Entering Link 1 = C:\G09W\l1.exe PID= 3376. 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 05-Mar-2013 ****************************************** %chk=H:\Third year computational\Bearpark\Cope rearrangement\Boat_QST2_optandfre q_2.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.14251 2.78087 -0.3444 H 0.74986 2.94507 -1.34626 H 1.53852 3.65268 0.16975 C 0.6062 0.31808 -0.41767 H 0.2281 0.48013 -1.43567 H 1.35715 -0.48258 -0.48399 C -0.51259 -0.0384 0.59127 H -0.34201 -1.02399 1.04833 H -1.50859 -0.07324 0.1305 C -0.3548 1.09502 1.5675 C -1.2871 2.00671 1.84664 H 0.61511 1.16084 2.06461 H -1.11057 2.80858 2.55873 H -2.26797 1.98348 1.37524 C 1.14151 1.5718 0.21811 H 1.54469 1.45703 1.2263 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.00765 0.53892 -0.90956 H -2.03161 0.80902 -1.20609 H -1.01008 0.44945 0.18475 C -0.06453 -1.79834 -0.9873 H 0.2934 -2.66104 -1.54306 H -0.0488 -1.87962 0.09805 C 2.17165 0.44596 -2.11228 H 2.72877 0.90804 -1.29929 H 2.73159 -0.21399 -2.76968 C 0.87191 0.68299 -2.29325 C 0.02208 1.57238 -1.4276 H 0.35547 0.19468 -3.12212 H 0.58836 2.05369 -0.61939 H -0.46773 2.37859 -1.99285 C -0.50528 -0.69921 -1.60041 H -0.5001 -0.664 -2.6917 Iteration 1 RMS(Cart)= 0.08517971 RMS(Int)= 1.05937003 Iteration 2 RMS(Cart)= 0.04774289 RMS(Int)= 1.05076829 Iteration 3 RMS(Cart)= 0.04765989 RMS(Int)= 1.04428200 Iteration 4 RMS(Cart)= 0.04420660 RMS(Int)= 1.03980214 Iteration 5 RMS(Cart)= 0.03962584 RMS(Int)= 1.03707768 Iteration 6 RMS(Cart)= 0.03573567 RMS(Int)= 1.03572934 Iteration 7 RMS(Cart)= 0.03242947 RMS(Int)= 1.03545517 Iteration 8 RMS(Cart)= 0.01336851 RMS(Int)= 1.03586637 Iteration 9 RMS(Cart)= 0.00899210 RMS(Int)= 1.03632154 Iteration 10 RMS(Cart)= 0.00674073 RMS(Int)= 1.03671968 Iteration 11 RMS(Cart)= 0.00508524 RMS(Int)= 1.03705202 Iteration 12 RMS(Cart)= 0.00383784 RMS(Int)= 1.03732193 Iteration 13 RMS(Cart)= 0.00289756 RMS(Int)= 1.03753736 Iteration 14 RMS(Cart)= 0.00218876 RMS(Int)= 1.03770738 Iteration 15 RMS(Cart)= 0.00165442 RMS(Int)= 1.03784053 Iteration 16 RMS(Cart)= 0.00125153 RMS(Int)= 1.03794428 Iteration 17 RMS(Cart)= 0.00094766 RMS(Int)= 1.03802484 Iteration 18 RMS(Cart)= 0.00071838 RMS(Int)= 1.03808724 Iteration 19 RMS(Cart)= 0.00054527 RMS(Int)= 1.03813550 Iteration 20 RMS(Cart)= 0.00041447 RMS(Int)= 1.03817278 Iteration 21 RMS(Cart)= 0.00031556 RMS(Int)= 1.03820155 Iteration 22 RMS(Cart)= 0.00024067 RMS(Int)= 1.03822375 Iteration 23 RMS(Cart)= 0.00018391 RMS(Int)= 1.03824087 Iteration 24 RMS(Cart)= 0.00014083 RMS(Int)= 1.03825407 Iteration 25 RMS(Cart)= 0.00010808 RMS(Int)= 1.03826425 Iteration 26 RMS(Cart)= 0.00008314 RMS(Int)= 1.03827210 Iteration 27 RMS(Cart)= 0.00006412 RMS(Int)= 1.03827815 Iteration 28 RMS(Cart)= 0.00004958 RMS(Int)= 1.03828282 Iteration 29 RMS(Cart)= 0.00003845 RMS(Int)= 1.03828642 Iteration 30 RMS(Cart)= 0.00002990 RMS(Int)= 1.03828920 Iteration 31 RMS(Cart)= 0.00002332 RMS(Int)= 1.03829134 Iteration 32 RMS(Cart)= 0.00001824 RMS(Int)= 1.03829299 Iteration 33 RMS(Cart)= 0.00001431 RMS(Int)= 1.03829427 Iteration 34 RMS(Cart)= 0.00001126 RMS(Int)= 1.03829526 Iteration 35 RMS(Cart)= 0.00000889 RMS(Int)= 1.03829603 Iteration 36 RMS(Cart)= 0.00000704 RMS(Int)= 1.03829662 Iteration 37 RMS(Cart)= 0.00000559 RMS(Int)= 1.03829707 Iteration 38 RMS(Cart)= 0.00000445 RMS(Int)= 1.03829743 Iteration 39 RMS(Cart)= 0.00000355 RMS(Int)= 1.03829770 Iteration 40 RMS(Cart)= 0.00000284 RMS(Int)= 1.03829792 Iteration 41 RMS(Cart)= 0.00000228 RMS(Int)= 1.03829808 Iteration 42 RMS(Cart)= 0.00000183 RMS(Int)= 1.03829821 Iteration 43 RMS(Cart)= 0.00000147 RMS(Int)= 1.03829831 Iteration 44 RMS(Cart)= 0.00000119 RMS(Int)= 1.03829839 Iteration 45 RMS(Cart)= 0.00000096 RMS(Int)= 1.03829845 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 1.03829850 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 1.03829853 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 1.03829856 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 1.03829859 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 1.03829860 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 1.03829862 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 1.03829863 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 1.03829864 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 1.03829864 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0570 2.0676 0.0106 0.0106 1.0000 2 2.0538 2.0643 0.0105 0.0105 1.0000 3 6.3532 4.6394 -1.7138 -1.7138 1.0000 4 2.5200 2.6812 0.1613 0.1613 1.0000 5 2.0749 2.0643 -0.0105 -0.0105 1.0000 6 2.0782 2.0676 -0.0106 -0.0106 1.0000 7 2.9256 4.6394 1.7138 1.7138 1.0000 8 2.8425 2.6812 -0.1613 -0.1613 1.0000 9 2.0782 2.0676 -0.0106 -0.0106 1.0000 10 2.0749 2.0643 -0.0105 -0.0105 1.0000 11 2.8425 2.6812 -0.1613 -0.1613 1.0000 12 2.5200 2.6812 0.1613 0.1613 1.0000 13 2.0633 2.0633 0.0000 0.0000 14 2.0538 2.0643 0.0105 0.0105 1.0000 15 2.0570 2.0676 0.0106 0.0106 1.0000 16 2.0633 2.0633 0.0000 0.0000 17 2.0329 1.9788 -0.0857 -0.0542 0.6322 18 1.9540 1.9664 -0.0047 0.0124 19 2.1232 2.0740 -0.0763 -0.0493 0.6457 20 1.7110 1.8580 0.1299 0.1470 1.1319 21 2.1270 2.0760 -0.0770 -0.0510 0.6625 22 1.0653 1.4110 0.3400 0.3457 1.0167 23 1.8616 1.9788 0.0857 0.1172 1.3678 24 1.9707 1.8580 -0.1299 -0.1127 0.8681 25 1.9730 2.0760 0.0770 0.1030 1.3375 26 1.9446 1.9664 0.0047 0.0218 27 1.9707 2.0740 0.0763 0.1033 1.3543 28 1.7453 1.4110 -0.3400 -0.3343 0.9832 29 1.9446 1.9664 0.0047 0.0218 30 1.9707 1.8580 -0.1299 -0.1127 0.8681 31 1.7453 1.4110 -0.3400 -0.3343 0.9832 32 1.8616 1.9788 0.0857 0.1172 1.3678 33 1.9707 2.0740 0.0763 0.1033 1.3543 34 1.9730 2.0760 0.0770 0.1030 1.3375 35 2.1867 2.1892 0.0000 0.0025 36 2.0198 2.0426 0.0284 0.0228 0.8032 37 2.0766 2.0512 -0.0284 -0.0255 0.8962 38 1.0653 1.4110 0.3400 0.3457 1.0167 39 1.7110 1.8580 0.1299 0.1470 1.1319 40 1.9540 1.9664 -0.0047 0.0124 41 2.1270 2.0760 -0.0770 -0.0510 0.6625 42 2.1232 2.0740 -0.0763 -0.0493 0.6457 43 2.0329 1.9788 -0.0857 -0.0542 0.6322 44 2.1867 2.1892 0.0000 0.0025 45 2.0766 2.0512 -0.0284 -0.0255 0.8962 46 2.0198 2.0426 0.0284 0.0228 0.8032 47 2.0082 2.0511 -2.0477 0.0429 -0.0209 48 -2.1440 -2.1793 2.1193 -0.0353 -0.0166 49 0.0000 0.0000 0.0000 0.0000 50 -2.1310 -2.0528 2.1162 0.0782 0.0369 51 0.0000 0.0000 0.0000 0.0000 52 2.1440 2.1793 -2.1193 0.0353 -0.0166 53 0.0000 0.0000 0.0000 0.0000 54 2.1310 2.0528 -2.1162 -0.0782 0.0369 55 -2.0082 -2.0511 2.0477 -0.0429 -0.0209 56 -0.0125 -0.0471 -1.0670 -0.0347 0.0325 57 -3.1397 3.1152 2.0744 6.2549 3.0153 58 3.1340 -2.5828 -1.5825 -5.7167 3.6124 59 0.0067 0.5796 1.5589 0.5729 0.3675 60 1.7199 1.8886 0.1744 0.1687 0.9672 61 -1.4074 -1.2323 0.1742 0.1751 1.0052 62 2.0946 2.1793 -2.1193 0.0848 -0.0400 63 0.0000 0.0000 0.0000 0.0000 64 -2.1014 -2.0528 2.1162 0.0486 0.0230 65 0.0000 0.0000 0.0000 0.0000 66 -2.0946 -2.1793 2.1193 -0.0848 -0.0400 67 2.0872 2.0511 -2.0477 -0.0362 0.0177 68 -2.0872 -2.0511 2.0477 0.0362 0.0177 69 2.1014 2.0528 -2.1162 -0.0486 0.0230 70 0.0000 0.0000 0.0000 0.0000 71 0.0311 -0.0767 -1.5825 -0.1078 0.0681 72 -3.1244 3.0443 1.5589 6.1687 3.9572 73 2.1464 2.4589 -1.0670 0.3125 -0.2929 74 -1.0091 -0.7033 2.0744 0.3058 0.1474 75 -2.0687 -1.8886 0.1744 0.1801 1.0328 76 1.0590 1.2324 0.1742 0.1734 0.9953 77 2.0687 1.8886 -0.1744 -0.1801 1.0328 78 -1.0590 -1.2324 -0.1742 -0.1734 0.9953 79 -2.1464 -2.4589 1.0670 -0.3125 -0.2929 80 1.0091 0.7033 -2.0744 -0.3058 0.1474 81 -0.0311 0.0767 1.5825 0.1078 0.0681 82 3.1244 -3.0443 -1.5589 -6.1687 3.9572 83 -1.7199 -1.8886 -0.1744 -0.1687 0.9672 84 -3.1340 2.5828 1.5825 5.7167 3.6124 85 0.0125 0.0471 1.0670 0.0347 0.0325 86 1.4074 1.2323 -0.1742 -0.1751 1.0052 87 -0.0067 -0.5796 -1.5589 -0.5729 0.3675 88 3.1397 -3.1152 -2.0744 -6.2549 3.0153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R2 R(1,3) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! R3 R(1,11) 2.4551 3.362 1.5481 estimate D2E/DX2 ! ! R4 R(1,15) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R5 R(4,5) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R6 R(4,6) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R7 R(4,7) 2.4551 1.5481 3.362 estimate D2E/DX2 ! ! R8 R(4,15) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R9 R(7,8) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R10 R(7,9) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R11 R(7,10) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R12 R(10,11) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(10,12) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(11,13) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! R15 R(11,14) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R16 R(15,16) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.3742 116.4776 106.6601 estimate D2E/DX2 ! ! A2 A(2,1,11) 112.6663 111.9555 111.4156 estimate D2E/DX2 ! ! A3 A(2,1,15) 118.8297 121.6516 112.9109 estimate D2E/DX2 ! ! A4 A(3,1,11) 106.4551 98.0318 112.9152 estimate D2E/DX2 ! ! A5 A(3,1,15) 118.9462 121.8702 113.0432 estimate D2E/DX2 ! ! A6 A(11,1,15) 80.8453 61.0382 100.0 estimate D2E/DX2 ! ! A7 A(5,4,6) 113.3741 106.6601 116.4776 estimate D2E/DX2 ! ! A8 A(5,4,7) 106.4552 112.9152 98.0318 estimate D2E/DX2 ! ! A9 A(5,4,15) 118.9462 113.0432 121.8702 estimate D2E/DX2 ! ! A10 A(6,4,7) 112.6662 111.4156 111.9555 estimate D2E/DX2 ! ! A11 A(6,4,15) 118.8296 112.9109 121.6516 estimate D2E/DX2 ! ! A12 A(7,4,15) 80.8454 100.0 61.0382 estimate D2E/DX2 ! ! A13 A(4,7,8) 112.6662 111.4156 111.9555 estimate D2E/DX2 ! ! A14 A(4,7,9) 106.4552 112.9152 98.0318 estimate D2E/DX2 ! ! A15 A(4,7,10) 80.8454 100.0 61.0382 estimate D2E/DX2 ! ! A16 A(8,7,9) 113.3741 106.6601 116.4776 estimate D2E/DX2 ! ! A17 A(8,7,10) 118.8296 112.9109 121.6516 estimate D2E/DX2 ! ! A18 A(9,7,10) 118.9462 113.0432 121.8702 estimate D2E/DX2 ! ! A19 A(7,10,11) 125.4328 125.2867 125.2867 estimate D2E/DX2 ! ! A20 A(7,10,12) 117.034 115.7269 118.9818 estimate D2E/DX2 ! ! A21 A(11,10,12) 117.5232 118.9818 115.7269 estimate D2E/DX2 ! ! A22 A(1,11,10) 80.8453 61.0382 100.0 estimate D2E/DX2 ! ! A23 A(1,11,13) 106.4551 98.0318 112.9152 estimate D2E/DX2 ! ! A24 A(1,11,14) 112.6663 111.9555 111.4156 estimate D2E/DX2 ! ! A25 A(10,11,13) 118.9462 121.8702 113.0432 estimate D2E/DX2 ! ! A26 A(10,11,14) 118.8297 121.6516 112.9109 estimate D2E/DX2 ! ! A27 A(13,11,14) 113.3742 116.4776 106.6601 estimate D2E/DX2 ! ! A28 A(1,15,4) 125.4328 125.2867 125.2867 estimate D2E/DX2 ! ! A29 A(1,15,16) 117.5232 118.9818 115.7269 estimate D2E/DX2 ! ! A30 A(4,15,16) 117.034 115.7269 118.9818 estimate D2E/DX2 ! ! D1 D(2,1,11,10) 117.5168 115.0591 -119.5893 estimate D2E/DX2 ! ! D2 D(2,1,11,13) -124.8654 -122.8443 120.0093 estimate D2E/DX2 ! ! D3 D(2,1,11,14) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D4 D(3,1,11,10) -117.6178 -122.0966 120.4014 estimate D2E/DX2 ! ! D5 D(3,1,11,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D6 D(3,1,11,14) 124.8654 122.8443 -120.0093 estimate D2E/DX2 ! ! D7 D(15,1,11,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D8 D(15,1,11,13) 117.6178 122.0966 -120.4014 estimate D2E/DX2 ! ! D9 D(15,1,11,14) -117.5168 -115.0591 119.5893 estimate D2E/DX2 ! ! D10 D(2,1,15,4) -2.7006 -0.7139 -122.9801 estimate D2E/DX2 ! ! D11 D(2,1,15,16) 178.4879 -179.8937 57.8163 estimate D2E/DX2 ! ! D12 D(3,1,15,4) -147.9807 179.564 -1.7811 estimate D2E/DX2 ! ! D13 D(3,1,15,16) 33.2077 0.3842 179.0153 estimate D2E/DX2 ! ! D14 D(11,1,15,4) 108.2067 98.5413 118.5276 estimate D2E/DX2 ! ! D15 D(11,1,15,16) -70.6049 -80.6385 -60.676 estimate D2E/DX2 ! ! D16 D(5,4,7,8) 124.8654 120.0093 -122.8443 estimate D2E/DX2 ! ! D17 D(5,4,7,9) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D18 D(5,4,7,10) -117.6178 -120.4014 122.0966 estimate D2E/DX2 ! ! D19 D(6,4,7,8) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D20 D(6,4,7,9) -124.8654 -120.0093 122.8443 estimate D2E/DX2 ! ! D21 D(6,4,7,10) 117.5169 119.5893 -115.0591 estimate D2E/DX2 ! ! D22 D(15,4,7,8) -117.5169 -119.5893 115.0591 estimate D2E/DX2 ! ! D23 D(15,4,7,9) 117.6178 120.4014 -122.0966 estimate D2E/DX2 ! ! D24 D(15,4,7,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D25 D(5,4,15,1) -4.3939 1.7811 -179.564 estimate D2E/DX2 ! ! D26 D(5,4,15,16) 174.4229 -179.0153 -0.3842 estimate D2E/DX2 ! ! D27 D(6,4,15,1) 140.886 122.9801 0.7139 estimate D2E/DX2 ! ! D28 D(6,4,15,16) -40.2972 -57.8163 179.8937 estimate D2E/DX2 ! ! D29 D(7,4,15,1) -108.2068 -118.5276 -98.5413 estimate D2E/DX2 ! ! D30 D(7,4,15,16) 70.6101 60.676 80.6385 estimate D2E/DX2 ! ! D31 D(4,7,10,11) 108.2068 118.5276 98.5413 estimate D2E/DX2 ! ! D32 D(4,7,10,12) -70.6101 -60.676 -80.6385 estimate D2E/DX2 ! ! D33 D(8,7,10,11) -140.886 -122.9801 -0.7139 estimate D2E/DX2 ! ! D34 D(8,7,10,12) 40.2972 57.8163 -179.8937 estimate D2E/DX2 ! ! D35 D(9,7,10,11) 4.3939 -1.7811 179.564 estimate D2E/DX2 ! ! D36 D(9,7,10,12) -174.4229 179.0153 0.3842 estimate D2E/DX2 ! ! D37 D(7,10,11,1) -108.2067 -98.5413 -118.5276 estimate D2E/DX2 ! ! D38 D(7,10,11,13) 147.9807 -179.564 1.7811 estimate D2E/DX2 ! ! D39 D(7,10,11,14) 2.7006 0.7139 122.9801 estimate D2E/DX2 ! ! D40 D(12,10,11,1) 70.6049 80.6385 60.676 estimate D2E/DX2 ! ! D41 D(12,10,11,13) -33.2077 -0.3842 -179.0153 estimate D2E/DX2 ! ! D42 D(12,10,11,14) -178.4879 179.8937 -57.8163 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 0.747293 2.808603 -0.077051 2 1 0 0.357893 3.049080 -1.070844 3 1 0 1.321250 3.622348 0.372109 4 6 0 0.978893 0.371072 -0.681478 5 1 0 0.488182 0.529140 -1.644582 6 1 0 1.771010 -0.382859 -0.716459 7 6 0 -0.795306 -0.194250 0.918510 8 1 0 -0.612587 -1.142357 1.433090 9 1 0 -1.733263 -0.178691 0.358737 10 6 0 -0.330108 1.007358 1.512546 11 6 0 -1.026912 2.243279 1.522942 12 1 0 0.654350 0.979181 1.983949 13 1 0 -0.900199 2.914516 2.375431 14 1 0 -2.025712 2.289579 1.078712 15 6 0 1.117824 1.468720 0.206788 16 1 0 1.527425 1.257374 1.196602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094114 0.000000 3 H 1.092406 1.827240 0.000000 4 C 2.522009 2.776503 3.434829 0.000000 5 H 2.778533 2.587711 3.785364 1.092406 0.000000 6 H 3.412077 3.728363 4.174799 1.094114 1.827239 7 C 3.519642 3.975750 4.398271 2.455062 2.956362 8 H 4.442959 4.977918 5.250507 3.048717 3.671194 9 H 3.907300 4.103065 4.876282 2.956362 3.073944 10 C 2.632887 3.363908 3.296324 2.632885 3.296324 11 C 2.455071 3.048726 2.956368 3.519642 3.907300 12 H 2.757380 3.701909 3.166878 2.753112 3.660108 13 H 2.956368 3.671201 3.073949 4.398270 4.876282 14 H 3.048726 3.298334 3.671201 3.975750 4.103065 15 C 1.418853 2.169649 2.169522 1.418855 2.169523 16 H 2.153395 3.117584 2.513046 2.147930 3.111700 6 7 8 9 10 6 H 0.000000 7 C 3.048717 0.000000 8 H 3.298323 1.094114 0.000000 9 H 3.671194 1.092406 1.827239 0.000000 10 C 3.363906 1.418855 2.169650 2.169523 0.000000 11 C 4.442959 2.522009 3.412077 2.778533 1.418853 12 H 3.224017 2.147930 2.531698 3.111700 1.091866 13 H 5.250507 3.434829 4.174799 3.785364 2.169522 14 H 4.977918 2.776503 3.728363 2.587711 2.169649 15 C 2.169650 2.632885 3.363906 3.296324 2.003588 16 H 2.531698 2.753112 3.224017 3.660108 1.900726 11 12 13 14 15 11 C 0.000000 12 H 2.153395 0.000000 13 H 1.092406 2.513046 0.000000 14 H 1.094114 3.117584 1.827240 0.000000 15 C 2.632887 1.900726 3.296324 3.363908 0.000000 16 H 2.757380 1.208126 3.166878 3.701909 1.091866 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723106 1.049846 1.227535 2 1 0 1.644637 0.637423 1.649167 3 1 0 0.527605 2.079107 1.536974 4 6 0 -0.375091 -1.220503 1.227531 5 1 0 0.553201 -1.706170 1.536972 6 1 0 -1.270490 -1.686953 1.649161 7 6 0 -0.375091 -1.220503 -1.227531 8 1 0 -1.270490 -1.686953 -1.649161 9 1 0 0.553201 -1.706170 -1.536972 10 6 0 -0.375091 0.180279 -1.001794 11 6 0 0.723106 1.049846 -1.227535 12 1 0 -1.292494 0.618861 -0.604063 13 1 0 0.527605 2.079107 -1.536974 14 1 0 1.644637 0.637423 -1.649167 15 6 0 -0.375091 0.180279 1.001794 16 1 0 -1.292494 0.618861 0.604063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3031909 3.7584324 2.3155792 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 226.3985800520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.404506603 A.U. after 13 cycles Convg = 0.7186D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17957 -11.17852 -11.17693 -11.17610 -11.17549 Alpha occ. eigenvalues -- -11.17469 -1.10895 -1.01718 -0.92289 -0.87998 Alpha occ. eigenvalues -- -0.82494 -0.70828 -0.66077 -0.60738 -0.60102 Alpha occ. eigenvalues -- -0.56702 -0.54526 -0.53448 -0.51056 -0.48069 Alpha occ. eigenvalues -- -0.44218 -0.26431 -0.25219 Alpha virt. eigenvalues -- 0.09473 0.10315 0.23952 0.29176 0.29854 Alpha virt. eigenvalues -- 0.31820 0.34541 0.35026 0.35505 0.35965 Alpha virt. eigenvalues -- 0.36677 0.39151 0.49089 0.50095 0.54159 Alpha virt. eigenvalues -- 0.57852 0.62114 0.83267 0.86628 0.95394 Alpha virt. eigenvalues -- 0.97597 0.98505 1.02479 1.03643 1.04302 Alpha virt. eigenvalues -- 1.05247 1.05539 1.10986 1.15123 1.21593 Alpha virt. eigenvalues -- 1.21994 1.23872 1.24709 1.31265 1.31319 Alpha virt. eigenvalues -- 1.34832 1.35556 1.35639 1.35817 1.36575 Alpha virt. eigenvalues -- 1.43089 1.45321 1.58365 1.60179 1.70300 Alpha virt. eigenvalues -- 1.74082 1.77879 2.05884 2.11394 2.31508 Alpha virt. eigenvalues -- 2.96684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270113 0.392088 0.388876 -0.072608 0.000128 0.001915 2 H 0.392088 0.476579 -0.026269 -0.000023 0.001688 -0.000003 3 H 0.388876 -0.026269 0.472712 0.002124 0.000005 -0.000062 4 C -0.072608 -0.000023 0.002124 5.263757 0.391533 0.389300 5 H 0.000128 0.001688 0.000005 0.391533 0.478540 -0.026128 6 H 0.001915 -0.000003 -0.000062 0.389300 -0.026128 0.472082 7 C -0.002212 0.000097 -0.000025 0.046121 -0.001676 -0.000524 8 H -0.000020 0.000001 0.000000 -0.000524 0.000003 -0.000083 9 H 0.000179 -0.000019 0.000001 -0.001676 -0.000167 0.000003 10 C -0.057715 0.001216 0.000776 -0.053900 0.001312 0.000456 11 C 0.018048 -0.000134 -0.000230 -0.002212 0.000179 -0.000020 12 H 0.003261 -0.000114 0.000165 0.002036 -0.000112 0.000127 13 H -0.000230 -0.000001 -0.000098 -0.000025 0.000001 0.000000 14 H -0.000134 -0.000147 -0.000001 0.000097 -0.000019 0.000001 15 C 0.472555 -0.052578 -0.050182 0.454513 -0.054058 -0.049523 16 H -0.047508 0.002176 -0.001644 -0.048003 0.002287 -0.001848 7 8 9 10 11 12 1 C -0.002212 -0.000020 0.000179 -0.057715 0.018048 0.003261 2 H 0.000097 0.000001 -0.000019 0.001216 -0.000134 -0.000114 3 H -0.000025 0.000000 0.000001 0.000776 -0.000230 0.000165 4 C 0.046121 -0.000524 -0.001676 -0.053900 -0.002212 0.002036 5 H -0.001676 0.000003 -0.000167 0.001312 0.000179 -0.000112 6 H -0.000524 -0.000083 0.000003 0.000456 -0.000020 0.000127 7 C 5.263757 0.389300 0.391533 0.454513 -0.072608 -0.048003 8 H 0.389300 0.472082 -0.026128 -0.049523 0.001915 -0.001848 9 H 0.391533 -0.026128 0.478540 -0.054058 0.000128 0.002287 10 C 0.454513 -0.049523 -0.054058 5.857136 0.472555 0.417309 11 C -0.072608 0.001915 0.000128 0.472555 5.270113 -0.047508 12 H -0.048003 -0.001848 0.002287 0.417309 -0.047508 0.512967 13 H 0.002124 -0.000062 0.000005 -0.050182 0.388876 -0.001644 14 H -0.000023 -0.000003 0.001688 -0.052578 0.392088 0.002176 15 C -0.053900 0.000456 0.001312 -0.500533 -0.057715 -0.047471 16 H 0.002036 0.000127 -0.000112 -0.047471 0.003261 -0.030105 13 14 15 16 1 C -0.000230 -0.000134 0.472555 -0.047508 2 H -0.000001 -0.000147 -0.052578 0.002176 3 H -0.000098 -0.000001 -0.050182 -0.001644 4 C -0.000025 0.000097 0.454513 -0.048003 5 H 0.000001 -0.000019 -0.054058 0.002287 6 H 0.000000 0.000001 -0.049523 -0.001848 7 C 0.002124 -0.000023 -0.053900 0.002036 8 H -0.000062 -0.000003 0.000456 0.000127 9 H 0.000005 0.001688 0.001312 -0.000112 10 C -0.050182 -0.052578 -0.500533 -0.047471 11 C 0.388876 0.392088 -0.057715 0.003261 12 H -0.001644 0.002176 -0.047471 -0.030105 13 H 0.472712 -0.026269 0.000776 0.000165 14 H -0.026269 0.476579 0.001216 -0.000114 15 C 0.000776 0.001216 5.857136 0.417309 16 H 0.000165 -0.000114 0.417309 0.512967 Mulliken atomic charges: 1 1 C -0.366737 2 H 0.205442 3 H 0.213850 4 C -0.370510 5 H 0.206485 6 H 0.214306 7 C -0.370510 8 H 0.214306 9 H 0.206485 10 C -0.339313 11 C -0.366737 12 H 0.236478 13 H 0.213850 14 H 0.205442 15 C -0.339313 16 H 0.236478 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052555 4 C 0.050280 7 C 0.050280 10 C -0.102836 11 C 0.052555 15 C -0.102836 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.7361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3387 Y= 0.2157 Z= 0.0000 Tot= 0.4016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1546 YY= -37.6797 ZZ= -42.0272 XY= -0.5288 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7992 YY= 1.2742 ZZ= -3.0734 XY= -0.5288 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3994 YYY= 4.1747 ZZZ= 0.0000 XYY= -0.6761 XXY= -2.1623 XXZ= 0.0000 XZZ= 4.3643 YZZ= -2.8663 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.3299 YYYY= -293.4970 ZZZZ= -426.6048 XXXY= -48.9460 XXXZ= 0.0000 YYYX= -49.3103 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.5511 XXZZ= -81.3851 YYZZ= -99.4861 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.8662 N-N= 2.263985800520D+02 E-N=-9.904696345272D+02 KE= 2.308421766436D+02 Symmetry A' KE= 1.149234776289D+02 Symmetry A" KE= 1.159186990147D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.027526564 -0.042196627 -0.010835218 2 1 -0.001842218 -0.006336252 0.014392496 3 1 -0.018320160 -0.010075350 0.009475158 4 6 0.008588754 0.037651146 0.009910899 5 1 0.002210607 0.000320722 0.013190778 6 1 -0.020263106 -0.001281754 0.014962295 7 6 -0.003577611 0.033774513 0.020882635 8 1 0.015421945 0.010088764 -0.017218800 9 1 0.012219821 0.003510011 0.004164380 10 6 -0.132960601 -0.026415872 0.089535568 11 6 0.002612550 -0.050135112 0.011632460 12 1 -0.065659059 -0.015622248 0.040378394 13 1 0.013093562 -0.000065829 -0.018854015 14 1 0.015747672 -0.000731492 -0.001470223 15 6 0.099045903 0.047509597 -0.119689953 16 1 0.046155376 0.020005782 -0.060456855 ------------------------------------------------------------------- Cartesian Forces: Max 0.132960601 RMS 0.040008586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102434752 RMS 0.035615451 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 --- 0.00739 0.01715 0.01840 0.01918 0.03230 Eigenvalues --- 0.03297 0.03861 0.03912 0.04934 0.04950 Eigenvalues --- 0.04961 0.04963 0.05373 0.05872 0.07306 Eigenvalues --- 0.07532 0.07619 0.08011 0.08138 0.08824 Eigenvalues --- 0.08827 0.10305 0.10387 0.12499 0.15994 Eigenvalues --- 0.15997 0.17524 0.21948 0.34340 0.34341 Eigenvalues --- 0.34341 0.34341 0.34535 0.34536 0.34536 Eigenvalues --- 0.34536 0.34598 0.34598 0.38247 0.40552 Eigenvalues --- 0.41983 0.426331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 D17 D6 D2 D16 1 0.22648 0.22475 0.22095 0.22095 0.21826 D20 D5 D19 D9 D1 1 0.21826 0.21541 0.21177 0.19882 0.19882 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00341 -0.00341 0.02373 0.05373 2 R2 0.00338 -0.00338 0.00000 0.01715 3 R3 -0.55451 0.55451 0.00000 0.01840 4 R4 0.05236 -0.05236 0.03115 0.01918 5 R5 -0.00338 0.00338 -0.07112 0.03230 6 R6 -0.00341 0.00341 0.00000 0.03297 7 R7 0.55451 -0.55451 0.07001 0.03861 8 R8 -0.05236 0.05236 0.00000 0.03912 9 R9 -0.00341 0.00341 -0.01017 0.04934 10 R10 -0.00338 0.00338 0.00000 0.04950 11 R11 -0.05236 0.05236 0.00967 0.04961 12 R12 0.05236 -0.05236 0.00000 0.04963 13 R13 0.00000 0.00000 0.00000 0.00739 14 R14 0.00338 -0.00338 0.00032 0.05872 15 R15 0.00341 -0.00341 0.00000 0.07306 16 R16 0.00000 0.00000 0.00614 0.07532 17 A1 -0.05917 0.05917 -0.00395 0.07619 18 A2 0.04677 -0.04677 0.00000 0.08011 19 A3 -0.03308 0.03308 -0.01354 0.08138 20 A4 0.08368 -0.08368 0.00000 0.08824 21 A5 -0.04411 0.04411 0.00400 0.08827 22 A6 0.10541 -0.10541 0.00000 0.10305 23 A7 0.03075 -0.03075 -0.07775 0.10387 24 A8 -0.07854 0.07854 0.00000 0.12499 25 A9 0.01744 -0.01744 -0.00051 0.15994 26 A10 0.05273 -0.05273 0.00000 0.15997 27 A11 0.02849 -0.02849 0.00000 0.17524 28 A12 -0.11036 0.11036 0.06338 0.21948 29 A13 0.05273 -0.05273 -0.00027 0.34340 30 A14 -0.07854 0.07854 0.00000 0.34341 31 A15 -0.11036 0.11036 -0.01404 0.34341 32 A16 0.03075 -0.03075 0.00000 0.34341 33 A17 0.02849 -0.02849 0.00029 0.34535 34 A18 0.01744 -0.01744 0.00000 0.34536 35 A19 0.00743 -0.00743 -0.01291 0.34536 36 A20 0.00445 -0.00445 0.00000 0.34536 37 A21 -0.01197 0.01197 -0.02384 0.34598 38 A22 0.10541 -0.10541 -0.01695 0.34598 39 A23 0.08368 -0.08368 0.00000 0.38247 40 A24 0.04677 -0.04677 0.00000 0.40552 41 A25 -0.04411 0.04411 0.00386 0.41983 42 A26 -0.03308 0.03308 -0.07133 0.42633 43 A27 -0.05917 0.05917 0.000001000.00000 44 A28 0.00743 -0.00743 0.000001000.00000 45 A29 -0.01197 0.01197 0.000001000.00000 46 A30 0.00445 -0.00445 0.000001000.00000 47 D1 0.00659 -0.00659 0.000001000.00000 48 D2 -0.01545 0.01545 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 0.02204 -0.02204 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.01545 -0.01545 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.02204 0.02204 0.000001000.00000 55 D9 -0.00659 0.00659 0.000001000.00000 56 D10 -0.04674 0.04674 0.000001000.00000 57 D11 -0.04093 0.04093 0.000001000.00000 58 D12 0.21389 -0.21389 0.000001000.00000 59 D13 0.21970 -0.21970 0.000001000.00000 60 D14 0.06105 -0.06105 0.000001000.00000 61 D15 0.06685 -0.06685 0.000001000.00000 62 D16 0.01706 -0.01706 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00714 -0.00714 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.01706 0.01706 0.000001000.00000 67 D21 -0.00992 0.00992 0.000001000.00000 68 D22 0.00992 -0.00992 0.000001000.00000 69 D23 -0.00714 0.00714 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 -0.10412 0.10412 0.000001000.00000 72 D26 -0.11008 0.11008 0.000001000.00000 73 D27 0.04161 -0.04161 0.000001000.00000 74 D28 0.03565 -0.03565 0.000001000.00000 75 D29 0.04467 -0.04467 0.000001000.00000 76 D30 0.03872 -0.03872 0.000001000.00000 77 D31 -0.04467 0.04467 0.000001000.00000 78 D32 -0.03872 0.03872 0.000001000.00000 79 D33 -0.04161 0.04161 0.000001000.00000 80 D34 -0.03565 0.03565 0.000001000.00000 81 D35 0.10412 -0.10412 0.000001000.00000 82 D36 0.11008 -0.11008 0.000001000.00000 83 D37 -0.06105 0.06105 0.000001000.00000 84 D38 -0.21389 0.21389 0.000001000.00000 85 D39 0.04674 -0.04674 0.000001000.00000 86 D40 -0.06685 0.06685 0.000001000.00000 87 D41 -0.21970 0.21970 0.000001000.00000 88 D42 0.04093 -0.04093 0.000001000.00000 RFO step: Lambda0=6.271069150D-02 Lambda=-1.22618784D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.125 Iteration 1 RMS(Cart)= 0.03433739 RMS(Int)= 0.00286790 Iteration 2 RMS(Cart)= 0.00389981 RMS(Int)= 0.00045197 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00045197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045197 ClnCor: largest displacement from symmetrization is 9.54D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06758 -0.01381 0.00000 -0.00071 -0.00071 2.06687 R2 2.06435 -0.01323 0.00000 -0.00064 -0.00064 2.06371 R3 4.63941 0.10243 0.00000 -0.14987 -0.15000 4.48941 R4 2.68124 -0.07617 0.00000 0.00879 0.00881 2.69005 R5 2.06435 -0.01258 0.00000 -0.00281 -0.00281 2.06154 R6 2.06758 -0.01427 0.00000 -0.00305 -0.00305 2.06452 R7 4.63940 0.09558 0.00000 0.22661 0.22674 4.86613 R8 2.68125 -0.06649 0.00000 -0.02503 -0.02505 2.65619 R9 2.06758 -0.01427 0.00000 -0.00305 -0.00305 2.06452 R10 2.06435 -0.01258 0.00000 -0.00281 -0.00281 2.06154 R11 2.68125 -0.06649 0.00000 -0.02503 -0.02505 2.65619 R12 2.68124 -0.07617 0.00000 0.00879 0.00881 2.69005 R13 2.06333 -0.04136 0.00000 -0.00552 -0.00552 2.05781 R14 2.06435 -0.01323 0.00000 -0.00064 -0.00064 2.06371 R15 2.06758 -0.01381 0.00000 -0.00071 -0.00071 2.06687 R16 2.06333 -0.04136 0.00000 -0.00552 -0.00552 2.05781 A1 1.97875 0.01260 0.00000 -0.01791 -0.01886 1.95989 A2 1.96640 -0.05266 0.00000 0.00211 0.00222 1.96862 A3 2.07397 -0.00973 0.00000 -0.01356 -0.01445 2.05952 A4 1.85799 0.01278 0.00000 0.03174 0.03237 1.89036 A5 2.07600 -0.00511 0.00000 -0.01611 -0.01797 2.05803 A6 1.41102 0.04296 0.00000 0.04855 0.04841 1.45943 A7 1.97875 0.01380 0.00000 0.01283 0.01279 1.99154 A8 1.85799 -0.05041 0.00000 -0.03977 -0.03950 1.81850 A9 2.07600 -0.00889 0.00000 0.00394 0.00292 2.07892 A10 1.96640 0.01064 0.00000 0.02028 0.02024 1.98663 A11 2.07397 -0.00862 0.00000 0.00804 0.00805 2.08202 A12 1.41102 0.04484 0.00000 -0.02460 -0.02473 1.38629 A13 1.96640 0.01064 0.00000 0.02028 0.02024 1.98663 A14 1.85799 -0.05041 0.00000 -0.03977 -0.03950 1.81850 A15 1.41102 0.04484 0.00000 -0.02460 -0.02473 1.38629 A16 1.97875 0.01380 0.00000 0.01283 0.01279 1.99154 A17 2.07397 -0.00862 0.00000 0.00804 0.00805 2.08202 A18 2.07600 -0.00889 0.00000 0.00394 0.00292 2.07892 A19 2.18921 0.05855 0.00000 0.01155 0.01153 2.20075 A20 2.04263 -0.02901 0.00000 -0.00299 -0.00301 2.03962 A21 2.05117 -0.02993 0.00000 -0.00873 -0.00873 2.04243 A22 1.41102 0.04296 0.00000 0.04855 0.04841 1.45943 A23 1.85799 0.01278 0.00000 0.03174 0.03237 1.89036 A24 1.96640 -0.05266 0.00000 0.00211 0.00222 1.96862 A25 2.07600 -0.00511 0.00000 -0.01611 -0.01797 2.05803 A26 2.07397 -0.00973 0.00000 -0.01356 -0.01445 2.05952 A27 1.97875 0.01260 0.00000 -0.01791 -0.01886 1.95989 A28 2.18921 0.05855 0.00000 0.01155 0.01153 2.20075 A29 2.05117 -0.02993 0.00000 -0.00873 -0.00873 2.04243 A30 2.04263 -0.02901 0.00000 -0.00299 -0.00301 2.03962 D1 2.05106 0.00419 0.00000 0.00416 0.00388 2.05494 D2 -2.17931 0.00921 0.00000 -0.00143 -0.00102 -2.18033 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.05282 -0.00502 0.00000 0.00558 0.00491 -2.04791 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.17931 -0.00921 0.00000 0.00143 0.00102 2.18033 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.05282 0.00502 0.00000 -0.00558 -0.00491 2.04791 D9 -2.05106 -0.00419 0.00000 -0.00416 -0.00388 -2.05494 D10 -0.04713 -0.03092 0.00000 -0.03001 -0.02970 -0.07683 D11 3.11520 -0.00719 0.00000 -0.01990 -0.01959 3.09561 D12 -2.58275 -0.03123 0.00000 0.06000 0.05945 -2.52330 D13 0.57958 -0.00749 0.00000 0.07011 0.06956 0.64914 D14 1.88856 -0.06876 0.00000 -0.00250 -0.00258 1.88598 D15 -1.23229 -0.04502 0.00000 0.00761 0.00753 -1.22476 D16 2.17931 -0.01166 0.00000 0.00099 0.00069 2.18000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.05282 -0.00328 0.00000 0.00092 0.00028 -2.05254 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.17931 0.01166 0.00000 -0.00099 -0.00069 -2.18000 D21 2.05106 0.00838 0.00000 -0.00007 -0.00041 2.05065 D22 -2.05106 -0.00838 0.00000 0.00007 0.00041 -2.05065 D23 2.05282 0.00328 0.00000 -0.00092 -0.00028 2.05254 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.07669 0.03424 0.00000 -0.02028 -0.02036 -0.09705 D26 3.04425 0.01059 0.00000 -0.03041 -0.03052 3.01373 D27 2.45893 0.03235 0.00000 0.02785 0.02785 2.48677 D28 -0.70332 0.00870 0.00000 0.01772 0.01769 -0.68563 D29 -1.88856 0.06784 0.00000 0.03834 0.03816 -1.85040 D30 1.23238 0.04419 0.00000 0.02821 0.02801 1.26039 D31 1.88856 -0.06784 0.00000 -0.03834 -0.03816 1.85040 D32 -1.23238 -0.04419 0.00000 -0.02821 -0.02801 -1.26039 D33 -2.45893 -0.03235 0.00000 -0.02785 -0.02785 -2.48677 D34 0.70332 -0.00870 0.00000 -0.01772 -0.01769 0.68563 D35 0.07669 -0.03424 0.00000 0.02028 0.02036 0.09705 D36 -3.04425 -0.01059 0.00000 0.03041 0.03052 -3.01373 D37 -1.88856 0.06876 0.00000 0.00250 0.00258 -1.88598 D38 2.58275 0.03123 0.00000 -0.06000 -0.05945 2.52330 D39 0.04713 0.03092 0.00000 0.03001 0.02970 0.07683 D40 1.23229 0.04502 0.00000 -0.00761 -0.00753 1.22476 D41 -0.57958 0.00749 0.00000 -0.07011 -0.06956 -0.64914 D42 -3.11520 0.00719 0.00000 0.01990 0.01959 -3.09561 Item Value Threshold Converged? Maximum Force 0.102435 0.000450 NO RMS Force 0.035615 0.000300 NO Maximum Displacement 0.113289 0.001800 NO RMS Displacement 0.037293 0.001200 NO Predicted change in Energy=-1.934057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714739 2.803668 -0.053995 2 1 0 0.327343 3.049969 -1.046730 3 1 0 1.313568 3.612787 0.369498 4 6 0 1.028273 0.389551 -0.712246 5 1 0 0.500665 0.536845 -1.655664 6 1 0 1.830960 -0.349980 -0.760630 7 6 0 -0.832635 -0.203400 0.965937 8 1 0 -0.667804 -1.146174 1.492778 9 1 0 -1.746822 -0.179284 0.371139 10 6 0 -0.350282 0.991541 1.527321 11 6 0 -1.002104 2.256621 1.494269 12 1 0 0.625589 0.950210 2.008750 13 1 0 -0.899134 2.907742 2.364932 14 1 0 -2.001935 2.307779 1.053833 15 6 0 1.137903 1.465729 0.185263 16 1 0 1.561708 1.248491 1.164550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093738 0.000000 3 H 1.092070 1.815243 0.000000 4 C 2.521817 2.771464 3.411864 0.000000 5 H 2.783821 2.591647 3.771408 1.090919 0.000000 6 H 3.419178 3.728589 4.153120 1.092498 1.832275 7 C 3.532292 3.997598 4.418734 2.575047 3.032894 8 H 4.461523 5.004702 5.275917 3.177618 3.756402 9 H 3.890761 4.091526 4.872965 3.032894 3.109979 10 C 2.630329 3.364824 3.313590 2.697863 3.325997 11 C 2.375696 2.975484 2.909747 3.532292 3.890761 12 H 2.774558 3.719395 3.201527 2.807189 3.689771 13 H 2.909747 3.628211 3.061845 4.418734 4.872965 14 H 2.975484 3.223158 3.628211 3.997598 4.091526 15 C 1.423514 2.164401 2.162096 1.405596 2.158220 16 H 2.149601 3.107852 2.506706 2.131828 3.096104 6 7 8 9 10 6 H 0.000000 7 C 3.177618 0.000000 8 H 3.457686 1.092498 0.000000 9 H 3.756402 1.090919 1.832275 0.000000 10 C 3.433979 1.405596 2.161444 2.158220 0.000000 11 C 4.461523 2.521817 3.419178 2.783821 1.423514 12 H 3.288294 2.131828 2.516728 3.096104 1.088947 13 H 5.275917 3.411864 4.153120 3.771408 2.162096 14 H 5.004702 2.771464 3.728589 2.591647 2.164401 15 C 2.161444 2.697863 3.433979 3.325997 2.059288 16 H 2.516728 2.807189 3.288294 3.689771 1.962991 11 12 13 14 15 11 C 0.000000 12 H 2.149601 0.000000 13 H 1.092070 2.506706 0.000000 14 H 1.093738 3.107852 1.815243 0.000000 15 C 2.630329 1.962991 3.313590 3.364824 0.000000 16 H 2.774558 1.295363 3.201527 3.719395 1.088947 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727711 1.052304 1.187848 2 1 0 1.651276 0.647653 1.611579 3 1 0 0.525201 2.069116 1.530922 4 6 0 -0.377897 -1.212041 1.287523 5 1 0 0.559359 -1.702060 1.554989 6 1 0 -1.264424 -1.673406 1.728843 7 6 0 -0.377897 -1.212041 -1.287523 8 1 0 -1.264424 -1.673406 -1.728843 9 1 0 0.559359 -1.702060 -1.554989 10 6 0 -0.377897 0.169697 -1.029644 11 6 0 0.727711 1.052304 -1.187848 12 1 0 -1.302919 0.598934 -0.647681 13 1 0 0.525201 2.069116 -1.530922 14 1 0 1.651276 0.647653 -1.611579 15 6 0 -0.377897 0.169697 1.029644 16 1 0 -1.302919 0.598934 0.647681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3159410 3.6733229 2.2856788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 225.6071864622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.431194861 A.U. after 13 cycles Convg = 0.5139D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006165202 -0.022115712 0.003448773 2 1 -0.002399189 -0.006342007 0.013964253 3 1 -0.015124108 -0.010246795 0.008482432 4 6 0.026211081 0.060362357 0.005560561 5 1 0.003227425 -0.000114440 0.010999183 6 1 -0.022191148 -0.005633798 0.016657553 7 6 -0.016018246 0.046906602 0.043643342 8 1 0.018553008 0.007348730 -0.020085888 9 1 0.010255045 0.002124808 0.004661613 10 6 -0.107341417 -0.060507259 0.066462810 11 6 0.010883354 -0.016683439 -0.011925767 12 1 -0.053478630 -0.011884025 0.034280146 13 1 0.012073300 -0.001580739 -0.016044432 14 1 0.015370994 -0.000679799 -0.002061055 15 6 0.087518742 0.001582073 -0.109263809 16 1 0.038624991 0.017463443 -0.048779715 ------------------------------------------------------------------- Cartesian Forces: Max 0.109263809 RMS 0.035506593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094779658 RMS 0.029378877 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 --- -0.14499 0.00725 0.01702 0.01746 0.01840 Eigenvalues --- 0.03066 0.03283 0.04021 0.04782 0.04821 Eigenvalues --- 0.04840 0.05202 0.05664 0.05978 0.07233 Eigenvalues --- 0.07498 0.07641 0.07908 0.07939 0.08666 Eigenvalues --- 0.08741 0.10433 0.11847 0.12406 0.15985 Eigenvalues --- 0.15993 0.17614 0.22070 0.34335 0.34340 Eigenvalues --- 0.34341 0.34341 0.34525 0.34535 0.34536 Eigenvalues --- 0.34536 0.34595 0.34598 0.38248 0.38310 Eigenvalues --- 0.40582 0.427531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R3 D41 D13 D12 1 0.55347 -0.53632 -0.22062 0.22062 0.21251 D38 D26 D36 D25 D35 1 -0.21251 -0.12330 0.12330 -0.11495 0.11495 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00293 0.00293 0.01617 -0.14499 2 R2 0.00292 0.00292 0.00000 0.00725 3 R3 -0.53632 -0.53632 0.00000 0.01702 4 R4 0.04932 0.04932 0.01309 0.01746 5 R5 -0.00369 -0.00369 0.00000 0.01840 6 R6 -0.00377 -0.00377 -0.01477 0.03066 7 R7 0.55347 0.55347 0.00000 0.03283 8 R8 -0.05314 -0.05314 0.00000 0.04021 9 R9 -0.00377 -0.00377 -0.00004 0.04782 10 R10 -0.00369 -0.00369 0.00000 0.04821 11 R11 -0.05314 -0.05314 0.00440 0.04840 12 R12 0.04932 0.04932 0.00000 0.05202 13 R13 -0.00123 -0.00123 -0.01813 0.05664 14 R14 0.00292 0.00292 0.05147 0.05978 15 R15 0.00293 0.00293 0.00000 0.07233 16 R16 -0.00123 -0.00123 0.00930 0.07498 17 A1 -0.07148 -0.07148 -0.01399 0.07641 18 A2 0.05293 0.05293 0.00000 0.07908 19 A3 -0.03924 -0.03924 -0.00996 0.07939 20 A4 0.09122 0.09122 -0.00913 0.08666 21 A5 -0.05295 -0.05295 0.00000 0.08741 22 A6 0.10519 0.10519 0.00000 0.10433 23 A7 0.02992 0.02992 -0.08087 0.11847 24 A8 -0.08953 -0.08953 0.00000 0.12406 25 A9 0.01144 0.01144 -0.00024 0.15985 26 A10 0.06286 0.06286 0.00000 0.15993 27 A11 0.02788 0.02788 0.00000 0.17614 28 A12 -0.10682 -0.10682 0.05651 0.22070 29 A13 0.06286 0.06286 -0.01025 0.34335 30 A14 -0.08953 -0.08953 -0.00285 0.34340 31 A15 -0.10682 -0.10682 0.00000 0.34341 32 A16 0.02992 0.02992 0.00000 0.34341 33 A17 0.02788 0.02788 0.00008 0.34525 34 A18 0.01144 0.01144 -0.00043 0.34535 35 A19 0.01127 0.01127 0.00000 0.34536 36 A20 0.00255 0.00255 0.00000 0.34536 37 A21 -0.01402 -0.01402 -0.02816 0.34595 38 A22 0.10519 0.10519 0.00000 0.34598 39 A23 0.09122 0.09122 0.01552 0.38248 40 A24 0.05293 0.05293 0.00000 0.38310 41 A25 -0.05295 -0.05295 0.00000 0.40582 42 A26 -0.03924 -0.03924 -0.06474 0.42753 43 A27 -0.07148 -0.07148 0.000001000.00000 44 A28 0.01127 0.01127 0.000001000.00000 45 A29 -0.01402 -0.01402 0.000001000.00000 46 A30 0.00255 0.00255 0.000001000.00000 47 D1 0.00604 0.00604 0.000001000.00000 48 D2 -0.01256 -0.01256 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 0.01860 0.01860 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.01256 0.01256 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01860 -0.01860 0.000001000.00000 55 D9 -0.00604 -0.00604 0.000001000.00000 56 D10 -0.05493 -0.05493 0.000001000.00000 57 D11 -0.04683 -0.04683 0.000001000.00000 58 D12 0.21251 0.21251 0.000001000.00000 59 D13 0.22062 0.22062 0.000001000.00000 60 D14 0.05703 0.05703 0.000001000.00000 61 D15 0.06514 0.06514 0.000001000.00000 62 D16 0.01230 0.01230 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00121 0.00121 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.01230 -0.01230 0.000001000.00000 67 D21 -0.01109 -0.01109 0.000001000.00000 68 D22 0.01109 0.01109 0.000001000.00000 69 D23 -0.00121 -0.00121 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 -0.11495 -0.11495 0.000001000.00000 72 D26 -0.12330 -0.12330 0.000001000.00000 73 D27 0.02952 0.02952 0.000001000.00000 74 D28 0.02117 0.02117 0.000001000.00000 75 D29 0.04563 0.04563 0.000001000.00000 76 D30 0.03728 0.03728 0.000001000.00000 77 D31 -0.04563 -0.04563 0.000001000.00000 78 D32 -0.03728 -0.03728 0.000001000.00000 79 D33 -0.02952 -0.02952 0.000001000.00000 80 D34 -0.02117 -0.02117 0.000001000.00000 81 D35 