0.23464 2 R2 -0.00412 0.00668 0.00000 0.00585 3 R3 0.58235 -0.54927 -0.00032 0.01319 4 R4 -0.05315 0.17101 0.00000 0.01390 5 R5 -0.00412 0.00668 0.00000 0.01996 6 R6 -0.00304 0.00294 0.00046 0.02834 7 R7 -0.05315 0.17101 0.00018 0.04031 8 R8 -0.00002 -0.02169 0.00000 0.04137 9 R9 0.05304 -0.17425 0.00000 0.05296 10 R10 -0.00002 -0.02169 0.00000 0.06220 11 R11 0.05304 -0.17425 0.00011 0.06255 12 R12 0.00298 0.00313 0.00000 0.06446 13 R13 0.00406 0.00428 0.00005 0.06633 14 R14 -0.58345 0.60674 0.00000 0.06649 15 R15 0.00298 0.00313 0.00021 0.07373 16 R16 0.00406 0.00428 0.00000 0.07867 17 A1 0.02194 -0.01427 -0.00004 0.08209 18 A2 -0.00085 0.02094 0.00000 0.08277 19 A3 0.01638 -0.01228 -0.00035 0.08318 20 A4 -0.04330 0.02289 0.00000 0.08658 21 A5 0.04523 -0.04587 0.00004 0.09752 22 A6 -0.10952 0.09124 -0.00019 0.10034 23 A7 -0.04330 0.02289 0.00000 0.14885 24 A8 -0.00085 0.02094 -0.00003 0.14886 25 A9 -0.10952 0.09124 0.00000 0.16008 26 A10 0.02194 -0.01427 -0.00023 0.16321 27 A11 0.04523 -0.04587 0.00000 0.19256 28 A12 0.01638 -0.01228 0.00164 0.29429 29 A13 0.00666 -0.01850 0.00006 0.34423 30 A14 -0.00003 0.05513 0.00000 0.34437 31 A15 -0.00673 -0.02559 0.00000 0.34437 32 A16 0.00666 -0.01850 0.00000 0.34439 33 A17 -0.00003 0.05513 0.00000 0.34441 34 A18 -0.00673 -0.02559 0.00000 0.34441 35 A19 -0.01544 0.02886 -0.00001 0.34448 36 A20 -0.04521 0.03531 0.00011 0.34477 37 A21 0.11018 -0.10420 0.00000 0.34598 38 A22 -0.02152 0.01299 -0.00177 0.37839 39 A23 0.00034 -0.04684 0.00000 0.38488 40 A24 0.04289 0.00542 0.00000 0.40681 41 A25 0.11018 -0.10420 0.00002 0.41518 42 A26 -0.01544 0.02886 -0.00150 0.47597 43 A27 -0.04521 0.03531 0.000001000.00000 44 A28 0.00034 -0.04684 0.000001000.00000 45 A29 0.04289 0.00542 0.000001000.00000 46 A30 -0.02152 0.01299 0.000001000.00000 47 D1 0.01644 -0.00664 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00389 -0.01088 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01644 0.00664 0.000001000.00000 52 D6 -0.01256 -0.00424 0.000001000.00000 53 D7 0.01256 0.00424 0.000001000.00000 54 D8 -0.00388 0.01088 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00641 0.06880 0.000001000.00000 57 D11 -0.00467 0.04338 0.000001000.00000 58 D12 0.16360 -0.07706 0.000001000.00000 59 D13 0.16534 -0.10248 0.000001000.00000 60 D14 0.05479 -0.00679 0.000001000.00000 61 D15 0.05653 -0.03221 0.000001000.00000 62 D16 -0.05479 0.00679 0.000001000.00000 63 D17 -0.05653 0.03221 0.000001000.00000 64 D18 -0.16360 0.07706 0.000001000.00000 65 D19 -0.16534 0.10249 0.000001000.00000 66 D20 0.00641 -0.06880 0.000001000.00000 67 D21 0.00467 -0.04338 0.000001000.00000 68 D22 0.00577 -0.04105 0.000001000.00000 69 D23 -0.16450 0.11670 0.000001000.00000 70 D24 -0.05516 0.06706 0.000001000.00000 71 D25 0.00688 -0.01408 0.000001000.00000 72 D26 -0.16338 0.14366 0.000001000.00000 73 D27 -0.05405 0.09403 0.000001000.00000 74 D28 0.05517 -0.06706 0.000001000.00000 75 D29 -0.00576 0.04105 0.000001000.00000 76 D30 0.16450 -0.11669 0.000001000.00000 77 D31 0.05405 -0.09403 0.000001000.00000 78 D32 -0.00688 0.01408 0.000001000.00000 79 D33 0.16338 -0.14366 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00351 -0.00235 0.000001000.00000 82 D36 -0.01301 0.00080 0.000001000.00000 83 D37 -0.00351 0.00234 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01652 0.00315 0.000001000.00000 86 D40 0.01301 -0.00080 0.000001000.00000 87 D41 0.01652 -0.00315 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.123801164D-05 Lambda=-4.10834540D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211174 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R2 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R3 3.99973 0.00030 0.00000 0.01263 0.01263 4.01236 R4 2.61457 0.00032 0.00000 -0.00091 -0.00091 2.61366 R5 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R6 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R7 2.61457 0.00032 0.00000 -0.00091 -0.00091 2.61366 R8 2.03544 -0.00063 0.00000 -0.00084 -0.00084 2.03460 R9 2.61164 -0.00057 0.00000 0.00078 0.00078 2.61242 R10 2.03544 -0.00063 0.00000 -0.00084 -0.00084 2.03460 R11 2.61164 -0.00057 0.00000 0.00078 0.00078 2.61242 R12 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R13 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 R14 4.01214 0.00171 0.00000 0.00216 0.00216 4.01430 R15 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R16 2.02960 0.00010 0.00000 0.00017 0.00017 2.02977 A1 1.99769 0.00005 0.00000 0.00125 0.00124 1.99894 A2 1.61070 -0.00038 0.00000 -0.00165 -0.00164 1.60906 A3 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A4 1.76240 0.00029 0.00000 -0.00272 -0.00272 1.75968 A5 2.08402 0.00005 0.00000 0.00133 0.00131 2.08533 A6 1.81136 -0.00012 0.00000 -0.00367 -0.00366 1.80770 A7 1.76240 0.00029 0.00000 -0.00272 -0.00272 1.75968 A8 1.61070 -0.00038 0.00000 -0.00165 -0.00164 1.60906 A9 1.81136 -0.00012 0.00000 -0.00367 -0.00366 1.80770 A10 1.99769 0.00005 0.00000 0.00125 0.00124 1.99894 A11 2.08402 0.00005 0.00000 0.00133 0.00131 2.08533 A12 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A13 2.05151 -0.00057 0.00000 -0.00099 -0.00100 2.05051 A14 2.11457 0.00121 0.00000 0.00419 0.00418 2.11876 A15 2.05249 -0.00057 0.00000 -0.00023 -0.00025 2.05224 A16 2.05151 -0.00057 0.00000 -0.00099 -0.00100 2.05051 A17 2.11457 0.00121 0.00000 0.00419 0.00418 2.11876 A18 2.05249 -0.00057 0.00000 -0.00023 -0.00025 2.05224 A19 2.07149 0.00010 0.00000 0.00035 0.00034 2.07183 A20 2.08697 0.00006 0.00000 0.00127 0.00126 2.08823 A21 1.80919 -0.00031 0.00000 -0.00177 -0.00176 1.80743 A22 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 A23 1.60215 -0.00031 0.00000 -0.00309 -0.00309 1.59906 A24 1.76476 0.00026 0.00000 0.00062 0.00062 1.76539 A25 1.80919 -0.00031 0.00000 -0.00177 -0.00176 1.80743 A26 2.07149 0.00010 0.00000 0.00034 0.00034 2.07183 A27 2.08697 0.00006 0.00000 0.00127 0.00126 2.08823 A28 1.60215 -0.00031 0.00000 -0.00309 -0.00309 1.59906 A29 1.76476 0.00026 0.00000 0.00062 0.00062 1.76539 A30 1.99917 0.00003 0.00000 0.00055 0.00055 1.99972 D1 2.01512 0.00000 0.00000 0.00053 0.00053 2.01565 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09979 0.00013 0.00000 -0.00064 -0.00064 -2.10043 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01512 0.00000 0.00000 -0.00053 -0.00053 -2.01565 D6 2.16828 0.00013 0.00000 -0.00117 -0.00117 2.16711 D7 -2.16828 -0.00013 0.00000 0.00117 0.00117 -2.16711 D8 2.09979 -0.00013 0.00000 0.00064 0.00064 2.10043 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.89974 -0.00031 0.00000 0.00205 0.00205 -2.89769 D11 0.62933 -0.00034 0.00000 -0.00638 -0.00639 0.62295 D12 -0.31215 -0.00009 0.00000 0.01093 0.01093 -0.30122 D13 -3.06625 -0.00012 0.00000 0.00249 0.00249 -3.06376 D14 1.63050 0.00021 0.00000 0.00561 0.00561 1.63611 D15 -1.12361 0.00018 0.00000 -0.00282 -0.00283 -1.12643 D16 -1.63050 -0.00021 0.00000 -0.00561 -0.00561 -1.63611 D17 1.12361 -0.00018 0.00000 0.00282 0.00283 1.12644 D18 0.31215 0.00009 0.00000 -0.01093 -0.01093 0.30122 D19 3.06625 0.00012 0.00000 -0.00249 -0.00249 3.06376 D20 2.89974 0.00031 0.00000 -0.00205 -0.00205 2.89770 D21 -0.62933 0.00034 0.00000 0.00638 0.00639 -0.62295 D22 0.61888 -0.00024 0.00000 -0.00840 -0.00841 0.61047 D23 -3.06799 0.00015 0.00000 -0.00394 -0.00394 -3.07193 D24 -1.12250 0.00028 0.00000 -0.00379 -0.00380 -1.12630 D25 -2.91041 -0.00021 0.00000 -0.00013 -0.00012 -2.91053 D26 -0.31409 0.00018 0.00000 0.00434 0.00434 -0.30975 D27 1.63139 0.00031 0.00000 0.00448 0.00449 1.63588 D28 1.12250 -0.00028 0.00000 0.00380 0.00380 1.12630 D29 -0.61888 0.00024 0.00000 0.00841 0.00841 -0.61047 D30 3.06799 -0.00015 0.00000 0.00394 0.00394 3.07193 D31 -1.63139 -0.00031 0.00000 -0.00448 -0.00449 -1.63588 D32 2.91041 0.00021 0.00000 0.00013 0.00012 2.91054 D33 0.31409 -0.00018 0.00000 -0.00434 -0.00434 0.30975 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09656 -0.00004 0.00000 -0.00088 -0.00087 2.09569 D36 -2.17167 -0.00005 0.00000 -0.00095 -0.00095 -2.17262 D37 -2.09656 0.00004 0.00000 0.00088 0.00087 -2.09569 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01496 -0.00001 0.00000 -0.00008 -0.00008 2.01488 D40 2.17167 0.00005 0.00000 0.00095 0.00095 2.17262 D41 -2.01496 0.00001 0.00000 0.00008 0.00008 -2.01488 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.006515 0.001800 NO RMS Displacement 0.002113 0.001200 NO Predicted change in Energy=-1.495215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153780 -0.255638 0.033201 2 1 0 -0.039198 0.072358 1.038040 3 1 0 1.148518 -0.053870 -0.318523 4 6 0 -0.902895 1.389917 -0.793712 5 1 0 -0.108913 1.904320 -1.302538 6 1 0 -1.136783 1.781617 0.179114 7 6 0 -1.909001 0.792231 -1.530913 8 1 0 -1.721386 0.616014 -2.576358 9 6 0 -0.529241 -1.356461 -0.451164 10 1 0 -0.165240 -1.807367 -1.358575 11 6 0 -2.899494 0.043424 -0.923179 12 1 0 -3.251794 0.343597 0.046387 13 1 0 -3.630129 -0.461377 -1.527375 14 6 0 -1.842309 -1.602923 -0.095864 15 1 0 -2.164386 -1.349813 0.897352 16 1 0 -2.366220 -2.429656 -0.538283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074487 0.000000 3 H 1.074208 1.807448 0.000000 4 C 2.123252 2.416040 2.553160 0.000000 5 H 2.553160 2.973088 2.526644 1.074208 0.000000 6 H 2.416040 2.205451 2.973089 1.074487 1.807448 7 C 2.792767 3.257898 3.396204 1.383091 2.128195 8 H 3.329538 4.023579 3.712535 2.108715 2.425370 9 C 1.383091 2.121178 2.128195 2.792767 3.396205 10 H 2.108715 3.048445 2.425370 3.329539 3.712537 11 C 3.213500 3.468214 4.094078 2.411681 3.375528 12 H 3.457917 3.373087 4.433270 2.705157 3.759409 13 H 4.098255 4.445336 4.945994 3.376885 4.248063 14 C 2.411681 2.709891 3.375527 3.213499 4.094078 15 H 2.705156 2.561013 3.759408 3.457915 4.433268 16 H 3.376885 3.762964 4.248063 4.098255 4.945995 6 7 8 9 10 6 H 0.000000 7 C 2.121178 0.000000 8 H 3.048445 1.076665 0.000000 9 C 3.257897 2.772449 3.135015 0.000000 10 H 4.023579 3.135014 3.126877 1.076665 0.000000 11 C 2.709891 1.382435 2.109217 2.792951 3.330337 12 H 2.561013 2.119490 3.048795 3.248084 4.015891 13 H 3.762964 2.129278 2.429905 3.402192 3.720973 14 C 3.468211 2.792951 3.330338 1.382435 2.109217 15 H 3.373083 3.248083 4.015891 2.119490 3.048795 16 H 4.445334 3.402193 3.720976 2.129279 2.429905 11 12 13 14 15 11 C 0.000000 12 H 1.074373 0.000000 13 H 1.074107 1.807718 0.000000 14 C 2.124276 2.407452 2.559033 0.000000 15 H 2.407452 2.185002 2.969347 1.074373 0.000000 16 H 2.559033 2.969345 2.539664 1.074107 1.807719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061627 -1.205700 0.179199 2 1 0 -1.102727 -1.282712 1.250134 3 1 0 -1.263323 -2.123095 -0.341981 4 6 0 1.061625 -1.205701 0.179200 5 1 0 1.263321 -2.123097 -0.341978 6 1 0 1.102724 -1.282711 1.250136 7 6 0 1.386225 0.000288 -0.415078 8 1 0 1.563439 -0.000848 -1.477058 9 6 0 -1.386224 0.000290 -0.415078 10 1 0 -1.563438 -0.000844 -1.477058 11 6 0 1.062139 1.205980 0.178558 12 1 0 1.092502 1.278281 1.250065 13 1 0 1.269833 2.124958 -0.337241 14 6 0 -1.062137 1.205981 0.178559 15 1 0 -1.092500 1.278281 1.250066 16 1 0 -1.269831 2.124960 -0.337238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358309 3.7906701 2.3941865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1582436094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602739961 A.U. after 10 cycles Convg = 0.4741D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636598 -0.000815227 -0.000369126 2 1 -0.000489032 0.000391193 -0.000252441 3 1 0.000092532 -0.000311993 0.000263942 4 6 -0.000164530 0.000432360 -0.000996044 5 1 -0.000296290 0.000293512 -0.000040340 6 1 0.000152835 -0.000608374 0.000249858 7 6 -0.000638478 0.000374463 0.000752882 8 1 0.000003917 -0.000273359 0.000340775 9 6 -0.000325198 -0.000113403 0.000998059 10 1 -0.000340978 0.000263755 0.000070872 11 6 -0.000360224 0.001567358 -0.001146307 12 1 0.000044088 -0.000030298 0.000019965 13 1 0.000098788 0.000050633 -0.000088472 14 6 0.001471630 -0.001285377 0.000287229 15 1 -0.000008869 0.000052141 -0.000021467 16 1 0.000123210 0.000012617 -0.000069383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567358 RMS 0.000542639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001589163 RMS 0.000299816 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22807 0.00585 0.00816 0.01394 0.01872 Eigenvalues --- 0.01989 0.04103 0.04115 0.05289 0.06233 Eigenvalues --- 0.06249 0.06436 0.06631 0.06846 0.07364 Eigenvalues --- 0.07866 0.08200 0.08273 0.08338 0.08659 Eigenvalues --- 0.09717 0.10054 0.14934 0.14943 0.15965 Eigenvalues --- 0.17076 0.19256 0.28364 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34451 Eigenvalues --- 0.34487 0.34598 0.37227 0.38483 0.40687 Eigenvalues --- 0.41562 0.471811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 R9 R11 R7 1 0.64531 -0.50256 -0.17484 -0.17484 0.16987 R4 D26 D33 A21 A25 1 0.16987 0.15387 -0.15387 -0.11697 -0.11697 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00299 0.00240 0.00095 -0.22807 2 R2 -0.00408 0.00642 0.00000 0.00585 3 R3 0.58325 -0.50256 0.00048 0.00816 4 R4 -0.05307 0.16987 0.00000 0.01394 5 R5 -0.00408 0.00642 -0.00045 0.01872 6 R6 -0.00299 0.00240 0.00000 0.01989 7 R7 -0.05307 0.16987 -0.00008 0.04103 8 R8 0.00001 -0.02096 0.00000 0.04115 9 R9 0.05313 -0.17484 0.00000 0.05289 10 R10 0.00001 -0.02096 0.00000 0.06233 11 R11 0.05313 -0.17484 -0.00007 0.06249 12 R12 0.00303 0.00246 0.00000 0.06436 13 R13 0.00411 0.00376 0.00000 0.06631 14 R14 -0.58266 0.64531 -0.00021 0.06846 15 R15 0.00303 0.00246 -0.00011 0.07364 16 R16 0.00411 0.00376 0.00000 0.07866 17 A1 0.02161 -0.00820 0.00017 0.08200 18 A2 -0.00013 0.01884 0.00000 0.08273 19 A3 0.01588 -0.00242 0.00029 0.08338 20 A4 -0.04327 0.00505 0.00000 0.08659 21 A5 0.04465 -0.04235 0.00008 0.09717 22 A6 -0.11005 0.07715 0.00009 0.10054 23 A7 -0.04327 0.00505 0.00000 0.14934 24 A8 -0.00013 0.01884 -0.00004 0.14943 25 A9 -0.11004 0.07715 0.00000 0.15965 26 A10 0.02161 -0.00820 -0.00094 0.17076 27 A11 0.04465 -0.04235 0.00000 0.19256 28 A12 0.01588 -0.00242 0.00108 0.28364 29 A13 0.00673 -0.01830 -0.00003 0.34424 30 A14 0.00009 0.06000 0.00000 0.34437 31 A15 -0.00675 -0.02314 0.00000 0.34437 32 A16 0.00673 -0.01830 0.00001 0.34440 33 A17 0.00009 0.06000 0.00000 0.34441 34 A18 -0.00675 -0.02314 0.00000 0.34441 35 A19 -0.01509 0.03181 0.00004 0.34451 36 A20 -0.04503 0.04157 -0.00008 0.34487 37 A21 0.10965 -0.11697 0.00000 0.34598 38 A22 -0.02131 0.01853 -0.00069 0.37227 39 A23 0.00073 -0.05809 0.00000 0.38483 40 A24 0.04294 -0.00011 0.00000 0.40687 41 A25 0.10964 -0.11697 -0.00026 0.41562 42 A26 -0.01509 0.03181 -0.00194 0.47181 43 A27 -0.04503 0.04157 0.000001000.00000 44 A28 0.00073 -0.05809 0.000001000.00000 45 A29 0.04294 -0.00011 0.000001000.00000 46 A30 -0.02131 0.01853 0.000001000.00000 47 D1 0.01638 -0.00342 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00388 -0.01749 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01638 0.00341 0.000001000.00000 52 D6 -0.01250 -0.01407 0.000001000.00000 53 D7 0.01250 0.01407 0.000001000.00000 54 D8 -0.00388 0.01749 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00687 0.05983 0.000001000.00000 57 D11 -0.00566 0.01079 0.000001000.00000 58 D12 0.16349 -0.04826 0.000001000.00000 59 D13 0.16470 -0.09729 0.000001000.00000 60 D14 0.05408 -0.00826 0.000001000.00000 61 D15 0.05529 -0.05729 0.000001000.00000 62 D16 -0.05409 0.00826 0.000001000.00000 63 D17 -0.05530 0.05729 0.000001000.00000 64 D18 -0.16349 0.04826 0.000001000.00000 65 D19 -0.16470 0.09730 0.000001000.00000 66 D20 0.00687 -0.05983 0.000001000.00000 67 D21 0.00566 -0.01079 0.000001000.00000 68 D22 0.00508 -0.08696 0.000001000.00000 69 D23 -0.16532 0.10376 0.000001000.00000 70 D24 -0.05602 0.04107 0.000001000.00000 71 D25 0.00667 -0.03685 0.000001000.00000 72 D26 -0.16373 0.15387 0.000001000.00000 73 D27 -0.05443 0.09118 0.000001000.00000 74 D28 0.05602 -0.04106 0.000001000.00000 75 D29 -0.00508 0.08697 0.000001000.00000 76 D30 0.16532 -0.10376 0.000001000.00000 77 D31 0.05443 -0.09117 0.000001000.00000 78 D32 -0.00667 0.03686 0.000001000.00000 79 D33 0.16373 -0.15387 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00337 -0.00412 0.000001000.00000 82 D36 -0.01297 0.00143 0.000001000.00000 83 D37 -0.00337 0.00412 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01634 0.00555 0.000001000.00000 86 D40 0.01297 -0.00144 0.000001000.00000 87 D41 0.01634 -0.00556 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=3.955944864D-06 Lambda=-5.98195170D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427619 RMS(Int)= 0.00002579 Iteration 2 RMS(Cart)= 0.00001847 RMS(Int)= 0.00001994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R2 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R3 4.01236 0.00074 0.00000 0.03293 0.03293 4.04530 R4 2.61366 -0.00042 0.00000 -0.00389 -0.00389 2.60978 R5 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R6 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03013 R7 2.61366 -0.00042 0.00000 -0.00389 -0.00389 2.60978 R8 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R9 2.61242 -0.00087 0.00000 -0.00154 -0.00154 2.61088 R10 2.03460 -0.00029 0.00000 0.00031 0.00031 2.03491 R11 2.61242 -0.00087 0.00000 -0.00154 -0.00154 2.61088 R12 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R13 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 R14 4.01430 0.00159 0.00000 0.01897 0.01897 4.03327 R15 2.03027 0.00000 0.00000 -0.00011 -0.00011 2.03016 R16 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 A1 1.99894 0.00009 0.00000 0.00420 0.00413 2.00306 A2 1.60906 -0.00052 0.00000 -0.00890 -0.00888 1.60017 A3 2.07347 0.00003 0.00000 0.00488 0.00482 2.07829 A4 1.75968 0.00031 0.00000 -0.00579 -0.00579 1.75389 A5 2.08533 -0.00007 0.00000 0.00095 0.00089 2.08622 A6 1.80770 0.00012 0.00000 -0.00433 -0.00433 1.80337 A7 1.75968 0.00031 0.00000 -0.00579 -0.00579 1.75389 A8 1.60906 -0.00052 0.00000 -0.00890 -0.00888 1.60017 A9 1.80770 0.00012 0.00000 -0.00433 -0.00433 1.80337 A10 1.99894 0.00009 0.00000 0.00420 0.00413 2.00306 A11 2.08533 -0.00007 0.00000 0.00095 0.00089 2.08622 A12 2.07347 0.00003 0.00000 0.00488 0.00482 2.07829 A13 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05303 A14 2.11876 0.00037 0.00000 0.00017 0.00015 2.11890 A15 2.05224 -0.00025 0.00000 0.00178 0.00175 2.05399 A16 2.05051 -0.00015 0.00000 0.00255 0.00252 2.05303 A17 2.11876 0.00037 0.00000 0.00017 0.00015 2.11890 A18 2.05224 -0.00025 0.00000 0.00178 0.00175 2.05399 A19 2.07183 0.00004 0.00000 0.00080 0.00080 2.07263 A20 2.08823 -0.00009 0.00000 0.00017 0.00016 2.08839 A21 1.80743 -0.00001 0.00000 -0.00180 -0.00179 1.80564 A22 1.99972 0.00006 0.00000 0.00187 0.00187 2.00158 A23 1.59906 -0.00019 0.00000 -0.00331 -0.00331 1.59575 A24 1.76539 0.00020 0.00000 -0.00029 -0.00029 1.76509 A25 1.80743 -0.00001 0.00000 -0.00180 -0.00179 1.80564 A26 2.07183 0.00004 0.00000 0.00080 0.00080 2.07263 A27 2.08823 -0.00009 0.00000 0.00017 0.00016 2.08839 A28 1.59906 -0.00019 0.00000 -0.00331 -0.00331 1.59575 A29 1.76539 0.00020 0.00000 -0.00029 -0.00030 1.76509 A30 1.99972 0.00006 0.00000 0.00187 0.00187 2.00158 D1 2.01565 0.00001 0.00000 0.00149 0.00150 2.01714 D2 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -2.10043 0.00011 0.00000 -0.00162 -0.00162 -2.10205 D4 