Entering Link 1 = C:\G09W\l1.exe PID= 2804. 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 27-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Boat\boat_fail_inp ut2.chk ------------------------ # opt=qst2 freq hf/3-21g ------------------------ 1/5=1,18=20,27=202,38=1/1,3; 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 2.95606 0.21907 0.14665 C 1.87017 -0.45429 -0.16916 C 0.54392 0.16943 -0.52776 C -0.54392 -0.16943 0.52776 C -1.87017 0.45429 0.16916 C -2.95606 -0.21907 -0.14665 H 3.87267 -0.27433 0.40837 H 1.89032 -1.53103 -0.16487 H -1.89032 1.53103 0.16487 H -2.97482 -1.29355 -0.15292 H -3.87267 0.27433 -0.40837 H 2.97482 1.29355 0.15292 H 0.20985 -0.19891 -1.49266 H 0.6493 1.24637 -0.60372 H -0.6493 -1.24637 0.60372 H -0.20985 0.19891 1.49266 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.54392 -0.16943 0.52776 C -1.87017 0.45429 0.16916 C -2.95606 -0.21907 -0.14665 C 2.95606 0.21907 0.14665 C 1.87017 -0.45429 -0.16916 C 0.54392 0.16943 -0.52776 H -0.20985 0.19891 1.49266 H -1.89032 1.53103 0.16487 H 1.89032 -1.53103 -0.16487 H 0.6493 1.24637 -0.60372 H 0.20985 -0.19891 -1.49266 H -0.6493 -1.24637 0.60372 H -3.87267 0.27433 -0.40837 H -2.97482 -1.29355 -0.15292 H 2.97482 1.29355 0.15292 H 3.87267 -0.27433 0.40837 Iteration 1 RMS(Cart)= 0.13557375 RMS(Int)= 0.97936041 Iteration 2 RMS(Cart)= 0.12660469 RMS(Int)= 0.93357538 Iteration 3 RMS(Cart)= 0.10758689 RMS(Int)= 0.89676777 Iteration 4 RMS(Cart)= 0.08746456 RMS(Int)= 0.86913385 Iteration 5 RMS(Cart)= 0.07113608 RMS(Int)= 0.84763764 Iteration 6 RMS(Cart)= 0.06456988 RMS(Int)= 0.83069588 Iteration 7 RMS(Cart)= 0.05881531 RMS(Int)= 0.81717122 Iteration 8 RMS(Cart)= 0.05428318 RMS(Int)= 0.80692017 Iteration 9 RMS(Cart)= 0.05078034 RMS(Int)= 0.79913830 Iteration 10 RMS(Cart)= 0.04796707 RMS(Int)= 0.79358140 Iteration 11 RMS(Cart)= 0.04523585 RMS(Int)= 0.79018546 Iteration 12 RMS(Cart)= 0.04255839 RMS(Int)= 0.78761211 Iteration 13 RMS(Cart)= 0.04543729 RMS(Int)= 0.77697657 Iteration 14 RMS(Cart)= 0.03970330 RMS(Int)= 0.77212835 Iteration 15 RMS(Cart)= 0.03786722 RMS(Int)= 0.77057723 Iteration 16 RMS(Cart)= 0.02359460 RMS(Int)= 0.77017979 Iteration 17 RMS(Cart)= 0.02512099 RMS(Int)= 0.77003730 Iteration 18 RMS(Cart)= 0.00984856 RMS(Int)= 0.76997523 Iteration 19 RMS(Cart)= 0.03008754 RMS(Int)= 0.76254553 Iteration 20 RMS(Cart)= 0.01355208 RMS(Int)= 0.75944179 Iteration 21 RMS(Cart)= 0.00713024 RMS(Int)= 0.75826740 Iteration 22 RMS(Cart)= 0.00390307 RMS(Int)= 0.75782480 Iteration 23 RMS(Cart)= 0.00214841 RMS(Int)= 0.75761725 Iteration 24 RMS(Cart)= 0.00127173 RMS(Int)= 0.75752986 Iteration 25 RMS(Cart)= 0.00075233 RMS(Int)= 0.75749708 Iteration 26 RMS(Cart)= 0.00044661 RMS(Int)= 0.75748711 Iteration 27 RMS(Cart)= 0.00026671 RMS(Int)= 0.75748576 Iteration 28 RMS(Cart)= 0.00016032 RMS(Int)= 0.75748711 Iteration 29 RMS(Cart)= 0.00009696 RMS(Int)= 0.75748892 Iteration 30 RMS(Cart)= 0.00005896 RMS(Int)= 0.75749046 Iteration 31 RMS(Cart)= 0.00003601 RMS(Int)= 0.75749158 Iteration 32 RMS(Cart)= 0.00002208 RMS(Int)= 0.75749234 Iteration 33 RMS(Cart)= 0.00001358 RMS(Int)= 0.75749283 Iteration 34 RMS(Cart)= 0.00000837 RMS(Int)= 0.75749314 Iteration 35 RMS(Cart)= 0.00000518 RMS(Int)= 0.75749333 Iteration 36 RMS(Cart)= 0.00000320 RMS(Int)= 0.75749344 Iteration 37 RMS(Cart)= 0.00000199 RMS(Int)= 0.75749351 Iteration 38 RMS(Cart)= 0.00000123 RMS(Int)= 0.75749355 Iteration 39 RMS(Cart)= 0.00000077 RMS(Int)= 0.75749358 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.75749359 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.75749360 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.75749360 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.75749361 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.75749361 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.75749361 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.75749361 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.75749361 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.75749361 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6452 0.1820 0.1580 0.8680 2 11.2166 7.0939 -4.1408 -4.1228 0.9956 3 2.0284 2.0398 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8513 2.6452 -0.1820 -0.2061 1.1320 6 2.0351 2.0351 0.0000 0.0000 7 2.9351 7.0939 4.1408 4.1588 1.0044 8 2.0513 2.0398 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8513 2.6450 -0.1820 -0.2063 1.1334 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0513 2.0398 -0.0115 -0.0115 1.0000 13 2.4872 2.6450 0.1820 0.1577 0.8666 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0398 0.0115 0.0115 1.0000 17 0.5128 1.0207 0.7153 0.5079 0.7101 18 2.1269 1.9151 -0.1038 -0.2118 2.0410 19 2.1262 2.3498 -0.1034 0.2235 -2.1622 20 2.5476 2.2512 -0.3284 -0.2963 0.9023 21 1.6624 1.7360 0.1235 0.0736 0.5959 22 2.0300 1.9938 -0.0749 -0.0362 0.4839 23 2.1782 2.1245 0.0000 -0.0537 24 2.0888 2.0686 -0.0363 -0.0202 0.5559 25 2.0161 2.0686 0.0363 0.0525 1.4441 26 1.9433 1.0207 -0.7153 -0.9226 1.2899 27 1.9193 1.9151 0.1038 -0.0043 -0.0410 28 1.9195 2.3498 0.1034 0.4303 4.1622 29 1.8907 2.2512 0.3284 0.3605 1.0977 30 1.9095 1.7360 -0.1235 -0.1734 1.4041 31 1.8802 1.9938 0.0749 0.1136 1.5161 32 1.9433 0.9872 -0.7153 -0.9561 1.3367 33 1.9095 1.7282 -0.1235 -0.1813 1.4676 34 1.8907 2.2778 0.3284 0.3871 1.1786 35 1.9195 2.2082 0.1034 0.2888 2.7933 36 1.9193 1.9317 0.1038 0.0123 0.1189 37 1.8802 2.0857 0.0749 0.2055 2.7434 38 2.1782 2.1620 0.0000 -0.0162 39 2.0161 2.0531 0.0363 0.0370 1.0178 40 2.0888 2.0531 -0.0363 -0.0357 0.9822 41 0.5128 0.9872 0.7153 0.4744 0.6633 42 1.6624 1.7282 0.1235 0.0658 0.5324 43 2.5476 2.2778 -0.3284 -0.2698 0.8214 44 2.1262 2.2082 -0.1034 0.0820 -0.7933 45 2.1269 1.9317 -0.1038 -0.1952 1.8811 46 2.0300 2.0857 -0.0749 0.0557 -0.7434 47 0.4686 1.0733 0.7660 0.6047 0.7894 48 -2.6536 -1.8434 0.7656 0.8102 1.0582 49 3.1257 -3.0397 -2.6562 -6.1654 2.3211 50 0.0035 0.3268 0.4850 0.3233 0.6665 51 -0.0202 -0.1567 -0.0494 -0.1365 2.7648 52 3.1408 -3.0733 -0.0497 -6.2142 124.9476 53 3.1416 3.1369 0.0000 -0.0047 54 0.4122 0.9007 0.3020 0.4886 1.6175 55 -2.3567 -1.5832 0.6639 0.7735 1.1652 56 2.3567 1.5531 -0.6639 -0.8036 1.2105 57 -0.3727 -0.6831 -0.3618 -0.3103 0.8577 58 3.1416 3.1162 0.0000 -0.0254 59 -0.4122 -0.7524 -0.3020 -0.3402 1.1264 60 -3.1416 -2.9885 3.1416 0.1530 0.0487 61 0.3727 0.8107 0.3618 0.4380 1.2106 62 -2.0006 -1.0733 0.7660 0.9273 1.2106 63 2.1868 3.0397 -2.6562 0.8530 -0.3211 64 0.1189 0.1567 -0.0494 0.0378 -0.7648 65 1.1223 1.8434 0.7656 0.7211 0.9418 66 -0.9735 -0.3268 0.4850 0.6467 1.3335 67 -3.0414 3.0733 -0.0497 6.1147 -122.9476 68 3.1416 -3.1369 0.0000 -6.2785 69 -1.0163 -0.9007 0.3020 0.1155 0.3825 70 1.0290 1.5832 0.6639 0.5542 0.8348 71 -1.0290 -1.5531 -0.6639 -0.5241 0.7895 72 1.0964 0.6831 -0.3618 -0.4133 1.1423 73 3.1416 -3.1162 0.0000 -6.2578 74 1.0163 0.7524 -0.3020 -0.2639 0.8736 75 3.1416 2.9885 -3.1416 -0.1530 0.0487 76 -1.0964 -0.8107 0.3618 0.2856 0.7894 77 2.0006 1.1273 -0.7660 -0.8733 1.1401 78 -1.1223 -1.8240 -0.7656 -0.7016 0.9164 79 -0.1189 -0.1853 0.0494 -0.0664 -1.3449 80 3.0414 -3.1365 0.0497 -6.1779 -124.2184 81 -2.1868 -2.9629 2.6562 -0.7762 -0.2922 82 0.9735 0.3690 -0.4850 -0.6045 1.2464 83 -0.4686 -1.1273 -0.7660 -0.6587 0.8599 84 0.0202 0.1853 0.0494 0.1651 3.3449 85 -3.1257 2.9629 2.6562 6.0886 2.2922 86 2.6536 1.8240 -0.7656 -0.8297 1.0836 87 -3.1408 3.1365 0.0497 6.2774 126.2184 88 -0.0035 -0.3690 -0.4850 -0.3655 0.7536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 1.3162 1.5088 estimate D2E/DX2 ! ! R2 R(1,6) 3.7539 5.9356 1.5532 estimate D2E/DX2 ! ! R3 R(1,7) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.3998 1.5088 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7539 1.5532 5.9356 estimate D2E/DX2 ! ! R8 R(3,13) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.3997 1.5088 1.3162 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.3997 1.3162 1.5088 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R16 R(6,11) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 58.4814 29.3786 111.3427 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.7248 121.8623 109.9689 estimate D2E/DX2 ! ! A3 A(2,1,12) 134.6324 121.8246 109.9779 estimate D2E/DX2 ! ! A4 A(6,1,7) 128.9862 145.9652 108.3307 estimate D2E/DX2 ! ! A5 A(6,1,12) 99.4665 95.2486 109.4043 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.2362 116.3127 107.7302 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.7259 124.8019 124.8019 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.5197 119.6774 115.5122 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.5197 115.5122 119.6774 estimate D2E/DX2 ! ! A10 A(2,3,4) 58.4814 111.3427 29.3786 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.7248 109.9689 121.8623 estimate D2E/DX2 ! ! A12 A(2,3,14) 134.6324 109.9779 121.8246 estimate D2E/DX2 ! ! A13 A(4,3,13) 128.9862 108.3307 145.9652 estimate D2E/DX2 ! ! A14 A(4,3,14) 99.4665 109.4043 95.2486 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.2362 107.7302 116.3127 estimate D2E/DX2 ! ! A16 A(3,4,5) 56.5611 111.3427 29.3786 estimate D2E/DX2 ! ! A17 A(3,4,15) 99.0168 109.4043 95.2486 estimate D2E/DX2 ! ! A18 A(3,4,16) 130.5091 108.3307 145.9652 estimate D2E/DX2 ! ! A19 A(5,4,15) 126.5233 109.9779 121.8246 estimate D2E/DX2 ! ! A20 A(5,4,16) 110.6758 109.9689 121.8623 estimate D2E/DX2 ! ! A21 A(15,4,16) 119.503 107.7302 116.3127 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.8736 124.8019 124.8019 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.6319 115.5122 119.6774 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6319 119.6774 115.5122 estimate D2E/DX2 ! ! A25 A(1,6,5) 56.561 29.3786 111.3427 estimate D2E/DX2 ! ! A26 A(1,6,10) 99.0168 95.2486 109.4043 estimate D2E/DX2 ! ! A27 A(1,6,11) 130.5091 145.9652 108.3307 estimate D2E/DX2 ! ! A28 A(5,6,10) 126.5233 121.8246 109.9779 estimate D2E/DX2 ! ! A29 A(5,6,11) 110.6758 121.8623 109.9689 estimate D2E/DX2 ! ! A30 A(10,6,11) 119.503 116.3127 107.7302 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 61.4937 26.848 114.6261 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -105.6203 -152.0407 -64.3041 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -174.1637 179.0888 -125.2923 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 18.7223 0.2001 55.7775 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -8.9757 -1.1545 -6.8122 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -176.0897 179.9568 174.2576 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 179.7303 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 51.6081 23.6161 58.2281 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -90.7089 -135.0273 -58.955 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 88.9861 135.0273 58.955 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -39.1361 -21.3565 -62.8169 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 178.5469 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -43.1089 -23.6161 -58.2281 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -171.2311 -180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 46.4519 21.3566 62.8169 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -61.4937 -114.6261 -26.848 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 174.1637 125.2923 -179.0888 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 8.9757 6.8122 1.1545 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 105.6203 64.3041 152.0407 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -18.7223 -55.7775 -0.2001 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 176.0897 -174.2576 -179.9568 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -179.7303 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -51.6081 -58.2281 -23.6161 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 90.7089 58.955 135.0273 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -88.9861 -58.955 -135.0273 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 39.1361 62.8169 21.3566 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -178.5469 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 43.1089 58.2281 23.6161 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 171.2311 180.0 -180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -46.4519 -62.8169 -21.3565 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.5893 114.6261 26.848 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -104.5049 -64.3041 -152.0407 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -10.6167 -6.8122 -1.1545 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -179.711 174.2576 179.9568 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -169.7633 -125.2923 179.0888 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 21.1424 55.7775 0.2001 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.5893 -26.848 -114.6261 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 10.6167 1.1545 6.8122 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 169.7633 -179.0888 125.2923 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 104.5049 152.0407 64.3041 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 179.711 -179.9568 -174.2576 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.1424 -0.2001 -55.7775 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855093 0.210656 0.221818 2 6 0 1.324802 -0.437736 -0.899686 3 6 0 0.484144 0.223119 -1.802990 4 6 0 -0.462948 -0.208447 1.803755 5 6 0 -1.274337 0.439943 0.865531 6 6 0 -1.847849 -0.195857 -0.241658 7 1 0 2.552334 -0.442375 0.724389 8 1 0 1.397251 -1.510792 -0.955344 9 1 0 -1.320239 1.515243 0.903229 10 1 0 -1.879468 -1.259051 -0.427067 11 1 0 -2.569592 0.448834 -0.719815 12 1 0 1.879787 1.233973 0.565287 13 1 0 0.272709 -0.421652 -2.642476 14 1 0 0.180260 1.249422 -1.944810 15 1 0 -0.308619 -1.273331 1.892982 16 1 0 -0.283328 0.428050 2.656856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399783 0.000000 3 C 2.445302 1.399783 0.000000 4 C 2.837515 3.249187 3.753910 0.000000 5 C 3.203166 3.262182 3.203166 1.399652 0.000000 6 C 3.753910 3.249188 2.837515 2.470187 1.399652 7 H 1.079432 2.035799 3.332857 3.211180 3.929607 8 H 2.135115 1.076939 2.135115 3.573384 3.776021 9 H 3.499857 3.749782 3.499857 2.125324 1.076939 10 H 4.065469 3.341448 3.110732 2.843742 2.218913 11 H 4.530037 3.998082 3.248002 3.352368 2.047214 12 H 1.079702 2.291017 2.928886 3.017082 3.266362 13 H 3.332857 2.035799 1.079432 4.511721 3.929607 14 H 2.928886 2.291017 1.079702 4.073186 3.266363 15 H 3.110732 3.341448 4.065469 1.079702 2.218913 16 H 3.248002 3.998082 4.530037 1.079432 2.047214 6 7 8 9 10 6 C 0.000000 7 H 4.511721 0.000000 8 H 3.573384 2.301572 0.000000 9 H 2.125324 4.342933 4.471681 0.000000 10 H 1.079702 4.651202 3.328564 3.127160 0.000000 11 H 1.079432 5.395748 4.430739 2.309195 1.865165 12 H 4.073186 1.813222 3.174727 3.230090 4.618650 13 H 3.211180 4.066067 2.301572 4.342933 3.200179 14 H 3.017082 3.951397 3.174727 3.230090 3.583080 15 H 2.843742 3.200179 3.328564 3.127160 2.801856 16 H 3.352368 3.540204 4.430739 2.309195 3.860642 11 12 13 14 15 11 H 0.000000 12 H 4.697329 0.000000 13 H 3.540204 3.951397 0.000000 14 H 3.115002 3.031371 1.813222 0.000000 15 H 3.860642 3.583080 4.651202 4.618650 0.000000 16 H 4.077909 3.115002 5.395748 4.697329 1.865165 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.004145 -1.417558 -1.222651 2 6 0 0.671319 -1.508468 0.000000 3 6 0 -0.004145 -1.417558 1.222651 4 6 0 -0.004145 1.419929 -1.235094 5 6 0 -0.660748 1.469355 0.000000 6 6 0 -0.004145 1.419929 1.235094 7 1 0 0.681302 -1.614067 -2.033034 8 1 0 1.746091 -1.440192 0.000000 9 1 0 -1.733005 1.369047 0.000000 10 1 0 1.059725 1.500156 1.400928 11 1 0 -0.686393 1.651269 2.038955 12 1 0 -1.043150 -1.398674 -1.515686 13 1 0 0.681302 -1.614067 2.033034 14 1 0 -1.043150 -1.398674 1.515686 15 1 0 1.059725 1.500156 -1.400928 16 1 0 -0.686393 1.651269 -2.038955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3517343 2.5768228 1.8339891 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 212.0559830507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.537246694 A.U. after 13 cycles Convg = 0.2147D-08 -V/T = 2.0041 ********************************************************************** 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 -- -11.18019 -11.17989 -11.17364 -11.17310 -11.17283 Alpha occ. eigenvalues -- -11.16769 -1.06178 -1.04520 -0.91358 -0.89474 Alpha occ. eigenvalues -- -0.75273 -0.74375 -0.63641 -0.63270 -0.61355 Alpha occ. eigenvalues -- -0.59975 -0.51813 -0.50940 -0.50319 -0.49329 Alpha occ. eigenvalues -- -0.44098 -0.34536 -0.22519 Alpha virt. eigenvalues -- 0.05873 0.20185 0.25954 0.28035 0.28421 Alpha virt. eigenvalues -- 0.30907 0.32354 0.32932 0.34426 0.37173 Alpha virt. eigenvalues -- 0.38595 0.40377 0.42500 0.51068 0.52167 Alpha virt. eigenvalues -- 0.57639 0.58135 0.85928 0.87588 0.92486 Alpha virt. eigenvalues -- 0.94420 0.95533 1.00774 1.01902 1.02865 Alpha virt. eigenvalues -- 1.05171 1.07047 1.10325 1.12164 1.13745 Alpha virt. eigenvalues -- 1.18301 1.26521 1.29456 1.30465 1.32843 Alpha virt. eigenvalues -- 1.33448 1.34774 1.38576 1.39298 1.40862 Alpha virt. eigenvalues -- 1.41124 1.47314 1.57582 1.58073 1.63357 Alpha virt. eigenvalues -- 1.71306 1.79402 1.83482 2.01812 2.15771 Alpha virt. eigenvalues -- 2.15901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265660 0.439731 -0.105139 0.074558 -0.006412 -0.006954 2 C 0.439731 5.178013 0.439731 -0.006410 -0.013465 -0.006410 3 C -0.105139 0.439731 5.265660 -0.006954 -0.006412 0.074558 4 C 0.074558 -0.006410 -0.006954 5.269249 0.432161 -0.092297 5 C -0.006412 -0.013465 -0.006412 0.432161 5.207276 0.432161 6 C -0.006954 -0.006410 0.074558 -0.092297 0.432161 5.269249 7 H 0.383394 -0.065796 0.004305 0.000028 0.000054 0.000003 8 H -0.039682 0.413692 -0.039682 0.000112 0.000058 0.000112 9 H 0.000114 0.000054 0.000114 -0.041269 0.409562 -0.041269 10 H 0.000046 0.000049 -0.000773 0.000067 -0.037435 0.392186 11 H 0.000009 0.000025 -0.000263 0.003557 -0.064712 0.388362 12 H 0.387857 -0.025047 -0.000545 -0.000678 -0.000021 0.000027 13 H 0.004305 -0.065796 0.383394 0.000003 0.000054 0.000028 14 H -0.000545 -0.025047 0.387857 0.000027 -0.000021 -0.000678 15 H -0.000773 0.000049 0.000046 0.392186 -0.037435 0.000067 16 H -0.000263 0.000025 0.000009 0.388362 -0.064712 0.003557 7 8 9 10 11 12 1 C 0.383394 -0.039682 0.000114 0.000046 0.000009 0.387857 2 C -0.065796 0.413692 0.000054 0.000049 0.000025 -0.025047 3 C 0.004305 -0.039682 0.000114 -0.000773 -0.000263 -0.000545 4 C 0.000028 0.000112 -0.041269 0.000067 0.003557 -0.000678 5 C 0.000054 0.000058 0.409562 -0.037435 -0.064712 -0.000021 6 C 0.000003 0.000112 -0.041269 0.392186 0.388362 0.000027 7 H 0.510394 -0.003173 0.000000 0.000000 0.000000 -0.026619 8 H -0.003173 0.437576 0.000003 0.000068 0.000000 0.001186 9 H 0.000000 0.000003 0.455083 0.001551 -0.002730 0.000102 10 H 0.000000 0.000068 0.001551 0.449425 -0.020982 0.000001 11 H 0.000000 0.000000 -0.002730 -0.020982 0.496446 0.000000 12 H -0.026619 0.001186 0.000102 0.000001 0.000000 0.435824 13 H -0.000131 -0.003173 0.000000 0.000051 -0.000006 0.000009 14 H 0.000009 0.001186 0.000102 0.000009 0.000091 0.000495 15 H 0.000051 0.000068 0.001551 0.000907 -0.000004 0.000009 16 H -0.000006 0.000000 -0.002730 -0.000004 -0.000113 0.000091 13 14 15 16 1 C 0.004305 -0.000545 -0.000773 -0.000263 2 C -0.065796 -0.025047 0.000049 0.000025 3 C 0.383394 0.387857 0.000046 0.000009 4 C 0.000003 0.000027 0.392186 0.388362 5 C 0.000054 -0.000021 -0.037435 -0.064712 6 C 0.000028 -0.000678 0.000067 0.003557 7 H -0.000131 0.000009 0.000051 -0.000006 8 H -0.003173 0.001186 0.000068 0.000000 9 H 0.000000 0.000102 0.001551 -0.002730 10 H 0.000051 0.000009 0.000907 -0.000004 11 H -0.000006 0.000091 -0.000004 -0.000113 12 H 0.000009 0.000495 0.000009 0.000091 13 H 0.510394 -0.026619 0.000000 0.000000 14 H -0.026619 0.435824 0.000001 0.000000 15 H 0.000000 0.000001 0.449425 -0.020982 16 H 0.000000 0.000000 -0.020982 0.496446 Mulliken atomic charges: 1 1 C -0.395906 2 C -0.263398 3 C -0.395906 4 C -0.412702 5 C -0.250701 6 C -0.412702 7 H 0.197487 8 H 0.231650 9 H 0.219762 10 H 0.214834 11 H 0.200320 12 H 0.227310 13 H 0.197487 14 H 0.227310 15 H 0.214834 16 H 0.200320 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028891 2 C -0.031747 3 C 0.028891 4 C 0.002452 5 C -0.030939 6 C 0.002452 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 717.2426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0466 Y= -0.0853 Z= 0.0000 Tot= 0.0972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5452 YY= -43.1386 ZZ= -37.0826 XY= 0.0355 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7103 YY= -4.8832 ZZ= 1.1728 XY= 0.0355 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4207 YYY= 0.7725 ZZZ= 0.0000 XYY= 0.5282 XXY= -0.0693 XXZ= 0.0000 XZZ= -1.3130 YZZ= -0.4663 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.8063 YYYY= -612.6121 ZZZZ= -335.6057 XXXY= 36.7574 XXXZ= 0.0000 YYYX= 43.2567 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.1590 XXZZ= -67.3190 YYZZ= -138.8193 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.3902 N-N= 2.120559830507D+02 E-N=-9.618160549698D+02 KE= 2.305837493391D+02 Symmetry A' KE= 1.500717057914D+02 Symmetry A" KE= 8.051204354775D+01 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 -0.000999941 -0.048188350 0.012433365 2 6 -0.024413585 0.074754684 0.016989974 3 6 -0.012190780 -0.048086618 -0.004094817 4 6 -0.001437817 0.035584959 -0.012759183 5 6 0.018608868 -0.052895252 -0.012925193 6 6 0.011516001 0.035467201 0.006372812 7 1 -0.001375719 0.008256241 0.013306925 8 1 0.008549902 0.005858479 -0.005752876 9 1 -0.007955727 -0.003365265 0.005365920 10 1 0.002198196 0.008059153 0.006274674 11 1 0.002698969 -0.011886559 -0.015008255 12 1 -0.007647606 -0.003918414 -0.019628770 13 1 -0.012818835 0.008360266 -0.003593855 14 1 0.015362467 -0.004127589 0.014355697 15 1 -0.004963515 0.008124257 -0.004302734 16 1 0.014869121 -0.011997193 0.002966314 ------------------------------------------------------------------- Cartesian Forces: Max 0.074754684 RMS 0.020526570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032640553 RMS 0.010020111 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 --- 0.00479 0.01032 0.01075 0.01871 0.02116 Eigenvalues --- 0.02125 0.02359 0.02365 0.02583 0.02584 Eigenvalues --- 0.02942 0.03101 0.03488 0.03737 0.06658 Eigenvalues --- 0.06758 0.10237 0.10277 0.10590 0.10928 Eigenvalues --- 0.11616 0.11841 0.12979 0.13273 0.15564 Eigenvalues --- 0.15711 0.17185 0.21459 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.41611 0.43388 Eigenvalues --- 0.45665 0.456671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D9 D24 D10 1 0.24167 0.24167 0.22880 0.22880 0.22794 D25 D15 D30 D11 D26 1 0.22794 0.22478 0.22478 0.22433 0.22433 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03926 -0.03926 0.00000 0.01871 2 R2 -0.65277 0.65277 -0.01823 0.01032 3 R3 0.00171 -0.00171 -0.00419 0.01075 4 R4 0.00142 -0.00142 0.00000 0.00479 5 R5 -0.03926 0.03926 -0.00479 0.02116 6 R6 0.00000 0.00000 -0.00345 0.02125 7 R7 0.65277 -0.65277 0.00583 0.02359 8 R8 -0.00171 0.00171 0.00000 0.02365 9 R9 -0.00142 0.00142 0.00000 0.02583 10 R10 -0.04023 0.04023 -0.00034 0.02584 11 R11 -0.00142 0.00142 -0.00566 0.02942 12 R12 -0.00171 0.00171 0.00045 0.03101 13 R13 0.04023 -0.04023 0.00000 0.03488 14 R14 0.00000 0.00000 0.00000 0.03737 15 R15 0.00142 -0.00142 0.01899 0.06658 16 R16 0.00171 -0.00171 0.00000 0.06758 17 A1 0.08250 -0.08250 0.00000 0.10237 18 A2 0.00221 -0.00221 -0.00013 0.10277 19 A3 -0.00463 0.00463 0.00693 0.10590 20 A4 -0.01909 0.01909 0.00000 0.10928 21 A5 -0.00969 0.00969 -0.00646 0.11616 22 A6 -0.01086 0.01086 0.00000 0.11841 23 A7 0.00000 0.00000 -0.01778 0.12979 24 A8 0.00295 -0.00295 -0.00022 0.13273 25 A9 -0.00295 0.00295 0.00000 0.15564 26 A10 -0.08250 0.08250 0.00000 0.15711 27 A11 -0.00221 0.00221 0.00000 0.17185 28 A12 0.00463 -0.00463 0.02946 0.21459 29 A13 0.01909 -0.01909 0.00000 0.36030 30 A14 0.00969 -0.00969 -0.00717 0.36030 31 A15 0.01086 -0.01086 0.00000 0.36030 32 A16 -0.08550 0.08550 -0.00642 0.36030 33 A17 -0.00198 0.00198 0.00000 0.36063 34 A18 0.01959 -0.01959 -0.00159 0.36063 35 A19 0.00633 -0.00633 0.00000 0.36063 36 A20 0.00273 -0.00273 0.00022 0.36063 37 A21 0.01193 -0.01193 -0.00098 0.36367 38 A22 0.00000 0.00000 -0.00268 0.36367 39 A23 -0.00078 0.00078 -0.00450 0.41611 40 A24 0.00078 -0.00078 0.00000 0.43388 41 A25 0.08550 -0.08550 0.00000 0.45665 42 A26 0.00198 -0.00198 -0.00040 0.45667 43 A27 -0.01959 0.01959 0.000001000.00000 44 A28 -0.00633 0.00633 0.000001000.00000 45 A29 -0.00273 0.00273 0.000001000.00000 46 A30 -0.01193 0.01193 0.000001000.00000 47 D1 0.07505 -0.07505 0.000001000.00000 48 D2 0.07541 -0.07541 0.000001000.00000 49 D3 0.05281 -0.05281 0.000001000.00000 50 D4 0.05318 -0.05318 0.000001000.00000 51 D5 -0.01722 0.01722 0.000001000.00000 52 D6 -0.01685 0.01685 0.000001000.00000 53 D7 -0.00121 0.00121 0.000001000.00000 54 D8 0.03511 -0.03511 0.000001000.00000 55 D9 0.08131 -0.08131 0.000001000.00000 56 D10 -0.08198 0.08198 0.000001000.00000 57 D11 -0.04566 0.04566 0.000001000.00000 58 D12 0.00055 -0.00055 0.000001000.00000 59 D13 -0.03430 0.03430 0.000001000.00000 60 D14 0.00202 -0.00202 0.000001000.00000 61 D15 0.04823 -0.04823 0.000001000.00000 62 D16 0.07505 -0.07505 0.000001000.00000 63 D17 0.05281 -0.05281 0.000001000.00000 64 D18 -0.01722 0.01722 0.000001000.00000 65 D19 0.07541 -0.07541 0.000001000.00000 66 D20 0.05318 -0.05318 0.000001000.00000 67 D21 -0.01685 0.01685 0.000001000.00000 68 D22 -0.00121 0.00121 0.000001000.00000 69 D23 0.03511 -0.03511 0.000001000.00000 70 D24 0.08131 -0.08131 0.000001000.00000 71 D25 -0.08198 0.08198 0.000001000.00000 72 D26 -0.04566 0.04566 0.000001000.00000 73 D27 0.00055 -0.00055 0.000001000.00000 74 D28 -0.03430 0.03430 0.000001000.00000 75 D29 0.00202 -0.00202 0.000001000.00000 76 D30 0.04823 -0.04823 0.000001000.00000 77 D31 -0.07635 0.07635 0.000001000.00000 78 D32 -0.07643 0.07643 0.000001000.00000 79 D33 0.01262 -0.01262 0.000001000.00000 80 D34 0.01254 -0.01254 0.000001000.00000 81 D35 -0.05357 0.05357 0.000001000.00000 82 D36 -0.05365 0.05365 0.000001000.00000 83 D37 -0.07635 0.07635 0.000001000.00000 84 D38 0.01262 -0.01262 0.000001000.00000 85 D39 -0.05357 0.05357 0.000001000.00000 86 D40 -0.07643 0.07643 0.000001000.00000 87 D41 0.01254 -0.01254 0.000001000.00000 88 D42 -0.05365 0.05365 0.000001000.00000 RFO step: Lambda0=1.871154945D-02 Lambda=-2.32508387D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.06543185 RMS(Int)= 0.00063665 Iteration 2 RMS(Cart)= 0.00089491 RMS(Int)= 0.00031476 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00031476 ClnCor: largest displacement from symmetrization is 8.06D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64521 -0.00477 0.00000 -0.00546 -0.00623 2.63898 R2 7.09386 -0.02819 0.00000 -0.19616 -0.19502 6.89885 R3 2.03983 0.00031 0.00000 0.00021 0.00021 2.04004 R4 2.04034 -0.01013 0.00000 -0.00672 -0.00672 2.03362 R5 2.64521 -0.00477 0.00000 -0.00555 -0.00623 2.63898 R6 2.03512 -0.00496 0.00000 -0.00327 -0.00327 2.03185 R7 7.09386 -0.02819 0.00000 -0.19471 -0.19502 6.89885 R8 2.03983 0.00031 0.00000 0.00021 0.00021 2.04004 R9 2.04034 -0.01013 0.00000 -0.00673 -0.00672 2.03362 R10 2.64496 -0.00399 0.00000 -0.00516 -0.00547 2.63949 R11 2.04034 -0.00908 0.00000 -0.00603 -0.00607 2.03427 R12 2.03983 -0.00226 0.00000 -0.00150 -0.00201 2.03782 R13 2.64496 -0.00399 0.00000 -0.00507 -0.00547 2.63949 R14 2.03512 -0.00283 0.00000 -0.00186 -0.00186 2.03326 R15 2.04034 -0.00908 0.00000 -0.00602 -0.00607 2.03427 R16 2.03983 -0.00226 0.00000 -0.00149 -0.00201 2.03782 A1 1.02069 -0.01225 0.00000 -0.02228 -0.02316 0.99753 A2 1.91506 0.01833 0.00000 0.03793 0.03815 1.95321 A3 2.34978 -0.01912 0.00000 -0.03977 -0.03981 2.30997 A4 2.25123 0.00602 0.00000 0.00524 0.00565 2.25689 A5 1.73602 -0.00427 0.00000 -0.00827 -0.00834 1.72768 A6 1.99380 0.00159 0.00000 0.00414 0.00405 1.99785 A7 2.12452 0.03264 0.00000 0.02820 0.02739 2.15191 A8 2.06856 -0.01588 0.00000 -0.01445 -0.01409 2.05446 A9 2.06856 -0.01588 0.00000 -0.01446 -0.01409 2.05446 A10 1.02069 -0.01225 0.00000 -0.02247 -0.02316 0.99753 A11 1.91506 0.01833 0.00000 0.03792 0.03815 1.95321 A12 2.34978 -0.01912 0.00000 -0.03976 -0.03981 2.30997 A13 2.25123 0.00602 0.00000 0.00528 0.00565 2.25689 A14 1.73602 -0.00427 0.00000 -0.00824 -0.00834 1.72768 A15 1.99380 0.00159 0.00000 0.00417 0.00405 1.99785 A16 0.98718 -0.01040 0.00000 -0.01962 -0.02048 0.96670 A17 1.72817 -0.00157 0.00000 -0.00673 -0.00708 1.72109 A18 2.27781 0.00526 0.00000 0.00300 0.00304 2.28086 A19 2.20825 -0.00935 0.00000 -0.01873 -0.01920 2.18905 A20 1.93166 0.01525 0.00000 0.03496 0.03521 1.96687 A21 2.08572 -0.00398 0.00000 -0.00728 -0.00709 2.07863 A22 2.16200 0.02533 0.00000 0.01754 0.01705 2.17905 A23 2.05306 -0.01243 0.00000 -0.00937 -0.00914 2.04393 A24 2.05306 -0.01243 0.00000 -0.00937 -0.00914 2.04393 A25 0.98718 -0.01040 0.00000 -0.01943 -0.02048 0.96670 A26 1.72817 -0.00157 0.00000 -0.00673 -0.00708 1.72109 A27 2.27781 0.00526 0.00000 0.00295 0.00304 2.28086 A28 2.20825 -0.00935 0.00000 -0.01875 -0.01920 2.18905 A29 1.93166 0.01525 0.00000 0.03496 0.03521 1.96687 A30 2.08572 -0.00398 0.00000 -0.00731 -0.00709 2.07863 D1 1.07327 -0.00196 0.00000 -0.02267 -0.02311 1.05016 D2 -1.84342 -0.00423 0.00000 -0.01700 -0.01694 -1.86036 D3 -3.03973 -0.00420 0.00000 -0.03574 -0.03640 -3.07613 D4 0.32677 -0.00648 0.00000 -0.03007 -0.03024 0.29653 D5 -0.15666 0.00177 0.00000 -0.02002 -0.02041 -0.17707 D6 -3.07334 -0.00050 0.00000 -0.01435 -0.01425 -3.08759 D7 3.13689 0.00379 0.00000 0.00621 0.00618 -3.14012 D8 0.90073 0.01097 0.00000 0.01849 0.01829 0.91902 D9 -1.58317 0.01384 0.00000 0.03909 0.03872 -1.54445 D10 1.55310 -0.00880 0.00000 -0.02666 -0.02632 1.52678 D11 -0.68305 -0.00163 0.00000 -0.01438 -0.01421 -0.69726 D12 3.11623 0.00124 0.00000 0.00622 0.00622 3.12245 D13 -0.75239 -0.01182 0.00000 -0.02805 -0.02784 -0.78023 D14 -2.98855 -0.00464 0.00000 -0.01577 -0.01573 -3.00428 D15 0.81074 -0.00178 0.00000 0.00483 0.00470 0.81543 D16 -1.07327 0.00196 0.00000 0.02284 0.02311 -1.05016 D17 3.03973 0.00420 0.00000 0.03586 0.03640 3.07613 D18 0.15666 -0.00177 0.00000 0.01998 0.02041 0.17707 D19 1.84342 0.00423 0.00000 0.01717 0.01694 1.86036 D20 -0.32677 0.00648 0.00000 0.03019 0.03024 -0.29653 D21 3.07334 0.00050 0.00000 0.01431 0.01425 3.08759 D22 -3.13689 -0.00379 0.00000 -0.00621 -0.00618 3.14012 D23 -0.90073 -0.01097 0.00000 -0.01841 -0.01829 -0.91902 D24 1.58317 -0.01384 0.00000 -0.03891 -0.03872 1.54445 D25 -1.55310 0.00880 0.00000 0.02648 0.02632 -1.52678 D26 0.68305 0.00163 0.00000 0.01428 0.01421 0.69726 D27 -3.11623 -0.00124 0.00000 -0.00622 -0.00622 -3.12245 D28 0.75239 0.01182 0.00000 0.02797 0.02784 0.78023 D29 2.98855 0.00464 0.00000 0.01577 0.01573 3.00428 D30 -0.81074 0.00178 0.00000 -0.00473 -0.00470 -0.81543 D31 1.12730 -0.00260 0.00000 -0.02578 -0.02573 1.10156 D32 -1.82396 -0.00397 0.00000 -0.01707 -0.01701 -1.84096 D33 -0.18530 0.00135 0.00000 -0.01353 -0.01298 -0.19828 D34 -3.13655 -0.00002 0.00000 -0.00482 -0.00426 -3.14081 D35 -2.96293 -0.00446 0.00000 -0.04096 -0.04149 -3.00442 D36 0.36901 -0.00583 0.00000 -0.03224 -0.03277 0.33624 D37 -1.12730 0.00260 0.00000 0.02561 0.02573 -1.10156 D38 0.18530 -0.00135 0.00000 0.01356 0.01298 0.19828 D39 2.96293 0.00446 0.00000 0.04084 0.04149 3.00442 D40 1.82396 0.00397 0.00000 0.01690 0.01701 1.84096 D41 3.13655 0.00002 0.00000 0.00485 0.00426 3.14081 D42 -0.36901 0.00583 0.00000 0.03213 0.03277 -0.33624 Item Value Threshold Converged? Maximum Force 0.032641 0.000450 NO RMS Force 0.010020 0.000300 NO Maximum Displacement 0.192562 0.001800 NO RMS Displacement 0.065908 0.001200 NO Predicted change in Energy=-2.194513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797344 0.199752 0.268483 2 6 0 1.268493 -0.427652 -0.861499 3 6 0 0.419309 0.212279 -1.766790 4 6 0 -0.402134 -0.200661 1.766256 5 6 0 -1.221893 0.433631 0.829984 6 6 0 -1.790404 -0.188041 -0.284133 7 1 0 2.480302 -0.442744 0.803439 8 1 0 1.350112 -1.497974 -0.923349 9 1 0 -1.275224 1.507411 0.872702 10 1 0 -1.812138 -1.249329 -0.463090 11 1 0 -2.494749 0.445216 -0.799653 12 1 0 1.808019 1.226972 0.589094 13 1 0 0.172562 -0.421765 -2.604951 14 1 0 0.131465 1.242213 -1.887074 15 1 0 -0.250113 -1.263529 1.843924 16 1 0 -0.181428 0.424187 2.616980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.457940 1.396488 0.000000 4 C 2.690977 3.122117 3.650712 0.000000 5 C 3.079898 3.131285 3.079898 1.396760 0.000000 6 C 3.650712 3.122117 2.690977 2.476196 1.396760 7 H 1.079542 2.059302 3.358991 3.048615 3.804600 8 H 2.121969 1.075210 2.121969 3.462277 3.663398 9 H 3.393483 3.636264 3.393483 2.116185 1.075952 10 H 3.957700 3.213124 2.969055 2.838626 2.202904 11 H 4.429811 3.863640 3.079180 3.373438 2.067852 12 H 1.076144 2.265632 2.916900 2.882469 3.141303 13 H 3.358991 2.059302 1.079542 4.414364 3.804600 14 H 2.916900 2.265632 1.076144 3.964018 3.141303 15 H 2.969055 3.213124 3.957700 1.076490 2.202904 16 H 3.079180 3.863640 4.429811 1.078368 2.067852 6 7 8 9 10 6 C 0.000000 7 H 4.414364 0.000000 8 H 3.462277 2.317895 0.000000 9 H 2.116185 4.232243 4.376132 0.000000 10 H 1.076490 4.547495 3.205228 3.110022 0.000000 11 H 1.078368 5.301840 4.309785 2.326428 1.857611 12 H 3.964018 1.812694 3.149999 3.108934 4.510510 13 H 3.048615 4.116215 2.317895 4.232243 3.035039 14 H 2.882469 3.949048 3.149999 3.108934 3.465993 15 H 2.838626 3.035039 3.205228 3.110022 2.786115 16 H 3.373438 3.335462 4.309785 2.326428 3.866096 11 12 13 14 15 11 H 0.000000 12 H 4.588417 0.000000 13 H 3.335462 3.949048 0.000000 14 H 2.952065 2.990398 1.812694 0.000000 15 H 3.866096 3.465993 4.547495 4.510510 0.000000 16 H 4.126169 2.952065 5.301840 4.588417 1.857611 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.002915 -1.343898 -1.228970 2 6 0 0.652812 -1.443053 0.000000 3 6 0 -0.002915 -1.343898 1.228970 4 6 0 -0.002915 1.347063 -1.238098 5 6 0 -0.646811 1.405793 0.000000 6 6 0 -0.002915 1.347063 1.238098 7 1 0 0.667776 -1.511575 -2.058108 8 1 0 1.726450 -1.384927 0.000000 9 1 0 -1.718787 1.313383 0.000000 10 1 0 1.059605 1.423666 1.393058 11 1 0 -0.668748 1.544400 2.063085 12 1 0 -1.045486 -1.327927 -1.495199 13 1 0 0.667776 -1.511575 2.058108 14 1 0 -1.045486 -1.327927 1.495199 15 1 0 1.059605 1.423666 -1.393058 16 1 0 -0.668748 1.544400 -2.063085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3425276 2.8279937 1.9477131 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 215.4960129961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.559627508 A.U. after 11 cycles Convg = 0.7089D-08 -V/T = 2.0039 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 -0.008360842 -0.041479928 0.011970715 2 6 -0.017533436 0.060482240 0.012243741 3 6 -0.014456368 -0.041424516 0.002967996 4 6 0.002091739 0.030902558 -0.017456109 5 6 