0.11495 0.11495 0.000001000.00000 82 D36 0.12330 0.12330 0.000001000.00000 83 D37 -0.05703 -0.05703 0.000001000.00000 84 D38 -0.21251 -0.21251 0.000001000.00000 85 D39 0.05493 0.05493 0.000001000.00000 86 D40 -0.06514 -0.06514 0.000001000.00000 87 D41 -0.22062 -0.22062 0.000001000.00000 88 D42 0.04683 0.04683 0.000001000.00000 RFO step: Lambda0=1.782035137D-03 Lambda=-8.18557405D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.07567529 RMS(Int)= 0.00260859 Iteration 2 RMS(Cart)= 0.00358247 RMS(Int)= 0.00049386 Iteration 3 RMS(Cart)= 0.00001068 RMS(Int)= 0.00049379 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049379 ClnCor: largest displacement from symmetrization is 2.50D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06687 -0.01325 0.00000 -0.01074 -0.01074 2.05612 R2 2.06371 -0.01260 0.00000 -0.01014 -0.01014 2.05358 R3 4.48941 0.05702 0.00000 0.15791 0.15756 4.64697 R4 2.69005 -0.04003 0.00000 -0.02008 -0.02006 2.66999 R5 2.06154 -0.01109 0.00000 -0.00819 -0.00819 2.05335 R6 2.06452 -0.01323 0.00000 -0.01011 -0.01011 2.05441 R7 4.86613 0.09478 0.00000 0.14975 0.15010 5.01623 R8 2.65619 -0.08098 0.00000 -0.05635 -0.05639 2.59980 R9 2.06452 -0.01323 0.00000 -0.01011 -0.01011 2.05441 R10 2.06154 -0.01109 0.00000 -0.00819 -0.00819 2.05335 R11 2.65619 -0.08098 0.00000 -0.05635 -0.05639 2.59980 R12 2.69005 -0.04003 0.00000 -0.02008 -0.02006 2.66999 R13 2.05781 -0.03232 0.00000 -0.02283 -0.02283 2.03498 R14 2.06371 -0.01260 0.00000 -0.01014 -0.01014 2.05358 R15 2.06687 -0.01325 0.00000 -0.01074 -0.01074 2.05612 R16 2.05781 -0.03232 0.00000 -0.02283 -0.02283 2.03498 A1 1.95989 0.01236 0.00000 0.02083 0.01979 1.97969 A2 1.96862 -0.04365 0.00000 -0.06964 -0.06986 1.89877 A3 2.05952 -0.00906 0.00000 -0.00966 -0.00815 2.05137 A4 1.89036 0.00813 0.00000 -0.00405 -0.00395 1.88640 A5 2.05803 -0.00655 0.00000 -0.00045 -0.00050 2.05753 A6 1.45943 0.03967 0.00000 0.05811 0.05716 1.51659 A7 1.99154 0.01088 0.00000 0.00613 0.00562 1.99716 A8 1.81850 -0.03994 0.00000 -0.04990 -0.04993 1.76857 A9 2.07892 -0.00535 0.00000 -0.00505 -0.00407 2.07485 A10 1.98663 0.00788 0.00000 0.00064 0.00052 1.98715 A11 2.08202 -0.00458 0.00000 -0.00478 -0.00512 2.07690 A12 1.38629 0.02940 0.00000 0.05795 0.05751 1.44379 A13 1.98663 0.00788 0.00000 0.00064 0.00052 1.98715 A14 1.81850 -0.03994 0.00000 -0.04990 -0.04993 1.76857 A15 1.38629 0.02940 0.00000 0.05795 0.05751 1.44379 A16 1.99154 0.01088 0.00000 0.00613 0.00562 1.99716 A17 2.08202 -0.00458 0.00000 -0.00478 -0.00512 2.07690 A18 2.07892 -0.00535 0.00000 -0.00505 -0.00407 2.07485 A19 2.20075 0.04267 0.00000 0.03063 0.03061 2.23135 A20 2.03962 -0.02245 0.00000 -0.01861 -0.01889 2.02073 A21 2.04243 -0.02072 0.00000 -0.01298 -0.01324 2.02919 A22 1.45943 0.03967 0.00000 0.05811 0.05716 1.51659 A23 1.89036 0.00813 0.00000 -0.00405 -0.00395 1.88640 A24 1.96862 -0.04365 0.00000 -0.06964 -0.06986 1.89877 A25 2.05803 -0.00655 0.00000 -0.00045 -0.00050 2.05753 A26 2.05952 -0.00906 0.00000 -0.00966 -0.00815 2.05137 A27 1.95989 0.01236 0.00000 0.02083 0.01979 1.97969 A28 2.20075 0.04267 0.00000 0.03063 0.03061 2.23135 A29 2.04243 -0.02072 0.00000 -0.01298 -0.01324 2.02919 A30 2.03962 -0.02245 0.00000 -0.01861 -0.01889 2.02073 D1 2.05494 0.00251 0.00000 0.00706 0.00580 2.06074 D2 -2.18033 0.00844 0.00000 0.02469 0.02370 -2.15664 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.04791 -0.00594 0.00000 -0.01763 -0.01790 -2.06581 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.18033 -0.00844 0.00000 -0.02469 -0.02370 2.15664 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04791 0.00594 0.00000 0.01763 0.01790 2.06581 D9 -2.05494 -0.00251 0.00000 -0.00706 -0.00580 -2.06074 D10 -0.07683 -0.02502 0.00000 -0.06104 -0.06110 -0.13793 D11 3.09561 -0.00466 0.00000 -0.02253 -0.02235 3.07326 D12 -2.52330 -0.02503 0.00000 -0.08479 -0.08519 -2.60850 D13 0.64914 -0.00467 0.00000 -0.04629 -0.04645 0.60269 D14 1.88598 -0.05455 0.00000 -0.11041 -0.11096 1.77502 D15 -1.22476 -0.03419 0.00000 -0.07191 -0.07222 -1.29698 D16 2.18000 -0.01004 0.00000 -0.02758 -0.02708 2.15292 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.05254 -0.00312 0.00000 -0.00957 -0.00868 -2.06121 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.18000 0.01004 0.00000 0.02758 0.02708 -2.15292 D21 2.05065 0.00693 0.00000 0.01801 0.01841 2.06905 D22 -2.05065 -0.00693 0.00000 -0.01801 -0.01841 -2.06905 D23 2.05254 0.00312 0.00000 0.00957 0.00868 2.06121 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.09705 0.02855 0.00000 0.08433 0.08427 -0.01278 D26 3.01373 0.00824 0.00000 0.04597 0.04577 3.05951 D27 2.48677 0.03378 0.00000 0.07902 0.07915 2.56592 D28 -0.68563 0.01347 0.00000 0.04066 0.04065 -0.64498 D29 -1.85040 0.05829 0.00000 0.11034 0.11040 -1.73999 D30 1.26039 0.03798 0.00000 0.07198 0.07190 1.33229 D31 1.85040 -0.05829 0.00000 -0.11034 -0.11040 1.73999 D32 -1.26039 -0.03798 0.00000 -0.07198 -0.07190 -1.33229 D33 -2.48677 -0.03378 0.00000 -0.07902 -0.07915 -2.56592 D34 0.68563 -0.01347 0.00000 -0.04066 -0.04065 0.64498 D35 0.09705 -0.02855 0.00000 -0.08433 -0.08427 0.01278 D36 -3.01373 -0.00824 0.00000 -0.04597 -0.04577 -3.05951 D37 -1.88598 0.05455 0.00000 0.11041 0.11096 -1.77502 D38 2.52330 0.02503 0.00000 0.08479 0.08519 2.60850 D39 0.07683 0.02502 0.00000 0.06104 0.06110 0.13793 D40 1.22476 0.03419 0.00000 0.07191 0.07222 1.29698 D41 -0.64914 0.00467 0.00000 0.04629 0.04645 -0.60269 D42 -3.09561 0.00466 0.00000 0.02253 0.02235 -3.07326 Item Value Threshold Converged? Maximum Force 0.094780 0.000450 NO RMS Force 0.029379 0.000300 NO Maximum Displacement 0.324085 0.001800 NO RMS Displacement 0.076126 0.001200 NO Predicted change in Energy=-1.083232D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749808 2.806302 -0.078145 2 1 0 0.293922 3.047987 -1.036069 3 1 0 1.334096 3.621478 0.340215 4 6 0 1.061249 0.407933 -0.730124 5 1 0 0.490406 0.534612 -1.645962 6 1 0 1.851084 -0.336531 -0.791976 7 6 0 -0.857060 -0.203308 0.999824 8 1 0 -0.702702 -1.150258 1.511050 9 1 0 -1.736483 -0.174954 0.362266 10 6 0 -0.438664 0.958252 1.606802 11 6 0 -1.027289 2.240056 1.524456 12 1 0 0.480947 0.891026 2.163074 13 1 0 -0.930523 2.899890 2.382469 14 1 0 -1.989746 2.320329 1.023363 15 6 0 1.227781 1.489241 0.103986 16 1 0 1.733206 1.290040 1.033775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088054 0.000000 3 H 1.086706 1.817970 0.000000 4 C 2.504844 2.766275 3.398080 0.000000 5 H 2.772349 2.593768 3.766359 1.086586 0.000000 6 H 3.405843 3.733537 4.149093 1.087149 1.827465 7 C 3.577959 4.005064 4.457044 2.654476 3.059473 8 H 4.504408 5.010622 5.318728 3.249975 3.772137 9 H 3.906852 4.057738 4.882811 3.059473 3.081477 10 C 2.768898 3.447962 3.440885 2.830867 3.409269 11 C 2.459072 2.992430 2.981089 3.577959 3.906852 12 H 2.960343 3.862897 3.392056 2.990104 3.825687 13 H 2.981089 3.634226 3.133686 4.457044 4.882811 14 H 2.992430 3.160045 3.634226 4.005064 4.057738 15 C 1.412898 2.145113 2.147916 1.375754 2.125408 16 H 2.121907 3.073463 2.464938 2.083502 3.048971 6 7 8 9 10 6 H 0.000000 7 C 3.249975 0.000000 8 H 3.533823 1.087149 0.000000 9 H 3.772137 1.086586 1.827465 0.000000 10 C 3.559992 1.375754 2.127134 2.125408 0.000000 11 C 4.504408 2.504844 3.405843 2.772349 1.412898 12 H 3.480875 2.083502 2.448060 3.048971 1.076867 13 H 5.318728 3.398080 4.149093 3.766359 2.147916 14 H 5.010622 2.766275 3.733537 2.593768 2.145113 15 C 2.127134 2.830867 3.559992 3.409269 2.305958 16 H 2.448060 2.990104 3.480875 3.825687 2.270565 11 12 13 14 15 11 C 0.000000 12 H 2.121907 0.000000 13 H 1.086706 2.464938 0.000000 14 H 1.088054 3.073463 1.817970 0.000000 15 C 2.768898 2.270565 3.440885 3.447962 0.000000 16 H 2.960343 1.732824 3.392056 3.862897 1.076867 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722258 1.047970 1.229536 2 1 0 1.669411 0.643095 1.580022 3 1 0 0.535402 2.063962 1.566843 4 6 0 -0.377504 -1.200412 1.327238 5 1 0 0.562328 -1.702211 1.540738 6 1 0 -1.250891 -1.675571 1.766911 7 6 0 -0.377504 -1.200412 -1.327238 8 1 0 -1.250891 -1.675571 -1.766911 9 1 0 0.562328 -1.702211 -1.540738 10 6 0 -0.377504 0.164261 -1.152979 11 6 0 0.722258 1.047970 -1.229536 12 1 0 -1.319746 0.599810 -0.866412 13 1 0 0.535402 2.063962 -1.566843 14 1 0 1.669411 0.643095 -1.580022 15 6 0 -0.377504 0.164261 1.152979 16 1 0 -1.319746 0.599810 0.866412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3533653 3.3726368 2.1754179 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 222.6935631435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.508027815 A.U. after 13 cycles Convg = 0.3728D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.011959027 -0.021153306 0.004665832 2 1 -0.002321067 -0.002967767 0.010699491 3 1 -0.013335699 -0.007441980 0.008369065 4 6 0.013667768 0.038252761 -0.007149853 5 1 0.002255138 -0.001868176 0.007304617 6 1 -0.019110245 -0.007382252 0.015525978 7 6 -0.020074093 0.027501412 0.023278856 8 1 0.017931936 0.004420696 -0.017878988 9 1 0.007401920 -0.000228229 0.002663204 10 6 -0.050179881 -0.025413510 0.032464463 11 6 0.011967287 -0.013529537 -0.016911131 12 1 -0.016938053 -0.003226882 0.016426492 13 1 0.010953441 0.000297398 -0.013535097 14 1 0.011169304 0.001330742 -0.001466245 15 6 0.041270742 0.003725890 -0.050006519 16 1 0.017300529 0.007682740 -0.014450164 ------------------------------------------------------------------- Cartesian Forces: Max 0.050179881 RMS 0.018543899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036314911 RMS 0.012527312 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.09532 0.00661 0.01605 0.01744 0.01846 Eigenvalues --- 0.02726 0.03181 0.04450 0.04993 0.05004 Eigenvalues --- 0.05189 0.05631 0.05929 0.06585 0.06967 Eigenvalues --- 0.07597 0.07684 0.08016 0.08266 0.08426 Eigenvalues --- 0.08707 0.10485 0.12177 0.15834 0.15965 Eigenvalues --- 0.16475 0.17853 0.31534 0.34322 0.34340 Eigenvalues --- 0.34341 0.34341 0.34524 0.34535 0.34536 Eigenvalues --- 0.34536 0.34598 0.37323 0.38612 0.39440 Eigenvalues --- 0.40715 0.504231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R3 D41 D13 D12 1 0.59735 -0.50920 -0.21155 0.21155 0.19456 D38 A22 A6 D26 D36 1 -0.19456 0.11869 0.11869 -0.11228 0.11228 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00051 0.00051 0.02087 -0.09532 2 R2 0.00064 0.00064 0.00000 0.00661 3 R3 -0.50920 -0.50920 -0.01448 0.01605 4 R4 0.04537 0.04537 0.00000 0.01744 5 R5 -0.00564 -0.00564 0.00000 0.01846 6 R6 -0.00616 -0.00616 -0.01943 0.02726 7 R7 0.59735 0.59735 0.00000 0.03181 8 R8 -0.06686 -0.06686 0.00000 0.04450 9 R9 -0.00616 -0.00616 0.01456 0.04993 10 R10 -0.00564 -0.00564 -0.00279 0.05004 11 R11 -0.06686 -0.06686 0.00000 0.05189 12 R12 0.04537 0.04537 0.00000 0.05631 13 R13 -0.00650 -0.00650 -0.00176 0.05929 14 R14 0.00064 0.00064 0.00386 0.06585 15 R15 0.00051 0.00051 0.00000 0.06967 16 R16 -0.00650 -0.00650 0.00229 0.07597 17 A1 -0.06312 -0.06312 0.00000 0.07684 18 A2 0.03697 0.03697 -0.00580 0.08016 19 A3 -0.03898 -0.03898 -0.00325 0.08266 20 A4 0.09327 0.09327 0.00000 0.08426 21 A5 -0.05714 -0.05714 0.00603 0.08707 22 A6 0.11869 0.11869 0.00000 0.10485 23 A7 0.03230 0.03230 0.00000 0.12177 24 A8 -0.09996 -0.09996 0.01039 0.15834 25 A9 0.01040 0.01040 0.00000 0.15965 26 A10 0.06169 0.06169 0.01540 0.16475 27 A11 0.02806 0.02806 0.00000 0.17853 28 A12 -0.09608 -0.09608 0.00693 0.31534 29 A13 0.06169 0.06169 -0.00953 0.34322 30 A14 -0.09996 -0.09996 -0.00060 0.34340 31 A15 -0.09608 -0.09608 0.00000 0.34341 32 A16 0.03230 0.03230 0.00000 0.34341 33 A17 0.02806 0.02806 -0.00757 0.34524 34 A18 0.01040 0.01040 0.00036 0.34535 35 A19 0.01559 0.01559 0.00000 0.34536 36 A20 -0.00022 -0.00022 0.00000 0.34536 37 A21 -0.01629 -0.01629 0.00000 0.34598 38 A22 0.11869 0.11869 0.00074 0.37323 39 A23 0.09327 0.09327 0.00000 0.38612 40 A24 0.03697 0.03697 -0.00486 0.39440 41 A25 -0.05714 -0.05714 0.00000 0.40715 42 A26 -0.03898 -0.03898 -0.04321 0.50423 43 A27 -0.06312 -0.06312 0.000001000.00000 44 A28 0.01559 0.01559 0.000001000.00000 45 A29 -0.01629 -0.01629 0.000001000.00000 46 A30 -0.00022 -0.00022 0.000001000.00000 47 D1 0.00533 0.00533 0.000001000.00000 48 D2 -0.00389 -0.00389 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 0.00921 0.00921 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00389 0.00389 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00921 -0.00921 0.000001000.00000 55 D9 -0.00533 -0.00533 0.000001000.00000 56 D10 -0.06907 -0.06907 0.000001000.00000 57 D11 -0.05208 -0.05208 0.000001000.00000 58 D12 0.19456 0.19456 0.000001000.00000 59 D13 0.21155 0.21155 0.000001000.00000 60 D14 0.03129 0.03129 0.000001000.00000 61 D15 0.04828 0.04828 0.000001000.00000 62 D16 0.00591 0.00591 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00089 0.00089 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.00591 -0.00591 0.000001000.00000 67 D21 -0.00502 -0.00502 0.000001000.00000 68 D22 0.00502 0.00502 0.000001000.00000 69 D23 -0.00089 -0.00089 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 -0.09481 -0.09481 0.000001000.00000 72 D26 -0.11228 -0.11228 0.000001000.00000 73 D27 0.05068 0.05068 0.000001000.00000 74 D28 0.03322 0.03322 0.000001000.00000 75 D29 0.07158 0.07158 0.000001000.00000 76 D30 0.05411 0.05411 0.000001000.00000 77 D31 -0.07158 -0.07158 0.000001000.00000 78 D32 -0.05411 -0.05411 0.000001000.00000 79 D33 -0.05068 -0.05068 0.000001000.00000 80 D34 -0.03322 -0.03322 0.000001000.00000 81 D35 0.09481 0.09481 0.000001000.00000 82 D36 0.11228 0.11228 0.000001000.00000 83 D37 -0.03129 -0.03129 0.000001000.00000 84 D38 -0.19456 -0.19456 0.000001000.00000 85 D39 0.06907 0.06907 0.000001000.00000 86 D40 -0.04828 -0.04828 0.000001000.00000 87 D41 -0.21155 -0.21155 0.000001000.00000 88 D42 0.05208 0.05208 0.000001000.00000 RFO step: Lambda0=4.368172810D-03 Lambda=-2.29358634D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.07222456 RMS(Int)= 0.00403440 Iteration 2 RMS(Cart)= 0.00395588 RMS(Int)= 0.00157429 Iteration 3 RMS(Cart)= 0.00001419 RMS(Int)= 0.00157425 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00157425 ClnCor: largest displacement from symmetrization is 3.48D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05612 -0.00911 0.00000 -0.01276 -0.01276 2.04336 R2 2.05358 -0.00953 0.00000 -0.01400 -0.01400 2.03958 R3 4.64697 0.00370 0.00000 -0.06973 -0.07019 4.57679 R4 2.66999 -0.02334 0.00000 -0.01553 -0.01553 2.65446 R5 2.05335 -0.00756 0.00000 -0.00867 -0.00867 2.04468 R6 2.05441 -0.00971 0.00000 -0.01253 -0.01253 2.04189 R7 5.01623 0.03473 0.00000 -0.11839 -0.11793 4.89830 R8 2.59980 -0.03631 0.00000 -0.02317 -0.02321 2.57659 R9 2.05441 -0.00971 0.00000 -0.01253 -0.01253 2.04189 R10 2.05335 -0.00756 0.00000 -0.00867 -0.00867 2.04468 R11 2.59980 -0.03631 0.00000 -0.02317 -0.02321 2.57659 R12 2.66999 -0.02334 0.00000 -0.01553 -0.01553 2.65446 R13 2.03498 -0.00578 0.00000 0.01198 0.01198 2.04696 R14 2.05358 -0.00953 0.00000 -0.01400 -0.01400 2.03958 R15 2.05612 -0.00911 0.00000 -0.01276 -0.01276 2.04336 R16 2.03498 -0.00578 0.00000 0.01198 0.01198 2.04696 A1 1.97969 0.00651 0.00000 0.03714 0.03032 2.01001 A2 1.89877 -0.01900 0.00000 -0.06652 -0.06817 1.83060 A3 2.05137 -0.00167 0.00000 0.01879 0.01790 2.06927 A4 1.88640 -0.00184 0.00000 -0.09129 -0.09319 1.79321 A5 2.05753 -0.00154 0.00000 0.02670 0.02592 2.08344 A6 1.51659 0.01549 0.00000 0.03281 0.03587 1.55246 A7 1.99716 0.00542 0.00000 0.00018 -0.00164 1.99552 A8 1.76857 -0.01630 0.00000 0.00366 0.00241 1.77098 A9 2.07485 -0.00083 0.00000 0.01136 0.01041 2.08526 A10 1.98715 -0.00299 0.00000 -0.09656 -0.09859 1.88856 A11 2.07690 0.00104 0.00000 0.01927 0.01974 2.09665 A12 1.44379 0.00870 0.00000 0.04254 0.04563 1.48942 A13 1.98715 -0.00299 0.00000 -0.09656 -0.09859 1.88856 A14 1.76857 -0.01630 0.00000 0.00366 0.00241 1.77098 A15 1.44379 0.00870 0.00000 0.04254 0.04563 1.48942 A16 1.99716 0.00542 0.00000 0.00018 -0.00164 1.99552 A17 2.07690 0.00104 0.00000 0.01927 0.01974 2.09665 A18 2.07485 -0.00083 0.00000 0.01136 0.01041 2.08526 A19 2.23135 0.00261 0.00000 -0.05673 -0.05742 2.17393 A20 2.02073 0.00002 0.00000 0.03135 0.03106 2.05179 A21 2.02919 -0.00328 0.00000 0.02243 0.02222 2.05141 A22 1.51659 0.01549 0.00000 0.03281 0.03587 1.55246 A23 1.88640 -0.00184 0.00000 -0.09129 -0.09319 1.79321 A24 1.89877 -0.01900 0.00000 -0.06652 -0.06817 1.83060 A25 2.05753 -0.00154 0.00000 0.02670 0.02592 2.08344 A26 2.05137 -0.00167 0.00000 0.01879 0.01790 2.06927 A27 1.97969 0.00651 0.00000 0.03714 0.03032 2.01001 A28 2.23135 0.00261 0.00000 -0.05673 -0.05742 2.17393 A29 2.02919 -0.00328 0.00000 0.02243 0.02222 2.05141 A30 2.02073 0.00002 0.00000 0.03135 0.03106 2.05179 D1 2.06074 0.00147 0.00000 0.02370 0.02203 2.08277 D2 -2.15664 0.00492 0.00000 0.05270 0.04924 -2.10739 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.06581 -0.00345 0.00000 -0.02900 -0.02721 -2.09302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.15664 -0.00492 0.00000 -0.05270 -0.04924 2.10739 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.06581 0.00345 0.00000 0.02900 0.02721 2.09302 D9 -2.06074 -0.00147 0.00000 -0.02370 -0.02203 -2.08277 D10 -0.13793 -0.00957 0.00000 -0.03775 -0.03694 -0.17487 D11 3.07326 0.00226 0.00000 0.01453 0.01463 3.08789 D12 -2.60850 -0.01699 0.00000 -0.17619 -0.17622 -2.78472 D13 0.60269 -0.00516 0.00000 -0.12391 -0.12465 0.47804 D14 1.77502 -0.02308 0.00000 -0.09332 -0.09265 1.68237 D15 -1.29698 -0.01125 0.00000 -0.04104 -0.04107 -1.33805 D16 2.15292 -0.00579 0.00000 -0.04863 -0.04768 2.10524 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.06121 -0.00115 0.00000 -0.01822 -0.01849 -2.07970 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.15292 0.00579 0.00000 0.04863 0.04768 -2.10524 D21 2.06905 0.00464 0.00000 0.03041 0.02919 2.09825 D22 -2.06905 -0.00464 0.00000 -0.03041 -0.02919 -2.09825 D23 2.06121 0.00115 0.00000 0.01822 0.01849 2.07970 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.01278 0.01249 0.00000 0.11836 0.11831 0.10553 D26 3.05951 0.00059 0.00000 0.06601 0.06643 3.12593 D27 2.56592 0.02495 0.00000 0.17734 0.17650 2.74242 D28 -0.64498 0.01306 0.00000 0.12499 0.12462 -0.52036 D29 -1.73999 0.02639 0.00000 0.09176 0.09061 -1.64938 D30 1.33229 0.01450 0.00000 0.03942 0.03872 1.37102 D31 1.73999 -0.02639 0.00000 -0.09176 -0.09061 1.64938 D32 -1.33229 -0.01450 0.00000 -0.03942 -0.03872 -1.37102 D33 -2.56592 -0.02495 0.00000 -0.17734 -0.17650 -2.74242 D34 0.64498 -0.01306 0.00000 -0.12499 -0.12462 0.52036 D35 0.01278 -0.01249 0.00000 -0.11836 -0.11831 -0.10553 D36 -3.05951 -0.00059 0.00000 -0.06601 -0.06643 -3.12593 D37 -1.77502 0.02308 0.00000 0.09332 0.09265 -1.68237 D38 2.60850 0.01699 0.00000 0.17619 0.17622 2.78472 D39 0.13793 0.00957 0.00000 0.03775 0.03694 0.17487 D40 1.29698 0.01125 0.00000 0.04104 0.04107 1.33805 D41 -0.60269 0.00516 0.00000 0.12391 0.12465 -0.47804 D42 -3.07326 -0.00226 0.00000 -0.01453 -0.01463 -3.08789 Item Value Threshold Converged? Maximum Force 0.036315 0.000450 NO RMS Force 0.012527 0.000300 NO Maximum Displacement 0.237658 0.001800 NO RMS Displacement 0.073462 0.001200 NO Predicted change in Energy=-3.057828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739465 2.775880 -0.071868 2 1 0 0.221433 2.992816 -0.995875 3 1 0 1.219861 3.622348 0.394605 4 6 0 1.033557 0.427228 -0.706133 5 1 0 0.465062 0.573180 -1.615103 6 1 0 1.729607 -0.398364 -0.744024 7 6 0 -0.839652 -0.169642 0.983143 8 1 0 -0.631549 -1.150712 1.385287 9 1 0 -1.719124 -0.122779 0.354615 10 6 0 -0.435298 0.945492 1.655479 11 6 0 -1.010790 2.218187 1.506528 12 1 0 0.457454 0.867666 2.263978 13 1 0 -0.874497 2.955011 2.283316 14 1 0 -1.930298 2.307199 0.944574 15 6 0 1.277730 1.491323 0.110655 16 1 0 1.837071 1.307261 1.019826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081300 0.000000 3 H 1.079299 1.823898 0.000000 4 C 2.450499 2.706610 3.384541 0.000000 5 H 2.703472 2.509470 3.729085 1.081996 0.000000 6 H 3.392345 3.719963 4.209803 1.080520 1.817073 7 C 3.504676 3.878603 4.355130 2.592069 3.000825 8 H 4.406938 4.854517 5.214525 3.104273 3.629973 9 H 3.824757 3.911076 4.760799 3.000825 3.022386 10 C 2.777430 3.413578 3.390415 2.829018 3.412620 11 C 2.421930 2.894900 2.860743 3.504676 3.824757 12 H 3.029353 3.898539 3.415273 3.057358 3.890250 13 H 2.860743 3.457685 2.898086 4.355130 4.760799 14 H 2.894900 2.977475 3.457685 3.878603 3.911076 15 C 1.404682 2.143515 2.150638 1.363473 2.116992 16 H 2.133864 3.084548 2.476181 2.097386 3.060088 6 7 8 9 10 6 H 0.000000 7 C 3.104273 0.000000 8 H 3.267269 1.080520 0.000000 9 H 3.629973 1.081996 1.817073 0.000000 10 C 3.500054 1.363473 2.122637 2.116992 0.000000 11 C 4.406938 2.450499 3.392345 2.703472 1.404682 12 H 3.502753 2.097386 2.455987 3.060088 1.083205 13 H 5.214525 3.384541 4.209803 3.729085 2.150638 14 H 4.854517 2.706610 3.719963 2.509470 2.143515 15 C 2.122637 2.829018 3.500054 3.412620 2.370417 16 H 2.455987 3.057358 3.502753 3.890250 2.387173 11 12 13 14 15 11 C 0.000000 12 H 2.133864 0.000000 13 H 1.079299 2.476181 0.000000 14 H 1.081300 3.084548 1.823898 0.000000 15 C 2.777430 2.387173 3.390415 3.413578 0.000000 16 H 3.029353 1.909058 3.415273 3.898539 1.083205 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754365 0.993511 1.210965 2 1 0 1.694676 0.537588 1.488738 3 1 0 0.664853 2.042412 1.449043 4 6 0 -0.398907 -1.166969 1.296034 5 1 0 0.527109 -1.683610 1.511193 6 1 0 -1.285834 -1.683603 1.633635 7 6 0 -0.398907 -1.166969 -1.296034 8 1 0 -1.285834 -1.683603 -1.633635 9 1 0 0.527109 -1.683610 -1.511193 10 6 0 -0.398907 0.191993 -1.185209 11 6 0 0.754365 0.993511 -1.210965 12 1 0 -1.340106 0.676003 -0.954529 13 1 0 0.664853 2.042412 -1.449043 14 1 0 1.694676 0.537588 -1.488738 15 6 0 -0.398907 0.191993 1.185209 16 1 0 -1.340106 0.676003 0.954529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4300175 3.4225848 2.2371886 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 224.2491558760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.542656695 A.U. after 13 cycles Convg = 0.2213D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.013707569 -0.016937218 0.016326537 2 1 -0.000460479 -0.001835003 0.006145484 3 1 -0.007393037 -0.004645102 0.004621945 4 6 0.014001805 0.018499546 -0.006197641 5 1 -0.000761575 -0.001266951 0.006120637 6 1 -0.013562047 -0.005212275 0.012239934 7 6 -0.012617858 0.010017581 0.017808207 8 1 0.013867566 0.003527769 -0.012496335 9 1 0.006220834 0.000957892 -0.000176161 10 6 -0.042736977 -0.012666432 0.026314435 11 6 0.021625624 -0.005678815 -0.015537249 12 1 -0.015814013 -0.001565646 0.006964665 13 1 0.006228569 -0.000304777 -0.007662140 14 1 0.006419895 0.000357327 -0.000059299 15 6 0.030904128 0.010798226 -0.040095766 16 1 0.007785136 0.005953877 -0.014317256 ------------------------------------------------------------------- Cartesian Forces: Max 0.042736977 RMS 0.014197855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024583658 RMS 0.009339555 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 LST/QST climbing along tangent vector Eigenvalues --- -0.09322 0.00640 0.01452 0.01572 0.01796 Eigenvalues --- 0.01879 0.03311 0.04477 0.04496 0.05474 Eigenvalues --- 0.05545 0.05881 0.06151 0.06883 0.07195 Eigenvalues --- 0.07602 0.07759 0.07896 0.08172 0.08239 Eigenvalues --- 0.08622 0.10201 0.12402 0.15716 0.15875 Eigenvalues --- 0.16513 0.17599 0.31311 0.34325 0.34340 Eigenvalues --- 0.34341 0.34341 0.34527 0.34536 0.34536 Eigenvalues --- 0.34536 0.34598 0.37116 0.38625 0.39342 Eigenvalues --- 0.40556 0.497521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R3 D41 D13 D38 1 0.58302 -0.53923 -0.22981 0.22981 -0.15691 D12 A22 A6 D31 D29 1 0.15691 0.14541 0.14541 -0.12845 0.12845 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00215 -0.00215 0.02914 -0.09322 2 R2 -0.00230 -0.00230 0.00000 0.00640 3 R3 -0.53923 -0.53923 -0.01791 0.01452 4 R4 0.04352 0.04352 0.00912 0.01572 5 R5 -0.00761 -0.00761 0.00000 0.01796 6 R6 -0.00898 -0.00898 0.00000 0.01879 7 R7 0.58302 0.58302 0.00000 0.03311 8 R8 -0.07278 -0.07278 0.00973 0.04477 9 R9 -0.00898 -0.00898 0.00000 0.04496 10 R10 -0.00761 -0.00761 0.00000 0.05474 11 R11 -0.07278 -0.07278 -0.00145 0.05545 12 R12 0.04352 0.04352 0.00000 0.05881 13 R13 -0.00365 -0.00365 0.00005 0.06151 14 R14 -0.00230 -0.00230 0.00073 0.06883 15 R15 -0.00215 -0.00215 0.00000 0.07195 16 R16 -0.00365 -0.00365 0.00000 0.07602 17 A1 -0.04894 -0.04894 0.00273 0.07759 18 A2 0.02455 0.02455 0.00048 0.07896 19 A3 -0.03282 -0.03282 0.00000 0.08172 20 A4 0.08138 0.08138 -0.00139 0.08239 21 A5 -0.04736 -0.04736 0.00249 0.08622 22 A6 0.14541 0.14541 0.00000 0.10201 23 A7 0.00475 0.00475 0.00000 0.12402 24 A8 -0.04959 -0.04959 0.00737 0.15716 25 A9 0.00714 0.00714 0.00000 0.15875 26 A10 0.05503 0.05503 0.01040 0.16513 27 A11 0.01987 0.01987 0.00000 0.17599 28 A12 -0.07084 -0.07084 0.00715 0.31311 29 A13 0.05503 0.05503 -0.00485 0.34325 30 A14 -0.04959 -0.04959 -0.00094 0.34340 31 A15 -0.07084 -0.07084 0.00000 0.34341 32 A16 0.00475 0.00475 0.00000 0.34341 33 A17 0.01987 0.01987 -0.00403 0.34527 34 A18 0.00714 0.00714 -0.00126 0.34536 35 A19 -0.00139 -0.00139 0.00000 0.34536 36 A20 0.01064 0.01064 0.00000 0.34536 37 A21 -0.01662 -0.01662 0.00000 0.34598 38 A22 0.14541 0.14541 0.00773 0.37116 39 A23 0.08138 0.08138 0.00000 0.38625 40 A24 0.02455 0.02455 -0.00161 0.39342 41 A25 -0.04736 -0.04736 0.00000 0.40556 42 A26 -0.03282 -0.03282 -0.02952 0.49752 43 A27 -0.04894 -0.04894 0.000001000.00000 44 A28 -0.00139 -0.00139 0.000001000.00000 45 A29 -0.01662 -0.01662 0.000001000.00000 46 A30 0.01064 0.01064 0.000001000.00000 47 D1 0.01177 0.01177 0.000001000.00000 48 D2 0.00822 0.00822 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 0.00355 0.00355 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00822 -0.00822 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00355 -0.00355 0.000001000.00000 55 D9 -0.01177 -0.01177 0.000001000.00000 56 D10 -0.12017 -0.12017 0.000001000.00000 57 D11 -0.04728 -0.04728 0.000001000.00000 58 D12 0.15691 0.15691 0.000001000.00000 59 D13 0.22981 0.22981 0.000001000.00000 60 D14 -0.01492 -0.01492 0.000001000.00000 61 D15 0.05797 0.05797 0.000001000.00000 62 D16 0.00418 0.00418 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00693 0.00693 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.00418 -0.00418 0.000001000.00000 67 D21 0.00276 0.00276 0.000001000.00000 68 D22 -0.00276 -0.00276 0.000001000.00000 69 D23 -0.00693 -0.00693 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.03199 0.03199 0.000001000.00000 72 D26 -0.04265 -0.04265 0.000001000.00000 73 D27 0.10384 0.10384 0.000001000.00000 74 D28 0.02920 0.02920 0.000001000.00000 75 D29 0.12845 0.12845 0.000001000.00000 76 D30 0.05381 0.05381 0.000001000.00000 77 D31 -0.12845 -0.12845 0.000001000.00000 78 D32 -0.05381 -0.05381 0.000001000.00000 79 D33 -0.10384 -0.10384 0.000001000.00000 80 D34 -0.02920 -0.02920 0.000001000.00000 81 D35 -0.03199 -0.03199 0.000001000.00000 82 D36 0.04265 0.04265 0.000001000.00000 83 D37 0.01492 0.01492 0.000001000.00000 84 D38 -0.15691 -0.15691 0.000001000.00000 85 D39 0.12017 0.12017 0.000001000.00000 86 D40 -0.05797 -0.05797 0.000001000.00000 87 D41 -0.22981 -0.22981 0.000001000.00000 88 D42 0.04728 0.04728 0.000001000.00000 RFO step: Lambda0=8.358216302D-03 Lambda=-1.73324284D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.06019431 RMS(Int)= 0.00272218 Iteration 2 RMS(Cart)= 0.00311527 RMS(Int)= 0.00105513 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00105512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105512 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04336 -0.00540 0.00000 -0.00599 -0.00599 2.03737 R2 2.03958 -0.00494 0.00000 -0.00448 -0.00448 2.03510 R3 4.57679 -0.00133 0.00000 -0.01255 -0.01282 4.56396 R4 2.65446 -0.01665 0.00000 -0.00716 -0.00716 2.64731 R5 2.04468 -0.00491 0.00000 -0.00348 -0.00348 2.04120 R6 2.04189 -0.00518 0.00000 -0.00254 -0.00254 2.03935 R7 4.89830 0.02458 0.00000 -0.21444 -0.21417 4.68413 R8 2.57659 -0.01861 0.00000 0.00202 0.00201 2.57860 R9 2.04189 -0.00518 0.00000 -0.00254 -0.00254 2.03935 R10 2.04468 -0.00491 0.00000 -0.00348 -0.00348 2.04120 R11 2.57659 -0.01861 0.00000 0.00202 0.00201 2.57860 R12 2.65446 -0.01665 0.00000 -0.00716 -0.00716 2.64731 R13 2.04696 -0.00901 0.00000 -0.00443 -0.00443 2.04254 R14 2.03958 -0.00494 0.00000 -0.00448 -0.00448 2.03510 R15 2.04336 -0.00540 0.00000 -0.00599 -0.00599 2.03737 R16 2.04696 -0.00901 0.00000 -0.00443 -0.00443 2.04254 A1 2.01001 0.00348 0.00000 0.02948 0.02470 2.03471 A2 1.83060 -0.01523 0.00000 -0.05695 -0.05770 1.77290 A3 2.06927 -0.00150 0.00000 0.00817 0.00697 2.07624 A4 1.79321 -0.00047 0.00000 -0.07443 -0.07481 1.71840 A5 2.08344 -0.00112 0.00000 0.02213 0.02088 2.10432 A6 1.55246 0.01368 0.00000 0.01500 0.01620 1.56866 A7 1.99552 0.00441 0.00000 0.00710 0.00511 2.00063 A8 1.77098 -0.01510 0.00000 -0.01660 -0.01717 1.75381 A9 2.08526 -0.00086 0.00000 0.00417 0.00404 2.08930 A10 1.88856 -0.00257 0.00000 -0.07977 -0.08091 1.80765 A11 2.09665 0.00059 0.00000 0.00935 0.01046 2.10711 A12 1.48942 0.00863 0.00000 0.05493 0.05588 1.54530 A13 1.88856 -0.00257 0.00000 -0.07977 -0.08091 1.80765 A14 1.77098 -0.01510 0.00000 -0.01660 -0.01717 1.75381 A15 1.48942 0.00863 0.00000 0.05493 0.05588 1.54530 A16 1.99552 0.00441 0.00000 0.00710 0.00511 2.00063 A17 2.09665 0.00059 0.00000 0.00935 0.01046 2.10711 A18 2.08526 -0.00086 0.00000 0.00417 0.00404 2.08930 A19 2.17393 0.00599 0.00000 -0.02456 -0.02497 2.14897 A20 2.05179 -0.00219 0.00000 0.00920 0.00879 2.06058 A21 2.05141 -0.00486 0.00000 0.01024 0.00993 2.06134 A22 1.55246 0.01368 0.00000 0.01500 0.01620 1.56866 A23 1.79321 -0.00047 0.00000 -0.07443 -0.07481 1.71840 A24 1.83060 -0.01523 0.00000 -0.05695 -0.05770 1.77290 A25 2.08344 -0.00112 0.00000 0.02213 0.02088 2.10432 A26 2.06927 -0.00150 0.00000 0.00817 0.00697 2.07624 A27 2.01001 0.00348 0.00000 0.02948 0.02470 2.03471 A28 2.17393 0.00599 0.00000 -0.02456 -0.02497 2.14897 A29 2.05141 -0.00486 0.00000 0.01024 0.00993 2.06134 A30 2.05179 -0.00219 0.00000 0.00920 0.00879 2.06058 D1 2.08277 0.00051 0.00000 0.00563 0.00451 2.08728 D2 -2.10739 0.00273 0.00000 0.02409 0.02194 -2.08545 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.09302 -0.00222 0.00000 -0.01846 -0.01744 -2.11046 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.10739 -0.00273 0.00000 -0.02409 -0.02194 2.08545 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09302 0.00222 0.00000 0.01846 0.01744 2.11046 D9 -2.08277 -0.00051 0.00000 -0.00563 -0.00451 -2.08728 D10 -0.17487 -0.00946 0.00000 -0.02392 -0.02355 -0.19842 D11 3.08789 0.00129 0.00000 0.02641 0.02663 3.11452 D12 -2.78472 -0.01225 0.00000 -0.15423 -0.15466 -2.93938 D13 0.47804 -0.00150 0.00000 -0.10390 -0.10448 0.37356 D14 1.68237 -0.01945 0.00000 -0.07968 -0.07973 1.60264 D15 -1.33805 -0.00870 0.00000 -0.02934 -0.02956 -1.36761 D16 2.10524 -0.00368 0.00000 -0.03461 -0.03305 2.07219 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.07970 -0.00043 0.00000 -0.01419 -0.01405 -2.09375 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.10524 0.00368 0.00000 0.03461 0.03305 -2.07219 D21 2.09825 0.00324 0.00000 0.02042 0.01900 2.11725 D22 -2.09825 -0.00324 0.00000 -0.02042 -0.01900 -2.11725 D23 2.07970 0.00043 0.00000 0.01419 0.01405 2.09375 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.10553 0.00938 0.00000 0.07174 0.07158 0.17712 D26 3.12593 -0.00154 0.00000 0.02146 0.02150 -3.13575 D27 2.74242 0.01980 0.00000 0.11950 0.11913 2.86155 D28 -0.52036 0.00888 0.00000 0.06922 0.06904 -0.45132 D29 -1.64938 0.02192 0.00000 0.05997 0.05939 -1.58999 D30 1.37102 0.01100 0.00000 0.00969 0.00931 1.38033 D31 1.64938 -0.02192 0.00000 -0.05997 -0.05939 1.58999 D32 -1.37102 -0.01100 0.00000 -0.00969 -0.00931 -1.38033 D33 -2.74242 -0.01980 0.00000 -0.11950 -0.11913 -2.86155 D34 0.52036 -0.00888 0.00000 -0.06922 -0.06904 0.45132 D35 -0.10553 -0.00938 0.00000 -0.07174 -0.07158 -0.17712 D36 -3.12593 0.00154 0.00000 -0.02146 -0.02150 3.13575 D37 -1.68237 0.01945 0.00000 0.07968 0.07973 -1.60264 D38 2.78472 0.01225 0.00000 0.15423 0.15466 2.93938 D39 0.17487 0.00946 0.00000 0.02392 0.02355 0.19842 D40 1.33805 0.00870 0.00000 0.02934 0.02956 1.36761 D41 -0.47804 0.00150 0.00000 0.10390 0.10448 -0.37356 D42 -3.08789 -0.00129 0.00000 -0.02641 -0.02663 -3.11452 Item Value Threshold Converged? Maximum Force 0.024584 0.000450 NO RMS Force 0.009340 0.000300 NO Maximum Displacement 0.215446 0.001800 NO RMS Displacement 0.061789 0.001200 NO Predicted change in Energy=-1.724492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741132 2.767151 -0.067896 2 1 0 0.171712 2.962901 -0.962215 3 1 0 1.147123 3.624357 0.442145 4 6 0 0.990411 0.423812 -0.668235 5 1 0 0.407106 0.567498 -1.565922 6 1 0 1.615692 -0.455740 -0.674194 7 6 0 -0.800896 -0.146962 0.947182 8 1 0 -0.541608 -1.143132 1.271278 9 1 0 -1.668328 -0.093808 0.305723 10 6 0 -0.436281 0.942713 1.683134 11 6 0 -1.004219 2.211020 1.506077 12 1 0 0.432811 0.858389 2.320185 13 1 0 -0.827148 2.995285 2.222560 14 1 0 -1.886423 2.307107 0.893829 15 6 0 1.304747 1.497466 0.113060 16 1 0 1.894200 1.324039 1.002292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078130 0.000000 3 H 1.076928 1.833351 0.000000 4 C 2.431827 2.683965 3.391311 0.000000 5 H 2.682187 2.481497 3.731534 1.080154 0.000000 6 H 3.394036 3.722250 4.255933 1.079177 1.817382 7 C 3.449680 3.776640 4.274657 2.478736 2.878439 8 H 4.327716 4.728301 5.125254 2.926449 3.446160 9 H 3.759013 3.786408 4.665847 2.878439 2.871899 10 C 2.789441 3.383590 3.352377 2.798864 3.377640 11 C 2.415144 2.835595 2.785272 3.449680 3.759013 12 H 3.072681 3.907851 3.418751 3.070900 3.897064 13 H 2.785272 3.337898 2.731914 4.274657 4.665847 14 H 2.835595 2.847961 3.337898 3.776640 3.786408 15 C 1.400894 2.141841 2.157964 1.364538 2.118863 16 H 2.134816 3.084173 2.482610 2.101881 3.062601 6 7 8 9 10 6 H 0.000000 7 C 2.926449 0.000000 8 H 2.985182 1.079177 0.000000 9 H 3.446160 1.080154 1.817382 0.000000 10 C 3.423924 1.364538 2.128725 2.118863 0.000000 11 C 4.327716 2.431827 3.394036 2.682187 1.400894 12 H 3.477420 2.101881 2.460851 3.062601 1.080863 13 H 5.125254 3.391311 4.255933 3.731534 2.157964 14 H 4.728301 2.683965 3.722250 2.481497 2.141841 15 C 2.128725 2.798864 3.423924 3.377640 2.409162 16 H 2.460851 3.070900 3.477420 3.897064 2.457661 11 12 13 14 15 11 C 0.000000 12 H 2.134816 0.000000 13 H 1.076928 2.482610 0.000000 14 H 1.078130 3.084173 1.833351 0.000000 15 C 2.789441 2.457661 3.352377 3.383590 0.000000 16 H 3.072681 2.022210 3.418751 3.907851 1.080863 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765647 0.973592 1.207572 2 1 0 1.704486 0.489741 1.423981 3 1 0 0.724344 2.038008 1.365957 4 6 0 -0.407337 -1.156404 1.239368 5 1 0 0.512824 -1.686868 1.435950 6 1 0 -1.303616 -1.701552 1.492591 7 6 0 -0.407337 -1.156404 -1.239368 8 1 0 -1.303616 -1.701552 -1.492591 9 1 0 0.512824 -1.686868 -1.435950 10 6 0 -0.407337 0.207690 -1.204581 11 6 0 0.765647 0.973592 -1.207572 12 1 0 -1.343878 0.711400 -1.011105 13 1 0 0.724344 2.038008 -1.365957 14 1 0 1.704486 0.489741 -1.423981 15 6 0 -0.407337 0.207690 1.204581 16 1 0 -1.343878 0.711400 1.011105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4384652 3.5169239 2.2904254 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 225.4799234602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.558973560 A.U. after 12 cycles Convg = 0.8136D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005901456 -0.022545172 0.017936653 2 1 0.000758797 -0.000210148 0.003797125 3 1 -0.004029971 -0.003806296 0.001353905 4 6 0.006165829 0.003927521 -0.002148306 5 1 -0.000613765 -0.000631588 0.005165919 6 1 -0.009587926 -0.001301133 0.008904741 7 6 -0.003605110 0.000814155 0.006663214 8 1 0.009247465 0.004700488 -0.008081181 9 1 0.005103509 0.001190137 0.000010031 10 6 -0.044276667 0.003413394 0.022850225 11 6 0.024661282 -0.012806804 -0.009625095 12 1 -0.012053557 -0.001004070 0.004850368 13 1 0.002721435 -0.001655059 -0.004734573 14 1 0.003612841 0.000699251 0.001223323 15 6 0.022357952 0.024645538 -0.037241465 16 1 0.005439342 0.004569786 -0.010924883 ------------------------------------------------------------------- Cartesian Forces: Max 0.044276667 RMS 0.012640710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023374127 RMS 0.008097279 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 --- -0.15172 0.00630 0.01386 0.01789 0.01912 Eigenvalues --- 0.02365 0.03420 0.04477 0.05142 0.05632 Eigenvalues --- 0.05662 0.05919 0.06462 0.07024 0.07434 Eigenvalues --- 0.07709 0.07895 0.08040 0.08081 0.08241 Eigenvalues --- 0.08468 0.09892 0.12707 0.15742 0.15810 Eigenvalues --- 0.16839 0.17630 0.31740 0.34323 0.34341 Eigenvalues --- 0.34341 0.34344 0.34526 0.34536 0.34536 Eigenvalues --- 0.34536 0.34598 0.38585 0.38718 0.40489 Eigenvalues --- 0.41326 0.510271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R8 1 0.64556 -0.50252 -0.18254 -0.18254 0.15820 R11 D27 D33 D28 D34 1 0.15820 -0.14111 0.14111 -0.13138 0.13138 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00432 0.00212 -0.00655 -0.15172 2 R2 -0.00410 -0.00100 0.00000 0.00630 3 R3 -0.56586 0.64556 -0.02913 0.01386 4 R4 0.04290 -0.18254 0.00000 0.01789 5 R5 -0.00926 0.00072 0.00000 0.01912 6 R6 -0.01059 0.00224 0.00741 0.02365 7 R7 0.55803 -0.50252 0.00000 0.03420 8 R8 -0.07770 0.15820 0.00000 0.04477 9 R9 -0.01059 0.00224 0.01012 0.05142 10 R10 -0.00926 0.00072 0.00000 0.05632 11 R11 -0.07770 0.15820 -0.00441 0.05662 12 R12 0.04290 -0.18254 0.00000 0.05919 13 R13 -0.00530 -0.00621 0.00026 0.06462 14 R14 -0.00410 -0.00100 -0.00044 0.07024 15 R15 -0.00432 0.00212 0.00000 0.07434 16 R16 -0.00530 -0.00621 0.00000 0.07709 17 A1 -0.02707 0.00682 0.00315 0.07895 18 A2 -0.01237 -0.01515 0.00000 0.08040 19 A3 -0.02089 0.02536 -0.00016 0.08081 20 A4 0.05792 0.01260 0.00340 0.08241 21 A5 -0.03110 0.01628 -0.00229 0.08468 22 A6 0.15536 -0.12016 0.00000 0.09892 23 A7 -0.00612 -0.00012 0.00000 0.12707 24 A8 -0.00442 0.02473 0.00000 0.15742 25 A9 0.00642 -0.02667 0.00706 0.15810 26 A10 0.02545 0.00433 -0.02075 0.16839 27 A11 0.01737 -0.03183 0.00000 0.17630 28 A12 -0.05925 0.10100 0.01264 0.31740 29 A13 0.02545 0.00433 -0.00692 0.34323 30 A14 -0.00442 0.02473 0.00000 0.34341 31 A15 -0.05925 0.10100 0.00000 0.34341 32 A16 -0.00612 -0.00012 -0.00149 0.34344 33 A17 0.01737 -0.03183 -0.00596 0.34526 34 A18 0.00642 -0.02667 -0.00138 0.34536 35 A19 -0.00997 0.03202 0.00000 0.34536 36 A20 0.01011 -0.00552 0.00000 0.34536 37 A21 -0.00713 -0.02472 0.00000 0.34598 38 A22 0.15536 -0.12016 0.00000 0.38585 39 A23 0.05792 0.01260 -0.00847 0.38718 40 A24 -0.01237 -0.01515 0.00000 0.40489 41 A25 -0.03110 0.01628 -0.02301 0.41326 42 A26 -0.02089 0.02536 -0.05784 0.51027 43 A27 -0.02707 0.00682 0.000001000.00000 44 A28 -0.00997 0.03202 0.000001000.00000 45 A29 -0.00713 -0.02472 0.000001000.00000 46 A30 0.01011 -0.00552 0.000001000.00000 47 D1 0.01356 -0.00385 0.000001000.00000 48 D2 0.01375 -0.00691 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.00019 0.00307 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01375 0.00691 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00019 -0.00307 0.000001000.00000 55 D9 -0.01356 0.00385 0.000001000.00000 56 D10 -0.10226 0.04099 0.000001000.00000 57 D11 -0.05496 0.02948 0.000001000.00000 58 D12 0.12656 -0.09711 0.000001000.00000 59 D13 0.17386 -0.10861 0.000001000.00000 60 D14 -0.03092 -0.04144 0.000001000.00000 61 D15 0.01638 -0.05294 0.000001000.00000 62 D16 0.00044 0.01068 