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -2.01565 -0.00001 0.00000 -0.00150 -0.00150 -2.01715 D6 2.16711 0.00010 0.00000 -0.00311 -0.00312 2.16398 D7 -2.16711 -0.00010 0.00000 0.00311 0.00311 -2.16400 D8 2.10043 -0.00011 0.00000 0.00161 0.00161 2.10204 D9 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 -2.89769 -0.00044 0.00000 -0.00352 -0.00354 -2.90123 D11 0.62295 -0.00026 0.00000 -0.01719 -0.01721 0.60574 D12 -0.30122 -0.00032 0.00000 0.01779 0.01781 -0.28341 D13 -3.06376 -0.00015 0.00000 0.00412 0.00413 -3.05963 D14 1.63611 0.00011 0.00000 0.00801 0.00802 1.64413 D15 -1.12643 0.00028 0.00000 -0.00566 -0.00565 -1.13209 D16 -1.63611 -0.00011 0.00000 -0.00801 -0.00802 -1.64413 D17 1.12644 -0.00028 0.00000 0.00566 0.00566 1.13209 D18 0.30122 0.00032 0.00000 -0.01779 -0.01780 0.28342 D19 3.06376 0.00015 0.00000 -0.00412 -0.00413 3.05963 D20 2.89770 0.00044 0.00000 0.00352 0.00354 2.90124 D21 -0.62295 0.00026 0.00000 0.01719 0.01722 -0.60573 D22 0.61047 0.00013 0.00000 -0.01167 -0.01167 0.59880 D23 -3.07193 0.00015 0.00000 -0.00538 -0.00538 -3.07731 D24 -1.12630 0.00035 0.00000 -0.00694 -0.00694 -1.13324 D25 -2.91053 -0.00003 0.00000 0.00217 0.00217 -2.90836 D26 -0.30975 0.00000 0.00000 0.00846 0.00846 -0.30129 D27 1.63588 0.00019 0.00000 0.00690 0.00690 1.64279 D28 1.12630 -0.00035 0.00000 0.00694 0.00694 1.13324 D29 -0.61047 -0.00013 0.00000 0.01167 0.01167 -0.59879 D30 3.07193 -0.00015 0.00000 0.00539 0.00539 3.07732 D31 -1.63588 -0.00019 0.00000 -0.00690 -0.00690 -1.64278 D32 2.91054 0.00003 0.00000 -0.00217 -0.00217 2.90837 D33 0.30975 0.00000 0.00000 -0.00846 -0.00846 0.30130 D34 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 2.09569 -0.00002 0.00000 -0.00045 -0.00045 2.09524 D36 -2.17262 0.00002 0.00000 0.00067 0.00067 -2.17195 D37 -2.09569 0.00002 0.00000 0.00044 0.00044 -2.09525 D38 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D39 2.01488 0.00004 0.00000 0.00111 0.00111 2.01599 D40 2.17262 -0.00002 0.00000 -0.00068 -0.00068 2.17194 D41 -2.01488 -0.00004 0.00000 -0.00112 -0.00112 -2.01600 D42 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.013832 0.001800 NO RMS Displacement 0.004280 0.001200 NO Predicted change in Energy=-2.804858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156668 -0.262957 0.037318 2 1 0 -0.041321 0.072329 1.038566 3 1 0 1.148780 -0.056823 -0.318225 4 6 0 -0.908682 1.396103 -0.796379 5 1 0 -0.111176 1.905300 -1.304208 6 1 0 -1.138084 1.780298 0.180291 7 6 0 -1.909760 0.793880 -1.532875 8 1 0 -1.725311 0.622475 -2.579850 9 6 0 -0.527593 -1.358563 -0.451242 10 1 0 -0.160887 -1.813806 -1.355587 11 6 0 -2.901196 0.047806 -0.925175 12 1 0 -3.250550 0.346083 0.045975 13 1 0 -3.631717 -0.457165 -1.528936 14 6 0 -1.839014 -1.606321 -0.093946 15 1 0 -2.161678 -1.349595 0.898087 16 1 0 -2.363170 -2.432670 -0.536204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074297 0.000000 3 H 1.073865 1.809393 0.000000 4 C 2.140678 2.423162 2.563742 0.000000 5 H 2.563741 2.975441 2.531714 1.073865 0.000000 6 H 2.423163 2.203789 2.975446 1.074297 1.809393 7 C 2.802237 3.259449 3.399078 1.381034 2.126604 8 H 3.342964 4.028824 3.719784 2.108591 2.424528 9 C 1.381035 2.122131 2.126604 2.802238 3.399081 10 H 2.108591 3.050208 2.424528 3.342967 3.719793 11 C 3.220792 3.469260 4.096540 2.409275 3.373153 12 H 3.461234 3.370361 4.432728 2.701194 3.756304 13 H 4.103989 4.445601 4.947650 3.374339 4.245698 14 C 2.409275 2.707795 3.373152 3.220789 4.096540 15 H 2.701191 2.556857 3.756302 3.461224 4.432719 16 H 3.374339 3.761104 4.245698 4.103990 4.947655 6 7 8 9 10 6 H 0.000000 7 C 2.122131 0.000000 8 H 3.050208 1.076828 0.000000 9 C 3.259445 2.777287 3.144840 0.000000 10 H 4.028824 3.144839 3.143519 1.076828 0.000000 11 C 2.707794 1.381619 2.109716 2.799371 3.340681 12 H 2.556859 2.119200 3.049214 3.250775 4.021879 13 H 3.761104 2.128442 2.429903 3.407276 3.730574 14 C 3.469251 2.799372 3.340686 1.381619 2.109716 15 H 3.370342 3.250772 4.021880 2.119199 3.049214 16 H 4.445593 3.407280 3.730585 2.128443 2.429904 11 12 13 14 15 11 C 0.000000 12 H 1.074313 0.000000 13 H 1.073864 1.808546 0.000000 14 C 2.134317 2.413274 2.567788 0.000000 15 H 2.413275 2.187935 2.974539 1.074313 0.000000 16 H 2.567787 2.974532 2.548989 1.073864 1.808546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070343 -1.204347 0.179824 2 1 0 -1.101900 -1.281376 1.250891 3 1 0 -1.265861 -2.121663 -0.343140 4 6 0 1.070336 -1.204352 0.179829 5 1 0 1.265853 -2.121671 -0.343129 6 1 0 1.101888 -1.281374 1.250897 7 6 0 1.388644 0.000130 -0.416123 8 1 0 1.571760 -0.000707 -1.477267 9 6 0 -1.388644 0.000139 -0.416124 10 1 0 -1.571759 -0.000692 -1.477268 11 6 0 1.067162 1.204922 0.178855 12 1 0 1.093973 1.275472 1.250514 13 1 0 1.274499 2.124013 -0.336379 14 6 0 -1.067155 1.204926 0.178860 15 1 0 -1.093962 1.275469 1.250520 16 1 0 -1.274490 2.124021 -0.336366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417172 3.7626660 2.3854318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9437424810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602761532 A.U. after 10 cycles Convg = 0.7218D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870672 -0.000503137 -0.001070108 2 1 -0.000407886 0.000165562 -0.000290385 3 1 0.000367301 -0.000285578 0.000576234 4 6 0.000466043 0.000126990 -0.001386722 5 1 -0.000258292 0.000688627 0.000086648 6 1 0.000034445 -0.000523228 0.000055756 7 6 -0.000074815 0.001383620 0.000605129 8 1 0.000197679 -0.000455709 0.000622789 9 6 0.000795007 0.000029087 0.001285828 10 1 -0.000493164 0.000620161 0.000082167 11 6 -0.000450522 -0.000784733 -0.000104116 12 1 -0.000107311 0.000053227 -0.000094840 13 1 -0.000117680 -0.000005318 -0.000027574 14 6 -0.000792321 -0.000252444 -0.000371606 15 1 0.000023639 -0.000150822 0.000007684 16 1 -0.000052795 -0.000106304 0.000023115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386722 RMS 0.000531165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001085037 RMS 0.000313489 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22627 0.00584 0.01020 0.01400 0.01450 Eigenvalues --- 0.01979 0.04095 0.04466 0.05272 0.06256 Eigenvalues --- 0.06273 0.06419 0.06597 0.06764 0.07345 Eigenvalues --- 0.07867 0.08204 0.08277 0.08289 0.08666 Eigenvalues --- 0.09700 0.10056 0.14996 0.15011 0.15912 Eigenvalues --- 0.17285 0.19220 0.28452 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34489 0.34598 0.37287 0.38511 0.40688 Eigenvalues --- 0.41806 0.472231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 R9 R11 R7 1 0.63215 -0.52371 -0.17380 -0.17380 0.17202 R4 D33 D26 A21 A25 1 0.17202 -0.14069 0.14069 -0.11931 -0.11930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00292 0.00254 -0.00055 -0.22627 2 R2 -0.00401 0.00645 0.00000 0.00584 3 R3 0.58422 -0.52371 -0.00002 0.01020 4 R4 -0.05298 0.17202 0.00000 0.01400 5 R5 -0.00401 0.00645 0.00031 0.01450 6 R6 -0.00293 0.00254 0.00000 0.01979 7 R7 -0.05298 0.17202 0.00000 0.04095 8 R8 0.00007 -0.02009 0.00041 0.04466 9 R9 0.05331 -0.17380 0.00000 0.05272 10 R10 0.00007 -0.02009 0.00000 0.06256 11 R11 0.05331 -0.17380 0.00009 0.06273 12 R12 0.00309 0.00237 0.00000 0.06419 13 R13 0.00418 0.00371 0.00000 0.06597 14 R14 -0.58136 0.63215 -0.00024 0.06764 15 R15 0.00309 0.00237 -0.00013 0.07345 16 R16 0.00418 0.00371 0.00000 0.07867 17 A1 0.02073 -0.00795 0.00023 0.08204 18 A2 0.00083 0.01832 0.00000 0.08277 19 A3 0.01457 -0.00483 0.00011 0.08289 20 A4 -0.04299 0.00602 0.00000 0.08666 21 A5 0.04346 -0.03838 -0.00008 0.09700 22 A6 -0.11083 0.07675 0.00000 0.10056 23 A7 -0.04299 0.00602 0.00000 0.14996 24 A8 0.00082 0.01832 0.00006 0.15011 25 A9 -0.11083 0.07675 0.00000 0.15912 26 A10 0.02073 -0.00795 -0.00043 0.17285 27 A11 0.04346 -0.03838 0.00000 0.19220 28 A12 0.01457 -0.00483 0.00174 0.28452 29 A13 0.00692 -0.01797 -0.00005 0.34424 30 A14 0.00025 0.05472 0.00000 0.34437 31 A15 -0.00689 -0.02393 0.00000 0.34437 32 A16 0.00692 -0.01797 0.00003 0.34440 33 A17 0.00025 0.05472 0.00000 0.34441 34 A18 -0.00689 -0.02393 0.00000 0.34441 35 A19 -0.01473 0.03079 -0.00023 0.34461 36 A20 -0.04471 0.04240 0.00006 0.34489 37 A21 0.10898 -0.11931 0.00000 0.34598 38 A22 -0.02106 0.01854 -0.00133 0.37287 39 A23 0.00147 -0.05221 0.00000 0.38511 40 A24 0.04291 -0.00502 0.00000 0.40688 41 A25 0.10898 -0.11930 0.00155 0.41806 42 A26 -0.01473 0.03079 -0.00070 0.47223 43 A27 -0.04471 0.04240 0.000001000.00000 44 A28 0.00147 -0.05221 0.000001000.00000 45 A29 0.04291 -0.00502 0.000001000.00000 46 A30 -0.02106 0.01854 0.000001000.00000 47 D1 0.01620 -0.00339 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00377 -0.01362 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01620 0.00339 0.000001000.00000 52 D6 -0.01243 -0.01022 0.000001000.00000 53 D7 0.01243 0.01023 0.000001000.00000 54 D8 -0.00377 0.01362 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00757 0.03631 0.000001000.00000 57 D11 -0.00704 0.00253 0.000001000.00000 58 D12 0.16341 -0.07310 0.000001000.00000 59 D13 0.16394 -0.10687 0.000001000.00000 60 D14 0.05351 -0.03027 0.000001000.00000 61 D15 0.05404 -0.06405 0.000001000.00000 62 D16 -0.05351 0.03027 0.000001000.00000 63 D17 -0.05404 0.06404 0.000001000.00000 64 D18 -0.16342 0.07309 0.000001000.00000 65 D19 -0.16394 0.10687 0.000001000.00000 66 D20 0.00756 -0.03631 0.000001000.00000 67 D21 0.00704 -0.00253 0.000001000.00000 68 D22 0.00403 -0.08713 0.000001000.00000 69 D23 -0.16655 0.10569 0.000001000.00000 70 D24 -0.05765 0.03564 0.000001000.00000 71 D25 0.00627 -0.05213 0.000001000.00000 72 D26 -0.16430 0.14069 0.000001000.00000 73 D27 -0.05541 0.07064 0.000001000.00000 74 D28 0.05765 -0.03564 0.000001000.00000 75 D29 -0.00403 0.08713 0.000001000.00000 76 D30 0.16655 -0.10569 0.000001000.00000 77 D31 0.05541 -0.07064 0.000001000.00000 78 D32 -0.00627 0.05213 0.000001000.00000 79 D33 0.16431 -0.14069 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00331 -0.00306 0.000001000.00000 82 D36 -0.01276 0.00336 0.000001000.00000 83 D37 -0.00331 0.00306 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01606 0.00642 0.000001000.00000 86 D40 0.01276 -0.00336 0.000001000.00000 87 D41 0.01606 -0.00641 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=1.326441389D-06 Lambda=-3.59019250D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260054 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R2 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R3 4.04530 0.00070 0.00000 0.00344 0.00344 4.04874 R4 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60987 R5 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R6 2.03013 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R7 2.60978 -0.00020 0.00000 0.00009 0.00009 2.60987 R8 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R9 2.61088 0.00077 0.00000 0.00102 0.00102 2.61191 R10 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R11 2.61088 0.00077 0.00000 0.00102 0.00102 2.61191 R12 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R13 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 R14 4.03327 -0.00008 0.00000 0.00312 0.00312 4.03640 R15 2.03016 -0.00004 0.00000 -0.00009 -0.00009 2.03007 R16 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 A1 2.00306 -0.00003 0.00000 0.00008 0.00009 2.00315 A2 1.60017 -0.00027 0.00000 -0.00221 -0.00221 1.59796 A3 2.07829 -0.00013 0.00000 -0.00108 -0.00109 2.07720 A4 1.75389 0.00050 0.00000 0.00191 0.00191 1.75580 A5 2.08622 0.00013 0.00000 0.00213 0.00213 2.08835 A6 1.80337 -0.00018 0.00000 -0.00213 -0.00212 1.80125 A7 1.75389 0.00050 0.00000 0.00191 0.00191 1.75579 A8 1.60017 -0.00027 0.00000 -0.00221 -0.00221 1.59796 A9 1.80337 -0.00018 0.00000 -0.00213 -0.00212 1.80124 A10 2.00306 -0.00003 0.00000 0.00008 0.00009 2.00315 A11 2.08622 0.00013 0.00000 0.00213 0.00213 2.08835 A12 2.07829 -0.00013 0.00000 -0.00108 -0.00109 2.07720 A13 2.05303 -0.00058 0.00000 -0.00139 -0.00139 2.05164 A14 2.11890 0.00109 0.00000 0.00286 0.00286 2.12177 A15 2.05399 -0.00054 0.00000 -0.00175 -0.00175 2.05224 A16 2.05303 -0.00058 0.00000 -0.00139 -0.00139 2.05164 A17 2.11890 0.00109 0.00000 0.00286 0.00286 2.12177 A18 2.05399 -0.00054 0.00000 -0.00175 -0.00175 2.05224 A19 2.07263 0.00000 0.00000 0.00054 0.00054 2.07317 A20 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A21 1.80564 -0.00012 0.00000 -0.00215 -0.00215 1.80349 A22 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 A23 1.59575 0.00003 0.00000 0.00073 0.00073 1.59649 A24 1.76509 0.00015 0.00000 -0.00208 -0.00208 1.76301 A25 1.80564 -0.00012 0.00000 -0.00215 -0.00215 1.80349 A26 2.07263 0.00000 0.00000 0.00054 0.00054 2.07317 A27 2.08839 0.00002 0.00000 0.00087 0.00086 2.08925 A28 1.59575 0.00003 0.00000 0.00073 0.00073 1.59649 A29 1.76509 0.00015 0.00000 -0.00208 -0.00208 1.76301 A30 2.00158 -0.00005 0.00000 0.00045 0.00045 2.00203 D1 2.01714 -0.00003 0.00000 -0.00017 -0.00017 2.01697 D2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -2.10205 0.00025 0.00000 0.00214 0.00214 -2.09992 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -2.01715 0.00003 0.00000 0.00017 0.00017 -2.01699 D6 2.16398 0.00028 0.00000 0.00231 0.00230 2.16629 D7 -2.16400 -0.00028 0.00000 -0.00231 -0.00231 -2.16630 D8 2.10204 -0.00025 0.00000 -0.00214 -0.00214 2.09990 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 -2.90123 -0.00042 0.00000 -0.00841 -0.00841 -2.90964 D11 0.60574 -0.00018 0.00000 -0.00716 -0.00716 0.59858 D12 -0.28341 -0.00050 0.00000 -0.00602 -0.00602 -0.28943 D13 -3.05963 -0.00026 0.00000 -0.00476 -0.00476 -3.06439 D14 1.64413 0.00006 0.00000 -0.00414 -0.00414 1.63999 D15 -1.13209 0.00030 0.00000 -0.00288 -0.00288 -1.13497 D16 -1.64413 -0.00006 0.00000 0.00414 0.00414 -1.63999 D17 1.13209 -0.00030 0.00000 0.00288 0.00288 1.13498 D18 0.28342 0.00050 0.00000 0.00602 0.00602 0.28943 D19 3.05963 0.00026 0.00000 0.00476 0.00476 3.06440 D20 2.90124 0.00042 0.00000 0.00841 0.00841 2.90965 D21 -0.60573 0.00018 0.00000 0.00716 0.00716 -0.59858 D22 0.59880 0.00023 0.00000 -0.00310 -0.00310 0.59570 D23 -3.07731 0.00015 0.00000 0.00082 0.00082 -3.07649 D24 -1.13324 0.00027 0.00000 -0.00287 -0.00287 -1.13611 D25 -2.90836 -0.00002 0.00000 -0.00428 -0.00428 -2.91264 D26 -0.30129 -0.00010 0.00000 -0.00036 -0.00036 -0.30165 D27 1.64279 0.00002 0.00000 -0.00405 -0.00405 1.63873 D28 1.13324 -0.00027 0.00000 0.00287 0.00287 1.13611 D29 -0.59879 -0.00023 0.00000 0.00310 0.00310 -0.59570 D30 3.07732 -0.00015 0.00000 -0.00082 -0.00082 3.07650 D31 -1.64278 -0.00002 0.00000 0.00405 0.00405 -1.63873 D32 2.90837 0.00002 0.00000 0.00428 0.00428 2.91265 D33 0.30130 0.00010 0.00000 0.00036 0.00036 0.30165 D34 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 2.09524 -0.00001 0.00000 0.00041 0.00041 2.09565 D36 -2.17195 -0.00004 0.00000 0.00079 0.00079 -2.17116 D37 -2.09525 0.00001 0.00000 -0.00042 -0.00042 -2.09567 D38 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D39 2.01599 -0.00003 0.00000 0.00037 0.00037 2.01636 D40 2.17194 0.00004 0.00000 -0.00079 -0.00079 2.17115 D41 -2.01600 0.00003 0.00000 -0.00038 -0.00038 -2.01638 D42 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.011002 0.001800 NO RMS Displacement 0.002601 0.001200 NO Predicted change in Energy=-1.729340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158534 -0.263037 0.037116 2 1 0 -0.041580 0.073433 1.037329 3 1 0 1.151642 -0.057880 -0.316438 4 6 0 -0.907724 1.397437 -0.797289 5 1 0 -0.111239 1.908801 -1.304708 6 1 0 -1.136885 1.779128 0.180197 7 6 0 -1.908697 0.792579 -1.531855 8 1 0 -1.722128 0.616653 -2.577314 9 6 0 -0.528455 -1.356866 -0.451729 10 1 0 -0.164755 -1.808648 -1.358569 11 6 0 -2.902572 0.048107 -0.924942 12 1 0 -3.252769 0.346640 0.045774 13 1 0 -3.631704 -0.458862 -1.528860 14 6 0 -1.839567 -1.607302 -0.093068 15 1 0 -2.162290 -1.351538 0.899144 16 1 0 -2.364502 -2.432272 -0.537179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074096 0.000000 3 H 1.073943 1.809339 0.000000 4 C 2.142501 2.422604 2.567129 0.000000 5 H 2.567128 2.976334 2.537593 1.073943 0.000000 6 H 2.422606 2.200854 2.976340 1.074096 1.809339 7 C 2.801685 3.256378 3.400911 1.381082 2.128004 8 H 3.338561 4.023055 3.718213 2.107455 2.425723 9 C 1.381082 2.121344 2.128004 2.801686 3.400915 10 H 2.107455 3.049217 2.425722 3.338565 3.718224 11 C 3.223776 3.469354 4.100995 2.411722 3.376083 12 H 3.465367 3.371877 4.437755 2.704472 3.759436 13 H 4.105670 4.444958 4.950874 3.376552 4.248498 14 C 2.411722 2.708399 3.376083 3.223773 4.100995 15 H 2.704469 2.558720 3.759434 3.465355 4.437745 16 H 3.376553 3.762127 4.248499 4.105671 4.950880 6 7 8 9 10 6 H 0.000000 7 C 2.121343 0.000000 8 H 3.049217 1.076449 0.000000 9 C 3.256375 2.773419 3.136518 0.000000 10 H 4.023055 3.136517 3.129350 1.076449 0.000000 11 C 2.708397 1.382161 2.108797 2.798983 3.336347 12 H 2.558722 2.119978 3.048994 3.251358 4.019114 13 H 3.762127 2.129522 2.429500 3.405403 3.724332 14 C 3.469343 2.798984 3.336352 1.382161 2.108797 15 H 3.371856 3.251354 4.019115 2.119977 3.048994 16 H 4.444948 3.405408 3.724345 2.129523 2.429501 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.073950 1.808839 0.000000 14 C 2.135971 2.415431 2.567521 0.000000 15 H 2.415432 2.191163 2.975105 1.074268 0.000000 16 H 2.567520 2.975098 2.546287 1.073950 1.808839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071254 -1.205594 0.179625 2 1 0 -1.100434 -1.280984 1.250675 3 1 0 -1.268802 -2.123532 -0.341642 4 6 0 1.071246 -1.205599 0.179631 5 1 0 1.268792 -2.123542 -0.341629 6 1 0 1.100421 -1.280982 1.250682 7 6 0 1.386710 -0.000106 -0.415899 8 1 0 1.564676 -0.000736 -1.477535 9 6 0 -1.386710 -0.000096 -0.415900 10 1 0 -1.564674 -0.000720 -1.477536 11 6 0 1.067989 1.206121 0.178914 12 1 0 1.095588 1.277736 1.250437 13 1 0 1.273149 2.124953 -0.337831 14 6 0 -1.067982 1.206126 0.178921 15 1 0 -1.095575 1.277732 1.250444 16 1 0 -1.273139 2.124962 -0.337817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348057 3.7649462 2.3843118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9029959821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602784025 A.U. after 10 cycles Convg = 0.5026D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235799 -0.000814962 -0.000879929 2 1 -0.000248514 0.000136795 -0.000060214 3 1 0.000154018 -0.000313928 0.000359613 4 6 -0.000168597 -0.000185188 -0.001196357 5 1 -0.000303832 0.000399036 0.000001286 6 1 0.000003475 -0.000255545 0.000136957 7 6 -0.000342291 0.001513239 0.000564955 8 1 0.000123077 -0.000299658 0.000239975 9 6 0.000775606 -0.000227570 0.001439773 10 1 -0.000262050 0.000300107 -0.000061406 11 6 0.000402711 -0.000731839 0.000041345 12 1 -0.000155099 0.000114677 -0.000090446 13 1 -0.000025271 0.000170720 -0.000062237 14 6 -0.000377328 0.000482917 -0.000569080 15 1 0.000045205 -0.000197406 0.000066354 16 1 0.000143092 -0.000091393 0.000069412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513239 RMS 0.000478581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000931364 RMS 0.000221997 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22600 0.00584 0.01404 0.01410 0.01562 Eigenvalues --- 0.01979 0.04081 0.04128 0.05267 0.06264 Eigenvalues --- 0.06278 0.06413 0.06588 0.06767 0.07318 Eigenvalues --- 0.07866 0.08115 0.08271 0.08288 0.08664 Eigenvalues --- 0.09687 0.10052 0.14997 0.15011 0.15879 Eigenvalues --- 0.17950 0.19222 0.27510 