0.012288797 -0.042192812 -0.008580150 6 6 0.017160926 0.030765570 0.004800157 7 1 -0.001784492 0.007261038 0.008875971 8 1 0.007923903 0.003476141 -0.005343690 9 1 -0.007334308 -0.001868227 0.004954386 10 1 0.000810262 0.005254566 0.005234556 11 1 0.002644586 -0.010009357 -0.010968554 12 1 -0.005073937 -0.001768459 -0.017017291 13 1 -0.008862293 0.007325379 -0.001577507 14 1 0.013905799 -0.001940996 0.011014615 15 1 -0.004529231 0.005303105 -0.002651548 16 1 0.011108894 -0.010086303 0.001532711 ------------------------------------------------------------------- Cartesian Forces: Max 0.060482240 RMS 0.017183968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027447070 RMS 0.008180349 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 --- -0.00335 0.00491 0.01038 0.01831 0.02098 Eigenvalues --- 0.02124 0.02362 0.02450 0.02561 0.02661 Eigenvalues --- 0.03026 0.03241 0.03447 0.03705 0.06682 Eigenvalues --- 0.06698 0.10179 0.10182 0.10406 0.11154 Eigenvalues --- 0.11609 0.12034 0.12983 0.13396 0.15576 Eigenvalues --- 0.15701 0.17329 0.21603 0.36030 0.36030 Eigenvalues --- 0.36030 0.36041 0.36062 0.36063 0.36063 Eigenvalues --- 0.36086 0.36367 0.36378 0.41276 0.43351 Eigenvalues --- 0.45665 0.456671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R2 D37 D31 D33 1 0.63771 0.63771 -0.12237 0.12237 0.10781 D38 D1 D16 D18 D5 1 -0.10781 0.10570 -0.10570 -0.10545 0.10545 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03877 -0.03877 0.00000 0.01831 2 R2 -0.65422 0.65422 0.00000 0.00491 3 R3 0.00171 -0.00171 0.00022 0.01038 4 R4 0.00142 -0.00142 -0.01878 -0.00335 5 R5 -0.03877 0.03877 -0.00266 0.02098 6 R6 0.00000 0.00000 -0.00044 0.02124 7 R7 0.65422 -0.65422 0.00000 0.02362 8 R8 -0.00171 0.00171 0.00300 0.02450 9 R9 -0.00142 0.00142 0.00000 0.02561 10 R10 -0.03994 0.03994 0.00149 0.02661 11 R11 -0.00142 0.00142 -0.00230 0.03026 12 R12 -0.00171 0.00171 -0.00608 0.03241 13 R13 0.03994 -0.03994 0.00000 0.03447 14 R14 0.00000 0.00000 0.00000 0.03705 15 R15 0.00142 -0.00142 0.01551 0.06682 16 R16 0.00171 -0.00171 0.00000 0.06698 17 A1 0.08073 -0.08073 0.00000 0.10179 18 A2 0.00345 -0.00345 0.00052 0.10182 19 A3 -0.00418 0.00418 0.00567 0.10406 20 A4 -0.01961 0.01961 0.00000 0.11154 21 A5 -0.00685 0.00685 -0.00488 0.11609 22 A6 -0.01176 0.01176 0.00000 0.12034 23 A7 0.00000 0.00000 -0.01353 0.12983 24 A8 0.00293 -0.00293 -0.00045 0.13396 25 A9 -0.00293 0.00293 0.00000 0.15576 26 A10 -0.08073 0.08073 0.00000 0.15701 27 A11 -0.00345 0.00345 0.00000 0.17329 28 A12 0.00418 -0.00418 0.02255 0.21603 29 A13 0.01961 -0.01961 0.00000 0.36030 30 A14 0.00685 -0.00685 0.00008 0.36030 31 A15 0.01176 -0.01176 0.00000 0.36030 32 A16 -0.08320 0.08320 -0.00496 0.36041 33 A17 -0.00286 0.00286 0.00056 0.36062 34 A18 0.02014 -0.02014 0.00000 0.36063 35 A19 0.00546 -0.00546 0.00000 0.36063 36 A20 0.00096 -0.00096 0.00492 0.36086 37 A21 0.01246 -0.01246 0.00010 0.36367 38 A22 0.00000 0.00000 -0.00242 0.36378 39 A23 -0.00099 0.00099 -0.00386 0.41276 40 A24 0.00099 -0.00099 0.00000 0.43351 41 A25 0.08320 -0.08320 0.00000 0.45665 42 A26 0.00286 -0.00286 -0.00019 0.45667 43 A27 -0.02014 0.02014 0.000001000.00000 44 A28 -0.00546 0.00546 0.000001000.00000 45 A29 -0.00096 0.00096 0.000001000.00000 46 A30 -0.01246 0.01246 0.000001000.00000 47 D1 0.07354 -0.07354 0.000001000.00000 48 D2 0.07390 -0.07390 0.000001000.00000 49 D3 0.05280 -0.05280 0.000001000.00000 50 D4 0.05316 -0.05316 0.000001000.00000 51 D5 -0.01592 0.01592 0.000001000.00000 52 D6 -0.01556 0.01556 0.000001000.00000 53 D7 -0.00095 0.00095 0.000001000.00000 54 D8 0.03618 -0.03618 0.000001000.00000 55 D9 0.08122 -0.08122 0.000001000.00000 56 D10 -0.08163 0.08163 0.000001000.00000 57 D11 -0.04449 0.04449 0.000001000.00000 58 D12 0.00054 -0.00054 0.000001000.00000 59 D13 -0.03543 0.03543 0.000001000.00000 60 D14 0.00170 -0.00170 0.000001000.00000 61 D15 0.04674 -0.04674 0.000001000.00000 62 D16 0.07354 -0.07354 0.000001000.00000 63 D17 0.05280 -0.05280 0.000001000.00000 64 D18 -0.01592 0.01592 0.000001000.00000 65 D19 0.07390 -0.07390 0.000001000.00000 66 D20 0.05316 -0.05316 0.000001000.00000 67 D21 -0.01556 0.01556 0.000001000.00000 68 D22 -0.00095 0.00095 0.000001000.00000 69 D23 0.03618 -0.03618 0.000001000.00000 70 D24 0.08122 -0.08122 0.000001000.00000 71 D25 -0.08163 0.08163 0.000001000.00000 72 D26 -0.04449 0.04449 0.000001000.00000 73 D27 0.00054 -0.00054 0.000001000.00000 74 D28 -0.03543 0.03543 0.000001000.00000 75 D29 0.00170 -0.00170 0.000001000.00000 76 D30 0.04674 -0.04674 0.000001000.00000 77 D31 -0.07497 0.07497 0.000001000.00000 78 D32 -0.07507 0.07507 0.000001000.00000 79 D33 0.01178 -0.01178 0.000001000.00000 80 D34 0.01168 -0.01168 0.000001000.00000 81 D35 -0.05353 0.05353 0.000001000.00000 82 D36 -0.05363 0.05363 0.000001000.00000 83 D37 -0.07497 0.07497 0.000001000.00000 84 D38 0.01178 -0.01178 0.000001000.00000 85 D39 -0.05353 0.05353 0.000001000.00000 86 D40 -0.07507 0.07507 0.000001000.00000 87 D41 0.01168 -0.01168 0.000001000.00000 88 D42 -0.05363 0.05363 0.000001000.00000 RFO step: Lambda0=1.831086210D-02 Lambda=-2.44172151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.05712961 RMS(Int)= 0.00118524 Iteration 2 RMS(Cart)= 0.00195214 RMS(Int)= 0.00030323 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00030323 ClnCor: largest displacement from symmetrization is 4.65D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63898 -0.00434 0.00000 -0.00574 -0.00645 2.63253 R2 6.89885 -0.02745 0.00000 -0.20572 -0.20484 6.69400 R3 2.04004 -0.00105 0.00000 -0.00359 -0.00359 2.03645 R4 2.03362 -0.00681 0.00000 -0.00108 -0.00108 2.03254 R5 2.63898 -0.00434 0.00000 -0.00579 -0.00645 2.63253 R6 2.03185 -0.00255 0.00000 0.00171 0.00171 2.03356 R7 6.89885 -0.02745 0.00000 -0.20487 -0.20484 6.69400 R8 2.04004 -0.00105 0.00000 -0.00359 -0.00359 2.03645 R9 2.03362 -0.00681 0.00000 -0.00108 -0.00108 2.03254 R10 2.63949 -0.00402 0.00000 -0.00587 -0.00630 2.63319 R11 2.03427 -0.00607 0.00000 -0.00091 -0.00094 2.03333 R12 2.03782 -0.00236 0.00000 -0.00313 -0.00343 2.03439 R13 2.63949 -0.00402 0.00000 -0.00582 -0.00630 2.63319 R14 2.03326 -0.00130 0.00000 0.00141 0.00141 2.03466 R15 2.03427 -0.00607 0.00000 -0.00091 -0.00094 2.03333 R16 2.03782 -0.00236 0.00000 -0.00312 -0.00343 2.03439 A1 0.99753 -0.00973 0.00000 -0.01679 -0.01754 0.98000 A2 1.95321 0.01445 0.00000 0.01830 0.01864 1.97185 A3 2.30997 -0.01576 0.00000 -0.02917 -0.02923 2.28073 A4 2.25689 0.00572 0.00000 0.01596 0.01615 2.27303 A5 1.72768 -0.00407 0.00000 -0.00455 -0.00456 1.72312 A6 1.99785 0.00177 0.00000 0.00843 0.00816 2.00601 A7 2.15191 0.02416 0.00000 0.00927 0.00850 2.16041 A8 2.05446 -0.01175 0.00000 -0.00554 -0.00521 2.04925 A9 2.05446 -0.01175 0.00000 -0.00554 -0.00521 2.04925 A10 0.99753 -0.00973 0.00000 -0.01689 -0.01754 0.98000 A11 1.95321 0.01445 0.00000 0.01830 0.01864 1.97185 A12 2.30997 -0.01576 0.00000 -0.02916 -0.02923 2.28073 A13 2.25689 0.00572 0.00000 0.01598 0.01615 2.27303 A14 1.72768 -0.00407 0.00000 -0.00454 -0.00456 1.72312 A15 1.99785 0.00177 0.00000 0.00844 0.00816 2.00601 A16 0.96670 -0.00813 0.00000 -0.01333 -0.01409 0.95261 A17 1.72109 -0.00156 0.00000 -0.00362 -0.00373 1.71736 A18 2.28086 0.00497 0.00000 0.01226 0.01228 2.29314 A19 2.18905 -0.00752 0.00000 -0.01224 -0.01252 2.17654 A20 1.96687 0.01201 0.00000 0.01650 0.01686 1.98373 A21 2.07863 -0.00328 0.00000 -0.00385 -0.00373 2.07490 A22 2.17905 0.01836 0.00000 0.00352 0.00286 2.18191 A23 2.04393 -0.00903 0.00000 -0.00302 -0.00275 2.04118 A24 2.04393 -0.00903 0.00000 -0.00302 -0.00275 2.04118 A25 0.96670 -0.00813 0.00000 -0.01322 -0.01409 0.95261 A26 1.72109 -0.00156 0.00000 -0.00361 -0.00373 1.71736 A27 2.28086 0.00497 0.00000 0.01223 0.01228 2.29314 A28 2.18905 -0.00752 0.00000 -0.01225 -0.01252 2.17654 A29 1.96687 0.01201 0.00000 0.01650 0.01686 1.98373 A30 2.07863 -0.00328 0.00000 -0.00387 -0.00373 2.07490 D1 1.05016 -0.00237 0.00000 -0.02883 -0.02930 1.02086 D2 -1.86036 -0.00387 0.00000 -0.01880 -0.01887 -1.87923 D3 -3.07613 -0.00342 0.00000 -0.02002 -0.02054 -3.09668 D4 0.29653 -0.00491 0.00000 -0.00999 -0.01011 0.28642 D5 -0.17707 0.00023 0.00000 -0.03051 -0.03071 -0.20778 D6 -3.08759 -0.00126 0.00000 -0.02048 -0.02028 -3.10787 D7 -3.14012 0.00304 0.00000 0.00283 0.00278 -3.13734 D8 0.91902 0.00859 0.00000 0.01109 0.01096 0.92998 D9 -1.54445 0.01062 0.00000 0.00790 0.00757 -1.53688 D10 1.52678 -0.00643 0.00000 -0.00034 0.00000 1.52678 D11 -0.69726 -0.00087 0.00000 0.00793 0.00817 -0.68909 D12 3.12245 0.00115 0.00000 0.00474 0.00479 3.12723 D13 -0.78023 -0.00966 0.00000 -0.02344 -0.02338 -0.80361 D14 -3.00428 -0.00410 0.00000 -0.01518 -0.01520 -3.01948 D15 0.81543 -0.00207 0.00000 -0.01837 -0.01859 0.79685 D16 -1.05016 0.00237 0.00000 0.02892 0.02930 -1.02086 D17 3.07613 0.00342 0.00000 0.02009 0.02054 3.09668 D18 0.17707 -0.00023 0.00000 0.03049 0.03071 0.20778 D19 1.86036 0.00387 0.00000 0.01889 0.01887 1.87923 D20 -0.29653 0.00491 0.00000 0.01005 0.01011 -0.28642 D21 3.08759 0.00126 0.00000 0.02046 0.02028 3.10787 D22 3.14012 -0.00304 0.00000 -0.00283 -0.00278 3.13734 D23 -0.91902 -0.00859 0.00000 -0.01105 -0.01096 -0.92998 D24 1.54445 -0.01062 0.00000 -0.00779 -0.00757 1.53688 D25 -1.52678 0.00643 0.00000 0.00023 0.00000 -1.52678 D26 0.69726 0.00087 0.00000 -0.00799 -0.00817 0.68909 D27 -3.12245 -0.00115 0.00000 -0.00473 -0.00479 -3.12723 D28 0.78023 0.00966 0.00000 0.02340 0.02338 0.80361 D29 3.00428 0.00410 0.00000 0.01518 0.01520 3.01948 D30 -0.81543 0.00207 0.00000 0.01844 0.01859 -0.79685 D31 1.10156 -0.00320 0.00000 -0.03474 -0.03488 1.06668 D32 -1.84096 -0.00372 0.00000 -0.01911 -0.01915 -1.86011 D33 -0.19828 -0.00012 0.00000 -0.02801 -0.02770 -0.22598 D34 -3.14081 -0.00064 0.00000 -0.01238 -0.01197 3.13041 D35 -3.00442 -0.00401 0.00000 -0.02932 -0.02972 -3.03414 D36 0.33624 -0.00452 0.00000 -0.01369 -0.01399 0.32225 D37 -1.10156 0.00320 0.00000 0.03465 0.03488 -1.06668 D38 0.19828 0.00012 0.00000 0.02802 0.02770 0.22598 D39 3.00442 0.00401 0.00000 0.02925 0.02972 3.03414 D40 1.84096 0.00372 0.00000 0.01901 0.01915 1.86011 D41 3.14081 0.00064 0.00000 0.01239 0.01197 -3.13041 D42 -0.33624 0.00452 0.00000 0.01362 0.01399 -0.32225 Item Value Threshold Converged? Maximum Force 0.027447 0.000450 NO RMS Force 0.008180 0.000300 NO Maximum Displacement 0.147770 0.001800 NO RMS Displacement 0.058924 0.001200 NO Predicted change in Energy=-1.697092D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735954 0.189907 0.309745 2 6 0 1.216017 -0.426935 -0.825964 3 6 0 0.358145 0.202432 -1.725194 4 6 0 -0.343703 -0.193173 1.724283 5 6 0 -1.174458 0.433914 0.797869 6 6 0 -1.729692 -0.180574 -0.322737 7 1 0 2.414896 -0.442150 0.858247 8 1 0 1.306926 -1.497037 -0.894103 9 1 0 -1.237208 1.507660 0.846964 10 1 0 -1.745456 -1.242683 -0.494307 11 1 0 -2.426408 0.442796 -0.856555 12 1 0 1.737956 1.223482 0.607367 13 1 0 0.097389 -0.421082 -2.564569 14 1 0 0.088460 1.238477 -1.828837 15 1 0 -0.196328 -1.256765 1.793660 16 1 0 -0.103232 0.421677 2.574634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393077 0.000000 3 C 2.457538 1.393077 0.000000 4 C 2.544139 2.998522 3.542314 0.000000 5 C 2.961132 3.015338 2.961132 1.393426 0.000000 6 C 3.542314 2.998522 2.544139 2.472128 1.393426 7 H 1.077643 2.067392 3.364503 2.902047 3.695213 8 H 2.116387 1.076116 2.116387 3.358658 3.570519 9 H 3.296175 3.543961 3.296175 2.112078 1.076698 10 H 3.849549 3.089622 2.833474 2.826398 2.192427 11 H 4.330065 3.744947 2.926780 3.376809 2.074746 12 H 1.075574 2.247384 2.896078 2.754582 3.023552 13 H 3.364503 2.067392 1.077643 4.317494 3.695213 14 H 2.896078 2.247384 1.075574 3.855004 3.023552 15 H 2.833474 3.089622 3.849549 1.075993 2.192427 16 H 2.926780 3.744947 4.330065 1.076552 2.074746 6 7 8 9 10 6 C 0.000000 7 H 4.317494 0.000000 8 H 3.358658 2.326180 0.000000 9 H 2.112078 4.140018 4.304897 0.000000 10 H 1.075993 4.447335 3.088943 3.101888 0.000000 11 H 1.076552 5.211708 4.207391 2.334546 1.853580 12 H 3.855004 1.815356 3.137104 2.998294 4.407927 13 H 2.902047 4.133637 2.326180 4.140018 2.890863 14 H 2.754582 3.931569 3.137104 2.998294 3.361603 15 H 2.826398 2.890863 3.088943 3.101888 2.763112 16 H 3.376809 3.167514 4.207391 2.334546 3.858160 11 12 13 14 15 11 H 0.000000 12 H 4.482685 0.000000 13 H 3.167514 3.931569 0.000000 14 H 2.811228 2.942134 1.815356 0.000000 15 H 3.858160 3.361603 4.447335 4.407927 0.000000 16 H 4.143748 2.811228 5.211708 4.482685 1.853580 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.002136 -1.270458 -1.228769 2 6 0 0.644920 -1.380496 0.000000 3 6 0 -0.002136 -1.270458 1.228769 4 6 0 -0.002136 1.273670 -1.236064 5 6 0 -0.641226 1.346791 0.000000 6 6 0 -0.002136 1.273670 1.236064 7 1 0 0.656846 -1.427712 -2.066818 8 1 0 1.719923 -1.331563 0.000000 9 1 0 -1.714713 1.263704 0.000000 10 1 0 1.061130 1.351507 1.381556 11 1 0 -0.655997 1.454919 2.071874 12 1 0 -1.050036 -1.262942 -1.471067 13 1 0 0.656846 -1.427712 2.066818 14 1 0 -1.050036 -1.262942 1.471067 15 1 0 1.061130 1.351507 -1.381556 16 1 0 -0.655997 1.454919 -2.071874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3607581 3.0990852 2.0717676 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 219.1952525205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.576137078 A.U. after 11 cycles Convg = 0.7777D-08 -V/T = 2.0036 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 -0.012543288 -0.035840755 0.011865268 2 6 -0.011239891 0.050161313 0.007919007 3 6 -0.015879396 -0.035810427 0.006938040 4 6 0.004587034 0.026910444 -0.019239720 5 6 0.006584294 -0.034662978 -0.004671420 6 6 0.019720783 0.026772869 0.003111899 7 1 -0.000762649 0.006374198 0.007779542 8 1 0.007239906 0.003446385 -0.004880756 9 1 -0.006755850 -0.001985337 0.004562006 10 1 -0.000303201 0.004593843 0.004832983 11 1 0.001577244 -0.008642392 -0.009556750 12 1 -0.002835096 -0.001762617 -0.015409160 13 1 -0.007469891 0.006435170 -0.002126644 14 1 0.013244122 -0.001908787 0.008338859 15 1 -0.004573643 0.004632664 -0.001474199 16 1 0.009409523 -0.008713592 0.002011046 ------------------------------------------------------------------- Cartesian Forces: Max 0.050161313 RMS 0.014897772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024543401 RMS 0.007032469 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 --- 0.00332 0.00503 0.01001 0.01786 0.02096 Eigenvalues --- 0.02127 0.02316 0.02391 0.02498 0.02793 Eigenvalues --- 0.03018 0.03153 0.03388 0.03623 0.06701 Eigenvalues --- 0.06885 0.10173 0.10247 0.10452 0.11310 Eigenvalues --- 0.11708 0.12172 0.13052 0.13512 0.15553 Eigenvalues --- 0.15660 0.17418 0.21621 0.36030 0.36030 Eigenvalues --- 0.36030 0.36047 0.36063 0.36063 0.36065 Eigenvalues --- 0.36113 0.36367 0.36384 0.41007 0.43278 Eigenvalues --- 0.45665 0.456691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R2 D38 D33 D18 1 0.55108 0.55108 -0.18921 0.18921 -0.18908 D5 D37 D31 D1 D16 1 0.18908 -0.16741 0.16741 0.13848 -0.13848 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03828 -0.03828 0.00000 0.01786 2 R2 -0.65526 0.65526 0.00000 0.00503 3 R3 0.00171 -0.00171 0.00105 0.01001 4 R4 0.00142 -0.00142 -0.01671 0.00332 5 R5 -0.03828 0.03828 -0.00181 0.02096 6 R6 0.00000 0.00000 -0.00023 0.02127 7 R7 0.65526 -0.65526 0.00000 0.02316 8 R8 -0.00171 0.00171 0.00235 0.02391 9 R9 -0.00142 0.00142 0.00000 0.02498 10 R10 -0.03947 0.03947 0.00361 0.02793 11 R11 -0.00142 0.00142 -0.00035 0.03018 12 R12 -0.00171 0.00171 -0.00493 0.03153 13 R13 0.03947 -0.03947 0.00000 0.03388 14 R14 0.00000 0.00000 0.00000 0.03623 15 R15 0.00142 -0.00142 0.00000 0.06701 16 R16 0.00171 -0.00171 -0.01395 0.06885 17 A1 0.07869 -0.07869 0.00000 0.10173 18 A2 0.00333 -0.00333 -0.00117 0.10247 19 A3 -0.00413 0.00413 0.00410 0.10452 20 A4 -0.01927 0.01927 0.00000 0.11310 21 A5 -0.00427 0.00427 -0.00433 0.11708 22 A6 -0.01221 0.01221 0.00000 0.12172 23 A7 0.00000 0.00000 -0.01151 0.13052 24 A8 0.00318 -0.00318 0.00010 0.13512 25 A9 -0.00318 0.00318 0.00000 0.15553 26 A10 -0.07869 0.07869 0.00000 0.15660 27 A11 -0.00333 0.00333 0.00000 0.17418 28 A12 0.00413 -0.00413 0.01867 0.21621 29 A13 0.01927 -0.01927 0.00000 0.36030 30 A14 0.00427 -0.00427 0.00008 0.36030 31 A15 0.01221 -0.01221 0.00000 0.36030 32 A16 -0.08075 0.08075 -0.00488 0.36047 33 A17 -0.00386 0.00386 0.00000 0.36063 34 A18 0.01978 -0.01978 0.00000 0.36063 35 A19 0.00515 -0.00515 -0.00149 0.36065 36 A20 0.00051 -0.00051 0.00293 0.36113 37 A21 0.01275 -0.01275 0.00014 0.36367 38 A22 0.00000 0.00000 -0.00222 0.36384 39 A23 -0.00150 0.00150 -0.00305 0.41007 40 A24 0.00150 -0.00150 0.00000 0.43278 41 A25 0.08075 -0.08075 0.00000 0.45665 42 A26 0.00386 -0.00386 -0.00002 0.45669 43 A27 -0.01978 0.01978 0.000001000.00000 44 A28 -0.00515 0.00515 0.000001000.00000 45 A29 -0.00051 0.00051 0.000001000.00000 46 A30 -0.01275 0.01275 0.000001000.00000 47 D1 0.07290 -0.07290 0.000001000.00000 48 D2 0.07330 -0.07330 0.000001000.00000 49 D3 0.05251 -0.05251 0.000001000.00000 50 D4 0.05291 -0.05291 0.000001000.00000 51 D5 -0.01478 0.01478 0.000001000.00000 52 D6 -0.01437 0.01437 0.000001000.00000 53 D7 -0.00073 0.00073 0.000001000.00000 54 D8 0.03715 -0.03715 0.000001000.00000 55 D9 0.08155 -0.08155 0.000001000.00000 56 D10 -0.08182 0.08182 0.000001000.00000 57 D11 -0.04395 0.04395 0.000001000.00000 58 D12 0.00046 -0.00046 0.000001000.00000 59 D13 -0.03642 0.03642 0.000001000.00000 60 D14 0.00146 -0.00146 0.000001000.00000 61 D15 0.04586 -0.04586 0.000001000.00000 62 D16 0.07290 -0.07290 0.000001000.00000 63 D17 0.05251 -0.05251 0.000001000.00000 64 D18 -0.01478 0.01478 0.000001000.00000 65 D19 0.07330 -0.07330 0.000001000.00000 66 D20 0.05291 -0.05291 0.000001000.00000 67 D21 -0.01437 0.01437 0.000001000.00000 68 D22 -0.00073 0.00073 0.000001000.00000 69 D23 0.03715 -0.03715 0.000001000.00000 70 D24 0.08155 -0.08155 0.000001000.00000 71 D25 -0.08182 0.08182 0.000001000.00000 72 D26 -0.04395 0.04395 0.000001000.00000 73 D27 0.00046 -0.00046 0.000001000.00000 74 D28 -0.03642 0.03642 0.000001000.00000 75 D29 0.00146 -0.00146 0.000001000.00000 76 D30 0.04586 -0.04586 0.000001000.00000 77 D31 -0.07422 0.07422 0.000001000.00000 78 D32 -0.07439 0.07439 0.000001000.00000 79 D33 0.01109 -0.01109 0.000001000.00000 80 D34 0.01093 -0.01093 0.000001000.00000 81 D35 -0.05316 0.05316 0.000001000.00000 82 D36 -0.05333 0.05333 0.000001000.00000 83 D37 -0.07422 0.07422 0.000001000.00000 84 D38 0.01109 -0.01109 0.000001000.00000 85 D39 -0.05316 0.05316 0.000001000.00000 86 D40 -0.07439 0.07439 0.000001000.00000 87 D41 0.01093 -0.01093 0.000001000.00000 88 D42 -0.05333 0.05333 0.000001000.00000 RFO step: Lambda0=1.786407779D-02 Lambda=-1.87011739D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.05511500 RMS(Int)= 0.00098097 Iteration 2 RMS(Cart)= 0.00133940 RMS(Int)= 0.00034040 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00034040 ClnCor: largest displacement from symmetrization is 4.78D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00303 0.00000 -0.00351 -0.00430 2.62823 R2 6.69400 -0.02454 0.00000 -0.20325 -0.20229 6.49172 R3 2.03645 -0.00026 0.00000 -0.00162 -0.00162 2.03483 R4 2.03254 -0.00596 0.00000 -0.00221 -0.00221 2.03033 R5 2.63253 -0.00303 0.00000 -0.00357 -0.00430 2.62823 R6 2.03356 -0.00251 0.00000 0.00042 0.00042 2.03399 R7 6.69400 -0.02454 0.00000 -0.20237 -0.20229 6.49172 R8 2.03645 -0.00026 0.00000 -0.00162 -0.00162 2.03483 R9 2.03254 -0.00596 0.00000 -0.00221 -0.00221 2.03033 R10 2.63319 -0.00316 0.00000 -0.00444 -0.00493 2.62826 R11 2.03333 -0.00530 0.00000 -0.00191 -0.00194 2.03140 R12 2.03439 -0.00129 0.00000 -0.00128 -0.00160 2.03279 R13 2.63319 -0.00316 0.00000 -0.00439 -0.00493 2.62826 R14 2.03466 -0.00138 0.00000 0.00044 0.00044 2.03510 R15 2.03333 -0.00530 0.00000 -0.00191 -0.00194 2.03140 R16 2.03439 -0.00129 0.00000 -0.00128 -0.00160 2.03279 A1 0.98000 -0.00821 0.00000 -0.01151 -0.01229 0.96770 A2 1.97185 0.01258 0.00000 0.02156 0.02181 1.99366 A3 2.28073 -0.01356 0.00000 -0.03350 -0.03362 2.24711 A4 2.27303 0.00588 0.00000 0.02541 0.02555 2.29859 A5 1.72312 -0.00378 0.00000 -0.00484 -0.00483 1.71829 A6 2.00601 0.00119 0.00000 0.00526 0.00474 2.01074 A7 2.16041 0.01913 0.00000 0.00755 0.00669 2.16710 A8 2.04925 -0.00935 0.00000 -0.00581 -0.00552 2.04373 A9 2.04925 -0.00935 0.00000 -0.00581 -0.00552 2.04373 A10 0.98000 -0.00821 0.00000 -0.01162 -0.01229 0.96770 A11 1.97185 0.01258 0.00000 0.02156 0.02181 1.99366 A12 2.28073 -0.01356 0.00000 -0.03349 -0.03362 2.24711 A13 2.27303 0.00588 0.00000 0.02544 0.02555 2.29859 A14 1.72312 -0.00378 0.00000 -0.00483 -0.00483 1.71829 A15 2.00601 0.00119 0.00000 0.00527 0.00474 2.01074 A16 0.95261 -0.00671 0.00000 -0.00597 -0.00675 0.94586 A17 1.71736 -0.00171 0.00000 -0.00550 -0.00561 1.71175 A18 2.29314 0.00525 0.00000 0.02130 0.02125 2.31438 A19 2.17654 -0.00652 0.00000 -0.01488 -0.01517 2.16136 A20 1.98373 0.01047 0.00000 0.01867 0.01898 2.00271 A21 2.07490 -0.00317 0.00000 -0.00813 -0.00802 2.06688 A22 2.18191 0.01418 0.00000 0.00101 0.00005 2.18196 A23 2.04118 -0.00704 0.00000 -0.00301 -0.00272 2.03847 A24 2.04118 -0.00704 0.00000 -0.00301 -0.00272 2.03847 A25 0.95261 -0.00671 0.00000 -0.00586 -0.00675 0.94586 A26 1.71736 -0.00171 0.00000 -0.00550 -0.00561 1.71175 A27 2.29314 0.00525 0.00000 0.02128 0.02125 2.31438 A28 2.17654 -0.00652 0.00000 -0.01488 -0.01517 2.16136 A29 1.98373 0.01047 0.00000 0.01867 0.01898 2.00271 A30 2.07490 -0.00317 0.00000 -0.00815 -0.00802 2.06688 D1 1.02086 -0.00316 0.00000 -0.04309 -0.04373 0.97713 D2 -1.87923 -0.00371 0.00000 -0.02225 -0.02243 -1.90166 D3 -3.09668 -0.00313 0.00000 -0.02440 -0.02499 -3.12166 D4 0.28642 -0.00368 0.00000 -0.00355 -0.00369 0.28273 D5 -0.20778 -0.00122 0.00000 -0.05589 -0.05601 -0.26379 D6 -3.10787 -0.00177 0.00000 -0.03504 -0.03471 3.14060 D7 -3.13734 0.00257 0.00000 0.00234 0.00224 -3.13509 D8 0.92998 0.00720 0.00000 0.01500 0.01488 0.94486 D9 -1.53688 0.00889 0.00000 0.01069 0.01041 -1.52648 D10 1.52678 -0.00532 0.00000 -0.00360 -0.00329 1.52349 D11 -0.68909 -0.00068 0.00000 0.00906 0.00935 -0.67974 D12 3.12723 0.00100 0.00000 0.00475 0.00487 3.13211 D13 -0.80361 -0.00830 0.00000 -0.03177 -0.03183 -0.83544 D14 -3.01948 -0.00366 0.00000 -0.01911 -0.01920 -3.03867 D15 0.79685 -0.00197 0.00000 -0.02341 -0.02367 0.77318 D16 -1.02086 0.00316 0.00000 0.04319 0.04373 -0.97713 D17 3.09668 0.00313 0.00000 0.02447 0.02499 3.12166 D18 0.20778 0.00122 0.00000 0.05587 0.05601 0.26379 D19 1.87923 0.00371 0.00000 0.02234 0.02243 1.90166 D20 -0.28642 0.00368 0.00000 0.00362 0.00369 -0.28273 D21 3.10787 0.00177 0.00000 0.03502 0.03471 -3.14060 D22 3.13734 -0.00257 0.00000 -0.00234 -0.00224 3.13509 D23 -0.92998 -0.00720 0.00000 -0.01495 -0.01488 -0.94486 D24 1.53688 -0.00889 0.00000 -0.01058 -0.01041 1.52648 D25 -1.52678 0.00532 0.00000 0.00349 0.00329 -1.52349 D26 0.68909 0.00068 0.00000 -0.00911 -0.00935 0.67974 D27 -3.12723 -0.00100 0.00000 -0.00475 -0.00487 -3.13211 D28 0.80361 0.00830 0.00000 0.03172 0.03183 0.83544 D29 3.01948 0.00366 0.00000 0.01911 0.01920 3.03867 D30 -0.79685 0.00197 0.00000 0.02348 0.02367 -0.77318 D31 1.06668 -0.00422 0.00000 -0.05272 -0.05288 1.01380 D32 -1.86011 -0.00373 0.00000 -0.02420 -0.02427 -1.88439 D33 -0.22598 -0.00151 0.00000 -0.05271 -0.05238 -0.27836 D34 3.13041 -0.00102 0.00000 -0.02418 -0.02377 3.10664 D35 -3.03414 -0.00389 0.00000 -0.03727 -0.03762 -3.07176 D36 0.32225 -0.00341 0.00000 -0.00874 -0.00901 0.31324 D37 -1.06668 0.00422 0.00000 0.05263 0.05288 -1.01380 D38 0.22598 0.00151 0.00000 0.05272 0.05238 0.27836 D39 3.03414 0.00389 0.00000 0.03720 0.03762 3.07176 D40 1.86011 0.00373 0.00000 0.02410 0.02427 1.88439 D41 -3.13041 0.00102 0.00000 0.02420 0.02377 -3.10664 D42 -0.32225 0.00341 0.00000 0.00867 0.00901 -0.31324 Item Value Threshold Converged? Maximum Force 0.024543 0.000450 NO RMS Force 0.007032 0.000300 NO Maximum Displacement 0.145649 0.001800 NO RMS Displacement 0.056219 0.001200 NO Predicted change in Energy=-1.592258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674205 0.175953 0.351681 2 6 0 1.170557 -0.428482 -0.795194 3 6 0 0.296198 0.188479 -1.683551 4 6 0 -0.285069 -0.181798 1.681876 5 6 0 -1.136558 0.436150 0.772221 6 6 0 -1.668479 -0.169222 -0.361336 7 1 0 2.354076 -0.441137 0.914212 8 1 0 1.275071 -1.496939 -0.872534 9 1 0 -1.215330 1.508523 0.832156 10 1 0 -1.679447 -1.231894 -0.523095 11 1 0 -2.361894 0.439973 -0.913781 12 1 0 1.671819 1.216323 0.619949 13 1 0 0.022847 -0.419944 -2.528870 14 1 0 0.052177 1.231046 -1.772162 15 1 0 -0.145026 -1.245843 1.743152 16 1 0 -0.026158 0.418740 2.535959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390800 0.000000 3 C 2.457892 1.390800 0.000000 4 C 2.395028 2.883674 3.435270 0.000000 5 C 2.853936 2.920130 2.853936 1.390815 0.000000 6 C 3.435270 2.883674 2.395028 2.467529 1.390815 7 H 1.076784 2.079169 3.373374 2.760733 3.601988 8 H 2.111060 1.076339 2.111060 3.269348 3.501143 9 H 3.218076 3.477457 3.218076 2.108221 1.076930 10 H 3.740889 2.973556 2.695792 2.812275 2.180584 11 H 4.238065 3.639573 2.778714 3.381898 2.084242 12 H 1.074404 2.226943 2.873136 2.629038 2.918705 13 H 3.373374 2.079169 1.076784 4.228700 3.601988 14 H 2.873136 2.226943 1.074404 3.747032 2.918705 15 H 2.695792 2.973556 3.740889 1.074969 2.180584 16 H 2.778714 3.639573 4.238065 1.075704 2.084242 6 7 8 9 10 6 C 0.000000 7 H 4.228700 0.000000 8 H 3.269348 2.339109 0.000000 9 H 2.108221 4.067992 4.259208 0.000000 10 H 1.074969 4.354361 2.986893 3.092247 0.000000 11 H 1.075704 5.134032 4.120781 2.346210 1.847568 12 H 3.747032 1.816380 3.121971 2.909646 4.304800 13 H 2.760733 4.158111 2.339109 4.067992 2.753216 14 H 2.629038 3.912996 3.121971 2.909646 3.259566 15 H 2.812275 2.753216 2.986893 3.092247 2.736882 16 H 3.381898 3.005821 4.120781 2.346210 3.849126 11 12 13 14 15 11 H 0.000000 12 H 4.384733 0.000000 13 H 3.005821 3.912996 0.000000 14 H 2.681484 2.888884 1.816380 0.000000 15 H 3.849126 3.259566 4.354361 4.304800 0.000000 16 H 4.166151 2.681484 5.134032 4.384733 1.847568 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.001285 -1.196124 -1.228946 2 6 0 0.636319 -1.328325 0.000000 3 6 0 -0.001285 -1.196124 1.228946 4 6 0 -0.001285 1.198899 -1.233764 5 6 0 -0.635229 1.300425 0.000000 6 6 0 -0.001285 1.198899 1.233764 7 1 0 0.641586 -1.349404 -2.079056 8 1 0 1.712207 -1.297180 0.000000 9 1 0 -1.710347 1.237969 0.000000 10 1 0 1.062348 1.277036 1.368441 11 1 0 -0.638874 1.370039 2.083076 12 1 0 -1.053844 -1.201012 -1.444442 13 1 0 0.641586 -1.349404 2.079056 14 1 0 -1.053844 -1.201012 1.444442 15 1 0 1.062348 1.277036 -1.368441 16 1 0 -0.638874 1.370039 -2.083076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3821382 3.3927514 2.1966459 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 222.9469083774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.591453367 A.U. after 11 cycles Convg = 0.9739D-08 -V/T = 2.0031 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 -0.014812248 -0.029683869 0.010172369 2 6 -0.004773167 0.039030102 0.003472029 3 6 -0.015114980 -0.029681117 0.009725252 4 6 0.005406541 0.022474294 -0.019332862 5 6 0.000948991 -0.026332304 -0.000804615 6 6 0.020086237 0.022340847 0.002348148 7 1 -0.000253888 0.005484103 0.006004743 8 1 0.006422031 0.002838193 -0.004330735 9 1 -0.006047071 -0.001730534 0.004083676 10 1 -0.001429656 0.003416476 0.004306052 11 1 0.000872186 -0.007312510 -0.007548697 12 1 -0.000627419 -0.001166962 -0.013375560 13 1 -0.005638192 0.005533050 -0.001947544 14 1 0.012179206 -0.001283382 0.005539039 15 1 -0.004509441 0.003444473 -0.000242602 16 1 0.007290872 -0.007370859 0.001931309 ------------------------------------------------------------------- Cartesian Forces: Max 0.039030102 RMS 0.012401507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019142854 RMS 0.005425896 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 --- 0.00516 0.00641 0.00975 0.01737 0.02114 Eigenvalues --- 0.02134 0.02272 0.02327 0.02426 0.02866 Eigenvalues --- 0.03052 0.03241 0.03357 0.03564 0.06670 Eigenvalues --- 0.06996 0.10060 0.10211 0.10481 0.11406 Eigenvalues --- 0.11936 0.12258 0.13099 0.13630 0.15491 Eigenvalues --- 0.15573 0.17546 0.22361 0.36030 0.36030 Eigenvalues --- 0.36030 0.36052 0.36063 0.36063 0.36066 Eigenvalues --- 0.36114 0.36367 0.36385 0.40784 0.43253 Eigenvalues --- 0.45666 0.456701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D9 D24 D10 1 0.24506 0.24506 0.22725 0.22725 0.22591 D25 D15 D30 D11 D26 1 0.22591 0.22521 0.22521 0.22389 0.22389 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03758 -0.03758 0.00000 0.01737 2 R2 -0.65664 0.65664 -0.01268 0.00641 3 R3 0.00171 -0.00171 0.00320 0.00975 4 R4 0.00142 -0.00142 0.00000 0.00516 5 R5 -0.03758 0.03758 -0.00067 0.02114 6 R6 0.00000 0.00000 -0.00010 0.02134 7 R7 0.65664 -0.65664 0.00000 0.02272 8 R8 -0.00171 0.00171 0.00150 0.02327 9 R9 -0.00142 0.00142 0.00000 0.02426 10 R10 -0.03870 0.03870 -0.00325 0.02866 11 R11 -0.00142 0.00142 -0.00397 0.03052 12 R12 -0.00171 0.00171 -0.00186 0.03241 13 R13 0.03870 -0.03870 0.00000 0.03357 14 R14 0.00000 0.00000 0.00000 0.03564 15 R15 0.00142 -0.00142 0.00000 0.06670 16 R16 0.00171 -0.00171 -0.01116 0.06996 17 A1 0.07656 -0.07656 0.00000 0.10060 18 A2 0.00296 -0.00296 -0.00131 0.10211 19 A3 -0.00486 0.00486 0.00294 0.10481 20 A4 -0.01850 0.01850 0.00000 0.11406 21 A5 -0.00173 0.00173 -0.00390 0.11936 22 A6 -0.01273 0.01273 0.00000 0.12258 23 A7 0.00000 0.00000 -0.00900 0.13099 24 A8 0.00394 -0.00394 0.00046 0.13630 25 A9 -0.00394 0.00394 0.00000 0.15491 26 A10 -0.07656 0.07656 0.00000 0.15573 27 A11 -0.00296 0.00296 0.00000 0.17546 28 A12 0.00486 -0.00486 0.01343 0.22361 29 A13 0.01850 -0.01850 0.00000 0.36030 30 A14 0.00173 -0.00173 0.00000 0.36030 31 A15 0.01273 -0.01273 -0.00006 0.36030 32 A16 -0.07823 0.07823 -0.00349 0.36052 33 A17 -0.00472 0.00472 0.00000 0.36063 34 A18 0.01900 -0.01900 0.00000 0.36063 35 A19 0.00552 -0.00552 -0.00152 0.36066 36 A20 0.00022 -0.00022 0.00248 0.36114 37 A21 0.01319 -0.01319 0.00010 0.36367 38 A22 0.00000 0.00000 -0.00176 0.36385 39 A23 -0.00258 0.00258 -0.00297 0.40784 40 A24 0.00258 -0.00258 0.00000 0.43253 41 A25 0.07823 -0.07823 0.00000 0.45666 42 A26 0.00472 -0.00472 -0.00002 0.45670 43 A27 -0.01900 0.01900 0.000001000.00000 44 A28 -0.00552 0.00552 0.000001000.00000 45 A29 -0.00022 0.00022 0.000001000.00000 46 A30 -0.01319 0.01319 0.000001000.00000 47 D1 0.07125 -0.07125 0.000001000.00000 48 D2 0.07179 -0.07179 0.000001000.00000 49 D3 0.05221 -0.05221 0.000001000.00000 50 D4 0.05275 -0.05275 0.000001000.00000 51 D5 -0.01381 0.01381 0.000001000.00000 52 D6 -0.01327 0.01327 0.000001000.00000 53 D7 -0.00050 0.00050 0.000001000.00000 54 D8 0.03790 -0.03790 0.000001000.00000 55 D9 0.08208 -0.08208 0.000001000.00000 56 D10 -0.08223 0.08223 0.000001000.00000 57 D11 -0.04383 0.04383 0.000001000.00000 58 D12 0.00035 -0.00035 0.000001000.00000 59 D13 -0.03720 0.03720 0.000001000.00000 60 D14 0.00120 -0.00120 0.000001000.00000 61 D15 0.04538 -0.04538 0.000001000.00000 62 D16 0.07125 -0.07125 0.000001000.00000 63 D17 0.05221 -0.05221 0.000001000.00000 64 D18 -0.01381 0.01381 0.000001000.00000 65 D19 0.07179 -0.07179 0.000001000.00000 66 D20 0.05275 -0.05275 0.000001000.00000 67 D21 -0.01327 0.01327 0.000001000.00000 68 D22 -0.00050 0.00050 0.000001000.00000 69 D23 0.03790 -0.03790 0.000001000.00000 70 D24 0.08208 -0.08208 0.000001000.00000 71 D25 -0.08223 0.08223 0.000001000.00000 72 D26 -0.04383 0.04383 0.000001000.00000 73 D27 0.00035 -0.00035 0.000001000.00000 74 D28 -0.03720 0.03720 0.000001000.00000 75 D29 0.00120 -0.00120 0.000001000.00000 76 D30 0.04538 -0.04538 0.000001000.00000 77 D31 -0.07243 0.07243 0.000001000.00000 78 D32 -0.07276 0.07276 0.000001000.00000 79 D33 0.01067 -0.01067 0.000001000.00000 80 D34 0.01035 -0.01035 0.000001000.00000 81 D35 -0.05276 0.05276 0.000001000.00000 82 D36 -0.05309 0.05309 0.000001000.00000 83 D37 -0.07243 0.07243 0.000001000.00000 84 D38 0.01067 -0.01067 0.000001000.00000 85 D39 -0.05276 0.05276 0.000001000.00000 86 D40 -0.07276 0.07276 0.000001000.00000 87 D41 0.01035 -0.01035 0.000001000.00000 88 D42 -0.05309 0.05309 0.000001000.00000 RFO step: Lambda0=1.736872633D-02 Lambda=-1.27408723D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.04782290 RMS(Int)= 0.00111914 Iteration 2 RMS(Cart)= 0.00100512 RMS(Int)= 0.00038310 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00038310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038310 ClnCor: largest displacement from symmetrization is 4.90D-04 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62823 -0.00322 0.00000 -0.00592 -0.00648 2.62175 R2 6.49172 -0.01914 0.00000 -0.19668 -0.19589 6.29583 R3 2.03483 -0.00017 0.00000 -0.00167 -0.00167 2.03316 R4 2.03033 -0.00447 0.00000 -0.00162 -0.00162 2.02871 R5 2.62823 -0.00322 0.00000 -0.00597 -0.00648 2.62175 R6 2.03399 -0.00188 0.00000 0.00076 0.00076 2.03474 R7 6.49172 -0.01914 0.00000 -0.19579 -0.19589 6.29583 R8 2.03483 -0.00017 0.00000 -0.00167 -0.00167 2.03316 R9 2.03033 -0.00447 0.00000 -0.00162 -0.00162 2.02871 R10 2.62826 -0.00324 0.00000 -0.00637 -0.00664 2.62162 R11 2.03140 -0.00401 0.00000 -0.00155 -0.00158 2.02982 R12 2.03279 -0.00083 0.00000 -0.00113 -0.00146 2.03132 R13 2.62826 -0.00324 0.00000 -0.00632 -0.00664 2.62162 R14 2.03510 -0.00105 0.00000 0.00058 0.00058 2.03568 R15 2.03140 -0.00401 0.00000 -0.00155 -0.00158 2.02982 R16 2.03279 -0.00083 0.00000 -0.00113 -0.00146 2.03132 A1 0.96770 -0.00522 0.00000 0.00176 0.00132 0.96903 A2 1.99366 0.00969 0.00000 0.02280 0.02235 2.01602 A3 2.24711 -0.01090 0.00000 -0.04355 -0.04408 2.20303 A4 2.29859 0.00534 0.00000 0.03594 0.03585 2.33443 A5 1.71829 -0.00364 0.00000 -0.00305 -0.00287 1.71542 A6 2.01074 0.00096 0.00000 0.00371 0.00241 2.01315 A7 2.16710 0.01246 0.00000 -0.00507 -0.00560 2.16150 A8 2.04373 -0.00612 0.00000 -0.00095 -0.00098 2.04276 A9 2.04373 -0.00612 0.00000 -0.00096 -0.00098 2.04276 A10 0.96770 -0.00522 0.00000 0.00165 0.00132 0.96903 A11 1.99366 0.00969 0.00000 0.02280 0.02235 2.01602 A12 2.24711 -0.01090 0.00000 -0.04354 -0.04408 2.20303 A13 2.29859 0.00534 0.00000 0.03597 0.03585 2.33443 A14 1.71829 -0.00364 0.00000 -0.00305 -0.00287 1.71542 A15 2.01074 0.00096 0.00000 0.00373 0.00241 2.01315 A16 0.94586 -0.00388 0.00000 0.01031 0.00986 0.95572 A17 1.71175 -0.00200 0.00000 -0.00699 -0.00700 1.70475 A18 2.31438 0.00495 0.00000 0.03135 0.03098 2.34537 A19 2.16136 -0.00522 0.00000 -0.02008 -0.02056 2.14080 A20 2.00271 0.00803 0.00000 0.01994 0.01965 2.02235 A21 2.06688 -0.00267 0.00000 -0.01343 -0.01338 2.05351 A22 2.18196 0.00843 0.00000 -0.01217 -0.01322 2.16874 A23 2.03847 -0.00425 0.00000 0.00183 0.00196 2.04042 A24 2.03847 -0.00425 0.00000 0.00183 0.00196 2.04042 A25 0.94586 -0.00388 0.00000 0.01042 0.00986 0.95572 A26 1.71175 -0.00200 0.00000 -0.00699 -0.00700 1.70475 A27 2.31438 0.00495 0.00000 0.03132 0.03098 2.34537 A28 2.16136 -0.00522 0.00000 -0.02009 -0.02056 2.14080 A29 2.00271 0.00803 0.00000 0.01994 0.01965 2.02235 A30 2.06688 -0.00267 0.00000 -0.01344 -0.01338 