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00558 0.00520 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 -0.00044 -0.01068 0.000001000.00000 67 D21 0.00514 -0.00548 0.000001000.00000 68 D22 -0.00514 0.00548 0.000001000.00000 69 D23 -0.00558 -0.00520 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.10858 0.00567 0.000001000.00000 72 D26 0.05971 0.01540 0.000001000.00000 73 D27 0.15124 -0.14111 0.000001000.00000 74 D28 0.10237 -0.13138 0.000001000.00000 75 D29 0.14729 -0.07880 0.000001000.00000 76 D30 0.09842 -0.06907 0.000001000.00000 77 D31 -0.14729 0.07880 0.000001000.00000 78 D32 -0.09842 0.06907 0.000001000.00000 79 D33 -0.15124 0.14111 0.000001000.00000 80 D34 -0.10237 0.13138 0.000001000.00000 81 D35 -0.10858 -0.00567 0.000001000.00000 82 D36 -0.05971 -0.01540 0.000001000.00000 83 D37 0.03092 0.04144 0.000001000.00000 84 D38 -0.12656 0.09711 0.000001000.00000 85 D39 0.10226 -0.04099 0.000001000.00000 86 D40 -0.01638 0.05294 0.000001000.00000 87 D41 -0.17386 0.10861 0.000001000.00000 88 D42 0.05496 -0.02948 0.000001000.00000 RFO step: Lambda0=2.824514710D-04 Lambda=-3.18668697D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.06858695 RMS(Int)= 0.00304216 Iteration 2 RMS(Cart)= 0.00366595 RMS(Int)= 0.00113733 Iteration 3 RMS(Cart)= 0.00001486 RMS(Int)= 0.00113726 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00113726 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03737 -0.00359 0.00000 -0.00768 -0.00768 2.02969 R2 2.03510 -0.00391 0.00000 -0.00907 -0.00907 2.02603 R3 4.56396 0.00394 0.00000 -0.06812 -0.06807 4.49589 R4 2.64731 -0.02337 0.00000 -0.03489 -0.03489 2.61242 R5 2.04120 -0.00405 0.00000 -0.00835 -0.00835 2.03284 R6 2.03935 -0.00454 0.00000 -0.00962 -0.00962 2.02973 R7 4.68413 0.01624 0.00000 -0.18470 -0.18475 4.49938 R8 2.57860 -0.00788 0.00000 0.00177 0.00177 2.58037 R9 2.03935 -0.00454 0.00000 -0.00962 -0.00962 2.02973 R10 2.04120 -0.00405 0.00000 -0.00835 -0.00835 2.03284 R11 2.57860 -0.00788 0.00000 0.00177 0.00177 2.58037 R12 2.64731 -0.02337 0.00000 -0.03489 -0.03489 2.61242 R13 2.04254 -0.00675 0.00000 -0.00231 -0.00231 2.04023 R14 2.03510 -0.00391 0.00000 -0.00907 -0.00907 2.02603 R15 2.03737 -0.00359 0.00000 -0.00768 -0.00768 2.02969 R16 2.04254 -0.00675 0.00000 -0.00231 -0.00231 2.04023 A1 2.03471 0.00143 0.00000 0.01345 0.01077 2.04548 A2 1.77290 -0.01299 0.00000 -0.06718 -0.06815 1.70474 A3 2.07624 -0.00056 0.00000 0.00423 0.00473 2.08097 A4 1.71840 0.00197 0.00000 -0.04287 -0.04421 1.67420 A5 2.10432 -0.00112 0.00000 0.00516 0.00534 2.10966 A6 1.56866 0.01129 0.00000 0.05038 0.05272 1.62138 A7 2.00063 0.00327 0.00000 0.01281 0.00995 2.01058 A8 1.75381 -0.01377 0.00000 -0.04562 -0.04629 1.70752 A9 2.08930 -0.00080 0.00000 -0.00077 -0.00011 2.08919 A10 1.80765 -0.00106 0.00000 -0.07139 -0.07298 1.73467 A11 2.10711 -0.00024 0.00000 0.00560 0.00692 2.11403 A12 1.54530 0.00915 0.00000 0.07440 0.07603 1.62133 A13 1.80765 -0.00106 0.00000 -0.07139 -0.07298 1.73467 A14 1.75381 -0.01377 0.00000 -0.04562 -0.04629 1.70752 A15 1.54530 0.00915 0.00000 0.07440 0.07603 1.62133 A16 2.00063 0.00327 0.00000 0.01281 0.00995 2.01058 A17 2.10711 -0.00024 0.00000 0.00560 0.00692 2.11403 A18 2.08930 -0.00080 0.00000 -0.00077 -0.00011 2.08919 A19 2.14897 0.00598 0.00000 -0.03123 -0.03248 2.11649 A20 2.06058 -0.00230 0.00000 0.01272 0.01106 2.07164 A21 2.06134 -0.00504 0.00000 0.00407 0.00262 2.06395 A22 1.56866 0.01129 0.00000 0.05038 0.05272 1.62138 A23 1.71840 0.00197 0.00000 -0.04287 -0.04421 1.67420 A24 1.77290 -0.01299 0.00000 -0.06718 -0.06815 1.70474 A25 2.10432 -0.00112 0.00000 0.00516 0.00534 2.10966 A26 2.07624 -0.00056 0.00000 0.00423 0.00473 2.08097 A27 2.03471 0.00143 0.00000 0.01345 0.01077 2.04548 A28 2.14897 0.00598 0.00000 -0.03123 -0.03248 2.11649 A29 2.06134 -0.00504 0.00000 0.00407 0.00262 2.06395 A30 2.06058 -0.00230 0.00000 0.01272 0.01106 2.07164 D1 2.08728 0.00059 0.00000 0.00850 0.00735 2.09462 D2 -2.08545 0.00157 0.00000 0.01870 0.01668 -2.06877 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.11046 -0.00098 0.00000 -0.01020 -0.00933 -2.11979 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.08545 -0.00157 0.00000 -0.01870 -0.01668 2.06877 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.11046 0.00098 0.00000 0.01020 0.00933 2.11979 D9 -2.08728 -0.00059 0.00000 -0.00850 -0.00735 -2.09462 D10 -0.19842 -0.00958 0.00000 -0.07435 -0.07419 -0.27261 D11 3.11452 0.00015 0.00000 0.02393 0.02330 3.13782 D12 -2.93938 -0.00921 0.00000 -0.14174 -0.14099 -3.08037 D13 0.37356 0.00051 0.00000 -0.04346 -0.04350 0.33006 D14 1.60264 -0.01817 0.00000 -0.12246 -0.12188 1.48076 D15 -1.36761 -0.00844 0.00000 -0.02418 -0.02439 -1.39200 D16 2.07219 -0.00201 0.00000 -0.02780 -0.02526 2.04692 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09375 0.00006 0.00000 -0.01049 -0.00962 -2.10337 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.07219 0.00201 0.00000 0.02780 0.02526 -2.04692 D21 2.11725 0.00207 0.00000 0.01732 0.01564 2.13289 D22 -2.11725 -0.00207 0.00000 -0.01732 -0.01564 -2.13289 D23 2.09375 -0.00006 0.00000 0.01049 0.00962 2.10337 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.17712 0.00855 0.00000 0.10013 0.10000 0.27712 D26 -3.13575 -0.00143 0.00000 0.00109 0.00129 -3.13447 D27 2.86155 0.01495 0.00000 0.14755 0.14689 3.00844 D28 -0.45132 0.00497 0.00000 0.04851 0.04818 -0.40314 D29 -1.58999 0.01924 0.00000 0.10997 0.10926 -1.48073 D30 1.38033 0.00926 0.00000 0.01093 0.01054 1.39087 D31 1.58999 -0.01924 0.00000 -0.10997 -0.10926 1.48073 D32 -1.38033 -0.00926 0.00000 -0.01093 -0.01054 -1.39087 D33 -2.86155 -0.01495 0.00000 -0.14755 -0.14689 -3.00844 D34 0.45132 -0.00497 0.00000 -0.04851 -0.04818 0.40314 D35 -0.17712 -0.00855 0.00000 -0.10013 -0.10000 -0.27712 D36 3.13575 0.00143 0.00000 -0.00109 -0.00129 3.13447 D37 -1.60264 0.01817 0.00000 0.12246 0.12188 -1.48076 D38 2.93938 0.00921 0.00000 0.14174 0.14099 3.08037 D39 0.19842 0.00958 0.00000 0.07435 0.07419 0.27261 D40 1.36761 0.00844 0.00000 0.02418 0.02439 1.39200 D41 -0.37356 -0.00051 0.00000 0.04346 0.04350 -0.33006 D42 -3.11452 -0.00015 0.00000 -0.02393 -0.02330 -3.13782 Item Value Threshold Converged? Maximum Force 0.023374 0.000450 NO RMS Force 0.008097 0.000300 NO Maximum Displacement 0.201410 0.001800 NO RMS Displacement 0.069218 0.001200 NO Predicted change in Energy=-1.915276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734751 2.742983 -0.055875 2 1 0 0.107511 2.915679 -0.910489 3 1 0 1.090328 3.605021 0.473200 4 6 0 0.952888 0.429019 -0.632996 5 1 0 0.330579 0.565685 -1.499747 6 1 0 1.509110 -0.489533 -0.609641 7 6 0 -0.767766 -0.119243 0.918706 8 1 0 -0.464813 -1.118495 1.170461 9 1 0 -1.601986 -0.050099 0.243057 10 6 0 -0.466263 0.935654 1.731604 11 6 0 -0.984568 2.195147 1.494622 12 1 0 0.370338 0.846226 2.408161 13 1 0 -0.788933 3.006222 2.167934 14 1 0 -1.819126 2.301785 0.826970 15 6 0 1.354087 1.515682 0.089996 16 1 0 1.983896 1.360363 0.953040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074066 0.000000 3 H 1.072131 1.831861 0.000000 4 C 2.394803 2.641050 3.365939 0.000000 5 H 2.643624 2.432994 3.702337 1.075735 0.000000 6 H 3.369785 3.694653 4.255972 1.074089 1.815134 7 C 3.376345 3.650043 4.185824 2.380971 2.743065 8 H 4.225383 4.575201 5.021577 2.767152 3.255629 9 H 3.653903 3.612324 4.545483 2.743065 2.674203 10 C 2.811397 3.351174 3.336476 2.803925 3.348651 11 C 2.379122 2.737948 2.708549 3.376345 3.653903 12 H 3.130808 3.919841 3.445781 3.124430 3.918167 13 H 2.708549 3.207569 2.600443 4.185824 4.545483 14 H 2.737948 2.666001 3.207569 3.650043 3.612324 15 C 1.382434 2.124833 2.140503 1.365472 2.115974 16 H 2.118941 3.067991 2.463169 2.108527 3.062864 6 7 8 9 10 6 H 0.000000 7 C 2.767152 0.000000 8 H 2.731433 1.074089 0.000000 9 H 3.255629 1.075735 1.815134 0.000000 10 C 3.378562 1.365472 2.129416 2.115974 0.000000 11 C 4.225383 2.394803 3.369785 2.643624 1.382434 12 H 3.491158 2.108527 2.467693 3.062864 1.079643 13 H 5.021577 3.365939 4.255972 3.702337 2.140503 14 H 4.575201 2.641050 3.694653 2.432994 2.124833 15 C 2.129416 2.803925 3.378562 3.348651 2.518924 16 H 2.467693 3.124430 3.491158 3.918167 2.605728 11 12 13 14 15 11 C 0.000000 12 H 2.118941 0.000000 13 H 1.072131 2.463169 0.000000 14 H 1.074066 3.067991 1.831861 0.000000 15 C 2.811397 2.605728 3.336476 3.351174 0.000000 16 H 3.130808 2.232776 3.445781 3.919841 1.079643 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766474 0.946066 1.189561 2 1 0 1.702282 0.438811 1.333001 3 1 0 0.765137 2.012469 1.300222 4 6 0 -0.410397 -1.139613 1.190485 5 1 0 0.507704 -1.680723 1.337102 6 1 0 -1.307051 -1.704390 1.365716 7 6 0 -0.410397 -1.139613 -1.190485 8 1 0 -1.307051 -1.704390 -1.365716 9 1 0 0.507704 -1.680723 -1.337102 10 6 0 -0.410397 0.224116 -1.259462 11 6 0 0.766474 0.946066 -1.189561 12 1 0 -1.342147 0.750424 -1.116388 13 1 0 0.765137 2.012469 -1.300222 14 1 0 1.702282 0.438811 -1.333001 15 6 0 -0.410397 0.224116 1.259462 16 1 0 -1.342147 0.750424 1.116388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5170019 3.5651575 2.3402758 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 227.0388465642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.578681582 A.U. after 12 cycles Convg = 0.5903D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002979966 -0.012305436 0.016295062 2 1 0.000208557 0.001550506 0.000936299 3 1 -0.001129696 0.000121729 -0.000042820 4 6 -0.002435883 -0.009448315 0.004204481 5 1 -0.000583777 -0.000138005 0.001820219 6 1 -0.003478342 -0.000878786 0.004300382 7 6 0.007213321 -0.006373737 -0.004497256 8 1 0.004497975 0.001662750 -0.002892731 9 1 0.001786449 0.000617233 -0.000317272 10 6 -0.028100448 0.007731415 0.011899959 11 6 0.019577045 -0.005117975 -0.004047050 12 1 -0.009201242 -0.001832268 0.003603419 13 1 -0.000030574 0.000471949 -0.001034019 14 1 0.000356625 0.001597686 0.000802770 15 6 0.009886463 0.019835387 -0.022356973 16 1 0.004413492 0.002505867 -0.008674468 ------------------------------------------------------------------- Cartesian Forces: Max 0.028100448 RMS 0.008342644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012919689 RMS 0.005073868 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 --- -0.15201 0.00607 0.01114 0.01720 0.01957 Eigenvalues --- 0.02688 0.03668 0.04632 0.05348 0.05736 Eigenvalues --- 0.05850 0.06064 0.06731 0.07102 0.07561 Eigenvalues --- 0.07758 0.07859 0.07888 0.07985 0.08467 Eigenvalues --- 0.08662 0.09426 0.13414 0.15367 0.15450 Eigenvalues --- 0.16935 0.17818 0.31502 0.34338 0.34341 Eigenvalues --- 0.34341 0.34345 0.34533 0.34536 0.34536 Eigenvalues --- 0.34544 0.34598 0.38598 0.38618 0.40428 Eigenvalues --- 0.41155 0.503681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R8 1 0.63917 -0.51696 -0.18279 -0.18279 0.16060 R11 D27 D33 D28 D34 1 0.16060 -0.13138 0.13138 -0.12907 0.12907 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00616 0.00214 0.00273 -0.15201 2 R2 -0.00629 -0.00087 0.00000 0.00607 3 R3 -0.57494 0.63917 -0.02396 0.01114 4 R4 0.03374 -0.18279 0.00000 0.01720 5 R5 -0.01122 0.00058 0.00000 0.01957 6 R6 -0.01283 0.00218 -0.00910 0.02688 7 R7 0.50383 -0.51696 0.00000 0.03668 8 R8 -0.07630 0.16060 0.00000 0.04632 9 R9 -0.01283 0.00218 0.00393 0.05348 10 R10 -0.01122 0.00058 0.00000 0.05736 11 R11 -0.07630 0.16060 -0.00693 0.05850 12 R12 0.03374 -0.18279 0.00000 0.06064 13 R13 -0.00579 -0.00665 0.00069 0.06731 14 R14 -0.00629 -0.00087 -0.00125 0.07102 15 R15 -0.00616 0.00214 0.00000 0.07561 16 R16 -0.00579 -0.00665 0.00000 0.07758 17 A1 -0.02075 0.00434 0.00000 0.07859 18 A2 -0.02863 -0.02054 0.00118 0.07888 19 A3 -0.01384 0.02171 -0.00121 0.07985 20 A4 0.04447 0.01291 -0.00188 0.08467 21 A5 -0.02665 0.01432 0.00051 0.08662 22 A6 0.16883 -0.11448 0.00000 0.09426 23 A7 -0.00493 0.00251 0.00000 0.13414 24 A8 -0.01588 0.02141 0.00000 0.15367 25 A9 0.00606 -0.02538 0.00274 0.15450 26 A10 0.00782 0.00307 -0.01033 0.16935 27 A11 0.01675 -0.02811 0.00000 0.17818 28 A12 -0.03621 0.10168 0.01460 0.31502 29 A13 0.00782 0.00307 -0.00081 0.34338 30 A14 -0.01588 0.02141 0.00000 0.34341 31 A15 -0.03621 0.10168 0.00000 0.34341 32 A16 -0.00493 0.00251 -0.00072 0.34345 33 A17 0.01675 -0.02811 -0.00080 0.34533 34 A18 0.00606 -0.02538 0.00000 0.34536 35 A19 -0.02388 0.02923 0.00000 0.34536 36 A20 0.01289 -0.00490 -0.00065 0.34544 37 A21 -0.00602 -0.02292 0.00000 0.34598 38 A22 0.16883 -0.11448 0.00000 0.38598 39 A23 0.04447 0.01291 -0.01852 0.38618 40 A24 -0.02863 -0.02054 0.00000 0.40428 41 A25 -0.02665 0.01432 -0.01367 0.41155 42 A26 -0.01384 0.02171 -0.02588 0.50368 43 A27 -0.02075 0.00434 0.000001000.00000 44 A28 -0.02388 0.02923 0.000001000.00000 45 A29 -0.00602 -0.02292 0.000001000.00000 46 A30 0.01289 -0.00490 0.000001000.00000 47 D1 0.01322 -0.00186 0.000001000.00000 48 D2 0.01746 -0.00323 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.00424 0.00138 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01746 0.00323 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00424 -0.00138 0.000001000.00000 55 D9 -0.01322 0.00186 0.000001000.00000 56 D10 -0.12104 0.03439 0.000001000.00000 57 D11 -0.05108 0.02945 0.000001000.00000 58 D12 0.09318 -0.10514 0.000001000.00000 59 D13 0.16314 -0.11009 0.000001000.00000 60 D14 -0.05864 -0.05221 0.000001000.00000 61 D15 0.01132 -0.05715 0.000001000.00000 62 D16 -0.00734 0.00885 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00291 0.00360 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.00734 -0.00885 0.000001000.00000 67 D21 0.01025 -0.00525 0.000001000.00000 68 D22 -0.01025 0.00525 0.000001000.00000 69 D23 -0.00291 -0.00360 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.13470 0.01190 0.000001000.00000 72 D26 0.06157 0.01421 0.000001000.00000 73 D27 0.18397 -0.13138 0.000001000.00000 74 D28 0.11085 -0.12907 0.000001000.00000 75 D29 0.17356 -0.06894 0.000001000.00000 76 D30 0.10043 -0.06663 0.000001000.00000 77 D31 -0.17356 0.06894 0.000001000.00000 78 D32 -0.10043 0.06663 0.000001000.00000 79 D33 -0.18397 0.13138 0.000001000.00000 80 D34 -0.11085 0.12907 0.000001000.00000 81 D35 -0.13470 -0.01190 0.000001000.00000 82 D36 -0.06157 -0.01421 0.000001000.00000 83 D37 0.05864 0.05221 0.000001000.00000 84 D38 -0.09318 0.10514 0.000001000.00000 85 D39 0.12104 -0.03439 0.000001000.00000 86 D40 -0.01132 0.05715 0.000001000.00000 87 D41 -0.16314 0.11009 0.000001000.00000 88 D42 0.05108 -0.02945 0.000001000.00000 RFO step: Lambda0=4.904881849D-05 Lambda=-2.30788546D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.06256373 RMS(Int)= 0.00183652 Iteration 2 RMS(Cart)= 0.00285822 RMS(Int)= 0.00047048 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00047047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047047 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02969 -0.00062 0.00000 -0.00046 -0.00046 2.02923 R2 2.02603 -0.00030 0.00000 0.00054 0.00054 2.02657 R3 4.49589 0.00230 0.00000 -0.15112 -0.15084 4.34505 R4 2.61242 -0.00939 0.00000 -0.00305 -0.00302 2.60940 R5 2.03284 -0.00115 0.00000 -0.00195 -0.00195 2.03089 R6 2.02973 -0.00096 0.00000 -0.00120 -0.00120 2.02853 R7 4.49938 0.00310 0.00000 -0.19585 -0.19613 4.30325 R8 2.58037 0.00493 0.00000 0.02133 0.02130 2.60167 R9 2.02973 -0.00096 0.00000 -0.00120 -0.00120 2.02853 R10 2.03284 -0.00115 0.00000 -0.00195 -0.00195 2.03089 R11 2.58037 0.00493 0.00000 0.02133 0.02130 2.60167 R12 2.61242 -0.00939 0.00000 -0.00305 -0.00302 2.60940 R13 2.04023 -0.00472 0.00000 -0.00420 -0.00420 2.03602 R14 2.02603 -0.00030 0.00000 0.00054 0.00054 2.02657 R15 2.02969 -0.00062 0.00000 -0.00046 -0.00046 2.02923 R16 2.04023 -0.00472 0.00000 -0.00420 -0.00420 2.03602 A1 2.04548 -0.00033 0.00000 -0.00700 -0.00755 2.03793 A2 1.70474 -0.00875 0.00000 -0.05568 -0.05568 1.64906 A3 2.08097 0.00027 0.00000 0.00327 0.00415 2.08512 A4 1.67420 0.00318 0.00000 -0.00241 -0.00271 1.67148 A5 2.10966 -0.00044 0.00000 0.00497 0.00462 2.11428 A6 1.62138 0.00685 0.00000 0.05297 0.05262 1.67400 A7 2.01058 0.00148 0.00000 0.00578 0.00442 2.01500 A8 1.70752 -0.00942 0.00000 -0.04781 -0.04784 1.65967 A9 2.08919 -0.00039 0.00000 -0.00304 -0.00215 2.08704 A10 1.73467 0.00088 0.00000 -0.03236 -0.03222 1.70245 A11 2.11403 -0.00046 0.00000 0.00326 0.00376 2.11779 A12 1.62133 0.00650 0.00000 0.06182 0.06106 1.68239 A13 1.73467 0.00088 0.00000 -0.03236 -0.03222 1.70245 A14 1.70752 -0.00942 0.00000 -0.04781 -0.04784 1.65967 A15 1.62133 0.00650 0.00000 0.06182 0.06106 1.68239 A16 2.01058 0.00148 0.00000 0.00578 0.00442 2.01500 A17 2.11403 -0.00046 0.00000 0.00326 0.00376 2.11779 A18 2.08919 -0.00039 0.00000 -0.00304 -0.00215 2.08704 A19 2.11649 0.00827 0.00000 0.00231 0.00180 2.11829 A20 2.07164 -0.00460 0.00000 -0.01003 -0.01030 2.06134 A21 2.06395 -0.00481 0.00000 -0.00407 -0.00446 2.05949 A22 1.62138 0.00685 0.00000 0.05297 0.05262 1.67400 A23 1.67420 0.00318 0.00000 -0.00241 -0.00271 1.67148 A24 1.70474 -0.00875 0.00000 -0.05568 -0.05568 1.64906 A25 2.10966 -0.00044 0.00000 0.00497 0.00462 2.11428 A26 2.08097 0.00027 0.00000 0.00327 0.00415 2.08512 A27 2.04548 -0.00033 0.00000 -0.00700 -0.00755 2.03793 A28 2.11649 0.00827 0.00000 0.00231 0.00180 2.11829 A29 2.06395 -0.00481 0.00000 -0.00407 -0.00446 2.05949 A30 2.07164 -0.00460 0.00000 -0.01003 -0.01030 2.06134 D1 2.09462 0.00035 0.00000 0.00553 0.00465 2.09928 D2 -2.06877 0.00135 0.00000 0.01835 0.01780 -2.05097 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.11979 -0.00099 0.00000 -0.01282 -0.01314 -2.13294 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.06877 -0.00135 0.00000 -0.01835 -0.01780 2.05097 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.11979 0.00099 0.00000 0.01282 0.01314 2.13294 D9 -2.09462 -0.00035 0.00000 -0.00553 -0.00465 -2.09928 D10 -0.27261 -0.00661 0.00000 -0.07215 -0.07227 -0.34488 D11 3.13782 -0.00104 0.00000 -0.02065 -0.02059 3.11723 D12 -3.08037 -0.00486 0.00000 -0.07508 -0.07510 3.12772 D13 0.33006 0.00072 0.00000 -0.02358 -0.02342 0.30664 D14 1.48076 -0.01272 0.00000 -0.10540 -0.10548 1.37528 D15 -1.39200 -0.00715 0.00000 -0.05390 -0.05380 -1.44580 D16 2.04692 -0.00067 0.00000 -0.01403 -0.01271 2.03421 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.10337 0.00048 0.00000 -0.00193 -0.00106 -2.10443 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.04692 0.00067 0.00000 0.01403 0.01271 -2.03421 D21 2.13289 0.00115 0.00000 0.01210 0.01166 2.14455 D22 -2.13289 -0.00115 0.00000 -0.01210 -0.01166 -2.14455 D23 2.10337 -0.00048 0.00000 0.00193 0.00106 2.10443 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.27712 0.00574 0.00000 0.08087 0.08086 0.35797 D26 -3.13447 0.00012 0.00000 0.03005 0.03000 -3.10446 D27 3.00844 0.00786 0.00000 0.09912 0.09925 3.10769 D28 -0.40314 0.00224 0.00000 0.04831 0.04840 -0.35474 D29 -1.48073 0.01292 0.00000 0.10043 0.10083 -1.37990 D30 1.39087 0.00730 0.00000 0.04962 0.04998 1.44085 D31 1.48073 -0.01292 0.00000 -0.10043 -0.10083 1.37990 D32 -1.39087 -0.00730 0.00000 -0.04962 -0.04998 -1.44085 D33 -3.00844 -0.00786 0.00000 -0.09912 -0.09925 -3.10769 D34 0.40314 -0.00224 0.00000 -0.04831 -0.04840 0.35474 D35 -0.27712 -0.00574 0.00000 -0.08087 -0.08086 -0.35797 D36 3.13447 -0.00012 0.00000 -0.03005 -0.03000 3.10446 D37 -1.48076 0.01272 0.00000 0.10540 0.10548 -1.37528 D38 3.08037 0.00486 0.00000 0.07508 0.07510 -3.12772 D39 0.27261 0.00661 0.00000 0.07215 0.07227 0.34488 D40 1.39200 0.00715 0.00000 0.05390 0.05380 1.44580 D41 -0.33006 -0.00072 0.00000 0.02358 0.02342 -0.30664 D42 -3.13782 0.00104 0.00000 0.02065 0.02059 -3.11723 Item Value Threshold Converged? Maximum Force 0.012920 0.000450 NO RMS Force 0.005074 0.000300 NO Maximum Displacement 0.153096 0.001800 NO RMS Displacement 0.062489 0.001200 NO Predicted change in Energy=-1.220899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709622 2.736564 -0.024770 2 1 0 0.034183 2.909658 -0.841419 3 1 0 1.059917 3.601402 0.503837 4 6 0 0.917344 0.410998 -0.599151 5 1 0 0.256010 0.525036 -1.438567 6 1 0 1.449490 -0.520188 -0.554303 7 6 0 -0.728307 -0.113365 0.884912 8 1 0 -0.399832 -1.109447 1.113432 9 1 0 -1.527511 -0.043257 0.169828 10 6 0 -0.495254 0.933287 1.748409 11 6 0 -0.952014 2.207108 1.473708 12 1 0 0.289323 0.823781 2.478667 13 1 0 -0.757517 3.022303 2.142816 14 1 0 -1.748799 2.341536 0.766490 15 6 0 1.371995 1.528258 0.064508 16 1 0 2.061384 1.388422 0.880606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073822 0.000000 3 H 1.072416 1.827664 0.000000 4 C 2.404438 2.661196 3.378696 0.000000 5 H 2.663727 2.468241 3.726020 1.074703 0.000000 6 H 3.381456 3.721474 4.273047 1.073452 1.816263 7 C 3.319225 3.563744 4.140345 2.277184 2.602881 8 H 4.161514 4.490325 4.969364 2.641902 3.100703 9 H 3.573519 3.490159 4.482174 2.602881 2.467962 10 C 2.801375 3.300539 3.329618 2.789132 3.299679 11 C 2.299303 2.612657 2.632978 3.319225 3.573519 12 H 3.178457 3.929243 3.494130 3.168242 3.928750 13 H 2.632978 3.089521 2.514891 4.140345 4.482174 14 H 2.612657 2.467217 3.089521 3.563744 3.490159 15 C 1.380837 2.125725 2.142038 1.376743 2.123937 16 H 2.112926 3.064159 2.458083 2.110419 3.063229 6 7 8 9 10 6 H 0.000000 7 C 2.641902 0.000000 8 H 2.559015 1.073452 0.000000 9 H 3.100703 1.074703 1.816263 0.000000 10 C 3.346207 1.376743 2.141276 2.123937 0.000000 11 C 4.161514 2.404438 3.381456 2.663727 1.380837 12 H 3.514419 2.110419 2.464989 3.063229 1.077418 13 H 4.969364 3.378696 4.273047 3.726020 2.142038 14 H 4.490325 2.661196 3.721474 2.468241 2.125725 15 C 2.141276 2.789132 3.346207 3.299679 2.583822 16 H 2.464989 3.168242 3.514419 3.928750 2.737997 11 12 13 14 15 11 C 0.000000 12 H 2.112926 0.000000 13 H 1.072416 2.458083 0.000000 14 H 1.073822 3.064159 1.827664 0.000000 15 C 2.801375 2.737997 3.329618 3.300539 0.000000 16 H 3.178457 2.452105 3.494130 3.929243 1.077418 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402758 1.151333 1.149652 2 1 0 0.521728 1.691122 1.233609 3 1 0 -1.305552 1.720033 1.257445 4 6 0 0.750353 -0.958533 1.138592 5 1 0 1.705300 -0.474836 1.233981 6 1 0 0.756133 -2.022679 1.279507 7 6 0 0.750353 -0.958533 -1.138592 8 1 0 0.756133 -2.022679 -1.279507 9 1 0 1.705300 -0.474836 -1.233981 10 6 0 -0.402758 -0.222157 -1.291911 11 6 0 -0.402758 1.151333 -1.149652 12 1 0 -1.346636 -0.737505 -1.226052 13 1 0 -1.305552 1.720033 -1.257445 14 1 0 0.521728 1.691122 -1.233609 15 6 0 -0.402758 -0.222157 1.291911 16 1 0 -1.346636 -0.737505 1.226052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4914637 3.6848934 2.3787010 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 227.9920649703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.590416174 A.U. after 13 cycles Convg = 0.8567D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000226317 -0.011851166 0.011663414 2 1 0.000897413 0.001373050 -0.000112803 3 1 0.000716517 -0.000090043 -0.001259018 4 6 -0.005590636 -0.004333656 0.010149592 5 1 0.000683188 0.000213510 0.000039827 6 1 0.000120877 0.000994912 0.001266659 7 6 0.011251423 0.001032819 -0.005038726 8 1 0.000856617 0.001229345 0.000603162 9 1 -0.000063948 -0.000024554 0.000713601 10 6 -0.023398414 0.004578562 0.004773038 11 6 0.014940573 -0.007018459 -0.002014222 12 1 -0.005937081 -0.001315522 0.002999510 13 1 -0.001187840 -0.000696838 0.000458348 14 1 -0.000603162 0.000894914 0.001240430 15 6 0.004013388 0.013312930 -0.019947168 16 1 0.003527401 0.001700196 -0.005535644 ------------------------------------------------------------------- Cartesian Forces: Max 0.023398414 RMS 0.006691807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010116940 RMS 0.003707124 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 --- -0.15152 0.00602 0.01550 0.01635 0.01975 Eigenvalues --- 0.02621 0.03814 0.04846 0.05239 0.05774 Eigenvalues --- 0.06109 0.06296 0.06643 0.07056 0.07279 Eigenvalues --- 0.07908 0.07923 0.07979 0.08005 0.08746 Eigenvalues --- 0.08872 0.08989 0.14123 0.15167 0.15227 Eigenvalues --- 0.17160 0.18249 0.31314 0.34338 0.34341 Eigenvalues --- 0.34341 0.34345 0.34534 0.34536 0.34536 Eigenvalues --- 0.34544 0.34598 0.38504 0.38586 0.40433 Eigenvalues --- 0.41120 0.503601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R8 1 0.62717 -0.54171 -0.18199 -0.18199 0.16187 R11 D34 D28 D27 D33 1 0.16187 0.12286 -0.12286 -0.11965 0.11965 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00585 0.00216 0.00543 -0.15152 2 R2 -0.00574 -0.00076 0.00000 0.00602 3 R3 -0.58997 0.62717 -0.01848 0.01550 4 R4 0.03218 -0.18199 0.00000 0.01635 5 R5 -0.01111 0.00049 0.00000 0.01975 6 R6 -0.01246 0.00217 -0.00448 0.02621 7 R7 0.44081 -0.54171 0.00000 0.03814 8 R8 -0.06800 0.16187 0.00000 0.04846 9 R9 -0.01246 0.00217 0.00120 0.05239 10 R10 -0.01111 0.00049 0.00000 0.05774 11 R11 -0.06800 0.16187 0.00000 0.06109 12 R12 0.03218 -0.18199 -0.00430 0.06296 13 R13 -0.00646 -0.00690 0.00004 0.06643 14 R14 -0.00574 -0.00076 -0.00170 0.07056 15 R15 -0.00585 0.00216 0.00000 0.07279 16 R16 -0.00646 -0.00690 0.00000 0.07908 17 A1 -0.02256 0.00295 0.00020 0.07923 18 A2 -0.03764 -0.02442 0.00000 0.07979 19 A3 -0.00972 0.02041 0.00080 0.08005 20 A4 0.04623 0.01083 0.00092 0.08746 21 A5 -0.02812 0.01641 -0.00030 0.08872 22 A6 0.17405 -0.10784 0.00000 0.08989 23 A7 -0.00717 0.00341 0.00000 0.14123 24 A8 -0.02023 0.01728 0.00000 0.15167 25 A9 0.00454 -0.02462 0.00182 0.15227 26 A10 0.00442 0.00227 -0.01023 0.17160 27 A11 0.01622 -0.02628 0.00000 0.18249 28 A12 -0.02040 0.10356 0.00856 0.31314 29 A13 0.00442 0.00227 -0.00037 0.34338 30 A14 -0.02023 0.01728 0.00000 0.34341 31 A15 -0.02040 0.10356 0.00000 0.34341 32 A16 -0.00717 0.00341 -0.00060 0.34345 33 A17 0.01622 -0.02628 -0.00010 0.34534 34 A18 0.00454 -0.02462 0.00000 0.34536 35 A19 -0.02732 0.02564 0.00000 0.34536 36 A20 0.01010 -0.00389 -0.00056 0.34544 37 A21 -0.00563 -0.02149 0.00000 0.34598 38 A22 0.17405 -0.10784 0.00000 0.38504 39 A23 0.04623 0.01083 -0.00691 0.38586 40 A24 -0.03764 -0.02442 0.00000 0.40433 41 A25 -0.02812 0.01641 -0.00881 0.41120 42 A26 -0.00972 0.02041 -0.02206 0.50360 43 A27 -0.02256 0.00295 0.000001000.00000 44 A28 -0.02732 0.02564 0.000001000.00000 45 A29 -0.00563 -0.02149 0.000001000.00000 46 A30 0.01010 -0.00389 0.000001000.00000 47 D1 0.01021 0.00039 0.000001000.00000 48 D2 0.02221 -0.00074 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.01199 0.00113 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02221 0.00074 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01199 -0.00113 0.000001000.00000 55 D9 -0.01021 -0.00039 0.000001000.00000 56 D10 -0.13773 0.02775 0.000001000.00000 57 D11 -0.05902 0.02786 0.000001000.00000 58 D12 0.07785 -0.11198 0.000001000.00000 59 D13 0.15655 -0.11187 0.000001000.00000 60 D14 -0.08122 -0.06011 0.000001000.00000 61 D15 -0.00252 -0.06000 0.000001000.00000 62 D16 -0.01049 0.00719 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 0.00253 0.00439 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.01049 -0.00719 0.000001000.00000 67 D21 0.01302 -0.00280 0.000001000.00000 68 D22 -0.01302 0.00280 0.000001000.00000 69 D23 -0.00253 -0.00439 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.15354 0.02035 0.000001000.00000 72 D26 0.07196 0.01714 0.000001000.00000 73 D27 0.19220 -0.11965 0.000001000.00000 74 D28 0.11062 -0.12286 0.000001000.00000 75 D29 0.18836 -0.05626 0.000001000.00000 76 D30 0.10678 -0.05947 0.000001000.00000 77 D31 -0.18836 0.05626 0.000001000.00000 78 D32 -0.10678 0.05947 0.000001000.00000 79 D33 -0.19220 0.11965 0.000001000.00000 80 D34 -0.11062 0.12286 0.000001000.00000 81 D35 -0.15354 -0.02035 0.000001000.00000 82 D36 -0.07196 -0.01714 0.000001000.00000 83 D37 0.08122 0.06011 0.000001000.00000 84 D38 -0.07785 0.11198 0.000001000.00000 85 D39 0.13773 -0.02775 0.000001000.00000 86 D40 0.00252 0.06000 0.000001000.00000 87 D41 -0.15655 0.11187 0.000001000.00000 88 D42 0.05902 -0.02786 0.000001000.00000 RFO step: Lambda0=1.940433772D-04 Lambda=-1.43069228D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.05887122 RMS(Int)= 0.00232735 Iteration 2 RMS(Cart)= 0.00344503 RMS(Int)= 0.00049012 Iteration 3 RMS(Cart)= 0.00001116 RMS(Int)= 0.00049006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049006 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02923 -0.00026 0.00000 -0.00004 -0.00004 2.02919 R2 2.02657 -0.00046 0.00000 -0.00090 -0.00090 2.02568 R3 4.34505 0.00448 0.00000 -0.17555 -0.17540 4.16965 R4 2.60940 -0.01012 0.00000 -0.01004 -0.01001 2.59939 R5 2.03089 -0.00043 0.00000 -0.00066 -0.00066 2.03024 R6 2.02853 -0.00075 0.00000 -0.00224 -0.00224 2.02629 R7 4.30325 0.00125 0.00000 -0.17645 -0.17660 4.12665 R8 2.60167 -0.00127 0.00000 -0.00215 -0.00217 2.59949 R9 2.02853 -0.00075 0.00000 -0.00224 -0.00224 2.02629 R10 2.03089 -0.00043 0.00000 -0.00066 -0.00066 2.03024 R11 2.60167 -0.00127 0.00000 -0.00215 -0.00217 2.59949 R12 2.60940 -0.01012 0.00000 -0.01004 -0.01001 2.59939 R13 2.03602 -0.00216 0.00000 0.00231 0.00231 2.03834 R14 2.02657 -0.00046 0.00000 -0.00090 -0.00090 2.02568 R15 2.02923 -0.00026 0.00000 -0.00004 -0.00004 2.02919 R16 2.03602 -0.00216 0.00000 0.00231 0.00231 2.03834 A1 2.03793 -0.00022 0.00000 -0.01042 -0.01034 2.02759 A2 1.64906 -0.00586 0.00000 -0.04567 -0.04560 1.60346 A3 2.08512 0.00031 0.00000 0.00060 0.00118 2.08630 A4 1.67148 0.00371 0.00000 0.02463 0.02427 1.69575 A5 2.11428 -0.00095 0.00000 -0.00527 -0.00721 2.10707 A6 1.67400 0.00460 0.00000 0.06529 0.06532 1.73933 A7 2.01500 0.00087 0.00000 0.00220 0.00191 2.01690 A8 1.65967 -0.00607 0.00000 -0.03686 -0.03674 1.62294 A9 2.08704 -0.00017 0.00000 -0.00441 -0.00395 2.08310 A10 1.70245 0.00256 0.00000 0.00062 0.00071 1.70316 A11 2.11779 -0.00134 0.00000 -0.00997 -0.01075 2.10704 A12 1.68239 0.00490 0.00000 0.06541 0.06532 1.74772 A13 1.70245 0.00256 0.00000 0.00062 0.00071 1.70316 A14 1.65967 -0.00607 0.00000 -0.03686 -0.03674 1.62294 A15 1.68239 0.00490 0.00000 0.06541 0.06532 1.74772 A16 2.01500 0.00087 0.00000 0.00220 0.00191 2.01690 A17 2.11779 -0.00134 0.00000 -0.00997 -0.01075 2.10704 A18 2.08704 -0.00017 0.00000 -0.00441 -0.00395 2.08310 A19 2.11829 0.00326 0.00000 -0.01869 -0.01920 2.09909 A20 2.06134 -0.00205 0.00000 -0.00133 -0.00186 2.05948 A21 2.05949 -0.00219 0.00000 0.00348 0.00286 2.06235 A22 1.67400 0.00460 0.00000 0.06529 0.06532 1.73933 A23 1.67148 0.00371 0.00000 0.02463 0.02427 1.69575 A24 1.64906 -0.00586 0.00000 -0.04567 -0.04560 1.60346 A25 2.11428 -0.00095 0.00000 -0.00527 -0.00721 2.10707 A26 2.08512 0.00031 0.00000 0.00060 0.00118 2.08630 A27 2.03793 -0.00022 0.00000 -0.01042 -0.01034 2.02759 A28 2.11829 0.00326 0.00000 -0.01869 -0.01920 2.09909 A29 2.05949 -0.00219 0.00000 0.00348 0.00286 2.06235 A30 2.06134 -0.00205 0.00000 -0.00133 -0.00186 2.05948 D1 2.09928 0.00004 0.00000 0.00292 0.00193 2.10121 D2 -2.05097 0.00061 0.00000 0.01417 0.01466 -2.03631 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.13294 -0.00057 0.00000 -0.01125 -0.01273 -2.14567 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.05097 -0.00061 0.00000 -0.01417 -0.01466 2.03631 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.13294 0.00057 0.00000 0.01125 0.01273 2.14567 D9 -2.09928 -0.00004 0.00000 -0.00292 -0.00193 -2.10121 D10 -0.34488 -0.00547 0.00000 -0.10098 -0.10101 -0.44588 D11 3.11723 -0.00161 0.00000 -0.04251 -0.04254 3.07469 D12 3.12772 -0.00242 0.00000 -0.04624 -0.04631 3.08141 D13 0.30664 0.00144 0.00000 0.01223 0.01216 0.31880 D14 1.37528 -0.00954 0.00000 -0.11571 -0.11548 1.25980 D15 -1.44580 -0.00568 0.00000 -0.05724 -0.05702 -1.50281 D16 2.03421 0.00015 0.00000 -0.00475 -0.00469 2.02952 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.10443 0.00045 0.00000 0.00014 0.00081 -2.10361 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.03421 -0.00015 0.00000 0.00475 0.00469 -2.02952 D21 2.14455 0.00030 0.00000 0.00489 0.00550 2.15005 D22 -2.14455 -0.00030 0.00000 -0.00489 -0.00550 -2.15005 D23 2.10443 -0.00045 0.00000 -0.00014 -0.00081 2.10361 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.35797 0.00518 0.00000 0.11054 0.11043 0.46840 D26 -3.10446 0.00130 0.00000 0.05285 0.05290 -3.05156 D27 3.10769 0.00349 0.00000 0.07490 0.07498 -3.10051 D28 -0.35474 -0.00040 0.00000 0.01721 0.01745 -0.33729 D29 -1.37990 0.00940 0.00000 0.11565 0.11551 -1.26439 D30 1.44085 0.00551 0.00000 0.05796 0.05798 1.49883 D31 1.37990 -0.00940 0.00000 -0.11565 -0.11551 1.26439 D32 -1.44085 -0.00551 0.00000 -0.05796 -0.05798 -1.49883 D33 -3.10769 -0.00349 0.00000 -0.07490 -0.07498 3.10051 D34 0.35474 0.00040 0.00000 -0.01721 -0.01745 0.33729 D35 -0.35797 -0.00518 0.00000 -0.11054 -0.11043 -0.46840 D36 3.10446 -0.00130 0.00000 -0.05285 -0.05290 3.05156 D37 -1.37528 0.00954 0.00000 0.11571 0.11548 -1.25980 D38 -3.12772 0.00242 0.00000 0.04624 0.04631 -3.08141 D39 0.34488 0.00547 0.00000 0.10098 0.10101 0.44588 D40 1.44580 0.00568 0.00000 0.05724 0.05702 1.50281 D41 -0.30664 -0.00144 0.00000 -0.01223 -0.01216 -0.31880 D42 -3.11723 0.00161 0.00000 0.04251 0.04254 -3.07469 Item Value Threshold Converged? Maximum Force 0.010117 0.000450 NO RMS Force 0.003707 0.000300 NO Maximum Displacement 0.186795 0.001800 NO RMS Displacement 0.058817 0.001200 NO Predicted change in Energy=-8.208262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681104 2.715596 0.007410 2 1 0 -0.032171 2.887195 -0.776705 3 1 0 1.045362 3.587076 0.514260 4 6 0 0.885431 0.408245 -0.563812 5 1 0 0.194678 0.507308 -1.380687 6 1 0 1.418203 -0.521197 -0.518578 7 6 0 -0.692684 -0.094598 0.859346 8 1 0 -0.364453 -1.089215 1.089037 9 1 0 -1.464362 -0.021321 0.115450 10 6 0 -0.533162 0.925604 1.768190 11 6 0 -0.913455 2.207513 1.445398 12 1 0 0.190475 0.792588 2.556938 13 1 0 -0.742284 3.017469 2.126375 14 1 0 -1.677414 2.362963 0.706989 15 6 0 1.394871 1.539943 0.029473 16 1 0 2.149892 1.416927 0.789919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073799 0.000000 3 H 1.071941 1.821401 0.000000 4 C 2.385772 2.651888 3.360473 0.000000 5 H 2.653292 2.465789 3.714763 1.074355 0.000000 6 H 3.361073 3.713133 4.252491 1.072267 1.816059 7 C 3.241956 3.464683 4.085903 2.183730 2.483435 8 H 4.091417 4.404911 4.917890 2.556659 2.993501 9 H 3.479283 3.362525 4.413421 2.483435 2.295710 10 C 2.789061 3.251972 3.338789 2.778182 3.258857 11 C 2.206485 2.485230 2.570442 3.241956 3.479283 12 H 3.230909 3.943365 3.565463 3.220211 3.947948 13 H 2.570442 2.991505 2.473670 4.085903 4.413421 14 H 2.485230 2.276618 2.991505 3.464683 3.362525 15 C 1.375540 2.121665 2.132588 1.375592 2.120224 16 H 2.110971 3.062254 2.450616 2.109238 3.059706 6 7 8 9 10 6 H 0.000000 7 C 2.556659 0.000000 8 H 2.466766 1.072267 0.000000 9 H 2.993501 1.074355 1.816059 0.000000 10 C 3.336220 1.375592 2.132886 2.120224 0.000000 11 C 4.091417 2.385772 3.361073 2.653292 1.375540 12 H 3.562604 2.109238 2.450277 3.059706 1.078641 13 H 4.917890 3.360473 4.252491 3.714763 2.132588 14 H 4.404911 2.651888 3.713133 2.465789 2.121665 15 C 2.132886 2.778182 3.336220 3.258857 2.667931 16 H 2.450277 3.220211 3.562604 3.947948 2.897790 11 12 13 14 15 11 C 0.000000 12 H 2.110971 0.000000 13 H 1.071941 2.450616 0.000000 14 H 1.073799 3.062254 1.821401 0.000000 15 C 2.789061 2.897790 3.338789 3.251972 0.000000 16 H 3.230909 2.711359 3.565463 3.943365 1.078641 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395356 1.142573 1.103243 2 1 0 0.530408 1.685505 1.138309 3 1 0 -1.287982 1.720872 1.236835 4 6 0 0.735709 -0.958016 1.091865 5 1 0 1.699063 -0.485732 1.147855 6 1 0 0.732616 -2.020898 1.233383 7 6 0 0.735709 -0.958016 -1.091865 8 1 0 0.732616 -2.020898 -1.233383 9 1 0 1.699063 -0.485732 -1.147855 10 6 0 -0.395356 -0.213479 -1.333966 11 6 0 -0.395356 1.142573 -1.103243 12 1 0 -1.344089 -0.726218 -1.355680 13 1 0 -1.287982 1.720872 -1.236835 14 1 0 0.530408 1.685505 -1.138309 15 6 0 -0.395356 -0.213479 1.333966 16 1 0 -1.344089 -0.726218 1.355680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5588133 3.7755463 2.4261308 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.6454951133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.598197834 A.U. after 13 cycles Convg = 0.3118D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000378148 -0.001652049 0.008166333 2 1 0.001939073 0.001207588 -0.001100344 3 1 0.001125485 0.001152440 -0.001596711 4 6 -0.004497860 -0.008261345 0.006524260 5 1 0.001647991 0.000017534 -0.000974097 6 1 0.001541123 0.000165322 -0.001399222 7 6 0.009095138 -0.003930136 -0.005734026 8 1 -0.001441590 -0.000785076 0.001290616 9 1 -0.000996717 -0.000825163 0.001410924 10 6 -0.011100768 0.003322692 0.001981368 11 6 0.008225205 0.000848301 0.001089787 12 1 -0.005283066 -0.000492695 0.001249073 13 1 -0.001937644 0.000176418 0.001165646 14 1 -0.001524656 0.000103921 0.002023278 15 6 0.001254499 0.007259517 -0.009160720 16 1 0.001575639 0.001692730 -0.004936167 ------------------------------------------------------------------- Cartesian Forces: Max 0.011100768 RMS 0.004021366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005812286 RMS 0.002448498 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 --- -0.15087 0.00592 0.01521 0.01585 0.02007 Eigenvalues --- 0.02698 0.04031 0.04982 0.05086 0.05974 Eigenvalues --- 0.06218 0.06361 0.06644 0.06821 0.06956 Eigenvalues --- 0.08049 0.08075 0.08113 0.08133 0.08603 Eigenvalues --- 0.09126 0.09226 0.14869 0.14902 0.15056 Eigenvalues --- 0.17428 0.18635 0.31152 0.34339 0.34341 Eigenvalues --- 0.34341 0.34349 0.34534 0.34536 0.34536 Eigenvalues --- 0.34547 0.34598 0.38495 0.38757 0.40416 Eigenvalues --- 0.41072 0.502081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R8 1 0.61549 -0.56194 -0.18231 -0.18231 0.16059 R11 D34 D28 D38 D12 1 0.16059 0.11941 -0.11941 0.11578 -0.11578 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00337 0.00222 0.00513 -0.15087 2 R2 -0.00344 -0.00088 0.00000 0.00592 3 R3 -0.51007 0.61549 0.00000 0.01521 4 R4 0.02860 -0.18231 -0.01063 0.01585 5 R5 -0.00809 0.00049 0.00000 0.02007 6 R6 -0.00925 0.00195 0.00273 0.02698 7 R7 0.35445 -0.56194 0.00000 0.04031 8 R8 -0.05453 0.16059 0.00011 0.04982 9 R9 -0.00925 0.00195 0.00000 0.05086 10 R10 -0.00809 0.00049 0.00000 0.05974 11 R11 -0.05453 0.16059 0.00000 0.06218 12 R12 0.02860 -0.18231 -0.00066 0.06361 13 R13 -0.00396 -0.00658 0.00071 0.06644 14 R14 -0.00344 -0.00088 0.00000 0.06821 15 R15 -0.00337 0.00222 -0.00077 0.06956 16 R16 -0.00396 -0.00658 0.00000 0.08049 17 A1 -0.01463 0.00302 0.00014 0.08075 18 A2 -0.02259 -0.02801 0.00012 0.08113 19 A3 -0.00618 0.02151 0.00000 0.08133 20 A4 -0.02005 0.00996 0.00000 0.08603 21 A5 -0.03160 0.02075 0.00046 0.09126 22 A6 0.17699 -0.10104 0.00011 0.09226 23 A7 -0.00314 0.00202 0.00000 0.14869 24 A8 0.00438 0.01516 0.00105 0.14902 25 A9 0.00390 -0.02629 0.00000 0.15056 26 A10 -0.04722 0.00418 -0.00308 0.17428 27 A11 0.01069 -0.02834 0.00000 0.18635 28 A12 0.01395 0.10588 0.01008 0.31152 29 A13 -0.04722 0.00418 -0.00007 0.34339 30 A14 0.00438 0.01516 0.00000 0.34341 31 A15 0.01395 0.10588 0.00000 0.34341 32 A16 -0.00314 0.00202 0.00074 0.34349 33 A17 0.01069 -0.02834 -0.00028 0.34534 34 A18 0.00390 -0.02629 0.00000 0.34536 35 A19 -0.02059 0.01941 0.00000 0.34536 36 A20 -0.00995 -0.00196 0.00060 0.34547 37 A21 -0.02082 -0.01907 0.00000 0.34598 38 A22 0.17699 -0.10104 0.00000 0.38495 39 A23 -0.02005 0.00996 -0.01459 0.38757 40 A24 -0.02259 -0.02801 0.00000 0.40416 41 A25 -0.03160 0.02075 -0.00152 0.41072 42 A26 -0.00618 0.02151 -0.00711 0.50208 43 A27 -0.01463 0.00302 0.000001000.00000 44 A28 -0.02059 0.01941 0.000001000.00000 45 A29 -0.02082 -0.01907 0.000001000.00000 46 A30 -0.00995 -0.00196 0.000001000.00000 47 D1 0.01315 0.00205 0.000001000.00000 48 D2 0.02037 0.00035 