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34477 Eigenvalues --- 0.34498 0.34598 0.37145 0.38503 0.40692 Eigenvalues --- 0.41678 0.469851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R14 R3 R7 R4 R9 1 0.59991 -0.56544 0.17645 0.17645 -0.17413 R11 D33 D26 A21 A25 1 -0.17413 -0.13789 0.13789 -0.10849 -0.10849 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00294 0.00342 -0.00084 -0.22600 2 R2 -0.00402 0.00681 0.00000 0.00584 3 R3 0.58399 -0.56544 0.00000 0.01404 4 R4 -0.05302 0.17645 -0.00032 0.01410 5 R5 -0.00402 0.00681 0.00021 0.01562 6 R6 -0.00294 0.00342 0.00000 0.01979 7 R7 -0.05302 0.17645 0.00000 0.04081 8 R8 0.00006 -0.01840 -0.00024 0.04128 9 R9 0.05328 -0.17413 0.00000 0.05267 10 R10 0.00006 -0.01840 0.00000 0.06264 11 R11 0.05328 -0.17413 0.00001 0.06278 12 R12 0.00308 0.00244 0.00000 0.06413 13 R13 0.00416 0.00382 0.00000 0.06588 14 R14 -0.58164 0.59991 0.00006 0.06767 15 R15 0.00308 0.00244 -0.00009 0.07318 16 R16 0.00416 0.00382 0.00000 0.07866 17 A1 0.02062 -0.01066 0.00015 0.08115 18 A2 0.00062 0.03140 0.00000 0.08271 19 A3 0.01427 -0.00288 0.00002 0.08288 20 A4 -0.04289 0.00071 0.00000 0.08664 21 A5 0.04347 -0.04720 -0.00005 0.09687 22 A6 -0.11063 0.08914 0.00001 0.10052 23 A7 -0.04289 0.00071 0.00000 0.14997 24 A8 0.00062 0.03140 0.00002 0.15011 25 A9 -0.11063 0.08914 0.00000 0.15879 26 A10 0.02062 -0.01066 -0.00056 0.17950 27 A11 0.04347 -0.04720 0.00000 0.19222 28 A12 0.01427 -0.00287 0.00098 0.27510 29 A13 0.00691 -0.01514 0.00000 0.34423 30 A14 0.00018 0.04561 0.00000 0.34437 31 A15 -0.00686 -0.01875 0.00000 0.34437 32 A16 0.00691 -0.01514 -0.00001 0.34440 33 A17 0.00018 0.04561 0.00000 0.34441 34 A18 -0.00686 -0.01875 0.00000 0.34441 35 A19 -0.01459 0.02716 0.00004 0.34477 36 A20 -0.04435 0.03885 -0.00006 0.34498 37 A21 0.10911 -0.10849 0.00000 0.34598 38 A22 -0.02094 0.01439 -0.00044 0.37145 39 A23 0.00120 -0.05355 0.00000 0.38503 40 A24 0.04294 0.00572 0.00000 0.40692 41 A25 0.10911 -0.10849 0.00060 0.41678 42 A26 -0.01458 0.02716 -0.00124 0.46985 43 A27 -0.04435 0.03885 0.000001000.00000 44 A28 0.00120 -0.05355 0.000001000.00000 45 A29 0.04294 0.00573 0.000001000.00000 46 A30 -0.02094 0.01439 0.000001000.00000 47 D1 0.01613 -0.00390 0.000001000.00000 48 D2 0.00000 0.00001 0.000001000.00000 49 D3 0.00362 -0.02107 0.000001000.00000 50 D4 0.00000 0.00001 0.000001000.00000 51 D5 -0.01613 0.00392 0.000001000.00000 52 D6 -0.01250 -0.01716 0.000001000.00000 53 D7 0.01250 0.01717 0.000001000.00000 54 D8 -0.00362 0.02108 0.000001000.00000 55 D9 0.00000 0.00001 0.000001000.00000 56 D10 -0.00747 0.07607 0.000001000.00000 57 D11 -0.00679 0.04458 0.000001000.00000 58 D12 0.16358 -0.05490 0.000001000.00000 59 D13 0.16426 -0.08639 0.000001000.00000 60 D14 0.05355 -0.01388 0.000001000.00000 61 D15 0.05422 -0.04538 0.000001000.00000 62 D16 -0.05355 0.01387 0.000001000.00000 63 D17 -0.05422 0.04537 0.000001000.00000 64 D18 -0.16359 0.05489 0.000001000.00000 65 D19 -0.16426 0.08639 0.000001000.00000 66 D20 0.00746 -0.07608 0.000001000.00000 67 D21 0.00679 -0.04458 0.000001000.00000 68 D22 0.00434 -0.06430 0.000001000.00000 69 D23 -0.16640 0.10565 0.000001000.00000 70 D24 -0.05721 0.05490 0.000001000.00000 71 D25 0.00643 -0.03207 0.000001000.00000 72 D26 -0.16431 0.13789 0.000001000.00000 73 D27 -0.05512 0.08714 0.000001000.00000 74 D28 0.05721 -0.05491 0.000001000.00000 75 D29 -0.00434 0.06430 0.000001000.00000 76 D30 0.16640 -0.10565 0.000001000.00000 77 D31 0.05512 -0.08715 0.000001000.00000 78 D32 -0.00643 0.03206 0.000001000.00000 79 D33 0.16431 -0.13789 0.000001000.00000 80 D34 0.00000 0.00001 0.000001000.00000 81 D35 0.00337 -0.00528 0.000001000.00000 82 D36 -0.01262 -0.00203 0.000001000.00000 83 D37 -0.00337 0.00530 0.000001000.00000 84 D38 0.00000 0.00001 0.000001000.00000 85 D39 -0.01599 0.00326 0.000001000.00000 86 D40 0.01262 0.00204 0.000001000.00000 87 D41 0.01599 -0.00325 0.000001000.00000 88 D42 0.00000 0.00001 0.000001000.00000 RFO step: Lambda0=3.158910339D-06 Lambda=-2.16734836D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219048 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R2 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R3 4.04874 0.00093 0.00000 0.00487 0.00487 4.05361 R4 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60906 R5 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R6 2.02975 0.00003 0.00000 0.00024 0.00024 2.02999 R7 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60906 R8 2.03419 -0.00016 0.00000 0.00011 0.00011 2.03431 R9 2.61191 0.00003 0.00000 -0.00137 -0.00137 2.61054 R10 2.03419 -0.00016 0.00000 0.00011 0.00011 2.03431 R11 2.61191 0.00003 0.00000 -0.00137 -0.00137 2.61054 R12 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R13 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R14 4.03640 0.00000 0.00000 0.00993 0.00993 4.04633 R15 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R16 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 A1 2.00315 0.00002 0.00000 0.00037 0.00037 2.00352 A2 1.59796 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A3 2.07720 -0.00006 0.00000 -0.00076 -0.00077 2.07644 A4 1.75580 0.00040 0.00000 0.00307 0.00307 1.75887 A5 2.08835 -0.00003 0.00000 0.00081 0.00081 2.08916 A6 1.80125 0.00003 0.00000 -0.00025 -0.00025 1.80099 A7 1.75579 0.00040 0.00000 0.00307 0.00307 1.75886 A8 1.59796 -0.00029 0.00000 -0.00385 -0.00385 1.59411 A9 1.80124 0.00003 0.00000 -0.00025 -0.00025 1.80099 A10 2.00315 0.00002 0.00000 0.00037 0.00037 2.00352 A11 2.08835 -0.00003 0.00000 0.00081 0.00081 2.08916 A12 2.07720 -0.00006 0.00000 -0.00076 -0.00077 2.07644 A13 2.05164 -0.00019 0.00000 -0.00021 -0.00021 2.05143 A14 2.12177 0.00032 0.00000 0.00050 0.00050 2.12226 A15 2.05224 -0.00020 0.00000 -0.00103 -0.00103 2.05121 A16 2.05164 -0.00019 0.00000 -0.00021 -0.00021 2.05143 A17 2.12177 0.00032 0.00000 0.00050 0.00050 2.12226 A18 2.05224 -0.00020 0.00000 -0.00103 -0.00103 2.05121 A19 2.07317 0.00000 0.00000 0.00120 0.00119 2.07436 A20 2.08925 -0.00013 0.00000 -0.00027 -0.00028 2.08897 A21 1.80349 0.00014 0.00000 -0.00120 -0.00120 1.80229 A22 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 A23 1.59649 -0.00005 0.00000 -0.00058 -0.00058 1.59591 A24 1.76301 0.00017 0.00000 -0.00179 -0.00179 1.76122 A25 1.80349 0.00014 0.00000 -0.00120 -0.00120 1.80229 A26 2.07317 0.00000 0.00000 0.00120 0.00119 2.07436 A27 2.08925 -0.00013 0.00000 -0.00027 -0.00028 2.08897 A28 1.59649 -0.00005 0.00000 -0.00058 -0.00058 1.59591 A29 1.76301 0.00017 0.00000 -0.00179 -0.00179 1.76122 A30 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 D1 2.01697 0.00000 0.00000 -0.00011 -0.00011 2.01686 D2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -2.09992 0.00014 0.00000 0.00194 0.00194 -2.09798 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 -2.01699 0.00000 0.00000 0.00010 0.00011 -2.01688 D6 2.16629 0.00014 0.00000 0.00205 0.00205 2.16834 D7 -2.16630 -0.00014 0.00000 -0.00206 -0.00206 -2.16836 D8 2.09990 -0.00014 0.00000 -0.00195 -0.00195 2.09796 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 -2.90964 -0.00024 0.00000 -0.00896 -0.00896 -2.91860 D11 0.59858 0.00003 0.00000 -0.00646 -0.00646 0.59212 D12 -0.28943 -0.00040 0.00000 -0.00798 -0.00798 -0.29741 D13 -3.06439 -0.00012 0.00000 -0.00549 -0.00549 -3.06988 D14 1.63999 0.00011 0.00000 -0.00397 -0.00397 1.63602 D15 -1.13497 0.00038 0.00000 -0.00148 -0.00148 -1.13645 D16 -1.63999 -0.00011 0.00000 0.00397 0.00397 -1.63601 D17 1.13498 -0.00038 0.00000 0.00148 0.00148 1.13646 D18 0.28943 0.00040 0.00000 0.00799 0.00799 0.29742 D19 3.06440 0.00012 0.00000 0.00549 0.00549 3.06989 D20 2.90965 0.00024 0.00000 0.00896 0.00896 2.91860 D21 -0.59858 -0.00003 0.00000 0.00647 0.00647 -0.59211 D22 0.59570 0.00035 0.00000 -0.00201 -0.00201 0.59369 D23 -3.07649 0.00007 0.00000 0.00220 0.00220 -3.07429 D24 -1.13611 0.00032 0.00000 -0.00100 -0.00100 -1.13711 D25 -2.91264 0.00007 0.00000 -0.00434 -0.00434 -2.91698 D26 -0.30165 -0.00020 0.00000 -0.00013 -0.00013 -0.30178 D27 1.63873 0.00005 0.00000 -0.00333 -0.00333 1.63541 D28 1.13611 -0.00032 0.00000 0.00100 0.00100 1.13712 D29 -0.59570 -0.00035 0.00000 0.00201 0.00201 -0.59368 D30 3.07650 -0.00007 0.00000 -0.00220 -0.00220 3.07430 D31 -1.63873 -0.00005 0.00000 0.00333 0.00333 -1.63540 D32 2.91265 -0.00007 0.00000 0.00434 0.00434 2.91699 D33 0.30165 0.00020 0.00000 0.00013 0.00013 0.30178 D34 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 2.09565 0.00001 0.00000 0.00087 0.00087 2.09652 D36 -2.17116 0.00001 0.00000 0.00153 0.00153 -2.16964 D37 -2.09567 -0.00001 0.00000 -0.00088 -0.00088 -2.09655 D38 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D39 2.01636 0.00000 0.00000 0.00065 0.00065 2.01701 D40 2.17115 -0.00001 0.00000 -0.00153 -0.00153 2.16962 D41 -2.01638 0.00000 0.00000 -0.00066 -0.00066 -2.01703 D42 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.007394 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-9.264658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159415 -0.264235 0.036913 2 1 0 -0.044105 0.074688 1.035747 3 1 0 1.153796 -0.060951 -0.313739 4 6 0 -0.908126 1.398235 -0.798493 5 1 0 -0.113569 1.912714 -1.305511 6 1 0 -1.136582 1.775970 0.180835 7 6 0 -1.909076 0.793262 -1.532196 8 1 0 -1.721260 0.613593 -2.576857 9 6 0 -0.527989 -1.357502 -0.451407 10 1 0 -0.166858 -1.807088 -1.360434 11 6 0 -2.903443 0.050724 -0.925370 12 1 0 -3.253557 0.348635 0.045597 13 1 0 -3.631177 -0.457869 -1.529405 14 6 0 -1.837822 -1.608758 -0.091447 15 1 0 -2.161078 -1.352649 0.900532 16 1 0 -2.363261 -2.432394 -0.537157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074225 0.000000 3 H 1.073813 1.809552 0.000000 4 C 2.145077 2.421311 2.572107 0.000000 5 H 2.572105 2.977357 2.546601 1.073813 0.000000 6 H 2.421313 2.195163 2.977367 1.074225 1.809552 7 C 2.803400 3.254043 3.405217 1.380657 2.128004 8 H 3.337560 4.019225 3.720573 2.106995 2.426665 9 C 1.380657 2.120599 2.128003 2.803402 3.405223 10 H 2.106995 3.049235 2.426663 3.337567 3.720589 11 C 3.225878 3.467329 4.104602 2.411053 3.375634 12 H 3.467573 3.369870 4.440906 2.704662 3.759169 13 H 4.106024 4.441926 4.952914 3.375554 4.247747 14 C 2.411052 2.705915 3.375633 3.225873 4.104602 15 H 2.704658 2.556785 3.759166 3.467556 4.440891 16 H 3.375554 3.760050 4.247747 4.106025 4.952923 6 7 8 9 10 6 H 0.000000 7 C 2.120598 0.000000 8 H 3.049234 1.076509 0.000000 9 C 3.254038 2.775119 3.134748 0.000000 10 H 4.019226 3.134748 3.123387 1.076509 0.000000 11 C 2.705912 1.381436 2.107555 2.801879 3.336112 12 H 2.556786 2.120083 3.048836 3.253711 4.018927 13 H 3.760048 2.128607 2.427544 3.406053 3.721619 14 C 3.467312 2.801880 3.336119 1.381436 2.107554 15 H 3.369838 3.253706 4.018928 2.120082 3.048836 16 H 4.441912 3.406060 3.721636 2.128608 2.427546 11 12 13 14 15 11 C 0.000000 12 H 1.074294 0.000000 13 H 1.073835 1.809331 0.000000 14 C 2.141227 2.419602 2.570679 0.000000 15 H 2.419604 2.195175 2.977653 1.074294 0.000000 16 H 2.570677 2.977642 2.547728 1.073835 1.809331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072544 -1.205402 0.179315 2 1 0 -1.097591 -1.278893 1.250730 3 1 0 -1.273309 -2.123684 -0.339845 4 6 0 1.072532 -1.205409 0.179324 5 1 0 1.273293 -2.123698 -0.339825 6 1 0 1.097572 -1.278889 1.250740 7 6 0 1.387560 -0.000126 -0.415875 8 1 0 1.561694 -0.000113 -1.478207 9 6 0 -1.387560 -0.000111 -0.415875 10 1 0 -1.561693 -0.000088 -1.478207 11 6 0 1.070620 1.205642 0.179136 12 1 0 1.097597 1.277896 1.250659 13 1 0 1.273872 2.124048 -0.338880 14 6 0 -1.070608 1.205650 0.179146 15 1 0 -1.097578 1.277892 1.250669 16 1 0 -1.273856 2.124063 -0.338859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369187 3.7575239 2.3819856 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8577315199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602792453 A.U. after 10 cycles Convg = 0.3538D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179010 -0.000095480 -0.000506845 2 1 0.000023086 -0.000095624 -0.000041827 3 1 0.000129665 -0.000122977 0.000184832 4 6 0.000213127 -0.000148617 -0.000480116 5 1 -0.000101069 0.000236274 0.000004206 6 1 -0.000045852 0.000011887 -0.000095823 7 6 -0.000196555 0.000923484 0.000219469 8 1 0.000002110 0.000006491 0.000182536 9 6 0.000528148 -0.000204992 0.000786574 10 1 -0.000064681 0.000110500 0.000130273 11 6 0.000228661 -0.000992456 0.000191835 12 1 -0.000122405 0.000067313 -0.000127897 13 1 -0.000133002 0.000137015 -0.000015492 14 6 -0.000724529 0.000491954 -0.000554092 15 1 0.000039663 -0.000185276 -0.000001004 16 1 0.000044623 -0.000139497 0.000123372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992456 RMS 0.000322435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000515267 RMS 0.000153940 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22027 0.00584 0.01406 0.01543 0.01981 Eigenvalues --- 0.02663 0.03799 0.04073 0.05261 0.06240 Eigenvalues --- 0.06274 0.06410 0.06580 0.06689 0.07283 Eigenvalues --- 0.07862 0.07894 0.08273 0.08274 0.08670 Eigenvalues --- 0.09697 0.10037 0.14986 0.14992 0.15534 Eigenvalues --- 0.15865 0.19219 0.24376 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34485 Eigenvalues --- 0.34495 0.34598 0.36480 0.38511 0.40696 Eigenvalues --- 0.40893 0.451441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R7 R4 R9 1 0.62454 -0.54745 -0.18088 -0.18088 0.17250 R11 D33 D26 A21 A25 1 0.17250 0.11609 -0.11607 0.10545 0.10544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00298 -0.00350 0.00063 -0.22027 2 R2 -0.00406 -0.00744 0.00000 0.00584 3 R3 0.58334 0.62454 0.00000 0.01406 4 R4 -0.05310 -0.18088 0.00010 0.01543 5 R5 -0.00406 -0.00744 0.00000 0.01981 6 R6 -0.00298 -0.00350 -0.00001 0.02663 7 R7 -0.05310 -0.18088 -0.00015 0.03799 8 R8 0.00003 0.01827 0.00000 0.04073 9 R9 0.05323 0.17250 0.00000 0.05261 10 R10 0.00003 0.01827 0.00000 0.06240 11 R11 0.05323 0.17250 0.00000 0.06274 12 R12 0.00304 -0.00250 0.00000 0.06410 13 R13 0.00413 -0.00423 0.00000 0.06580 14 R14 -0.58222 -0.54745 0.00019 0.06689 15 R15 0.00304 -0.00249 -0.00003 0.07283 16 R16 0.00413 -0.00423 0.00000 0.07862 17 A1 0.02053 0.01199 0.00016 0.07894 18 A2 0.00014 -0.05316 0.00000 0.08273 19 A3 0.01401 -0.00012 0.00008 0.08274 20 A4 -0.04281 0.01632 0.00000 0.08670 21 A5 0.04368 0.05260 0.00003 0.09697 22 A6 -0.11027 -0.09338 0.00002 0.10037 23 A7 -0.04281 0.01631 0.00000 0.14986 24 A8 0.00014 -0.05315 0.00009 0.14992 25 A9 -0.11026 -0.09339 0.00049 0.15534 26 A10 0.02053 0.01199 0.00000 0.15865 27 A11 0.04368 0.05261 0.00000 0.19219 28 A12 0.01401 -0.00013 0.00088 0.24376 29 A13 0.00689 0.01220 -0.00002 0.34421 30 A14 0.00007 -0.03287 0.00000 0.34437 31 A15 -0.00686 0.01325 0.00000 0.34437 32 A16 0.00689 0.01220 -0.00001 0.34440 33 A17 0.00008 -0.03286 0.00000 0.34441 34 A18 -0.00686 0.01325 0.00000 0.34441 35 A19 -0.01438 -0.01991 -0.00012 0.34485 36 A20 -0.04405 -0.04016 0.00004 0.34495 37 A21 0.10955 0.10545 0.00000 0.34598 38 A22 -0.02079 -0.01051 -0.00053 0.36480 39 A23 0.00072 0.04449 0.00000 0.38511 40 A24 0.04292 -0.01149 0.00000 0.40696 41 A25 0.10955 0.10544 -0.00044 0.40893 42 A26 -0.01438 -0.01991 0.00025 0.45144 43 A27 -0.04405 -0.04016 0.000001000.00000 44 A28 0.00072 0.04449 0.000001000.00000 45 A29 0.04292 -0.01150 0.000001000.00000 46 A30 -0.02079 -0.01051 0.000001000.00000 47 D1 0.01607 0.00234 0.000001000.00000 48 D2 0.00000 -0.00004 0.000001000.00000 49 D3 0.00340 0.03048 0.000001000.00000 50 D4 0.00000 -0.00004 0.000001000.00000 51 D5 -0.01607 -0.00243 0.000001000.00000 52 D6 -0.01267 0.02810 0.000001000.00000 53 D7 0.01267 -0.02817 0.000001000.00000 54 D8 -0.00340 -0.03056 0.000001000.00000 55 D9 0.00000 -0.00004 0.000001000.00000 56 D10 -0.00723 -0.09333 0.000001000.00000 57 D11 -0.00618 -0.07394 0.000001000.00000 58 D12 0.16383 0.04614 0.000001000.00000 59 D13 0.16488 0.06553 0.000001000.00000 60 D14 0.05397 0.02571 0.000001000.00000 61 D15 0.05502 0.04510 0.000001000.00000 62 D16 -0.05398 -0.02568 0.000001000.00000 63 D17 -0.05502 -0.04507 0.000001000.00000 64 D18 -0.16383 -0.04612 0.000001000.00000 65 D19 -0.16488 -0.06551 0.000001000.00000 66 D20 0.00723 0.09336 0.000001000.00000 67 D21 0.00618 0.07397 0.000001000.00000 68 D22 0.00500 0.05342 0.000001000.00000 69 D23 -0.16588 -0.09647 0.000001000.00000 70 D24 -0.05645 -0.05575 0.000001000.00000 71 D25 0.00672 0.03382 0.000001000.00000 72 D26 -0.16415 -0.11607 0.000001000.00000 73 D27 -0.05472 -0.07535 0.000001000.00000 74 D28 0.05645 0.05579 0.000001000.00000 75 D29 -0.00500 -0.05339 0.000001000.00000 76 D30 0.16588 0.09649 0.000001000.00000 77 D31 0.05472 0.07539 0.000001000.00000 78 D32 -0.00672 -0.03380 0.000001000.00000 79 D33 0.16415 0.11609 0.000001000.00000 80 D34 0.00000 -0.00004 0.000001000.00000 81 D35 0.00340 0.00949 0.000001000.00000 82 D36 -0.01260 0.00738 0.000001000.00000 83 D37 -0.00340 -0.00957 0.000001000.00000 84 D38 0.00000 -0.00004 0.000001000.00000 85 D39 -0.01600 -0.00216 0.000001000.00000 86 D40 0.01260 -0.00746 0.000001000.00000 87 D41 0.01600 0.00208 0.000001000.00000 88 D42 0.00000 -0.00004 0.000001000.00000 RFO step: Lambda0=1.798501970D-06 Lambda=-8.49503278D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138957 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R2 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R3 4.05361 0.00052 0.00000 -0.00160 -0.00160 4.05201 R4 2.60906 -0.00009 0.00000 0.00069 0.00069 2.60975 R5 2.02921 0.00004 0.00000 0.00011 0.00011 2.02933 R6 2.02999 -0.00007 0.00000 -0.00013 -0.00013 2.02986 R7 2.60906 -0.00009 0.00000 0.00069 0.00069 2.60975 R8 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R9 2.61054 0.00042 0.00000 0.00025 0.00025 2.61079 R10 2.03431 -0.00018 0.00000 -0.00014 -0.00014 2.03417 R11 2.61054 0.00042 0.00000 0.00025 0.00025 2.61079 R12 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R13 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 R14 4.04633 -0.00020 0.00000 0.00045 0.00045 4.04678 R15 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R16 2.02925 0.00003 0.00000 0.00008 0.00008 2.02934 A1 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00297 A2 1.59411 -0.00007 0.00000 -0.00034 -0.00034 1.59377 A3 2.07644 -0.00006 0.00000 -0.00072 -0.00072 2.07572 A4 1.75887 0.00026 0.00000 0.00184 0.00184 1.76070 A5 2.08916 0.00000 0.00000 0.00009 0.00009 2.08925 A6 1.80099 -0.00003 0.00000 0.00075 0.00075 1.80174 A7 1.75886 0.00026 0.00000 0.00183 0.00183 1.76070 A8 1.59411 -0.00007 0.00000 -0.00034 -0.00034 1.59377 A9 1.80099 -0.00003 0.00000 0.00075 0.00075 1.80174 A10 2.00352 -0.00002 0.00000 -0.00055 -0.00055 2.00297 A11 2.08916 0.00000 0.00000 0.00009 0.00009 2.08925 A12 2.07644 -0.00006 0.00000 -0.00072 -0.00072 2.07571 A13 2.05143 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A14 2.12226 0.00039 0.00000 0.00121 0.00121 2.12347 A15 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A16 2.05143 -0.00023 0.00000 -0.00050 -0.00050 2.05092 A17 2.12226 0.00039 0.00000 0.00121 0.00121 2.12347 A18 2.05121 -0.00019 0.00000 -0.00039 -0.00039 2.05082 A19 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07458 A20 2.08897 -0.00005 0.00000 -0.00010 -0.00010 2.08888 A21 1.80229 0.00007 0.00000 0.00039 0.00038 1.80268 A22 2.00301 -0.00004 0.00000 -0.00039 -0.00039 2.00262 A23 1.59591 -0.00003 0.00000 -0.00064 -0.00064 