2.05351 D1 0.97713 -0.00332 0.00000 -0.05941 -0.06036 0.91677 D2 -1.90166 -0.00324 0.00000 -0.02784 -0.02835 -1.93001 D3 -3.12166 -0.00226 0.00000 -0.02757 -0.02815 3.13337 D4 0.28273 -0.00218 0.00000 0.00400 0.00386 0.28659 D5 -0.26379 -0.00266 0.00000 -0.10002 -0.09983 -0.36362 D6 3.14060 -0.00258 0.00000 -0.06845 -0.06782 3.07278 D7 -3.13509 0.00202 0.00000 0.00034 0.00014 -3.13496 D8 0.94486 0.00577 0.00000 0.02426 0.02425 0.96911 D9 -1.52648 0.00738 0.00000 0.01848 0.01852 -1.50795 D10 1.52349 -0.00448 0.00000 -0.01195 -0.01189 1.51160 D11 -0.67974 -0.00074 0.00000 0.01196 0.01222 -0.66752 D12 3.13211 0.00088 0.00000 0.00618 0.00650 3.13861 D13 -0.83544 -0.00692 0.00000 -0.05387 -0.05433 -0.88976 D14 -3.03867 -0.00317 0.00000 -0.02995 -0.03021 -3.06888 D15 0.77318 -0.00156 0.00000 -0.03573 -0.03594 0.73724 D16 -0.97713 0.00332 0.00000 0.05951 0.06036 -0.91677 D17 3.12166 0.00226 0.00000 0.02764 0.02815 -3.13337 D18 0.26379 0.00266 0.00000 0.10000 0.09983 0.36362 D19 1.90166 0.00324 0.00000 0.02794 0.02835 1.93001 D20 -0.28273 0.00218 0.00000 -0.00393 -0.00386 -0.28659 D21 -3.14060 0.00258 0.00000 0.06843 0.06782 -3.07278 D22 3.13509 -0.00202 0.00000 -0.00035 -0.00014 3.13496 D23 -0.94486 -0.00577 0.00000 -0.02421 -0.02425 -0.96911 D24 1.52648 -0.00738 0.00000 -0.01837 -0.01852 1.50795 D25 -1.52349 0.00448 0.00000 0.01184 0.01189 -1.51160 D26 0.67974 0.00074 0.00000 -0.01202 -0.01222 0.66752 D27 -3.13211 -0.00088 0.00000 -0.00618 -0.00650 -3.13861 D28 0.83544 0.00692 0.00000 0.05381 0.05433 0.88976 D29 3.03867 0.00317 0.00000 0.02995 0.03021 3.06888 D30 -0.77318 0.00156 0.00000 0.03579 0.03594 -0.73724 D31 1.01380 -0.00449 0.00000 -0.07458 -0.07462 0.93918 D32 -1.88439 -0.00344 0.00000 -0.03302 -0.03318 -1.91757 D33 -0.27836 -0.00285 0.00000 -0.09212 -0.09166 -0.37002 D34 3.10664 -0.00179 0.00000 -0.05056 -0.05023 3.05641 D35 -3.07176 -0.00304 0.00000 -0.04652 -0.04651 -3.11827 D36 0.31324 -0.00198 0.00000 -0.00495 -0.00507 0.30817 D37 -1.01380 0.00449 0.00000 0.07448 0.07462 -0.93918 D38 0.27836 0.00285 0.00000 0.09214 0.09166 0.37002 D39 3.07176 0.00304 0.00000 0.04644 0.04651 3.11827 D40 1.88439 0.00344 0.00000 0.03292 0.03318 1.91757 D41 -3.10664 0.00179 0.00000 0.05058 0.05023 -3.05641 D42 -0.31324 0.00198 0.00000 0.00488 0.00507 -0.30817 Item Value Threshold Converged? Maximum Force 0.019143 0.000450 NO RMS Force 0.005426 0.000300 NO Maximum Displacement 0.127386 0.001800 NO RMS Displacement 0.047997 0.001200 NO Predicted change in Energy=-1.413329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.614242 0.157781 0.386306 2 6 0 1.140286 -0.435623 -0.774742 3 6 0 0.241679 0.170259 -1.640886 4 6 0 -0.235062 -0.166422 1.639204 5 6 0 -1.118760 0.442720 0.760211 6 6 0 -1.610201 -0.153921 -0.391792 7 1 0 2.301242 -0.436247 0.963132 8 1 0 1.266264 -1.501014 -0.866596 9 1 0 -1.226066 1.511667 0.839444 10 1 0 -1.621264 -1.218581 -0.533705 11 1 0 -2.305671 0.432970 -0.963939 12 1 0 1.619735 1.208809 0.604966 13 1 0 -0.042166 -0.414944 -2.497937 14 1 0 0.046704 1.223108 -1.718304 15 1 0 -0.113492 -1.232288 1.693182 16 1 0 0.041252 0.411635 2.502322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387369 0.000000 3 C 2.448181 1.387369 0.000000 4 C 2.257163 2.791270 3.331610 0.000000 5 C 2.773138 2.868947 2.773138 1.387302 0.000000 6 C 3.331610 2.791270 2.257163 2.452776 1.387302 7 H 1.075903 2.089981 3.374990 2.638696 3.536972 8 H 2.107713 1.076739 2.107713 3.211566 3.480366 9 H 3.178945 3.463691 3.178945 2.106582 1.077237 10 H 3.634458 2.880500 2.573962 2.783905 2.164867 11 H 4.155069 3.558773 2.648823 3.379800 2.093214 12 H 1.073546 2.199459 2.832222 2.530056 2.847868 13 H 3.374990 2.089981 1.075903 4.149086 3.536972 14 H 2.832222 2.199459 1.073546 3.644592 2.847868 15 H 2.573962 2.880500 3.634458 1.074133 2.164867 16 H 2.648823 3.558773 4.155069 1.074929 2.093214 6 7 8 9 10 6 C 0.000000 7 H 4.149086 0.000000 8 H 3.211566 2.356440 0.000000 9 H 2.106582 4.031323 4.265974 0.000000 10 H 1.074133 4.270669 2.920343 3.081554 0.000000 11 H 1.074929 5.068805 4.063064 2.362483 1.838787 12 H 3.644592 1.816299 3.103800 2.871461 4.206289 13 H 2.638696 4.179833 2.356440 4.031323 2.645297 14 H 2.530056 3.876403 3.103800 2.871461 3.185474 15 H 2.783905 2.645297 2.920343 3.081554 2.689347 16 H 3.379800 2.862789 4.063064 2.362483 3.826098 11 12 13 14 15 11 H 0.000000 12 H 4.297930 0.000000 13 H 2.862789 3.876403 0.000000 14 H 2.593656 2.805747 1.816299 0.000000 15 H 3.826098 3.185474 4.270669 4.206289 0.000000 16 H 4.186104 2.593656 5.068805 4.297930 1.838787 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.000455 -1.127662 -1.224090 2 6 0 0.630105 -1.297340 0.000000 3 6 0 -0.000455 -1.127662 1.224090 4 6 0 -0.000455 1.129500 -1.226388 5 6 0 -0.631422 1.279364 0.000000 6 6 0 -0.000455 1.129500 1.226388 7 1 0 0.618312 -1.285901 -2.089917 8 1 0 1.706843 -1.298516 0.000000 9 1 0 -1.708441 1.257725 0.000000 10 1 0 1.063889 1.212832 1.344673 11 1 0 -0.613539 1.298301 2.093052 12 1 0 -1.058454 -1.161934 -1.402874 13 1 0 0.618312 -1.285901 2.089917 14 1 0 -1.058454 -1.161934 1.402874 15 1 0 1.063889 1.212832 -1.344673 16 1 0 -0.613539 1.298301 -2.093052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4351865 3.6573578 2.3093376 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 226.4735947879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.604920994 A.U. after 12 cycles Convg = 0.2719D-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 -0.012705833 -0.021338739 0.008336892 2 6 -0.000184203 0.025451643 0.000281375 3 6 -0.012580875 -0.021339875 0.008521447 4 6 0.005394546 0.016480251 -0.015211781 5 6 -0.002152876 -0.016365945 0.001356928 6 6 0.016221209 0.016381830 0.000778535 7 1 0.000299982 0.004461141 0.004489225 8 1 0.004937038 0.002324689 -0.003328442 9 1 -0.004756787 -0.001662743 0.003210473 10 1 -0.002052830 0.002275408 0.003241607 11 1 -0.000034388 -0.005811163 -0.005574144 12 1 0.000707251 -0.000854636 -0.010028112 13 1 -0.004031238 0.004500514 -0.001907721 14 1 0.009568602 -0.000935190 0.003059560 15 1 -0.003759069 0.002290919 0.000721597 16 1 0.005129471 -0.005858105 0.002052560 ------------------------------------------------------------------- Cartesian Forces: Max 0.025451643 RMS 0.009001041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012368667 RMS 0.003726202 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 --- 0.00527 0.00875 0.01093 0.01487 0.02136 Eigenvalues --- 0.02147 0.02256 0.02278 0.02362 0.02837 Eigenvalues --- 0.02972 0.03404 0.03461 0.03587 0.06582 Eigenvalues --- 0.06918 0.09766 0.10025 0.10361 0.11361 Eigenvalues --- 0.12217 0.12300 0.13060 0.13853 0.15371 Eigenvalues --- 0.15419 0.17706 0.22628 0.36030 0.36030 Eigenvalues --- 0.36030 0.36059 0.36063 0.36063 0.36070 Eigenvalues --- 0.36114 0.36367 0.36385 0.40778 0.43465 Eigenvalues --- 0.45667 0.456711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D9 D24 D15 1 0.24939 0.24939 0.22748 0.22748 0.22667 D30 D10 D25 D11 D26 1 0.22667 0.22559 0.22559 0.22499 0.22499 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9908 Tangent TS vect // Eig F Eigenval 1 R1 0.03639 -0.00454 0.00000 0.01487 2 R2 -0.65791 0.65202 -0.00800 0.00875 3 R3 0.00171 0.00000 -0.01706 0.01093 4 R4 0.00142 0.00000 0.00000 0.00527 5 R5 -0.03639 0.00454 -0.00013 0.02136 6 R6 0.00000 0.00000 0.00007 0.02147 7 R7 0.65791 -0.65202 0.00000 0.02256 8 R8 -0.00171 0.00000 0.00184 0.02278 9 R9 -0.00142 0.00000 0.00000 0.02362 10 R10 -0.03722 0.00432 -0.00634 0.02837 11 R11 -0.00142 0.00000 -0.00477 0.02972 12 R12 -0.00171 0.00000 0.00000 0.03404 13 R13 0.03722 -0.00432 -0.00399 0.03461 14 R14 0.00000 0.00000 0.00000 0.03587 15 R15 0.00142 0.00000 0.00000 0.06582 16 R16 0.00171 0.00000 -0.01598 0.06918 17 A1 0.07512 -0.07805 0.00000 0.09766 18 A2 0.00206 -0.01095 -0.00183 0.10025 19 A3 -0.00722 0.00639 0.00435 0.10361 20 A4 -0.01767 0.01910 0.00000 0.11361 21 A5 0.00136 0.01028 0.00000 0.12217 22 A6 -0.01346 0.01654 0.00710 0.12300 23 A7 0.00000 0.00000 -0.01233 0.13060 24 A8 0.00528 0.00066 0.00078 0.13853 25 A9 -0.00528 -0.00066 0.00000 0.15371 26 A10 -0.07512 0.07805 0.00000 0.15419 27 A11 -0.00206 0.01095 0.00000 0.17706 28 A12 0.00722 -0.00639 0.01590 0.22628 29 A13 0.01767 -0.01910 0.00000 0.36030 30 A14 -0.00136 -0.01028 0.00000 0.36030 31 A15 0.01346 -0.01654 -0.00028 0.36030 32 A16 -0.07619 0.07968 -0.00316 0.36059 33 A17 -0.00579 -0.01172 0.00000 0.36063 34 A18 0.01816 -0.02231 0.00000 0.36063 35 A19 0.00727 -0.00464 -0.00348 0.36070 36 A20 0.00012 0.01491 0.00370 0.36114 37 A21 0.01391 -0.01782 0.00009 0.36367 38 A22 0.00000 0.00000 -0.00261 0.36385 39 A23 -0.00436 -0.00071 -0.00290 0.40778 40 A24 0.00436 0.00071 0.00000 0.43465 41 A25 0.07619 -0.07968 0.00000 0.45667 42 A26 0.00579 0.01172 -0.00012 0.45671 43 A27 -0.01816 0.02231 0.000001000.00000 44 A28 -0.00727 0.00464 0.000001000.00000 45 A29 -0.00012 -0.01491 0.000001000.00000 46 A30 -0.01391 0.01782 0.000001000.00000 47 D1 0.06873 -0.06338 0.000001000.00000 48 D2 0.06954 -0.06328 0.000001000.00000 49 D3 0.05222 -0.04092 0.000001000.00000 50 D4 0.05304 -0.04082 0.000001000.00000 51 D5 -0.01299 0.00232 0.000001000.00000 52 D6 -0.01217 0.00243 0.000001000.00000 53 D7 -0.00028 0.00264 0.000001000.00000 54 D8 0.03836 -0.02036 0.000001000.00000 55 D9 0.08304 -0.10987 0.000001000.00000 56 D10 -0.08313 0.10257 0.000001000.00000 57 D11 -0.04449 0.07956 0.000001000.00000 58 D12 0.00019 -0.00994 0.000001000.00000 59 D13 -0.03769 0.03118 0.000001000.00000 60 D14 0.00094 0.00818 0.000001000.00000 61 D15 0.04563 -0.08132 0.000001000.00000 62 D16 0.06873 -0.06338 0.000001000.00000 63 D17 0.05222 -0.04092 0.000001000.00000 64 D18 -0.01299 0.00232 0.000001000.00000 65 D19 0.06954 -0.06328 0.000001000.00000 66 D20 0.05304 -0.04082 0.000001000.00000 67 D21 -0.01217 0.00243 0.000001000.00000 68 D22 -0.00028 0.00264 0.000001000.00000 69 D23 0.03836 -0.02036 0.000001000.00000 70 D24 0.08304 -0.10987 0.000001000.00000 71 D25 -0.08313 0.10257 0.000001000.00000 72 D26 -0.04449 0.07956 0.000001000.00000 73 D27 0.00019 -0.00994 0.000001000.00000 74 D28 -0.03769 0.03118 0.000001000.00000 75 D29 0.00094 0.00818 0.000001000.00000 76 D30 0.04563 -0.08132 0.000001000.00000 77 D31 -0.06960 0.06648 0.000001000.00000 78 D32 -0.07025 0.06638 0.000001000.00000 79 D33 0.01057 0.01184 0.000001000.00000 80 D34 0.00992 0.01173 0.000001000.00000 81 D35 -0.05264 0.03689 0.000001000.00000 82 D36 -0.05329 0.03678 0.000001000.00000 83 D37 -0.06960 0.06648 0.000001000.00000 84 D38 0.01057 0.01184 0.000001000.00000 85 D39 -0.05264 0.03689 0.000001000.00000 86 D40 -0.07025 0.06638 0.000001000.00000 87 D41 0.00992 0.01173 0.000001000.00000 88 D42 -0.05329 0.03678 0.000001000.00000 RFO step: Lambda0=1.486610273D-02 Lambda=-1.92302481D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.04579165 RMS(Int)= 0.00184118 Iteration 2 RMS(Cart)= 0.00192601 RMS(Int)= 0.00057604 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00057603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057603 ClnCor: largest displacement from symmetrization is 1.17D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62175 -0.00154 0.00000 -0.00446 -0.00448 2.61726 R2 6.29583 -0.01237 0.00000 -0.17812 -0.17810 6.11773 R3 2.03316 0.00014 0.00000 -0.00076 -0.00076 2.03240 R4 2.02871 -0.00288 0.00000 -0.00235 -0.00235 2.02635 R5 2.62175 -0.00154 0.00000 -0.00446 -0.00448 2.61726 R6 2.03474 -0.00144 0.00000 -0.00050 -0.00050 2.03424 R7 6.29583 -0.01237 0.00000 -0.17812 -0.17810 6.11773 R8 2.03316 0.00014 0.00000 -0.00076 -0.00076 2.03240 R9 2.02871 -0.00288 0.00000 -0.00235 -0.00235 2.02635 R10 2.62162 -0.00140 0.00000 -0.00402 -0.00405 2.61757 R11 2.02982 -0.00266 0.00000 -0.00260 -0.00260 2.02722 R12 2.03132 -0.00018 0.00000 -0.00019 -0.00019 2.03114 R13 2.62162 -0.00140 0.00000 -0.00402 -0.00405 2.61757 R14 2.03568 -0.00094 0.00000 -0.00071 -0.00071 2.03497 R15 2.02982 -0.00266 0.00000 -0.00260 -0.00260 2.02722 R16 2.03132 -0.00018 0.00000 -0.00019 -0.00019 2.03114 A1 0.96903 -0.00281 0.00000 0.01003 0.00956 0.97859 A2 2.01602 0.00681 0.00000 0.03571 0.03443 2.05045 A3 2.20303 -0.00790 0.00000 -0.06128 -0.06217 2.14086 A4 2.33443 0.00443 0.00000 0.04611 0.04559 2.38003 A5 1.71542 -0.00306 0.00000 -0.00988 -0.00932 1.70610 A6 2.01315 0.00047 0.00000 -0.00191 -0.00343 2.00973 A7 2.16150 0.00631 0.00000 -0.01098 -0.01088 2.15062 A8 2.04276 -0.00313 0.00000 0.00122 0.00086 2.04362 A9 2.04276 -0.00313 0.00000 0.00122 0.00086 2.04362 A10 0.96903 -0.00281 0.00000 0.01003 0.00956 0.97859 A11 2.01602 0.00681 0.00000 0.03571 0.03443 2.05045 A12 2.20303 -0.00790 0.00000 -0.06128 -0.06217 2.14086 A13 2.33443 0.00443 0.00000 0.04611 0.04559 2.38003 A14 1.71542 -0.00306 0.00000 -0.00988 -0.00932 1.70610 A15 2.01315 0.00047 0.00000 -0.00191 -0.00343 2.00973 A16 0.95572 -0.00183 0.00000 0.01974 0.01942 0.97513 A17 1.70475 -0.00177 0.00000 -0.01114 -0.01063 1.69413 A18 2.34537 0.00424 0.00000 0.04234 0.04153 2.38689 A19 2.14080 -0.00377 0.00000 -0.02987 -0.03041 2.11040 A20 2.02235 0.00566 0.00000 0.03243 0.03123 2.05358 A21 2.05351 -0.00224 0.00000 -0.02355 -0.02356 2.02995 A22 2.16874 0.00340 0.00000 -0.02368 -0.02436 2.14438 A23 2.04042 -0.00179 0.00000 0.00659 0.00651 2.04693 A24 2.04042 -0.00179 0.00000 0.00659 0.00651 2.04693 A25 0.95572 -0.00183 0.00000 0.01974 0.01942 0.97513 A26 1.70475 -0.00177 0.00000 -0.01114 -0.01063 1.69413 A27 2.34537 0.00424 0.00000 0.04234 0.04153 2.38689 A28 2.14080 -0.00377 0.00000 -0.02987 -0.03041 2.11040 A29 2.02235 0.00566 0.00000 0.03243 0.03123 2.05358 A30 2.05351 -0.00224 0.00000 -0.02355 -0.02356 2.02995 D1 0.91677 -0.00309 0.00000 -0.06800 -0.06919 0.84758 D2 -1.93001 -0.00264 0.00000 -0.03434 -0.03528 -1.96530 D3 3.13337 -0.00133 0.00000 -0.02901 -0.02918 3.10420 D4 0.28659 -0.00088 0.00000 0.00466 0.00473 0.29132 D5 -0.36362 -0.00301 0.00000 -0.11971 -0.11912 -0.48274 D6 3.07278 -0.00256 0.00000 -0.08604 -0.08522 2.98757 D7 -3.13496 0.00141 0.00000 0.00232 0.00202 -3.13294 D8 0.96911 0.00424 0.00000 0.03811 0.03821 1.00732 D9 -1.50795 0.00566 0.00000 0.04333 0.04390 -1.46406 D10 1.51160 -0.00359 0.00000 -0.03226 -0.03270 1.47890 D11 -0.66752 -0.00077 0.00000 0.00353 0.00349 -0.66403 D12 3.13861 0.00066 0.00000 0.00875 0.00918 -3.13540 D13 -0.88976 -0.00524 0.00000 -0.07135 -0.07211 -0.96187 D14 -3.06888 -0.00241 0.00000 -0.03557 -0.03591 -3.10480 D15 0.73724 -0.00098 0.00000 -0.03034 -0.03023 0.70701 D16 -0.91677 0.00309 0.00000 0.06800 0.06919 -0.84758 D17 -3.13337 0.00133 0.00000 0.02901 0.02918 -3.10420 D18 0.36362 0.00301 0.00000 0.11971 0.11912 0.48274 D19 1.93001 0.00264 0.00000 0.03434 0.03528 1.96530 D20 -0.28659 0.00088 0.00000 -0.00466 -0.00473 -0.29132 D21 -3.07278 0.00256 0.00000 0.08604 0.08522 -2.98757 D22 3.13496 -0.00141 0.00000 -0.00232 -0.00202 3.13294 D23 -0.96911 -0.00424 0.00000 -0.03811 -0.03821 -1.00732 D24 1.50795 -0.00566 0.00000 -0.04333 -0.04390 1.46406 D25 -1.51160 0.00359 0.00000 0.03226 0.03270 -1.47890 D26 0.66752 0.00077 0.00000 -0.00353 -0.00349 0.66403 D27 -3.13861 -0.00066 0.00000 -0.00875 -0.00918 3.13540 D28 0.88976 0.00524 0.00000 0.07135 0.07211 0.96187 D29 3.06888 0.00241 0.00000 0.03557 0.03591 3.10480 D30 -0.73724 0.00098 0.00000 0.03034 0.03023 -0.70701 D31 0.93918 -0.00395 0.00000 -0.08274 -0.08294 0.85624 D32 -1.91757 -0.00285 0.00000 -0.04069 -0.04114 -1.95871 D33 -0.37002 -0.00315 0.00000 -0.10992 -0.10969 -0.47971 D34 3.05641 -0.00205 0.00000 -0.06787 -0.06789 2.98852 D35 -3.11827 -0.00181 0.00000 -0.04627 -0.04555 3.11937 D36 0.30817 -0.00071 0.00000 -0.00422 -0.00375 0.30442 D37 -0.93918 0.00395 0.00000 0.08274 0.08294 -0.85624 D38 0.37002 0.00315 0.00000 0.10992 0.10969 0.47971 D39 3.11827 0.00181 0.00000 0.04627 0.04555 -3.11937 D40 1.91757 0.00285 0.00000 0.04069 0.04114 1.95871 D41 -3.05641 0.00205 0.00000 0.06787 0.06789 -2.98852 D42 -0.30817 0.00071 0.00000 0.00422 0.00375 -0.30442 Item Value Threshold Converged? Maximum Force 0.012369 0.000450 NO RMS Force 0.003726 0.000300 NO Maximum Displacement 0.126270 0.001800 NO RMS Displacement 0.045712 0.001200 NO Predicted change in Energy=-1.078483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559798 0.135709 0.416201 2 6 0 1.121779 -0.445288 -0.762271 3 6 0 0.193578 0.148129 -1.601623 4 6 0 -0.193077 -0.147219 1.598971 5 6 0 -1.114092 0.454182 0.757121 6 6 0 -1.557145 -0.134818 -0.415674 7 1 0 2.256731 -0.422526 1.015665 8 1 0 1.276678 -1.504717 -0.873670 9 1 0 -1.257594 1.516388 0.860820 10 1 0 -1.572425 -1.201882 -0.524981 11 1 0 -2.257721 0.415690 -1.016835 12 1 0 1.577849 1.197308 0.566236 13 1 0 -0.107392 -0.401034 -2.476000 14 1 0 0.067044 1.211042 -1.665130 15 1 0 -0.103360 -1.215237 1.644738 16 1 0 0.108071 0.394183 2.477296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384996 0.000000 3 C 2.436868 1.384996 0.000000 4 C 2.133440 2.719036 3.237365 0.000000 5 C 2.714285 2.848986 2.714285 1.385158 0.000000 6 C 3.237365 2.719036 2.133440 2.433029 1.385158 7 H 1.075499 2.109428 3.381189 2.533298 3.492551 8 H 2.105925 1.076472 2.105925 3.180713 3.494645 9 H 3.168857 3.484826 3.168857 2.108471 1.076860 10 H 3.533524 2.808466 2.469910 2.743372 2.143922 11 H 4.087228 3.496729 2.534252 3.379654 2.110992 12 H 1.072300 2.161261 2.777876 2.451626 2.799147 13 H 3.381189 2.109428 1.075499 4.083767 3.492551 14 H 2.777876 2.161261 1.072300 3.544981 2.799147 15 H 2.469910 2.808466 3.533524 1.072757 2.143922 16 H 2.534252 3.496729 4.087228 1.074831 2.110992 6 7 8 9 10 6 C 0.000000 7 H 4.083767 