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.00722 0.00171 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02037 -0.00035 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00722 -0.00171 0.000001000.00000 55 D9 -0.01315 -0.00205 0.000001000.00000 56 D10 -0.20477 0.01947 0.000001000.00000 57 D11 -0.05280 0.02479 0.000001000.00000 58 D12 -0.04585 -0.11578 0.000001000.00000 59 D13 0.10611 -0.11046 0.000001000.00000 60 D14 -0.12758 -0.06823 0.000001000.00000 61 D15 0.02439 -0.06291 0.000001000.00000 62 D16 -0.00828 0.00522 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.00738 0.00587 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.00828 -0.00522 0.000001000.00000 67 D21 0.00090 0.00065 0.000001000.00000 68 D22 -0.00090 -0.00065 0.000001000.00000 69 D23 0.00738 -0.00587 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.23151 0.02927 0.000001000.00000 72 D26 0.07748 0.02031 0.000001000.00000 73 D27 0.26127 -0.11046 0.000001000.00000 74 D28 0.10724 -0.11941 0.000001000.00000 75 D29 0.21692 -0.04486 0.000001000.00000 76 D30 0.06290 -0.05381 0.000001000.00000 77 D31 -0.21692 0.04486 0.000001000.00000 78 D32 -0.06290 0.05381 0.000001000.00000 79 D33 -0.26127 0.11046 0.000001000.00000 80 D34 -0.10724 0.11941 0.000001000.00000 81 D35 -0.23151 -0.02927 0.000001000.00000 82 D36 -0.07748 -0.02031 0.000001000.00000 83 D37 0.12758 0.06823 0.000001000.00000 84 D38 0.04585 0.11578 0.000001000.00000 85 D39 0.20477 -0.01947 0.000001000.00000 86 D40 -0.02439 0.06291 0.000001000.00000 87 D41 -0.10611 0.11046 0.000001000.00000 88 D42 0.05280 -0.02479 0.000001000.00000 RFO step: Lambda0=1.745228325D-04 Lambda=-6.36108502D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04952105 RMS(Int)= 0.00209907 Iteration 2 RMS(Cart)= 0.00266563 RMS(Int)= 0.00086847 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00086847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086847 ClnCor: largest displacement from symmetrization is 9.52D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02919 -0.00029 0.00000 -0.00101 -0.00101 2.02817 R2 2.02568 0.00056 0.00000 0.00327 0.00327 2.02895 R3 4.16965 0.00511 0.00000 -0.18423 -0.18417 3.98548 R4 2.59939 -0.00041 0.00000 0.01714 0.01715 2.61654 R5 2.03024 -0.00032 0.00000 -0.00111 -0.00111 2.02913 R6 2.02629 0.00056 0.00000 0.00288 0.00288 2.02917 R7 4.12665 0.00176 0.00000 -0.14840 -0.14845 3.97820 R8 2.59949 0.00565 0.00000 0.02232 0.02231 2.62180 R9 2.02629 0.00056 0.00000 0.00288 0.00288 2.02917 R10 2.03024 -0.00032 0.00000 -0.00111 -0.00111 2.02913 R11 2.59949 0.00565 0.00000 0.02232 0.02231 2.62180 R12 2.59939 -0.00041 0.00000 0.01714 0.01715 2.61654 R13 2.03834 -0.00257 0.00000 -0.00220 -0.00220 2.03614 R14 2.02568 0.00056 0.00000 0.00327 0.00327 2.02895 R15 2.02919 -0.00029 0.00000 -0.00101 -0.00101 2.02817 R16 2.03834 -0.00257 0.00000 -0.00220 -0.00220 2.03614 A1 2.02759 -0.00041 0.00000 -0.02081 -0.02180 2.00579 A2 1.60346 -0.00201 0.00000 -0.01047 -0.00975 1.59371 A3 2.08630 -0.00027 0.00000 -0.01211 -0.01297 2.07334 A4 1.69575 0.00333 0.00000 0.04878 0.04899 1.74474 A5 2.10707 -0.00041 0.00000 -0.00378 -0.00708 2.09999 A6 1.73933 0.00149 0.00000 0.05690 0.05530 1.79462 A7 2.01690 -0.00007 0.00000 -0.01220 -0.01277 2.00413 A8 1.62294 -0.00228 0.00000 -0.01189 -0.01116 1.61178 A9 2.08310 -0.00027 0.00000 -0.01096 -0.01133 2.07177 A10 1.70316 0.00315 0.00000 0.03239 0.03295 1.73611 A11 2.10704 -0.00077 0.00000 -0.00672 -0.00851 2.09853 A12 1.74772 0.00173 0.00000 0.04956 0.04787 1.79559 A13 1.70316 0.00315 0.00000 0.03239 0.03295 1.73611 A14 1.62294 -0.00228 0.00000 -0.01189 -0.01116 1.61178 A15 1.74772 0.00173 0.00000 0.04956 0.04787 1.79559 A16 2.01690 -0.00007 0.00000 -0.01220 -0.01277 2.00413 A17 2.10704 -0.00077 0.00000 -0.00672 -0.00851 2.09853 A18 2.08310 -0.00027 0.00000 -0.01096 -0.01133 2.07177 A19 2.09909 0.00581 0.00000 0.00921 0.00841 2.10749 A20 2.05948 -0.00277 0.00000 -0.00732 -0.00718 2.05231 A21 2.06235 -0.00329 0.00000 -0.01110 -0.01090 2.05145 A22 1.73933 0.00149 0.00000 0.05690 0.05530 1.79462 A23 1.69575 0.00333 0.00000 0.04878 0.04899 1.74474 A24 1.60346 -0.00201 0.00000 -0.01047 -0.00975 1.59371 A25 2.10707 -0.00041 0.00000 -0.00378 -0.00708 2.09999 A26 2.08630 -0.00027 0.00000 -0.01211 -0.01297 2.07334 A27 2.02759 -0.00041 0.00000 -0.02081 -0.02180 2.00579 A28 2.09909 0.00581 0.00000 0.00921 0.00841 2.10749 A29 2.06235 -0.00329 0.00000 -0.01110 -0.01090 2.05145 A30 2.05948 -0.00277 0.00000 -0.00732 -0.00718 2.05231 D1 2.10121 -0.00050 0.00000 -0.00683 -0.00759 2.09361 D2 -2.03631 0.00040 0.00000 0.01786 0.01880 -2.01751 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.14567 -0.00090 0.00000 -0.02469 -0.02640 -2.17207 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.03631 -0.00040 0.00000 -0.01786 -0.01880 2.01751 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.14567 0.00090 0.00000 0.02469 0.02640 2.17207 D9 -2.10121 0.00050 0.00000 0.00683 0.00759 -2.09361 D10 -0.44588 -0.00369 0.00000 -0.12008 -0.11972 -0.56561 D11 3.07469 -0.00233 0.00000 -0.09154 -0.09086 2.98383 D12 3.08141 -0.00036 0.00000 -0.00645 -0.00731 3.07410 D13 0.31880 0.00099 0.00000 0.02210 0.02155 0.34035 D14 1.25980 -0.00523 0.00000 -0.10156 -0.10209 1.15771 D15 -1.50281 -0.00387 0.00000 -0.07301 -0.07323 -1.57604 D16 2.02952 -0.00008 0.00000 -0.01046 -0.01101 2.01851 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.10361 0.00054 0.00000 0.00589 0.00637 -2.09724 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.02952 0.00008 0.00000 0.01046 0.01101 -2.01851 D21 2.15005 0.00062 0.00000 0.01635 0.01738 2.16743 D22 -2.15005 -0.00062 0.00000 -0.01635 -0.01738 -2.16743 D23 2.10361 -0.00054 0.00000 -0.00589 -0.00637 2.09724 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.46840 0.00341 0.00000 0.11844 0.11819 0.58659 D26 -3.05156 0.00194 0.00000 0.08913 0.08852 -2.96304 D27 -3.10051 0.00043 0.00000 0.03584 0.03661 -3.06390 D28 -0.33729 -0.00104 0.00000 0.00653 0.00694 -0.33035 D29 -1.26439 0.00513 0.00000 0.10577 0.10618 -1.15821 D30 1.49883 0.00367 0.00000 0.07646 0.07651 1.57535 D31 1.26439 -0.00513 0.00000 -0.10577 -0.10618 1.15821 D32 -1.49883 -0.00367 0.00000 -0.07646 -0.07651 -1.57535 D33 3.10051 -0.00043 0.00000 -0.03584 -0.03661 3.06390 D34 0.33729 0.00104 0.00000 -0.00653 -0.00694 0.33035 D35 -0.46840 -0.00341 0.00000 -0.11844 -0.11819 -0.58659 D36 3.05156 -0.00194 0.00000 -0.08913 -0.08852 2.96304 D37 -1.25980 0.00523 0.00000 0.10156 0.10209 -1.15771 D38 -3.08141 0.00036 0.00000 0.00645 0.00731 -3.07410 D39 0.44588 0.00369 0.00000 0.12008 0.11972 0.56561 D40 1.50281 0.00387 0.00000 0.07301 0.07323 1.57604 D41 -0.31880 -0.00099 0.00000 -0.02210 -0.02155 -0.34035 D42 -3.07469 0.00233 0.00000 0.09154 0.09086 -2.98383 Item Value Threshold Converged? Maximum Force 0.005812 0.000450 NO RMS Force 0.002448 0.000300 NO Maximum Displacement 0.204919 0.001800 NO RMS Displacement 0.049167 0.001200 NO Predicted change in Energy=-3.853545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652131 2.714001 0.049490 2 1 0 -0.069652 2.901469 -0.722377 3 1 0 1.051903 3.593282 0.518337 4 6 0 0.862455 0.386235 -0.536796 5 1 0 0.165271 0.464729 -1.349664 6 1 0 1.422749 -0.529403 -0.510162 7 6 0 -0.658889 -0.098519 0.835165 8 1 0 -0.353997 -1.095537 1.092123 9 1 0 -1.419660 -0.040286 0.079641 10 6 0 -0.568886 0.922461 1.770244 11 6 0 -0.871998 2.228359 1.423963 12 1 0 0.082037 0.769371 2.615123 13 1 0 -0.740800 3.022063 2.135013 14 1 0 -1.629322 2.404503 0.684147 15 6 0 1.399441 1.549640 -0.004811 16 1 0 2.217251 1.449726 0.689568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073263 0.000000 3 H 1.073672 1.809934 0.000000 4 C 2.409660 2.688804 3.381471 0.000000 5 H 2.693304 2.527128 3.750118 1.073770 0.000000 6 H 3.380345 3.747423 4.265193 1.073793 1.809506 7 C 3.200988 3.431190 4.081247 2.105173 2.402075 8 H 4.075777 4.398786 4.928571 2.515707 2.943874 9 H 3.446639 3.334618 4.416321 2.402075 2.193162 10 C 2.767939 3.221624 3.365636 2.767437 3.237642 11 C 2.109026 2.388223 2.526769 3.200988 3.446639 12 H 3.269413 3.963301 3.648509 3.269624 3.977345 13 H 2.526769 2.937628 2.480668 4.081247 4.416321 14 H 2.388223 2.158207 2.937628 3.431190 3.334618 15 C 1.384614 2.121457 2.137975 1.387398 2.123402 16 H 2.111324 3.054680 2.445851 2.114345 3.056028 6 7 8 9 10 6 H 0.000000 7 C 2.515707 0.000000 8 H 2.458588 1.073793 0.000000 9 H 2.943874 1.073770 1.809506 0.000000 10 C 3.357793 1.387398 2.139706 2.123402 0.000000 11 C 4.075777 2.409660 3.380345 2.693304 1.384614 12 H 3.640293 2.114345 2.446945 3.056028 1.077477 13 H 4.928571 3.381471 4.265193 3.750118 2.137975 14 H 4.398786 2.688804 3.747423 2.527128 2.121457 15 C 2.139706 2.767437 3.357793 3.237642 2.723689 16 H 2.446945 3.269624 3.640293 3.977345 3.034539 11 12 13 14 15 11 C 0.000000 12 H 2.111324 0.000000 13 H 1.073672 2.445851 0.000000 14 H 1.073263 3.054680 1.809934 0.000000 15 C 2.767939 3.034539 3.365636 3.221624 0.000000 16 H 3.269413 2.954620 3.648509 3.963301 1.077477 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183910 1.204528 1.054513 2 1 0 1.255415 1.260805 1.079103 3 1 0 -0.322310 2.132958 1.240334 4 6 0 0.183910 -1.205131 1.052586 5 1 0 1.255035 -1.266263 1.096581 6 1 0 -0.328260 -2.132216 1.229294 7 6 0 0.183910 -1.205131 -1.052586 8 1 0 -0.328260 -2.132216 -1.229294 9 1 0 1.255035 -1.266263 -1.096581 10 6 0 -0.427933 0.001054 -1.361844 11 6 0 0.183910 1.204528 -1.054513 12 1 0 -1.499205 0.002008 -1.477310 13 1 0 -0.322310 2.132958 -1.240334 14 1 0 1.255415 1.260805 -1.079103 15 6 0 -0.427933 0.001054 1.361844 16 1 0 -1.499205 0.002008 1.477310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5216528 3.8747969 2.4349290 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.9973565645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.601670618 A.U. after 14 cycles Convg = 0.2765D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004175592 -0.003723142 0.000386434 2 1 0.001416251 0.000857988 -0.001933683 3 1 0.001179251 -0.000293609 -0.000644539 4 6 0.001685096 0.002949863 0.004027203 5 1 0.000884798 0.000246299 -0.001258788 6 1 0.001559410 0.001088898 -0.000947018 7 6 0.002736639 0.003284922 0.003078912 8 1 -0.001323834 0.000170195 0.001653117 9 1 -0.001307052 -0.000452102 0.000717842 10 6 -0.005808699 0.000124513 -0.002407587 11 6 0.001417294 -0.004602033 0.002873892 12 1 -0.002359510 -0.000380237 0.000314064 13 1 -0.000561880 -0.000848395 0.000925628 14 1 -0.002169994 -0.000284717 0.001300425 15 6 -0.002050745 0.001321930 -0.005796542 16 1 0.000527382 0.000539629 -0.002289361 ------------------------------------------------------------------- Cartesian Forces: Max 0.005808699 RMS 0.002235000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007539224 RMS 0.001709249 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 --- -0.15036 0.00593 0.01421 0.01682 0.02017 Eigenvalues --- 0.02670 0.04128 0.04679 0.05243 0.06084 Eigenvalues --- 0.06204 0.06367 0.06578 0.06832 0.06979 Eigenvalues --- 0.07931 0.08140 0.08195 0.08252 0.08602 Eigenvalues --- 0.09430 0.09734 0.14766 0.14772 0.15812 Eigenvalues --- 0.17696 0.19126 0.30872 0.34341 0.34341 Eigenvalues --- 0.34341 0.34350 0.34535 0.34536 0.34536 Eigenvalues --- 0.34547 0.34598 0.38445 0.38636 0.40500 Eigenvalues --- 0.41019 0.502381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R8 1 0.60837 -0.57735 -0.18042 -0.18042 0.16173 R11 D34 D28 D38 D12 1 0.16173 0.11556 -0.11556 0.11423 -0.11423 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00269 0.00205 0.00237 -0.15036 2 R2 -0.00218 -0.00071 0.00000 0.00593 3 R3 -0.49843 0.60837 0.00000 0.01421 4 R4 0.03052 -0.18042 -0.00316 0.01682 5 R5 -0.00722 0.00035 0.00000 0.02017 6 R6 -0.00766 0.00210 0.00073 0.02670 7 R7 0.32339 -0.57735 0.00000 0.04128 8 R8 -0.04704 0.16173 -0.00055 0.04679 9 R9 -0.00766 0.00210 0.00000 0.05243 10 R10 -0.00722 0.00035 0.00152 0.06084 11 R11 -0.04704 0.16173 0.00000 0.06204 12 R12 0.03052 -0.18042 0.00000 0.06367 13 R13 -0.00362 -0.00670 0.00000 0.06578 14 R14 -0.00218 -0.00071 0.00334 0.06832 15 R15 -0.00269 0.00205 0.00173 0.06979 16 R16 -0.00362 -0.00670 0.00000 0.07931 17 A1 -0.02016 0.00435 -0.00182 0.08140 18 A2 -0.01080 -0.02871 0.00069 0.08195 19 A3 -0.01152 0.02474 0.00000 0.08252 20 A4 -0.01195 0.00898 0.00000 0.08602 21 A5 -0.04234 0.02778 0.00219 0.09430 22 A6 0.17069 -0.09700 0.00102 0.09734 23 A7 -0.00869 -0.00208 0.00000 0.14766 24 A8 0.01908 0.01457 0.00000 0.14772 25 A9 0.00163 -0.03016 0.00000 0.15812 26 A10 -0.03716 0.00815 -0.00583 0.17696 27 A11 0.00748 -0.03173 0.00000 0.19126 28 A12 0.01637 0.10536 0.00223 0.30872 29 A13 -0.03716 0.00815 0.00078 0.34341 30 A14 0.01908 0.01457 0.00000 0.34341 31 A15 0.01637 0.10536 0.00000 0.34341 32 A16 -0.00869 -0.00208 -0.00048 0.34350 33 A17 0.00748 -0.03173 0.00065 0.34535 34 A18 0.00163 -0.03016 0.00000 0.34536 35 A19 -0.01801 0.01686 0.00000 0.34536 36 A20 -0.01536 -0.00026 0.00002 0.34547 37 A21 -0.02384 -0.01881 0.00000 0.34598 38 A22 0.17069 -0.09700 0.00000 0.38445 39 A23 -0.01195 0.00898 -0.00007 0.38636 40 A24 -0.01080 -0.02871 0.00000 0.40500 41 A25 -0.04234 0.02778 -0.00080 0.41019 42 A26 -0.01152 0.02474 -0.01318 0.50238 43 A27 -0.02016 0.00435 0.000001000.00000 44 A28 -0.01801 0.01686 0.000001000.00000 45 A29 -0.02384 -0.01881 0.000001000.00000 46 A30 -0.01536 -0.00026 0.000001000.00000 47 D1 0.01198 0.00246 0.000001000.00000 48 D2 0.02412 0.00048 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.01214 0.00198 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02412 -0.00048 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01214 -0.00198 0.000001000.00000 55 D9 -0.01198 -0.00246 0.000001000.00000 56 D10 -0.22401 0.01380 0.000001000.00000 57 D11 -0.06598 0.02011 0.000001000.00000 58 D12 -0.05346 -0.11423 0.000001000.00000 59 D13 0.10457 -0.10792 0.000001000.00000 60 D14 -0.13953 -0.06973 0.000001000.00000 61 D15 0.01850 -0.06341 0.000001000.00000 62 D16 -0.00964 0.00188 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.01015 0.00821 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.00964 -0.00188 0.000001000.00000 67 D21 -0.00052 0.00633 0.000001000.00000 68 D22 0.00052 -0.00633 0.000001000.00000 69 D23 0.01015 -0.00821 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.25287 0.03453 0.000001000.00000 72 D26 0.09285 0.02404 0.000001000.00000 73 D27 0.25129 -0.10507 0.000001000.00000 74 D28 0.09127 -0.11556 0.000001000.00000 75 D29 0.21994 -0.03567 0.000001000.00000 76 D30 0.05992 -0.04616 0.000001000.00000 77 D31 -0.21994 0.03567 0.000001000.00000 78 D32 -0.05992 0.04616 0.000001000.00000 79 D33 -0.25129 0.10507 0.000001000.00000 80 D34 -0.09127 0.11556 0.000001000.00000 81 D35 -0.25287 -0.03453 0.000001000.00000 82 D36 -0.09285 -0.02404 0.000001000.00000 83 D37 0.13953 0.06973 0.000001000.00000 84 D38 0.05346 0.11423 0.000001000.00000 85 D39 0.22401 -0.01380 0.000001000.00000 86 D40 -0.01850 0.06341 0.000001000.00000 87 D41 -0.10457 0.10792 0.000001000.00000 88 D42 0.06598 -0.02011 0.000001000.00000 RFO step: Lambda0=3.732433052D-05 Lambda=-1.47423189D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01925993 RMS(Int)= 0.00034300 Iteration 2 RMS(Cart)= 0.00034773 RMS(Int)= 0.00023997 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023997 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00059 0.00000 0.00222 0.00222 2.03039 R2 2.02895 -0.00008 0.00000 0.00017 0.00017 2.02912 R3 3.98548 0.00754 0.00000 -0.02044 -0.02045 3.96503 R4 2.61654 -0.00472 0.00000 -0.00334 -0.00334 2.61320 R5 2.02913 0.00040 0.00000 0.00158 0.00158 2.03071 R6 2.02917 -0.00014 0.00000 -0.00008 -0.00008 2.02909 R7 3.97820 0.00544 0.00000 0.00205 0.00206 3.98026 R8 2.62180 -0.00468 0.00000 -0.01036 -0.01035 2.61145 R9 2.02917 -0.00014 0.00000 -0.00008 -0.00008 2.02909 R10 2.02913 0.00040 0.00000 0.00158 0.00158 2.03071 R11 2.62180 -0.00468 0.00000 -0.01036 -0.01035 2.61145 R12 2.61654 -0.00472 0.00000 -0.00334 -0.00334 2.61320 R13 2.03614 -0.00113 0.00000 0.00171 0.00171 2.03785 R14 2.02895 -0.00008 0.00000 0.00017 0.00017 2.02912 R15 2.02817 0.00059 0.00000 0.00222 0.00222 2.03039 R16 2.03614 -0.00113 0.00000 0.00171 0.00171 2.03785 A1 2.00579 0.00011 0.00000 -0.00912 -0.00990 1.99589 A2 1.59371 0.00014 0.00000 0.02499 0.02503 1.61874 A3 2.07334 -0.00031 0.00000 -0.00687 -0.00766 2.06568 A4 1.74474 0.00158 0.00000 0.01840 0.01855 1.76329 A5 2.09999 -0.00093 0.00000 -0.01429 -0.01493 2.08506 A6 1.79462 0.00066 0.00000 0.02024 0.02030 1.81492 A7 2.00413 0.00019 0.00000 -0.00524 -0.00567 1.99847 A8 1.61178 -0.00046 0.00000 0.01351 0.01352 1.62530 A9 2.07177 -0.00015 0.00000 -0.00466 -0.00506 2.06671 A10 1.73611 0.00182 0.00000 0.01751 0.01762 1.75373 A11 2.09853 -0.00121 0.00000 -0.01316 -0.01359 2.08494 A12 1.79559 0.00106 0.00000 0.01642 0.01650 1.81209 A13 1.73611 0.00182 0.00000 0.01751 0.01762 1.75373 A14 1.61178 -0.00046 0.00000 0.01351 0.01352 1.62530 A15 1.79559 0.00106 0.00000 0.01642 0.01650 1.81209 A16 2.00413 0.00019 0.00000 -0.00524 -0.00567 1.99847 A17 2.09853 -0.00121 0.00000 -0.01316 -0.01359 2.08494 A18 2.07177 -0.00015 0.00000 -0.00466 -0.00506 2.06671 A19 2.10749 0.00044 0.00000 -0.01425 -0.01428 2.09322 A20 2.05231 -0.00054 0.00000 0.00420 0.00417 2.05647 A21 2.05145 -0.00010 0.00000 0.00523 0.00519 2.05664 A22 1.79462 0.00066 0.00000 0.02024 0.02030 1.81492 A23 1.74474 0.00158 0.00000 0.01840 0.01855 1.76329 A24 1.59371 0.00014 0.00000 0.02499 0.02503 1.61874 A25 2.09999 -0.00093 0.00000 -0.01429 -0.01493 2.08506 A26 2.07334 -0.00031 0.00000 -0.00687 -0.00766 2.06568 A27 2.00579 0.00011 0.00000 -0.00912 -0.00990 1.99589 A28 2.10749 0.00044 0.00000 -0.01425 -0.01428 2.09322 A29 2.05145 -0.00010 0.00000 0.00523 0.00519 2.05664 A30 2.05231 -0.00054 0.00000 0.00420 0.00417 2.05647 D1 2.09361 -0.00018 0.00000 0.00296 0.00304 2.09665 D2 -2.01751 -0.00032 0.00000 0.00216 0.00222 -2.01529 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.17207 0.00014 0.00000 0.00080 0.00082 -2.17125 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01751 0.00032 0.00000 -0.00216 -0.00222 2.01529 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17207 -0.00014 0.00000 -0.00080 -0.00082 2.17125 D9 -2.09361 0.00018 0.00000 -0.00296 -0.00304 -2.09665 D10 -0.56561 -0.00252 0.00000 -0.06815 -0.06794 -0.63355 D11 2.98383 -0.00185 0.00000 -0.05626 -0.05604 2.92779 D12 3.07410 -0.00006 0.00000 0.00189 0.00164 3.07574 D13 0.34035 0.00062 0.00000 0.01378 0.01354 0.35389 D14 1.15771 -0.00207 0.00000 -0.02877 -0.02873 1.12898 D15 -1.57604 -0.00139 0.00000 -0.01687 -0.01683 -1.59288 D16 2.01851 0.00032 0.00000 -0.00039 -0.00044 2.01807 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09724 0.00010 0.00000 -0.00200 -0.00199 -2.09923 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01851 -0.00032 0.00000 0.00039 0.00044 -2.01807 D21 2.16743 -0.00023 0.00000 -0.00161 -0.00155 2.16588 D22 -2.16743 0.00023 0.00000 0.00161 0.00155 -2.16588 D23 2.09724 -0.00010 0.00000 0.00200 0.00199 2.09923 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.58659 0.00189 0.00000 0.05504 0.05493 0.64152 D26 -2.96304 0.00131 0.00000 0.04337 0.04327 -2.91978 D27 -3.06390 -0.00060 0.00000 0.00346 0.00361 -3.06029 D28 -0.33035 -0.00118 0.00000 -0.00821 -0.00805 -0.33840 D29 -1.15821 0.00185 0.00000 0.03076 0.03071 -1.12749 D30 1.57535 0.00128 0.00000 0.01909 0.01905 1.59440 D31 1.15821 -0.00185 0.00000 -0.03076 -0.03071 1.12749 D32 -1.57535 -0.00128 0.00000 -0.01909 -0.01905 -1.59440 D33 3.06390 0.00060 0.00000 -0.00346 -0.00361 3.06029 D34 0.33035 0.00118 0.00000 0.00821 0.00805 0.33840 D35 -0.58659 -0.00189 0.00000 -0.05504 -0.05493 -0.64152 D36 2.96304 -0.00131 0.00000 -0.04337 -0.04327 2.91978 D37 -1.15771 0.00207 0.00000 0.02877 0.02873 -1.12898 D38 -3.07410 0.00006 0.00000 -0.00189 -0.00164 -3.07574 D39 0.56561 0.00252 0.00000 0.06815 0.06794 0.63355 D40 1.57604 0.00139 0.00000 0.01687 0.01683 1.59288 D41 -0.34035 -0.00062 0.00000 -0.01378 -0.01354 -0.35389 D42 -2.98383 0.00185 0.00000 0.05626 0.05604 -2.92779 Item Value Threshold Converged? Maximum Force 0.007539 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.072919 0.001800 NO RMS Displacement 0.019316 0.001200 NO Predicted change in Energy=-7.387347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649690 2.705014 0.051910 2 1 0 -0.053004 2.902532 -0.736520 3 1 0 1.063749 3.585115 0.506820 4 6 0 0.863443 0.394093 -0.533759 5 1 0 0.177008 0.473413 -1.356738 6 1 0 1.437012 -0.513495 -0.518134 7 6 0 -0.658687 -0.090912 0.838912 8 1 0 -0.367435 -1.088456 1.109132 9 1 0 -1.429736 -0.038552 0.092238 10 6 0 -0.586676 0.916999 1.781584 11 6 0 -0.866619 2.221864 1.419331 12 1 0 0.043450 0.757412 2.642040 13 1 0 -0.749458 3.007363 2.141985 14 1 0 -1.643739 2.395668 0.698019 15 6 0 1.412732 1.554081 -0.021500 16 1 0 2.248303 1.459956 0.653684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074437 0.000000 3 H 1.073762 1.805256 0.000000 4 C 2.393544 2.678294 3.362372 0.000000 5 H 2.681000 2.517578 3.733878 1.074607 0.000000 6 H 3.362087 3.733240 4.241280 1.073751 1.806890 7 C 3.185659 3.436502 4.073112 2.106261 2.416138 8 H 4.067269 4.408320 4.924767 2.532213 2.969236 9 H 3.442789 3.351449 4.418179 2.416138 2.223345 10 C 2.778015 3.250845 3.386409 2.781562 3.260221 11 C 2.098205 2.402700 2.533268 3.185659 3.442789 12 H 3.296886 4.003188 3.687286 3.300014 4.011075 13 H 2.533268 2.963415 2.509040 4.073112 4.418179 14 H 2.402700 2.201193 2.963415 3.436502 3.351449 15 C 1.382848 2.116119 2.127442 1.381919 2.116062 16 H 2.113732 3.051182 2.437424 2.112800 3.050464 6 7 8 9 10 6 H 0.000000 7 C 2.532213 0.000000 8 H 2.496919 1.073751 0.000000 9 H 2.969236 1.074607 1.806890 0.000000 10 C 3.380877 1.381919 2.126524 2.116062 0.000000 11 C 4.067269 2.393544 3.362087 2.681000 1.382848 12 H 3.680207 2.112800 2.434309 3.050464 1.078384 13 H 4.924767 3.362372 4.241280 3.733878 2.127442 14 H 4.408320 2.678294 3.733240 2.517578 2.116119 15 C 2.126524 2.781562 3.380877 3.260221 2.766698 16 H 2.434309 3.300014 3.680207 4.011075 3.099043 11 12 13 14 15 11 C 0.000000 12 H 2.113732 0.000000 13 H 1.073762 2.437424 0.000000 14 H 1.074437 3.051182 1.805256 0.000000 15 C 2.778015 3.099043 3.386409 3.250845 0.000000 16 H 3.296886 3.050985 3.687286 4.003188 1.078384 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182307 1.196840 1.049102 2 1 0 1.253795 1.257462 1.100596 3 1 0 -0.323906 2.121240 1.254520 4 6 0 0.182307 -1.196701 1.053131 5 1 0 1.253443 -1.260092 1.111672 6 1 0 -0.329796 -2.120031 1.248460 7 6 0 0.182307 -1.196701 -1.053131 8 1 0 -0.329796 -2.120031 -1.248460 9 1 0 1.253443 -1.260092 -1.111672 10 6 0 -0.424606 0.000091 -1.383349 11 6 0 0.182307 1.196840 -1.049102 12 1 0 -1.493580 0.000044 -1.525492 13 1 0 -0.323906 2.121240 -1.254520 14 1 0 1.253795 1.257462 -1.100596 15 6 0 -0.424606 0.000091 1.383349 16 1 0 -1.493580 0.000044 1.525492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5758860 3.8264150 2.4278043 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.9843928827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602219163 A.U. after 11 cycles Convg = 0.7357D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002848026 0.003751310 -0.000067284 2 1 -0.000462227 -0.000028223 0.000069054 3 1 0.000037947 0.000507331 0.000297676 4 6 0.004595596 -0.001831705 -0.001845749 5 1 -0.001047734 -0.000393075 0.000731294 6 1 0.000260408 -0.000433396 -0.000461510 7 6 -0.001333482 -0.003720919 0.003501146 8 1 -0.000302063 -0.000612619 0.000045731 9 1 0.000866284 0.000216799 -0.000994784 10 6 0.001382654 0.000147857 -0.003048307 11 6 -0.001438615 0.002385435 0.003798446 12 1 -0.002037115 0.000057107 -0.000705063 13 1 0.000109857 0.000530244 0.000232826 14 1 0.000095008 0.000149332 -0.000433465 15 6 -0.002982067 -0.001242897 0.000887836 16 1 -0.000592477 0.000517419 -0.002007849 ------------------------------------------------------------------- Cartesian Forces: Max 0.004595596 RMS 0.001692728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004964177 RMS 0.001210556 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15079 0.00586 0.00984 0.01386 0.02026 Eigenvalues --- 0.02887 0.04237 0.04541 0.05332 0.06089 Eigenvalues --- 0.06161 0.06475 0.06681 0.06939 0.07162 Eigenvalues --- 0.07903 0.08108 0.08258 0.08285 0.08601 Eigenvalues --- 0.09778 0.09935 0.14673 0.14673 0.16080 Eigenvalues --- 0.18398 0.19166 0.31060 0.34338 0.34341 Eigenvalues --- 0.34341 0.34354 0.34534 0.34536 0.34536 Eigenvalues --- 0.34553 0.34598 0.38530 0.39397 0.40507 Eigenvalues --- 0.41210 0.499841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R8 1 0.61106 -0.57643 -0.18225 -0.18225 0.15988 R11 D34 D28 D38 D12 1 0.15988 0.11432 -0.11432 0.11291 -0.11291 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00209 0.00172 -0.00035 -0.15079 2 R2 -0.00187 -0.00122 0.00000 0.00586 3 R3 -0.48560 0.61106 -0.00112 0.00984 4 R4 0.03000 -0.18225 0.00000 0.01386 5 R5 -0.00662 0.00020 0.00000 0.02026 6 R6 -0.00724 0.00164 0.00065 0.02887 7 R7 0.32124 -0.57643 0.00000 0.04237 8 R8 -0.04698 0.15988 -0.00074 0.04541 9 R9 -0.00724 0.00164 0.00000 0.05332 10 R10 -0.00662 0.00020 -0.00067 0.06089 11 R11 -0.04698 0.15988 0.00000 0.06161 12 R12 0.03000 -0.18225 0.00000 0.06475 13 R13 -0.00314 -0.00575 0.00000 0.06681 14 R14 -0.00187 -0.00122 0.00009 0.06939 15 R15 -0.00209 0.00172 0.00065 0.07162 16 R16 -0.00314 -0.00575 0.00000 0.07903 17 A1 -0.02330 0.00723 0.00005 0.08108 18 A2 -0.00239 -0.03026 0.00000 0.08258 19 A3 -0.01737 0.02869 -0.00068 0.08285 20 A4 -0.00961 0.00576 0.00000 0.08601 21 A5 -0.04849 0.03136 -0.00118 0.09778 22 A6 0.16948 -0.09702 -0.00006 0.09935 23 A7 -0.01103 -0.00351 0.00000 0.14673 24 A8 0.02635 0.01573 -0.00004 0.14673 25 A9 0.00047 -0.03276 0.00000 0.16080 26 A10 -0.03341 0.00648 -0.00243 0.18398 27 A11 0.00450 -0.03341 0.00000 0.19166 28 A12 0.01767 0.10469 0.00547 0.31060 29 A13 -0.03341 0.00648 0.00051 0.34338 30 A14 0.02635 0.01573 0.00000 0.34341 31 A15 0.01767 0.10469 0.00000 0.34341 32 A16 -0.01103 -0.00351 0.00036 0.34354 33 A17 0.00450 -0.03341 0.00018 0.34534 34 A18 0.00047 -0.03276 0.00000 0.34536 35 A19 -0.01915 0.01190 0.00000 0.34536 36 A20 -0.01671 0.00192 0.00060 0.34553 37 A21 -0.02443 -0.01645 0.00000 0.34598 38 A22 0.16948 -0.09702 0.00000 0.38530 39 A23 -0.00961 0.00576 0.00780 0.39397 40 A24 -0.00239 -0.03026 0.00000 0.40507 41 A25 -0.04849 0.03136 0.00498 0.41210 42 A26 -0.01737 0.02869 -0.00129 0.49984 43 A27 -0.02330 0.00723 0.000001000.00000 44 A28 -0.01915 0.01190 0.000001000.00000 45 A29 -0.02443 -0.01645 0.000001000.00000 46 A30 -0.01671 0.00192 0.000001000.00000 47 D1 0.01491 0.00116 0.000001000.00000 48 D2 0.02596 -0.00106 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.01104 0.00222 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02596 0.00106 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01104 -0.00222 0.000001000.00000 55 D9 -0.01491 -0.00116 0.000001000.00000 56 D10 -0.23230 0.01677 0.000001000.00000 57 D11 -0.07204 0.02327 0.000001000.00000 58 D12 -0.05620 -0.11291 0.000001000.00000 59 D13 0.10407 -0.10640 0.000001000.00000 60 D14 -0.14001 -0.06703 0.000001000.00000 61 D15 0.02026 -0.06052 0.000001000.00000 62 D16 -0.01023 0.00099 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.01249 0.00777 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.01023 -0.00099 0.000001000.00000 67 D21 -0.00226 0.00678 0.000001000.00000 68 D22 0.00226 -0.00678 0.000001000.00000 69 D23 0.01249 -0.00777 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.26144 0.03153 0.000001000.00000 72 D26 0.09937 0.02070 0.000001000.00000 73 D27 0.24631 -0.10349 0.000001000.00000 74 D28 0.08424 -0.11432 0.000001000.00000 75 D29 0.21922 -0.03838 0.000001000.00000 76 D30 0.05716 -0.04922 0.000001000.00000 77 D31 -0.21922 0.03838 0.000001000.00000 78 D32 -0.05716 0.04922 0.000001000.00000 79 D33 -0.24631 0.10349 0.000001000.00000 80 D34 -0.08424 0.11432 0.000001000.00000 81 D35 -0.26144 -0.03153 0.000001000.00000 82 D36 -0.09937 -0.02070 0.000001000.00000 83 D37 0.14001 0.06703 0.000001000.00000 84 D38 0.05620 0.11291 0.000001000.00000 85 D39 0.23230 -0.01677 0.000001000.00000 86 D40 -0.02026 0.06052 0.000001000.00000 87 D41 -0.10407 0.10640 0.000001000.00000 88 D42 0.07204 -0.02327 0.000001000.00000 RFO step: Lambda0=8.102569334D-07 Lambda=-5.27620647D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01538673 RMS(Int)= 0.00015728 Iteration 2 RMS(Cart)= 0.00015969 RMS(Int)= 0.00004021 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004021 ClnCor: largest displacement from symmetrization is 2.39D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 0.00025 0.00000 0.00143 0.00143 2.03182 R2 2.02912 0.00056 0.00000 0.00218 0.00218 2.03130 R3 3.96503 0.00153 0.00000 -0.02627 -0.02627 3.93876 R4 2.61320 0.00257 0.00000 0.00748 0.00748 2.62068 R5 2.03071 0.00008 0.00000 0.00065 0.00065 2.03136 R6 2.02909 0.00050 0.00000 0.00195 0.00195 2.03104 R7 3.98026 0.00215 0.00000 -0.02686 -0.02686 3.95340 R8 2.61145 0.00182 0.00000 0.00759 0.00759 2.61904 R9 2.02909 0.00050 0.00000 0.00195 0.00195 2.03104 R10 2.03071 0.00008 0.00000 0.00065 0.00065 2.03136 R11 2.61145 0.00182 0.00000 0.00759 0.00759 2.61904 R12 2.61320 0.00257 0.00000 0.00748 0.00748 2.62068 R13 2.03785 -0.00176 0.00000 -0.00370 -0.00370 2.03415 R14 2.02912 0.00056 0.00000 0.00218 0.00218 2.03130 R15 2.03039 0.00025 0.00000 0.00143 0.00143 2.03182 R16 2.03785 -0.00176 0.00000 -0.00370 -0.00370 2.03415 A1 1.99589 -0.00007 0.00000 -0.00560 -0.00567 1.99021 A2 1.61874 -0.00056 0.00000 0.00515 0.00518 1.62392 A3 2.06568 0.00015 0.00000 -0.00143 -0.00145 2.06422 A4 1.76329 0.00083 0.00000 0.00972 0.00978 1.77307 A5 2.08506 0.00025 0.00000 -0.00205 -0.00208 2.08298 A6 1.81492 -0.00089 0.00000 0.00169 0.00158 1.81651 A7 1.99847 -0.00014 0.00000 -0.00366 -0.00362 1.99485 A8 1.62530 -0.00112 0.00000 -0.01127 -0.01124 1.61406 A9 2.06671 0.00042 0.00000 -0.00046 -0.00046 2.06624 A10 1.75373 0.00113 0.00000 0.01404 0.01407 1.76779 A11 2.08494 0.00021 0.00000 0.00120 0.00115 2.08609 A12 1.81209 -0.00094 0.00000 0.00181 0.00169 1.81378 A13 1.75373 0.00113 0.00000 0.01404 0.01407 1.76779 A14 1.62530 -0.00112 0.00000 -0.01127 -0.01124 1.61406 A15 1.81209 -0.00094 0.00000 0.00181 0.00169 1.81378 A16 1.99847 -0.00014 0.00000 -0.00366 -0.00362 1.99485 A17 2.08494 0.00021 0.00000 0.00120 0.00115 2.08609 A18 2.06671 0.00042 0.00000 -0.00046 -0.00046 2.06624 A19 2.09322 0.00496 0.00000 0.02009 0.01998 2.11319 A20 2.05647 -0.00233 0.00000 -0.00564 -0.00567 2.05080 A21 2.05664 -0.00226 0.00000 -0.00759 -0.00764 2.04900 A22 1.81492 -0.00089 0.00000 0.00169 0.00158 1.81651 A23 1.76329 0.00083 0.00000 0.00972 0.00978 1.77307 A24 1.61874 -0.00056 0.00000 0.00515 0.00518 1.62392 A25 2.08506 0.00025 0.00000 -0.00205 -0.00208 2.08298 A26 2.06568 0.00015 0.00000 -0.00143 -0.00145 2.06422 A27 1.99589 -0.00007 0.00000 -0.00560 -0.00567 1.99021 A28 2.09322 0.00496 0.00000 0.02009 0.01998 2.11319 A29 2.05664 -0.00226 0.00000 -0.00759 -0.00764 2.04900 A30 2.05647 -0.00233 0.00000 -0.00564 -0.00567 2.05080 D1 2.09665 -0.00020 0.00000 0.00046 0.00045 2.09710 D2 -2.01529 0.00009 0.00000 0.00312 0.00310 -2.01219 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.17125 -0.00028 0.00000 -0.00265 -0.00265 -2.17390 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01529 -0.00009 0.00000 -0.00312 -0.00310 2.01219 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17125 0.00028 0.00000 0.00265 0.00265 2.17390 D9 -2.09665 0.00020 0.00000 -0.00046 -0.00045 -2.09710 D10 -0.63355 0.00028 0.00000 -0.02124 -0.02123 -0.65477 D11 2.92779 -0.00008 0.00000 -0.03749 -0.03745 2.89033 D12 3.07574 -0.00032 0.00000 -0.00226 -0.00231 3.07343 D13 0.35389 -0.00068 0.00000 -0.01852 -0.01854 0.33535 D14 1.12898 -0.00085 0.00000 -0.01460 -0.01463 1.11435 D15 -1.59288 -0.00122 0.00000 -0.03085 -0.03085 -1.62373 D16 2.01807 -0.00024 0.00000 -0.00428 -0.00433 2.01374 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09923 0.00010 0.00000 0.00368 0.00368 -2.09555 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01807 0.00024 0.00000 0.00428 0.00433 -2.01374 D21 2.16588 0.00034 0.00000 0.00796 0.00801 2.17389 D22 -2.16588 -0.00034 0.00000 -0.00796 -0.00801 -2.17389 D23 2.09923 -0.00010 0.00000 -0.00368 -0.00368 2.09555 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.64152 -0.00087 0.00000 0.00198 0.00198 0.64349 D26 -2.91978 -0.00050 0.00000 0.01777 0.01776 -2.90201 D27 -3.06029 0.00002 0.00000 -0.00480 -0.00477 -3.06507 D28 -0.33840 0.00040 0.00000 0.01100 0.01102 -0.32739 D29 -1.12749 0.00087 0.00000 0.01449 0.01452 -1.11297 D30 1.59440 0.00125 0.00000 0.03029 0.03031 1.62471 D31 1.12749 -0.00087 0.00000 -0.01449 -0.01452 1.11297 D32 -1.59440 -0.00125 0.00000 -0.03029 -0.03031 -1.62471 D33 3.06029 -0.00002 0.00000 0.00480 0.00477 3.06507 D34 0.33840 -0.00040 0.00000 -0.01100 -0.01102 0.32739 D35 -0.64152 0.00087 0.00000 -0.00198 -0.00198 -0.64349 D36 2.91978 0.00050 0.00000 -0.01777 -0.01776 2.90201 D37 -1.12898 0.00085 0.00000 0.01460 0.01463 -1.11435 D38 -3.07574 0.00032 0.00000 0.00226 0.00231 -3.07343 D39 0.63355 -0.00028 0.00000 0.02124 0.02123 0.65477 D40 1.59288 0.00122 0.00000 0.03085 0.03085 1.62373 D41 -0.35389 0.00068 0.00000 0.01852 0.01854 -0.33535 D42 -2.92779 0.00008 0.00000 0.03749 0.03745 -2.89033 Item Value Threshold Converged? Maximum Force 0.004964 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.053939 0.001800 NO RMS Displacement 0.015342 0.001200 NO Predicted change in Energy=-2.675121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644951 2.712638 0.060016 2 1 0 -0.054597 2.923740 -0.728721 3 1 0 1.072328 3.589140 0.512272 4 6 0 0.861726 0.381515 -0.529204 5 1 0 0.167269 0.448349 -1.346993 6 1 0 1.448355 -0.519003 -0.519668 7 6 0 -0.650134 -0.100217 0.834205 8 1 0 -0.367552 -1.097615 1.117933 9 1 0 -1.411782 -0.054792 0.077009 10 6 0 -0.591145 0.919072 1.771429 11 6 0 -0.861310 2.232690 1.418376 12 1 0 0.014906 0.755792 2.645917 13 1 0 -0.746043 3.009743 2.152096 14 1 0 -1.643380 2.417497 0.704058 15 6 0 1.402676 1.554374 -0.026616 16 1 0 2.253764 1.469171 0.626895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075191 0.000000 3 H 1.074915 1.803547 0.000000 4 C 2.414188 2.709679 3.379036 0.000000 5 H 2.708294 2.561063 3.760394 1.074950 0.000000 6 H 3.380088 3.762319 4.252427 1.074783 1.805940 7 C 3.191985 3.455679 4.084344 2.092049 2.393051 8 H 4.081958 4.436143 4.940218 2.532195 2.958360 9 H 3.448059 3.370876 4.431534 2.393051 2.185024 10 C 2.770153 3.249203 3.388492 2.773574 3.243659 11 C 2.084302 2.395487 2.529810 3.191985 3.448059 12 H 3.303497 4.011609 3.701141 3.307352 4.007625 13 H 2.529810 2.963882 2.516187 4.084344 4.431534 14 H 2.395487 2.198492 2.963882 3.455679 3.370876 15 C 1.386805 2.119377 2.130681 1.385936 2.119650 16 H 2.110886 3.046637 2.429650 2.111239 3.048241 6 7 8 9 10 6 H 0.000000 7 C 2.532195 0.000000 8 H 2.512776 1.074783 0.000000 9 H 2.958360 1.074950 1.805940 0.000000 10 C 3.387734 1.385936 2.131684 2.119650 0.000000 11 C 4.081958 2.414188 3.380088 2.708294 1.386805 12 H 3.701460 2.111239 2.432309 3.048241 1.076424 13 H 4.940218 3.379036 4.252427 3.760394 2.130681 14 H 4.436143 2.709679 3.762319 2.561063 2.119377 15 C 2.131684 2.773574 3.387734 3.243659 2.758966 16 H 2.432309 3.307352 3.701460 4.007625 3.115457 11 12 13 14 15 11 C 0.000000 12 H 2.110886 0.000000 13 H 1.074915 2.429650 0.000000 14 H 1.075191 3.046637 1.803547 0.000000 15 C 2.770153 3.115457 3.388492 3.249203 0.000000 16 H 3.303497 3.098039 3.701141 4.011609 1.076424 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692871 1.004315 1.042151 2 1 0 1.686788 0.598229 1.099246 3 1 0 0.636545 2.055808 1.258093 4 6 0 -0.372570 -1.162047 1.046025 5 1 0 0.556872 -1.700094 1.092512 6 1 0 -1.240624 -1.759866 1.256388 7 6 0 -0.372570 -1.162047 -1.046025 8 1 0 -1.240624 -1.759866 -1.256388 9 1 0 0.556872 -1.700094 -1.092512 10 6 0 -0.372570 0.183175 -1.379483 11 6 0 0.692871 1.004315 -1.042151 12 1 0 -1.325963 0.653267 -1.549019 13 1 0 0.636545 2.055808 -1.258093 14 1 0 1.686788 0.598229 -1.099246 15 6 0 -0.372570 0.183175 1.379483 16 1 0 -1.325963 0.653267 1.549019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5288086 3.8618376 2.4201456 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.7781312580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602343184 A.U. after 14 cycles Convg = 0.1315D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002895507 -0.000021010 -0.002510883 2 1 -0.000648710 -0.000434599 0.000613090 3 1 0.000102244 -0.000569196 0.000269119 4 6 0.004764387 0.003891689 -0.002158446 5 1 -0.000375575 -0.000081656 0.000532321 6 1 0.000088727 0.000497850 0.000255264 7 6 -0.003540369 0.001245500 0.005330856 8 1 0.000070803 0.000492139 0.000271428 9 1 0.000545306 0.000211769 -0.000298137 10 6 -0.001202728 -0.001345952 -0.001994413 11 6 -0.002486968 -0.001736056 0.002343081 12 1 0.000003622 -0.000144014 -0.000080958 13 1 0.000438382 -0.000462091 -0.000034013 14 1 0.000751005 0.000011400 -0.000649186 15 6 -0.001377143 -0.001401527 -0.001837124 16 1 -0.000028489 -0.000154245 -0.000052000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330856 RMS 0.001665833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004767232 RMS 0.000910688 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15189 0.00590 0.01015 0.01378 0.02007 Eigenvalues --- 0.02998 0.04170 0.04485 0.05325 0.06129 Eigenvalues --- 0.06172 0.06484 0.06720 0.07085 0.07203 Eigenvalues --- 0.07869 0.08182 0.08267 0.08291 0.08645 Eigenvalues --- 0.09828 0.09992 0.14808 0.14812 0.16101 Eigenvalues --- 0.19262 0.19311 0.30881 0.34341 0.34341 Eigenvalues --- 0.34341 0.34361 0.34536 0.34536 0.34537 Eigenvalues --- 0.34564 0.34598 0.38477 0.39605 0.40560 Eigenvalues --- 0.41177 0.507751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R8 1 0.62606 -0.56115 -0.18285 -0.18285 0.15954 R11 D34 D28 D38 D12 1 0.15954 0.11873 -0.11873 0.10903 -0.10903 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00184 0.00108 -0.00153 -0.15189 2 R2 -0.00153 -0.00174 0.00000 0.00590 3 R3 -0.48552 0.62606 0.00012 0.01015 4 R4 0.03072 -0.18285 0.00000 0.01378 5 R5 -0.00645 -0.00001 0.00000 0.02007 6 R6 -0.00690 0.00128 0.00082 0.02998 7 R7 0.31791 -0.56115 0.00000 0.04170 8 R8 -0.04556 0.15954 -0.00047 0.04485 9 R9 -0.00690 0.00128 0.00000 0.05325 10 R10 -0.00645 -0.00001 0.00056 0.06129 11 R11 -0.04556 0.15954 0.00000 0.06172 12 R12 0.03072 -0.18285 0.00000 0.06484 13 R13 -0.00353 -0.00538 0.00000 0.06720 14 R14 -0.00153 -0.00174 0.00054 0.07085 15 R15 -0.00184 0.00108 -0.00054 0.07203 16 R16 -0.00353 -0.00538 0.00000 0.07869 17 A1 -0.02458 0.01191 0.00074 0.08182 18 A2 -0.00087 -0.03415 0.00000 0.08267 19 A3 -0.01837 0.03080 -0.00051 0.08291 20 A4 -0.00682 -0.00180 0.00000 0.08645 21 A5 -0.04975 0.03591 0.00042 0.09828 22 A6 0.16648 -0.10182 0.00061 0.09992 23 A7 -0.01216 -0.00127 0.00000 0.14808 24 A8 0.02759 0.02013 0.00014 0.14812 25 A9 0.00042 -0.03131 0.00000 0.16101 26 A10 -0.03095 -0.00240 0.00379 0.19262 27 A11 0.00476 -0.03218 0.00000 0.19311 28 A12 0.01570 0.09909 0.00101 0.30881 29 A13 -0.03095 -0.00240 0.00000 0.34341 30 A14 0.02759 0.02013 0.00000 0.34341 31 A15 0.01570 0.09909 -0.00009 0.34341 32 A16 -0.01216 -0.00127 -0.00036 0.34361 33 A17 0.00476 -0.03218 0.00000 0.34536 34 A18 0.00042 -0.03131 0.00000 0.34536 35 A19 -0.01652 0.00762 -0.00015 0.34537 36 A20 -0.01644 0.00262 -0.00040 0.34564 37 A21 -0.02378 -0.01547 0.00000 0.34598 38 A22 0.16648 -0.10182 0.00000 0.38477 39 