1.59526 A24 1.76122 0.00017 0.00000 0.00072 0.00072 1.76194 A25 1.80229 0.00007 0.00000 0.00038 0.00038 1.80267 A26 2.07436 -0.00001 0.00000 0.00022 0.00022 2.07458 A27 2.08897 -0.00005 0.00000 -0.00009 -0.00010 2.08888 A28 1.59591 -0.00003 0.00000 -0.00064 -0.00064 1.59527 A29 1.76122 0.00017 0.00000 0.00071 0.00071 1.76193 A30 2.00301 -0.00004 0.00000 -0.00039 -0.00039 2.00262 D1 2.01686 -0.00001 0.00000 -0.00043 -0.00043 2.01643 D2 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D3 -2.09798 0.00009 0.00000 0.00072 0.00072 -2.09726 D4 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D5 -2.01688 0.00001 0.00000 0.00042 0.00042 -2.01646 D6 2.16834 0.00010 0.00000 0.00114 0.00114 2.16948 D7 -2.16836 -0.00010 0.00000 -0.00115 -0.00116 -2.16951 D8 2.09796 -0.00009 0.00000 -0.00073 -0.00073 2.09723 D9 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D10 -2.91860 0.00002 0.00000 0.00242 0.00241 -2.91618 D11 0.59212 0.00016 0.00000 0.00156 0.00156 0.59368 D12 -0.29741 -0.00017 0.00000 -0.00024 -0.00024 -0.29765 D13 -3.06988 -0.00003 0.00000 -0.00110 -0.00110 -3.07098 D14 1.63602 0.00013 0.00000 0.00261 0.00261 1.63863 D15 -1.13645 0.00028 0.00000 0.00175 0.00175 -1.13470 D16 -1.63601 -0.00013 0.00000 -0.00260 -0.00260 -1.63861 D17 1.13646 -0.00028 0.00000 -0.00174 -0.00174 1.13471 D18 0.29742 0.00017 0.00000 0.00024 0.00024 0.29766 D19 3.06989 0.00003 0.00000 0.00110 0.00110 3.07099 D20 2.91860 -0.00002 0.00000 -0.00241 -0.00241 2.91620 D21 -0.59211 -0.00016 0.00000 -0.00155 -0.00155 -0.59366 D22 0.59369 0.00023 0.00000 0.00148 0.00148 0.59517 D23 -3.07429 0.00000 0.00000 0.00082 0.00082 -3.07347 D24 -1.13711 0.00023 0.00000 0.00194 0.00194 -1.13517 D25 -2.91698 0.00008 0.00000 0.00231 0.00231 -2.91467 D26 -0.30178 -0.00015 0.00000 0.00165 0.00165 -0.30012 D27 1.63541 0.00008 0.00000 0.00277 0.00277 1.63818 D28 1.13712 -0.00023 0.00000 -0.00193 -0.00193 1.13519 D29 -0.59368 -0.00023 0.00000 -0.00147 -0.00147 -0.59515 D30 3.07430 0.00000 0.00000 -0.00082 -0.00082 3.07348 D31 -1.63540 -0.00008 0.00000 -0.00276 -0.00276 -1.63816 D32 2.91699 -0.00008 0.00000 -0.00231 -0.00231 2.91468 D33 0.30178 0.00015 0.00000 -0.00165 -0.00165 0.30013 D34 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D35 2.09652 -0.00001 0.00000 0.00011 0.00011 2.09663 D36 -2.16964 -0.00004 0.00000 -0.00035 -0.00035 -2.16999 D37 -2.09655 0.00001 0.00000 -0.00012 -0.00012 -2.09666 D38 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D39 2.01701 -0.00003 0.00000 -0.00046 -0.00046 2.01655 D40 2.16962 0.00004 0.00000 0.00034 0.00034 2.16996 D41 -2.01703 0.00003 0.00000 0.00045 0.00045 -2.01658 D42 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.005492 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-3.349291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159933 -0.263635 0.036360 2 1 0 -0.043402 0.075775 1.034994 3 1 0 1.155025 -0.061946 -0.313378 4 6 0 -0.907191 1.398181 -0.798711 5 1 0 -0.113860 1.914086 -1.306325 6 1 0 -1.135103 1.775831 0.180702 7 6 0 -1.909648 0.794005 -1.531696 8 1 0 -1.723364 0.616499 -2.576924 9 6 0 -0.527900 -1.357792 -0.450389 10 1 0 -0.165658 -1.809341 -1.357911 11 6 0 -2.903896 0.050487 -0.925570 12 1 0 -3.254446 0.347285 0.045505 13 1 0 -3.631642 -0.457444 -1.530225 14 6 0 -1.838156 -1.609177 -0.091548 15 1 0 -2.162530 -1.353108 0.900002 16 1 0 -2.362854 -2.433333 -0.537279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074157 0.000000 3 H 1.073873 1.809226 0.000000 4 C 2.144232 2.420199 2.572985 0.000000 5 H 2.572982 2.977604 2.549650 1.073873 0.000000 6 H 2.420202 2.193585 2.977620 1.074157 1.809226 7 C 2.803670 3.253710 3.407223 1.381020 2.128434 8 H 3.339266 4.020026 3.724117 2.106942 2.426656 9 C 1.381021 2.120428 2.128433 2.803672 3.407234 10 H 2.106943 3.048706 2.426653 3.339277 3.724145 11 C 3.226612 3.467979 4.106368 2.412302 3.376725 12 H 3.468615 3.370995 4.442938 2.706786 3.761062 13 H 4.107042 4.442988 4.954727 3.376550 4.248420 14 C 2.412302 2.707269 3.376724 3.226604 4.106368 15 H 2.706781 2.559421 3.761058 3.468587 4.442914 16 H 3.376552 3.761319 4.248421 4.107043 4.954741 6 7 8 9 10 6 H 0.000000 7 C 2.120427 0.000000 8 H 3.048705 1.076435 0.000000 9 C 3.253701 2.776452 3.138330 0.000000 10 H 4.020027 3.138330 3.130039 1.076435 0.000000 11 C 2.707264 1.381570 2.107367 2.802571 3.338237 12 H 2.559421 2.120283 3.048577 3.253806 4.020102 13 H 3.761316 2.128706 2.427026 3.407329 3.724294 14 C 3.467951 2.802573 3.338248 1.381569 2.107366 15 H 3.370944 3.253797 4.020103 2.120282 3.048576 16 H 4.442964 3.407340 3.724322 2.128707 2.427029 11 12 13 14 15 11 C 0.000000 12 H 1.074225 0.000000 13 H 1.073879 1.809085 0.000000 14 C 2.141466 2.419173 2.571550 0.000000 15 H 2.419176 2.194033 2.977668 1.074225 0.000000 16 H 2.571548 2.977651 2.549491 1.073879 1.809086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072126 -1.206075 0.178921 2 1 0 -1.096809 -1.279874 1.250256 3 1 0 -1.274838 -2.124155 -0.339963 4 6 0 1.072106 -1.206088 0.178936 5 1 0 1.274812 -2.124179 -0.339930 6 1 0 1.096776 -1.279868 1.250273 7 6 0 1.388226 -0.000099 -0.415098 8 1 0 1.565019 -0.000102 -1.476915 9 6 0 -1.388226 -0.000074 -0.415098 10 1 0 -1.565019 -0.000061 -1.476915 11 6 0 1.070743 1.206214 0.178828 12 1 0 1.097033 1.279553 1.250224 13 1 0 1.274758 2.124241 -0.339651 14 6 0 -1.070723 1.206226 0.178843 15 1 0 -1.097000 1.279546 1.250241 16 1 0 -1.274733 2.124265 -0.339618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345084 3.7568659 2.3803276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8175711825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602797277 A.U. after 10 cycles Convg = 0.2385D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086445 -0.000166829 -0.000412702 2 1 0.000018261 -0.000051253 0.000022422 3 1 0.000055765 -0.000123847 0.000108271 4 6 -0.000012393 -0.000282157 -0.000354730 5 1 -0.000109331 0.000133146 -0.000021032 6 1 -0.000038949 0.000038089 -0.000022416 7 6 -0.000228390 0.000828264 0.000149367 8 1 0.000052308 -0.000081608 0.000125971 9 6 0.000465821 -0.000252696 0.000692595 10 1 -0.000085377 0.000132825 0.000018219 11 6 0.000387050 -0.000663394 0.000120002 12 1 -0.000085723 0.000066893 -0.000059917 13 1 -0.000077092 0.000136041 -0.000025302 14 6 -0.000362874 0.000504487 -0.000466867 15 1 0.000031479 -0.000115912 0.000031906 16 1 0.000075892 -0.000102049 0.000094214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828264 RMS 0.000263765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000364222 RMS 0.000099395 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20647 0.00584 0.01405 0.01473 0.01980 Eigenvalues --- 0.02054 0.03562 0.04069 0.05259 0.06127 Eigenvalues --- 0.06256 0.06276 0.06412 0.06584 0.07242 Eigenvalues --- 0.07604 0.07857 0.08243 0.08275 0.08675 Eigenvalues --- 0.09712 0.10035 0.12359 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22465 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34598 0.35805 0.38512 0.40357 Eigenvalues --- 0.40702 0.454611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R7 R4 R9 1 0.61418 -0.55366 -0.17784 -0.17783 0.17530 R11 A21 A25 D22 D29 1 0.17529 0.11855 0.11853 0.09315 -0.09302 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00299 -0.00353 0.00055 -0.20647 2 R2 -0.00407 -0.00712 0.00000 0.00584 3 R3 0.58323 0.61418 0.00000 0.01405 4 R4 -0.05311 -0.17783 -0.00024 0.01473 5 R5 -0.00407 -0.00712 0.00000 0.01980 6 R6 -0.00299 -0.00353 -0.00023 0.02054 7 R7 -0.05311 -0.17784 0.00011 0.03562 8 R8 0.00002 0.02015 0.00000 0.04069 9 R9 0.05319 0.17530 0.00000 0.05259 10 R10 0.00002 0.02015 -0.00015 0.06127 11 R11 0.05319 0.17529 0.00007 0.06256 12 R12 0.00303 -0.00287 0.00000 0.06276 13 R13 0.00412 -0.00391 0.00000 0.06412 14 R14 -0.58249 -0.55366 0.00000 0.06584 15 R15 0.00303 -0.00287 -0.00006 0.07242 16 R16 0.00412 -0.00391 0.00010 0.07604 17 A1 0.02062 0.00219 0.00000 0.07857 18 A2 0.00003 -0.07303 0.00003 0.08243 19 A3 0.01409 -0.01829 0.00000 0.08275 20 A4 -0.04287 0.06152 0.00000 0.08675 21 A5 0.04394 0.05941 0.00000 0.09712 22 A6 -0.11014 -0.07940 0.00003 0.10035 23 A7 -0.04287 0.06149 0.00044 0.12359 24 A8 0.00003 -0.07300 0.00000 0.14993 25 A9 -0.11014 -0.07942 -0.00002 0.15015 26 A10 0.02062 0.00220 0.00000 0.15873 27 A11 0.04394 0.05943 0.00000 0.19231 28 A12 0.01409 -0.01831 0.00024 0.22465 29 A13 0.00686 0.00908 -0.00001 0.34418 30 A14 0.00004 -0.02167 0.00000 0.34437 31 A15 -0.00683 0.00724 0.00000 0.34437 32 A16 0.00686 0.00909 -0.00001 0.34439 33 A17 0.00005 -0.02167 0.00000 0.34441 34 A18 -0.00683 0.00723 0.00000 0.34441 35 A19 -0.01436 -0.01412 -0.00002 0.34487 36 A20 -0.04415 -0.04673 0.00001 0.34507 37 A21 0.10967 0.11855 0.00000 0.34598 38 A22 -0.02079 -0.01623 -0.00022 0.35805 39 A23 0.00052 0.04052 0.00000 0.38512 40 A24 0.04296 -0.00836 -0.00022 0.40357 41 A25 0.10967 0.11853 0.00000 0.40702 42 A26 -0.01436 -0.01414 -0.00023 0.45461 43 A27 -0.04415 -0.04671 0.000001000.00000 44 A28 0.00052 0.04055 0.000001000.00000 45 A29 0.04296 -0.00839 0.000001000.00000 46 A30 -0.02079 -0.01623 0.000001000.00000 47 D1 0.01611 -0.00707 0.000001000.00000 48 D2 0.00000 -0.00018 0.000001000.00000 49 D3 0.00331 0.05266 0.000001000.00000 50 D4 0.00000 -0.00017 0.000001000.00000 51 D5 -0.01611 0.00672 0.000001000.00000 52 D6 -0.01280 0.05955 0.000001000.00000 53 D7 0.01280 -0.05988 0.000001000.00000 54 D8 -0.00331 -0.05300 0.000001000.00000 55 D9 0.00000 -0.00016 0.000001000.00000 56 D10 -0.00716 -0.07556 0.000001000.00000 57 D11 -0.00600 -0.06102 0.000001000.00000 58 D12 0.16383 0.01578 0.000001000.00000 59 D13 0.16498 0.03032 0.000001000.00000 60 D14 0.05398 0.06457 0.000001000.00000 61 D15 0.05513 0.07911 0.000001000.00000 62 D16 -0.05398 -0.06441 0.000001000.00000 63 D17 -0.05513 -0.07896 0.000001000.00000 64 D18 -0.16383 -0.01566 0.000001000.00000 65 D19 -0.16498 -0.03020 0.000001000.00000 66 D20 0.00715 0.07570 0.000001000.00000 67 D21 0.00600 0.06116 0.000001000.00000 68 D22 0.00523 0.09315 0.000001000.00000 69 D23 -0.16563 -0.07175 0.000001000.00000 70 D24 -0.05608 -0.02105 0.000001000.00000 71 D25 0.00682 0.07898 0.000001000.00000 72 D26 -0.16404 -0.08592 0.000001000.00000 73 D27 -0.05448 -0.03522 0.000001000.00000 74 D28 0.05608 0.02120 0.000001000.00000 75 D29 -0.00522 -0.09302 0.000001000.00000 76 D30 0.16564 0.07186 0.000001000.00000 77 D31 0.05449 0.03536 0.000001000.00000 78 D32 -0.00682 -0.07885 0.000001000.00000 79 D33 0.16404 0.08603 0.000001000.00000 80 D34 0.00000 -0.00016 0.000001000.00000 81 D35 0.00333 0.01637 0.000001000.00000 82 D36 -0.01273 0.00789 0.000001000.00000 83 D37 -0.00333 -0.01670 0.000001000.00000 84 D38 0.00000 -0.00017 0.000001000.00000 85 D39 -0.01606 -0.00865 0.000001000.00000 86 D40 0.01273 -0.00821 0.000001000.00000 87 D41 0.01606 0.00831 0.000001000.00000 88 D42 0.00000 -0.00016 0.000001000.00000 RFO step: Lambda0=1.454215834D-06 Lambda=-9.61081125D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172632 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R2 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R3 4.05201 0.00036 0.00000 -0.00703 -0.00703 4.04498 R4 2.60975 -0.00029 0.00000 0.00055 0.00055 2.61030 R5 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R6 2.02986 0.00000 0.00000 0.00021 0.00021 2.03007 R7 2.60975 -0.00029 0.00000 0.00054 0.00054 2.61029 R8 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R9 2.61079 0.00007 0.00000 -0.00051 -0.00051 2.61028 R10 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R11 2.61079 0.00007 0.00000 -0.00051 -0.00051 2.61028 R12 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R13 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R14 4.04678 -0.00014 0.00000 -0.00215 -0.00215 4.04464 R15 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 A1 2.00297 0.00000 0.00000 -0.00127 -0.00128 2.00169 A2 1.59377 -0.00005 0.00000 0.00062 0.00063 1.59440 A3 2.07572 -0.00003 0.00000 -0.00168 -0.00168 2.07403 A4 1.76070 0.00016 0.00000 0.00374 0.00374 1.76444 A5 2.08925 -0.00004 0.00000 -0.00061 -0.00062 2.08863 A6 1.80174 0.00002 0.00000 0.00252 0.00252 1.80426 A7 1.76070 0.00016 0.00000 0.00373 0.00373 1.76443 A8 1.59377 -0.00005 0.00000 0.00063 0.00063 1.59440 A9 1.80174 0.00002 0.00000 0.00252 0.00252 1.80425 A10 2.00297 0.00000 0.00000 -0.00127 -0.00128 2.00169 A11 2.08925 -0.00004 0.00000 -0.00060 -0.00062 2.08864 A12 2.07571 -0.00003 0.00000 -0.00168 -0.00169 2.07403 A13 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A14 2.12347 0.00011 0.00000 -0.00019 -0.00019 2.12328 A15 2.05082 -0.00007 0.00000 -0.00028 -0.00028 2.05054 A16 2.05092 -0.00008 0.00000 -0.00028 -0.00028 2.05064 A17 2.12347 0.00011 0.00000 -0.00019 -0.00019 2.12328 A18 2.05082 -0.00007 0.00000 -0.00028 -0.00028 2.05053 A19 2.07458 -0.00001 0.00000 0.00019 0.00019 2.07477 A20 2.08888 -0.00006 0.00000 -0.00075 -0.00075 2.08813 A21 1.80268 0.00009 0.00000 0.00165 0.00165 1.80433 A22 2.00262 -0.00002 0.00000 -0.00069 -0.00069 2.00193 A23 1.59526 -0.00002 0.00000 -0.00042 -0.00042 1.59485 A24 1.76194 0.00011 0.00000 0.00115 0.00115 1.76309 A25 1.80267 0.00009 0.00000 0.00165 0.00165 1.80432 A26 2.07458 -0.00001 0.00000 0.00018 0.00018 2.07476 A27 2.08888 -0.00006 0.00000 -0.00075 -0.00075 2.08813 A28 1.59527 -0.00002 0.00000 -0.00041 -0.00041 1.59486 A29 1.76193 0.00011 0.00000 0.00115 0.00115 1.76308 A30 2.00262 -0.00002 0.00000 -0.00069 -0.00069 2.00193 D1 2.01643 0.00000 0.00000 -0.00075 -0.00076 2.01567 D2 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D3 -2.09726 0.00004 0.00000 0.00113 0.00113 -2.09613 D4 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D5 -2.01646 0.00000 0.00000 0.00069 0.00070 -2.01576 D6 2.16948 0.00004 0.00000 0.00185 0.00186 2.17134 D7 -2.16951 -0.00004 0.00000 -0.00191 -0.00191 -2.17143 D8 2.09723 -0.00004 0.00000 -0.00118 -0.00119 2.09604 D9 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D10 -2.91618 0.00000 0.00000 0.00337 0.00337 -2.91282 D11 0.59368 0.00014 0.00000 0.00574 0.00574 0.59941 D12 -0.29765 -0.00015 0.00000 -0.00446 -0.00446 -0.30211 D13 -3.07098 -0.00001 0.00000 -0.00209 -0.00209 -3.07306 D14 1.63863 0.00005 0.00000 0.00167 0.00167 1.64030 D15 -1.13470 0.00020 0.00000 0.00404 0.00404 -1.13066 D16 -1.63861 -0.00005 0.00000 -0.00164 -0.00165 -1.64026 D17 1.13471 -0.00020 0.00000 -0.00401 -0.00402 1.13070 D18 0.29766 0.00015 0.00000 0.00448 0.00448 0.30214 D19 3.07099 0.00001 0.00000 0.00211 0.00211 3.07310 D20 2.91620 0.00000 0.00000 -0.00335 -0.00334 2.91285 D21 -0.59366 -0.00014 0.00000 -0.00572 -0.00571 -0.59938 D22 0.59517 0.00019 0.00000 0.00503 0.00503 0.60020 D23 -3.07347 -0.00001 0.00000 0.00224 0.00224 -3.07123 D24 -1.13517 0.00016 0.00000 0.00448 0.00448 -1.13069 D25 -2.91467 0.00004 0.00000 0.00266 0.00266 -2.91201 D26 -0.30012 -0.00016 0.00000 -0.00013 -0.00013 -0.30025 D27 1.63818 0.00002 0.00000 0.00211 0.00211 1.64029 D28 1.13519 -0.00016 0.00000 -0.00445 -0.00445 1.13073 D29 -0.59515 -0.00019 0.00000 -0.00501 -0.00501 -0.60016 D30 3.07348 0.00001 0.00000 -0.00222 -0.00222 3.07126 D31 -1.63816 -0.00002 0.00000 -0.00209 -0.00208 -1.64025 D32 2.91468 -0.00004 0.00000 -0.00264 -0.00264 2.91204 D33 0.30013 0.00016 0.00000 0.00015 0.00015 0.30028 D34 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D35 2.09663 -0.00001 0.00000 0.00032 0.00032 2.09695 D36 -2.16999 -0.00001 0.00000 -0.00034 -0.00034 -2.17033 D37 -2.09666 0.00001 0.00000 -0.00037 -0.00037 -2.09704 D38 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D39 2.01655 -0.00001 0.00000 -0.00069 -0.00069 2.01586 D40 2.16996 0.00001 0.00000 0.00029 0.00029 2.17024 D41 -2.01658 0.00001 0.00000 0.00063 0.00063 -2.01595 D42 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.006599 0.001800 NO RMS Displacement 0.001726 0.001200 NO Predicted change in Energy=-4.077869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159365 -0.262343 0.034888 2 1 0 -0.043601 0.076595 1.033875 3 1 0 1.155921 -0.063576 -0.312429 4 6 0 -0.905920 1.396596 -0.798712 5 1 0 -0.115047 1.915708 -1.306947 6 1 0 -1.134166 1.774806 0.180527 7 6 0 -1.910717 0.795453 -1.531531 8 1 0 -1.726104 0.619991 -2.577394 9 6 0 -0.527392 -1.358813 -0.448986 10 1 0 -0.164190 -1.812460 -1.355069 11 6 0 -2.903326 0.050139 -0.925537 12 1 0 -3.254496 0.346015 0.045613 13 1 0 -3.631359 -0.456717 -1.530805 14 6 0 -1.838153 -1.608633 -0.091934 15 1 0 -2.163564 -1.352779 0.899349 16 1 0 -2.361941 -2.433607 -0.537299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074267 0.000000 3 H 1.073900 1.808600 0.000000 4 C 2.140513 2.417514 2.572889 0.000000 5 H 2.572883 2.977732 2.553818 1.073900 0.000000 6 H 2.417521 2.191223 2.977776 1.074267 1.808601 7 C 2.803184 3.253335 3.410045 1.381309 2.128342 8 H 3.340288 4.020866 3.728726 2.107018 2.426607 9 C 1.381310 2.119747 2.128339 2.803189 3.410075 10 H 2.107020 3.047971 2.426599 3.340319 3.728802 11 C 3.224924 3.466702 4.106862 2.412190 3.376436 12 H 3.467659 3.370326 4.443842 2.707843 3.761582 13 H 4.105943 4.442299 4.955507 3.376203 4.247701 14 C 2.412190 2.707002 3.376433 3.224902 4.106864 15 H 2.707830 2.560361 3.761573 3.467584 4.443779 16 H 3.376207 3.760905 4.247701 4.105945 4.955545 6 7 8 9 10 6 H 0.000000 7 C 2.119743 0.000000 8 H 3.047970 1.076428 0.000000 9 C 3.253311 2.779632 3.143676 0.000000 10 H 4.020869 3.143676 3.138546 1.076428 0.000000 11 C 2.706988 1.381302 2.106945 2.803089 3.340155 12 H 2.560361 2.120170 3.048149 3.253946 4.021308 13 H 3.760895 2.128036 2.425829 3.408625 3.726954 14 C 3.466626 2.803094 3.340185 1.381301 2.106943 15 H 3.370186 3.253922 4.021310 2.120166 3.048148 16 H 4.442235 3.408654 3.727028 2.128040 2.425837 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.073911 1.808729 0.000000 14 C 2.140330 2.417767 2.571546 0.000000 15 H 2.417774 2.192007 2.977079 1.074242 0.000000 16 H 2.571540 2.977035 2.550797 1.073911 1.808729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070283 -1.206126 0.178313 2 1 0 -1.095655 -1.279824 1.249749 3 1 0 -1.276943 -2.123989 -0.339451 4 6 0 1.070231 -1.206158 0.178353 5 1 0 1.276875 -2.124053 -0.339361 6 1 0 1.095568 -1.279806 1.249793 7 6 0 1.389816 -0.000027 -0.414206 8 1 0 1.569273 0.000084 -1.475570 9 6 0 -1.389816 0.000040 -0.414206 10 1 0 -1.569273 0.000195 -1.475570 11 6 0 1.070191 1.206032 0.178463 12 1 0 1.096047 1.280555 1.249804 13 1 0 1.275433 2.123648 -0.340326 14 6 0 -1.070138 1.206064 0.178503 15 1 0 -1.095960 1.280537 1.249849 16 1 0 -1.275364 2.123712 -0.340237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363840 3.7575865 2.3802751 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8358834771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801406 A.U. after 10 cycles Convg = 0.3897D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036262 0.000101364 0.000029346 2 1 0.000031369 -0.000001636 -0.000014359 3 1 0.000012849 -0.000005605 -0.000027622 4 6 0.000084918 0.000025492 0.000067497 5 1 0.000012989 -0.000006119 -0.000027817 6 1 0.000020299 0.000016302 -0.000023207 7 6 -0.000117639 0.000228371 -0.000065785 8 1 0.000062591 -0.000095525 0.000096780 9 6 0.000142425 -0.000176357 0.000137635 10 1 -0.000079600 0.000125979 -0.000014525 11 6 -0.000034565 -0.000204134 -0.000046315 12 1 0.000013989 0.000008288 -0.000018721 13 1 -0.000065127 0.000062523 -0.000000110 14 6 -0.000156762 -0.000013730 -0.000141919 15 1 0.000020519 -0.000002572 -0.000013350 16 1 0.000015484 -0.000062641 0.000062471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228371 RMS 0.000081910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142829 RMS 0.000044863 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20625 0.00583 0.01401 0.01560 0.01836 Eigenvalues --- 0.01982 0.03891 0.04073 0.05259 0.06224 Eigenvalues --- 0.06253 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07596 0.07850 0.08238 0.08281 0.08683 Eigenvalues --- 0.09742 0.10046 0.12401 0.14982 0.15004 Eigenvalues --- 0.15904 0.19247 0.22432 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34516 0.34598 0.35816 0.38514 0.40362 Eigenvalues --- 0.40706 0.458081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R7 R4 R11 1 0.59221 -0.58043 -0.17804 -0.17804 0.17609 R9 A21 A25 D33 D26 1 0.17609 0.11832 0.11832 0.09802 -0.09800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 -0.00306 -0.00003 -0.20625 2 R2 -0.00410 -0.00705 0.00000 0.00583 3 R3 0.58286 0.59221 0.00000 0.01401 4 R4 -0.05314 -0.17804 -0.00005 0.01560 5 R5 -0.00410 -0.00705 -0.00006 0.01836 6 R6 -0.00301 -0.00306 0.00000 0.01982 7 R7 -0.05314 -0.17804 0.00009 0.03891 8 R8 0.00000 0.02069 0.00000 0.04073 9 R9 0.05312 0.17609 0.00000 0.05259 10 R10 0.00000 0.02069 0.00004 0.06224 11 R11 0.05312 0.17609 0.00000 0.06253 12 R12 0.00301 -0.00193 0.00000 0.06275 13 R13 0.00409 -0.00383 0.00000 0.06420 14 R14 -0.58301 -0.58043 0.00000 0.06595 15 R15 0.00301 -0.00193 0.00001 0.07257 16 R16 0.00409 -0.00383 0.00004 0.07596 17 A1 0.02089 0.00304 0.00000 0.07850 18 A2 -0.00034 -0.05922 0.00003 0.08238 19 A3 0.01444 -0.01559 0.00000 0.08281 20 A4 -0.04295 0.04868 0.00000 0.08683 21 A5 0.04456 0.05689 -0.00002 0.09742 22 A6 -0.10989 -0.08030 0.00002 0.10046 23 A7 -0.04295 0.04868 0.00016 0.12401 24 A8 -0.00034 -0.05921 0.00000 0.14982 25 A9 -0.10989 -0.08030 -0.00002 0.15004 26 A10 0.02089 0.00304 0.00000 0.15904 27 A11 0.04456 0.05689 0.00000 0.19247 28 A12 0.01444 -0.01559 0.00024 0.22432 29 A13 0.00679 0.01139 0.00000 0.34418 30 A14 -0.00002 -0.03031 0.00000 0.34437 31 A15 -0.00678 0.01036 0.00000 0.34437 32 A16 0.00679 0.01140 -0.00001 0.34439 33 A17 -0.00002 -0.03030 0.00000 0.34441 34 A18 -0.00679 0.01035 0.00000 0.34441 35 A19 -0.01445 -0.01810 -0.00002 0.34491 36 A20 -0.04442 -0.04630 -0.00003 0.34516 37 A21 0.10998 0.11832 0.00000 0.34598 38 A22 -0.02086 -0.01676 -0.00014 0.35816 39 A23 0.00018 0.05060 0.00000 0.38514 40 A24 0.04300 -0.01076 0.00001 0.40362 41 A25 0.10998 0.11832 0.00000 0.40706 42 A26 -0.01445 -0.01810 0.00023 0.45808 43 A27 -0.04442 -0.04630 0.000001000.00000 44 A28 0.00018 0.05060 0.000001000.00000 45 A29 0.04300 -0.01077 0.000001000.00000 46 A30 -0.02086 -0.01676 0.000001000.00000 47 D1 0.01622 -0.00463 0.000001000.00000 48 D2 0.00000 -0.00004 0.000001000.00000 49 D3 0.00321 0.04654 0.000001000.00000 50 D4 0.00000 -0.00004 0.000001000.00000 51 D5 -0.01622 0.00455 0.000001000.00000 52 D6 -0.01301 0.05113 0.000001000.00000 53 D7 0.01302 -0.05120 0.000001000.00000 54 D8 -0.00321 -0.04661 0.000001000.00000 55 D9 0.00000 -0.00004 0.000001000.00000 56 D10 -0.00692 -0.07353 0.000001000.00000 57 D11 -0.00550 -0.05015 0.000001000.00000 58 D12 0.16381 0.01853 0.000001000.00000 59 D13 0.16523 0.04191 0.000001000.00000 60 D14 0.05419 0.04980 0.000001000.00000 61 D15 0.05561 0.07318 0.000001000.00000 62 D16 -0.05419 -0.04976 0.000001000.00000 63 D17 -0.05561 -0.07314 0.000001000.00000 64 D18 -0.16381 -0.01850 0.000001000.00000 65 D19 -0.16523 -0.04188 0.000001000.00000 66 D20 0.00692 0.07356 0.000001000.00000 67 D21 0.00550 0.05018 0.000001000.00000 68 D22 0.00568 0.09768 0.000001000.00000 69 D23 -0.16509 -0.07483 0.000001000.00000 70 D24 -0.05543 -0.02714 0.000001000.00000 71 D25 0.00700 0.07451 0.000001000.00000 72 D26 -0.16377 -0.09800 0.000001000.00000 73 D27 -0.05411 -0.05031 0.000001000.00000 74 D28 0.05543 0.02717 0.000001000.00000 75 D29 -0.00567 -0.09765 0.000001000.00000 76 D30 0.16510 0.07485 0.000001000.00000 77 D31 0.05411 0.05033 0.000001000.00000 78 D32 -0.00700 -0.07448 0.000001000.00000 79 D33 0.16377 0.09802 0.000001000.00000 80 D34 0.00000 -0.00004 0.000001000.00000 81 D35 0.00326 0.01539 0.000001000.00000 82 D36 -0.01296 0.00841 0.000001000.00000 83 D37 -0.00326 -0.01546 0.000001000.00000 84 D38 0.00000 -0.00004 0.000001000.00000 85 D39 -0.01622 -0.00701 0.000001000.00000 86 D40 0.01296 -0.00848 0.000001000.00000 87 D41 0.01622 0.00695 0.000001000.00000 88 D42 0.00000 -0.00003 0.000001000.00000 RFO step: Lambda0=4.315221250D-09 Lambda=-1.31452997D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051971 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R2 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R3 4.04498 0.00000 0.00000 -0.00107 -0.00107 4.04392 R4 2.61030 0.00011 0.00000 0.00037 0.00037 2.61067 R5 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R6 2.03007 -0.00002 0.00000 -0.00003 -0.00003 2.03004 R7 2.61029 0.00011 0.00000 0.00037 0.00037 2.61066 R8 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R9 2.61028 0.00012 0.00000 0.00042 0.00042 2.61070 R10 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03409 R11 2.61028 0.00012 0.00000 0.00042 0.00042 2.61070 R12 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R13 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R14 4.04464 0.00004 0.00000 -0.00084 -0.00084 4.04380 R15 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 2.00169 0.00000 0.00000 -0.00021 -0.00021 2.00148 A2 1.59440 0.00002 0.00000 0.00052 0.00052 1.59492 A3 2.07403 0.00002 0.00000 0.00006 0.00006 2.07410 A4 1.76444 0.00001 0.00000 -0.00002 -0.00002 1.76442 A5 2.08863 -0.00002 0.00000 -0.00017 -0.00017 2.08846 A6 1.80426 -0.00002 0.00000 0.00013 0.00013 1.80439 A7 1.76443 0.00001 0.00000 -0.00002 -0.00002 1.76441 A8 1.59440 0.00002 0.00000 0.00052 0.00052 1.59493 A9 1.80425 -0.00002 0.00000 0.00013 0.00013 1.80439 A10 2.00169 0.00000 0.00000 -0.00021 -0.00021 2.00148 A11 2.08864 -0.00002 0.00000 -0.00017 -0.00017 2.08847 A12 2.07403 0.00002 0.00000 0.00006 0.00006 2.07409 A13 2.05064 -0.00007 0.00000 -0.00040 -0.00041 2.05024 A14 2.12328 0.00014 0.00000 0.00024 0.00024 2.12352 A15 2.05054 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A16 2.05064 -0.00008 0.00000 -0.00041 -0.00041 2.05024 A17 2.12328 0.00014 0.00000 0.00024 0.00024 2.12352 A18 2.05053 -0.00008 0.00000 -0.00041 -0.00041 2.05012 A19 2.07477 -0.00002 0.00000 -0.00026 -0.00026 2.07451 A20 2.08813 0.00001 0.00000 0.00009 0.00009 2.08821 A21 1.80433 -0.00003 0.00000 0.00008 0.00008 1.80441 A22 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 A23 1.59485 0.00002 0.00000 0.00036 0.00036 1.59521 A24 1.76309 0.00005 0.00000 0.00031 0.00031 1.76341 A25 1.80432 -0.00003 0.00000 0.00008 0.00008 1.80441 A26 2.07476 -0.00002 0.00000 -0.00026 -0.00026 2.07451 A27 2.08813 0.00001 0.00000 0.00009 0.00009 2.08822 A28 1.59486 0.00002 0.00000 0.00036 0.00036 1.59522 A29 1.76308 0.00005 0.00000 0.00031 0.00031 1.76340 A30 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 D1 2.01567 0.00000 0.00000 -0.00009 -0.00009 2.01558 D2 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D3 -2.09613 -0.00002 0.00000 -0.00023 -0.00023 -2.09636 D4 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D5 -2.01576 0.00000 0.00000 0.00010 0.00010 -2.01566 D6 2.17134 -0.00003 0.00000 -0.00014 -0.00014 2.17120 D7 -2.17143 0.00003 0.00000 0.00015 0.00015 -2.17128 D8 2.09604 0.00002 0.00000 0.00025 0.00025 2.09629 D9 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D10 -2.91282 -0.00002 0.00000 -0.00077 -0.00077 -2.91358 D11 0.59941 0.00004 0.00000 0.00107 0.00107 0.60048 D12 -0.30211 -0.00002 0.00000 -0.00148 -0.00148 -0.30359 D13 -3.07306 0.00004 0.00000 0.00036 0.00036 -3.07271 D14 1.64030 -0.00004 0.00000 -0.00149 -0.00149 1.63881 D15 -1.13066 0.00002 0.00000 0.00035 0.00035 -1.13031 D16 -1.64026 0.00004 0.00000 0.00148 0.00148 -1.63878 D17 1.13070 -0.00002 0.00000 -0.00035 -0.00035 1.13034 D18 0.30214 0.00002 0.00000 0.00147 0.00147 0.30361 D19 3.07310 -0.00004 0.00000 -0.00037 -0.00037 3.07273 D20 2.91285 0.00002 0.00000 0.00076 0.00076 2.91361 D21 -0.59938 -0.00004 0.00000 -0.00108 -0.00108 -0.60045 D22 0.60020 0.00002 0.00000 0.00076 0.00076 0.60096 D23 -3.07123 -0.00002 0.00000 -0.00012 -0.00012 -3.07135 D24 -1.13069 0.00003 0.00000 0.00037 0.00037 -1.13032 D25 -2.91201 -0.00003 0.00000 -0.00107 -0.00107 -2.91308 D26 -0.30025 -0.00008 0.00000 -0.00196 -0.00196 -0.30221 D27 1.64029 -0.00003 0.00000 -0.00146 -0.00146 1.63882 D28 1.13073 -0.00003 0.00000 -0.00038 -0.00038 1.13036 D29 -0.60016 -0.00002 0.00000 -0.00077 -0.00077 -0.60093 D30 3.07126 0.00002 0.00000 0.00011 0.00011 3.07138 D31 -1.64025 0.00003 0.00000 0.00146 0.00146 -1.63879 D32 2.91204 0.00003 0.00000 0.00106 0.00106 2.91311 D33 0.30028 0.00008 0.00000 0.00195 0.00195 0.30223 D34 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D35 2.09695 -0.00002 0.00000 -0.00014 -0.00014 2.09680 D36 -2.17033 -0.00002 0.00000 -0.00025 -0.00025 -2.17059 D37 -2.09704 0.00002 0.00000 0.00016 0.00016 -2.09688 D38 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D39 2.01586 0.00000 0.00000 -0.00010 -0.00010 2.01576 D40 2.17024 0.00002 0.00000 0.00027 0.00027 2.17051 D41 -2.01595 0.00000 0.00000 0.00012 0.00012 -2.01583 D42 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002222 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-6.550909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159372 -0.261972 0.034890 2 1 0 -0.042988 0.076727 1.034064 3 1 0 1.155906 -0.063328 -0.312672 4 6 0 -0.905629 1.396528 -0.798497 5 1 0 -0.114764 1.915491 -1.306972 6 1 0 -1.133823 1.775376 0.180492 7 6 0 -1.910726 0.795468 -1.531339 8 1 0 -1.725307 0.618904 -2.576836 9 6 0 -0.527458 -1.358707 -0.448839 10 1 0 -0.164836 -1.811284 -1.355646 11 6 0 -2.903461 0.049778 -0.925509 12 1 0 -3.254907 0.345875 0.045446 13 1 0 -3.631640 -0.456790 -1.530886 14 6 0 -1.838510 -1.608653 -0.092085 15 1 0 -2.163816 -1.353181 0.899304 16 1 0 -2.362106 -2.433857 -0.537305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073936 1.808497 0.000000 4 C 2.139949 2.417500 2.572378 0.000000 5 H 2.572370 2.977693 2.553225 1.073935 0.000000 6 H 2.417508 2.191785 2.977734 1.074252 1.808497 7 C 2.802956 3.253665 3.409826 1.381504 2.128444 8 H 3.339022 4.020293 3.727367 2.106908 2.426426 9 C 1.381504 2.119949 2.128440 2.802961 3.409850 10 H 2.106909 3.047974 2.426417 3.339048 3.727429 11 C 3.224981 3.467415 4.106924 2.412717 3.376867 12 H 3.467981 3.371384 4.444205 2.708361 3.762077 13 H 4.106261 4.443201 4.955749 3.376732 4.248091 14 C 2.412717 2.707880 3.376864 3.224964 4.106926 15 H 2.708349 2.561388 3.762068 3.467919 4.444152 16 H 3.376736 3.761721 4.248091 4.106263 4.955781 6 7 8 9 10 6 H 0.000000 7 C 2.119944 0.000000 8 H 3.047973 1.076392 0.000000 9 C 3.253646 2.779516 3.142317 0.000000 10 H 4.020297 3.142317 3.135632 1.076392 0.000000 11 C 2.707868 1.381524 2.106854 2.802933 3.338957 12 H 2.561388 2.120190 3.048046 3.254058 4.020563 13 H 3.761711 2.128308 2.425951 3.408845 3.726136 14 C 3.467353 2.802938 3.338983 1.381523 2.106853 15 H 3.371268 3.254040 4.020567 2.120186 3.048045 16 H 4.443148 3.408869 3.726198 2.128312 2.425959 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.073935 1.808597 0.000000 14 C 2.139885 2.417700 2.571430 0.000000 15 H 2.417708 2.192338 2.977221 1.074216 0.000000 16 H 2.571422 2.977181 2.551022 1.073935 1.808597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069995 -1.206371 0.178315 2 1 0 -1.095926 -1.280496 1.249692 3 1 0 -1.276640 -2.124111 -0.339747 4 6 0 1.069954 -1.206396 0.178349 5 1 0 1.276585 -2.124163 -0.339671 6 1 0 1.095858 -1.280478 1.249730 7 6 0 1.389758 -0.000033 -0.414075 8 1 0 1.567816 0.000056 -1.475637 9 6 0 -1.389758 0.000021 -0.414075 10 1 0 -1.567816 0.000147 -1.475637 11 6 0 1.069963 1.206321 0.178419 12 1 0 1.096203 1.280910 1.249721 13 1 0 1.275539 2.123928 -0.340304 14 6 0 -1.069922 1.206346 0.178453 15 1 0 -1.096135 1.280892 1.249759 16 1 0 -1.275483 2.123979 -0.340229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587301 2.3802619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300036071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802219 A.U. after 8 cycles Convg = 0.8612D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031500 -0.000042501 0.000007111 2 1 0.000005163 0.000002919 0.000001299 3 1 -0.000012885 -0.000012453 -0.000035727 4 6 -0.000051503 -0.000011381 -0.000008359 5 1 -0.000002292 -0.000029274 -0.000027725 6 1 0.000004670 0.000004457 0.000000617 7 6 -0.000080801 0.000081157 0.000053209 8 1 0.000029130 -0.000036443 0.000040092 9 6 0.000001496 -0.000046348 0.000117402 10 1 -0.000028990 0.000053993 -0.000005367 11 6 0.000088272 -0.000026448 -0.000082230 12 1 0.000005886 0.000008129 0.000017066 13 1 -0.000019420 0.000050493 -0.000013106 14 6 0.000055985 0.000023785 -0.000107305 15 1 0.000002347 0.000012909 0.000014479 16 1 0.000034441 -0.000032996 0.000028542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117402 RMS 0.000042300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095250 RMS 0.000024690 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20310 0.00583 0.01401 0.01418 0.01764 Eigenvalues --- 0.01983 0.03804 0.04074 0.05261 0.06120 Eigenvalues --- 0.06180 0.06273 0.06422 0.06597 0.07255 Eigenvalues --- 0.07554 0.07850 0.08222 0.08280 0.08682 Eigenvalues --- 0.09749 0.10099 0.11285 0.14974 0.14994 Eigenvalues --- 0.15906 0.19251 0.22053 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34496 Eigenvalues --- 0.34534 0.34598 0.35671 0.38513 0.40349 Eigenvalues --- 0.40707 0.464191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R14 R7 R4 R9 1 0.60554 -0.57016 -0.17771 -0.17771 0.17686 R11 A21 A25 D22 D29 1 0.17686 0.11773 0.11773 0.09529 -0.09526 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 -0.00281 -0.00003 -0.20310 2 R2 -0.00410 -0.00700 0.00000 0.00583 3 R3 0.58290 0.60554 0.00000 0.01401 4 R4 -0.05313 -0.17771 0.00006 0.01418 5 R5 -0.00410 -0.00700 0.00000 0.01764 6 R6 -0.00301 -0.00281 0.00000 0.01983 7 R7 -0.05313 -0.17771 0.00005 0.03804 8 R8 0.00000 0.02088 0.00000 0.04074 9 R9 0.05312 0.17686 0.00000 0.05261 10 R10 0.00000 0.02088 -0.00001 0.06120 11 R11 0.05312 0.17686 0.00002 0.06180 12 R12 0.00301 -0.00193 0.00000 0.06273 13 R13 0.00409 -0.00377 0.00000 0.06422 14 R14 -0.58302 -0.57016 0.00000 0.06597 15 R15 0.00301 -0.00193 0.00000 0.07255 16 R16 0.00409 -0.00377 0.00001 0.07554 17 A1 0.02092 0.00235 0.00000 0.07850 18 A2 -0.00031 -0.05970 -0.00001 0.08222 19 A3 0.01450 -0.01596 0.00000 0.08280 20 A4 -0.04299 0.05143 0.00000 0.08682 21 A5 0.04457 0.05739 -0.00001 0.09749 22 A6 -0.10988 -0.08141 -0.00002 0.10099 23 A7 -0.04299 0.05143 0.00011 0.11285 24 A8 -0.00031 -0.05970 0.00000 0.14974 25 A9 -0.10988 -0.08142 0.00000 0.14994 26 A10 0.02092 0.00235 0.00000 0.15906 27 A11 0.04457 0.05740 0.00000 0.19251 28 A12 0.01450 -0.01596 0.00008 0.22053 29 A13 0.00677 0.01109 0.00000 0.34417 30 A14 -0.00002 -0.02769 0.00000 0.34437 31 A15 -0.00676 0.00993 0.00000 0.34437 32 A16 0.00676 0.01109 0.00001 0.34441 33 A17 -0.00001 -0.02768 0.00000 0.34441 34 A18 -0.00676 0.00992 0.00000 0.34441 35 A19 -0.01450 -0.01630 0.00001 0.34496 36 A20 -0.04447 -0.04641 0.00001 0.34534 37 A21 0.10997 0.11773 0.00000 0.34598 38 A22 -0.02090 -0.01601 -0.00005 0.35671 39 A23 0.00019 0.04878 0.00000 0.38513 40 A24 0.04301 -0.01332 0.00001 0.40349 41 A25 0.10996 0.11773 0.00000 0.40707 42 A26 -0.01450 -0.01630 -0.00016 0.46419 43 A27 -0.04447 -0.04641 0.000001000.00000 44 A28 0.00019 0.04879 0.000001000.00000 45 A29 0.04301 -0.01332 0.000001000.00000 46 A30 -0.02090 -0.01601 0.000001000.00000 47 D1 0.01623 -0.00510 0.000001000.00000 48 D2 0.00000 -0.00004 0.000001000.00000 49 D3 0.00322 0.04735 0.000001000.00000 50 D4 0.00000 -0.00004 0.000001000.00000 51 D5 -0.01623 0.00503 0.000001000.00000 52 D6 -0.01301 0.05241 0.000001000.00000 53 D7 0.01301 -0.05248 0.000001000.00000 54 D8 -0.00322 -0.04742 0.000001000.00000 55 D9 0.00000 -0.00003 0.000001000.00000 56 D10 -0.00693 -0.06943 0.000001000.00000 57 D11 -0.00552 -0.05178 0.000001000.00000 58 D12 0.16379 0.02115 0.000001000.00000 59 D13 0.16520 0.03879 0.000001000.00000 60 D14 0.05416 0.05531 0.000001000.00000 61 D15 0.05557 0.07296 0.000001000.00000 62 D16 -0.05416 -0.05528 0.000001000.00000 63 D17 -0.05557 -0.07292 0.000001000.00000 64 D18 -0.16379 -0.02112 0.000001000.00000 65 D19 -0.16520 -0.03876 0.000001000.00000 66 D20 0.00693 0.06946 0.000001000.00000 67 D21 0.00552 0.05181 0.000001000.00000 68 D22 0.00566 0.09529 0.000001000.00000 69 D23 -0.16509 -0.07164 0.000001000.00000 70 D24 -0.05541 -0.02758 0.000001000.00000 71 D25 0.00699 0.07788 0.000001000.00000 72 D26 -0.16375 -0.08905 0.000001000.00000 73 D27 -0.05408 -0.04498 0.000001000.00000 74 D28 0.05541 0.02761 0.000001000.00000 75 D29 -0.00566 -0.09526 0.000001000.00000 76 D30 0.16509 0.07166 0.000001000.00000 77 D31 0.05408 0.04501 0.000001000.00000 78 D32 -0.00699 -0.07786 0.000001000.00000 79 D33 0.16376 0.08907 0.000001000.00000 80 D34 0.00000 -0.00004 0.000001000.00000 81 D35 0.00326 0.01670 0.000001000.00000 82 D36 -0.01297 0.00979 0.000001000.00000 83 D37 -0.00326 -0.01677 0.000001000.00000 84 D38 0.00000 -0.00004 0.000001000.00000 85 D39 -0.01623 -0.00695 0.000001000.00000 86 D40 0.01297 -0.00985 0.000001000.00000 87 D41 0.01623 0.00688 0.000001000.00000 88 D42 0.00000 -0.00003 0.000001000.00000 RFO step: Lambda0=3.937436863D-09 Lambda=-5.11267375D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036995 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R3 4.04392 0.00001 0.00000 -0.00060 -0.00060 4.04331 R4 2.61067 -0.00007 0.00000 -0.00020 -0.00020 2.61047 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R6 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R7 2.61066 -0.00007 0.00000 -0.00020 -0.00020 2.61046 R8 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R9 2.61070 -0.00010 0.00000 -0.00017 -0.00017 2.61053 R10 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03405 R11 2.61070 -0.00010 0.00000 -0.00017 -0.00017 2.61053 R12 2.02997 0.00002 0.00000 0.00008 0.00008 2.03006 R13 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R14 4.04380 0.00004 0.00000 -0.00061 -0.00061 4.04319 R15 2.02997 0.00002 0.00000 0.00008 0.00008 2.03006 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 2.00148 0.00001 0.00000 0.00005 0.00005 2.00153 A2 1.59492 0.00000 0.00000 0.00031 0.00031 1.59523 A3 2.07410 0.00001 0.00000 0.00014 0.00014 2.07424 A4 1.76442 0.00000 0.00000 -0.00014 -0.00014 1.76428 A5 2.08846 -0.00002 0.00000 -0.00032 -0.00032 2.08814 A6 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A7 1.76441 0.00000 0.00000 -0.00014 -0.00014 1.76427 A8 1.59493 0.00000 0.00000 0.00031 0.00031 1.59524 A9 1.80439 0.00000 0.00000 0.00013 0.00013 1.80452 A10 2.00148 0.00001 0.00000 0.00005 0.00005 2.00153 A11 2.08847 -0.00002 0.00000 -0.00032 -0.00032 2.08814 A12 2.07409 0.00001 0.00000 0.00014 0.00014 2.07424 A13 2.05024 -0.00002 0.00000 -0.00031 -0.00031 2.04992 A14 2.12352 0.00004 0.00000 0.00009 0.00009 2.12361 A15 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A16 2.05024 -0.00002 