0.000000 8 H 3.180713 2.387724 0.000000 9 H 2.108471 4.016695 4.307907 0.000000 10 H 1.072757 4.200407 2.886292 3.067337 0.000000 11 H 1.074831 5.021348 4.024977 2.395282 1.824306 12 H 3.544981 1.812933 3.076519 2.868506 4.107443 13 H 2.533298 4.216783 2.387724 4.016695 2.567908 14 H 2.451626 3.827523 3.076519 2.868506 3.132092 15 H 2.743372 2.567908 2.886292 3.067337 2.620307 16 H 3.379654 2.723989 4.024977 2.395282 3.792777 11 12 13 14 15 11 H 0.000000 12 H 4.222397 0.000000 13 H 2.723989 3.827523 0.000000 14 H 2.541143 2.694756 1.812933 0.000000 15 H 3.792777 3.132092 4.200407 4.107443 0.000000 16 H 4.219762 2.541143 5.021348 4.222397 1.824306 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 0.000646 -1.066194 -1.218434 2 6 0 0.622197 -1.283697 0.000000 3 6 0 0.000646 -1.066194 1.218434 4 6 0 0.000646 1.067245 -1.216514 5 6 0 -0.627852 1.276401 0.000000 6 6 0 0.000646 1.067245 1.216514 7 1 0 0.581424 -1.231636 -2.108392 8 1 0 1.697575 -1.332226 0.000000 9 1 0 -1.704158 1.310929 0.000000 10 1 0 1.065221 1.160625 1.310153 11 1 0 -0.572730 1.235761 2.109881 12 1 0 -1.061413 -1.138515 -1.347378 13 1 0 0.581424 -1.231636 2.108392 14 1 0 -1.061413 -1.138515 1.347378 15 1 0 1.065221 1.160625 -1.310153 16 1 0 -0.572730 1.235761 -2.109881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5022759 3.8864658 2.4044393 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 229.5913348334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.615078743 A.U. after 12 cycles Convg = 0.3055D-08 -V/T = 2.0020 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 -0.008956409 -0.010187509 0.004852608 2 6 0.003277149 0.008346027 -0.002167510 3 6 -0.007889722 -0.010197206 0.006428038 4 6 0.004595429 0.008888983 -0.008971505 5 6 -0.003573692 -0.005332912 0.002386838 6 6 0.010087135 0.008839060 -0.000860593 7 1 0.000648578 0.002692759 0.001733325 8 1 0.002945453 0.001006140 -0.001988103 9 1 -0.002937298 -0.001043208 0.001982354 10 1 -0.002201131 0.000335869 0.001628919 11 1 -0.000745400 -0.003466329 -0.002324635 12 1 0.001444302 0.000296918 -0.004940156 13 1 -0.001353109 0.002710956 -0.001223044 14 1 0.005124851 0.000263460 0.000495788 15 1 -0.002327885 0.000337021 0.001441711 16 1 0.001861750 -0.003490029 0.001525965 ------------------------------------------------------------------- Cartesian Forces: Max 0.010197206 RMS 0.004702198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004794292 RMS 0.001747315 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 --- 0.00535 0.00863 0.01460 0.01461 0.02162 Eigenvalues --- 0.02167 0.02241 0.02250 0.02334 0.02842 Eigenvalues --- 0.02982 0.03517 0.03645 0.03661 0.06422 Eigenvalues --- 0.06611 0.09230 0.09585 0.10095 0.11284 Eigenvalues --- 0.12130 0.12541 0.12973 0.14419 0.15220 Eigenvalues --- 0.15223 0.17910 0.22785 0.36030 0.36030 Eigenvalues --- 0.36030 0.36061 0.36063 0.36063 0.36079 Eigenvalues --- 0.36125 0.36367 0.36386 0.40898 0.43487 Eigenvalues --- 0.45667 0.456721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D30 D9 1 0.25596 0.25596 0.22863 0.22863 0.22787 D24 D11 D26 D10 D25 1 0.22787 0.22734 0.22734 0.22643 0.22643 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9857 Tangent TS vect // Eig F Eigenval 1 R1 0.03461 -0.00485 0.00000 0.01460 2 R2 -0.65877 0.64796 -0.00165 0.00863 3 R3 0.00172 0.00000 0.00000 0.00535 4 R4 0.00143 0.00000 -0.01100 0.01461 5 R5 -0.03461 0.00485 0.00017 0.02162 6 R6 0.00000 0.00000 0.00039 0.02167 7 R7 0.65877 -0.64796 0.00000 0.02241 8 R8 -0.00172 0.00000 0.00096 0.02250 9 R9 -0.00143 0.00000 0.00000 0.02334 10 R10 -0.03516 0.00479 -0.00466 0.02842 11 R11 -0.00143 0.00000 -0.00237 0.02982 12 R12 -0.00172 0.00000 0.00000 0.03517 13 R13 0.03516 -0.00479 -0.00218 0.03645 14 R14 0.00000 0.00000 0.00000 0.03661 15 R15 0.00143 0.00000 0.00000 0.06422 16 R16 0.00172 0.00000 -0.00766 0.06611 17 A1 0.07413 -0.07676 0.00000 0.09230 18 A2 0.00104 -0.01404 -0.00074 0.09585 19 A3 -0.01037 0.00431 0.00328 0.10095 20 A4 -0.01736 0.02144 0.00000 0.11284 21 A5 0.00498 0.01239 0.00000 0.12130 22 A6 -0.01457 0.01821 -0.00315 0.12541 23 A7 0.00000 0.00000 -0.00487 0.12973 24 A8 0.00677 0.00082 0.00055 0.14419 25 A9 -0.00677 -0.00082 0.00000 0.15220 26 A10 -0.07413 0.07676 0.00000 0.15223 27 A11 -0.00104 0.01404 0.00000 0.17910 28 A12 0.01037 -0.00431 0.00241 0.22785 29 A13 0.01736 -0.02144 0.00000 0.36030 30 A14 -0.00498 -0.01239 0.00000 0.36030 31 A15 0.01457 -0.01821 -0.00017 0.36030 32 A16 -0.07461 0.07759 -0.00031 0.36061 33 A17 -0.00714 -0.01280 0.00000 0.36063 34 A18 0.01792 -0.02285 0.00000 0.36063 35 A19 0.00984 -0.00368 -0.00056 0.36079 36 A20 0.00019 0.01623 -0.00085 0.36125 37 A21 0.01485 -0.01863 -0.00015 0.36367 38 A22 0.00000 0.00000 -0.00078 0.36386 39 A23 -0.00637 -0.00089 0.00028 0.40898 40 A24 0.00637 0.00089 0.00000 0.43487 41 A25 0.07461 -0.07759 0.00000 0.45667 42 A26 0.00714 0.01280 0.00039 0.45672 43 A27 -0.01792 0.02285 0.000001000.00000 44 A28 -0.00984 0.00368 0.000001000.00000 45 A29 -0.00019 -0.01623 0.000001000.00000 46 A30 -0.01485 0.01863 0.000001000.00000 47 D1 0.06530 -0.06033 0.000001000.00000 48 D2 0.06648 -0.06019 0.000001000.00000 49 D3 0.05282 -0.03746 0.000001000.00000 50 D4 0.05400 -0.03732 0.000001000.00000 51 D5 -0.01194 -0.01144 0.000001000.00000 52 D6 -0.01076 -0.01130 0.000001000.00000 53 D7 -0.00003 0.00169 0.000001000.00000 54 D8 0.03895 -0.01602 0.000001000.00000 55 D9 0.08476 -0.11469 0.000001000.00000 56 D10 -0.08467 0.11149 0.000001000.00000 57 D11 -0.04569 0.09379 0.000001000.00000 58 D12 0.00012 -0.00489 0.000001000.00000 59 D13 -0.03839 0.02077 0.000001000.00000 60 D14 0.00058 0.00307 0.000001000.00000 61 D15 0.04639 -0.09560 0.000001000.00000 62 D16 0.06530 -0.06033 0.000001000.00000 63 D17 0.05282 -0.03746 0.000001000.00000 64 D18 -0.01194 -0.01144 0.000001000.00000 65 D19 0.06648 -0.06019 0.000001000.00000 66 D20 0.05400 -0.03732 0.000001000.00000 67 D21 -0.01076 -0.01130 0.000001000.00000 68 D22 -0.00003 0.00169 0.000001000.00000 69 D23 0.03895 -0.01602 0.000001000.00000 70 D24 0.08476 -0.11469 0.000001000.00000 71 D25 -0.08467 0.11149 0.000001000.00000 72 D26 -0.04569 0.09379 0.000001000.00000 73 D27 0.00012 -0.00489 0.000001000.00000 74 D28 -0.03839 0.02077 0.000001000.00000 75 D29 0.00058 0.00307 0.000001000.00000 76 D30 0.04639 -0.09560 0.000001000.00000 77 D31 -0.06603 0.06264 0.000001000.00000 78 D32 -0.06715 0.06248 0.000001000.00000 79 D33 0.01053 0.01757 0.000001000.00000 80 D34 0.00942 0.01742 0.000001000.00000 81 D35 -0.05323 0.03689 0.000001000.00000 82 D36 -0.05434 0.03673 0.000001000.00000 83 D37 -0.06603 0.06264 0.000001000.00000 84 D38 0.01053 0.01757 0.000001000.00000 85 D39 -0.05323 0.03689 0.000001000.00000 86 D40 -0.06715 0.06248 0.000001000.00000 87 D41 0.00942 0.01742 0.000001000.00000 88 D42 -0.05434 0.03673 0.000001000.00000 RFO step: Lambda0=1.460302387D-02 Lambda=-7.67447817D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04252476 RMS(Int)= 0.00300513 Iteration 2 RMS(Cart)= 0.00360325 RMS(Int)= 0.00112995 Iteration 3 RMS(Cart)= 0.00001171 RMS(Int)= 0.00112991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112991 ClnCor: largest displacement from symmetrization is 1.46D-02 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61726 -0.00017 0.00000 -0.00080 -0.00415 2.61311 R2 6.11773 -0.00479 0.00000 -0.15727 -0.14461 5.97312 R3 2.03240 -0.00001 0.00000 -0.00110 -0.00110 2.03130 R4 2.02635 -0.00037 0.00000 0.00326 0.00326 2.02961 R5 2.61726 -0.00017 0.00000 -0.00100 -0.00415 2.61311 R6 2.03424 -0.00036 0.00000 0.00120 0.00120 2.03544 R7 6.11773 -0.00479 0.00000 -0.13109 -0.14461 5.97312 R8 2.03240 -0.00001 0.00000 -0.00110 -0.00110 2.03130 R9 2.02635 -0.00037 0.00000 0.00326 0.00326 2.02961 R10 2.61757 0.00025 0.00000 0.00107 0.00554 2.62311 R11 2.02722 -0.00047 0.00000 0.00193 0.00027 2.02749 R12 2.03114 0.00001 0.00000 0.00034 -0.00995 2.02119 R13 2.61757 0.00025 0.00000 0.00126 0.00554 2.62311 R14 2.03497 -0.00045 0.00000 -0.00075 -0.00075 2.03422 R15 2.02722 -0.00047 0.00000 0.00193 0.00027 2.02749 R16 2.03114 0.00001 0.00000 0.00034 -0.00995 2.02119 A1 0.97859 0.00027 0.00000 0.03317 0.03397 1.01256 A2 2.05045 0.00240 0.00000 0.02289 0.01874 2.06919 A3 2.14086 -0.00358 0.00000 -0.06473 -0.06629 2.07457 A4 2.38003 0.00259 0.00000 0.05551 0.05454 2.43457 A5 1.70610 -0.00192 0.00000 -0.00585 -0.00455 1.70155 A6 2.00973 0.00013 0.00000 -0.01026 -0.01314 1.99659 A7 2.15062 -0.00020 0.00000 -0.03947 -0.04162 2.10901 A8 2.04362 0.00004 0.00000 0.01461 0.01481 2.05843 A9 2.04362 0.00004 0.00000 0.01464 0.01481 2.05843 A10 0.97859 0.00027 0.00000 0.03007 0.03397 1.01256 A11 2.05045 0.00240 0.00000 0.02232 0.01874 2.06919 A12 2.14086 -0.00358 0.00000 -0.06456 -0.06629 2.07457 A13 2.38003 0.00259 0.00000 0.05638 0.05454 2.43457 A14 1.70610 -0.00192 0.00000 -0.00535 -0.00455 1.70155 A15 2.00973 0.00013 0.00000 -0.00952 -0.01314 1.99659 A16 0.97513 0.00045 0.00000 0.03662 0.03601 1.01114 A17 1.69413 -0.00101 0.00000 -0.00401 -0.00981 1.68432 A18 2.38689 0.00252 0.00000 0.05403 0.04789 2.43479 A19 2.11040 -0.00178 0.00000 -0.03546 -0.04123 2.06917 A20 2.05358 0.00224 0.00000 0.02337 0.02152 2.07511 A21 2.02995 -0.00136 0.00000 -0.03123 -0.02362 2.00633 A22 2.14438 -0.00087 0.00000 -0.03852 -0.03499 2.10939 A23 2.04693 0.00035 0.00000 0.01377 0.01226 2.05919 A24 2.04693 0.00035 0.00000 0.01374 0.01226 2.05919 A25 0.97513 0.00045 0.00000 0.03975 0.03601 1.01114 A26 1.69413 -0.00101 0.00000 -0.00453 -0.00981 1.68432 A27 2.38689 0.00252 0.00000 0.05311 0.04789 2.43479 A28 2.11040 -0.00178 0.00000 -0.03560 -0.04123 2.06917 A29 2.05358 0.00224 0.00000 0.02403 0.02152 2.07511 A30 2.02995 -0.00136 0.00000 -0.03198 -0.02362 2.00633 D1 0.84758 -0.00210 0.00000 -0.07670 -0.08156 0.76602 D2 -1.96530 -0.00167 0.00000 -0.04414 -0.04575 -2.01105 D3 3.10420 0.00001 0.00000 -0.01557 -0.01872 3.08548 D4 0.29132 0.00043 0.00000 0.01699 0.01709 0.30841 D5 -0.48274 -0.00255 0.00000 -0.15054 -0.15252 -0.63526 D6 2.98757 -0.00213 0.00000 -0.11798 -0.11671 2.87085 D7 -3.13294 0.00037 0.00000 -0.00695 -0.00724 -3.14018 D8 1.00732 0.00198 0.00000 0.04548 0.04558 1.05290 D9 -1.46406 0.00288 0.00000 0.03997 0.03962 -1.42443 D10 1.47890 -0.00217 0.00000 -0.04365 -0.04377 1.43513 D11 -0.66403 -0.00056 0.00000 0.00878 0.00905 -0.65497 D12 -3.13540 0.00034 0.00000 0.00327 0.00310 -3.13231 D13 -0.96187 -0.00276 0.00000 -0.09285 -0.09323 -1.05510 D14 -3.10480 -0.00115 0.00000 -0.04042 -0.04041 3.13798 D15 0.70701 -0.00025 0.00000 -0.04593 -0.04637 0.66064 D16 -0.84758 0.00210 0.00000 0.07913 0.08156 -0.76602 D17 -3.10420 -0.00001 0.00000 0.01709 0.01872 -3.08548 D18 0.48274 0.00255 0.00000 0.15100 0.15252 0.63526 D19 1.96530 0.00167 0.00000 0.04657 0.04575 2.01105 D20 -0.29132 -0.00043 0.00000 -0.01548 -0.01709 -0.30841 D21 -2.98757 0.00213 0.00000 0.11843 0.11671 -2.87085 D22 3.13294 -0.00037 0.00000 0.00688 0.00724 3.14018 D23 -1.00732 -0.00198 0.00000 -0.04484 -0.04558 -1.05290 D24 1.46406 -0.00288 0.00000 -0.03534 -0.03962 1.42443 D25 -1.47890 0.00217 0.00000 0.03914 0.04377 -1.43513 D26 0.66403 0.00056 0.00000 -0.01257 -0.00905 0.65497 D27 3.13540 -0.00034 0.00000 -0.00307 -0.00310 3.13231 D28 0.96187 0.00276 0.00000 0.09201 0.09323 1.05510 D29 3.10480 0.00115 0.00000 0.04030 0.04041 -3.13798 D30 -0.70701 0.00025 0.00000 0.04980 0.04637 -0.66064 D31 0.85624 -0.00218 0.00000 -0.09106 -0.08771 0.76853 D32 -1.95871 -0.00168 0.00000 -0.05537 -0.05585 -2.01456 D33 -0.47971 -0.00257 0.00000 -0.14358 -0.13268 -0.61239 D34 2.98852 -0.00207 0.00000 -0.10789 -0.10082 2.88770 D35 3.11937 -0.00006 0.00000 -0.03154 -0.03340 3.08597 D36 0.30442 0.00044 0.00000 0.00415 -0.00154 0.30287 D37 -0.85624 0.00218 0.00000 0.08853 0.08771 -0.76853 D38 0.47971 0.00257 0.00000 0.14287 0.13268 0.61239 D39 -3.11937 0.00006 0.00000 0.03005 0.03340 -3.08597 D40 1.95871 0.00168 0.00000 0.05285 0.05585 2.01456 D41 -2.98852 0.00207 0.00000 0.10719 0.10082 -2.88770 D42 -0.30442 -0.00044 0.00000 -0.00563 0.00154 -0.30287 Item Value Threshold Converged? Maximum Force 0.004794 0.000450 NO RMS Force 0.001747 0.000300 NO Maximum Displacement 0.142302 0.001800 NO RMS Displacement 0.042760 0.001200 NO Predicted change in Energy=-4.816328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513167 0.111887 0.428454 2 6 0 1.130780 -0.465382 -0.768489 3 6 0 0.164749 0.124145 -1.563077 4 6 0 -0.167268 -0.123518 1.570504 5 6 0 -1.135151 0.469395 0.771473 6 6 0 -1.520994 -0.111212 -0.428867 7 1 0 2.229068 -0.404101 1.042208 8 1 0 1.327230 -1.515199 -0.907962 9 1 0 -1.332896 1.518189 0.911817 10 1 0 -1.550288 -1.181690 -0.494718 11 1 0 -2.231802 0.398379 -1.044530 12 1 0 1.561342 1.182730 0.495584 13 1 0 -0.142204 -0.382544 -2.460015 14 1 0 0.126429 1.195774 -1.623694 15 1 0 -0.123123 -1.194663 1.613118 16 1 0 0.143312 0.376788 2.463368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382798 0.000000 3 C 2.405115 1.382798 0.000000 4 C 2.045374 2.696792 3.160839 0.000000 5 C 2.694264 2.894777 2.694264 1.388090 0.000000 6 C 3.160839 2.696792 2.045374 2.414582 1.388090 7 H 1.074919 2.118635 3.365704 2.469868 3.486296 8 H 2.113761 1.077108 2.113761 3.211400 3.580843 9 H 3.211137 3.581576 3.211137 2.118434 1.076462 10 H 3.451136 2.788579 2.405815 2.701409 2.121711 11 H 4.034420 3.482706 2.467296 3.372399 2.122629 12 H 1.074026 2.121211 2.703546 2.418642 2.802862 13 H 3.365704 2.118635 1.074919 4.038912 3.486296 14 H 2.703546 2.121211 1.074026 3.468384 2.802862 15 H 2.405815 2.788579 3.451136 1.072901 2.121711 16 H 2.467296 3.482706 4.034420 1.069566 2.122629 6 7 8 9 10 6 C 0.000000 7 H 4.038912 0.000000 8 H 3.211400 2.418887 0.000000 9 H 2.118434 4.049665 4.425981 0.000000 10 H 1.072901 4.153350 2.926108 3.052039 0.000000 11 H 1.069566 4.989770 4.043159 2.426788 1.806480 12 H 3.468384 1.806290 3.050175 2.943195 4.031553 13 H 2.469868 4.229534 2.418887 4.049665 2.546317 14 H 2.418642 3.753361 3.050175 2.943195 3.120625 15 H 2.701409 2.546317 2.926108 3.052039 2.545573 16 H 3.372399 2.641942 4.043159 2.426788 3.747986 11 12 13 14 15 11 H 0.000000 12 H 4.168344 0.000000 13 H 2.641942 3.753361 0.000000 14 H 2.555880 2.559391 1.806290 0.000000 15 H 3.747986 3.120625 4.153350 4.031553 0.000000 16 H 4.236387 2.555880 4.989770 4.168344 1.806480 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 0.000115 -1.021674 -1.202557 2 6 0 0.620433 -1.306614 0.000000 3 6 0 0.000115 -1.021674 1.202557 4 6 0 0.000115 1.023694 -1.207291 5 6 0 -0.623433 1.307297 0.000000 6 6 0 0.000115 1.023694 1.207291 7 1 0 0.536683 -1.209875 -2.114767 8 1 0 1.691007 -1.425065 0.000000 9 1 0 -1.693172 1.427415 0.000000 10 1 0 1.065282 1.134348 1.272786 11 1 0 -0.529498 1.207377 2.118194 12 1 0 -1.063758 -1.147195 -1.279696 13 1 0 0.536683 -1.209875 2.114767 14 1 0 -1.063758 -1.147195 1.279696 15 1 0 1.065282 1.134348 -1.272786 16 1 0 -0.529498 1.207377 -2.118194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6057527 3.9730642 2.4521095 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 231.3914611553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.618942291 A.U. after 12 cycles Convg = 0.3546D-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 0.001465944 0.001389361 0.003900349 2 6 -0.001130403 -0.006205674 0.000727173 3 6 -0.003069054 0.001430587 -0.002797565 4 6 -0.000588430 -0.000544958 -0.006535088 5 6 0.001762737 0.002118167 -0.001180470 6 6 0.005846034 -0.000603451 0.002968221 7 1 0.000922108 0.000954304 0.001052647 8 1 0.000060469 0.000577860 -0.000037385 9 1 -0.000209846 -0.000261014 0.000140475 10 1 -0.000912009 -0.000698673 -0.001258051 11 1 -0.003638485 0.000737860 -0.002820904 12 1 -0.000584235 0.000075559 0.001267052 13 1 -0.000629475 0.000968409 -0.001238947 14 1 -0.001392951 0.000082911 0.000072628 15 1 0.000825399 -0.000714467 0.001307994 16 1 0.001272196 0.000693219 0.004431871 ------------------------------------------------------------------- Cartesian Forces: Max 0.006535088 RMS 0.002207892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007144753 RMS 0.001594976 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 --- 0.00536 0.00847 0.01443 0.01847 0.02175 Eigenvalues --- 0.02189 0.02198 0.02269 0.02372 0.02786 Eigenvalues --- 0.03133 0.03735 0.03812 0.04066 0.06168 Eigenvalues --- 0.06372 0.08558 0.09062 0.09831 0.11065 Eigenvalues --- 0.11904 0.12505 0.12785 0.14984 0.15016 Eigenvalues --- 0.15445 0.18144 0.22778 0.36030 0.36030 Eigenvalues --- 0.36031 0.36060 0.36063 0.36063 0.36091 Eigenvalues --- 0.36128 0.36367 0.36387 0.41586 0.43498 Eigenvalues --- 0.45667 0.457161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D26 D11 D30 1 0.26619 0.26619 0.23148 0.23148 0.23091 D15 D25 D10 D24 D9 1 0.23091 0.22916 0.22916 0.22893 0.22893 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9732 Tangent TS vect // Eig F Eigenval 1 R1 0.03251 -0.00529 0.00000 0.01443 2 R2 -0.65897 0.63621 0.00013 0.00847 3 R3 0.00172 0.00000 0.00000 0.00536 4 R4 0.00143 0.00000 -0.00194 0.01847 5 R5 -0.03251 0.00529 -0.00002 0.02175 6 R6 0.00000 0.00000 0.00000 0.02189 7 R7 0.65897 -0.63621 0.00026 0.02198 8 R8 -0.00172 0.00000 -0.00016 0.02269 9 R9 -0.00143 0.00000 0.00000 0.02372 10 R10 -0.03264 0.00526 0.00125 0.02786 11 R11 -0.00143 0.00000 0.00021 0.03133 12 R12 -0.00172 0.00000 0.00000 0.03735 13 R13 0.03264 -0.00526 0.00000 0.03812 14 R14 0.00000 0.00000 -0.00366 0.04066 15 R15 0.00143 0.00000 -0.00154 0.06168 16 R16 0.00172 0.00000 0.00000 0.06372 17 A1 0.07445 -0.07603 0.00000 0.08558 18 A2 -0.00161 -0.02067 