A23 -0.00682 -0.00180 0.00094 0.39605 40 A24 -0.00087 -0.03415 0.00000 0.40560 41 A25 -0.04975 0.03591 0.00055 0.41177 42 A26 -0.01837 0.03080 -0.00711 0.50775 43 A27 -0.02458 0.01191 0.000001000.00000 44 A28 -0.01652 0.00762 0.000001000.00000 45 A29 -0.02378 -0.01547 0.000001000.00000 46 A30 -0.01644 0.00262 0.000001000.00000 47 D1 0.01490 0.00033 0.000001000.00000 48 D2 0.02666 -0.00341 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.01176 0.00374 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02666 0.00341 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01176 -0.00374 0.000001000.00000 55 D9 -0.01490 -0.00033 0.000001000.00000 56 D10 -0.23521 0.03803 0.000001000.00000 57 D11 -0.07589 0.05193 0.000001000.00000 58 D12 -0.05846 -0.10903 0.000001000.00000 59 D13 0.10087 -0.09513 0.000001000.00000 60 D14 -0.14322 -0.05246 0.000001000.00000 61 D15 0.01611 -0.03856 0.000001000.00000 62 D16 -0.01028 0.00321 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.01207 0.00737 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.01028 -0.00321 0.000001000.00000 67 D21 -0.00180 0.00416 0.000001000.00000 68 D22 0.00180 -0.00416 0.000001000.00000 69 D23 0.01207 -0.00737 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.26190 0.02260 0.000001000.00000 72 D26 0.10079 0.00467 0.000001000.00000 73 D27 0.24477 -0.10080 0.000001000.00000 74 D28 0.08366 -0.11873 0.000001000.00000 75 D29 0.21955 -0.04939 0.000001000.00000 76 D30 0.05843 -0.06732 0.000001000.00000 77 D31 -0.21955 0.04939 0.000001000.00000 78 D32 -0.05843 0.06732 0.000001000.00000 79 D33 -0.24477 0.10080 0.000001000.00000 80 D34 -0.08366 0.11873 0.000001000.00000 81 D35 -0.26190 -0.02260 0.000001000.00000 82 D36 -0.10079 -0.00467 0.000001000.00000 83 D37 0.14322 0.05246 0.000001000.00000 84 D38 0.05846 0.10903 0.000001000.00000 85 D39 0.23521 -0.03803 0.000001000.00000 86 D40 -0.01611 0.03856 0.000001000.00000 87 D41 -0.10087 0.09513 0.000001000.00000 88 D42 0.07589 -0.05193 0.000001000.00000 RFO step: Lambda0=1.538655748D-05 Lambda=-2.38506269D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458804 RMS(Int)= 0.00001479 Iteration 2 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03182 -0.00011 0.00000 -0.00039 -0.00039 2.03143 R2 2.03130 -0.00031 0.00000 -0.00091 -0.00091 2.03038 R3 3.93876 0.00273 0.00000 0.02478 0.02478 3.96354 R4 2.62068 -0.00158 0.00000 -0.00410 -0.00410 2.61658 R5 2.03136 -0.00017 0.00000 -0.00042 -0.00042 2.03094 R6 2.03104 -0.00037 0.00000 -0.00094 -0.00094 2.03010 R7 3.95340 0.00477 0.00000 0.01751 0.01752 3.97092 R8 2.61904 -0.00375 0.00000 -0.00406 -0.00406 2.61498 R9 2.03104 -0.00037 0.00000 -0.00094 -0.00094 2.03010 R10 2.03136 -0.00017 0.00000 -0.00042 -0.00042 2.03094 R11 2.61904 -0.00375 0.00000 -0.00406 -0.00406 2.61498 R12 2.62068 -0.00158 0.00000 -0.00410 -0.00410 2.61658 R13 2.03415 -0.00004 0.00000 0.00159 0.00159 2.03573 R14 2.03130 -0.00031 0.00000 -0.00091 -0.00091 2.03038 R15 2.03182 -0.00011 0.00000 -0.00039 -0.00039 2.03143 R16 2.03415 -0.00004 0.00000 0.00159 0.00159 2.03573 A1 1.99021 0.00034 0.00000 0.00358 0.00354 1.99375 A2 1.62392 -0.00100 0.00000 -0.00475 -0.00475 1.61917 A3 2.06422 0.00024 0.00000 0.00367 0.00365 2.06788 A4 1.77307 0.00001 0.00000 -0.00662 -0.00662 1.76645 A5 2.08298 -0.00032 0.00000 0.00003 0.00001 2.08299 A6 1.81651 0.00051 0.00000 -0.00141 -0.00142 1.81509 A7 1.99485 0.00023 0.00000 0.00177 0.00176 1.99661 A8 1.61406 -0.00082 0.00000 -0.00205 -0.00204 1.61201 A9 2.06624 0.00023 0.00000 0.00124 0.00124 2.06748 A10 1.76779 0.00031 0.00000 -0.00305 -0.00305 1.76474 A11 2.08609 -0.00035 0.00000 -0.00020 -0.00020 2.08589 A12 1.81378 0.00032 0.00000 0.00001 0.00000 1.81379 A13 1.76779 0.00031 0.00000 -0.00305 -0.00305 1.76474 A14 1.61406 -0.00082 0.00000 -0.00205 -0.00204 1.61201 A15 1.81378 0.00032 0.00000 0.00001 0.00000 1.81379 A16 1.99485 0.00023 0.00000 0.00177 0.00176 1.99661 A17 2.08609 -0.00035 0.00000 -0.00020 -0.00020 2.08589 A18 2.06624 0.00023 0.00000 0.00124 0.00124 2.06748 A19 2.11319 -0.00042 0.00000 -0.00575 -0.00576 2.10744 A20 2.05080 0.00002 0.00000 0.00327 0.00327 2.05407 A21 2.04900 0.00028 0.00000 0.00345 0.00346 2.05246 A22 1.81651 0.00051 0.00000 -0.00141 -0.00142 1.81509 A23 1.77307 0.00001 0.00000 -0.00662 -0.00662 1.76645 A24 1.62392 -0.00100 0.00000 -0.00475 -0.00475 1.61917 A25 2.08298 -0.00032 0.00000 0.00003 0.00001 2.08299 A26 2.06422 0.00024 0.00000 0.00367 0.00365 2.06788 A27 1.99021 0.00034 0.00000 0.00358 0.00354 1.99375 A28 2.11319 -0.00042 0.00000 -0.00575 -0.00576 2.10744 A29 2.04900 0.00028 0.00000 0.00345 0.00346 2.05246 A30 2.05080 0.00002 0.00000 0.00327 0.00327 2.05407 D1 2.09710 0.00004 0.00000 0.00204 0.00203 2.09913 D2 -2.01219 -0.00010 0.00000 -0.00147 -0.00147 -2.01366 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.17390 0.00014 0.00000 0.00351 0.00351 -2.17039 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01219 0.00010 0.00000 0.00147 0.00147 2.01366 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17390 -0.00014 0.00000 -0.00351 -0.00351 2.17039 D9 -2.09710 -0.00004 0.00000 -0.00204 -0.00203 -2.09913 D10 -0.65477 0.00022 0.00000 0.00959 0.00960 -0.64518 D11 2.89033 0.00053 0.00000 0.00609 0.00610 2.89644 D12 3.07343 -0.00036 0.00000 -0.00486 -0.00488 3.06855 D13 0.33535 -0.00005 0.00000 -0.00836 -0.00837 0.32698 D14 1.11435 -0.00058 0.00000 0.00441 0.00440 1.11875 D15 -1.62373 -0.00027 0.00000 0.00091 0.00091 -1.62282 D16 2.01374 0.00008 0.00000 0.00089 0.00089 2.01464 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09555 -0.00004 0.00000 -0.00067 -0.00066 -2.09621 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01374 -0.00008 0.00000 -0.00089 -0.00089 -2.01464 D21 2.17389 -0.00012 0.00000 -0.00155 -0.00156 2.17233 D22 -2.17389 0.00012 0.00000 0.00155 0.00156 -2.17233 D23 2.09555 0.00004 0.00000 0.00067 0.00066 2.09621 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.64349 -0.00003 0.00000 -0.00711 -0.00711 0.63638 D26 -2.90201 -0.00028 0.00000 -0.00357 -0.00357 -2.90559 D27 -3.06507 0.00024 0.00000 -0.00121 -0.00120 -3.06627 D28 -0.32739 -0.00001 0.00000 0.00233 0.00233 -0.32506 D29 -1.11297 0.00068 0.00000 -0.00512 -0.00512 -1.11809 D30 1.62471 0.00042 0.00000 -0.00158 -0.00158 1.62313 D31 1.11297 -0.00068 0.00000 0.00512 0.00512 1.11809 D32 -1.62471 -0.00042 0.00000 0.00158 0.00158 -1.62313 D33 3.06507 -0.00024 0.00000 0.00121 0.00120 3.06627 D34 0.32739 0.00001 0.00000 -0.00233 -0.00233 0.32506 D35 -0.64349 0.00003 0.00000 0.00711 0.00711 -0.63638 D36 2.90201 0.00028 0.00000 0.00357 0.00357 2.90559 D37 -1.11435 0.00058 0.00000 -0.00441 -0.00440 -1.11875 D38 -3.07343 0.00036 0.00000 0.00486 0.00488 -3.06855 D39 0.65477 -0.00022 0.00000 -0.00959 -0.00960 0.64518 D40 1.62373 0.00027 0.00000 -0.00091 -0.00091 1.62282 D41 -0.33535 0.00005 0.00000 0.00836 0.00837 -0.32698 D42 -2.89033 -0.00053 0.00000 -0.00609 -0.00610 -2.89644 Item Value Threshold Converged? Maximum Force 0.004767 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.013253 0.001800 NO RMS Displacement 0.004591 0.001200 NO Predicted change in Energy=-1.118097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649188 2.710467 0.053886 2 1 0 -0.054005 2.918437 -0.732159 3 1 0 1.071397 3.586342 0.511038 4 6 0 0.864514 0.386222 -0.531561 5 1 0 0.168163 0.455362 -1.347254 6 1 0 1.447751 -0.515896 -0.521269 7 6 0 -0.654045 -0.097644 0.837889 8 1 0 -0.370067 -1.095117 1.118055 9 1 0 -1.414402 -0.048899 0.079917 10 6 0 -0.592193 0.917649 1.776087 11 6 0 -0.866550 2.227500 1.420792 12 1 0 0.014976 0.754571 2.650871 13 1 0 -0.746234 3.007180 2.150193 14 1 0 -1.644880 2.411528 0.702507 15 6 0 1.407584 1.554849 -0.027330 16 1 0 2.258834 1.469543 0.627341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074987 0.000000 3 H 1.074432 1.805038 0.000000 4 C 2.406497 2.701115 3.372029 0.000000 5 H 2.698162 2.548418 3.751281 1.074728 0.000000 6 H 3.373118 3.754249 4.246841 1.074285 1.806360 7 C 3.193520 3.452802 4.081144 2.101319 2.399311 8 H 4.080908 4.430779 4.935823 2.537674 2.961659 9 H 3.445748 3.363811 4.424933 2.399311 2.189887 10 C 2.778705 3.253320 3.389661 2.780225 3.247632 11 C 2.097415 2.402669 2.535694 3.193520 3.445748 12 H 3.312414 4.016461 3.703220 3.314403 4.012231 13 H 2.535694 2.965638 2.515162 4.081144 4.424933 14 H 2.402669 2.201387 2.965638 3.452802 3.363811 15 C 1.384635 2.119527 2.128338 1.383786 2.118309 16 H 2.111801 3.049057 2.429890 2.112052 3.049342 6 7 8 9 10 6 H 0.000000 7 C 2.537674 0.000000 8 H 2.515421 1.074285 0.000000 9 H 2.961659 1.074728 1.806360 0.000000 10 C 3.390320 1.383786 2.129220 2.118309 0.000000 11 C 4.080908 2.406497 3.373118 2.698162 1.384635 12 H 3.705321 2.112052 2.432926 3.049342 1.077263 13 H 4.935823 3.372029 4.246841 3.751281 2.128338 14 H 4.430779 2.701115 3.754249 2.548418 2.119527 15 C 2.129220 2.780225 3.390320 3.247632 2.767209 16 H 2.432926 3.314403 3.705321 4.012231 3.122909 11 12 13 14 15 11 C 0.000000 12 H 2.111801 0.000000 13 H 1.074432 2.429890 0.000000 14 H 1.074987 3.049057 1.805038 0.000000 15 C 2.778705 3.122909 3.389661 3.253320 0.000000 16 H 3.312414 3.104957 3.703220 4.016461 1.077263 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695876 0.997832 1.048708 2 1 0 1.687684 0.586480 1.100693 3 1 0 0.643509 2.050464 1.257581 4 6 0 -0.374249 -1.157640 1.050659 5 1 0 0.554724 -1.696239 1.094944 6 1 0 -1.243354 -1.754192 1.257710 7 6 0 -0.374249 -1.157640 -1.050659 8 1 0 -1.243354 -1.754192 -1.257710 9 1 0 0.554724 -1.696239 -1.094944 10 6 0 -0.374249 0.185494 -1.383605 11 6 0 0.695876 0.997832 -1.048708 12 1 0 -1.326835 0.659369 -1.552478 13 1 0 0.643509 2.050464 -1.257581 14 1 0 1.687684 0.586480 -1.100693 15 6 0 -0.374249 0.185494 1.383605 16 1 0 -1.326835 0.659369 1.552478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476063 3.8332823 2.4164347 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 229.7067936779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602499830 A.U. after 10 cycles Convg = 0.8995D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002694164 0.001415762 -0.001185406 2 1 -0.000527724 -0.000451403 0.000568259 3 1 0.000080136 -0.000026054 0.000033364 4 6 0.003921621 0.001070138 -0.001904313 5 1 -0.000388147 -0.000105416 0.000428697 6 1 0.000130532 0.000053555 0.000008850 7 6 -0.002324430 -0.000920075 0.003728431 8 1 -0.000015296 0.000007089 0.000140360 9 1 0.000456165 0.000163611 -0.000332711 10 6 -0.000350576 -0.000339765 -0.001885672 11 6 -0.001707666 0.000013184 0.002784204 12 1 -0.000477259 0.000002727 -0.000647446 13 1 0.000036532 -0.000039948 0.000072687 14 1 0.000708985 -0.000057343 -0.000547016 15 6 -0.001647512 -0.000753015 -0.000716084 16 1 -0.000589524 -0.000033045 -0.000546204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921621 RMS 0.001232186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003175161 RMS 0.000599054 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14414 0.00587 0.01078 0.01381 0.01715 Eigenvalues --- 0.02005 0.04180 0.04497 0.05317 0.06166 Eigenvalues --- 0.06181 0.06469 0.06694 0.06764 0.07143 Eigenvalues --- 0.07875 0.07911 0.08253 0.08273 0.08642 Eigenvalues --- 0.09803 0.09882 0.14807 0.14809 0.16085 Eigenvalues --- 0.17991 0.19260 0.29369 0.34338 0.34341 Eigenvalues --- 0.34341 0.34369 0.34533 0.34536 0.34536 Eigenvalues --- 0.34568 0.34598 0.38514 0.38625 0.40549 Eigenvalues --- 0.40758 0.483761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R11 1 0.59577 -0.59205 -0.18185 -0.18185 0.15856 R8 D28 D34 A12 A15 1 0.15856 -0.14165 0.14165 0.10584 0.10584 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00194 0.00129 -0.00095 -0.14414 2 R2 -0.00169 -0.00093 0.00000 0.00587 3 R3 -0.48499 0.59577 0.00185 0.01078 4 R4 0.03028 -0.18185 0.00000 0.01381 5 R5 -0.00657 0.00028 -0.00135 0.01715 6 R6 -0.00709 0.00203 0.00000 0.02005 7 R7 0.32021 -0.59205 0.00000 0.04180 8 R8 -0.04633 0.15856 -0.00046 0.04497 9 R9 -0.00709 0.00203 0.00000 0.05317 10 R10 -0.00657 0.00028 0.00036 0.06166 11 R11 -0.04633 0.15856 0.00000 0.06181 12 R12 0.03028 -0.18185 0.00000 0.06469 13 R13 -0.00338 -0.00909 0.00000 0.06694 14 R14 -0.00169 -0.00093 -0.00067 0.06764 15 R15 -0.00194 0.00129 -0.00007 0.07143 16 R16 -0.00338 -0.00909 0.00000 0.07875 17 A1 -0.02372 0.00364 0.00055 0.07911 18 A2 -0.00250 -0.02840 -0.00009 0.08253 19 A3 -0.01719 0.02023 0.00000 0.08273 20 A4 -0.00781 0.01857 0.00000 0.08642 21 A5 -0.04878 0.03482 0.00015 0.09803 22 A6 0.16760 -0.09576 0.00029 0.09882 23 A7 -0.01163 -0.00494 0.00014 0.14807 24 A8 0.02597 0.02907 0.00000 0.14809 25 A9 0.00070 -0.03447 0.00000 0.16085 26 A10 -0.03160 0.00506 0.00183 0.17991 27 A11 0.00486 -0.03709 0.00000 0.19260 28 A12 0.01631 0.10584 0.00275 0.29369 29 A13 -0.03160 0.00506 -0.00018 0.34338 30 A14 0.02597 0.02907 0.00000 0.34341 31 A15 0.01631 0.10584 0.00000 0.34341 32 A16 -0.01163 -0.00494 0.00002 0.34369 33 A17 0.00486 -0.03709 -0.00009 0.34533 34 A18 0.00070 -0.03447 0.00000 0.34536 35 A19 -0.01708 0.01726 0.00000 0.34536 36 A20 -0.01575 -0.00805 -0.00005 0.34568 37 A21 -0.02337 -0.02430 0.00000 0.34598 38 A22 0.16760 -0.09576 0.00000 0.38514 39 A23 -0.00781 0.01857 -0.00322 0.38625 40 A24 -0.00250 -0.02840 0.00000 0.40549 41 A25 -0.04878 0.03482 0.00035 0.40758 42 A26 -0.01719 0.02023 -0.00166 0.48376 43 A27 -0.02372 0.00364 0.000001000.00000 44 A28 -0.01708 0.01726 0.000001000.00000 45 A29 -0.02337 -0.02430 0.000001000.00000 46 A30 -0.01575 -0.00805 0.000001000.00000 47 D1 0.01494 -0.00705 0.000001000.00000 48 D2 0.02620 0.00040 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.01126 -0.00745 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02620 -0.00040 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01126 0.00745 0.000001000.00000 55 D9 -0.01494 0.00705 0.000001000.00000 56 D10 -0.23420 0.01240 0.000001000.00000 57 D11 -0.07563 0.05613 0.000001000.00000 58 D12 -0.05825 -0.09895 0.000001000.00000 59 D13 0.10032 -0.05522 0.000001000.00000 60 D14 -0.14255 -0.07180 0.000001000.00000 61 D15 0.01601 -0.02808 0.000001000.00000 62 D16 -0.01020 0.00251 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.01191 0.00683 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.01020 -0.00251 0.000001000.00000 67 D21 -0.00172 0.00432 0.000001000.00000 68 D22 0.00172 -0.00432 0.000001000.00000 69 D23 0.01191 -0.00683 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.26080 0.05435 0.000001000.00000 72 D26 0.10040 0.00700 0.000001000.00000 73 D27 0.24547 -0.09429 0.000001000.00000 74 D28 0.08507 -0.14165 0.000001000.00000 75 D29 0.21989 -0.03133 0.000001000.00000 76 D30 0.05949 -0.07869 0.000001000.00000 77 D31 -0.21989 0.03133 0.000001000.00000 78 D32 -0.05949 0.07869 0.000001000.00000 79 D33 -0.24547 0.09429 0.000001000.00000 80 D34 -0.08507 0.14165 0.000001000.00000 81 D35 -0.26080 -0.05435 0.000001000.00000 82 D36 -0.10040 -0.00700 0.000001000.00000 83 D37 0.14255 0.07180 0.000001000.00000 84 D38 0.05825 0.09895 0.000001000.00000 85 D39 0.23420 -0.01240 0.000001000.00000 86 D40 -0.01601 0.02808 0.000001000.00000 87 D41 -0.10032 0.05522 0.000001000.00000 88 D42 0.07563 -0.05613 0.000001000.00000 RFO step: Lambda0=6.320099239D-06 Lambda=-5.00805875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00967203 RMS(Int)= 0.00022365 Iteration 2 RMS(Cart)= 0.00019668 RMS(Int)= 0.00016057 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016057 ClnCor: largest displacement from symmetrization is 3.48D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03143 -0.00016 0.00000 -0.00262 -0.00262 2.02881 R2 2.03038 0.00002 0.00000 -0.00085 -0.00085 2.02953 R3 3.96354 0.00191 0.00000 0.08067 0.08066 4.04420 R4 2.61658 -0.00002 0.00000 -0.00442 -0.00443 2.61215 R5 2.03094 -0.00008 0.00000 -0.00102 -0.00102 2.02992 R6 2.03010 0.00003 0.00000 -0.00031 -0.00031 2.02979 R7 3.97092 0.00318 0.00000 0.06847 0.06848 4.03940 R8 2.61498 -0.00100 0.00000 -0.00112 -0.00112 2.61386 R9 2.03010 0.00003 0.00000 -0.00031 -0.00031 2.02979 R10 2.03094 -0.00008 0.00000 -0.00102 -0.00102 2.02992 R11 2.61498 -0.00100 0.00000 -0.00112 -0.00112 2.61386 R12 2.61658 -0.00002 0.00000 -0.00442 -0.00443 2.61215 R13 2.03573 -0.00080 0.00000 -0.00176 -0.00176 2.03397 R14 2.03038 0.00002 0.00000 -0.00085 -0.00085 2.02953 R15 2.03143 -0.00016 0.00000 -0.00262 -0.00262 2.02881 R16 2.03573 -0.00080 0.00000 -0.00176 -0.00176 2.03397 A1 1.99375 0.00015 0.00000 0.01202 0.01149 2.00525 A2 1.61917 -0.00071 0.00000 -0.01808 -0.01801 1.60117 A3 2.06788 0.00011 0.00000 0.00918 0.00866 2.07654 A4 1.76645 0.00033 0.00000 -0.01805 -0.01801 1.74843 A5 2.08299 0.00001 0.00000 0.00848 0.00793 2.09092 A6 1.81509 -0.00013 0.00000 -0.01758 -0.01752 1.79756 A7 1.99661 0.00006 0.00000 0.00537 0.00524 2.00185 A8 1.61201 -0.00058 0.00000 -0.00566 -0.00564 1.60637 A9 2.06748 0.00019 0.00000 0.00540 0.00523 2.07271 A10 1.76474 0.00050 0.00000 -0.00847 -0.00848 1.75627 A11 2.08589 -0.00006 0.00000 0.00549 0.00527 2.09116 A12 1.81379 -0.00028 0.00000 -0.01550 -0.01543 1.79835 A13 1.76474 0.00050 0.00000 -0.00847 -0.00848 1.75627 A14 1.61201 -0.00058 0.00000 -0.00566 -0.00564 1.60637 A15 1.81379 -0.00028 0.00000 -0.01550 -0.01543 1.79835 A16 1.99661 0.00006 0.00000 0.00537 0.00524 2.00185 A17 2.08589 -0.00006 0.00000 0.00549 0.00527 2.09116 A18 2.06748 0.00019 0.00000 0.00540 0.00523 2.07271 A19 2.10744 0.00170 0.00000 0.01126 0.01111 2.11855 A20 2.05407 -0.00090 0.00000 0.00003 -0.00015 2.05392 A21 2.05246 -0.00075 0.00000 -0.00002 -0.00020 2.05226 A22 1.81509 -0.00013 0.00000 -0.01758 -0.01752 1.79756 A23 1.76645 0.00033 0.00000 -0.01805 -0.01801 1.74843 A24 1.61917 -0.00071 0.00000 -0.01808 -0.01801 1.60117 A25 2.08299 0.00001 0.00000 0.00848 0.00793 2.09092 A26 2.06788 0.00011 0.00000 0.00918 0.00866 2.07654 A27 1.99375 0.00015 0.00000 0.01202 0.01149 2.00525 A28 2.10744 0.00170 0.00000 0.01126 0.01111 2.11855 A29 2.05246 -0.00075 0.00000 -0.00002 -0.00020 2.05226 A30 2.05407 -0.00090 0.00000 0.00003 -0.00015 2.05392 D1 2.09913 -0.00013 0.00000 0.00037 0.00038 2.09951 D2 -2.01366 -0.00003 0.00000 -0.00534 -0.00528 -2.01894 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.17039 -0.00010 0.00000 0.00571 0.00566 -2.16473 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01366 0.00003 0.00000 0.00534 0.00528 2.01894 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17039 0.00010 0.00000 -0.00571 -0.00566 2.16473 D9 -2.09913 0.00013 0.00000 -0.00037 -0.00038 -2.09951 D10 -0.64518 0.00039 0.00000 0.05628 0.05644 -0.58874 D11 2.89644 0.00048 0.00000 0.02531 0.02544 2.92188 D12 3.06855 -0.00016 0.00000 -0.00331 -0.00344 3.06511 D13 0.32698 -0.00008 0.00000 -0.03428 -0.03444 0.29254 D14 1.11875 -0.00049 0.00000 0.02743 0.02745 1.14620 D15 -1.62282 -0.00041 0.00000 -0.00354 -0.00355 -1.62637 D16 2.01464 -0.00001 0.00000 0.00300 0.00294 2.01758 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09621 0.00003 0.00000 -0.00094 -0.00094 -2.09716 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01464 0.00001 0.00000 -0.00300 -0.00294 -2.01758 D21 2.17233 0.00004 0.00000 -0.00394 -0.00389 2.16845 D22 -2.17233 -0.00004 0.00000 0.00394 0.00389 -2.16845 D23 2.09621 -0.00003 0.00000 0.00093 0.00094 2.09716 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.63638 -0.00022 0.00000 -0.04259 -0.04265 0.59374 D26 -2.90559 -0.00027 0.00000 -0.01160 -0.01163 -2.91722 D27 -3.06627 0.00018 0.00000 -0.00965 -0.00962 -3.07589 D28 -0.32506 0.00012 0.00000 0.02134 0.02140 -0.30366 D29 -1.11809 0.00057 0.00000 -0.02850 -0.02852 -1.14660 D30 1.62313 0.00052 0.00000 0.00250 0.00250 1.62563 D31 1.11809 -0.00057 0.00000 0.02850 0.02852 1.14660 D32 -1.62313 -0.00052 0.00000 -0.00250 -0.00250 -1.62563 D33 3.06627 -0.00018 0.00000 0.00965 0.00962 3.07589 D34 0.32506 -0.00012 0.00000 -0.02134 -0.02140 0.30366 D35 -0.63638 0.00022 0.00000 0.04259 0.04265 -0.59374 D36 2.90559 0.00027 0.00000 0.01160 0.01163 2.91722 D37 -1.11875 0.00049 0.00000 -0.02743 -0.02745 -1.14620 D38 -3.06855 0.00016 0.00000 0.00331 0.00344 -3.06511 D39 0.64518 -0.00039 0.00000 -0.05628 -0.05644 0.58874 D40 1.62282 0.00041 0.00000 0.00354 0.00355 1.62637 D41 -0.32698 0.00008 0.00000 0.03428 0.03444 -0.29254 D42 -2.89644 -0.00048 0.00000 -0.02531 -0.02544 -2.92188 Item Value Threshold Converged? Maximum Force 0.003175 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.032293 0.001800 NO RMS Displacement 0.009689 0.001200 NO Predicted change in Energy=-2.552053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662944 2.717925 0.039029 2 1 0 -0.053755 2.919748 -0.734423 3 1 0 1.074705 3.589591 0.512412 4 6 0 0.876532 0.388075 -0.545384 5 1 0 0.175941 0.456233 -1.356805 6 1 0 1.455404 -0.516527 -0.527039 7 6 0 -0.668217 -0.104136 0.847684 8 1 0 -0.375632 -1.099960 1.124206 9 1 0 -1.424034 -0.053576 0.086066 10 6 0 -0.589075 0.918570 1.775606 11 6 0 -0.883639 2.225130 1.433751 12 1 0 0.021724 0.756947 2.646980 13 1 0 -0.746167 3.009396 2.154491 14 1 0 -1.647460 2.411937 0.702795 15 6 0 1.406685 1.554490 -0.024189 16 1 0 2.254077 1.468253 0.633824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073600 0.000000 3 H 1.073983 1.810168 0.000000 4 C 2.411506 2.703800 3.377559 0.000000 5 H 2.701995 2.551280 3.757616 1.074186 0.000000 6 H 3.377885 3.758797 4.252716 1.074121 1.808812 7 C 3.223344 3.467637 4.098024 2.137559 2.426188 8 H 4.102743 4.440289 4.946681 2.563142 2.980165 9 H 3.469713 3.375133 4.438257 2.426188 2.213978 10 C 2.796593 3.254463 3.390896 2.795787 3.257453 11 C 2.140097 2.423258 2.558462 3.223344 3.469713 12 H 3.325358 4.014635 3.699867 3.325349 4.018022 13 H 2.558462 2.972086 2.519648 4.098024 4.438257 14 H 2.423258 2.205303 2.972086 3.467637 3.375133 15 C 1.382292 2.121615 2.130678 1.383195 2.120558 16 H 2.108831 3.050414 2.430171 2.110675 3.050482 6 7 8 9 10 6 H 0.000000 7 C 2.563142 0.000000 8 H 2.533712 1.074121 0.000000 9 H 2.980165 1.074186 1.808812 0.000000 10 C 3.397289 1.383195 2.131746 2.120558 0.000000 11 C 4.102743 2.411506 3.377885 2.701995 1.382292 12 H 3.708310 2.110675 2.434098 3.050482 1.076332 13 H 4.946681 3.377559 4.252716 3.757616 2.130678 14 H 4.440289 2.703800 3.758797 2.551280 2.121615 15 C 2.131746 2.795787 3.397289 3.257453 2.761651 16 H 2.434098 3.325349 3.708310 4.018022 3.112769 11 12 13 14 15 11 C 0.000000 12 H 2.108831 0.000000 13 H 1.073983 2.430171 0.000000 14 H 1.073600 3.050414 1.810168 0.000000 15 C 2.796593 3.112769 3.390896 3.254463 0.000000 16 H 3.325358 3.089037 3.699867 4.014635 1.076332 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181078 1.205529 1.070049 2 1 0 1.251831 1.276538 1.102652 3 1 0 -0.338989 2.125831 1.259824 4 6 0 0.181078 -1.205976 1.068780 5 1 0 1.252380 -1.274738 1.106989 6 1 0 -0.335103 -2.126877 1.266856 7 6 0 0.181078 -1.205976 -1.068780 8 1 0 -0.335103 -2.126877 -1.266856 9 1 0 1.252380 -1.274738 -1.106989 10 6 0 -0.419891 0.000131 -1.380826 11 6 0 0.181078 1.205529 -1.070049 12 1 0 -1.483702 0.001140 -1.544518 13 1 0 -0.338989 2.125831 -1.259824 14 1 0 1.251831 1.276538 -1.102652 15 6 0 -0.419891 0.000131 1.380826 16 1 0 -1.483702 0.001140 1.544518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5290488 3.7761788 2.3907431 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9707221118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602691059 A.U. after 14 cycles Convg = 0.1361D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001899013 -0.001631063 0.001286955 2 1 -0.000284072 0.000059099 -0.000282704 3 1 0.000469676 0.000005868 -0.000781501 4 6 0.000432227 0.000423418 0.001632368 5 1 -0.000311192 -0.000084868 0.000058100 6 1 0.000282156 0.000408897 -0.000158947 7 6 0.001377440 0.000724597 0.000779966 8 1 -0.000298363 0.000223923 0.000364569 9 1 0.000096821 0.000045139 -0.000309849 10 6 -0.003245688 0.000638020 -0.000848633 11 6 0.001670568 -0.001703854 0.001492968 12 1 0.000019691 -0.000054584 -0.000239932 13 1 -0.000758982 -0.000385626 0.000326515 14 1 -0.000273318 0.000062526 -0.000292402 15 6 -0.000867266 0.001395870 -0.002993516 16 1 -0.000208712 -0.000127362 -0.000033956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245688 RMS 0.001001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002045745 RMS 0.000565625 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 --- -0.14496 0.00586 0.01412 0.01699 0.01981 Eigenvalues --- 0.02275 0.04098 0.04691 0.05280 0.06228 Eigenvalues --- 0.06249 0.06401 0.06579 0.06690 0.07239 Eigenvalues --- 0.07895 0.07988 0.08227 0.08247 0.08622 Eigenvalues --- 0.09710 0.09754 0.14977 0.14982 0.15820 Eigenvalues --- 0.17291 0.19168 0.28809 0.34330 0.34341 Eigenvalues --- 0.34341 0.34369 0.34533 0.34536 0.34536 Eigenvalues --- 0.34569 0.34598 0.37993 0.38542 0.40568 Eigenvalues --- 0.40787 0.483531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R11 1 0.61816 -0.57016 -0.18444 -0.18444 0.15691 R8 D28 D34 A12 A15 1 0.15691 -0.13028 0.13028 0.10397 0.10397 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00254 0.00109 0.00140 -0.14496 2 R2 -0.00205 -0.00130 0.00000 0.00586 3 R3 -0.48773 0.61816 0.00000 0.01412 4 R4 0.02981 -0.18444 -0.00028 0.01699 5 R5 -0.00703 0.00017 0.00000 0.01981 6 R6 -0.00749 0.00174 -0.00152 0.02275 7 R7 0.33103 -0.57016 0.00000 0.04098 8 R8 -0.04770 0.15691 -0.00018 0.04691 9 R9 -0.00749 0.00174 0.00000 0.05280 10 R10 -0.00703 0.00017 0.00007 0.06228 11 R11 -0.04770 0.15691 0.00000 0.06249 12 R12 0.02981 -0.18444 0.00000 0.06401 13 R13 -0.00385 -0.00894 0.00000 0.06579 14 R14 -0.00205 -0.00130 -0.00014 0.06690 15 R15 -0.00254 0.00109 0.00042 0.07239 16 R16 -0.00385 -0.00894 0.00000 0.07895 17 A1 -0.02067 0.00495 0.00019 0.07988 18 A2 -0.00953 -0.03291 -0.00046 0.08227 19 A3 -0.01233 0.02053 0.00000 0.08247 20 A4 -0.00955 0.01601 0.00000 0.08622 21 A5 -0.04391 0.03251 -0.00008 0.09710 22 A6 0.16891 -0.09922 -0.00050 0.09754 23 A7 -0.00949 -0.00230 0.00000 0.14977 24 A8 0.02014 0.02371 0.00012 0.14982 25 A9 0.00187 -0.03114 0.00000 0.15820 26 A10 -0.03385 0.00561 0.00220 0.17291 27 A11 0.00663 -0.03526 0.00000 0.19168 28 A12 0.01493 0.10397 0.00150 0.28809 29 A13 -0.03385 0.00561 0.00056 0.34330 30 A14 0.02014 0.02371 0.00000 0.34341 31 A15 0.01493 0.10397 0.00000 0.34341 32 A16 -0.00949 -0.00230 -0.00024 0.34369 33 A17 0.00663 -0.03526 0.00024 0.34533 34 A18 0.00187 -0.03114 0.00000 0.34536 35 A19 -0.01538 0.02134 0.00000 0.34536 36 A20 -0.01295 -0.00670 -0.00015 0.34569 37 A21 -0.02150 -0.02322 0.00000 0.34598 38 A22 0.16891 -0.09922 -0.00108 0.37993 39 A23 -0.00955 0.01601 0.00000 0.38542 40 A24 -0.00953 -0.03291 0.00000 0.40568 41 A25 -0.04391 0.03251 0.00059 0.40787 42 A26 -0.01233 0.02053 -0.00374 0.48353 43 A27 -0.02067 0.00495 0.000001000.00000 44 A28 -0.01538 0.02134 0.000001000.00000 45 A29 -0.02150 -0.02322 0.000001000.00000 46 A30 -0.01295 -0.00670 0.000001000.00000 47 D1 0.01317 -0.00488 0.000001000.00000 48 D2 0.02433 0.00006 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.01115 -0.00494 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02433 -0.00006 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01115 0.00494 0.000001000.00000 55 D9 -0.01317 0.00488 0.000001000.00000 56 D10 -0.22767 0.02377 0.000001000.00000 57 D11 -0.07369 0.05159 0.000001000.00000 58 D12 -0.05642 -0.10234 0.000001000.00000 59 D13 0.09756 -0.07452 0.000001000.00000 60 D14 -0.14174 -0.06815 0.000001000.00000 61 D15 0.01224 -0.04032 0.000001000.00000 62 D16 -0.00958 0.00370 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.01038 0.00733 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.00958 -0.00370 0.000001000.00000 67 D21 -0.00080 0.00362 0.000001000.00000 68 D22 0.00080 -0.00362 0.000001000.00000 69 D23 0.01038 -0.00733 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.25396 0.04413 0.000001000.00000 72 D26 0.09811 0.01294 0.000001000.00000 73 D27 0.24908 -0.09910 0.000001000.00000 74 D28 0.09323 -0.13028 0.000001000.00000 75 D29 0.22054 -0.03578 0.000001000.00000 76 D30 0.06469 -0.06697 0.000001000.00000 77 D31 -0.22054 0.03578 0.000001000.00000 78 D32 -0.06469 0.06697 0.000001000.00000 79 D33 -0.24908 0.09910 0.000001000.00000 80 D34 -0.09323 0.13028 0.000001000.00000 81 D35 -0.25396 -0.04413 0.000001000.00000 82 D36 -0.09811 -0.01294 0.000001000.00000 83 D37 0.14174 0.06815 0.000001000.00000 84 D38 0.05642 0.10234 0.000001000.00000 85 D39 0.22767 -0.02377 0.000001000.00000 86 D40 -0.01224 0.04032 0.000001000.00000 87 D41 -0.09756 0.07452 0.000001000.00000 88 D42 0.07369 -0.05159 0.000001000.00000 RFO step: Lambda0=1.348905887D-05 Lambda=-1.84655517D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01055365 RMS(Int)= 0.00008300 Iteration 2 RMS(Cart)= 0.00008596 RMS(Int)= 0.00002181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002181 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02881 0.00040 0.00000 0.00139 0.00139 2.03020 R2 2.02953 -0.00016 0.00000 -0.00023 -0.00023 2.02930 R3 4.04420 0.00171 0.00000 -0.00761 -0.00762 4.03658 R4 2.61215 -0.00205 0.00000 -0.00168 -0.00168 2.61048 R5 2.02992 0.00015 0.00000 0.00056 0.00056 2.03048 R6 2.02979 -0.00020 0.00000 -0.00042 -0.00042 2.02937 R7 4.03940 0.00025 0.00000 -0.00082 -0.00082 4.03858 R8 2.61386 -0.00131 0.00000 -0.00478 -0.00478 2.60908 R9 2.02979 -0.00020 0.00000 -0.00042 -0.00042 2.02937 R10 2.02992 0.00015 0.00000 0.00056 0.00056 2.03048 R11 2.61386 -0.00131 0.00000 -0.00478 -0.00478 2.60908 R12 2.61215 -0.00205 0.00000 -0.00168 -0.00168 2.61048 R13 2.03397 -0.00017 0.00000 0.00025 0.00025 2.03422 R14 2.02953 -0.00016 0.00000 -0.00023 -0.00023 2.02930 R15 2.02881 0.00040 0.00000 0.00139 0.00139 2.03020 R16 2.03397 -0.00017 0.00000 0.00025 0.00025 2.03422 A1 2.00525 0.00001 0.00000 -0.00174 -0.00174 2.00351 A2 1.60117 -0.00057 0.00000 -0.00473 -0.00472 1.59645 A3 2.07654 -0.00002 0.00000 -0.00083 -0.00083 2.07571 A4 1.74843 0.00091 0.00000 0.00953 0.00956 1.75799 A5 2.09092 -0.00028 0.00000 -0.00340 -0.00346 2.08746 A6 1.79756 0.00024 0.00000 0.00693 0.00688 1.80444 A7 2.00185 0.00012 0.00000 -0.00006 -0.00004 2.00181 A8 1.60637 -0.00076 0.00000 -0.01031 -0.01029 1.59608 A9 2.07271 0.00013 0.00000 0.00171 0.00173 2.07444 A10 1.75627 0.00053 0.00000 0.00670 0.00672 1.76299 A11 2.09116 -0.00037 0.00000 -0.00302 -0.00305 2.08811 A12 1.79835 0.00046 0.00000 0.00587 0.00582 1.80417 A13 1.75627 0.00053 0.00000 0.00670 0.00672 1.76299 A14 1.60637 -0.00076 0.00000 -0.01031 -0.01029 1.59608 A15 1.79835 0.00046 0.00000 0.00587 0.00582 1.80417 A16 2.00185 0.00012 0.00000 -0.00006 -0.00004 2.00181 A17 2.09116 -0.00037 0.00000 -0.00302 -0.00305 2.08811 A18 2.07271 0.00013 0.00000 0.00171 0.00173 2.07444 A19 2.11855 0.00050 0.00000 0.00298 0.00295 2.12150 A20 2.05392 -0.00042 0.00000 -0.00124 -0.00124 2.05268 A21 2.05226 -0.00021 0.00000 0.00018 0.00019 2.05245 A22 1.79756 0.00024 0.00000 0.00693 0.00688 1.80444 A23 1.74843 0.00091 0.00000 0.00953 0.00956 1.75799 A24 1.60117 -0.00057 0.00000 -0.00473 -0.00472 1.59645 A25 2.09092 -0.00028 0.00000 -0.00340 -0.00346 2.08746 A26 2.07654 -0.00002 0.00000 -0.00083 -0.00083 2.07571 A27 2.00525 0.00001 0.00000 -0.00174 -0.00174 2.00351 A28 2.11855 0.00050 0.00000 0.00298 0.00295 2.12150 A29 2.05226 -0.00021 0.00000 0.00018 0.00019 2.05245 A30 2.05392 -0.00042 0.00000 -0.00124 -0.00124 2.05268 D1 2.09951 -0.00015 0.00000 -0.00104 -0.00106 2.09845 D2 -2.01894 0.00000 0.00000 0.00165 0.00167 -2.01727 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.16473 -0.00015 0.00000 -0.00268 -0.00273 -2.16746 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01894 0.00000 0.00000 -0.00165 -0.00167 2.01727 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16473 0.00015 0.00000 0.00268 0.00273 2.16746 D9 -2.09951 0.00015 0.00000 0.00104 0.00106 -2.09845 D10 -0.58874 -0.00050 0.00000 -0.01274 -0.01273 -0.60147 D11 2.92188 0.00002 0.00000 -0.01828 -0.01827 2.90361 D12 3.06511 0.00012 0.00000 0.00059 0.00056 3.06567 D13 0.29254 0.00063 0.00000 -0.00496 -0.00498 0.28756 D14 1.14620 -0.00104 0.00000 -0.01448 -0.01449 1.13171 D15 -1.62637 -0.00053 0.00000 -0.02003 -0.02003 -1.64640 D16 2.01758 0.00002 0.00000 -0.00152 -0.00153 2.01605 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09716 0.00000 0.00000 0.00016 0.00018 -2.09698 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01758 -0.00002 0.00000 0.00152 0.00153 -2.01605 D21 2.16845 -0.00001 0.00000 0.00168 0.00171 2.17016 D22 -2.16845 0.00001 0.00000 -0.00168 -0.00171 -2.17016 D23 2.09716 0.00000 0.00000 -0.00016 -0.00018 2.09698 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.59374 0.00034 0.00000 0.00684 0.00684 0.60058 D26 -2.91722 -0.00013 0.00000 0.01269 0.01267 -2.90454 D27 -3.07589 0.00012 0.00000 0.00400 0.00402 -3.07187 D28 -0.30366 -0.00035 0.00000 0.00985 0.00985 -0.29380 D29 -1.14660 0.00093 0.00000 0.01503 0.01503 -1.13157 D30 1.62563 0.00046 0.00000 0.02087 0.02086 1.64649 D31 1.14660 -0.00093 0.00000 -0.01503 -0.01503 1.13157 D32 -1.62563 -0.00046 0.00000 -0.02087 -0.02086 -1.64649 D33 3.07589 -0.00012 0.00000 -0.00400 -0.00402 3.07187 D34 0.30366 0.00035 0.00000 -0.00985 -0.00985 0.29380 D35 -0.59374 -0.00034 0.00000 -0.00684 -0.00684 -0.60058 D36 2.91722 0.00013 0.00000 -0.01269 -0.01267 2.90454 D37 -1.14620 0.00104 0.00000 0.01448 0.01449 -1.13171 D38 -3.06511 -0.00012 0.00000 -0.00059 -0.00056 -3.06567 D39 0.58874 0.00050 0.00000 0.01274 0.01273 0.60147 D40 1.62637 0.00053 0.00000 0.02003 0.02003 1.64640 D41 -0.29254 -0.00063 0.00000 0.00496 0.00498 -0.28756 D42 -2.92188 -0.00002 0.00000 0.01828 0.01827 -2.90361 Item Value Threshold Converged? Maximum Force 0.002046 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.050524 0.001800 NO RMS Displacement 0.010553 0.001200 NO Predicted change in Energy=-8.617914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662860 2.717101 0.041738 2 1 0 -0.058261 2.921845 -0.727848 3 1 0 1.082841 3.588221 0.508583 4 6 0 0.877705 0.388608 -0.543563 5 1 0 0.169321 0.449779 -1.349145 6 1 0 1.462631 -0.511877 -0.527866 7 6 0 -0.666731 -0.103504 0.849223 8 1 0 -0.378280 -1.098457 1.132285 9 1 0 -1.414376 -0.054843 0.079047 10 6 0 -0.597728 0.917246 1.776343 11 6 0 -0.880809 2.225234 1.433833 12 1 0 -0.005012 0.750060 2.659242 13 1 0 -0.749681 3.004314 2.161168 14 1 0 -1.641764 2.417285 0.700170 15 6 0 1.408206 1.556407 -0.032626 16 1 0 2.269109 1.474676 0.608420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074336 0.000000 3 H 1.073861 1.809677 0.000000 4 C 2.410523 2.706896 3.374406 0.000000 5 H 2.705345 2.559085 3.759720 1.074482 0.000000 6 H 3.374964 3.760792 4.246089 1.073899 1.808848 7 C 3.221127 3.465563 4.099497 2.137127 2.416180 8 H 4.102651 4.441321 4.948619 2.568526 2.975633 9 H 3.464099 3.369095 4.437625 2.416180 2.191455 10 C 2.799539 3.252755 3.400829 2.799701 3.252010 11 C 2.136066 2.415516 2.563151 3.221127 3.464099 12 H 3.341651 4.023912 3.723428 3.341825 4.023398 13 H 2.563151 2.971746 2.535768 4.099497 4.437625 14 H 2.415516 2.191187 2.971746 3.465563 3.369095 15 C 1.381405 2.120914 2.127683 1.380668 2.119596 16 H 2.108266 3.049026 2.425752 2.107751 3.048210 6 7 8 9 10 6 H 0.000000 7 C 2.568526 0.000000 8 H 2.547377 1.073899 0.000000 9 H 2.975633 1.074482 1.808848 0.000000 10 C 3.405415 1.380668 2.127446 2.119596 0.000000 11 C 4.102651 2.410523 3.374964 2.705345 1.381405 12 H 3.728822 2.107751 2.426508 3.048210 1.076464 13 H 4.948619 3.374406 4.246089 3.759720 2.127683 14 H 4.441321 2.706896 3.760792 2.559085 2.120914 15 C 2.127446 2.799701 3.405415 3.252010 2.775728 16 H 2.426508 3.341825 3.728822 4.023398 3.145398 11 12 13 14 15 11 C 0.000000 12 H 2.108266 0.000000 13 H 1.073861 2.425752 0.000000 14 H 1.074336 3.049026 1.809677 0.000000 15 C 2.799539 3.145398 3.400829 3.252755 0.000000 16 H 3.341651 3.146834 3.723428 4.023912 1.076464 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178796 1.205318 1.068033 2 1 0 1.250144 1.280508 1.095593 3 1 0 -0.342294 2.122761 1.267884 4 6 0 0.178796 -1.205204 1.068563 5 1 0 1.250426 -1.278577 1.095727 6 1 0 -0.339123 -2.123323 1.273688 7 6 0 0.178796 -1.205204 -1.068563 8 1 0 -0.339123 -2.123323 -1.273688 9 1 0 1.250426 -1.278577 -1.095727 10 6 0 -0.414908 -0.000295 -1.387864 11 6 0 0.178796 1.205318 -1.068033 12 1 0 -1.475259 -0.000282 -1.573417 13 1 0 -0.342294 2.122761 -1.267884 14 1 0 1.250144 1.280508 -1.095593 15 6 0 -0.414908 -0.000295 1.387864 16 1 0 -1.475259 -0.000282 1.573417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400859 3.7668431 2.3855954 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9786227363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602775089 A.U. after 11 cycles Convg = 0.3829D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000137438 0.000116594 0.000727821 2 1 0.000125618 -0.000037199 0.000081865 3 1 0.000198180 0.000246538 -0.000519752 4 6 0.000193054 -0.000644241 -0.000324994 5 1 0.000041447 -0.000032999 0.000214995 6 1 0.000069143 -0.000020097 -0.000167252 7 6 -0.000100303 -0.000737715 -0.000060442 8 1 -0.000153930 -0.000091176 0.000033917 9 1 0.000211650 0.000021233 0.000061504 10 6 -0.001430325 0.000126791 0.000652770 11 6 0.000640644 0.000276933 0.000274025 12 1 0.000474009 0.000183615 -0.000492812 13 1 -0.000580447 -0.000001560 0.000182421 14 1 0.000083902 -0.000050491 0.000119485 15 6 0.000636325 0.000785299 -0.001210954 16 1 -0.000546405 -0.000141525 0.000427406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430325 RMS 0.000437115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000701719 RMS 0.000220352 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14393 0.00584 0.01400 0.01703 0.01975 Eigenvalues --- 0.02592 0.04082 0.04615 0.05266 0.06180 Eigenvalues --- 0.06266 0.06412 0.06594 0.06715 0.07190 Eigenvalues --- 0.07862 0.07971 0.08224 0.08280 0.08672 Eigenvalues --- 0.09776 0.09788 0.15011 0.15013 0.15907 Eigenvalues --- 0.16784 0.19235 0.28608 0.34341 0.34341 Eigenvalues --- 0.34342 0.34371 0.34536 0.34536 0.34544 Eigenvalues --- 0.34569 0.34598 0.37898 0.38568 0.40592 Eigenvalues --- 0.40767 0.486191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R8 1 0.61896 -0.57190 -0.18524 -0.18524 0.15507 R11 D28 D34 A12 A15 1 0.15507 -0.12450 0.12450 0.10515 0.10515 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00228 0.00143 0.00021 -0.14393 2 R2 -0.00200 -0.00147 0.00000 0.00584 3 R3 -0.48453 0.61896 0.00000 0.01400 4 R4 0.02954 -0.18524 -0.00010 0.01703 5 R5 -0.00685 0.00052 0.00000 0.01975 6 R6 -0.00743 0.00154 -0.00001 0.02592 7 R7 0.33000 -0.57190 0.00000 0.04082 8 R8 -0.04789 0.15507 0.00002 0.04615 9 R9 -0.00743 0.00154 0.00000 0.05266 10 R10 -0.00685 0.00052 0.00001 0.06180 11 R11 -0.04789 0.15507 0.00000 0.06266 12 R12 0.02954 -0.18524 0.00000 0.06412 13 R13 -0.00374 -0.00862 0.00000 0.06594 14 R14 -0.00200 -0.00147 0.00032 0.06715 15 R15 -0.00228 0.00143 -0.00010 0.07190 16 R16 -0.00374 -0.00862 0.00000 0.07862 17 A1 -0.02126 0.00581 0.00018 0.07971 18 A2 -0.00868 -0.03592 -0.00019 0.08224 19 A3 -0.01257 0.02134 0.00000 0.08280 20 A4 -0.00791 0.01614 0.00000 0.08672 21 A5 -0.04574 0.03326 0.00009 0.09776 22 A6 0.16790 -0.09835 0.00034 0.09788 23 A7 -0.01011 -0.00198 0.00000 0.15011 24 A8 0.02093 0.02052 0.00024 0.15013 25 A9 0.00199 -0.03031 0.00000 0.15907 26 A10 -0.03227 0.00641 0.00103 0.16784 27 A11 0.00607 -0.03623 0.00000 0.19235 28 A12 0.01460 0.10515 0.00098 0.28608 29 A13 -0.03227 0.00641 0.00000 0.34341 30 A14 0.02093 0.02052 0.00000 0.34341 31 A15 0.01460 0.10515 -0.00018 0.34342 32 A16 -0.01011 -0.00198 0.00007 0.34371 33 A17 0.00607 -0.03623 0.00000 0.34536 34 A18 0.00199 -0.03031 0.00000 0.34536 35 A19 -0.01481 0.02048 -0.00026 0.34544 36 A20 -0.01297 -0.00572 