0.00000 -0.00032 -0.00032 2.04992 A17 2.12352 0.00004 0.00000 0.00009 0.00009 2.12361 A18 2.05012 -0.00002 0.00000 -0.00022 -0.00022 2.04990 A19 2.07451 0.00000 0.00000 -0.00017 -0.00017 2.07434 A20 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08808 A21 1.80441 0.00000 0.00000 0.00012 0.00012 1.80454 A22 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A23 1.59521 0.00000 0.00000 0.00009 0.00009 1.59530 A24 1.76341 0.00004 0.00000 0.00049 0.00049 1.76390 A25 1.80441 0.00000 0.00000 0.00013 0.00013 1.80453 A26 2.07451 0.00000 0.00000 -0.00017 -0.00017 2.07434 A27 2.08822 -0.00001 0.00000 -0.00014 -0.00014 2.08808 A28 1.59522 0.00000 0.00000 0.00009 0.00009 1.59531 A29 1.76340 0.00004 0.00000 0.00050 0.00050 1.76389 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 2.01558 0.00001 0.00000 0.00013 0.00013 2.01571 D2 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D3 -2.09636 -0.00001 0.00000 -0.00023 -0.00023 -2.09660 D4 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D5 -2.01566 -0.00001 0.00000 -0.00008 -0.00008 -2.01574 D6 2.17120 -0.00002 0.00000 -0.00034 -0.00034 2.17087 D7 -2.17128 0.00002 0.00000 0.00039 0.00039 -2.17089 D8 2.09629 0.00002 0.00000 0.00028 0.00028 2.09657 D9 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D10 -2.91358 -0.00001 0.00000 -0.00060 -0.00060 -2.91419 D11 0.60048 0.00002 0.00000 0.00079 0.00079 0.60128 D12 -0.30359 0.00000 0.00000 -0.00086 -0.00086 -0.30445 D13 -3.07271 0.00003 0.00000 0.00054 0.00054 -3.07217 D14 1.63881 -0.00001 0.00000 -0.00110 -0.00110 1.63771 D15 -1.13031 0.00002 0.00000 0.00030 0.00030 -1.13001 D16 -1.63878 0.00001 0.00000 0.00107 0.00107 -1.63770 D17 1.13034 -0.00002 0.00000 -0.00032 -0.00032 1.13002 D18 0.30361 0.00000 0.00000 0.00084 0.00084 0.30445 D19 3.07273 -0.00003 0.00000 -0.00056 -0.00056 3.07217 D20 2.91361 0.00001 0.00000 0.00058 0.00058 2.91420 D21 -0.60045 -0.00002 0.00000 -0.00081 -0.00081 -0.60127 D22 0.60096 0.00001 0.00000 0.00043 0.00043 0.60139 D23 -3.07135 -0.00002 0.00000 -0.00034 -0.00034 -3.07169 D24 -1.13032 0.00002 0.00000 0.00030 0.00030 -1.13002 D25 -2.91308 -0.00002 0.00000 -0.00099 -0.00099 -2.91407 D26 -0.30221 -0.00005 0.00000 -0.00175 -0.00175 -0.30396 D27 1.63882 -0.00001 0.00000 -0.00111 -0.00111 1.63771 D28 1.13036 -0.00002 0.00000 -0.00032 -0.00032 1.13003 D29 -0.60093 -0.00001 0.00000 -0.00045 -0.00045 -0.60139 D30 3.07138 0.00002 0.00000 0.00032 0.00032 3.07169 D31 -1.63879 0.00001 0.00000 0.00109 0.00109 -1.63770 D32 2.91311 0.00002 0.00000 0.00097 0.00097 2.91407 D33 0.30223 0.00005 0.00000 0.00173 0.00173 0.30397 D34 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D35 2.09680 -0.00001 0.00000 -0.00010 -0.00010 2.09670 D36 -2.17059 0.00000 0.00000 -0.00008 -0.00008 -2.17067 D37 -2.09688 0.00001 0.00000 0.00015 0.00015 -2.09673 D38 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D39 2.01576 0.00001 0.00000 0.00004 0.00004 2.01580 D40 2.17051 0.00000 0.00000 0.00013 0.00013 2.17064 D41 -2.01583 -0.00001 0.00000 0.00001 0.00001 -2.01583 D42 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001687 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.536545D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1399 1.5481 3.3639 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1399 3.3639 1.5481 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6765 106.6558 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.3822 112.9206 112.0107 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8371 113.037 121.6515 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.0938 111.4176 98.0287 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.6599 112.9145 121.869 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.384 100.0 60.9891 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.0933 111.4176 98.0289 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.3827 112.9207 112.0104 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.3838 100.0 60.9894 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6765 106.6559 116.4789 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6603 112.9145 121.869 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8368 113.037 121.6515 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.4699 115.7287 118.9809 -DE/DX = 0.0 ! ! A14 A(4,7,11) 121.6689 125.2857 125.2858 -DE/DX = 0.0 ! ! A15 A(8,7,11) 117.4633 118.9809 115.7286 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.4699 115.7286 118.9809 -DE/DX = 0.0 ! ! A17 A(1,9,14) 121.6689 125.2858 125.2857 -DE/DX = 0.0 ! ! A18 A(10,9,14) 117.4633 118.9809 115.7287 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.8608 121.6515 113.037 -DE/DX = 0.0 ! ! A20 A(7,11,13) 119.6458 121.869 112.9145 -DE/DX = 0.0 ! ! A21 A(7,11,14) 103.3852 60.9891 100.0 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.6893 116.4789 106.6558 -DE/DX = 0.0 ! ! A23 A(12,11,14) 91.3987 112.0107 112.9206 -DE/DX = 0.0 ! ! A24 A(13,11,14) 101.0357 98.0287 111.4176 -DE/DX = 0.0 ! ! A25 A(9,14,11) 103.385 60.9894 100.0 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8605 121.6515 113.0371 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.6462 121.869 112.9145 -DE/DX = 0.0 ! ! A28 A(11,14,15) 91.3992 112.0104 112.9207 -DE/DX = 0.0 ! ! A29 A(11,14,16) 101.0352 98.0289 111.4176 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6894 116.4789 106.6558 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.4843 120.009 122.8678 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0024 0.0 0.0002 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -120.1128 -120.3967 -115.0265 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0022 0.0 0.0002 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.4889 -120.009 -122.8675 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 124.4007 119.5943 122.1059 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -124.405 -119.5943 -122.1057 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 120.1084 120.3967 115.0266 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -0.0021 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -166.936 -179.0744 179.8957 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 34.4051 1.7246 0.7186 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -17.3942 -57.8829 -0.387 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -176.0531 122.916 -179.5641 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 93.8969 60.6132 80.5971 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -64.762 -118.5879 -98.58 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.8949 -60.6124 -80.5976 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 64.764 118.5885 98.5797 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 17.3956 57.8837 0.387 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 176.0545 -122.9154 179.5642 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 166.9377 179.0751 -179.896 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -34.4034 -1.724 -0.7187 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 34.4326 0.7186 1.7245 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -175.9755 -179.5641 122.916 -DE/DX = 0.0 ! ! D24 D(4,7,11,14) -64.7626 -98.58 -118.5879 -DE/DX = 0.0 ! ! D25 D(8,7,11,12) -166.9071 179.8957 -179.0744 -DE/DX = 0.0 ! ! D26 D(8,7,11,13) -17.3152 -0.387 -57.8829 -DE/DX = 0.0 ! ! D27 D(8,7,11,14) 93.8976 80.597 60.6132 -DE/DX = 0.0 ! ! D28 D(1,9,14,11) 64.7646 98.5797 118.5885 -DE/DX = 0.0 ! ! D29 D(1,9,14,15) -34.431 -0.7187 -1.724 -DE/DX = 0.0 ! ! D30 D(1,9,14,16) 175.9768 179.5642 -122.9154 -DE/DX = 0.0 ! ! D31 D(10,9,14,11) -93.8956 -80.5976 -60.6124 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) 166.9088 -179.896 179.0751 -DE/DX = 0.0 ! ! D33 D(10,9,14,16) 17.3166 0.387 57.8837 -DE/DX = 0.0 ! ! D34 D(7,11,14,9) -0.0021 0.0 0.0 -DE/DX = 0.0 ! ! D35 D(7,11,14,15) 120.138 115.0266 120.3967 -DE/DX = 0.0 ! ! D36 D(7,11,14,16) -124.3654 -122.1057 -119.5943 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) -120.1424 -115.0264 -120.3967 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -0.0023 0.0002 0.0 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.4943 122.8678 120.009 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) 124.3611 122.1059 119.5943 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.4988 -122.8675 -120.0089 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -0.0022 0.0002 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159372 -0.261972 0.034890 2 1 0 -0.042988 0.076727 1.034064 3 1 0 1.155906 -0.063328 -0.312672 4 6 0 -0.905629 1.396528 -0.798497 5 1 0 -0.114764 1.915491 -1.306972 6 1 0 -1.133823 1.775376 0.180492 7 6 0 -1.910726 0.795468 -1.531339 8 1 0 -1.725307 0.618904 -2.576836 9 6 0 -0.527458 -1.358707 -0.448839 10 1 0 -0.164836 -1.811284 -1.355646 11 6 0 -2.903461 0.049778 -0.925509 12 1 0 -3.254907 0.345875 0.045446 13 1 0 -3.631640 -0.456790 -1.530886 14 6 0 -1.838510 -1.608653 -0.092085 15 1 0 -2.163816 -1.353181 0.899304 16 1 0 -2.362106 -2.433857 -0.537305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073936 1.808497 0.000000 4 C 2.139949 2.417500 2.572378 0.000000 5 H 2.572370 2.977693 2.553225 1.073935 0.000000 6 H 2.417508 2.191785 2.977734 1.074252 1.808497 7 C 2.802956 3.253665 3.409826 1.381504 2.128444 8 H 3.339022 4.020293 3.727367 2.106908 2.426426 9 C 1.381504 2.119949 2.128440 2.802961 3.409850 10 H 2.106909 3.047974 2.426417 3.339048 3.727429 11 C 3.224981 3.467415 4.106924 2.412717 3.376867 12 H 3.467981 3.371384 4.444205 2.708361 3.762077 13 H 4.106261 4.443201 4.955749 3.376732 4.248091 14 C 2.412717 2.707880 3.376864 3.224964 4.106926 15 H 2.708349 2.561388 3.762068 3.467919 4.444152 16 H 3.376736 3.761721 4.248091 4.106263 4.955781 6 7 8 9 10 6 H 0.000000 7 C 2.119944 0.000000 8 H 3.047973 1.076392 0.000000 9 C 3.253646 2.779516 3.142317 0.000000 10 H 4.020297 3.142317 3.135632 1.076392 0.000000 11 C 2.707868 1.381524 2.106854 2.802933 3.338957 12 H 2.561388 2.120190 3.048046 3.254058 4.020563 13 H 3.761711 2.128308 2.425951 3.408845 3.726136 14 C 3.467353 2.802938 3.338983 1.381523 2.106853 15 H 3.371268 3.254040 4.020567 2.120186 3.048045 16 H 4.443148 3.408869 3.726198 2.128312 2.425959 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.073935 1.808597 0.000000 14 C 2.139885 2.417700 2.571430 0.000000 15 H 2.417708 2.192338 2.977221 1.074216 0.000000 16 H 2.571422 2.977181 2.551022 1.073935 1.808597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069995 -1.206371 0.178315 2 1 0 -1.095926 -1.280496 1.249692 3 1 0 -1.276640 -2.124111 -0.339747 4 6 0 1.069954 -1.206396 0.178349 5 1 0 1.276585 -2.124163 -0.339671 6 1 0 1.095858 -1.280478 1.249730 7 6 0 1.389758 -0.000033 -0.414075 8 1 0 1.567816 0.000056 -1.475637 9 6 0 -1.389758 0.000021 -0.414075 10 1 0 -1.567816 0.000147 -1.475637 11 6 0 1.069963 1.206321 0.178419 12 1 0 1.096203 1.280910 1.249721 13 1 0 1.275539 2.123928 -0.340304 14 6 0 -1.069922 1.206346 0.178453 15 1 0 -1.096135 1.280892 1.249759 16 1 0 -1.275483 2.123979 -0.340229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587301 2.3802619 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40839 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342095 0.395203 0.392447 0.081185 -0.009486 -0.016304 2 H 0.395203 0.477490 -0.023494 -0.016304 0.000227 -0.001579 3 H 0.392447 -0.023494 0.468318 -0.009486 -0.000080 0.000227 4 C 0.081185 -0.016304 -0.009486 5.342094 0.392447 0.395204 5 H -0.009486 0.000227 -0.000080 0.392447 0.468317 -0.023494 6 H -0.016304 -0.001579 0.000227 0.395204 -0.023494 0.477492 7 C -0.032994 -0.000075 0.000416 0.439221 -0.044181 -0.054344 8 H 0.000470 -0.000006 -0.000007 -0.043416 -0.002364 0.002373 9 C 0.439221 -0.054343 -0.044182 -0.032994 0.000416 -0.000075 10 H -0.043416 0.002373 -0.002364 0.000470 -0.000007 -0.000006 11 C -0.020012 0.000333 0.000120 -0.105841 0.003244 0.000913 12 H 0.000331 -0.000069 -0.000004 0.000913 -0.000029 0.001744 13 H 0.000120 -0.000004 -0.000001 0.003246 -0.000058 -0.000029 14 C -0.105841 0.000913 0.003244 -0.020012 0.000120 0.000333 15 H 0.000913 0.001744 -0.000029 0.000331 -0.000004 -0.000069 16 H 0.003246 -0.000029 -0.000058 0.000120 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.032994 0.000470 0.439221 -0.043416 -0.020012 0.000331 2 H -0.000075 -0.000006 -0.054343 0.002373 0.000333 -0.000069 3 H 0.000416 -0.000007 -0.044182 -0.002364 0.000120 -0.000004 4 C 0.439221 -0.043416 -0.032994 0.000470 -0.105841 0.000913 5 H -0.044181 -0.002364 0.000416 -0.000007 0.003244 -0.000029 6 H -0.054344 0.002373 -0.000075 -0.000006 0.000913 0.001744 7 C 5.282000 0.407739 -0.086042 -0.000296 0.439272 -0.054283 8 H 0.407739 0.469636 -0.000296 0.000041 -0.043426 0.002370 9 C -0.086042 -0.000296 5.282000 0.407739 -0.033006 -0.000077 10 H -0.000296 0.000041 0.407739 0.469636 0.000475 -0.000006 11 C 0.439272 -0.043426 -0.033006 0.000475 5.342201 0.395205 12 H -0.054283 0.002370 -0.000077 -0.000006 0.395205 0.477356 13 H -0.044215 -0.002365 0.000419 -0.000007 0.392445 -0.023482 14 C -0.033006 0.000475 0.439271 -0.043426 0.081099 -0.016282 15 H -0.000077 -0.000006 -0.054284 0.002370 -0.016282 -0.001577 16 H 0.000419 -0.000007 -0.044215 -0.002365 -0.009506 0.000227 13 14 15 16 1 C 0.000120 -0.105841 0.000913 0.003246 2 H -0.000004 0.000913 0.001744 -0.000029 3 H -0.000001 0.003244 -0.000029 -0.000058 4 C 0.003246 -0.020012 0.000331 0.000120 5 H -0.000058 0.000120 -0.000004 -0.000001 6 H -0.000029 0.000333 -0.000069 -0.000004 7 C -0.044215 -0.033006 -0.000077 0.000419 8 H -0.002365 0.000475 -0.000006 -0.000007 9 C 0.000419 0.439271 -0.054284 -0.044215 10 H -0.000007 -0.043426 0.002370 -0.002365 11 C 0.392445 0.081099 -0.016282 -0.009506 12 H -0.023482 -0.016282 -0.001577 0.000227 13 H 0.468327 -0.009506 0.000227 -0.000082 14 C -0.009506 5.342200 0.395205 0.392445 15 H 0.000227 0.395205 0.477357 -0.023481 16 H -0.000082 0.392445 -0.023481 0.468326 Mulliken atomic charges: 1 1 C -0.427179 2 H 0.217619 3 H 0.214932 4 C -0.427178 5 H 0.214933 6 H 0.217618 7 C -0.219555 8 H 0.208789 9 C -0.219555 10 H 0.208789 11 C -0.427235 12 H 0.217664 13 H 0.214965 14 C -0.427234 15 H 0.217662 16 H 0.214966 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 4 C 0.005373 7 C -0.010766 9 C -0.010766 11 C 0.005393 14 C 0.005394 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8217 YY= -35.7144 ZZ= -36.1432 XY= 0.0001 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1787 ZZ= 2.7499 XY= 0.0001 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2550 XZZ= 0.0000 YZZ= 0.0052 YYZ= -1.4196 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1618 YYYY= -307.7429 ZZZZ= -89.1465 XXXY= 0.0007 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0020 XXYY= -116.4775 XXZZ= -75.9875 YYZZ= -68.2377 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.288300036071D+02 E-N=-9.960052211347D+02 KE= 2.312128586460D+02 1|1|UNPC-CHWS-LAP69|FTS|RHF|3-21G|C6H10|MTS110|26-Oct-2012|0||# opt=qs t2 freq hf/3-21g geom=connectivity||MS_15_hexadiene_boat_QST2_OPT_FREQ _react||0,1|C,0.159372351,-0.261972478,0.0348897217|H,-0.0429875642,0. 0767265651,1.0340643882|H,1.1559056168,-0.0633279488,-0.3126723047|C,- 0.9056287351,1.3965278719,-0.7984967441|H,-0.1147635785,1.9154907057,- 1.3069720297|H,-1.1338229327,1.7753764749,0.1804916253|C,-1.910726318, 0.7954681054,-1.531339212|H,-1.7253067839,0.6189037334,-2.5768359813|C ,-0.5274576182,-1.3587065586,-0.4488391541|H,-0.1648359233,-1.81128371 06,-1.3556458097|C,-2.9034613133,0.0497777721,-0.9255089211|H,-3.25490 6588,0.345875104,0.0454457912|H,-3.6316401315,-0.4567904695,-1.5308858 623|C,-1.8385099022,-1.6086525143,-0.0920850476|H,-2.1638158068,-1.353 1814465,0.8993036547|H,-2.3621059521,-2.4338573762,-0.5373050047||Vers ion=EM64W-G09RevC.01|State=1-A|HF=-231.6028022|RMSD=8.612e-009|RMSF=4. 230e-005|Dipole=-0.0163296,0.0183067,0.057297|Quadrupole=0.6648481,-1. 7315974,1.0667493,2.6360326,-1.2364399,1.9570596|PG=C01 [X(C6H10)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 13:00:15 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Anti\MS_15_hexadiene_boat_QST2_OPT_FREQ_react.chk ---------------------------------------- MS_15_hexadiene_boat_QST2_OPT_FREQ_react ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.159372351,-0.261972478,0.0348897217 H,0,-0.0429875642,0.0767265651,1.0340643882 H,0,1.1559056168,-0.0633279488,-0.3126723047 C,0,-0.9056287351,1.3965278719,-0.7984967441 H,0,-0.1147635785,1.9154907057,-1.3069720297 H,0,-1.1338229327,1.7753764749,0.1804916253 C,0,-1.910726318,0.7954681054,-1.531339212 H,0,-1.7253067839,0.6189037334,-2.5768359813 C,0,-0.5274576182,-1.3587065586,-0.4488391541 H,0,-0.1648359233,-1.8112837106,-1.3556458097 C,0,-2.9034613133,0.0497777721,-0.9255089211 H,0,-3.254906588,0.345875104,0.0454457912 H,0,-3.6316401315,-0.4567904695,-1.5308858623 C,0,-1.8385099022,-1.6086525143,-0.0920850476 H,0,-2.1638158068,-1.3531814465,0.8993036547 H,0,-2.3621059521,-2.4338573762,-0.5373050047 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1399 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R9 R(7,11) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3815 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1399 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6765 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.3822 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 118.8371 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 101.0938 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 119.6599 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.384 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 101.0933 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 91.3827 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 103.3838 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.6765 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 119.6603 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 118.8368 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 117.4699 calculate D2E/DX2 analytically ! ! A14 A(4,7,11) 121.6689 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 117.4633 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 117.4699 calculate D2E/DX2 analytically ! ! A17 A(1,9,14) 121.6689 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.4633 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 118.8608 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 119.6458 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 103.3852 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.6893 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 91.3987 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 101.0357 calculate D2E/DX2 analytically ! ! A25 A(9,14,11) 103.385 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 118.8605 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 119.6462 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 91.3992 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 101.0352 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6894 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 115.4843 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0024 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -120.1128 