0.00001 0.34569 37 A21 -0.02111 -0.02188 0.00000 0.34598 38 A22 0.16790 -0.09835 -0.00094 0.37898 39 A23 -0.00791 0.01614 0.00000 0.38568 40 A24 -0.00868 -0.03592 0.00000 0.40592 41 A25 -0.04574 0.03326 -0.00055 0.40767 42 A26 -0.01257 0.02134 0.00074 0.48619 43 A27 -0.02126 0.00581 0.000001000.00000 44 A28 -0.01481 0.02048 0.000001000.00000 45 A29 -0.02111 -0.02188 0.000001000.00000 46 A30 -0.01297 -0.00572 0.000001000.00000 47 D1 0.01266 -0.00477 0.000001000.00000 48 D2 0.02466 0.00011 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.01199 -0.00488 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02466 -0.00011 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01199 0.00488 0.000001000.00000 55 D9 -0.01266 0.00477 0.000001000.00000 56 D10 -0.22952 0.02467 0.000001000.00000 57 D11 -0.07558 0.04822 0.000001000.00000 58 D12 -0.05755 -0.10287 0.000001000.00000 59 D13 0.09639 -0.07931 0.000001000.00000 60 D14 -0.14344 -0.06991 0.000001000.00000 61 D15 0.01050 -0.04635 0.000001000.00000 62 D16 -0.00950 0.00341 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.01058 0.00803 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.00950 -0.00341 0.000001000.00000 67 D21 -0.00108 0.00462 0.000001000.00000 68 D22 0.00108 -0.00462 0.000001000.00000 69 D23 0.01058 -0.00803 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.25530 0.04400 0.000001000.00000 72 D26 0.09972 0.01723 0.000001000.00000 73 D27 0.24809 -0.09773 0.000001000.00000 74 D28 0.09250 -0.12450 0.000001000.00000 75 D29 0.22105 -0.03314 0.000001000.00000 76 D30 0.06547 -0.05991 0.000001000.00000 77 D31 -0.22105 0.03314 0.000001000.00000 78 D32 -0.06547 0.05991 0.000001000.00000 79 D33 -0.24809 0.09773 0.000001000.00000 80 D34 -0.09250 0.12450 0.000001000.00000 81 D35 -0.25530 -0.04400 0.000001000.00000 82 D36 -0.09972 -0.01723 0.000001000.00000 83 D37 0.14344 0.06991 0.000001000.00000 84 D38 0.05755 0.10287 0.000001000.00000 85 D39 0.22952 -0.02467 0.000001000.00000 86 D40 -0.01050 0.04635 0.000001000.00000 87 D41 -0.09639 0.07931 0.000001000.00000 88 D42 0.07558 -0.04822 0.000001000.00000 RFO step: Lambda0=3.211558704D-07 Lambda=-1.88980496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154064 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03020 -0.00015 0.00000 -0.00037 -0.00037 2.02983 R2 2.02930 0.00005 0.00000 0.00018 0.00018 2.02948 R3 4.03658 0.00064 0.00000 0.00174 0.00174 4.03832 R4 2.61048 0.00019 0.00000 0.00143 0.00143 2.61191 R5 2.03048 -0.00019 0.00000 -0.00051 -0.00051 2.02997 R6 2.02937 0.00005 0.00000 0.00017 0.00017 2.02954 R7 4.03858 0.00054 0.00000 0.00277 0.00277 4.04136 R8 2.60908 0.00070 0.00000 0.00165 0.00165 2.61073 R9 2.02937 0.00005 0.00000 0.00017 0.00017 2.02954 R10 2.03048 -0.00019 0.00000 -0.00051 -0.00051 2.02997 R11 2.60908 0.00070 0.00000 0.00165 0.00165 2.61073 R12 2.61048 0.00019 0.00000 0.00143 0.00143 2.61191 R13 2.03422 -0.00017 0.00000 0.00015 0.00015 2.03437 R14 2.02930 0.00005 0.00000 0.00018 0.00018 2.02948 R15 2.03020 -0.00015 0.00000 -0.00037 -0.00037 2.02983 R16 2.03422 -0.00017 0.00000 0.00015 0.00015 2.03437 A1 2.00351 -0.00008 0.00000 -0.00154 -0.00154 2.00196 A2 1.59645 -0.00002 0.00000 0.00149 0.00149 1.59794 A3 2.07571 -0.00008 0.00000 -0.00083 -0.00083 2.07487 A4 1.75799 0.00035 0.00000 0.00239 0.00239 1.76039 A5 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A6 1.80444 -0.00001 0.00000 0.00070 0.00070 1.80514 A7 2.00181 -0.00002 0.00000 -0.00066 -0.00066 2.00115 A8 1.59608 -0.00010 0.00000 -0.00024 -0.00024 1.59584 A9 2.07444 0.00001 0.00000 0.00009 0.00009 2.07453 A10 1.76299 0.00014 0.00000 0.00026 0.00026 1.76324 A11 2.08811 0.00001 0.00000 0.00026 0.00026 2.08837 A12 1.80417 -0.00004 0.00000 0.00048 0.00048 1.80465 A13 1.76299 0.00014 0.00000 0.00026 0.00026 1.76324 A14 1.59608 -0.00010 0.00000 -0.00024 -0.00024 1.59584 A15 1.80417 -0.00004 0.00000 0.00048 0.00048 1.80465 A16 2.00181 -0.00002 0.00000 -0.00066 -0.00066 2.00115 A17 2.08811 0.00001 0.00000 0.00026 0.00026 2.08837 A18 2.07444 0.00001 0.00000 0.00009 0.00009 2.07453 A19 2.12150 0.00051 0.00000 0.00080 0.00080 2.12230 A20 2.05268 -0.00026 0.00000 -0.00044 -0.00044 2.05224 A21 2.05245 -0.00032 0.00000 -0.00103 -0.00103 2.05142 A22 1.80444 -0.00001 0.00000 0.00070 0.00070 1.80514 A23 1.75799 0.00035 0.00000 0.00239 0.00239 1.76039 A24 1.59645 -0.00002 0.00000 0.00149 0.00149 1.59794 A25 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A26 2.07571 -0.00008 0.00000 -0.00083 -0.00083 2.07487 A27 2.00351 -0.00008 0.00000 -0.00154 -0.00154 2.00196 A28 2.12150 0.00051 0.00000 0.00080 0.00080 2.12230 A29 2.05245 -0.00032 0.00000 -0.00103 -0.00103 2.05142 A30 2.05268 -0.00026 0.00000 -0.00044 -0.00044 2.05224 D1 2.09845 -0.00009 0.00000 -0.00031 -0.00032 2.09814 D2 -2.01727 0.00005 0.00000 0.00096 0.00096 -2.01631 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.16746 -0.00014 0.00000 -0.00127 -0.00128 -2.16873 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01727 -0.00005 0.00000 -0.00096 -0.00096 2.01631 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16746 0.00014 0.00000 0.00127 0.00128 2.16873 D9 -2.09845 0.00009 0.00000 0.00031 0.00032 -2.09814 D10 -0.60147 -0.00016 0.00000 -0.00353 -0.00353 -0.60500 D11 2.90361 0.00012 0.00000 -0.00134 -0.00134 2.90227 D12 3.06567 0.00021 0.00000 0.00185 0.00185 3.06752 D13 0.28756 0.00049 0.00000 0.00404 0.00404 0.29160 D14 1.13171 -0.00022 0.00000 -0.00161 -0.00161 1.13010 D15 -1.64640 0.00007 0.00000 0.00058 0.00058 -1.64582 D16 2.01605 -0.00003 0.00000 -0.00070 -0.00070 2.01535 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09698 0.00003 0.00000 -0.00011 -0.00011 -2.09709 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01605 0.00003 0.00000 0.00070 0.00070 -2.01535 D21 2.17016 0.00006 0.00000 0.00059 0.00059 2.17075 D22 -2.17016 -0.00006 0.00000 -0.00059 -0.00059 -2.17075 D23 2.09698 -0.00003 0.00000 0.00011 0.00011 2.09709 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.60058 0.00009 0.00000 0.00176 0.00176 0.60234 D26 -2.90454 -0.00021 0.00000 -0.00055 -0.00055 -2.90509 D27 -3.07187 0.00007 0.00000 0.00095 0.00095 -3.07092 D28 -0.29380 -0.00022 0.00000 -0.00136 -0.00136 -0.29516 D29 -1.13157 0.00023 0.00000 0.00173 0.00173 -1.12985 D30 1.64649 -0.00007 0.00000 -0.00058 -0.00058 1.64591 D31 1.13157 -0.00023 0.00000 -0.00173 -0.00173 1.12985 D32 -1.64649 0.00007 0.00000 0.00058 0.00058 -1.64591 D33 3.07187 -0.00007 0.00000 -0.00095 -0.00095 3.07092 D34 0.29380 0.00022 0.00000 0.00136 0.00136 0.29516 D35 -0.60058 -0.00009 0.00000 -0.00176 -0.00176 -0.60234 D36 2.90454 0.00021 0.00000 0.00055 0.00055 2.90509 D37 -1.13171 0.00022 0.00000 0.00161 0.00161 -1.13010 D38 -3.06567 -0.00021 0.00000 -0.00185 -0.00185 -3.06752 D39 0.60147 0.00016 0.00000 0.00353 0.00353 0.60500 D40 1.64640 -0.00007 0.00000 -0.00058 -0.00058 1.64582 D41 -0.28756 -0.00049 0.00000 -0.00404 -0.00404 -0.29160 D42 -2.90361 -0.00012 0.00000 0.00134 0.00134 -2.90227 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.004559 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-9.288336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663327 2.718129 0.041914 2 1 0 -0.056500 2.923762 -0.728373 3 1 0 1.084769 3.589779 0.506663 4 6 0 0.878276 0.387852 -0.544323 5 1 0 0.169984 0.448198 -1.349689 6 1 0 1.463437 -0.512590 -0.528792 7 6 0 -0.667221 -0.104598 0.849420 8 1 0 -0.378952 -1.099640 1.132690 9 1 0 -1.414392 -0.056640 0.079115 10 6 0 -0.599207 0.916962 1.777020 11 6 0 -0.881006 2.226050 1.434608 12 1 0 -0.006132 0.750038 2.659823 13 1 0 -0.752093 3.004490 2.163162 14 1 0 -1.642976 2.418255 0.702325 15 6 0 1.409003 1.556848 -0.034003 16 1 0 2.269714 1.475202 0.607445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074141 0.000000 3 H 1.073955 1.808698 0.000000 4 C 2.412482 2.708971 3.376322 0.000000 5 H 2.707865 2.562371 3.761968 1.074213 0.000000 6 H 3.376896 3.762786 4.247940 1.073988 1.808316 7 C 3.223385 3.468916 4.103093 2.138594 2.417141 8 H 4.105058 4.444693 4.952277 2.570141 2.976464 9 H 3.466647 3.373234 4.441281 2.417141 2.192393 10 C 2.801569 3.255576 3.404928 2.802061 3.253875 11 C 2.136985 2.417664 2.566147 3.223385 3.466647 12 H 3.342904 4.025853 3.726968 3.343637 4.024712 13 H 2.566147 2.975121 2.541774 4.103093 4.441281 14 H 2.417664 2.195299 2.975121 3.468916 3.373234 15 C 1.382161 2.120921 2.128439 1.381540 2.120213 16 H 2.108357 3.048607 2.426043 2.108317 3.048602 6 7 8 9 10 6 H 0.000000 7 C 2.570141 0.000000 8 H 2.549420 1.073988 0.000000 9 H 2.976464 1.074213 1.808316 0.000000 10 C 3.408062 1.381540 2.128463 2.120213 0.000000 11 C 4.105058 2.412482 3.376896 2.707865 1.382161 12 H 3.731102 2.108317 2.427434 3.048602 1.076542 13 H 4.952277 3.376322 4.247940 3.761968 2.128439 14 H 4.444693 2.708971 3.762786 2.562371 2.120921 15 C 2.128463 2.802061 3.408062 3.253875 2.778879 16 H 2.427434 3.343637 3.731102 4.024712 3.148054 11 12 13 14 15 11 C 0.000000 12 H 2.108357 0.000000 13 H 1.073955 2.426043 0.000000 14 H 1.074141 3.048607 1.808698 0.000000 15 C 2.801569 3.148054 3.404928 3.255576 0.000000 16 H 3.342904 3.149220 3.726968 4.025853 1.076542 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692612 1.003636 1.068492 2 1 0 1.687114 0.598798 1.097650 3 1 0 0.630499 2.056517 1.270887 4 6 0 -0.372020 -1.161226 1.069297 5 1 0 0.556535 -1.700666 1.096197 6 1 0 -1.242084 -1.756410 1.274710 7 6 0 -0.372020 -1.161226 -1.069297 8 1 0 -1.242084 -1.756410 -1.274710 9 1 0 0.556535 -1.700666 -1.096197 10 6 0 -0.372020 0.182709 -1.389440 11 6 0 0.692612 1.003636 -1.068492 12 1 0 -1.323498 0.651051 -1.574610 13 1 0 0.630499 2.056517 -1.270887 14 1 0 1.687114 0.598798 -1.097650 15 6 0 -0.372020 0.182709 1.389440 16 1 0 -1.323498 0.651051 1.574610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348913 3.7616043 2.3816401 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8493519226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602786903 A.U. after 13 cycles Convg = 0.7608D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000301248 -0.000329291 0.000558032 2 1 -0.000167343 -0.000086603 0.000045559 3 1 0.000171395 0.000095769 -0.000331309 4 6 0.000567377 0.000163196 0.000034219 5 1 -0.000153882 0.000032630 0.000112334 6 1 0.000081728 0.000074023 -0.000071482 7 6 -0.000047331 -0.000032672 0.000588569 8 1 -0.000095605 0.000017518 0.000088438 9 1 0.000101801 0.000114100 -0.000118242 10 6 -0.001018182 -0.000006060 -0.000006131 11 6 0.000621820 -0.000227145 0.000268937 12 1 0.000394534 0.000112694 -0.000500729 13 1 -0.000351575 -0.000070868 0.000140309 14 1 0.000079184 -0.000008050 -0.000176761 15 6 0.000041553 0.000331610 -0.000961810 16 1 -0.000526721 -0.000180850 0.000330067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018182 RMS 0.000326387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000395361 RMS 0.000146991 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14569 0.00584 0.01304 0.01398 0.01976 Eigenvalues --- 0.03556 0.04082 0.04497 0.05266 0.05368 Eigenvalues --- 0.06265 0.06416 0.06458 0.06600 0.07440 Eigenvalues --- 0.07722 0.07858 0.08134 0.08280 0.08674 Eigenvalues --- 0.09758 0.10676 0.12584 0.15003 0.15125 Eigenvalues --- 0.15915 0.19244 0.26627 0.34341 0.34341 Eigenvalues --- 0.34363 0.34400 0.34536 0.34536 0.34569 Eigenvalues --- 0.34580 0.34598 0.36503 0.38572 0.40599 Eigenvalues --- 0.40644 0.501781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R8 1 0.60643 -0.58316 -0.17789 -0.17789 0.16045 R11 D38 D12 D28 D34 1 0.16045 0.11201 -0.11201 -0.11152 0.11152 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00231 -0.00030 -0.00017 -0.14569 2 R2 -0.00196 -0.00195 0.00000 0.00584 3 R3 -0.48377 0.60643 -0.00036 0.01304 4 R4 0.02971 -0.17789 0.00000 0.01398 5 R5 -0.00690 0.00038 0.00000 0.01976 6 R6 -0.00739 0.00168 -0.00008 0.03556 7 R7 0.33028 -0.58316 0.00000 0.04082 8 R8 -0.04761 0.16045 0.00017 0.04497 9 R9 -0.00739 0.00168 0.00000 0.05266 10 R10 -0.00690 0.00038 -0.00042 0.05368 11 R11 -0.04761 0.16045 0.00000 0.06265 12 R12 0.02971 -0.17789 0.00000 0.06416 13 R13 -0.00371 -0.00464 0.00010 0.06458 14 R14 -0.00196 -0.00195 0.00000 0.06600 15 R15 -0.00231 -0.00030 -0.00013 0.07440 16 R16 -0.00371 -0.00464 -0.00013 0.07722 17 A1 -0.02158 0.01079 0.00000 0.07858 18 A2 -0.00825 -0.03761 -0.00006 0.08134 19 A3 -0.01294 0.02352 0.00000 0.08280 20 A4 -0.00758 0.00174 0.00000 0.08674 21 A5 -0.04613 0.03575 -0.00006 0.09758 22 A6 0.16770 -0.09981 0.00007 0.10676 23 A7 -0.01026 -0.00169 0.00061 0.12584 24 A8 0.02121 0.02547 0.00000 0.15003 25 A9 0.00198 -0.02983 0.00011 0.15125 26 A10 -0.03218 -0.00045 0.00000 0.15915 27 A11 0.00607 -0.03514 0.00000 0.19244 28 A12 0.01455 0.10346 0.00054 0.26627 29 A13 -0.03218 -0.00045 0.00000 0.34341 30 A14 0.02121 0.02547 0.00000 0.34341 31 A15 0.01455 0.10346 0.00001 0.34363 32 A16 -0.01026 -0.00169 0.00006 0.34400 33 A17 0.00607 -0.03514 0.00000 0.34536 34 A18 0.00198 -0.02983 0.00000 0.34536 35 A19 -0.01478 0.01089 0.00000 0.34569 36 A20 -0.01319 0.00093 0.00000 0.34580 37 A21 -0.02130 -0.01547 0.00000 0.34598 38 A22 0.16770 -0.09981 -0.00051 0.36503 39 A23 -0.00758 0.00174 0.00000 0.38572 40 A24 -0.00825 -0.03761 0.00000 0.40599 41 A25 -0.04613 0.03575 -0.00006 0.40644 42 A26 -0.01294 0.02352 -0.00072 0.50178 43 A27 -0.02158 0.01079 0.000001000.00000 44 A28 -0.01478 0.01089 0.000001000.00000 45 A29 -0.02130 -0.01547 0.000001000.00000 46 A30 -0.01319 0.00093 0.000001000.00000 47 D1 0.01269 -0.00349 0.000001000.00000 48 D2 0.02492 -0.00279 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.01222 -0.00070 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02492 0.00279 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01222 0.00070 0.000001000.00000 55 D9 -0.01269 0.00349 0.000001000.00000 56 D10 -0.22991 0.03543 0.000001000.00000 57 D11 -0.07566 0.04669 0.000001000.00000 58 D12 -0.05750 -0.11201 0.000001000.00000 59 D13 0.09676 -0.10074 0.000001000.00000 60 D14 -0.14364 -0.06123 0.000001000.00000 61 D15 0.01061 -0.04996 0.000001000.00000 62 D16 -0.00958 0.00402 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.01065 0.00636 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.00958 -0.00402 0.000001000.00000 67 D21 -0.00107 0.00234 0.000001000.00000 68 D22 0.00107 -0.00234 0.000001000.00000 69 D23 0.01065 -0.00636 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.25560 0.04068 0.000001000.00000 72 D26 0.09965 0.02613 0.000001000.00000 73 D27 0.24799 -0.09697 0.000001000.00000 74 D28 0.09204 -0.11152 0.000001000.00000 75 D29 0.22104 -0.04152 0.000001000.00000 76 D30 0.06509 -0.05607 0.000001000.00000 77 D31 -0.22104 0.04152 0.000001000.00000 78 D32 -0.06509 0.05607 0.000001000.00000 79 D33 -0.24799 0.09697 0.000001000.00000 80 D34 -0.09204 0.11152 0.000001000.00000 81 D35 -0.25560 -0.04068 0.000001000.00000 82 D36 -0.09965 -0.02613 0.000001000.00000 83 D37 0.14364 0.06123 0.000001000.00000 84 D38 0.05750 0.11201 0.000001000.00000 85 D39 0.22991 -0.03543 0.000001000.00000 86 D40 -0.01061 0.04996 0.000001000.00000 87 D41 -0.09676 0.10074 0.000001000.00000 88 D42 0.07566 -0.04669 0.000001000.00000 RFO step: Lambda0=1.984597244D-07 Lambda=-2.10360061D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198875 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 ClnCor: largest displacement from symmetrization is 6.29D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02983 0.00006 0.00000 0.00061 0.00061 2.03044 R2 2.02948 0.00000 0.00000 0.00015 0.00015 2.02963 R3 4.03832 0.00010 0.00000 -0.00300 -0.00300 4.03531 R4 2.61191 -0.00040 0.00000 -0.00122 -0.00122 2.61069 R5 2.02997 0.00002 0.00000 0.00019 0.00019 2.03016 R6 2.02954 -0.00002 0.00000 -0.00002 -0.00002 2.02952 R7 4.04136 0.00034 0.00000 -0.00706 -0.00706 4.03430 R8 2.61073 -0.00037 0.00000 -0.00064 -0.00064 2.61009 R9 2.02954 -0.00002 0.00000 -0.00002 -0.00002 2.02952 R10 2.02997 0.00002 0.00000 0.00019 0.00019 2.03016 R11 2.61073 -0.00037 0.00000 -0.00064 -0.00064 2.61009 R12 2.61191 -0.00040 0.00000 -0.00122 -0.00122 2.61069 R13 2.03437 -0.00021 0.00000 -0.00038 -0.00038 2.03399 R14 2.02948 0.00000 0.00000 0.00015 0.00015 2.02963 R15 2.02983 0.00006 0.00000 0.00061 0.00061 2.03044 R16 2.03437 -0.00021 0.00000 -0.00038 -0.00038 2.03399 A1 2.00196 0.00000 0.00000 -0.00261 -0.00263 1.99934 A2 1.59794 -0.00012 0.00000 0.00153 0.00153 1.59947 A3 2.07487 -0.00002 0.00000 -0.00123 -0.00124 2.07364 A4 1.76039 0.00022 0.00000 0.00511 0.00511 1.76549 A5 2.08746 -0.00004 0.00000 -0.00032 -0.00033 2.08712 A6 1.80514 0.00002 0.00000 0.00134 0.00134 1.80648 A7 2.00115 0.00004 0.00000 -0.00032 -0.00032 2.00083 A8 1.59584 -0.00012 0.00000 -0.00103 -0.00103 1.59481 A9 2.07453 0.00001 0.00000 -0.00083 -0.00083 2.07370 A10 1.76324 0.00012 0.00000 0.00133 0.00132 1.76457 A11 2.08837 -0.00003 0.00000 -0.00016 -0.00017 2.08821 A12 1.80465 -0.00003 0.00000 0.00209 0.00209 1.80674 A13 1.76324 0.00012 0.00000 0.00133 0.00132 1.76457 A14 1.59584 -0.00012 0.00000 -0.00103 -0.00103 1.59481 A15 1.80465 -0.00003 0.00000 0.00209 0.00209 1.80674 A16 2.00115 0.00004 0.00000 -0.00032 -0.00032 2.00083 A17 2.08837 -0.00003 0.00000 -0.00016 -0.00017 2.08821 A18 2.07453 0.00001 0.00000 -0.00083 -0.00083 2.07370 A19 2.12230 0.00028 0.00000 0.00009 0.00008 2.12238 A20 2.05224 -0.00019 0.00000 -0.00140 -0.00141 2.05083 A21 2.05142 -0.00014 0.00000 -0.00131 -0.00132 2.05010 A22 1.80514 0.00002 0.00000 0.00134 0.00134 1.80648 A23 1.76039 0.00022 0.00000 0.00511 0.00511 1.76549 A24 1.59794 -0.00012 0.00000 0.00153 0.00153 1.59947 A25 2.08746 -0.00004 0.00000 -0.00032 -0.00033 2.08712 A26 2.07487 -0.00002 0.00000 -0.00123 -0.00124 2.07364 A27 2.00196 0.00000 0.00000 -0.00261 -0.00263 1.99934 A28 2.12230 0.00028 0.00000 0.00009 0.00008 2.12238 A29 2.05142 -0.00014 0.00000 -0.00131 -0.00132 2.05010 A30 2.05224 -0.00019 0.00000 -0.00140 -0.00141 2.05083 D1 2.09814 -0.00005 0.00000 -0.00061 -0.00061 2.09753 D2 -2.01631 0.00000 0.00000 0.00171 0.00171 -2.01460 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.16873 -0.00005 0.00000 -0.00232 -0.00233 -2.17106 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01631 0.00000 0.00000 -0.00171 -0.00171 2.01460 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.16873 0.00005 0.00000 0.00232 0.00233 2.17106 D9 -2.09814 0.00005 0.00000 0.00061 0.00061 -2.09753 D10 -0.60500 0.00000 0.00000 -0.00604 -0.00603 -0.61103 D11 2.90227 0.00022 0.00000 0.00230 0.00230 2.90457 D12 3.06752 0.00013 0.00000 0.00332 0.00331 3.07084 D13 0.29160 0.00035 0.00000 0.01165 0.01165 0.30325 D14 1.13010 -0.00013 0.00000 -0.00383 -0.00383 1.12627 D15 -1.64582 0.00008 0.00000 0.00451 0.00451 -1.64131 D16 2.01535 0.00003 0.00000 -0.00040 -0.00040 2.01495 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09709 0.00003 0.00000 0.00081 0.00081 -2.09627 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01535 -0.00003 0.00000 0.00040 0.00040 -2.01495 D21 2.17075 0.00000 0.00000 0.00121 0.00121 2.17197 D22 -2.17075 0.00000 0.00000 -0.00121 -0.00121 -2.17197 D23 2.09709 -0.00003 0.00000 -0.00081 -0.00081 2.09627 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.60234 0.00000 0.00000 0.00320 0.00320 0.60553 D26 -2.90509 -0.00021 0.00000 -0.00512 -0.00512 -2.91022 D27 -3.07092 0.00004 0.00000 0.00041 0.00041 -3.07051 D28 -0.29516 -0.00016 0.00000 -0.00792 -0.00792 -0.30308 D29 -1.12985 0.00016 0.00000 0.00345 0.00345 -1.12640 D30 1.64591 -0.00005 0.00000 -0.00487 -0.00487 1.64103 D31 1.12985 -0.00016 0.00000 -0.00345 -0.00345 1.12640 D32 -1.64591 0.00005 0.00000 0.00487 0.00487 -1.64103 D33 3.07092 -0.00004 0.00000 -0.00041 -0.00041 3.07051 D34 0.29516 0.00016 0.00000 0.00792 0.00792 0.30308 D35 -0.60234 0.00000 0.00000 -0.00320 -0.00320 -0.60553 D36 2.90509 0.00021 0.00000 0.00512 0.00512 2.91022 D37 -1.13010 0.00013 0.00000 0.00383 0.00383 -1.12627 D38 -3.06752 -0.00013 0.00000 -0.00332 -0.00331 -3.07084 D39 0.60500 0.00000 0.00000 0.00604 0.00603 0.61103 D40 1.64582 -0.00008 0.00000 -0.00451 -0.00451 1.64131 D41 -0.29160 -0.00035 0.00000 -0.01165 -0.01165 -0.30325 D42 -2.90227 -0.00022 0.00000 -0.00230 -0.00230 -2.90457 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.007327 0.001800 NO RMS Displacement 0.001990 0.001200 NO Predicted change in Energy=-1.042957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663345 2.717457 0.042916 2 1 0 -0.055498 2.923926 -0.728517 3 1 0 1.087543 3.590397 0.502896 4 6 0 0.877226 0.387748 -0.542657 5 1 0 0.168044 0.447904 -1.347388 6 1 0 1.463010 -0.512295 -0.528432 7 6 0 -0.665570 -0.103841 0.848651 8 1 0 -0.378692 -1.099126 1.132431 9 1 0 -1.412041 -0.055567 0.077546 10 6 0 -0.600418 0.916814 1.776943 11 6 0 -0.879839 2.225744 1.434574 12 1 0 -0.004240 0.750515 2.657526 13 1 0 -0.755971 3.002988 2.165393 14 1 0 -1.643210 2.418025 0.703296 15 6 0 1.409034 1.557097 -0.035199 16 1 0 2.267308 1.474310 0.609024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074465 0.000000 3 H 1.074034 1.807513 0.000000 4 C 2.411677 2.708638 3.375555 0.000000 5 H 2.707239 2.561964 3.760890 1.074314 0.000000 6 H 3.375974 3.762116 4.246963 1.073975 1.808206 7 C 3.221017 3.467999 4.103699 2.134858 2.412866 8 H 4.103558 4.444382 4.953563 2.567887 2.973504 9 H 3.463826 3.371546 4.440934 2.412866 2.186456 10 C 2.801118 3.256189 3.408878 2.800694 3.251439 11 C 2.135395 2.417841 2.569221 3.221017 3.463826 12 H 3.339269 4.023883 3.728183 3.339125 4.020025 13 H 2.569221 2.978528 2.550979 4.103699 4.440934 14 H 2.417841 2.197010 2.978528 3.467999 3.371546 15 C 1.381517 2.119851 2.127724 1.381199 2.119483 16 H 2.106796 3.047266 2.425062 2.106968 3.047617 6 7 8 9 10 6 H 0.000000 7 C 2.567887 0.000000 8 H 2.548470 1.073975 0.000000 9 H 2.973504 1.074314 1.808206 0.000000 10 C 3.408055 1.381199 2.128045 2.119483 0.000000 11 C 4.103558 2.411677 3.375974 2.707239 1.381517 12 H 3.727981 2.106968 2.426377 3.047617 1.076341 13 H 4.953563 3.375555 4.246963 3.760890 2.127724 14 H 4.444382 2.708638 3.762116 2.561964 2.119851 15 C 2.128045 2.800694 3.408055 3.251439 2.780596 16 H 2.426377 3.339125 3.727981 4.020025 3.146218 11 12 13 14 15 11 C 0.000000 12 H 2.106796 0.000000 13 H 1.074034 2.425062 0.000000 14 H 1.074465 3.047266 1.807513 0.000000 15 C 2.801118 3.146218 3.408878 3.256189 0.000000 16 H 3.339269 3.143274 3.728183 4.023883 1.076341 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371160 1.161047 1.067697 2 1 0 0.557284 1.700969 1.098505 3 1 0 -1.240693 1.756265 1.275489 4 6 0 0.690874 -1.004194 1.067429 5 1 0 1.685576 -0.599158 1.093228 6 1 0 0.630353 -2.056330 1.274235 7 6 0 0.690874 -1.004194 -1.067429 8 1 0 0.630353 -2.056330 -1.274235 9 1 0 1.685576 -0.599158 -1.093228 10 6 0 -0.371160 -0.182276 -1.390298 11 6 0 -0.371160 1.161047 -1.067697 12 1 0 -1.323840 -0.649210 -1.571637 13 1 0 -1.240693 1.756265 -1.275489 14 1 0 0.557284 1.700969 -1.098505 15 6 0 -0.371160 -0.182276 1.390298 16 1 0 -1.323840 -0.649210 1.571637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5387200 3.7650568 2.3832503 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9310795608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602793402 A.U. after 14 cycles Convg = 0.4370D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000033009 0.000694673 -0.000270686 2 1 -0.000216964 -0.000194108 0.000251802 3 1 0.000013343 -0.000030328 0.000064972 4 6 0.000317625 -0.000188861 -0.000562905 5 1 0.000021769 0.000010886 0.000030144 6 1 0.000047244 0.000022258 -0.000005950 7 6 -0.000481503 -0.000443491 0.000157755 8 1 -0.000015115 0.000002388 0.000050285 9 1 0.000023802 0.000011534 0.000028310 10 6 0.000161872 -0.000139031 0.000148908 11 6 -0.000484699 0.000550749 0.000136652 12 1 0.000189715 -0.000015664 -0.000108627 13 1 0.000070699 -0.000012052 0.000013247 14 1 0.000311441 -0.000025740 -0.000224717 15 6 0.000179330 -0.000133468 0.000133164 16 1 -0.000105550 -0.000109746 0.000157645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694673 RMS 0.000231285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000491118 RMS 0.000127165 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 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 --- -0.14830 0.00583 0.01396 0.01532 0.01983 Eigenvalues --- 0.02261 0.04084 0.04363 0.05265 0.05654 Eigenvalues --- 0.06264 0.06427 0.06611 0.07060 0.07296 Eigenvalues --- 0.07642 0.07849 0.08284 0.08321 0.08682 Eigenvalues --- 0.09763 0.10760 0.11163 0.14965 0.15060 Eigenvalues --- 0.15941 0.19262 0.25710 0.34341 0.34341 Eigenvalues --- 0.34364 0.34404 0.34536 0.34536 0.34568 Eigenvalues --- 0.34587 0.34598 0.36043 0.38572 0.40603 Eigenvalues --- 0.40651 0.509791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R8 1 0.60442 -0.57279 -0.18226 -0.18226 0.15571 R11 D13 D41 D38 D12 1 0.15571 -0.12876 0.12876 0.12062 -0.12062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00222 -0.00068 -0.00038 -0.14830 2 R2 -0.00193 -0.00274 0.00000 0.00583 3 R3 -0.48349 0.60442 0.00000 0.01396 4 R4 0.02956 -0.18226 0.00016 0.01532 5 R5 -0.00686 0.00078 0.00000 0.01983 6 R6 -0.00737 0.00135 -0.00030 0.02261 7 R7 0.32925 -0.57279 0.00000 0.04084 8 R8 -0.04764 0.15571 0.00006 0.04363 9 R9 -0.00737 0.00135 0.00000 0.05265 10 R10 -0.00686 0.00078 0.00008 0.05654 11 R11 -0.04764 0.15571 0.00000 0.06264 12 R12 0.02956 -0.18226 0.00000 0.06427 13 R13 -0.00374 -0.00556 0.00000 0.06611 14 R14 -0.00193 -0.00274 0.00016 0.07060 15 R15 -0.00222 -0.00068 0.00031 0.07296 16 R16 -0.00374 -0.00556 0.00009 0.07642 17 A1 -0.02213 0.02168 0.00000 0.07849 18 A2 -0.00772 -0.04187 0.00000 0.08284 19 A3 -0.01347 0.02668 -0.00023 0.08321 20 A4 -0.00699 -0.01696 0.00000 0.08682 21 A5 -0.04697 0.03802 -0.00005 0.09763 22 A6 0.16761 -0.10533 -0.00003 0.10760 23 A7 -0.01042 0.00150 0.00044 0.11163 24 A8 0.02142 0.03114 0.00000 0.14965 25 A9 0.00189 -0.02776 0.00009 0.15060 26 A10 -0.03191 -0.01004 0.00000 0.15941 27 A11 0.00603 -0.03419 0.00000 0.19262 28 A12 0.01464 0.09547 0.00028 0.25710 29 A13 -0.03191 -0.01004 0.00000 0.34341 30 A14 0.02142 0.03114 0.00000 0.34341 31 A15 0.01464 0.09547 -0.00004 0.34364 32 A16 -0.01042 0.00150 -0.00006 0.34404 33 A17 0.00603 -0.03419 0.00000 0.34536 34 A18 0.00189 -0.02776 0.00000 0.34536 35 A19 -0.01505 0.00589 -0.00002 0.34568 36 A20 -0.01390 0.00626 -0.00005 0.34587 37 A21 -0.02183 -0.00983 0.00000 0.34598 38 A22 0.16761 -0.10533 -0.00003 0.36043 39 A23 -0.00699 -0.01696 0.00000 0.38572 40 A24 -0.00772 -0.04187 0.00000 0.40603 41 A25 -0.04697 0.03802 0.00017 0.40651 42 A26 -0.01347 0.02668 0.00080 0.50979 43 A27 -0.02213 0.02168 0.000001000.00000 44 A28 -0.01505 0.00589 0.000001000.00000 45 A29 -0.02183 -0.00983 0.000001000.00000 46 A30 -0.01390 0.00626 0.000001000.00000 47 D1 0.01265 -0.00271 0.000001000.00000 48 D2 0.02539 -0.01042 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.01274 0.00771 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02539 0.01042 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01274 -0.00771 0.000001000.00000 55 D9 -0.01265 0.00271 0.000001000.00000 56 D10 -0.23057 0.06023 0.000001000.00000 57 D11 -0.07523 0.05209 0.000001000.00000 58 D12 -0.05733 -0.12062 0.000001000.00000 59 D13 0.09801 -0.12876 0.000001000.00000 60 D14 -0.14403 -0.04361 0.000001000.00000 61 D15 0.01130 -0.05175 0.000001000.00000 62 D16 -0.00962 0.00746 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.01066 0.00387 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.00962 -0.00746 0.000001000.00000 67 D21 -0.00104 -0.00359 0.000001000.00000 68 D22 0.00104 0.00359 0.000001000.00000 69 D23 0.01066 -0.00387 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.25605 0.02702 0.000001000.00000 72 D26 0.09903 0.03187 0.000001000.00000 73 D27 0.24779 -0.09607 0.000001000.00000 74 D28 0.09078 -0.09121 0.000001000.00000 75 D29 0.22122 -0.05770 0.000001000.00000 76 D30 0.06420 -0.05284 0.000001000.00000 77 D31 -0.22122 0.05770 0.000001000.00000 78 D32 -0.06420 0.05284 0.000001000.00000 79 D33 -0.24779 0.09607 0.000001000.00000 80 D34 -0.09078 0.09121 0.000001000.00000 81 D35 -0.25605 -0.02702 0.000001000.00000 82 D36 -0.09903 -0.03187 0.000001000.00000 83 D37 0.14403 0.04361 0.000001000.00000 84 D38 0.05733 0.12062 0.000001000.00000 85 D39 0.23057 -0.06023 0.000001000.00000 86 D40 -0.01130 0.05175 0.000001000.00000 87 D41 -0.09801 0.12876 0.000001000.00000 88 D42 0.07523 -0.05209 0.000001000.00000 RFO step: Lambda0=9.765914647D-07 Lambda=-1.17476519D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117027 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 ClnCor: largest displacement from symmetrization is 3.31D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 -0.00007 0.00000 -0.00026 -0.00026 2.03019 R2 2.02963 0.00001 0.00000 -0.00012 -0.00012 2.02951 R3 4.03531 -0.00015 0.00000 0.00701 0.00701 4.04233 R4 2.61069 0.00049 0.00000 0.00007 0.00007 2.61076 R5 2.03016 -0.00004 0.00000 -0.00012 -0.00012 2.03004 R6 2.02952 0.00001 0.00000 -0.00008 -0.00008 2.02944 R7 4.03430 0.00046 0.00000 0.00620 0.00620 4.04050 R8 2.61009 0.00029 0.00000 0.00049 0.00049 2.61057 R9 2.02952 0.00001 0.00000 -0.00008 -0.00008 2.02944 R10 2.03016 -0.00004 0.00000 -0.00012 -0.00012 2.03004 R11 2.61009 0.00029 0.00000 0.00049 0.00049 2.61057 R12 2.61069 0.00049 0.00000 0.00007 0.00007 2.61076 R13 2.03399 0.00002 0.00000 0.00021 0.00021 2.03420 R14 2.02963 0.00001 0.00000 -0.00012 -0.00012 2.02951 R15 2.03044 -0.00007 0.00000 -0.00026 -0.00026 2.03019 R16 2.03399 0.00002 0.00000 0.00021 0.00021 2.03420 A1 1.99934 0.00007 0.00000 0.00115 0.00114 2.00048 A2 1.59947 -0.00016 0.00000 -0.00256 -0.00256 1.59691 A3 2.07364 0.00005 0.00000 0.00079 0.00078 2.07442 A4 1.76549 -0.00005 0.00000 -0.00151 -0.00151 1.76398 A5 2.08712 0.00001 0.00000 0.00100 0.00099 2.08812 A6 1.80648 -0.00002 0.00000 -0.00159 -0.00159 1.80489 A7 2.00083 0.00000 0.00000 0.00045 0.00045 2.00128 A8 1.59481 0.00005 0.00000 -0.00011 -0.00011 1.59470 A9 2.07370 0.00001 0.00000 0.00054 0.00054 2.07424 A10 1.76457 0.00007 0.00000 -0.00108 -0.00108 1.76349 A11 2.08821 -0.00001 0.00000 0.00042 0.00042 2.08862 A12 1.80674 -0.00012 0.00000 -0.00147 -0.00147 1.80527 A13 1.76457 0.00007 0.00000 -0.00108 -0.00108 1.76349 A14 1.59481 0.00005 0.00000 -0.00011 -0.00011 1.59470 A15 1.80674 -0.00012 0.00000 -0.00147 -0.00147 1.80527 A16 2.00083 0.00000 0.00000 0.00045 0.00045 2.00128 A17 2.08821 -0.00001 0.00000 0.00042 0.00042 2.08862 A18 2.07370 0.00001 0.00000 0.00054 0.00054 2.07424 A19 2.12238 0.00021 0.00000 0.00062 0.00062 2.12300 A20 2.05083 -0.00013 0.00000 -0.00018 -0.00018 2.05065 A21 2.05010 -0.00007 0.00000 0.00008 0.00008 2.05018 A22 1.80648 -0.00002 0.00000 -0.00159 -0.00159 1.80489 A23 1.76549 -0.00005 0.00000 -0.00151 -0.00151 1.76398 A24 1.59947 -0.00016 0.00000 -0.00256 -0.00256 1.59691 A25 2.08712 0.00001 0.00000 0.00100 0.00099 2.08812 A26 2.07364 0.00005 0.00000 0.00079 0.00078 2.07442 A27 1.99934 0.00007 0.00000 0.00115 0.00114 2.00048 A28 2.12238 0.00021 0.00000 0.00062 0.00062 2.12300 A29 2.05010 -0.00007 0.00000 0.00008 0.00008 2.05018 A30 2.05083 -0.00013 0.00000 -0.00018 -0.00018 2.05065 D1 2.09753 0.00000 0.00000 -0.00021 -0.00021 2.09732 D2 -2.01460 -0.00003 0.00000 -0.00039 -0.00039 -2.01499 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.17106 0.00002 0.00000 0.00019 0.00019 -2.17087 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01460 0.00003 0.00000 0.00039 0.00039 2.01499 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17106 -0.00002 0.00000 -0.00019 -0.00019 2.17087 D9 -2.09753 0.00000 0.00000 0.00021 0.00021 -2.09732 D10 -0.61103 0.00025 0.00000 0.00657 0.00657 -0.60446 D11 2.90457 0.00026 0.00000 0.00506 0.00506 2.90963 D12 3.07084 -0.00002 0.00000 0.00031 0.00031 3.07114 D13 0.30325 -0.00001 0.00000 -0.00121 -0.00121 0.30205 D14 1.12627 0.00006 0.00000 0.00283 0.00283 1.12910 D15 -1.64131 0.00007 0.00000 0.00132 0.00132 -1.63999 D16 2.01495 0.00002 0.00000 0.00030 0.00030 2.01525 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09627 0.00000 0.00000 -0.00029 -0.00029 -2.09656 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01495 -0.00002 0.00000 -0.00030 -0.00030 -2.01525 D21 2.17197 -0.00003 0.00000 -0.00059 -0.00059 2.17138 D22 -2.17197 0.00003 0.00000 0.00059 0.00059 -2.17138 D23 2.09627 0.00000 0.00000 0.00029 0.00029 2.09656 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.60553 -0.00002 0.00000 -0.00372 -0.00373 0.60181 D26 -2.91022 -0.00002 0.00000 -0.00216 -0.00216 -2.91238 D27 -3.07051 -0.00001 0.00000 -0.00071 -0.00071 -3.07122 D28 -0.30308 0.00000 0.00000 0.00086 0.00086 -0.30222 D29 -1.12640 -0.00001 0.00000 -0.00289 -0.00289 -1.12929 D30 1.64103 -0.00001 0.00000 -0.00133 -0.00133 1.63971 D31 1.12640 0.00001 0.00000 0.00289 0.00289 1.12929 D32 -1.64103 0.00001 0.00000 0.00133 0.00133 -1.63971 D33 3.07051 0.00001 0.00000 0.00071 0.00071 3.07122 D34 0.30308 0.00000 0.00000 -0.00086 -0.00086 0.30222 D35 -0.60553 0.00002 0.00000 0.00372 0.00373 -0.60181 D36 2.91022 0.00002 0.00000 0.00216 0.00216 2.91238 D37 -1.12627 -0.00006 0.00000 -0.00283 -0.00283 -1.12910 D38 -3.07084 0.00002 0.00000 -0.00031 -0.00031 -3.07114 D39 0.61103 -0.00025 0.00000 -0.00657 -0.00657 0.60446 D40 1.64131 -0.00007 0.00000 -0.00132 -0.00132 1.63999 D41 -0.30325 0.00001 0.00000 0.00121 0.00121 -0.30205 D42 -2.90457 -0.00026 0.00000 -0.00506 -0.00506 -2.90963 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.004226 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-5.385401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664532 2.718268 0.041671 2 1 0 -0.056237 2.923528 -0.728097 3 1 0 1.087532 3.591128 0.502754 4 6 0 0.878180 0.387882 -0.544071 5 1 0 0.168926 0.448173 -1.348646 6 1 0 1.463296 -0.512532 -0.528960 7 6 0 -0.666989 -0.104463 0.849376 8 1 0 -0.379123 -1.099592 1.132549 9 1 0 -1.413354 -0.055997 0.078268 10 6 0 -0.599900 0.916906 1.777127 11 6 0 -0.881335 2.225700 1.435748 12 1 0 -0.002004 0.750804 2.656720 13 1 0 -0.756348 3.003603 2.165581 14 1 0 -1.642649 2.418041 0.702543 15 6 0 1.409154 1.557062 -0.034655 16 1 0 2.266352 1.473583 0.611096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074330 0.000000 3 H 1.073969 1.808008 0.000000 4 C 2.412351 2.708598 3.376456 0.000000 5 H 2.707755 2.561867 3.761606 1.074252 0.000000 6 H 3.376642 3.762332 4.248018 1.073934 1.808378 7 C 3.223841 3.468454 4.105592 2.138140 2.415669 8 H 4.105519 4.444295 4.954853 2.569911 2.975275 9 H 3.466338 3.371878 4.442537 2.415669 2.189493 10 C 2.802767 3.255495 3.409240 2.802239 3.252885 11 C 2.139107 2.418672 2.571246 3.223841 3.466338 12 H 3.339710 4.022519 3.727479 3.339385 4.020417 13 H 2.571246 2.978244 2.551484 4.105592 4.442537 14 H 2.418672 2.195211 2.978244 3.468454 3.371878 15 C 1.381553 2.120251 2.128303 1.381456 2.119993 16 H 2.106968 3.047983 2.425975 2.107173 3.048155 6 7 8 9 10 6 H 0.000000 7 C 2.569911 0.000000 8 H 2.549463 1.073934 0.000000 9 H 2.975275 1.074252 1.808378 0.000000 10 C 3.408535 1.381456 2.128494 2.119993 0.000000 11 C 4.105519 2.412351 3.376642 2.707755 1.381553 12 H 3.727155 2.107173 2.426784 3.048155 1.076454 13 H 4.954853 3.376456 4.248018 3.761606 2.128303 14 H 4.444295 2.708598 3.762332 2.561867 2.120251 15 C 2.128494 2.802239 3.408535 3.252885 2.780045 16 H 2.426784 3.339385 3.727155 4.020417 3.144029 11 12 13 14 15 11 C 0.000000 12 H 2.106968 0.000000 13 H 1.073969 2.425975 0.000000 14 H 1.074330 3.047983 1.808008 0.000000 15 C 2.802767 3.144029 3.409240 3.255495 0.000000 16 H 3.339710 3.138857 3.727479 4.022519 1.076454 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371564 1.161296 1.069553 2 1 0 0.556941 1.700995 1.097606 3 1 0 -1.241414 1.756491 1.275742 4 6 0 0.691689 -1.004098 1.069070 5 1 0 1.686133 -0.598587 1.094747 6 1 0 0.631365 -2.056428 1.274732 7 6 0 0.691689 -1.004098 -1.069070 8 1 0 0.631365 -2.056428 -1.274732 9 1 0 1.686133 -0.598587 -1.094747 10 6 0 -0.371564 -0.182574 -1.390023 11 6 0 -0.371564 1.161296 -1.069553 12 1 0 -1.324392 -0.650211 -1.569429 13 1 0 -1.241414 1.756491 -1.275742 14 1 0 0.556941 1.700995 -1.097606 15 6 0 -0.371564 -0.182574 1.390023 16 1 0 -1.324392 -0.650211 1.569429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358976 3.7601478 2.3809917 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8519551105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602800532 A.U. after 10 cycles Convg = 0.1582D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000045452 0.000182588 -0.000058183 2 1 -0.000107910 -0.000127232 0.000107881 3 1 0.000059160 -0.000032946 0.000015068 4 6 0.000075994 -0.000062539 -0.000077876 5 1 0.000027006 0.000031861 -0.000013885 6 1 0.000080492 0.000043896 -0.000023903 7 6 -0.000055923 -0.000104572 0.000041087 8 1 -0.000040707 0.000005278 0.000085395 9 1 -0.000024885 0.000015327 0.000032910 10 6 -0.000077555 0.000014970 0.000037084 11 6 -0.000117595 0.000130635 0.000088855 12 1 0.000074253 0.000005764 -0.000145707 13 1 0.000022525 -0.000044619 0.000048105 14 1 0.000148765 -0.000045446 -0.000123590 15 6 0.000033400 0.000050324 -0.000062976 16 1 -0.000142470 -0.000063291 0.000049736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182588 RMS 0.000077494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169389 RMS 0.000051225 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 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 --- -0.14358 0.00583 0.01399 0.01660 0.01704 Eigenvalues --- 0.01982 0.04077 0.04309 0.05261 0.05631 Eigenvalues --- 0.06270 0.06420 0.06599 0.07174 0.07308 Eigenvalues --- 0.07648 0.07851 0.08282 0.08382 0.08680 Eigenvalues --- 0.09741 0.10572 0.10862 0.14973 0.15070 Eigenvalues --- 0.15917 0.19252 0.25461 0.34341 0.34341 Eigenvalues --- 0.34364 0.34406 0.34536 0.34536 0.34568 Eigenvalues --- 0.34587 0.34598 0.35987 0.38575 0.40603 Eigenvalues --- 0.40628 0.512551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R3 R12 R4 R8 1 0.59025 -0.58517 0.18030 0.18030 -0.15817 R11 D13 D41 D38 D12 1 -0.15817 0.12660 -0.12660 -0.12387 0.12387 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00228 0.00076 0.00011 -0.14358 2 R2 -0.00197 0.00277 0.00000 0.00583 3 R3 -0.48388 -0.58517 0.00000 0.01399 4 R4 0.02958 0.18030 0.00018 0.01660 5 R5 -0.00691 -0.00095 0.00007 0.01704 6 R6 -0.00742 -0.00131 0.00000 0.01982 7 R7 0.33030 0.59025 0.00000 0.04077 8 R8 -0.04771 -0.15817 0.00004 0.04309 9 R9 -0.00742 -0.00131 0.00000 0.05261 10 R10 -0.00691 -0.00095 -0.00004 0.05631 11 R11 -0.04771 -0.15817 0.00000 0.06270 12 R12 0.02958 0.18030 0.00000 0.06420 13 R13 -0.00374 0.00499 0.00000 0.06599 14 R14 -0.00197 0.00277 -0.00004 0.07174 15 R15 -0.00228 0.00076 -0.00010 0.07308 16 R16 -0.00374 0.00499 0.00001 0.07648 17 A1 -0.02181 -0.02316 0.00000 0.07851 18 A2 -0.00851 0.04593 0.00000 0.08282 19 A3 -0.01292 -0.02510 -0.00006 0.08382 20 A4 -0.00719 0.01496 0.00000 0.08680 21 A5 -0.04651 -0.03572 -0.00005 0.09741 22 A6 0.16780 0.10065 0.00023 0.10572 23 A7 -0.01021 -0.00131 -0.00018 0.10862 24 A8 0.02085 -0.03644 0.00000 0.14973 25 A9 0.00200 0.02808 0.00005 0.15070 26 A10 -0.03219 0.00852 0.00000 0.15917 27 A11 0.00618 0.03887 0.00000 0.19252 28 A12 0.01457 -0.09985 0.00021 0.25461 29 A13 -0.03219 0.00852 0.00000 0.34341 30 A14 0.02085 -0.03644 0.00000 0.34341 31 A15 0.01457 -0.09985 -0.00001 0.34364 32 A16 -0.01021 -0.00131 -0.00003 0.34406 33 A17 0.00618 0.03887 0.00000 0.34536 34 A18 0.00200 0.02808 0.00000 0.34536 35 A19 -0.01497 -0.00311 -0.00001 0.34568 36 A20 -0.01375 -0.00561 -0.00003 0.34587 37 A21 -0.02173 0.00818 0.00000 0.34598 38 A22 0.16780 0.10065 -0.00016 0.35987 39 A23 -0.00719 0.01496 0.00000 0.38575 40 A24 -0.00851 0.04593 