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0022 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -115.4889 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 124.4007 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) -124.405 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) 120.1084 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) -0.0021 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -166.936 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,14) 34.4051 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) -17.3942 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,14) -176.0531 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) 93.8969 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,14) -64.762 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) -93.8949 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,11) 64.764 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) 17.3956 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,11) 176.0545 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) 166.9377 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,11) -34.4034 calculate D2E/DX2 analytically ! ! D22 D(4,7,11,12) 34.4326 calculate D2E/DX2 analytically ! ! D23 D(4,7,11,13) -175.9755 calculate D2E/DX2 analytically ! ! D24 D(4,7,11,14) -64.7626 calculate D2E/DX2 analytically ! ! D25 D(8,7,11,12) -166.9071 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,13) -17.3152 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,14) 93.8976 calculate D2E/DX2 analytically ! ! D28 D(1,9,14,11) 64.7646 calculate D2E/DX2 analytically ! ! D29 D(1,9,14,15) -34.431 calculate D2E/DX2 analytically ! ! D30 D(1,9,14,16) 175.9768 calculate D2E/DX2 analytically ! ! D31 D(10,9,14,11) -93.8956 calculate D2E/DX2 analytically ! ! D32 D(10,9,14,15) 166.9088 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,16) 17.3166 calculate D2E/DX2 analytically ! ! D34 D(7,11,14,9) -0.0021 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,15) 120.138 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,16) -124.3654 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,9) -120.1424 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -0.0023 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 115.4943 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,9) 124.3611 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -115.4988 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -0.0022 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159372 -0.261972 0.034890 2 1 0 -0.042988 0.076727 1.034064 3 1 0 1.155906 -0.063328 -0.312672 4 6 0 -0.905629 1.396528 -0.798497 5 1 0 -0.114764 1.915491 -1.306972 6 1 0 -1.133823 1.775376 0.180492 7 6 0 -1.910726 0.795468 -1.531339 8 1 0 -1.725307 0.618904 -2.576836 9 6 0 -0.527458 -1.358707 -0.448839 10 1 0 -0.164836 -1.811284 -1.355646 11 6 0 -2.903461 0.049778 -0.925509 12 1 0 -3.254907 0.345875 0.045446 13 1 0 -3.631640 -0.456790 -1.530886 14 6 0 -1.838510 -1.608653 -0.092085 15 1 0 -2.163816 -1.353181 0.899304 16 1 0 -2.362106 -2.433857 -0.537305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073936 1.808497 0.000000 4 C 2.139949 2.417500 2.572378 0.000000 5 H 2.572370 2.977693 2.553225 1.073935 0.000000 6 H 2.417508 2.191785 2.977734 1.074252 1.808497 7 C 2.802956 3.253665 3.409826 1.381504 2.128444 8 H 3.339022 4.020293 3.727367 2.106908 2.426426 9 C 1.381504 2.119949 2.128440 2.802961 3.409850 10 H 2.106909 3.047974 2.426417 3.339048 3.727429 11 C 3.224981 3.467415 4.106924 2.412717 3.376867 12 H 3.467981 3.371384 4.444205 2.708361 3.762077 13 H 4.106261 4.443201 4.955749 3.376732 4.248091 14 C 2.412717 2.707880 3.376864 3.224964 4.106926 15 H 2.708349 2.561388 3.762068 3.467919 4.444152 16 H 3.376736 3.761721 4.248091 4.106263 4.955781 6 7 8 9 10 6 H 0.000000 7 C 2.119944 0.000000 8 H 3.047973 1.076392 0.000000 9 C 3.253646 2.779516 3.142317 0.000000 10 H 4.020297 3.142317 3.135632 1.076392 0.000000 11 C 2.707868 1.381524 2.106854 2.802933 3.338957 12 H 2.561388 2.120190 3.048046 3.254058 4.020563 13 H 3.761711 2.128308 2.425951 3.408845 3.726136 14 C 3.467353 2.802938 3.338983 1.381523 2.106853 15 H 3.371268 3.254040 4.020567 2.120186 3.048045 16 H 4.443148 3.408869 3.726198 2.128312 2.425959 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.073935 1.808597 0.000000 14 C 2.139885 2.417700 2.571430 0.000000 15 H 2.417708 2.192338 2.977221 1.074216 0.000000 16 H 2.571422 2.977181 2.551022 1.073935 1.808597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069995 -1.206371 0.178315 2 1 0 -1.095926 -1.280496 1.249692 3 1 0 -1.276640 -2.124111 -0.339747 4 6 0 1.069954 -1.206396 0.178349 5 1 0 1.276585 -2.124163 -0.339671 6 1 0 1.095858 -1.280478 1.249730 7 6 0 1.389758 -0.000033 -0.414075 8 1 0 1.567816 0.000056 -1.475637 9 6 0 -1.389758 0.000021 -0.414075 10 1 0 -1.567816 0.000147 -1.475637 11 6 0 1.069963 1.206321 0.178419 12 1 0 1.096203 1.280910 1.249721 13 1 0 1.275539 2.123928 -0.340304 14 6 0 -1.069922 1.206346 0.178453 15 1 0 -1.096135 1.280892 1.249759 16 1 0 -1.275483 2.123979 -0.340229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349101 3.7587301 2.3802619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300036071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Anti\MS_15_hexadiene_boat_QST2_OPT_FREQ_react.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802219 A.U. after 1 cycles Convg = 0.2414D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.22D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.01D-14 3.76D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.26D-03 1.79D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 8.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 3.58D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.10D-08. Inverted reduced A of dimension 299 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50442 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43023 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01018 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25792 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40839 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46687 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63440 Alpha virt. eigenvalues -- 2.69599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342095 0.395203 0.392447 0.081185 -0.009486 -0.016304 2 H 0.395203 0.477490 -0.023494 -0.016304 0.000227 -0.001579 3 H 0.392447 -0.023494 0.468318 -0.009486 -0.000080 0.000227 4 C 0.081185 -0.016304 -0.009486 5.342094 0.392447 0.395204 5 H -0.009486 0.000227 -0.000080 0.392447 0.468317 -0.023494 6 H -0.016304 -0.001579 0.000227 0.395204 -0.023494 0.477492 7 C -0.032994 -0.000075 0.000416 0.439221 -0.044181 -0.054344 8 H 0.000470 -0.000006 -0.000007 -0.043416 -0.002364 0.002373 9 C 0.439221 -0.054343 -0.044182 -0.032994 0.000416 -0.000075 10 H -0.043416 0.002373 -0.002364 0.000470 -0.000007 -0.000006 11 C -0.020012 0.000333 0.000120 -0.105841 0.003244 0.000913 12 H 0.000331 -0.000069 -0.000004 0.000913 -0.000029 0.001744 13 H 0.000120 -0.000004 -0.000001 0.003246 -0.000058 -0.000029 14 C -0.105841 0.000913 0.003244 -0.020012 0.000120 0.000333 15 H 0.000913 0.001744 -0.000029 0.000331 -0.000004 -0.000069 16 H 0.003246 -0.000029 -0.000058 0.000120 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.032994 0.000470 0.439221 -0.043416 -0.020012 0.000331 2 H -0.000075 -0.000006 -0.054343 0.002373 0.000333 -0.000069 3 H 0.000416 -0.000007 -0.044182 -0.002364 0.000120 -0.000004 4 C 0.439221 -0.043416 -0.032994 0.000470 -0.105841 0.000913 5 H -0.044181 -0.002364 0.000416 -0.000007 0.003244 -0.000029 6 H -0.054344 0.002373 -0.000075 -0.000006 0.000913 0.001744 7 C 5.282000 0.407739 -0.086042 -0.000296 0.439272 -0.054283 8 H 0.407739 0.469636 -0.000296 0.000041 -0.043426 0.002370 9 C -0.086042 -0.000296 5.282000 0.407739 -0.033006 -0.000077 10 H -0.000296 0.000041 0.407739 0.469636 0.000475 -0.000006 11 C 0.439272 -0.043426 -0.033006 0.000475 5.342201 0.395205 12 H -0.054283 0.002370 -0.000077 -0.000006 0.395205 0.477356 13 H -0.044215 -0.002365 0.000419 -0.000007 0.392445 -0.023482 14 C -0.033006 0.000475 0.439271 -0.043426 0.081099 -0.016282 15 H -0.000077 -0.000006 -0.054284 0.002370 -0.016282 -0.001577 16 H 0.000419 -0.000007 -0.044215 -0.002365 -0.009506 0.000227 13 14 15 16 1 C 0.000120 -0.105841 0.000913 0.003246 2 H -0.000004 0.000913 0.001744 -0.000029 3 H -0.000001 0.003244 -0.000029 -0.000058 4 C 0.003246 -0.020012 0.000331 0.000120 5 H -0.000058 0.000120 -0.000004 -0.000001 6 H -0.000029 0.000333 -0.000069 -0.000004 7 C -0.044215 -0.033006 -0.000077 0.000419 8 H -0.002365 0.000475 -0.000006 -0.000007 9 C 0.000419 0.439271 -0.054284 -0.044215 10 H -0.000007 -0.043426 0.002370 -0.002365 11 C 0.392445 0.081099 -0.016282 -0.009506 12 H -0.023482 -0.016282 -0.001577 0.000227 13 H 0.468327 -0.009506 0.000227 -0.000082 14 C -0.009506 5.342200 0.395205 0.392445 15 H 0.000227 0.395205 0.477357 -0.023481 16 H -0.000082 0.392445 -0.023481 0.468326 Mulliken atomic charges: 1 1 C -0.427179 2 H 0.217619 3 H 0.214932 4 C -0.427178 5 H 0.214933 6 H 0.217618 7 C -0.219555 8 H 0.208789 9 C -0.219555 10 H 0.208789 11 C -0.427235 12 H 0.217664 13 H 0.214965 14 C -0.427234 15 H 0.217662 16 H 0.214966 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 4 C 0.005373 7 C -0.010766 9 C -0.010766 11 C 0.005393 14 C 0.005394 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064381 2 H 0.003655 3 H 0.004917 4 C 0.064387 5 H 0.004919 6 H 0.003654 7 C -0.168811 8 H 0.022934 9 C -0.168811 10 H 0.022934 11 C 0.064220 12 H 0.003732 13 H 0.004966 14 C 0.064226 15 H 0.003730 16 H 0.004968 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072953 2 H 0.000000 3 H 0.000000 4 C 0.072960 5 H 0.000000 6 H 0.000000 7 C -0.145877 8 H 0.000000 9 C -0.145877 10 H 0.000000 11 C 0.072917 12 H 0.000000 13 H 0.000000 14 C 0.072924 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8217 YY= -35.7144 ZZ= -36.1432 XY= 0.0001 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9286 YY= 3.1787 ZZ= 2.7499 XY= 0.0001 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2550 XZZ= 0.0000 YZZ= 0.0052 YYZ= -1.4196 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1618 YYYY= -307.7429 ZZZZ= -89.1465 XXXY= 0.0007 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0020 XXYY= -116.4775 XXZZ= -75.9875 YYZZ= -68.2377 XXYZ= 0.0055 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 2.288300036071D+02 E-N=-9.960052210309D+02 KE= 2.312128586089D+02 Exact polarizability: 63.747 0.000 74.240 0.000 0.000 50.332 Approx polarizability: 59.553 0.000 74.161 0.000 0.002 47.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2307 -1.5392 0.0000 0.0002 0.0005 4.2795 Low frequencies --- 7.9265 155.3833 382.0898 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.2307 155.3833 382.0898 Red. masses -- 8.4472 2.2247 5.3922 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6112 0.0000 0.0604 Raman Activ -- 27.0432 0.1945 42.0998 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 2 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 3 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 4 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 5 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 6 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 7 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 9 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 10 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 11 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 12 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 13 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 14 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 15 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 16 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2679 442.0234 459.4198 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1914 0.0036 Raman Activ -- 21.0871 18.1850 1.7882 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2110 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 2 1 0.22 0.17 -0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 3 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.03 0.02 -0.14 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.05 -0.05 5 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 6 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 -0.18 -0.20 -0.06 7 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 8 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.47 0.00 0.17 9 6 0.00 0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 10 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 11 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 12 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 -0.18 0.20 -0.06 13 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 14 6 -0.21 0.16 0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 15 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 16 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.14 7 8 9 A A A Frequencies -- 459.8666 494.3169 858.5560 Red. masses -- 1.7178 1.8143 1.4367 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7788 0.0418 0.1418 Raman Activ -- 0.6400 8.2099 5.1447 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.03 0.05 0.08 0.02 0.00 0.04 0.01 2 1 0.09 0.36 0.05 0.12 0.32 0.04 -0.20 -0.07 0.00 3 1 -0.03 -0.04 0.28 -0.01 -0.03 0.25 0.39 0.03 -0.13 4 6 0.01 -0.09 -0.03 -0.05 0.08 0.02 0.00 0.04 0.01 5 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.39 0.03 -0.13 6 1 0.09 -0.36 -0.05 -0.12 0.32 0.04 0.20 -0.07 0.00 7 6 -0.03 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 8 1 -0.13 0.00 0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 9 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 10 1 -0.13 0.00 -0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 11 6 0.02 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.03 0.02 12 1 0.09 0.36 -0.05 -0.12 -0.32 0.04 0.22 0.08 0.01 13 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.37 -0.03 -0.13 14 6 0.02 -0.09 0.03 0.05 -0.09 0.02 0.00 -0.03 0.02 15 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.03 0.04 0.28 -0.01 0.03 0.25 0.37 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.3393 872.1710 886.1063 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7657 71.8093 7.4854 Raman Activ -- 1.1293 6.2376 0.6321 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 2 1 0.38 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 3 1 0.28 -0.06 0.05 -0.38 0.01 0.04 0.37 0.07 -0.20 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 1 -0.28 -0.06 0.05 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 6 1 -0.38 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 7 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 11 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 12 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 13 1 0.30 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 16 1 -0.30 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2129 1085.1640 1105.7645 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6382 Raman Activ -- 0.7754 3.8300 7.1571 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 0.01 0.02 -0.04 0.11 0.01 2 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 3 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 4 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 5 1 0.27 -0.11 0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 6 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 9 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 10 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 11 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 12 1 0.27 0.20 0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 13 1 -0.27 -0.11 -0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 14 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 15 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 16 1 -0.27 0.11 0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2432 1131.0115 1160.6377 Red. masses -- 1.0766 1.9143 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3791 0.1532 Raman Activ -- 0.0001 0.1120 19.3109 Depolar (P) -- 0.7396 0.7500 0.3199 Depolar (U) -- 0.8503 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 -0.03 -0.06 0.00 2 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 3 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 4 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 5 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.36 -0.20 0.10 6 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 7 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 8 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.13 0.00 0.00 9 6 0.00 0.00 0.00 0.03 0.00 0.03 0.03 0.00 -0.02 10 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 11 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 12 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 13 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.36 0.20 0.10 14 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 15 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 16 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5308 1188.1439 1198.1492 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5843 0.0000 0.0002 Raman Activ -- 2.9821 5.4062 6.9301 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 2 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 3 1 -0.35 0.07 0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 4 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 5 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 6 1 0.09 -0.02 0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 7 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 0.02 0.00 9 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 10 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 11 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 12 1 0.09 0.02 0.03 0.38 0.02 0.03 0.36 -0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 14 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.36 0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.05 0.02 0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4629 1396.2895 1403.0643 Red. masses -- 1.2706 1.4490 2.0930 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4089 3.5277 2.1033 Raman Activ -- 3.2365 7.0405 2.6148 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 2 1 0.45 -0.06 -0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 3 1 0.13 0.05 -0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 4 6 -0.07 -0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 1 0.13 -0.05 0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 6 1 0.45 0.06 0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 7 6 0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 8 1 0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 0.18 9 6 0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 10 1 0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 11 6 -0.07 0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 12 1 0.45 -0.06 0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 13 1 0.13 0.05 0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 