0.00000 0.40603 41 A25 -0.04651 -0.03572 0.00001 0.40628 42 A26 -0.01292 -0.02510 0.00002 0.51255 43 A27 -0.02181 -0.02315 0.000001000.00000 44 A28 -0.01497 -0.00311 0.000001000.00000 45 A29 -0.02173 0.00818 0.000001000.00000 46 A30 -0.01375 -0.00561 0.000001000.00000 47 D1 0.01240 0.00421 0.000001000.00000 48 D2 0.02521 0.01142 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.01281 -0.00721 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02521 -0.01142 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01281 0.00721 0.000001000.00000 55 D9 -0.01240 -0.00421 0.000001000.00000 56 D10 -0.22977 -0.05494 0.000001000.00000 57 D11 -0.07472 -0.05221 0.000001000.00000 58 D12 -0.05702 0.12387 0.000001000.00000 59 D13 0.09802 0.12660 0.000001000.00000 60 D14 -0.14391 0.05149 0.000001000.00000 61 D15 0.01114 0.05421 0.000001000.00000 62 D16 -0.00958 -0.00861 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.01055 -0.00208 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.00958 0.00861 0.000001000.00000 67 D21 -0.00098 0.00653 0.000001000.00000 68 D22 0.00098 -0.00653 0.000001000.00000 69 D23 0.01055 0.00208 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.25542 -0.04385 0.000001000.00000 72 D26 0.09871 -0.04376 0.000001000.00000 73 D27 0.24818 0.09086 0.000001000.00000 74 D28 0.09147 0.09094 0.000001000.00000 75 D29 0.22128 0.04973 0.000001000.00000 76 D30 0.06457 0.04982 0.000001000.00000 77 D31 -0.22128 -0.04973 0.000001000.00000 78 D32 -0.06457 -0.04982 0.000001000.00000 79 D33 -0.24818 -0.09086 0.000001000.00000 80 D34 -0.09147 -0.09094 0.000001000.00000 81 D35 -0.25542 0.04385 0.000001000.00000 82 D36 -0.09871 0.04376 0.000001000.00000 83 D37 0.14391 -0.05149 0.000001000.00000 84 D38 0.05702 -0.12387 0.000001000.00000 85 D39 0.22977 0.05494 0.000001000.00000 86 D40 -0.01114 -0.05421 0.000001000.00000 87 D41 -0.09802 -0.12660 0.000001000.00000 88 D42 0.07472 0.05221 0.000001000.00000 RFO step: Lambda0=8.315854665D-08 Lambda=-3.66293611D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102195 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03019 -0.00003 0.00000 -0.00014 -0.00014 2.03005 R2 2.02951 0.00000 0.00000 -0.00005 -0.00005 2.02946 R3 4.04233 -0.00007 0.00000 0.00306 0.00306 4.04538 R4 2.61076 0.00001 0.00000 -0.00040 -0.00040 2.61035 R5 2.03004 -0.00001 0.00000 -0.00004 -0.00004 2.03000 R6 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R7 4.04050 0.00017 0.00000 0.00313 0.00313 4.04363 R8 2.61057 0.00000 0.00000 0.00010 0.00010 2.61067 R9 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R10 2.03004 -0.00001 0.00000 -0.00004 -0.00004 2.03000 R11 2.61057 0.00000 0.00000 0.00010 0.00010 2.61067 R12 2.61076 0.00001 0.00000 -0.00040 -0.00040 2.61035 R13 2.03420 -0.00008 0.00000 -0.00015 -0.00015 2.03405 R14 2.02951 0.00000 0.00000 -0.00005 -0.00005 2.02946 R15 2.03019 -0.00003 0.00000 -0.00014 -0.00014 2.03005 R16 2.03420 -0.00008 0.00000 -0.00015 -0.00015 2.03405 A1 2.00048 0.00006 0.00000 0.00086 0.00086 2.00134 A2 1.59691 -0.00009 0.00000 -0.00186 -0.00186 1.59505 A3 2.07442 0.00001 0.00000 0.00014 0.00014 2.07456 A4 1.76398 0.00001 0.00000 0.00009 0.00009 1.76407 A5 2.08812 -0.00003 0.00000 0.00029 0.00028 2.08840 A6 1.80489 -0.00001 0.00000 -0.00075 -0.00075 1.80414 A7 2.00128 0.00002 0.00000 0.00032 0.00032 2.00160 A8 1.59470 0.00003 0.00000 0.00040 0.00040 1.59510 A9 2.07424 -0.00001 0.00000 0.00003 0.00003 2.07428 A10 1.76349 0.00008 0.00000 0.00024 0.00023 1.76372 A11 2.08862 -0.00004 0.00000 -0.00022 -0.00022 2.08840 A12 1.80527 -0.00005 0.00000 -0.00081 -0.00081 1.80446 A13 1.76349 0.00008 0.00000 0.00024 0.00023 1.76372 A14 1.59470 0.00003 0.00000 0.00040 0.00040 1.59510 A15 1.80527 -0.00005 0.00000 -0.00081 -0.00081 1.80446 A16 2.00128 0.00002 0.00000 0.00032 0.00032 2.00160 A17 2.08862 -0.00004 0.00000 -0.00022 -0.00022 2.08840 A18 2.07424 -0.00001 0.00000 0.00003 0.00003 2.07428 A19 2.12300 0.00013 0.00000 0.00065 0.00065 2.12365 A20 2.05065 -0.00009 0.00000 -0.00059 -0.00059 2.05005 A21 2.05018 -0.00005 0.00000 -0.00023 -0.00023 2.04996 A22 1.80489 -0.00001 0.00000 -0.00075 -0.00075 1.80414 A23 1.76398 0.00001 0.00000 0.00009 0.00009 1.76407 A24 1.59691 -0.00009 0.00000 -0.00186 -0.00186 1.59505 A25 2.08812 -0.00003 0.00000 0.00029 0.00028 2.08840 A26 2.07442 0.00001 0.00000 0.00014 0.00014 2.07456 A27 2.00048 0.00006 0.00000 0.00086 0.00086 2.00134 A28 2.12300 0.00013 0.00000 0.00065 0.00065 2.12365 A29 2.05018 -0.00005 0.00000 -0.00023 -0.00023 2.04996 A30 2.05065 -0.00009 0.00000 -0.00059 -0.00059 2.05005 D1 2.09732 -0.00001 0.00000 -0.00052 -0.00052 2.09680 D2 -2.01499 -0.00004 0.00000 -0.00047 -0.00047 -2.01546 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.17087 0.00002 0.00000 -0.00005 -0.00005 -2.17093 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01499 0.00004 0.00000 0.00047 0.00047 2.01546 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17087 -0.00002 0.00000 0.00005 0.00005 2.17093 D9 -2.09732 0.00001 0.00000 0.00052 0.00052 -2.09680 D10 -0.60446 0.00010 0.00000 0.00390 0.00390 -0.60056 D11 2.90963 0.00013 0.00000 0.00457 0.00457 2.91420 D12 3.07114 0.00000 0.00000 0.00101 0.00101 3.07215 D13 0.30205 0.00003 0.00000 0.00168 0.00168 0.30372 D14 1.12910 0.00000 0.00000 0.00129 0.00129 1.13039 D15 -1.63999 0.00003 0.00000 0.00195 0.00195 -1.63804 D16 2.01525 0.00003 0.00000 0.00045 0.00045 2.01570 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09656 0.00001 0.00000 -0.00002 -0.00002 -2.09658 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01525 -0.00003 0.00000 -0.00045 -0.00045 -2.01570 D21 2.17138 -0.00003 0.00000 -0.00047 -0.00047 2.17091 D22 -2.17138 0.00003 0.00000 0.00047 0.00047 -2.17091 D23 2.09656 -0.00001 0.00000 0.00002 0.00002 2.09658 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.60181 0.00003 0.00000 -0.00125 -0.00125 0.60056 D26 -2.91238 0.00001 0.00000 -0.00184 -0.00184 -2.91422 D27 -3.07122 -0.00002 0.00000 -0.00087 -0.00088 -3.07210 D28 -0.30222 -0.00005 0.00000 -0.00147 -0.00147 -0.30369 D29 -1.12929 0.00002 0.00000 -0.00126 -0.00126 -1.13055 D30 1.63971 0.00000 0.00000 -0.00185 -0.00185 1.63786 D31 1.12929 -0.00002 0.00000 0.00126 0.00126 1.13055 D32 -1.63971 0.00000 0.00000 0.00185 0.00185 -1.63786 D33 3.07122 0.00002 0.00000 0.00087 0.00088 3.07210 D34 0.30222 0.00005 0.00000 0.00147 0.00147 0.30369 D35 -0.60181 -0.00003 0.00000 0.00125 0.00125 -0.60056 D36 2.91238 -0.00001 0.00000 0.00184 0.00184 2.91422 D37 -1.12910 0.00000 0.00000 -0.00129 -0.00129 -1.13039 D38 -3.07114 0.00000 0.00000 -0.00101 -0.00101 -3.07215 D39 0.60446 -0.00010 0.00000 -0.00390 -0.00390 0.60056 D40 1.63999 -0.00003 0.00000 -0.00195 -0.00195 1.63804 D41 -0.30205 -0.00003 0.00000 -0.00168 -0.00168 -0.30372 D42 -2.90963 -0.00013 0.00000 -0.00457 -0.00457 -2.91420 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003751 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-1.789843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665123 2.718630 0.041213 2 1 0 -0.057055 2.922940 -0.727383 3 1 0 1.088174 3.591480 0.502209 4 6 0 0.878629 0.387996 -0.544805 5 1 0 0.169702 0.448441 -1.349625 6 1 0 1.464132 -0.512154 -0.529550 7 6 0 -0.667738 -0.104731 0.849723 8 1 0 -0.379842 -1.099709 1.133361 9 1 0 -1.414400 -0.056310 0.078932 10 6 0 -0.599741 0.917088 1.776990 11 6 0 -0.881913 2.225689 1.436343 12 1 0 -0.000019 0.751209 2.655283 13 1 0 -0.757007 3.003541 2.166209 14 1 0 -1.641745 2.418002 0.701705 15 6 0 1.408957 1.557130 -0.034472 16 1 0 2.264775 1.472852 0.612871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074254 0.000000 3 H 1.073945 1.808422 0.000000 4 C 2.412644 2.708280 3.376752 0.000000 5 H 2.708067 2.561591 3.761858 1.074229 0.000000 6 H 3.376707 3.762050 4.248022 1.073926 1.808539 7 C 3.225147 3.467995 4.106820 2.139798 2.417527 8 H 4.106635 4.443903 4.955874 2.571625 2.977246 9 H 3.467871 3.371715 4.443919 2.417527 2.192015 10 C 2.803276 3.254203 3.409765 2.802899 3.253827 11 C 2.140724 2.418318 2.572788 3.225147 3.467871 12 H 3.338640 4.020211 3.726531 3.338339 4.019921 13 H 2.572788 2.978138 2.553285 4.106820 4.443919 14 H 2.418318 2.192828 2.978138 3.467995 3.371715 15 C 1.381340 2.120083 2.128264 1.381507 2.120040 16 H 2.106571 3.047939 2.425947 2.106782 3.047974 6 7 8 9 10 6 H 0.000000 7 C 2.571625 0.000000 8 H 2.551614 1.073926 0.000000 9 H 2.977246 1.074229 1.808539 0.000000 10 C 3.409168 1.381507 2.128399 2.120040 0.000000 11 C 4.106635 2.412644 3.376707 2.708067 1.381340 12 H 3.725988 2.106782 2.426192 3.047974 1.076374 13 H 4.955874 3.376752 4.248022 3.761858 2.128264 14 H 4.443903 2.708280 3.762050 2.561591 2.120083 15 C 2.128399 2.802899 3.409168 3.253827 2.779552 16 H 2.426192 3.338339 3.725988 4.019921 3.141576 11 12 13 14 15 11 C 0.000000 12 H 2.106571 0.000000 13 H 1.073945 2.425947 0.000000 14 H 1.074254 3.047939 1.808422 0.000000 15 C 2.803276 3.141576 3.409765 3.254203 0.000000 16 H 3.338640 3.133929 3.726531 4.020211 1.076374 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178373 1.206301 1.070362 2 1 0 1.249719 1.280883 1.096414 3 1 0 -0.339967 2.123978 1.276642 4 6 0 0.178373 -1.206343 1.069899 5 1 0 1.249707 -1.280708 1.096008 6 1 0 -0.340032 -2.124044 1.275807 7 6 0 0.178373 -1.206343 -1.069899 8 1 0 -0.340032 -2.124044 -1.275807 9 1 0 1.249707 -1.280708 -1.096008 10 6 0 -0.414031 0.000013 -1.389776 11 6 0 0.178373 1.206301 -1.070362 12 1 0 -1.475721 0.000067 -1.566964 13 1 0 -0.339967 2.123978 -1.276642 14 1 0 1.249719 1.280883 -1.096414 15 6 0 -0.414031 0.000013 1.389776 16 1 0 -1.475721 0.000067 1.566964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350883 3.7582787 2.3801157 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8289497151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687432. SCF Done: E(RHF) = -231.602802455 A.U. after 12 cycles Convg = 0.5528D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000043207 0.000058095 -0.000052003 2 1 -0.000019463 -0.000035577 0.000011979 3 1 0.000012919 -0.000030460 0.000029128 4 6 -0.000099580 -0.000061857 0.000081497 5 1 0.000011417 0.000005835 -0.000030435 6 1 0.000034326 0.000020087 -0.000006495 7 6 0.000101784 0.000002304 -0.000100095 8 1 -0.000014331 0.000004583 0.000037384 9 1 -0.000031118 -0.000007718 0.000007924 10 6 -0.000029322 0.000036400 0.000019181 11 6 -0.000070242 0.000021946 0.000050306 12 1 -0.000002209 -0.000008042 -0.000008928 13 1 0.000036999 -0.000022787 0.000007412 14 1 0.000023991 -0.000021731 -0.000027208 15 6 0.000007258 0.000048055 -0.000013807 16 1 -0.000005635 -0.000009133 -0.000005838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101784 RMS 0.000039517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043620 RMS 0.000015441 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 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 --- -0.14081 0.00583 0.01400 0.01755 0.01976 Eigenvalues --- 0.01982 0.04073 0.04237 0.05260 0.05632 Eigenvalues --- 0.06274 0.06420 0.06595 0.07170 0.07308 Eigenvalues --- 0.07718 0.07850 0.08280 0.08353 0.08681 Eigenvalues --- 0.09731 0.10266 0.10898 0.14971 0.15062 Eigenvalues --- 0.15904 0.19251 0.25458 0.34341 0.34341 Eigenvalues --- 0.34365 0.34409 0.34536 0.34536 0.34568 Eigenvalues --- 0.34598 0.34599 0.35994 0.38576 0.40604 Eigenvalues --- 0.40610 0.515051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R7 R12 R4 R8 1 0.59159 -0.58442 -0.17978 -0.17978 0.15899 R11 D38 D12 D13 D41 1 0.15899 0.11598 -0.11598 -0.10706 0.10706 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00231 -0.00063 0.00008 -0.14081 2 R2 -0.00199 -0.00307 0.00000 0.00583 3 R3 -0.48419 0.59159 0.00000 0.01400 4 R4 0.02954 -0.17978 0.00001 0.01755 5 R5 -0.00693 0.00111 -0.00001 0.01976 6 R6 -0.00744 0.00095 0.00000 0.01982 7 R7 0.33085 -0.58442 0.00000 0.04073 8 R8 -0.04777 0.15899 0.00001 0.04237 9 R9 -0.00744 0.00095 0.00000 0.05260 10 R10 -0.00693 0.00111 0.00001 0.05632 11 R11 -0.04777 0.15899 0.00000 0.06274 12 R12 0.02954 -0.17978 0.00000 0.06420 13 R13 -0.00377 -0.00385 0.00000 0.06595 14 R14 -0.00199 -0.00307 -0.00001 0.07170 15 R15 -0.00231 -0.00063 -0.00003 0.07308 16 R16 -0.00377 -0.00385 -0.00001 0.07718 17 A1 -0.02163 0.02368 0.00000 0.07850 18 A2 -0.00895 -0.05692 0.00000 0.08280 19 A3 -0.01263 0.02378 0.00000 0.08353 20 A4 -0.00716 -0.00702 0.00000 0.08681 21 A5 -0.04639 0.03662 -0.00001 0.09731 22 A6 0.16791 -0.09930 0.00008 0.10266 23 A7 -0.01009 0.00210 -0.00004 0.10898 24 A8 0.02061 0.03578 0.00000 0.14971 25 A9 0.00204 -0.02710 0.00003 0.15062 26 A10 -0.03223 -0.00725 0.00000 0.15904 27 A11 0.00621 -0.04159 0.00000 0.19251 28 A12 0.01449 0.10136 0.00004 0.25458 29 A13 -0.03223 -0.00725 0.00000 0.34341 30 A14 0.02061 0.03578 0.00000 0.34341 31 A15 0.01449 0.10136 0.00000 0.34365 32 A16 -0.01009 0.00210 -0.00001 0.34409 33 A17 0.00621 -0.04159 0.00000 0.34536 34 A18 0.00204 -0.02710 0.00000 0.34536 35 A19 -0.01496 0.00367 -0.00001 0.34568 36 A20 -0.01380 0.00204 0.00000 0.34598 37 A21 -0.02176 -0.00878 0.00002 0.34599 38 A22 0.16791 -0.09930 -0.00002 0.35994 39 A23 -0.00716 -0.00702 0.00000 0.38576 40 A24 -0.00895 -0.05692 0.00000 0.40604 41 A25 -0.04639 0.03662 -0.00001 0.40610 42 A26 -0.01263 0.02378 0.00000 0.51505 43 A27 -0.02163 0.02368 0.000001000.00000 44 A28 -0.01496 0.00367 0.000001000.00000 45 A29 -0.02176 -0.00878 0.000001000.00000 46 A30 -0.01380 0.00204 0.000001000.00000 47 D1 0.01215 -0.00818 0.000001000.00000 48 D2 0.02509 -0.01046 0.000001000.00000 49 D3 0.00000 0.00000 0.000001000.00000 50 D4 -0.01295 0.00228 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.02509 0.01046 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01295 -0.00228 0.000001000.00000 55 D9 -0.01215 0.00818 0.000001000.00000 56 D10 -0.22928 0.06423 0.000001000.00000 57 D11 -0.07419 0.07315 0.000001000.00000 58 D12 -0.05680 -0.11598 0.000001000.00000 59 D13 0.09829 -0.10706 0.000001000.00000 60 D14 -0.14388 -0.05483 0.000001000.00000 61 D15 0.01121 -0.04591 0.000001000.00000 62 D16 -0.00953 0.00945 0.000001000.00000 63 D17 0.00000 0.00000 0.000001000.00000 64 D18 -0.01050 0.00102 0.000001000.00000 65 D19 0.00000 0.00000 0.000001000.00000 66 D20 0.00953 -0.00945 0.000001000.00000 67 D21 -0.00097 -0.00843 0.000001000.00000 68 D22 0.00097 0.00843 0.000001000.00000 69 D23 0.01050 -0.00102 0.000001000.00000 70 D24 0.00000 0.00000 0.000001000.00000 71 D25 0.25515 0.04758 0.000001000.00000 72 D26 0.09843 0.03646 0.000001000.00000 73 D27 0.24834 -0.08890 0.000001000.00000 74 D28 0.09162 -0.10002 0.000001000.00000 75 D29 0.22134 -0.04646 0.000001000.00000 76 D30 0.06462 -0.05758 0.000001000.00000 77 D31 -0.22134 0.04646 0.000001000.00000 78 D32 -0.06462 0.05758 0.000001000.00000 79 D33 -0.24834 0.08890 0.000001000.00000 80 D34 -0.09162 0.10002 0.000001000.00000 81 D35 -0.25515 -0.04758 0.000001000.00000 82 D36 -0.09843 -0.03646 0.000001000.00000 83 D37 0.14388 0.05483 0.000001000.00000 84 D38 0.05680 0.11598 0.000001000.00000 85 D39 0.22928 -0.06423 0.000001000.00000 86 D40 -0.01121 0.04591 0.000001000.00000 87 D41 -0.09829 0.10706 0.000001000.00000 88 D42 0.07419 -0.07315 0.000001000.00000 RFO step: Lambda0=5.109628914D-08 Lambda=-1.22316453D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018133 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.95D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00000 0.00000 0.00000 0.00000 2.03004 R2 2.02946 -0.00001 0.00000 -0.00001 -0.00001 2.02945 R3 4.04538 0.00002 0.00000 -0.00074 -0.00074 4.04464 R4 2.61035 -0.00002 0.00000 0.00013 0.00013 2.61048 R5 2.03000 0.00002 0.00000 0.00004 0.00004 2.03004 R6 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R7 4.04363 -0.00004 0.00000 0.00022 0.00022 4.04385 R8 2.61067 0.00002 0.00000 -0.00002 -0.00002 2.61065 R9 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R10 2.03000 0.00002 0.00000 0.00004 0.00004 2.03004 R11 2.61067 0.00002 0.00000 -0.00002 -0.00002 2.61065 R12 2.61035 -0.00002 0.00000 0.00013 0.00013 2.61048 R13 2.03405 -0.00001 0.00000 0.00001 0.00001 2.03406 R14 2.02946 -0.00001 0.00000 -0.00001 -0.00001 2.02945 R15 2.03005 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.03405 -0.00001 0.00000 0.00001 0.00001 2.03406 A1 2.00134 0.00002 0.00000 0.00018 0.00018 2.00152 A2 1.59505 -0.00002 0.00000 -0.00010 -0.00010 1.59495 A3 2.07456 0.00000 0.00000 -0.00007 -0.00007 2.07449 A4 1.76407 0.00000 0.00000 0.00006 0.00006 1.76413 A5 2.08840 -0.00001 0.00000 -0.00017 -0.00017 2.08823 A6 1.80414 -0.00001 0.00000 0.00015 0.00015 1.80430 A7 2.00160 0.00001 0.00000 0.00001 0.00001 2.00162 A8 1.59510 0.00001 0.00000 0.00011 0.00011 1.59521 A9 2.07428 0.00000 0.00000 0.00005 0.00005 2.07432 A10 1.76372 0.00003 0.00000 0.00024 0.00024 1.76396 A11 2.08840 -0.00003 0.00000 -0.00021 -0.00021 2.08819 A12 1.80446 0.00000 0.00000 -0.00002 -0.00002 1.80444 A13 1.76372 0.00003 0.00000 0.00024 0.00024 1.76396 A14 1.59510 0.00001 0.00000 0.00011 0.00011 1.59521 A15 1.80446 0.00000 0.00000 -0.00002 -0.00002 1.80444 A16 2.00160 0.00001 0.00000 0.00001 0.00001 2.00162 A17 2.08840 -0.00003 0.00000 -0.00021 -0.00021 2.08819 A18 2.07428 0.00000 0.00000 0.00005 0.00005 2.07432 A19 2.12365 0.00003 0.00000 0.00007 0.00007 2.12372 A20 2.05005 -0.00002 0.00000 -0.00012 -0.00012 2.04994 A21 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 A22 1.80414 -0.00001 0.00000 0.00015 0.00015 1.80430 A23 1.76407 0.00000 0.00000 0.00006 0.00006 1.76413 A24 1.59505 -0.00002 0.00000 -0.00010 -0.00010 1.59495 A25 2.08840 -0.00001 0.00000 -0.00017 -0.00017 2.08823 A26 2.07456 0.00000 0.00000 -0.00007 -0.00007 2.07449 A27 2.00134 0.00002 0.00000 0.00018 0.00018 2.00152 A28 2.12365 0.00003 0.00000 0.00007 0.00007 2.12372 A29 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 A30 2.05005 -0.00002 0.00000 -0.00012 -0.00012 2.04994 D1 2.09680 -0.00001 0.00000 -0.00008 -0.00008 2.09672 D2 -2.01546 -0.00002 0.00000 -0.00017 -0.00017 -2.01563 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.17093 0.00001 0.00000 0.00010 0.00010 -2.17083 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01546 0.00002 0.00000 0.00017 0.00017 2.01563 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17093 -0.00001 0.00000 -0.00010 -0.00010 2.17083 D9 -2.09680 0.00001 0.00000 0.00008 0.00008 -2.09672 D10 -0.60056 0.00001 0.00000 -0.00008 -0.00008 -0.60064 D11 2.91420 0.00002 0.00000 0.00009 0.00009 2.91429 D12 3.07215 -0.00002 0.00000 -0.00003 -0.00003 3.07213 D13 0.30372 -0.00001 0.00000 0.00015 0.00015 0.30387 D14 1.13039 -0.00001 0.00000 -0.00013 -0.00013 1.13026 D15 -1.63804 0.00000 0.00000 0.00004 0.00004 -1.63800 D16 2.01570 0.00001 0.00000 0.00007 0.00007 2.01577 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09658 0.00000 0.00000 -0.00008 -0.00008 -2.09665 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01570 -0.00001 0.00000 -0.00007 -0.00007 -2.01577 D21 2.17091 -0.00002 0.00000 -0.00014 -0.00014 2.17076 D22 -2.17091 0.00002 0.00000 0.00014 0.00014 -2.17076 D23 2.09658 0.00000 0.00000 0.00008 0.00008 2.09665 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.60056 0.00002 0.00000 0.00035 0.00035 0.60091 D26 -2.91422 0.00002 0.00000 0.00020 0.00020 -2.91402 D27 -3.07210 -0.00001 0.00000 0.00004 0.00004 -3.07206 D28 -0.30369 -0.00002 0.00000 -0.00011 -0.00011 -0.30380 D29 -1.13055 0.00001 0.00000 0.00022 0.00022 -1.13033 D30 1.63786 0.00000 0.00000 0.00007 0.00007 1.63793 D31 1.13055 -0.00001 0.00000 -0.00022 -0.00022 1.13033 D32 -1.63786 0.00000 0.00000 -0.00007 -0.00007 -1.63793 D33 3.07210 0.00001 0.00000 -0.00004 -0.00004 3.07206 D34 0.30369 0.00002 0.00000 0.00011 0.00011 0.30380 D35 -0.60056 -0.00002 0.00000 -0.00035 -0.00035 -0.60091 D36 2.91422 -0.00002 0.00000 -0.00020 -0.00020 2.91402 D37 -1.13039 0.00001 0.00000 0.00013 0.00013 -1.13026 D38 -3.07215 0.00002 0.00000 0.00003 0.00003 -3.07213 D39 0.60056 -0.00001 0.00000 0.00008 0.00008 0.60064 D40 1.63804 0.00000 0.00000 -0.00004 -0.00004 1.63800 D41 -0.30372 0.00001 0.00000 -0.00015 -0.00015 -0.30387 D42 -2.91420 -0.00002 0.00000 -0.00009 -0.00009 -2.91429 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-3.561175D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 1.0885 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0868 1.098 -DE/DX = 0.0 ! ! R3 R(1,11) 2.1407 3.362 1.5481 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3813 1.3335 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0742 1.098 1.0868 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0739 1.0997 1.0885 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1398 1.5481 3.362 -DE/DX = 0.0 ! ! R8 R(4,15) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0739 1.0997 1.0885 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0742 1.098 1.0868 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3813 1.3335 1.5042 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0739 1.0868 1.098 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0743 1.0885 1.0997 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6681 116.4776 106.6601 -DE/DX = 0.0 ! ! A2 A(2,1,11) 91.3896 111.9555 111.4156 -DE/DX = 0.0 ! ! A3 A(2,1,15) 118.8634 121.6516 112.9109 -DE/DX = 0.0 ! ! A4 A(3,1,11) 101.074 98.0318 112.9152 -DE/DX = 0.0 ! ! A5 A(3,1,15) 119.6565 121.8702 113.0432 -DE/DX = 0.0 ! ! A6 A(11,1,15) 103.3698 61.0382 100.0 -DE/DX = 0.0 ! ! A7 A(5,4,6) 114.6834 106.6601 116.4776 -DE/DX = 0.0 ! ! A8 A(5,4,7) 91.3927 112.9152 98.0318 -DE/DX = 0.0 ! ! A9 A(5,4,15) 118.8473 113.0432 121.8702 -DE/DX = 0.0 ! ! A10 A(6,4,7) 101.054 111.4156 111.9555 -DE/DX = 0.0 ! ! A11 A(6,4,15) 119.6566 112.9109 121.6516 -DE/DX = 0.0 ! ! A12 A(7,4,15) 103.3879 100.0 61.0382 -DE/DX = 0.0 ! ! A13 A(4,7,8) 101.054 111.4156 111.9555 -DE/DX = 0.0 ! ! A14 A(4,7,9) 91.3927 112.9152 98.0318 -DE/DX = 0.0 ! ! A15 A(4,7,10) 103.3879 100.0 61.0382 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.6834 106.6601 116.4776 -DE/DX = 0.0 ! ! A17 A(8,7,10) 119.6566 112.9109 121.6516 -DE/DX = 0.0 ! ! A18 A(9,7,10) 118.8473 113.0432 121.8702 -DE/DX = 0.0 ! ! A19 A(7,10,11) 121.6761 125.2867 125.2867 -DE/DX = 0.0 ! ! A20 A(7,10,12) 117.4594 115.7269 118.9818 -DE/DX = 0.0 ! ! A21 A(11,10,12) 117.4538 118.9818 115.7269 -DE/DX = 0.0 ! ! A22 A(1,11,10) 103.3698 61.0382 100.0 -DE/DX = 0.0 ! ! A23 A(1,11,13) 101.074 98.0318 112.9152 -DE/DX = 0.0 ! ! A24 A(1,11,14) 91.3896 111.9555 111.4156 -DE/DX = 0.0 ! ! A25 A(10,11,13) 119.6565 121.8702 113.0432 -DE/DX = 0.0 ! ! A26 A(10,11,14) 118.8634 121.6516 112.9109 -DE/DX = 0.0 ! ! A27 A(13,11,14) 114.6681 116.4776 106.6601 -DE/DX = 0.0 ! ! A28 A(1,15,4) 121.6761 125.2867 125.2867 -DE/DX = 0.0 ! ! A29 A(1,15,16) 117.4538 118.9818 115.7269 -DE/DX = 0.0 ! ! A30 A(4,15,16) 117.4594 115.7269 118.9818 -DE/DX = 0.0 ! ! D1 D(2,1,11,10) 120.1378 115.0591 -119.5893 -DE/DX = 0.0 ! ! D2 D(2,1,11,13) -115.4772 -122.8443 120.0093 -DE/DX = 0.0 ! ! D3 D(2,1,11,14) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,11,10) -124.385 -122.0966 120.4014 -DE/DX = 0.0 ! ! D5 D(3,1,11,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D6 D(3,1,11,14) 115.4772 122.8443 -120.0093 -DE/DX = 0.0 ! ! D7 D(15,1,11,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(15,1,11,13) 124.385 122.0966 -120.4014 -DE/DX = 0.0 ! ! D9 D(15,1,11,14) -120.1378 -115.0591 119.5893 -DE/DX = 0.0 ! ! D10 D(2,1,15,4) -34.4095 -0.7139 -122.9801 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) 166.9712 -179.8937 57.8163 -DE/DX = 0.0 ! ! D12 D(3,1,15,4) 176.0214 179.564 -1.7811 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) 17.4021 0.3842 179.0153 -DE/DX = 0.0 ! ! D14 D(11,1,15,4) 64.7666 98.5413 118.5276 -DE/DX = 0.0 ! ! D15 D(11,1,15,16) -93.8527 -80.6385 -60.676 -DE/DX = 0.0 ! ! D16 D(5,4,7,8) 115.4912 120.0093 -122.8443 -DE/DX = 0.0 ! ! D17 D(5,4,7,9) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D18 D(5,4,7,10) -120.1249 -120.4014 122.0966 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D20 D(6,4,7,9) -115.4912 -120.0093 122.8443 -DE/DX = 0.0 ! ! D21 D(6,4,7,10) 124.3838 119.5893 -115.0591 -DE/DX = 0.0 ! ! D22 D(15,4,7,8) -124.3838 -119.5893 115.0591 -DE/DX = 0.0 ! ! D23 D(15,4,7,9) 120.1249 120.4014 -122.0966 -DE/DX = 0.0 ! ! D24 D(15,4,7,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D25 D(5,4,15,1) 34.4095 1.7811 -179.564 -DE/DX = 0.0 ! ! D26 D(5,4,15,16) -166.9724 -179.0153 -0.3842 -DE/DX = 0.0 ! ! D27 D(6,4,15,1) -176.0183 122.9801 0.7139 -DE/DX = 0.0 ! ! D28 D(6,4,15,16) -17.4002 -57.8163 179.8937 -DE/DX = 0.0 ! ! D29 D(7,4,15,1) -64.7757 -118.5276 -98.5413 -DE/DX = 0.0 ! ! D30 D(7,4,15,16) 93.8424 60.676 80.6385 -DE/DX = 0.0 ! ! D31 D(4,7,10,11) 64.7757 118.5276 98.5413 -DE/DX = 0.0 ! ! D32 D(4,7,10,12) -93.8424 -60.676 -80.6385 -DE/DX = 0.0 ! ! D33 D(8,7,10,11) 176.0183 -122.9801 -0.7139 -DE/DX = 0.0 ! ! D34 D(8,7,10,12) 17.4002 57.8163 -179.8937 -DE/DX = 0.0 ! ! D35 D(9,7,10,11) -34.4095 -1.7811 179.564 -DE/DX = 0.0 ! ! D36 D(9,7,10,12) 166.9724 179.0153 0.3842 -DE/DX = 0.0 ! ! D37 D(7,10,11,1) -64.7666 -98.5413 -118.5276 -DE/DX = 0.0 ! ! D38 D(7,10,11,13) -176.0214 -179.564 1.7811 -DE/DX = 0.0 ! ! D39 D(7,10,11,14) 34.4095 0.7139 122.9801 -DE/DX = 0.0 ! ! D40 D(12,10,11,1) 93.8527 80.6385 60.676 -DE/DX = 0.0 ! ! D41 D(12,10,11,13) -17.4021 -0.3842 -179.0153 -DE/DX = 0.0 ! ! D42 D(12,10,11,14) -166.9712 179.8937 -57.8163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665123 2.718630 0.041213 2 1 0 -0.057055 2.922940 -0.727383 3 1 0 1.088174 3.591480 0.502209 4 6 0 0.878629 0.387996 -0.544805 5 1 0 0.169702 0.448441 -1.349625 6 1 0 1.464132 -0.512154 -0.529550 7 6 0 -0.667738 -0.104731 0.849723 8 1 0 -0.379842 -1.099709 1.133361 9 1 0 -1.414400 -0.056310 0.078932 10 6 0 -0.599741 0.917088 1.776990 11 6 0 -0.881913 2.225689 1.436343 12 1 0 -0.000019 0.751209 2.655283 13 1 0 -0.757007 3.003541 2.166209 14 1 0 -1.641745 2.418002 0.701705 15 6 0 1.408957 1.557130 -0.034472 16 1 0 2.264775 1.472852 0.612871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074254 0.000000 3 H 1.073945 1.808422 0.000000 4 C 2.412644 2.708280 3.376752 0.000000 5 H 2.708067 2.561591 3.761858 1.074229 0.000000 6 H 3.376707 3.762050 4.248022 1.073926 1.808539 7 C 3.225147 3.467995 4.106820 2.139798 2.417527 8 H 4.106635 4.443903 4.955874 2.571625 2.977246 9 H 3.467871 3.371715 4.443919 2.417527 2.192015 10 C 2.803276 3.254203 3.409765 2.802899 3.253827 11 C 2.140724 2.418318 2.572788 3.225147 3.467871 12 H 3.338640 4.020211 3.726531 3.338339 4.019921 13 H 2.572788 2.978138 2.553285 4.106820 4.443919 14 H 2.418318 2.192828 2.978138 3.467995 3.371715 15 C 1.381340 2.120083 2.128264 1.381507 2.120040 16 H 2.106571 3.047939 2.425947 2.106782 3.047974 6 7 8 9 10 6 H 0.000000 7 C 2.571625 0.000000 8 H 2.551614 1.073926 0.000000 9 H 2.977246 1.074229 1.808539 0.000000 10 C 3.409168 1.381507 2.128399 2.120040 0.000000 11 C 4.106635 2.412644 3.376707 2.708067 1.381340 12 H 3.725988 2.106782 2.426192 3.047974 1.076374 13 H 4.955874 3.376752 4.248022 3.761858 2.128264 14 H 4.443903 2.708280 3.762050 2.561591 2.120083 15 C 2.128399 2.802899 3.409168 3.253827 2.779552 16 H 2.426192 3.338339 3.725988 4.019921 3.141576 11 12 13 14 15 11 C 0.000000 12 H 2.106571 0.000000 13 H 1.073945 2.425947 0.000000 14 H 1.074254 3.047939 1.808422 0.000000 15 C 2.803276 3.141576 3.409765 3.254203 0.000000 16 H 3.338640 3.133929 3.726531 4.020211 1.076374 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178373 1.206301 1.070362 2 1 0 1.249719 1.280883 1.096414 3 1 0 -0.339967 2.123978 1.276642 4 6 0 0.178373 -1.206343 1.069899 5 1 0 1.249707 -1.280708 1.096008 6 1 0 -0.340032 -2.124044 1.275807 7 6 0 0.178373 -1.206343 -1.069899 8 1 0 -0.340032 -2.124044 -1.275807 9 1 0 1.249707 -1.280708 -1.096008 10 6 0 -0.414031 0.000013 -1.389776 11 6 0 0.178373 1.206301 -1.070362 12 1 0 -1.475721 0.000067 -1.566964 13 1 0 -0.339967 2.123978 -1.276642 14 1 0 1.249719 1.280883 -1.096414 15 6 0 -0.414031 0.000013 1.389776 16 1 0 -1.475721 0.000067 1.566964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350883 3.7582787 2.3801157 ********************************************************************** 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 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09238 -1.03911 -0.94465 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72509 -0.66473 -0.62741 -0.61202 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52286 -0.50445 -0.48521 Alpha occ. eigenvalues -- -0.47663 -0.31342 -0.29218 Alpha virt. eigenvalues -- 0.14567 0.17061 0.26440 0.28739 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34067 0.35700 0.37636 0.38686 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43025 0.48109 0.53557 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84103 0.87171 0.96816 Alpha virt. eigenvalues -- 0.96897 0.98632 1.00485 1.01019 1.07037 Alpha virt. eigenvalues -- 1.08303 1.09470 1.12984 1.16181 1.18646 Alpha virt. eigenvalues -- 1.25692 1.25787 1.31745 1.32588 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37363 1.40837 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46683 1.47400 1.61229 1.78579 Alpha virt. eigenvalues -- 1.84844 1.86646 1.97380 2.11070 2.63450 Alpha virt. eigenvalues -- 2.69576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341865 0.395195 0.392461 -0.105842 0.000911 0.003245 2 H 0.395195 0.477459 -0.023513 0.000905 0.001746 -0.000029 3 H 0.392461 -0.023513 0.468352 0.003246 -0.000029 -0.000059 4 C -0.105842 0.000905 0.003246 5.342162 0.395189 0.392447 5 H 0.000911 0.001746 -0.000029 0.395189 0.477426 -0.023484 6 H 0.003245 -0.000029 -0.000059 0.392447 -0.023484 0.468311 7 C -0.020009 0.000332 0.000120 0.081389 -0.016294 -0.009514 8 H 0.000120 -0.000004 -0.000001 -0.009514 0.000227 -0.000081 9 H 0.000333 -0.000069 -0.000004 -0.016294 -0.001575 0.000227 10 C -0.032949 -0.000077 0.000415 -0.033002 -0.000073 0.000417 11 C 0.080980 -0.016240 -0.009461 -0.020009 0.000333 0.000120 12 H 0.000473 -0.000006 -0.000007 0.000474 -0.000006 -0.000007 13 H -0.009461 0.000225 -0.000080 0.000120 -0.000004 -0.000001 14 H -0.016240 -0.001569 0.000225 0.000332 -0.000069 -0.000004 15 C 0.439459 -0.054308 -0.044216 0.439057 -0.054311 -0.044194 16 H -0.043457 0.002373 -0.002370 -0.043443 0.002373 -0.002365 7 8 9 10 11 12 1 C -0.020009 0.000120 0.000333 -0.032949 0.080980 0.000473 2 H 0.000332 -0.000004 -0.000069 -0.000077 -0.016240 -0.000006 3 H 0.000120 -0.000001 -0.000004 0.000415 -0.009461 -0.000007 4 C 0.081389 -0.009514 -0.016294 -0.033002 -0.020009 0.000474 5 H -0.016294 0.000227 -0.001575 -0.000073 0.000333 -0.000006 6 H -0.009514 -0.000081 0.000227 0.000417 0.000120 -0.000007 7 C 5.342162 0.392447 0.395189 0.439057 -0.105842 -0.043443 8 H 0.392447 0.468311 -0.023484 -0.044194 0.003245 -0.002365 9 H 0.395189 -0.023484 0.477426 -0.054311 0.000911 0.002373 10 C 0.439057 -0.044194 -0.054311 5.281935 0.439459 0.407743 11 C -0.105842 0.003245 0.000911 0.439459 5.341865 -0.043457 12 H -0.043443 -0.002365 0.002373 0.407743 -0.043457 0.469697 13 H 0.003246 -0.000059 -0.000029 -0.044216 0.392461 -0.002370 14 H 0.000905 -0.000029 0.001746 -0.054308 0.395195 0.002373 15 C -0.033002 0.000417 -0.000073 -0.086020 -0.032949 -0.000293 16 H 0.000474 -0.000007 -0.000006 -0.000293 0.000473 0.000042 13 14 15 16 1 C -0.009461 -0.016240 0.439459 -0.043457 2 H 0.000225 -0.001569 -0.054308 0.002373 3 H -0.000080 0.000225 -0.044216 -0.002370 4 C 0.000120 0.000332 0.439057 -0.043443 5 H -0.000004 -0.000069 -0.054311 0.002373 6 H -0.000001 -0.000004 -0.044194 -0.002365 7 C 0.003246 0.000905 -0.033002 0.000474 8 H -0.000059 -0.000029 0.000417 -0.000007 9 H -0.000029 0.001746 -0.000073 -0.000006 10 C -0.044216 -0.054308 -0.086020 -0.000293 11 C 0.392461 0.395195 -0.032949 0.000473 12 H -0.002370 0.002373 -0.000293 0.000042 13 H 0.468352 -0.023513 0.000415 -0.000007 14 H -0.023513 0.477459 -0.000077 -0.000006 15 C 0.000415 -0.000077 5.281935 0.407743 16 H -0.000007 -0.000006 0.407743 0.469697 Mulliken atomic charges: 1 1 C -0.427086 2 H 0.217580 3 H 0.214918 4 C -0.427218 5 H 0.217641 6 H 0.214969 7 C -0.427218 8 H 0.214969 9 H 0.217641 10 C -0.219582 11 C -0.427086 12 H 0.208777 13 H 0.214918 14 H 0.217580 15 C -0.219582 16 H 0.208777 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005412 4 C 0.005393 7 C 0.005393 10 C -0.010805 11 C 0.005412 15 C -0.010805 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1585 Y= -0.0005 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1434 YY= -35.7135 ZZ= -44.8231 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7499 YY= 3.1799 ZZ= -5.9297 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4112 YYY= 0.0002 ZZZ= 0.0000 XYY= -1.4180 XXY= 0.0002 XXZ= 0.0000 XZZ= -2.2465 YZZ= 0.0044 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1466 YYYY= -307.7295 ZZZZ= -435.2204 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0071 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2351 XXZZ= -76.0055 YYZZ= -116.4748 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0008 N-N= 2.288289497151D+02 E-N=-9.960033683934D+02 KE= 2.312134961644D+02 Symmetry A' KE= 1.154367378589D+02 Symmetry A" KE= 1.157767583055D+02 1|1|UNPC-CHWS-273|FTS|RHF|3-21G|C6H10|CWJ10|05-Mar-2013|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.66512270 75,2.7186296724,0.041212668|H,-0.0570545655,2.9229404977,-0.7273828928 |H,1.0881740754,3.5914803652,0.5022087328|C,0.8786287448,0.387996234,- 0.5448045624|H,0.1697020157,0.4484414466,-1.3496252891|H,1.4641315613, -0.5121542148,-0.5295504179|C,-0.6677381661,-0.1047309001,0.8497228249 |H,-0.3798419786,-1.099709336,1.1333612654|H,-1.4144003752,-0.05630954 47,0.0789322885|C,-0.5997407126,0.9170878048,1.7769895527|C,-0.8819133 004,2.2256893403,1.4363434528|H,-0.0000189907,0.7512089282,2.655282758 8|H,-0.7570068395,3.0035405316,2.1662092376|H,-1.6417445276,2.41800228 54,0.7017045617|C,1.4089566783,1.5571297649,-0.0344715596|H,2.26477545 7,1.4728524591,0.6128710507||Version=EM64W-G09RevC.01|State=1-A'|HF=-2 31.6028025|RMSD=5.528e-009|RMSF=3.952e-005|Dipole=-0.0427338,0.0071601 ,-0.0448569|Quadrupole=-1.3230243,2.0008189,-0.6777945,-1.1018987,3.03 22288,1.0427649|PG=CS [X(C6H10)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 14:26:15 2013. 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: H:\Third year computational\Bearpark\Cope rearrangement\Boat_QST2_optandfreq_2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6651227075,2.7186296724,0.041212668 H,0,-0.0570545655,2.9229404977,-0.7273828928 H,0,1.0881740754,3.5914803652,0.5022087328 C,0,0.8786287448,0.387996234,-0.5448045624 H,0,0.1697020157,0.4484414466,-1.3496252891 H,0,1.4641315613,-0.5121542148,-0.5295504179 C,0,-0.6677381661,-0.1047309001,0.8497228249 H,0,-0.3798419786,-1.099709336,1.1333612654 H,0,-1.4144003752,-0.0563095447,0.0789322885 C,0,-0.5997407126,0.9170878048,1.7769895527 C,0,-0.8819133004,2.2256893403,1.4363434528 H,0,-0.0000189907,0.7512089282,2.6552827588 H,0,-0.7570068395,3.0035405316,2.1662092376 H,0,-1.6417445276,2.4180022854,0.7017045617 C,0,1.4089566783,1.5571297649,-0.0344715596 H,0,2.264775457,1.4728524591,0.6128710507 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(1,11) 2.1407 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3813 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.3815 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3815 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3813 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0764 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6681 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 91.3896 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 118.8634 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 101.074 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 119.6565 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 103.3698 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 114.6834 calculate D2E/DX2 analytically ! ! A8 A(5,4,7) 91.3927 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 118.8473 calculate D2E/DX2 analytically ! ! A10 A(6,4,7) 101.054 calculate D2E/DX2 analytically ! ! A11 A(6,4,15) 119.6566 calculate D2E/DX2 analytically ! ! A12 A(7,4,15) 103.3879 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 101.054 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 91.3927 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 103.3879 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.6834 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 119.6566 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 118.8473 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 121.6761 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 117.4594 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 117.4538 calculate D2E/DX2 analytically ! ! A22 A(1,11,10) 103.3698 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 101.074 calculate D2E/DX2 analytically ! ! A24 A(1,11,14) 91.3896 calculate D2E/DX2 analytically ! ! A25 A(10,11,13) 119.6565 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 118.8634 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 114.6681 calculate D2E/DX2 analytically ! ! A28 A(1,15,4) 121.6761 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 117.4538 calculate D2E/DX2 analytically ! ! A30 A(4,15,16) 117.4594 calculate D2E/DX2 analytically ! ! D1 D(2,1,11,10) 120.1378 calculate D2E/DX2 analytically ! ! D2 D(2,1,11,13) -115.4772 calculate D2E/DX2 analytically ! ! D3 D(2,1,11,14) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,11,10) -124.385 calculate D2E/DX2 analytically ! ! D5 D(3,1,11,13) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,11,14) 115.4772 calculate D2E/DX2 analytically ! ! D7 D(15,1,11,10) 0.