14 6 -0.07 -0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 15 1 0.45 0.06 -0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 16 1 0.13 -0.05 -0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6453 1423.3218 1582.8897 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4146 Raman Activ -- 9.9328 8.8688 0.0166 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0950 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 2 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 3 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 4 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 5 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 6 1 0.20 0.39 -0.06 -0.02 -0.20 0.05 0.01 -0.15 -0.03 7 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 10 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 11 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 12 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 15 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.6858 1671.4119 1686.9532 Red. masses -- 1.1986 1.2689 1.4804 Frc consts -- 1.8072 2.0885 2.4822 IR Inten -- 0.0000 0.5768 0.7167 Raman Activ -- 9.3524 3.5417 22.4230 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 -0.02 -0.05 0.01 2 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 0.07 0.22 0.03 3 1 0.03 -0.19 0.30 0.03 -0.16 0.33 0.06 0.03 -0.16 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 0.02 -0.05 0.01 5 1 0.03 0.19 -0.30 0.03 0.16 -0.33 -0.06 0.03 -0.16 6 1 -0.05 0.26 0.03 -0.04 0.32 0.06 -0.07 0.22 0.03 7 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 0.09 0.01 8 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 -0.23 0.01 9 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 0.09 0.01 10 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 -0.23 0.01 11 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 -0.01 -0.09 -0.03 12 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 0.11 0.42 -0.07 13 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 0.05 0.12 0.36 14 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 0.01 -0.09 -0.03 15 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 -0.11 0.42 -0.07 16 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 -0.05 0.12 0.36 31 32 33 A A A Frequencies -- 1687.1580 1747.3208 3301.9251 Red. masses -- 1.2575 2.8504 1.0714 Frc consts -- 2.1089 5.1274 6.8821 IR Inten -- 7.8250 0.0000 0.4905 Raman Activ -- 11.5466 22.2107 20.8956 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 0.02 -0.12 0.03 0.00 -0.02 0.01 2 1 0.09 0.40 0.07 0.02 0.30 0.07 0.00 0.01 -0.20 3 1 0.00 0.17 -0.39 0.01 0.00 -0.20 0.05 0.22 0.13 4 6 0.00 -0.08 0.04 0.02 0.12 -0.03 0.00 0.02 -0.01 5 1 0.00 0.17 -0.39 0.01 0.00 0.20 0.05 -0.22 -0.13 6 1 -0.09 0.40 0.07 0.02 -0.30 -0.07 0.00 -0.01 0.20 7 6 0.02 0.03 -0.02 0.00 -0.22 0.00 0.01 0.00 -0.04 8 1 0.00 -0.06 -0.03 0.00 0.38 0.00 -0.09 0.00 0.54 9 6 -0.02 0.03 -0.02 0.00 0.22 0.00 0.01 0.00 0.04 10 1 0.00 -0.06 -0.03 0.00 -0.38 0.00 -0.09 0.00 -0.54 11 6 -0.01 0.04 0.03 -0.02 0.12 0.03 0.00 -0.02 0.00 12 1 -0.04 -0.22 0.05 -0.01 -0.30 0.07 0.00 0.01 0.17 13 1 0.03 -0.13 -0.25 -0.01 0.00 -0.20 0.04 0.20 -0.12 14 6 0.01 0.04 0.03 -0.02 -0.12 -0.03 0.00 0.02 0.00 15 1 0.04 -0.22 0.05 -0.01 0.30 -0.07 0.00 -0.01 -0.17 16 1 -0.03 -0.13 -0.25 -0.01 0.00 0.20 0.04 -0.20 0.12 34 35 36 A A A Frequencies -- 3302.9211 3307.1616 3308.9655 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9344 IR Inten -- 0.0140 27.3917 30.9777 Raman Activ -- 26.9809 77.9647 2.0188 Depolar (P) -- 0.7500 0.6978 0.7500 Depolar (U) -- 0.8571 0.8220 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 2 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 3 1 0.05 0.25 0.15 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 4 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 5 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 -0.03 0.17 0.10 6 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 7 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 8 1 0.00 0.00 -0.03 -0.11 0.00 0.64 -0.07 0.00 0.40 9 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 10 1 0.00 0.00 0.03 0.11 0.00 0.64 -0.07 0.00 -0.40 11 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.36 13 1 -0.05 -0.27 0.16 0.03 0.15 -0.09 -0.03 -0.18 0.10 14 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 15 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.36 16 1 -0.05 0.27 -0.16 -0.03 0.15 -0.09 -0.03 0.18 -0.10 37 38 39 A A A Frequencies -- 3317.5530 3324.6720 3379.8083 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5047 IR Inten -- 30.9438 1.1425 0.0012 Raman Activ -- 0.3293 361.5447 23.4655 Depolar (P) -- 0.5969 0.0783 0.7500 Depolar (U) -- 0.7476 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 2 1 0.00 0.02 -0.37 0.00 -0.02 0.35 0.00 -0.03 0.31 3 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.35 0.19 4 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 5 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.35 -0.19 6 1 0.00 0.02 -0.37 0.00 -0.02 0.35 0.00 0.03 -0.31 7 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 11 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 12 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.02 0.30 13 1 0.06 0.29 -0.17 0.06 0.27 -0.16 -0.07 -0.33 0.18 14 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.02 -0.30 16 1 -0.06 0.29 -0.17 -0.06 0.27 -0.16 -0.07 0.33 -0.18 40 41 42 A A A Frequencies -- 3383.9031 3396.8669 3403.6913 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5733 7.6031 IR Inten -- 1.5663 12.5507 40.0640 Raman Activ -- 36.0276 91.9677 97.7907 Depolar (P) -- 0.7500 0.7499 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 1 0.00 0.03 -0.29 0.00 -0.03 0.34 0.00 0.03 -0.33 3 1 -0.07 -0.32 -0.18 0.07 0.32 0.18 -0.06 -0.30 -0.16 4 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 5 1 -0.07 0.32 0.18 -0.07 0.32 0.18 0.06 -0.30 -0.16 6 1 0.00 -0.03 0.29 0.00 -0.03 0.34 0.00 0.03 -0.33 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 11 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 12 1 0.00 0.03 0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.35 13 1 -0.07 -0.33 0.19 0.07 0.31 -0.17 0.06 0.31 -0.17 14 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 15 1 0.00 -0.03 -0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.35 16 1 -0.07 0.33 -0.19 -0.07 0.31 -0.17 -0.06 0.31 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96626 480.14653 758.21120 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53491 3.75873 2.38026 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.7 (Joules/Mol) 95.30107 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.97 661.00 (Kelvin) 661.64 711.21 1235.27 1245.03 1254.86 1274.91 1411.74 1561.31 1590.95 1610.34 1627.27 1669.90 1672.62 1709.47 1723.87 1753.09 2008.95 2018.69 2039.67 2047.84 2277.42 2301.59 2404.79 2427.15 2427.44 2514.00 4750.73 4752.16 4758.26 4760.86 4773.21 4783.46 4862.78 4868.68 4887.33 4897.15 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.559 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257901D-56 -56.588547 -130.299944 Total V=0 0.185157D+14 13.267540 30.549640 Vib (Bot) 0.647596D-69 -69.188696 -159.312859 Vib (Bot) 1 0.130290D+01 0.114911 0.264592 Vib (Bot) 2 0.472509D+00 -0.325590 -0.749698 Vib (Bot) 3 0.452482D+00 -0.344399 -0.793007 Vib (Bot) 4 0.390460D+00 -0.408424 -0.940430 Vib (Bot) 5 0.370401D+00 -0.431328 -0.993168 Vib (Bot) 6 0.369905D+00 -0.431910 -0.994510 Vib (Bot) 7 0.334159D+00 -0.476047 -1.096140 Vib (V=0) 0.464934D+01 0.667391 1.536725 Vib (V=0) 1 0.189554D+01 0.277734 0.639506 Vib (V=0) 2 0.118794D+01 0.074795 0.172223 Vib (V=0) 3 0.117434D+01 0.069795 0.160710 Vib (V=0) 4 0.113440D+01 0.054765 0.126101 Vib (V=0) 5 0.112225D+01 0.050090 0.115337 Vib (V=0) 6 0.112196D+01 0.049976 0.115074 Vib (V=0) 7 0.110138D+01 0.041939 0.096567 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031500 -0.000042467 0.000007102 2 1 0.000005165 0.000002918 0.000001303 3 1 -0.000012885 -0.000012456 -0.000035724 4 6 -0.000051474 -0.000011393 -0.000008345 5 1 -0.000002295 -0.000029271 -0.000027725 6 1 0.000004669 0.000004461 0.000000618 7 6 -0.000080829 0.000081141 0.000053206 8 1 0.000029129 -0.000036441 0.000040094 9 6 0.000001471 -0.000046369 0.000117400 10 1 -0.000028990 0.000053994 -0.000005364 11 6 0.000088272 -0.000026423 -0.000082250 12 1 0.000005888 0.000008126 0.000017069 13 1 -0.000019418 0.000050494 -0.000013104 14 6 0.000056011 0.000023767 -0.000107304 15 1 0.000002344 0.000012913 0.000014479 16 1 0.000034442 -0.000032993 0.000028543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117400 RMS 0.000042300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095268 RMS 0.000024690 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07807 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10158 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38543 0.38607 Eigenvalues --- 0.38959 0.39090 0.39277 0.39611 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48003 Eigenvalues --- 0.48482 0.57758 Eigenvectors required to have negative eigenvalues: R3 R14 R9 R11 R4 1 -0.55523 0.55502 -0.15006 -0.15006 0.15005 R7 D25 D32 D10 D20 1 0.15005 -0.11755 0.11755 0.11739 -0.11738 Angle between quadratic step and forces= 53.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040117 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 4.04392 0.00001 0.00000 0.00006 0.00006 4.04398 R4 2.61067 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R6 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R7 2.61066 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R8 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R9 2.61070 -0.00010 0.00000 -0.00015 -0.00015 2.61055 R10 2.03409 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R11 2.61070 -0.00010 0.00000 -0.00015 -0.00015 2.61055 R12 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R13 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R14 4.04380 0.00004 0.00000 0.00019 0.00019 4.04398 R15 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A2 1.59492 0.00000 0.00000 0.00020 0.00020 1.59512 A3 2.07410 0.00001 0.00000 0.00029 0.00029 2.07439 A4 1.76442 0.00000 0.00000 -0.00036 -0.00036 1.76406 A5 2.08846 -0.00002 0.00000 -0.00036 -0.00036 2.08810 A6 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A7 1.76441 0.00000 0.00000 -0.00035 -0.00035 1.76406 A8 1.59493 0.00000 0.00000 0.00020 0.00020 1.59512 A9 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A10 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A11 2.08847 -0.00002 0.00000 -0.00037 -0.00037 2.08810 A12 2.07409 0.00001 0.00000 0.00029 0.00029 2.07439 A13 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A14 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A15 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A16 2.05024 -0.00002 0.00000 -0.00034 -0.00034 2.04989 A17 2.12352 0.00004 0.00000 0.00027 0.00027 2.12379 A18 2.05012 -0.00002 0.00000 -0.00023 -0.00023 2.04989 A19 2.07451 0.00000 0.00000 -0.00013 -0.00013 2.07439 A20 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A21 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A22 2.00171 0.00000 0.00000 -0.00005 -0.00005 2.00165 A23 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A24 1.76341 0.00004 0.00000 0.00065 0.00065 1.76406 A25 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A26 2.07451 0.00000 0.00000 -0.00012 -0.00012 2.07439 A27 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A28 1.59522 0.00000 0.00000 -0.00009 -0.00009 1.59512 A29 1.76340 0.00004 0.00000 0.00066 0.00066 1.76406 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 2.01558 0.00001 0.00000 0.00022 0.00022 2.01580 D2 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D3 -2.09636 -0.00001 0.00000 -0.00032 -0.00032 -2.09669 D4 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D5 -2.01566 -0.00001 0.00000 -0.00014 -0.00014 -2.01580 D6 2.17120 -0.00002 0.00000 -0.00050 -0.00050 2.17070 D7 -2.17128 0.00002 0.00000 0.00058 0.00058 -2.17070 D8 2.09629 0.00002 0.00000 0.00040 0.00040 2.09669 D9 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D10 -2.91358 -0.00001 0.00000 -0.00045 -0.00045 -2.91404 D11 0.60048 0.00002 0.00000 0.00051 0.00051 0.60100 D12 -0.30359 0.00000 0.00000 -0.00020 -0.00020 -0.30379 D13 -3.07271 0.00003 0.00000 0.00076 0.00076 -3.07194 D14 1.63881 -0.00001 0.00000 -0.00080 -0.00080 1.63800 D15 -1.13031 0.00002 0.00000 0.00016 0.00016 -1.13015 D16 -1.63878 0.00001 0.00000 0.00077 0.00077 -1.63800 D17 1.13034 -0.00002 0.00000 -0.00020 -0.00020 1.13015 D18 0.30361 0.00000 0.00000 0.00018 0.00018 0.30379 D19 3.07273 -0.00003 0.00000 -0.00079 -0.00079 3.07194 D20 2.91361 0.00001 0.00000 0.00042 0.00042 2.91404 D21 -0.60045 -0.00002 0.00000 -0.00054 -0.00054 -0.60100 D22 0.60096 0.00001 0.00000 0.00003 0.00003 0.60100 D23 -3.07135 -0.00002 0.00000 -0.00059 -0.00059 -3.07194 D24 -1.13032 0.00002 0.00000 0.00017 0.00017 -1.13015 D25 -2.91308 -0.00002 0.00000 -0.00096 -0.00096 -2.91404 D26 -0.30221 -0.00005 0.00000 -0.00158 -0.00158 -0.30379 D27 1.63882 -0.00001 0.00000 -0.00082 -0.00082 1.63801 D28 1.13036 -0.00002 0.00000 -0.00021 -0.00021 1.13015 D29 -0.60093 -0.00001 0.00000 -0.00006 -0.00006 -0.60100 D30 3.07138 0.00002 0.00000 0.00057 0.00057 3.07194 D31 -1.63879 0.00001 0.00000 0.00078 0.00078 -1.63801 D32 2.91311 0.00002 0.00000 0.00093 0.00093 2.91404 D33 0.30223 0.00005 0.00000 0.00156 0.00156 0.30379 D34 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D35 2.09680 -0.00001 0.00000 -0.00011 -0.00012 2.09669 D36 -2.17059 0.00000 0.00000 -0.00011 -0.00011 -2.17070 D37 -2.09688 0.00001 0.00000 0.00019 0.00019 -2.09669 D38 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D39 2.01576 0.00001 0.00000 0.00004 0.00004 2.01580 D40 2.17051 0.00000 0.00000 0.00019 0.00019 2.17070 D41 -2.01583 -0.00001 0.00000 0.00004 0.00004 -2.01580 D42 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001378 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-2.717967D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1399 -DE/DX = 0.0 ! ! R4 R(1,9) 1.3815 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0743 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3815 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0764 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3815 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0764 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3815 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 -DE/DX = 0.0 ! ! R14 R(11,14) 2.1399 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6765 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.3822 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8371 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.0938 -DE/DX = 0.0 ! ! A5 A(3,1,9) 119.6599 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.384 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.0933 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.3827 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.3838 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6765 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6603 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8368 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.4699 -DE/DX = 0.0 ! ! A14 A(4,7,11) 121.6689 -DE/DX = 0.0 ! ! A15 A(8,7,11) 117.4633 -DE/DX = 0.0 ! ! A16 A(1,9,10) 117.4699 -DE/DX = 0.0 ! ! A17 A(1,9,14) 121.6689 -DE/DX = 0.0 ! ! A18 A(10,9,14) 117.4633 -DE/DX = 0.0 ! ! A19 A(7,11,12) 118.8608 -DE/DX = 0.0 ! ! A20 A(7,11,13) 119.6458 -DE/DX = 0.0 ! ! A21 A(7,11,14) 103.3852 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.6893 -DE/DX = 0.0 ! ! A23 A(12,11,14) 91.3987 -DE/DX = 0.0 ! ! A24 A(13,11,14) 101.0357 -DE/DX = 0.0 ! ! A25 A(9,14,11) 103.385 -DE/DX = 0.0 ! ! A26 A(9,14,15) 118.8605 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.6462 -DE/DX = 0.0 ! ! A28 A(11,14,15) 91.3992 -DE/DX = 0.0 ! ! A29 A(11,14,16) 101.0352 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6894 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.4843 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0024 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -120.1128 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0022 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.4889 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 124.4007 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -124.405 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 120.1084 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -0.0021 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -166.936 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 34.4051 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -17.3942 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) -176.0531 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 93.8969 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -64.762 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.8949 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 64.764 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 17.3956 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 176.0545 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 166.9377 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -34.4034 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 34.4326 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -175.9755 -DE/DX = 0.0 ! ! D24 D(4,7,11,14) -64.7626 -DE/DX = 0.0 ! ! D25 D(8,7,11,12) -166.9071 -DE/DX = 0.0 ! ! D26 D(8,7,11,13) -17.3152 -DE/DX = 0.0 ! ! D27 D(8,7,11,14) 93.8976 -DE/DX = 0.0 ! ! D28 D(1,9,14,11) 64.7646 -DE/DX = 0.0 ! ! D29 D(1,9,14,15) -34.431 -DE/DX = 0.0 ! ! D30 D(1,9,14,16) 175.9768 -DE/DX = 0.0 ! ! D31 D(10,9,14,11) -93.8956 -DE/DX = 0.0 ! ! D32 D(10,9,14,15) 166.9088 -DE/DX = 0.0 ! ! D33 D(10,9,14,16) 17.3166 -DE/DX = 0.0 ! ! D34 D(7,11,14,9) -0.0021 -DE/DX = 0.0 ! ! D35 D(7,11,14,15) 120.138 -DE/DX = 0.0 ! ! D36 D(7,11,14,16) -124.3654 -DE/DX = 0.0 ! ! D37 D(12,11,14,9) -120.1424 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -0.0023 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.4943 -DE/DX = 0.0 ! ! D40 D(13,11,14,9) 124.3611 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.4988 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP69|Freq|RHF|3-21G|C6H10|MTS110|26-Oct-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||MS_15_hexadie ne_boat_QST2_OPT_FREQ_react||0,1|C,0.159372351,-0.261972478,0.03488972 17|H,-0.0429875642,0.0767265651,1.0340643882|H,1.1559056168,-0.0633279 488,-0.3126723047|C,-0.9056287351,1.3965278719,-0.7984967441|H,-0.1147 635785,1.9154907057,-1.3069720297|H,-1.1338229327,1.7753764749,0.18049 16253|C,-1.910726318,0.7954681054,-1.531339212|H,-1.7253067839,0.61890 37334,-2.5768359813|C,-0.5274576182,-1.3587065586,-0.4488391541|H,-0.1 648359233,-1.8112837106,-1.3556458097|C,-2.9034613133,0.0497777721,-0. 9255089211|H,-3.254906588,0.345875104,0.0454457912|H,-3.6316401315,-0. 4567904695,-1.5308858623|C,-1.8385099022,-1.6086525143,-0.0920850476|H 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Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 13:00:32 2012.