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,11,13) 124.385 calculate D2E/DX2 analytically ! ! D9 D(15,1,11,14) -120.1378 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,4) -34.4095 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,16) 166.9712 calculate D2E/DX2 analytically ! ! D12 D(3,1,15,4) 176.0214 calculate D2E/DX2 analytically ! ! D13 D(3,1,15,16) 17.4021 calculate D2E/DX2 analytically ! ! D14 D(11,1,15,4) 64.7666 calculate D2E/DX2 analytically ! ! D15 D(11,1,15,16) -93.8527 calculate D2E/DX2 analytically ! ! D16 D(5,4,7,8) 115.4912 calculate D2E/DX2 analytically ! ! D17 D(5,4,7,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,10) -120.1249 calculate D2E/DX2 analytically ! ! D19 D(6,4,7,8) 0.0 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,9) -115.4912 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,10) 124.3838 calculate D2E/DX2 analytically ! ! D22 D(15,4,7,8) -124.3838 calculate D2E/DX2 analytically ! ! D23 D(15,4,7,9) 120.1249 calculate D2E/DX2 analytically ! ! D24 D(15,4,7,10) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,4,15,1) 34.4095 calculate D2E/DX2 analytically ! ! D26 D(5,4,15,16) -166.9724 calculate D2E/DX2 analytically ! ! D27 D(6,4,15,1) -176.0183 calculate D2E/DX2 analytically ! ! D28 D(6,4,15,16) -17.4002 calculate D2E/DX2 analytically ! ! D29 D(7,4,15,1) -64.7757 calculate D2E/DX2 analytically ! ! D30 D(7,4,15,16) 93.8424 calculate D2E/DX2 analytically ! ! D31 D(4,7,10,11) 64.7757 calculate D2E/DX2 analytically ! ! D32 D(4,7,10,12) -93.8424 calculate D2E/DX2 analytically ! ! D33 D(8,7,10,11) 176.0183 calculate D2E/DX2 analytically ! ! D34 D(8,7,10,12) 17.4002 calculate D2E/DX2 analytically ! ! D35 D(9,7,10,11) -34.4095 calculate D2E/DX2 analytically ! ! D36 D(9,7,10,12) 166.9724 calculate D2E/DX2 analytically ! ! D37 D(7,10,11,1) -64.7666 calculate D2E/DX2 analytically ! ! D38 D(7,10,11,13) -176.0214 calculate D2E/DX2 analytically ! ! D39 D(7,10,11,14) 34.4095 calculate D2E/DX2 analytically ! ! D40 D(12,10,11,1) 93.8527 calculate D2E/DX2 analytically ! ! D41 D(12,10,11,13) -17.4021 calculate D2E/DX2 analytically ! ! D42 D(12,10,11,14) -166.9712 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 0.665123 2.718630 0.041213 2 1 0 -0.057055 2.922940 -0.727383 3 1 0 1.088174 3.591480 0.502209 4 6 0 0.878629 0.387996 -0.544805 5 1 0 0.169702 0.448441 -1.349625 6 1 0 1.464132 -0.512154 -0.529550 7 6 0 -0.667738 -0.104731 0.849723 8 1 0 -0.379842 -1.099709 1.133361 9 1 0 -1.414400 -0.056310 0.078932 10 6 0 -0.599741 0.917088 1.776990 11 6 0 -0.881913 2.225689 1.436343 12 1 0 -0.000019 0.751209 2.655283 13 1 0 -0.757007 3.003541 2.166209 14 1 0 -1.641745 2.418002 0.701705 15 6 0 1.408957 1.557130 -0.034472 16 1 0 2.264775 1.472852 0.612871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074254 0.000000 3 H 1.073945 1.808422 0.000000 4 C 2.412644 2.708280 3.376752 0.000000 5 H 2.708067 2.561591 3.761858 1.074229 0.000000 6 H 3.376707 3.762050 4.248022 1.073926 1.808539 7 C 3.225147 3.467995 4.106820 2.139798 2.417527 8 H 4.106635 4.443903 4.955874 2.571625 2.977246 9 H 3.467871 3.371715 4.443919 2.417527 2.192015 10 C 2.803276 3.254203 3.409765 2.802899 3.253827 11 C 2.140724 2.418318 2.572788 3.225147 3.467871 12 H 3.338640 4.020211 3.726531 3.338339 4.019921 13 H 2.572788 2.978138 2.553285 4.106820 4.443919 14 H 2.418318 2.192828 2.978138 3.467995 3.371715 15 C 1.381340 2.120083 2.128264 1.381507 2.120040 16 H 2.106571 3.047939 2.425947 2.106782 3.047974 6 7 8 9 10 6 H 0.000000 7 C 2.571625 0.000000 8 H 2.551614 1.073926 0.000000 9 H 2.977246 1.074229 1.808539 0.000000 10 C 3.409168 1.381507 2.128399 2.120040 0.000000 11 C 4.106635 2.412644 3.376707 2.708067 1.381340 12 H 3.725988 2.106782 2.426192 3.047974 1.076374 13 H 4.955874 3.376752 4.248022 3.761858 2.128264 14 H 4.443903 2.708280 3.762050 2.561591 2.120083 15 C 2.128399 2.802899 3.409168 3.253827 2.779552 16 H 2.426192 3.338339 3.725988 4.019921 3.141576 11 12 13 14 15 11 C 0.000000 12 H 2.106571 0.000000 13 H 1.073945 2.425947 0.000000 14 H 1.074254 3.047939 1.808422 0.000000 15 C 2.803276 3.141576 3.409765 3.254203 0.000000 16 H 3.338640 3.133929 3.726531 4.020211 1.076374 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178373 1.206301 1.070362 2 1 0 1.249719 1.280883 1.096414 3 1 0 -0.339967 2.123978 1.276642 4 6 0 0.178373 -1.206343 1.069899 5 1 0 1.249707 -1.280708 1.096008 6 1 0 -0.340032 -2.124044 1.275807 7 6 0 0.178373 -1.206343 -1.069899 8 1 0 -0.340032 -2.124044 -1.275807 9 1 0 1.249707 -1.280708 -1.096008 10 6 0 -0.414031 0.000013 -1.389776 11 6 0 0.178373 1.206301 -1.070362 12 1 0 -1.475721 0.000067 -1.566964 13 1 0 -0.339967 2.123978 -1.276642 14 1 0 1.249719 1.280883 -1.096414 15 6 0 -0.414031 0.000013 1.389776 16 1 0 -1.475721 0.000067 1.566964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350883 3.7582787 2.3801157 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8289497151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: H:\Third year computational\Bearpark\Cope rearrangement\Boat_QST2_optandfreq_2.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=4687432. SCF Done: E(RHF) = -231.602802455 A.U. after 1 cycles Convg = 0.1473D-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=4652591. 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= 8.25D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.27D-11 2.65D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.58D-12 5.14D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.06D-13 1.74D-07. 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=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.60D-02 1.40D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 8.40D-03 3.65D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.07D-04 2.63D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.56D-06 2.99D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.56D-08 2.69D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.29D-10 2.01D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.01D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 8.86D-15 1.78D-08. Inverted reduced A of dimension 171 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09238 -1.03911 -0.94465 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72509 -0.66473 -0.62741 -0.61202 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52286 -0.50445 -0.48521 Alpha occ. eigenvalues -- -0.47663 -0.31342 -0.29218 Alpha virt. eigenvalues -- 0.14567 0.17061 0.26440 0.28739 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34067 0.35700 0.37636 0.38686 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43025 0.48109 0.53557 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84103 0.87171 0.96816 Alpha virt. eigenvalues -- 0.96897 0.98632 1.00485 1.01019 1.07037 Alpha virt. eigenvalues -- 1.08303 1.09470 1.12984 1.16181 1.18646 Alpha virt. eigenvalues -- 1.25692 1.25787 1.31745 1.32588 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37363 1.40837 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46683 1.47400 1.61229 1.78579 Alpha virt. eigenvalues -- 1.84844 1.86646 1.97380 2.11070 2.63450 Alpha virt. eigenvalues -- 2.69576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341865 0.395195 0.392461 -0.105842 0.000911 0.003245 2 H 0.395195 0.477459 -0.023513 0.000905 0.001746 -0.000029 3 H 0.392461 -0.023513 0.468352 0.003246 -0.000029 -0.000059 4 C -0.105842 0.000905 0.003246 5.342162 0.395189 0.392447 5 H 0.000911 0.001746 -0.000029 0.395189 0.477426 -0.023484 6 H 0.003245 -0.000029 -0.000059 0.392447 -0.023484 0.468311 7 C -0.020009 0.000332 0.000120 0.081389 -0.016294 -0.009514 8 H 0.000120 -0.000004 -0.000001 -0.009514 0.000227 -0.000081 9 H 0.000333 -0.000069 -0.000004 -0.016294 -0.001575 0.000227 10 C -0.032949 -0.000077 0.000415 -0.033002 -0.000073 0.000417 11 C 0.080980 -0.016240 -0.009461 -0.020009 0.000333 0.000120 12 H 0.000473 -0.000006 -0.000007 0.000474 -0.000006 -0.000007 13 H -0.009461 0.000225 -0.000080 0.000120 -0.000004 -0.000001 14 H -0.016240 -0.001569 0.000225 0.000332 -0.000069 -0.000004 15 C 0.439459 -0.054308 -0.044216 0.439057 -0.054311 -0.044194 16 H -0.043457 0.002373 -0.002370 -0.043443 0.002373 -0.002365 7 8 9 10 11 12 1 C -0.020009 0.000120 0.000333 -0.032949 0.080980 0.000473 2 H 0.000332 -0.000004 -0.000069 -0.000077 -0.016240 -0.000006 3 H 0.000120 -0.000001 -0.000004 0.000415 -0.009461 -0.000007 4 C 0.081389 -0.009514 -0.016294 -0.033002 -0.020009 0.000474 5 H -0.016294 0.000227 -0.001575 -0.000073 0.000333 -0.000006 6 H -0.009514 -0.000081 0.000227 0.000417 0.000120 -0.000007 7 C 5.342162 0.392447 0.395189 0.439057 -0.105842 -0.043443 8 H 0.392447 0.468311 -0.023484 -0.044194 0.003245 -0.002365 9 H 0.395189 -0.023484 0.477426 -0.054311 0.000911 0.002373 10 C 0.439057 -0.044194 -0.054311 5.281935 0.439459 0.407743 11 C -0.105842 0.003245 0.000911 0.439459 5.341865 -0.043457 12 H -0.043443 -0.002365 0.002373 0.407743 -0.043457 0.469697 13 H 0.003246 -0.000059 -0.000029 -0.044216 0.392461 -0.002370 14 H 0.000905 -0.000029 0.001746 -0.054308 0.395195 0.002373 15 C -0.033002 0.000417 -0.000073 -0.086020 -0.032949 -0.000293 16 H 0.000474 -0.000007 -0.000006 -0.000293 0.000473 0.000042 13 14 15 16 1 C -0.009461 -0.016240 0.439459 -0.043457 2 H 0.000225 -0.001569 -0.054308 0.002373 3 H -0.000080 0.000225 -0.044216 -0.002370 4 C 0.000120 0.000332 0.439057 -0.043443 5 H -0.000004 -0.000069 -0.054311 0.002373 6 H -0.000001 -0.000004 -0.044194 -0.002365 7 C 0.003246 0.000905 -0.033002 0.000474 8 H -0.000059 -0.000029 0.000417 -0.000007 9 H -0.000029 0.001746 -0.000073 -0.000006 10 C -0.044216 -0.054308 -0.086020 -0.000293 11 C 0.392461 0.395195 -0.032949 0.000473 12 H -0.002370 0.002373 -0.000293 0.000042 13 H 0.468352 -0.023513 0.000415 -0.000007 14 H -0.023513 0.477459 -0.000077 -0.000006 15 C 0.000415 -0.000077 5.281935 0.407743 16 H -0.000007 -0.000006 0.407743 0.469697 Mulliken atomic charges: 1 1 C -0.427086 2 H 0.217580 3 H 0.214918 4 C -0.427218 5 H 0.217641 6 H 0.214969 7 C -0.427218 8 H 0.214969 9 H 0.217641 10 C -0.219582 11 C -0.427086 12 H 0.208777 13 H 0.214918 14 H 0.217580 15 C -0.219582 16 H 0.208777 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005412 4 C 0.005393 7 C 0.005393 10 C -0.010805 11 C 0.005412 15 C -0.010805 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064333 2 H 0.003677 3 H 0.004937 4 C 0.064354 5 H 0.003662 6 H 0.004903 7 C 0.064354 8 H 0.004903 9 H 0.003662 10 C -0.168777 11 C 0.064333 12 H 0.022910 13 H 0.004937 14 H 0.003677 15 C -0.168777 16 H 0.022910 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072947 2 H 0.000000 3 H 0.000000 4 C 0.072919 5 H 0.000000 6 H 0.000000 7 C 0.072919 8 H 0.000000 9 H 0.000000 10 C -0.145866 11 C 0.072947 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.145866 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1585 Y= -0.0005 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1434 YY= -35.7135 ZZ= -44.8231 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7499 YY= 3.1799 ZZ= -5.9297 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4112 YYY= 0.0002 ZZZ= 0.0000 XYY= -1.4180 XXY= 0.0002 XXZ= 0.0000 XZZ= -2.2465 YZZ= 0.0044 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1466 YYYY= -307.7295 ZZZZ= -435.2204 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0071 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2351 XXZZ= -76.0055 YYZZ= -116.4748 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0008 N-N= 2.288289497151D+02 E-N=-9.960033683881D+02 KE= 2.312134961642D+02 Symmetry A' KE= 1.154367378585D+02 Symmetry A" KE= 1.157767583057D+02 Exact polarizability: 50.335 0.010 74.244 0.000 0.000 63.756 Approx polarizability: 47.595 0.014 74.165 0.000 0.000 59.558 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.8435 -2.4653 -0.0095 -0.0006 -0.0005 1.2265 Low frequencies --- 3.0431 155.3038 381.9015 ****** 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 -- -839.8435 155.3038 381.9015 Red. masses -- 8.4556 2.2250 5.3937 Frc consts -- 3.5139 0.0316 0.4635 IR Inten -- 1.6111 0.0000 0.0611 Raman Activ -- 27.0252 0.1947 42.2264 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 3 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 4 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 5 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 6 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 7 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 8 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 9 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 10 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 11 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 12 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 13 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 14 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 15 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 16 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 4 5 6 A" A" A' Frequencies -- 395.1678 441.7964 459.2331 Red. masses -- 4.5459 2.1411 2.1544 Frc consts -- 0.4183 0.2462 0.2677 IR Inten -- 0.0002 12.1537 0.0035 Raman Activ -- 21.0949 18.2268 1.8052 Depolar (P) -- 0.7500 0.7500 0.1153 Depolar (U) -- 0.8571 0.8571 0.2068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.16 -0.21 0.09 0.00 0.08 0.05 -0.05 0.07 2 1 -0.04 -0.17 -0.22 0.09 -0.06 0.24 0.06 -0.20 0.18 3 1 -0.04 -0.16 -0.23 0.09 0.00 0.04 0.14 0.02 -0.03 4 6 0.04 -0.16 0.21 0.09 0.00 0.08 0.05 0.05 0.07 5 1 0.04 -0.16 0.22 0.09 0.06 0.24 0.06 0.20 0.18 6 1 0.04 -0.16 0.23 0.09 0.00 0.04 0.14 -0.02 -0.03 7 6 -0.04 0.16 0.21 -0.09 0.00 0.08 0.05 0.05 -0.07 8 1 -0.04 0.16 0.23 -0.09 0.00 0.04 0.14 -0.02 0.03 9 1 -0.04 0.16 0.22 -0.09 -0.06 0.24 0.06 0.20 -0.18 10 6 0.00 0.14 0.00 0.01 0.00 -0.15 -0.12 0.00 0.14 11 6 0.04 0.16 -0.21 -0.09 0.00 0.08 0.05 -0.05 -0.07 12 1 0.00 0.17 0.00 0.07 0.00 -0.54 -0.17 0.00 0.47 13 1 0.04 0.16 -0.23 -0.09 0.00 0.04 0.14 0.02 0.03 14 1 0.04 0.17 -0.22 -0.09 0.06 0.24 0.06 -0.20 -0.18 15 6 0.00 -0.14 0.00 -0.01 0.00 -0.15 -0.12 0.00 -0.14 16 1 0.00 -0.17 0.00 -0.07 0.00 -0.54 -0.17 0.00 -0.47 7 8 9 A" A' A' Frequencies -- 459.8537 494.1986 858.4532 Red. masses -- 1.7179 1.8138 1.4368 Frc consts -- 0.2140 0.2610 0.6239 IR Inten -- 2.8163 0.0414 0.1263 Raman Activ -- 0.6187 8.1879 5.1402 Depolar (P) -- 0.7500 0.1985 0.7305 Depolar (U) -- 0.8571 0.3313 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 -0.02 0.09 0.05 -0.01 0.03 0.00 2 1 -0.05 0.36 0.09 -0.04 0.32 0.12 -0.01 -0.08 -0.22 3 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 0.13 0.03 0.38 4 6 -0.03 -0.09 0.01 -0.02 -0.09 0.05 -0.01 -0.04 0.00 5 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 0.08 -0.21 6 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 0.12 -0.03 0.38 7 6 0.03 0.09 0.01 -0.02 -0.09 -0.05 -0.01 -0.04 0.00 8 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 0.12 -0.03 -0.38 9 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 0.08 0.21 10 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 0.13 11 6 0.03 -0.09 0.01 -0.02 0.09 -0.05 -0.01 0.03 0.00 12 1 -0.10 0.00 -0.13 0.04 0.00 0.31 0.07 0.00 -0.23 13 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 0.13 0.03 -0.38 14 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 -0.01 -0.08 0.22 15 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 -0.13 16 1 0.10 0.00 -0.13 0.04 0.00 -0.31 0.07 0.00 0.23 10 11 12 A' A" A' Frequencies -- 865.3663 872.0746 885.9676 Red. masses -- 1.2602 1.4576 1.0880 Frc consts -- 0.5560 0.6531 0.5032 IR Inten -- 15.8461 71.6761 7.4317 Raman Activ -- 1.1354 6.2488 0.6281 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 0.03 0.03 0.04 -0.02 0.03 0.03 0.03 -0.02 0.01 2 1 0.03 0.12 0.37 -0.02 -0.02 -0.12 0.01 0.18 0.18 3 1 -0.04 -0.06 0.29 0.04 -0.01 0.38 -0.20 -0.07 -0.37 4 6 -0.03 0.03 -0.04 -0.02 -0.03 0.03 -0.03 -0.02 -0.01 5 1 -0.03 0.12 -0.37 -0.02 0.02 -0.12 -0.02 0.18 -0.18 6 1 0.04 -0.06 -0.29 0.04 0.01 0.38 0.20 -0.07 0.37 7 6 -0.03 0.03 0.04 0.02 0.03 0.03 -0.03 -0.02 0.01 8 1 0.04 -0.06 0.29 -0.04 -0.01 0.38 0.20 -0.07 -0.37 9 1 -0.03 0.12 0.37 0.02 -0.02 -0.12 -0.02 0.18 0.18 10 6 0.00 -0.06 0.00 0.00 0.00 -0.13 0.00 0.01 0.00 11 6 0.03 0.03 -0.04 0.02 -0.03 0.03 0.03 -0.02 -0.01 12 1 0.00 -0.06 0.00 -0.09 0.00 0.39 0.00 0.09 0.00 13 1 -0.04 -0.06 -0.29 -0.04 0.01 0.38 -0.20 -0.07 0.37 14 1 0.03 0.12 -0.37 0.02 0.02 -0.12 0.01 0.18 -0.18 15 6 0.00 -0.06 0.00 0.00 0.00 -0.13 0.00 0.01 0.00 16 1 0.00 -0.06 0.00 0.09 0.00 0.39 0.00 0.09 0.00 13 14 15 A" A" A' Frequencies -- 981.1211 1085.1204 1105.8605 Red. masses -- 1.2293 1.0424 1.8275 Frc consts -- 0.6972 0.7232 1.3168 IR Inten -- 0.0002 0.0002 2.6549 Raman Activ -- 0.7816 3.8277 7.1192 Depolar (P) -- 0.7500 0.7500 0.0491 Depolar (U) -- 0.8571 0.8571 0.0936 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 0.01 0.01 0.01 -0.11 0.04 2 1 0.04 0.20 0.27 -0.01 -0.26 0.24 -0.01 0.07 -0.09 3 1 -0.19 -0.11 -0.27 0.14 0.15 -0.25 -0.23 -0.20 -0.18 4 6 -0.07 -0.03 0.00 0.02 0.01 -0.01 0.01 0.11 0.04 5 1 -0.04 0.20 -0.27 0.01 -0.26 -0.24 -0.01 -0.07 -0.09 6 1 0.19 -0.11 0.27 -0.15 0.15 0.25 -0.23 0.20 -0.18 7 6 0.07 0.03 0.00 -0.02 -0.01 -0.01 0.01 0.11 -0.04 8 1 -0.19 0.11 0.27 0.15 -0.15 0.25 -0.23 0.20 0.18 9 1 0.04 -0.20 -0.27 -0.01 0.26 -0.24 -0.01 -0.07 0.09 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.11 11 6 -0.07 0.03 0.00 0.02 -0.01 0.01 0.01 -0.11 -0.04 12 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 -0.41 13 1 0.19 0.11 -0.27 -0.14 -0.15 -0.25 -0.23 -0.20 0.18 14 1 -0.04 -0.20 0.27 0.01 0.26 0.24 -0.01 0.07 0.09 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 -0.11 16 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 0.41 16 17 18 A' A" A' Frequencies -- 1119.1674 1131.1301 1160.6370 Red. masses -- 1.0767 1.9126 1.2590 Frc consts -- 0.7946 1.4418 0.9993 IR Inten -- 0.2046 26.5246 0.1527 Raman Activ -- 0.0001 0.1126 19.3206 Depolar (P) -- 0.3755 0.7500 0.3192 Depolar (U) -- 0.5460 0.8571 0.4839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 1 -0.01 -0.25 0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 3 1 0.15 0.17 -0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 4 6 0.03 0.02 -0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 5 1 0.01 -0.25 -0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 6 1 -0.15 0.17 0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 7 6 0.03 0.02 0.01 0.01 0.14 0.01 0.00 0.06 0.03 8 1 -0.15 0.17 -0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 9 1 0.01 -0.25 0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 10 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 11 6 -0.03 0.02 -0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 12 1 0.00 -0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 13 1 0.15 0.17 0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 14 1 -0.01 -0.25 -0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 15 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 16 1 0.00 -0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 19 20 21 A" A' A" Frequencies -- 1162.5484 1188.2082 1198.0859 Red. masses -- 1.2211 1.2192 1.2364 Frc consts -- 0.9724 1.0142 1.0457 IR Inten -- 31.4947 0.0000 0.0011 Raman Activ -- 2.9759 5.4377 6.9421 Depolar (P) -- 0.7500 0.1513 0.7500 Depolar (U) -- 0.8571 0.2629 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 0.00 -0.01 0.07 2 1 -0.03 -0.02 -0.09 -0.03 -0.02 -0.38 0.00 0.02 -0.37 3 1 0.02 -0.07 0.35 -0.02 -0.06 0.03 -0.04 0.05 -0.33 4 6 -0.03 0.02 -0.03 -0.02 0.04 0.02 0.00 -0.01 -0.07 5 1 -0.03 0.02 -0.09 -0.03 0.02 -0.38 0.00 0.02 0.36 6 1 0.02 0.07 0.35 -0.02 0.06 0.03 0.04 0.05 0.33 7 6 0.03 -0.02 -0.03 -0.02 0.04 -0.02 0.00 0.01 -0.07 8 1 -0.02 -0.07 0.35 -0.02 0.06 -0.03 -0.04 -0.05 0.33 9 1 0.03 -0.02 -0.09 -0.03 0.02 0.38 0.00 -0.02 0.36 10 6 -0.04 0.00 0.06 0.05 0.00 -0.03 0.00 0.01 0.00 11 6 0.03 0.02 -0.03 -0.02 -0.04 -0.02 0.00 0.01 0.07 12 1 0.05 0.00 -0.46 -0.03 0.00 0.44 0.00 0.02 0.00 13 1 -0.02 0.07 0.35 -0.02 -0.06 -0.03 0.04 -0.05 -0.33 14 1 0.03 0.02 -0.09 -0.03 -0.02 0.38 0.00 -0.02 -0.37 15 6 0.04 0.00 0.06 0.05 0.00 0.03 0.00 -0.01 0.00 16 1 -0.05 0.00 -0.46 -0.03 0.00 -0.44 0.00 -0.02 0.00 22 23 24 A" A' A" Frequencies -- 1218.3941 1396.4824 1403.1485 Red. masses -- 1.2707 1.4488 2.0935 Frc consts -- 1.1114 1.6647 2.4285 IR Inten -- 20.3559 3.5265 2.1100 Raman Activ -- 3.2387 7.0413 2.6075 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 0.03 -0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 1 0.01 -0.06 0.45 -0.05 -0.19 0.23 0.07 0.41 -0.06 3 1 0.09 0.05 0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 4 6 0.00 -0.03 -0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 5 1 0.01 0.06 0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 6 1 0.10 -0.05 0.14 0.06 -0.08 -0.11 -0.04 0.07 0.15 7 6 0.00 0.03 -0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 8 1 -0.10 0.05 0.14 0.06 -0.08 0.11 0.04 -0.07 0.15 9 1 -0.01 -0.06 0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 10 6 0.00 0.00 0.02 0.00 0.10 0.00 0.17 0.00 0.04 11 6 0.00 -0.03 -0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 12 1 -0.02 0.00 0.15 0.00 0.50 0.00 0.18 0.00 0.04 13 1 -0.09 -0.05 0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 14 1 -0.01 0.06 0.45 -0.05 -0.19 -0.23 -0.07 -0.41 -0.06 15 6 0.00 0.00 0.02 0.00 0.10 0.00 -0.17 0.00 0.04 16 1 0.02 0.00 0.15 0.00 0.50 0.00 -0.18 0.00 0.04 25 26 27 A' A" A' Frequencies -- 1417.6737 1423.5385 1582.9999 Red. masses -- 1.8765 1.3468 1.3355 Frc consts -- 2.2221 1.6080 1.9718 IR Inten -- 0.1057 0.0000 10.4196 Raman Activ -- 9.9484 8.8972 0.0174 Depolar (P) -- 0.0501 0.7500 0.7468 Depolar (U) -- 0.0953 0.8571 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 0.06 0.04 -0.02 0.03 -0.01 -0.02 2 1 0.06 0.39 -0.20 0.05 0.20 -0.03 0.03 -0.15 -0.01 3 1 -0.06 -0.08 0.10 0.06 0.05 0.01 -0.24 -0.19 0.08 4 6 0.08 -0.01 -0.01 -0.05 0.04 0.02 -0.03 -0.01 0.02 5 1 0.06 -0.39 -0.20 -0.05 0.19 0.02 -0.03 -0.15 0.01 6 1 -0.06 0.08 0.10 -0.06 0.05 -0.01 0.24 -0.19 -0.08 7 6 0.08 -0.01 0.01 0.05 -0.04 0.02 -0.03 -0.01 -0.02 8 1 -0.06 0.08 -0.10 0.06 -0.05 -0.01 0.24 -0.19 0.08 9 1 0.06 -0.39 0.20 0.05 -0.19 0.02 -0.03 -0.15 -0.01 10 6 -0.15 0.00 -0.03 0.00 0.07 0.00 0.00 0.11 0.00 11 6 0.08 0.01 0.01 -0.06 -0.04 -0.02 0.03 -0.01 0.02 12 1 -0.17 0.00 -0.02 0.00 0.62 0.00 0.00 -0.49 0.00 13 1 -0.06 -0.08 -0.10 -0.06 -0.05 0.01 -0.24 -0.19 -0.08 14 1 0.06 0.39 0.20 -0.05 -0.20 -0.03 0.03 -0.15 0.01 15 6 -0.15 0.00 0.03 0.00 -0.07 0.00 0.00 0.11 0.00 16 1 -0.17 0.00 0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 28 29 30 A" A" A' Frequencies -- 1599.7834 1671.5385 1687.0709 Red. masses -- 1.1984 1.2691 1.4158 Frc consts -- 1.8071 2.0892 2.3743 IR Inten -- 0.0000 0.5746 2.5622 Raman Activ -- 9.3606 3.5390 19.6191 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 0.03 0.01 0.00 0.04 0.06 -0.01 0.00 0.03 0.02 2 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 0.01 -0.09 -0.04 3 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 -0.03 0.03 -0.06 4 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.04 0.09 -0.01 5 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.08 -0.46 0.11 6 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.41 -0.15 0.04 7 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.04 0.09 0.01 8 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.41 -0.15 -0.04 9 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.08 -0.46 -0.11 10 6 0.00 -0.08 0.00 0.03 0.00 0.02 0.01 -0.08 0.01 11 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 0.00 0.03 -0.02 12 1 0.00 0.29 0.00 0.04 0.00 0.00 0.02 0.20 0.00 13 1 0.30 0.19 0.03 0.33 0.16 0.03 -0.03 0.03 0.06 14 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 0.01 -0.09 0.04 15 6 0.00 0.08 0.00 -0.03 0.00 0.02 0.01 -0.08 -0.01 16 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.02 0.20 0.00 31 32 33 A' A" A" Frequencies -- 1687.3228 1747.6332 3302.0251 Red. masses -- 1.3091 2.8539 1.0710 Frc consts -- 2.1960 5.1356 6.8804 IR Inten -- 5.9714 0.0000 0.4174 Raman Activ -- 14.3481 22.3109 20.6859 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 -0.09 0.00 0.03 0.12 -0.02 0.01 0.02 0.00 2 1 -0.08 0.45 0.10 0.08 -0.30 -0.02 -0.21 -0.01 0.00 3 1 0.42 0.17 0.02 -0.20 0.00 -0.01 0.14 -0.23 -0.05 4 6 -0.02 0.01 0.01 -0.03 0.12 0.02 0.00 -0.02 0.00 5 1 -0.03 -0.10 0.01 -0.07 -0.30 0.01 -0.17 0.01 0.00 6 1 0.15 -0.10 -0.04 0.20 0.00 0.01 0.12 0.20 -0.04 7 6 -0.02 0.01 -0.01 0.03 -0.12 0.02 0.00 0.02 0.00 8 1 0.15 -0.10 0.04 -0.20 0.00 0.01 -0.12 -0.20 -0.04 9 1 -0.03 -0.10 -0.01 0.07 0.30 0.01 0.17 -0.01 0.00 10 6 0.02 0.05 0.01 0.00 0.22 0.00 -0.04 0.00 -0.01 11 6 -0.04 -0.09 0.00 -0.03 -0.12 -0.02 -0.01 -0.02 0.00 12 1 0.03 -0.12 0.00 0.00 -0.38 0.00 0.54 0.00 0.09 13 1 0.42 0.17 -0.02 0.20 0.00 -0.01 -0.14 0.23 -0.05 14 1 -0.08 0.45 -0.10 -0.08 0.30 -0.02 0.21 0.01 0.00 15 6 0.02 0.05 -0.01 0.00 -0.22 0.00 0.04 0.00 -0.01 16 1 0.03 -0.12 0.00 0.00 0.38 0.00 -0.54 0.00 0.09 34 35 36 A" A' A" Frequencies -- 3302.9182 3307.3048 3309.0053 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8068 6.9705 6.9367 IR Inten -- 0.0066 27.4170 31.0704 Raman Activ -- 26.9512 77.7607 2.1147 Depolar (P) -- 0.7500 0.7004 0.7500 Depolar (U) -- 0.8571 0.8238 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 0.01 0.00 -0.02 -0.02 0.00 2 1 -0.39 -0.02 0.00 -0.06 0.00 0.00 0.35 0.02 0.00 3 1 0.15 -0.25 -0.05 0.09 -0.15 -0.03 -0.10 0.17 0.03 4 6 -0.02 0.03 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 5 1 0.40 -0.02 0.00 -0.06 0.00 0.00 0.35 -0.02 0.00 6 1 -0.16 -0.27 0.06 0.09 0.15 -0.03 -0.10 -0.17 0.03 7 6 0.02 -0.03 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 8 1 0.16 0.27 0.06 0.09 0.15 0.03 0.10 0.17 0.03 9 1 -0.40 0.02 0.00 -0.06 0.00 0.00 -0.35 0.02 0.00 10 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.04 0.00 -0.01 11 6 -0.02 -0.03 0.00 0.00 0.01 0.00 0.02 0.02 0.00 12 1 -0.03 0.00 -0.01 -0.64 0.00 -0.11 0.41 0.00 0.07 13 1 -0.15 0.25 -0.05 0.09 -0.15 0.03 0.10 -0.17 0.03 14 1 0.39 0.02 0.00 -0.06 0.00 0.00 -0.35 -0.02 0.00 15 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.04 0.00 -0.01 16 1 0.03 0.00 -0.01 -0.64 0.00 0.11 -0.41 0.00 0.07 37 38 39 A' A' A" Frequencies -- 3317.5360 3324.6713 3379.7565 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8458 6.9318 7.5043 IR Inten -- 30.9227 1.1246 0.0019 Raman Activ -- 0.3219 361.7624 23.5169 Depolar (P) -- 0.6018 0.0785 0.7500 Depolar (U) -- 0.7514 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 1 0.37 0.02 0.00 0.35 0.02 0.00 -0.31 -0.03 0.00 3 1 -0.17 0.29 0.06 -0.15 0.26 0.05 -0.19 0.35 0.07 4 6 0.02 -0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 5 1 -0.36 0.02 0.00 0.36 -0.02 0.00 0.29 -0.02 0.00 6 1 0.17 0.29 -0.06 -0.16 -0.27 0.06 0.18 0.33 -0.07 7 6 0.02 -0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 0.01 8 1 0.17 0.29 0.06 -0.16 -0.27 -0.06 -0.18 -0.33 -0.07 9 1 -0.36 0.02 0.00 0.36 -0.02 0.00 -0.29 0.02 0.00 10 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 12 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 13 1 -0.17 0.29 -0.06 -0.15 0.26 -0.05 0.19 -0.35 0.07 14 1 0.37 0.02 0.00 0.35 0.02 0.00 0.31 0.03 0.00 15 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 40 41 42 A" A' A' Frequencies -- 3383.8675 3396.7943 3403.6297 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5729 7.6028 IR Inten -- 1.5738 12.5679 40.1137 Raman Activ -- 36.0375 91.9934 97.8126 Depolar (P) -- 0.7500 0.7499 0.6039 Depolar (U) -- 0.8571 0.8571 0.7530 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.04 0.02 0.01 -0.04 0.02 0.00 2 1 -0.29 -0.03 0.00 0.35 0.03 0.00 0.33 0.03 0.00 3 1 -0.18 0.32 0.07 0.18 -0.32 -0.07 0.16 -0.29 -0.06 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 5 1 -0.31 0.03 0.00 -0.33 0.03 0.00 0.35 -0.03 0.00 6 1 -0.19 -0.34 0.07 -0.17 -0.31 0.07 0.17 0.31 -0.07 7 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 -0.04 -0.02 0.00 8 1 0.19 0.34 0.07 -0.17 -0.31 -0.07 0.17 0.31 0.07 9 1 0.31 -0.03 0.00 -0.33 0.03 0.00 0.35 -0.03 0.00 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.04 0.03 0.00 -0.04 0.02 -0.01 -0.04 0.02 0.00 12 1 0.15 0.00 0.03 0.00 0.00 0.00 0.13 0.00 0.02 13 1 0.18 -0.32 0.07 0.18 -0.32 0.07 0.16 -0.29 0.06 14 1 0.29 0.03 0.00 0.35 0.03 0.00 0.33 0.03 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.15 0.00 0.03 0.00 0.00 0.00 0.13 0.00 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 397.95062 480.20420 758.25778 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18037 0.11423 Rotational constants (GHZ): 4.53509 3.75828 2.38012 1 imaginary frequencies ignored. Zero-point vibrational energy 398741.0 (Joules/Mol) 95.30139 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.45 549.47 568.56 635.65 660.73 (Kelvin) 661.63 711.04 1235.12 1245.07 1254.72 1274.71 1411.61 1561.24 1591.08 1610.23 1627.44 1669.90 1672.65 1709.56 1723.78 1753.00 2009.22 2018.82 2039.71 2048.15 2277.58 2301.73 2404.97 2427.32 2427.68 2514.45 4750.87 4752.16 4758.47 4760.91 4773.19 4783.45 4862.71 4868.62 4887.22 4897.06 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.562 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.600 8.942 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258025D-56 -56.588338 -130.299464 Total V=0 0.185345D+14 13.267980 30.550653 Vib (Bot) 0.647861D-69 -69.188518 -159.312450 Vib (Bot) 1 0.130360D+01 0.115143 0.265127 Vib (Bot) 2 0.472805D+00 -0.325318 -0.749073 Vib (Bot) 3 0.452629D+00 -0.344257 -0.792682 Vib (Bot) 4 0.390731D+00 -0.408122 -0.939735 Vib (Bot) 5 0.370609D+00 -0.431084 -0.992608 Vib (Bot) 6 0.369919D+00 -0.431893 -0.994471 Vib (Bot) 7 0.334273D+00 -0.475898 -1.095796 Vib (V=0) 0.465372D+01 0.667800 1.537667 Vib (V=0) 1 0.189620D+01 0.277883 0.639850 Vib (V=0) 2 0.118815D+01 0.074870 0.172394 Vib (V=0) 3 0.117444D+01 0.069832 0.160794 Vib (V=0) 4 0.113456D+01 0.054829 0.126248 Vib (V=0) 5 0.112238D+01 0.050138 0.115447 Vib (V=0) 6 0.112196D+01 0.049979 0.115081 Vib (V=0) 7 0.110145D+01 0.041964 0.096625 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136264D+06 5.134382 11.822352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043220 0.000058090 -0.000052015 2 1 -0.000019463 -0.000035579 0.000011982 3 1 0.000012918 -0.000030460 0.000029129 4 6 -0.000099594 -0.000061868 0.000081500 5 1 0.000011420 0.000005835 -0.000030435 6 1 0.000034327 0.000020086 -0.000006496 7 6 0.000101791 0.000002301 -0.000100111 8 1 -0.000014331 0.000004582 0.000037385 9 1 -0.000031119 -0.000007719 0.000007926 10 6 -0.000029325 0.000036419 0.000019184 11 6 -0.000070251 0.000021934 0.000050315 12 1 -0.000002207 -0.000008043 -0.000008927 13 1 0.000037000 -0.000022787 0.000007411 14 1 0.000023994 -0.000021732 -0.000027208 15 6 0.000007254 0.000048075 -0.000013804 16 1 -0.000005634 -0.000009135 -0.000005837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101791 RMS 0.000039521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043628 RMS 0.000015443 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 --- -0.07801 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03117 0.03761 0.03991 Eigenvalues --- 0.04921 0.04995 0.05484 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06912 0.07534 Eigenvalues --- 0.08519 0.08738 0.10150 0.13073 0.13194 Eigenvalues --- 0.14244 0.16299 0.22102 0.38563 0.38611 Eigenvalues --- 0.38963 0.39089 0.39276 0.39609 0.39768 Eigenvalues --- 0.39804 0.39882 0.40185 0.40265 0.48024 Eigenvalues --- 0.48506 0.57786 Eigenvectors required to have negative eigenvalues: R7 R3 R8 R11 R4 1 -0.55525 0.55519 0.15002 0.15002 -0.14987 R12 D36 D26 D11 D42 1 -0.14987 -0.11749 0.11749 0.11734 -0.11734 Angle between quadratic step and forces= 77.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028778 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R2 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R3 4.04538 0.00002 0.00000 -0.00140 -0.00140 4.04398 R4 2.61035 -0.00002 0.00000 0.00020 0.00020 2.61055 R5 2.03000 0.00002 0.00000 0.00004 0.00004 2.03003 R6 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R7 4.04363 -0.00004 0.00000 0.00035 0.00035 4.04398 R8 2.61067 0.00002 0.00000 -0.00012 -0.00012 2.61055 R9 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R10 2.03000 0.00002 0.00000 0.00004 0.00004 2.03003 R11 2.61067 0.00002 0.00000 -0.00012 -0.00012 2.61055 R12 2.61035 -0.00002 0.00000 0.00020 0.00020 2.61055 R13 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R14 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R15 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 A1 2.00134 0.00002 0.00000 0.00032 0.00032 2.00165 A2 1.59505 -0.00002 0.00000 0.00007 0.00007 1.59512 A3 2.07456 0.00000 0.00000 -0.00017 -0.00017 2.07439 A4 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 A5 2.08840 -0.00001 0.00000 -0.00030 -0.00030 2.08810 A6 1.80414 -0.00001 0.00000 0.00027 0.00027 1.80442 A7 2.00160 0.00001 0.00000 0.00005 0.00005 2.00165 A8 1.59510 0.00001 0.00000 0.00002 0.00002 1.59512 A9 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A10 1.76372 0.00003 0.00000 0.00034 0.00034 1.76406 A11 2.08840 -0.00003 0.00000 -0.00030 -0.00030 2.08810 A12 1.80446 0.00000 0.00000 -0.00004 -0.00004 1.80442 A13 1.76372 0.00003 0.00000 0.00034 0.00034 1.76406 A14 1.59510 0.00001 0.00000 0.00002 0.00002 1.59512 A15 1.80446 0.00000 0.00000 -0.00004 -0.00004 1.80442 A16 2.00160 0.00001 0.00000 0.00005 0.00005 2.00165 A17 2.08840 -0.00003 0.00000 -0.00030 -0.00030 2.08810 A18 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A19 2.12365 0.00003 0.00000 0.00014 0.00014 2.12379 A20 2.05005 -0.00002 0.00000 -0.00016 -0.00016 2.04989 A21 2.04996 0.00000 0.00000 -0.00006 -0.00006 2.04989 A22 1.80414 -0.00001 0.00000 0.00027 0.00027 1.80442 A23 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 A24 1.59505 -0.00002 0.00000 0.00007 0.00007 1.59512 A25 2.08840 -0.00001 0.00000 -0.00030 -0.00030 2.08810 A26 2.07456 0.00000 0.00000 -0.00017 -0.00017 2.07439 A27 2.00134 0.00002 0.00000 0.00032 0.00032 2.00165 A28 2.12365 0.00003 0.00000 0.00014 0.00014 2.12379 A29 2.04996 0.00000 0.00000 -0.00006 -0.00006 2.04989 A30 2.05005 -0.00002 0.00000 -0.00016 -0.00016 2.04989 D1 2.09680 -0.00001 0.00000 -0.00011 -0.00011 2.09669 D2 -2.01546 -0.00002 0.00000 -0.00034 -0.00034 -2.01580 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -2.17093 0.00001 0.00000 0.00023 0.00023 -2.17070 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01546 0.00002 0.00000 0.00034 0.00034 2.01580 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17093 -0.00001 0.00000 -0.00023 -0.00023 2.17070 D9 -2.09680 0.00001 0.00000 0.00011 0.00011 -2.09669 D10 -0.60056 0.00001 0.00000 -0.00044 -0.00044 -0.60100 D11 2.91420 0.00002 0.00000 -0.00016 -0.00016 2.91404 D12 3.07215 -0.00002 0.00000 -0.00021 -0.00021 3.07194 D13 0.30372 -0.00001 0.00000 0.00006 0.00006 0.30379 D14 1.13039 -0.00001 0.00000 -0.00024 -0.00024 1.13015 D15 -1.63804 0.00000 0.00000 0.00003 0.00003 -1.63801 D16 2.01570 0.00001 0.00000 0.00009 0.00009 2.01580 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09658 0.00000 0.00000 -0.00011 -0.00011 -2.09669 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.01570 -0.00001 0.00000 -0.00009 -0.00009 -2.01580 D21 2.17091 -0.00002 0.00000 -0.00021 -0.00021 2.17070 D22 -2.17091 0.00002 0.00000 0.00021 0.00021 -2.17070 D23 2.09658 0.00000 0.00000 0.00011 0.00011 2.09669 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.60056 0.00002 0.00000 0.00044 0.00044 0.60100 D26 -2.91422 0.00002 0.00000 0.00018 0.00018 -2.91403 D27 -3.07210 -0.00001 0.00000 0.00016 0.00016 -3.07194 D28 -0.30369 -0.00002 0.00000 -0.00010 -0.00010 -0.30379 D29 -1.13055 0.00001 0.00000 0.00040 0.00040 -1.13015 D30 1.63786 0.00000 0.00000 0.00015 0.00015 1.63801 D31 1.13055 -0.00001 0.00000 -0.00040 -0.00040 1.13015 D32 -1.63786 0.00000 0.00000 -0.00015 -0.00015 -1.63801 D33 3.07210 0.00001 0.00000 -0.00016 -0.00016 3.07194 D34 0.30369 0.00002 0.00000 0.00010 0.00010 0.30379 D35 -0.60056 -0.00002 0.00000 -0.00044 -0.00044 -0.60100 D36 2.91422 -0.00002 0.00000 -0.00018 -0.00018 2.91403 D37 -1.13039 0.00001 0.00000 0.00024 0.00024 -1.13015 D38 -3.07215 0.00002 0.00000 0.00021 0.00021 -3.07194 D39 0.60056 -0.00001 0.00000 0.00044 0.00044 0.60100 D40 1.63804 0.00000 0.00000 -0.00003 -0.00003 1.63801 D41 -0.30372 0.00001 0.00000 -0.00006 -0.00006 -0.30379 D42 -2.91420 -0.00002 0.00000 0.00016 0.00016 -2.91404 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000976 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-3.501078D-08 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(1,11) 2.1407 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3813 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0739 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1398 -DE/DX = 0.0 ! ! R8 R(4,15) 1.3815 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0739 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0742 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3815 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3813 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0764 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0739 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0743 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0764 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6681 -DE/DX = 0.0 ! ! A2 A(2,1,11) 91.3896 -DE/DX = 0.0 ! ! A3 A(2,1,15) 118.8634 -DE/DX = 0.0 ! ! A4 A(3,1,11) 101.074 -DE/DX = 0.0 ! ! A5 A(3,1,15) 119.6565 -DE/DX = 0.0 ! ! A6 A(11,1,15) 103.3698 -DE/DX = 0.0 ! ! A7 A(5,4,6) 114.6834 -DE/DX = 0.0 ! ! A8 A(5,4,7) 91.3927 -DE/DX = 0.0 ! ! A9 A(5,4,15) 118.8473 -DE/DX = 0.0 ! ! A10 A(6,4,7) 101.054 -DE/DX = 0.0 ! ! A11 A(6,4,15) 119.6566 -DE/DX = 0.0 ! ! A12 A(7,4,15) 103.3879 -DE/DX = 0.0 ! ! A13 A(4,7,8) 101.054 -DE/DX = 0.0 ! ! A14 A(4,7,9) 91.3927 -DE/DX = 0.0 ! ! A15 A(4,7,10) 103.3879 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.6834 -DE/DX = 0.0 ! ! A17 A(8,7,10) 119.6566 -DE/DX = 0.0 ! ! A18 A(9,7,10) 118.8473 -DE/DX = 0.0 ! ! A19 A(7,10,11) 121.6761 -DE/DX = 0.0 ! ! A20 A(7,10,12) 117.4594 -DE/DX = 0.0 ! ! A21 A(11,10,12) 117.4538 -DE/DX = 0.0 ! ! A22 A(1,11,10) 103.3698 -DE/DX = 0.0 ! ! A23 A(1,11,13) 101.074 -DE/DX = 0.0 ! ! A24 A(1,11,14) 91.3896 -DE/DX = 0.0 ! ! A25 A(10,11,13) 119.6565 -DE/DX = 0.0 ! ! A26 A(10,11,14) 118.8634 -DE/DX = 0.0 ! ! A27 A(13,11,14) 114.6681 -DE/DX = 0.0 ! ! A28 A(1,15,4) 121.6761 -DE/DX = 0.0 ! ! A29 A(1,15,16) 117.4538 -DE/DX = 0.0 ! ! A30 A(4,15,16) 117.4594 -DE/DX = 0.0 ! ! D1 D(2,1,11,10) 120.1378 -DE/DX = 0.0 ! ! D2 D(2,1,11,13) -115.4772 -DE/DX = 0.0 ! ! D3 D(2,1,11,14) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,11,10) -124.385 -DE/DX = 0.0 ! ! D5 D(3,1,11,13) 0.0 -DE/DX = 0.0 ! ! D6 D(3,1,11,14) 115.4772 -DE/DX = 0.0 ! ! D7 D(15,1,11,10) 0.0 -DE/DX = 0.0 ! ! D8 D(15,1,11,13) 124.385 -DE/DX = 0.0 ! ! D9 D(15,1,11,14) -120.1378 -DE/DX = 0.0 ! ! D10 D(2,1,15,4) -34.4095 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) 166.9712 -DE/DX = 0.0 ! ! D12 D(3,1,15,4) 176.0214 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) 17.4021 -DE/DX = 0.0 ! ! D14 D(11,1,15,4) 64.7666 -DE/DX = 0.0 ! ! D15 D(11,1,15,16) -93.8527 -DE/DX = 0.0 ! ! D16 D(5,4,7,8) 115.4912 -DE/DX = 0.0 ! ! D17 D(5,4,7,9) 0.0 -DE/DX = 0.0 ! ! D18 D(5,4,7,10) -120.1249 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) 0.0 -DE/DX = 0.0 ! ! D20 D(6,4,7,9) -115.4912 -DE/DX = 0.0 ! ! D21 D(6,4,7,10) 124.3838 -DE/DX = 0.0 ! ! D22 D(15,4,7,8) -124.3838 -DE/DX = 0.0 ! ! D23 D(15,4,7,9) 120.1249 -DE/DX = 0.0 ! ! D24 D(15,4,7,10) 0.0 -DE/DX = 0.0 ! ! D25 D(5,4,15,1) 34.4095 -DE/DX = 0.0 ! ! D26 D(5,4,15,16) -166.9724 -DE/DX = 0.0 ! ! D27 D(6,4,15,1) -176.0183 -DE/DX = 0.0 ! ! D28 D(6,4,15,16) -17.4002 -DE/DX = 0.0 ! ! D29 D(7,4,15,1) -64.7757 -DE/DX = 0.0 ! ! D30 D(7,4,15,16) 93.8424 -DE/DX = 0.0 ! ! D31 D(4,7,10,11) 64.7757 -DE/DX = 0.0 ! ! D32 D(4,7,10,12) -93.8424 -DE/DX = 0.0 ! ! D33 D(8,7,10,11) 176.0183 -DE/DX = 0.0 ! ! D34 D(8,7,10,12) 17.4002 -DE/DX = 0.0 ! ! D35 D(9,7,10,11) -34.4095 -DE/DX = 0.0 ! ! D36 D(9,7,10,12) 166.9724 -DE/DX = 0.0 ! ! D37 D(7,10,11,1) -64.7666 -DE/DX = 0.0 ! ! D38 D(7,10,11,13) -176.0214 -DE/DX = 0.0 ! ! D39 D(7,10,11,14) 34.4095 -DE/DX = 0.0 ! ! D40 D(12,10,11,1) 93.8527 -DE/DX = 0.0 ! ! D41 D(12,10,11,13) -17.4021 -DE/DX = 0.0 ! ! D42 D(12,10,11,14) -166.9712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-273|Freq|RHF|3-21G|C6H10|CWJ10|05-Mar-2013|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requi red||0,1|C,0.6651227075,2.7186296724,0.041212668|H,-0.0570545655,2.922 9404977,-0.7273828928|H,1.0881740754,3.5914803652,0.5022087328|C,0.878 6287448,0.387996234,-0.5448045624|H,0.1697020157,0.4484414466,-1.34962 52891|H,1.4641315613,-0.5121542148,-0.5295504179|C,-0.6677381661,-0.10 47309001,0.8497228249|H,-0.3798419786,-1.099709336,1.1333612654|H,-1.4 144003752,-0.0563095447,0.0789322885|C,-0.5997407126,0.9170878048,1.77 69895527|C,-0.8819133004,2.2256893403,1.4363434528|H,-0.0000189907,0.7 512089282,2.6552827588|H,-0.7570068395,3.0035405316,2.1662092376|H,-1. 6417445276,2.4180022854,0.7017045617|C,1.4089566783,1.5571297649,-0.03 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 14:26:23 2013.