0.00021 0.09062 19 A3 -0.01501 0.00043 0.00071 0.09831 20 A4 -0.01724 0.02432 0.00000 0.11065 21 A5 0.00889 0.01554 0.00000 0.11904 22 A6 -0.01579 0.02006 -0.00100 0.12505 23 A7 0.00000 0.00000 0.00144 0.12785 24 A8 0.00879 0.00105 0.00000 0.14984 25 A9 -0.00879 -0.00105 0.00000 0.15016 26 A10 -0.07445 0.07603 -0.00036 0.15445 27 A11 0.00161 0.02067 0.00000 0.18144 28 A12 0.01501 -0.00043 0.00606 0.22778 29 A13 0.01724 -0.02432 0.00000 0.36030 30 A14 -0.00889 -0.01554 0.00000 0.36030 31 A15 0.01579 -0.02006 0.00070 0.36031 32 A16 -0.07425 0.07571 -0.00262 0.36060 33 A17 -0.00876 -0.01486 0.00000 0.36063 34 A18 0.01754 -0.02359 0.00000 0.36063 35 A19 0.01379 -0.00152 0.00484 0.36091 36 A20 0.00135 0.01924 0.00263 0.36128 37 A21 0.01592 -0.01984 0.00010 0.36367 38 A22 0.00000 0.00000 -0.00091 0.36387 39 A23 -0.00849 -0.00103 0.00913 0.41586 40 A24 0.00849 0.00103 0.00000 0.43498 41 A25 0.07425 -0.07571 0.00000 0.45667 42 A26 0.00876 0.01486 0.00635 0.45716 43 A27 -0.01754 0.02359 0.000001000.00000 44 A28 -0.01379 0.00152 0.000001000.00000 45 A29 -0.00135 -0.01924 0.000001000.00000 46 A30 -0.01592 0.01984 0.000001000.00000 47 D1 0.06152 -0.05704 0.000001000.00000 48 D2 0.06330 -0.05683 0.000001000.00000 49 D3 0.05367 -0.03330 0.000001000.00000 50 D4 0.05545 -0.03309 0.000001000.00000 51 D5 -0.01103 -0.02713 0.000001000.00000 52 D6 -0.00925 -0.02692 0.000001000.00000 53 D7 -0.00007 -0.00013 0.000001000.00000 54 D8 0.03909 -0.00937 0.000001000.00000 55 D9 0.08693 -0.12463 0.000001000.00000 56 D10 -0.08712 0.12782 0.000001000.00000 57 D11 -0.04795 0.11857 0.000001000.00000 58 D12 -0.00011 0.00331 0.000001000.00000 59 D13 -0.03876 0.00573 0.000001000.00000 60 D14 0.00041 -0.00351 0.000001000.00000 61 D15 0.04825 -0.11877 0.000001000.00000 62 D16 0.06152 -0.05704 0.000001000.00000 63 D17 0.05367 -0.03330 0.000001000.00000 64 D18 -0.01103 -0.02713 0.000001000.00000 65 D19 0.06330 -0.05683 0.000001000.00000 66 D20 0.05545 -0.03309 0.000001000.00000 67 D21 -0.00925 -0.02692 0.000001000.00000 68 D22 -0.00007 -0.00013 0.000001000.00000 69 D23 0.03909 -0.00937 0.000001000.00000 70 D24 0.08693 -0.12463 0.000001000.00000 71 D25 -0.08712 0.12782 0.000001000.00000 72 D26 -0.04795 0.11857 0.000001000.00000 73 D27 -0.00011 0.00331 0.000001000.00000 74 D28 -0.03876 0.00573 0.000001000.00000 75 D29 0.00041 -0.00351 0.000001000.00000 76 D30 0.04825 -0.11877 0.000001000.00000 77 D31 -0.06157 0.05687 0.000001000.00000 78 D32 -0.06326 0.05666 0.000001000.00000 79 D33 0.01067 0.02487 0.000001000.00000 80 D34 0.00898 0.02466 0.000001000.00000 81 D35 -0.05390 0.03518 0.000001000.00000 82 D36 -0.05559 0.03498 0.000001000.00000 83 D37 -0.06157 0.05687 0.000001000.00000 84 D38 0.01067 0.02487 0.000001000.00000 85 D39 -0.05390 0.03518 0.000001000.00000 86 D40 -0.06326 0.05666 0.000001000.00000 87 D41 0.00898 0.02466 0.000001000.00000 88 D42 -0.05559 0.03498 0.000001000.00000 RFO step: Lambda0=1.442896779D-02 Lambda=-1.19534117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02768860 RMS(Int)= 0.00024880 Iteration 2 RMS(Cart)= 0.00029240 RMS(Int)= 0.00009823 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009823 ClnCor: largest displacement from symmetrization is 3.36D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 0.00714 0.00000 0.01630 0.01613 2.62924 R2 5.97312 -0.00240 0.00000 -0.07982 -0.07967 5.89345 R3 2.03130 0.00076 0.00000 0.00205 0.00205 2.03336 R4 2.02961 0.00013 0.00000 0.00139 0.00139 2.03100 R5 2.61311 0.00714 0.00000 0.01630 0.01613 2.62924 R6 2.03544 -0.00055 0.00000 -0.00105 -0.00105 2.03439 R7 5.97312 -0.00240 0.00000 -0.07982 -0.07967 5.89345 R8 2.03130 0.00076 0.00000 0.00205 0.00205 2.03336 R9 2.02961 0.00013 0.00000 0.00139 0.00139 2.03100 R10 2.62311 0.00109 0.00000 0.00286 0.00269 2.62580 R11 2.02749 0.00080 0.00000 0.00301 0.00301 2.03049 R12 2.02119 0.00439 0.00000 0.01236 0.01236 2.03354 R13 2.62311 0.00109 0.00000 0.00286 0.00269 2.62580 R14 2.03422 -0.00020 0.00000 -0.00042 -0.00042 2.03380 R15 2.02749 0.00080 0.00000 0.00301 0.00301 2.03049 R16 2.02119 0.00439 0.00000 0.01236 0.01236 2.03354 A1 1.01256 -0.00274 0.00000 -0.01038 -0.01047 1.00209 A2 2.06919 0.00199 0.00000 0.00885 0.00899 2.07818 A3 2.07457 0.00012 0.00000 0.00720 0.00704 2.08161 A4 2.43457 0.00115 0.00000 0.01857 0.01860 2.45317 A5 1.70155 0.00030 0.00000 -0.00983 -0.00968 1.69187 A6 1.99659 -0.00121 0.00000 -0.00989 -0.00993 1.98665 A7 2.10901 0.00053 0.00000 -0.00507 -0.00534 2.10367 A8 2.05843 -0.00021 0.00000 0.00289 0.00301 2.06144 A9 2.05843 -0.00021 0.00000 0.00289 0.00301 2.06144 A10 1.01256 -0.00274 0.00000 -0.01038 -0.01047 1.00209 A11 2.06919 0.00199 0.00000 0.00885 0.00899 2.07818 A12 2.07457 0.00012 0.00000 0.00720 0.00704 2.08161 A13 2.43457 0.00115 0.00000 0.01857 0.01860 2.45317 A14 1.70155 0.00030 0.00000 -0.00983 -0.00968 1.69187 A15 1.99659 -0.00121 0.00000 -0.00989 -0.00993 1.98665 A16 1.01114 -0.00241 0.00000 -0.00708 -0.00714 1.00400 A17 1.68432 0.00097 0.00000 0.00285 0.00283 1.68715 A18 2.43479 0.00118 0.00000 0.02045 0.02043 2.45522 A19 2.06917 0.00063 0.00000 0.00450 0.00446 2.07363 A20 2.07511 0.00150 0.00000 0.00168 0.00187 2.07698 A21 2.00633 -0.00169 0.00000 -0.01354 -0.01368 1.99265 A22 2.10939 -0.00026 0.00000 -0.01184 -0.01214 2.09725 A23 2.05919 0.00011 0.00000 0.00522 0.00536 2.06454 A24 2.05919 0.00011 0.00000 0.00522 0.00536 2.06454 A25 1.01114 -0.00241 0.00000 -0.00708 -0.00714 1.00400 A26 1.68432 0.00097 0.00000 0.00285 0.00283 1.68715 A27 2.43479 0.00118 0.00000 0.02045 0.02043 2.45522 A28 2.06917 0.00063 0.00000 0.00450 0.00446 2.07363 A29 2.07511 0.00150 0.00000 0.00168 0.00187 2.07698 A30 2.00633 -0.00169 0.00000 -0.01354 -0.01368 1.99265 D1 0.76602 -0.00035 0.00000 -0.01640 -0.01653 0.74949 D2 -2.01105 -0.00065 0.00000 -0.01921 -0.01927 -2.03032 D3 3.08548 -0.00011 0.00000 0.00095 0.00086 3.08634 D4 0.30841 -0.00041 0.00000 -0.00187 -0.00188 0.30653 D5 -0.63526 0.00115 0.00000 0.00907 0.00908 -0.62618 D6 2.87085 0.00085 0.00000 0.00626 0.00634 2.87719 D7 -3.14018 0.00028 0.00000 0.00177 0.00174 -3.13844 D8 1.05290 -0.00039 0.00000 -0.00337 -0.00341 1.04949 D9 -1.42443 -0.00049 0.00000 -0.01271 -0.01284 -1.43728 D10 1.43513 0.00061 0.00000 0.00760 0.00768 1.44281 D11 -0.65497 -0.00006 0.00000 0.00246 0.00253 -0.65244 D12 -3.13231 -0.00016 0.00000 -0.00688 -0.00690 -3.13921 D13 -1.05510 0.00078 0.00000 0.01880 0.01885 -1.03625 D14 3.13798 0.00012 0.00000 0.01366 0.01371 -3.13150 D15 0.66064 0.00002 0.00000 0.00432 0.00427 0.66491 D16 -0.76602 0.00035 0.00000 0.01640 0.01653 -0.74949 D17 -3.08548 0.00011 0.00000 -0.00095 -0.00086 -3.08634 D18 0.63526 -0.00115 0.00000 -0.00907 -0.00908 0.62618 D19 2.01105 0.00065 0.00000 0.01921 0.01927 2.03032 D20 -0.30841 0.00041 0.00000 0.00187 0.00188 -0.30653 D21 -2.87085 -0.00085 0.00000 -0.00625 -0.00634 -2.87719 D22 3.14018 -0.00028 0.00000 -0.00177 -0.00174 3.13844 D23 -1.05290 0.00039 0.00000 0.00337 0.00341 -1.04949 D24 1.42443 0.00049 0.00000 0.01271 0.01284 1.43728 D25 -1.43513 -0.00061 0.00000 -0.00760 -0.00768 -1.44281 D26 0.65497 0.00006 0.00000 -0.00246 -0.00253 0.65244 D27 3.13231 0.00016 0.00000 0.00688 0.00690 3.13921 D28 1.05510 -0.00078 0.00000 -0.01880 -0.01885 1.03625 D29 -3.13798 -0.00012 0.00000 -0.01366 -0.01371 3.13150 D30 -0.66064 -0.00002 0.00000 -0.00432 -0.00427 -0.66491 D31 0.76853 -0.00060 0.00000 -0.01953 -0.01961 0.74891 D32 -2.01456 -0.00051 0.00000 -0.01637 -0.01639 -2.03096 D33 -0.61239 0.00018 0.00000 -0.01529 -0.01527 -0.62767 D34 2.88770 0.00027 0.00000 -0.01213 -0.01205 2.87564 D35 3.08597 -0.00012 0.00000 0.00306 0.00297 3.08893 D36 0.30287 -0.00003 0.00000 0.00622 0.00619 0.30906 D37 -0.76853 0.00060 0.00000 0.01953 0.01961 -0.74891 D38 0.61239 -0.00018 0.00000 0.01529 0.01527 0.62767 D39 -3.08597 0.00012 0.00000 -0.00306 -0.00297 -3.08893 D40 2.01456 0.00051 0.00000 0.01637 0.01639 2.03096 D41 -2.88770 -0.00027 0.00000 0.01213 0.01205 -2.87564 D42 -0.30287 0.00003 0.00000 -0.00622 -0.00619 -0.30906 Item Value Threshold Converged? Maximum Force 0.007145 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.082108 0.001800 NO RMS Displacement 0.027783 0.001200 NO Predicted change in Energy=-6.139319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490777 0.106043 0.450326 2 6 0 1.111086 -0.475607 -0.755217 3 6 0 0.136093 0.118358 -1.550460 4 6 0 -0.137936 -0.118473 1.547116 5 6 0 -1.111449 0.478465 0.755480 6 6 0 -1.488358 -0.106197 -0.447374 7 1 0 2.209554 -0.399514 1.071260 8 1 0 1.314671 -1.522839 -0.899505 9 1 0 -1.314381 1.525567 0.899326 10 1 0 -1.522552 -1.178087 -0.513818 11 1 0 -2.208279 0.396992 -1.069079 12 1 0 1.526776 1.177351 0.528523 13 1 0 -0.176399 -0.377824 -2.452646 14 1 0 0.082979 1.190476 -1.603876 15 1 0 -0.095068 -1.191064 1.594488 16 1 0 0.174833 0.375328 2.450630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391336 0.000000 3 C 2.416291 1.391336 0.000000 4 C 1.976376 2.643546 3.118679 0.000000 5 C 2.646394 2.851687 2.646394 1.389514 0.000000 6 C 3.118679 2.643546 1.976376 2.408689 1.389514 7 H 1.076006 2.132708 3.382432 2.411666 3.449583 8 H 2.122808 1.076550 2.122808 3.173053 3.553907 9 H 3.175778 3.553182 3.175778 2.122857 1.076241 10 H 3.414486 2.736384 2.346593 2.699517 2.127038 11 H 4.009521 3.446465 2.409449 3.375870 2.130420 12 H 1.074761 2.133789 2.716180 2.342639 2.738646 13 H 3.382432 2.132708 1.076006 4.008346 3.449583 14 H 2.716180 2.133789 1.074761 3.419196 2.738646 15 H 2.346593 2.736384 3.414486 1.074492 2.127038 16 H 2.409449 3.446465 4.009521 1.076105 2.130420 6 7 8 9 10 6 C 0.000000 7 H 4.008346 0.000000 8 H 3.173053 2.438564 0.000000 9 H 2.122857 4.019156 4.409137 0.000000 10 H 1.074492 4.128834 2.883997 3.057786 0.000000 11 H 1.076105 4.973200 4.015679 2.438719 1.805384 12 H 3.419196 1.802013 3.061908 2.886334 3.991612 13 H 2.411666 4.255721 2.438564 4.019156 2.492309 14 H 2.342639 3.769183 3.061908 2.886334 3.062033 15 H 2.699517 2.492309 2.883997 3.057786 2.546140 16 H 3.375870 2.577428 4.015679 2.438719 3.752621 11 12 13 14 15 11 H 0.000000 12 H 4.136656 0.000000 13 H 2.577428 3.769183 0.000000 14 H 2.483040 2.575238 1.802013 0.000000 15 H 3.752621 3.062033 4.128834 3.991612 0.000000 16 H 4.250652 2.483040 4.973200 4.136656 1.805384 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 0.000364 -0.988495 -1.208146 2 6 0 0.625442 -1.280860 0.000000 3 6 0 0.000364 -0.988495 1.208146 4 6 0 0.000364 0.987878 -1.204344 5 6 0 -0.627779 1.280694 0.000000 6 6 0 0.000364 0.987878 1.204344 7 1 0 0.526065 -1.177045 -2.127860 8 1 0 1.694250 -1.409740 0.000000 9 1 0 -1.696367 1.408806 0.000000 10 1 0 1.066691 1.100818 1.273070 11 1 0 -0.523037 1.177209 2.125326 12 1 0 -1.066018 -1.096314 -1.287619 13 1 0 0.526065 -1.177045 2.127860 14 1 0 -1.066018 -1.096314 1.287619 15 1 0 1.066691 1.100818 -1.273070 16 1 0 -0.523037 1.177209 -2.125326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942569 4.1558720 2.5147463 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 233.0712531071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.618630609 A.U. after 12 cycles Convg = 0.4275D-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 0.000029955 0.000987186 -0.001507525 2 6 0.003186940 0.000958247 -0.002151903 3 6 0.001416464 0.000974582 0.000540264 4 6 -0.001012367 -0.001078320 0.001186538 5 6 -0.002900307 0.000495009 0.001966776 6 6 -0.001483777 -0.001074035 0.000490294 7 1 0.001088549 0.000250860 -0.000985528 8 1 -0.000101910 0.000533282 0.000072283 9 1 0.000132655 -0.000311166 -0.000091733 10 1 -0.002318377 0.000266014 0.000781739 11 1 -0.001199016 -0.000849871 0.000801178 12 1 0.002117639 -0.000403237 -0.001850332 13 1 0.001320706 0.000248750 -0.000642646 14 1 0.002502071 -0.000406732 -0.001282549 15 1 -0.001585238 0.000259349 0.001864539 16 1 -0.001193987 -0.000849917 0.000808605 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186940 RMS 0.001296127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007629681 RMS 0.002160345 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 --- 0.00301 0.00543 0.00883 0.01407 0.02119 Eigenvalues --- 0.02158 0.02221 0.02233 0.02311 0.02906 Eigenvalues --- 0.03123 0.03663 0.03707 0.05561 0.06396 Eigenvalues --- 0.06885 0.08517 0.09023 0.10957 0.11133 Eigenvalues --- 0.11980 0.12548 0.13215 0.14971 0.14994 Eigenvalues --- 0.15684 0.18157 0.29421 0.36012 0.36030 Eigenvalues --- 0.36030 0.36039 0.36063 0.36063 0.36073 Eigenvalues --- 0.36122 0.36367 0.36391 0.43413 0.44058 Eigenvalues --- 0.45667 0.473451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D34 D41 D33 D38 D26 1 0.29024 -0.29024 0.24579 -0.24579 0.23650 D11 R2 R7 D23 D8 1 -0.23650 0.23360 0.23360 0.21558 -0.21558 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9711 Tangent TS vect // Eig F Eigenval 1 R1 0.03229 -0.00516 0.00000 0.01407 2 R2 -0.65954 0.63438 0.00000 0.00543 3 R3 0.00172 0.00000 -0.00019 0.00883 4 R4 0.00143 0.00000 -0.00070 0.00301 5 R5 -0.03229 0.00516 0.00000 0.02119 6 R6 0.00000 0.00000 -0.00004 0.02158 7 R7 0.65954 -0.63438 -0.00022 0.02221 8 R8 -0.00172 0.00000 -0.00010 0.02233 9 R9 -0.00143 0.00000 0.00000 0.02311 10 R10 -0.03236 0.00518 0.00037 0.02906 11 R11 -0.00143 0.00000 0.00069 0.03123 12 R12 -0.00172 0.00000 0.00000 0.03663 13 R13 0.03236 -0.00518 0.00000 0.03707 14 R14 0.00000 0.00000 0.00067 0.05561 15 R15 0.00143 0.00000 0.00000 0.06396 16 R16 0.00172 0.00000 -0.00327 0.06885 17 A1 0.07224 -0.07366 0.00000 0.08517 18 A2 -0.00176 -0.02051 -0.00017 0.09023 19 A3 -0.01388 0.00091 0.00452 0.10957 20 A4 -0.01635 0.02402 0.00000 0.11133 21 A5 0.00816 0.01520 0.00000 0.11980 22 A6 -0.01569 0.01982 -0.00054 0.12548 23 A7 0.00000 0.00000 0.00411 0.13215 24 A8 0.00896 0.00106 0.00000 0.14971 25 A9 -0.00896 -0.00106 0.00000 0.14994 26 A10 -0.07224 0.07366 0.00107 0.15684 27 A11 0.00176 0.02051 0.00000 0.18157 28 A12 0.01388 -0.00091 -0.01332 0.29421 29 A13 0.01635 -0.02402 -0.00001 0.36012 30 A14 -0.00816 -0.01520 0.00000 0.36030 31 A15 0.01569 -0.01982 0.00000 0.36030 32 A16 -0.07240 0.07375 0.00021 0.36039 33 A17 -0.00879 -0.01523 0.00000 0.36063 34 A18 0.01658 -0.02430 0.00000 0.36063 35 A19 0.01373 -0.00070 -0.00017 0.36073 36 A20 0.00216 0.02116 -0.00014 0.36122 37 A21 0.01580 -0.01985 -0.00003 0.36367 38 A22 0.00000 0.00000 -0.00068 0.36391 39 A23 -0.00889 -0.00110 0.00000 0.43413 40 A24 0.00889 0.00110 -0.00783 0.44058 41 A25 0.07240 -0.07375 0.00000 0.45667 42 A26 0.00879 0.01523 -0.01096 0.47345 43 A27 -0.01658 0.02430 0.000001000.00000 44 A28 -0.01373 0.00070 0.000001000.00000 45 A29 -0.00216 -0.02116 0.000001000.00000 46 A30 -0.01580 0.01985 0.000001000.00000 47 D1 0.06104 -0.05605 0.000001000.00000 48 D2 0.06285 -0.05583 0.000001000.00000 49 D3 0.05340 -0.03160 0.000001000.00000 50 D4 0.05521 -0.03138 0.000001000.00000 51 D5 -0.01117 -0.02489 0.000001000.00000 52 D6 -0.00936 -0.02468 0.000001000.00000 53 D7 0.00003 0.00047 0.000001000.00000 54 D8 0.03937 -0.00740 0.000001000.00000 55 D9 0.08754 -0.13077 0.000001000.00000 56 D10 -0.08747 0.12998 0.000001000.00000 57 D11 -0.04813 0.12211 0.000001000.00000 58 D12 0.00004 -0.00126 0.000001000.00000 59 D13 -0.03918 0.00867 0.000001000.00000 60 D14 0.00016 0.00079 0.000001000.00000 61 D15 0.04833 -0.12258 0.000001000.00000 62 D16 0.06104 -0.05605 0.000001000.00000 63 D17 0.05340 -0.03160 0.000001000.00000 64 D18 -0.01117 -0.02489 0.000001000.00000 65 D19 0.06285 -0.05583 0.000001000.00000 66 D20 0.05521 -0.03138 0.000001000.00000 67 D21 -0.00936 -0.02468 0.000001000.00000 68 D22 0.00003 0.00047 0.000001000.00000 69 D23 0.03937 -0.00740 0.000001000.00000 70 D24 0.08754 -0.13077 0.000001000.00000 71 D25 -0.08747 0.12998 0.000001000.00000 72 D26 -0.04813 0.12211 0.000001000.00000 73 D27 0.00004 -0.00126 0.000001000.00000 74 D28 -0.03918 0.00867 0.000001000.00000 75 D29 0.00016 0.00079 0.000001000.00000 76 D30 0.04833 -0.12258 0.000001000.00000 77 D31 -0.06134 0.05675 0.000001000.00000 78 D32 -0.06315 0.05653 0.000001000.00000 79 D33 0.01075 0.02651 0.000001000.00000 80 D34 0.00894 0.02629 0.000001000.00000 81 D35 -0.05352 0.03178 0.000001000.00000 82 D36 -0.05533 0.03156 0.000001000.00000 83 D37 -0.06134 0.05675 0.000001000.00000 84 D38 0.01075 0.02651 0.000001000.00000 85 D39 -0.05352 0.03178 0.000001000.00000 86 D40 -0.06315 0.05653 0.000001000.00000 87 D41 0.00894 0.02629 0.000001000.00000 88 D42 -0.05533 0.03156 0.000001000.00000 RFO step: Lambda0=1.406801439D-02 Lambda=-1.60363756D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02835717 RMS(Int)= 0.00050251 Iteration 2 RMS(Cart)= 0.00043414 RMS(Int)= 0.00026747 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00026747 ClnCor: largest displacement from symmetrization is 4.16D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62924 -0.00489 0.00000 -0.00601 -0.00607 2.62317 R2 5.89345 0.00763 0.00000 0.00862 0.00867 5.90212 R3 2.03336 0.00004 0.00000 0.00085 0.00085 2.03421 R4 2.03100 -0.00047 0.00000 -0.00080 -0.00080 2.03020 R5 2.62924 -0.00489 0.00000 -0.00601 -0.00607 2.62317 R6 2.03439 -0.00055 0.00000 -0.00174 -0.00174 2.03264 R7 5.89345 0.00763 0.00000 0.00862 0.00867 5.90212 R8 2.03336 0.00004 0.00000 0.00085 0.00085 2.03421 R9 2.03100 -0.00047 0.00000 -0.00080 -0.00080 2.03020 R10 2.62580 -0.00209 0.00000 -0.00364 -0.00370 2.62210 R11 2.03049 -0.00024 0.00000 -0.00006 -0.00006 2.03044 R12 2.03354 -0.00006 0.00000 0.00212 0.00212 2.03566 R13 2.62580 -0.00209 0.00000 -0.00364 -0.00370 2.62210 R14 2.03380 -0.00034 0.00000 -0.00104 -0.00104 2.03276 R15 2.03049 -0.00024 0.00000 -0.00006 -0.00006 2.03044 R16 2.03354 -0.00006 0.00000 0.00212 0.00212 2.03566 A1 1.00209 0.00458 0.00000 0.01356 0.01362 1.01571 A2 2.07818 -0.00262 0.00000 -0.00362 -0.00387 2.07431 A3 2.08161 -0.00026 0.00000 -0.00709 -0.00727 2.07435 A4 2.45317 -0.00090 0.00000 0.01253 0.01252 2.46569 A5 1.69187 0.00006 0.00000 0.00259 0.00264 1.69451 A6 1.98665 0.00064 0.00000 -0.00742 -0.00760 1.97905 A7 2.10367 -0.00300 0.00000 -0.01482 -0.01482 2.08885 A8 2.06144 0.00159 0.00000 0.01005 0.01001 2.07145 A9 2.06144 0.00159 0.00000 0.01005 0.01001 2.07145 A10 1.00209 0.00458 0.00000 0.01356 0.01362 1.01571 A11 2.07818 -0.00262 0.00000 -0.00362 -0.00387 2.07431 A12 2.08161 -0.00026 0.00000 -0.00709 -0.00727 2.07435 A13 2.45317 -0.00090 0.00000 0.01253 0.01252 2.46569 A14 1.69187 0.00006 0.00000 0.00259 0.00264 1.69451 A15 1.98665 0.00064 0.00000 -0.00742 -0.00760 1.97905 A16 1.00400 0.00415 0.00000 0.01181 0.01196 1.01596 A17 1.68715 0.00060 0.00000 0.02107 0.02112 1.70827 A18 2.45522 -0.00087 0.00000 0.01557 0.01546 2.47068 A19 2.07363 0.00010 0.00000 -0.01713 -0.01793 2.05570 A20 2.07698 -0.00218 0.00000 -0.00945 -0.00982 2.06716 A21 1.99265 -0.00003 0.00000 -0.01098 -0.01220 1.98046 A22 2.09725 -0.00226 0.00000 -0.01788 -0.01815 2.07910 A23 2.06454 0.00129 0.00000 0.01154 0.01162 2.07616 A24 2.06454 0.00129 0.00000 0.01154 0.01162 2.07616 A25 1.00400 0.00415 0.00000 0.01181 0.01196 1.01596 A26 1.68715 0.00060 0.00000 0.02107 0.02112 1.70827 A27 2.45522 -0.00087 0.00000 0.01557 0.01546 2.47068 A28 2.07363 0.00010 0.00000 -0.01713 -0.01793 2.05570 A29 2.07698 -0.00218 0.00000 -0.00945 -0.00982 2.06716 A30 1.99265 -0.00003 0.00000 -0.01098 -0.01220 1.98046 D1 0.74949 0.00196 0.00000 0.00315 0.00314 0.75263 D2 -2.03032 0.00106 0.00000 -0.01530 -0.01533 -2.04565 D3 3.08634 0.00252 0.00000 0.02155 0.02153 3.10787 D4 0.30653 0.00162 0.00000 0.00309 0.00306 0.30959 D5 -0.62618 -0.00152 0.00000 -0.01528 -0.01520 -0.64138 D6 2.87719 -0.00242 0.00000 -0.03373 -0.03368 2.84352 D7 -3.13844 -0.00010 0.00000 0.00487 0.00491 -3.13354 D8 1.04949 0.00115 0.00000 0.04239 0.04248 1.09197 D9 -1.43728 0.00147 0.00000 -0.00468 -0.00479 -1.44207 D10 1.44281 -0.00146 0.00000 0.00142 0.00143 1.44423 D11 -0.65244 -0.00021 0.00000 0.03893 0.03900 -0.61344 D12 -3.13921 0.00011 0.00000 -0.00813 -0.00827 3.13570 D13 -1.03625 -0.00153 0.00000 -0.00863 -0.00860 -1.04485 D14 -3.13150 -0.00028 0.00000 0.02889 0.02898 -3.10252 D15 0.66491 0.00004 0.00000 -0.01817 -0.01829 0.64662 D16 -0.74949 -0.00196 0.00000 -0.00315 -0.00314 -0.75263 D17 -3.08634 -0.00252 0.00000 -0.02155 -0.02153 -3.10787 D18 0.62618 0.00152 0.00000 0.01528 0.01520 0.64138 D19 2.03032 -0.00106 0.00000 0.01530 0.01533 2.04565 D20 -0.30653 -0.00162 0.00000 -0.00309 -0.00306 -0.30959 D21 -2.87719 0.00242 0.00000 0.03373 0.03368 -2.84352 D22 3.13844 0.00010 0.00000 -0.00487 -0.00491 3.13354 D23 -1.04949 -0.00115 0.00000 -0.04239 -0.04248 -1.09197 D24 1.43728 -0.00147 0.00000 0.00468 0.00479 1.44207 D25 -1.44281 0.00146 0.00000 -0.00142 -0.00143 -1.44423 D26 0.65244 0.00021 0.00000 -0.03893 -0.03900 0.61344 D27 3.13921 -0.00011 0.00000 0.00813 0.00827 -3.13570 D28 1.03625 0.00153 0.00000 0.00863 0.00860 1.04485 D29 3.13150 0.00028 0.00000 -0.02889 -0.02898 3.10252 D30 -0.66491 -0.00004 0.00000 0.01817 0.01829 -0.64662 D31 0.74891 0.00243 0.00000 0.00787 0.00771 0.75663 D32 -2.03096 0.00117 0.00000 -0.01054 -0.01063 -2.04159 D33 -0.62767 -0.00116 0.00000 -0.04205 -0.04169 -0.66936 D34 2.87564 -0.00242 0.00000 -0.06046 -0.06004 2.81561 D35 3.08893 0.00280 0.00000 0.03162 0.03125 3.12018 D36 0.30906 0.00154 0.00000 0.01321 0.01290 0.32196 D37 -0.74891 -0.00243 0.00000 -0.00787 -0.00771 -0.75663 D38 0.62767 0.00116 0.00000 0.04205 0.04169 0.66936 D39 -3.08893 -0.00280 0.00000 -0.03162 -0.03125 -3.12018 D40 2.03096 -0.00117 0.00000 0.01054 0.01063 2.04159 D41 -2.87564 0.00242 0.00000 0.06046 0.06004 -2.81561 D42 -0.30906 -0.00154 0.00000 -0.01321 -0.01290 -0.32196 Item Value Threshold Converged? Maximum Force 0.007630 0.000450 NO RMS Force 0.002160 0.000300 NO Maximum Displacement 0.117880 0.001800 NO RMS Displacement 0.028432 0.001200 NO Predicted change in Energy=-8.173730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500731 0.107447 0.434023 2 6 0 1.128970 -0.480238 -0.767354 3 6 0 0.154934 0.119681 -1.553637 4 6 0 -0.149670 -0.121830 1.545346 5 6 0 -1.119162 0.486287 0.760751 6 6 0 -1.491091 -0.109635 -0.435851 7 1 0 2.234617 -0.385480 1.048185 8 1 0 1.348297 -1.521809 -0.922267 9 1 0 -1.330898 1.530241 0.910538 10 1 0 -1.559574 -1.181606 -0.461462 11 1 0 -2.230207 0.382213 -1.045940 12 1 0 1.543483 1.179169 0.495525 13 1 0 -0.145587 -0.363843 -2.467230 14 1 0 0.119831 1.192111 -1.607121 15 1 0 -0.157448 -1.194352 1.609392 16 1 0 0.145121 0.360620 2.462274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388124 0.000000 3 C 2.400440 1.388124 0.000000 4 C 2.002855 2.666826 3.123268 0.000000 5 C 2.667229 2.885026 2.667229 1.387555 0.000000 6 C 3.123268 2.666826 2.002855 2.392635 1.387555 7 H 1.076457 2.127820 3.368939 2.449797 3.477130 8 H 2.125378 1.075627 2.125378 3.208264 3.599077 9 H 3.204611 3.592811 3.204611 2.127820 1.075690 10 H 3.439334 2.795309 2.413655 2.671747 2.114151 11 H 4.023144 3.479296 2.452668 3.361169 2.123531 12 H 1.074337 2.126104 2.692517 2.379388 2.764075 13 H 3.368939 2.127820 1.076457 4.019870 3.477130 14 H 2.692517 2.126104 1.074337 3.425947 2.764075 15 H 2.413655 2.795309 3.439334 1.074461 2.114151 16 H 2.452668 3.479296 4.023144 1.077226 2.123531 6 7 8 9 10 6 C 0.000000 7 H 4.019870 0.000000 8 H 3.208264 2.441206 0.000000 9 H 2.127820 4.049917 4.455588 0.000000 10 H 1.074461 4.160377 2.963746 3.047751 0.000000 11 H 1.077226 4.990929 4.055403 2.440191 1.799137 12 H 3.425947 1.797562 3.056716 2.925329 4.014728 13 H 2.449797 4.245466 2.441206 4.049917 2.586735 14 H 2.379388 3.743229 3.056716 2.925329 3.125295 15 H 2.671747 2.586735 2.963746 3.047751 2.500911 16 H 3.361169 2.631028 4.055403 2.440191 3.719231 11 12 13 14 15 11 H 0.000000 12 H 4.153552 0.000000 13 H 2.631028 3.743229 0.000000 14 H 2.548243 2.539305 1.797562 0.000000 15 H 3.719231 3.125295 4.160377 4.014728 0.000000 16 H 4.236770 2.548243 4.990929 4.153552 1.799137 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 0.001407 -1.002734 -1.200220 2 6 0 0.633182 -1.298066 0.000000 3 6 0 0.001407 -1.002734 1.200220 4 6 0 0.001407 1.000117 -1.196317 5 6 0 -0.638209 1.291710 0.000000 6 6 0 0.001407 1.000117 1.196317 7 1 0 0.516580 -1.208470 -2.122733 8 1 0 1.698654 -1.445520 0.000000 9 1 0 -1.704999 1.429791 0.000000 10 1 0 1.061769 1.164946 1.250456 11 1 0 -0.513454 1.212547 2.118385 12 1 0 -1.063529 -1.126387 -1.269653 13 1 0 0.516580 -1.208470 2.122733 14 1 0 -1.063529 -1.126387 1.269653 15 1 0 1.061769 1.164946 -1.250456 16 1 0 -0.513454 1.212547 -2.118385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6375797 4.0461661 2.4916637 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 232.3376849135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.618746182 A.U. after 11 cycles Convg = 0.6653D-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 0.002863209 -0.000926590 0.003118117 2 6 0.000433864 0.000616153 -0.000289967 3 6 -0.001837129 -0.000883861 -0.003823995 4 6 -0.001902717 0.001152065 0.007148899 5 6 0.000229608 0.000594277 -0.000151805 6 6 -0.007337564 0.001201471 -0.000878038 7 1 -0.000256924 -0.000158733 0.000224215 8 1 -0.000943613 -0.000020620 0.000638771 9 1 0.001428489 0.000181165 -0.000966081 10 1 0.002558848 -0.000391298 -0.002851918 11 1 0.000970151 -0.000411790 -0.000945477 12 1 -0.000568887 0.000012333 -0.000050244 13 1 -0.000304494 -0.000158300 0.000153956 14 1 -0.000164537 0.000008658 0.000546957 15 1 0.003595930 -0.000400726 -0.001320211 16 1 0.001235765 -0.000414205 -0.000553180 ------------------------------------------------------------------- Cartesian Forces: Max 0.007337564 RMS 0.001987812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003692187 RMS 0.001281961 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00706 0.00895 0.01407 0.02064 Eigenvalues --- 0.02156 0.02215 0.02321 0.02332 0.02894 Eigenvalues --- 0.03303 0.03729 0.03811 0.05961 0.06430 Eigenvalues --- 0.07653 0.08448 0.08996 0.11021 0.11024 Eigenvalues --- 0.11857 0.12432 0.13177 0.15023 0.15047 Eigenvalues --- 0.15760 0.18105 0.30477 0.36008 0.36030 Eigenvalues --- 0.36030 0.36054 0.36063 0.36063 0.36073 Eigenvalues --- 0.36124 0.36368 0.36392 0.43379 0.45125 Eigenvalues --- 0.45667 0.476281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D30 D15 D24 1 0.27443 0.27443 0.23447 0.23447 0.23212 D9 D11 D26 D10 D25 1 0.23212 0.23175 0.23175 0.22985 0.22985 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9584 Tangent TS vect // Eig F Eigenval 1 R1 0.03191 -0.00503 0.00000 0.01407 2 R2 -0.65830 0.62171 -0.00194 0.00706 3 R3 0.00172 0.00000 0.00065 0.00895 4 R4 0.00143 0.00000 0.00000 0.00537 5 R5 -0.03191 0.00503 0.00000 0.02064 6 R6 0.00000 0.00000 0.00026 0.02156 7 R7 0.65830 -0.62171 -0.00009 0.02215 8 R8 -0.00172 0.00000 0.00000 0.02321 9 R9 -0.00143 0.00000 0.00127 0.02332 10 R10 -0.03229 0.00502 0.00036 0.02894 11 R11 -0.00143 0.00000 -0.00125 0.03303 12 R12 -0.00172 0.00000 0.00000 0.03729 13 R13 0.03229 -0.00502 0.00000 0.03811 14 R14 0.00000 0.00000 0.00211 0.05961 15 R15 0.00143 0.00000 0.00000 0.06430 16 R16 0.00172 0.00000 -0.00391 0.07653 17 A1 0.07305 -0.07227 0.00000 0.08448 18 A2 -0.00307 -0.02249 0.00001 0.08996 19 A3 -0.01516 -0.00015 0.00000 0.11021 20 A4 -0.01717 0.02431 0.00350 0.11024 21 A5 0.00934 0.01585 0.00000 0.11857 22 A6 -0.01570 0.02003 -0.00008 0.12432 23 A7 0.00000 0.00000 -0.00079 0.13177 24 A8 0.00819 0.00101 0.00000 0.15023 25 A9 -0.00819 -0.00101 0.00000 0.15047 26 A10 -0.07305 0.07227 0.00113 0.15760 27 A11 0.00307 0.02249 0.00000 0.18105 28 A12 0.01516 0.00015 0.00562 0.30477 29 A13 0.01717 -0.02431 0.00004 0.36008 30 A14 -0.00934 -0.01585 0.00000 0.36030 31 A15 0.01570 -0.02003 0.00000 0.36030 32 A16 -0.07356 0.07439 -0.00053 0.36054 33 A17 -0.01133 -0.01704 0.00000 0.36063 34 A18 0.01715 -0.02680 0.00000 0.36063 35 A19 0.01628 0.00280 -0.00009 0.36073 36 A20 0.00448 0.02785 0.00017 0.36124 37 A21 0.01585 -0.02045 -0.00003 0.36368 38 A22 0.00000 0.00000 -0.00048 0.36392 39 A23 -0.00810 -0.00114 0.00000 0.43379 40 A24 0.00810 0.00114 0.00692 0.45125 41 A25 0.07356 -0.07439 0.00000 0.45667 42 A26 0.01133 0.01704 0.00481 0.47628 43 A27 -0.01715 0.02680 0.000001000.00000 44 A28 -0.01628 -0.00280 0.000001000.00000 45 A29 -0.00448 -0.02785 0.000001000.00000 46 A30 -0.01585 0.02045 0.000001000.00000 47 D1 0.06190 -0.05419 0.000001000.00000 48 D2 0.06350 -0.05399 0.000001000.00000 49 D3 0.05415 -0.02950 0.000001000.00000 50 D4 0.05575 -0.02930 0.000001000.00000 51 D5 -0.01076 -0.02732 0.000001000.00000 52 D6 -0.00916 -0.02712 0.000001000.00000 53 D7 0.00029 0.00321 0.000001000.00000 54 D8 0.03938 0.00447 0.000001000.00000 55 D9 0.08870 -0.14493 0.000001000.00000 56 D10 -0.08825 0.13658 0.000001000.00000 57 D11 -0.04916 0.13784 0.000001000.00000 58 D12 0.00016 -0.01156 0.000001000.00000 59 D13 -0.03919 0.00802 0.000001000.00000 60 D14 -0.00010 0.00929 0.000001000.00000 61 D15 0.04923 -0.14011 0.000001000.00000 62 D16 0.06190 -0.05419 0.000001000.00000 63 D17 0.05415 -0.02950 0.000001000.00000 64 D18 -0.01076 -0.02732 0.000001000.00000 65 D19 0.06350 -0.05399 0.000001000.00000 66 D20 0.05575 -0.02930 0.000001000.00000 67 D21 -0.00916 -0.02712 0.000001000.00000 68 D22 0.00029 0.00321 0.000001000.00000 69 D23 0.03938 0.00447 0.000001000.00000 70 D24 0.08870 -0.14493 0.000001000.00000 71 D25 -0.08825 0.13658 0.000001000.00000 72 D26 -0.04916 0.13784 0.000001000.00000 73 D27 0.00016 -0.01156 0.000001000.00000 74 D28 -0.03919 0.00802 0.000001000.00000 75 D29 -0.00010 0.00929 0.000001000.00000 76 D30 0.04923 -0.14011 0.000001000.00000 77 D31 -0.06239 0.05842 0.000001000.00000 78 D32 -0.06400 0.05819 0.000001000.00000 79 D33 0.00995 0.03673 0.000001000.00000 80 D34 0.00834 0.03651 0.000001000.00000 81 D35 -0.05406 0.02799 0.000001000.00000 82 D36 -0.05566 0.02776 0.000001000.00000 83 D37 -0.06239 0.05842 0.000001000.00000 84 D38 0.00995 0.03673 0.000001000.00000 85 D39 -0.05406 0.02799 0.000001000.00000 86 D40 -0.06400 0.05819 0.000001000.00000 87 D41 0.00834 0.03651 0.000001000.00000 88 D42 -0.05566 0.02776 0.000001000.00000 RFO step: Lambda0=1.407405039D-02 Lambda=-1.26419981D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01865735 RMS(Int)= 0.00067159 Iteration 2 RMS(Cart)= 0.00050347 RMS(Int)= 0.00043230 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00043230 ClnCor: largest displacement from symmetrization is 1.78D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62317 0.00174 0.00000 -0.00008 -0.00017 2.62300 R2 5.90212 0.00089 0.00000 0.05607 0.05615 5.95827 R3 2.03421 0.00003 0.00000 -0.00112 -0.00112 2.03309 R4 2.03020 -0.00001 0.00000 -0.00049 -0.00049 2.02971 R5 2.62317 0.00174 0.00000 -0.00008 -0.00017 2.62300 R6 2.03264 -0.00026 0.00000 0.00162 0.00162 2.03426 R7 5.90212 0.00089 0.00000 0.05607 0.05615 5.95827 R8 2.03421 0.00003 0.00000 -0.00112 -0.00112 2.03309 R9 2.03020 -0.00001 0.00000 -0.00049 -0.00049 2.02971 R10 2.62210 0.00369 0.00000 -0.00248 -0.00257 2.61953 R11 2.03044 0.00030 0.00000 -0.00133 -0.00133 2.02911 R12 2.03566 -0.00032 0.00000 -0.00266 -0.00266 2.03300 R13 2.62210 0.00369 0.00000 -0.00248 -0.00257 2.61953 R14 2.03276 -0.00024 0.00000 0.00121 0.00121 2.03396 R15 2.03044 0.00030 0.00000 -0.00133 -0.00133 2.02911 R16 2.03566 -0.00032 0.00000 -0.00266 -0.00266 2.03300 A1 1.01571 -0.00220 0.00000 -0.01134 -0.01122 1.00449 A2 2.07431 0.00104 0.00000 0.00691 0.00660 2.08090 A3 2.07435 0.00009 0.00000 0.00254 0.00245 2.07679 A4 2.46569 0.00066 0.00000 -0.03031 -0.03026 2.43543 A5 1.69451 -0.00005 0.00000 0.00591 0.00583 1.70034 A6 1.97905 -0.00022 0.00000 0.01187 0.01159 1.99065 A7 2.08885 0.00253 0.00000 0.01266 0.01261 2.10145 A8 2.07145 -0.00141 0.00000 -0.00772 -0.00770 2.06375 A9 2.07145 -0.00141 0.00000 -0.00772 -0.00770 2.06375 A10 1.01571 -0.00220 0.00000 -0.01133 -0.01122 1.00449 A11 2.07431 0.00104 0.00000 0.00691 0.00660 2.08090 A12 2.07435 0.00009 0.00000 0.00254 0.00245 2.07679 A13 2.46569 0.00066 0.00000 -0.03031 -0.03026 2.43543 A14 1.69451 -0.00005 0.00000 0.00591 0.00583 1.70034 A15 1.97905 -0.00022 0.00000 0.01187 0.01159 1.99065 A16 1.01596 -0.00235 0.00000 -0.00862 -0.00822 1.00774 A17 1.70827 -0.00058 0.00000 -0.01914 -0.01956 1.68871 A18 2.47068 0.00052 0.00000 -0.03290 -0.03314 2.43754 A19 2.05570 0.00081 0.00000 0.01998 0.01904 2.07474 A20 2.06716 0.00156 0.00000 0.01390 0.01347 2.08063 A21 1.98046 -0.00038 0.00000 0.01835 0.01618 1.99664 A22 2.07910 0.00295 0.00000 0.02086 0.02061 2.09971 A23 2.07616 -0.00158 0.00000 -0.01201 -0.01191 2.06425 A24 2.07616 -0.00158 0.00000 -0.01201 -0.01191 2.06425 A25 1.01596 -0.00235 0.00000 -0.00862 -0.00822 1.00774 A26 1.70827 -0.00058 0.00000 -0.01914 -0.01956 1.68871 A27 2.47068 0.00052 0.00000 -0.03290 -0.03314 2.43754 A28 2.05570 0.00081 0.00000 0.01998 0.01904 2.07474 A29 2.06716 0.00156 0.00000 0.01390 0.01347 2.08063 A30 1.98046 -0.00038 0.00000 0.01835 0.01618 1.99664 D1 0.75263 -0.00152 0.00000 0.02851 0.02859 0.78123 D2 -2.04565 -0.00030 0.00000 0.03901 0.03907 -2.00659 D3 3.10787 -0.00143 0.00000 -0.01154 -0.01160 3.09628 D4 0.30959 -0.00021 0.00000 -0.00103 -0.00113 0.30846 D5 -0.64138 0.00009 0.00000 0.02995 0.03003 -0.61135 D6 2.84352 0.00131 0.00000 0.04046 0.04050 2.88402 D7 -3.13354 -0.00015 0.00000 -0.01058 -0.01049 3.13916 D8 1.09197 -0.00188 0.00000 -0.04784 -0.04750 1.04447 D9 -1.44207 -0.00058 0.00000 0.01794 0.01769 -1.42438 D10 1.44423 0.00100 0.00000 -0.02261 -0.02259 1.42165 D11 -0.61344 -0.00073 0.00000 -0.05986 -0.05960 -0.67304 D12 3.13570 0.00057 0.00000 0.00592 0.00559 3.14129 D13 -1.04485 0.00046 0.00000 -0.00896 -0.00897 -1.05382 D14 -3.10252 -0.00128 0.00000 -0.04622 -0.04598 3.13468 D15 0.64662 0.00002 0.00000 0.01956 0.01921 0.66583 D16 -0.75263 0.00152 0.00000 -0.02851 -0.02859 -0.78123 D17 -3.10787 0.00143 0.00000 0.01154 0.01160 -3.09628 D18 0.64138 -0.00009 0.00000 -0.02995 -0.03003 0.61135 D19 2.04565 0.00030 0.00000 -0.03902 -0.03907 2.00659 D20 -0.30959 0.00021 0.00000 0.00103 0.00113 -0.30846 D21 -2.84352 -0.00131 0.00000 -0.04046 -0.04050 -2.88402 D22 3.13354 0.00015 0.00000 0.01058 0.01049 -3.13916 D23 -1.09197 0.00188 0.00000 0.04784 0.04750 -1.04447 D24 1.44207 0.00058 0.00000 -0.01794 -0.01769 1.42438 D25 -1.44423 -0.00100 0.00000 0.02261 0.02259 -1.42165 D26 0.61344 0.00073 0.00000 0.05986 0.05960 0.67304 D27 -3.13570 -0.00057 0.00000 -0.00592 -0.00559 -3.14129 D28 1.04485 -0.00046 0.00000 0.00896 0.00897 1.05382 D29 3.10252 0.00128 0.00000 0.04622 0.04598 -3.13468 D30 -0.64662 -0.00002 0.00000 -0.01956 -0.01921 -0.66583 D31 0.75663 -0.00141 0.00000 0.01953 0.01936 0.77598 D32 -2.04159 -0.00042 0.00000 0.03203 0.03197 -2.00962 D33 -0.66936 0.00139 0.00000 0.06443 0.06490 -0.60446 D34 2.81561 0.00239 0.00000 0.07693 0.07751 2.89312 D35 3.12018 -0.00166 0.00000 -0.02533 -0.02595 3.09423 D36 0.32196 -0.00066 0.00000 -0.01283 -0.01334 0.30862 D37 -0.75663 0.00141 0.00000 -0.01953 -0.01936 -0.77598 D38 0.66936 -0.00139 0.00000 -0.06443 -0.06490 0.60446 D39 -3.12018 0.00166 0.00000 0.02533 0.02595 -3.09423 D40 2.04159 0.00042 0.00000 -0.03203 -0.03197 2.00962 D41 -2.81561 -0.00239 0.00000 -0.07693 -0.07751 -2.89312 D42 -0.32196 0.00066 0.00000 0.01283 0.01334 -0.30862 Item Value Threshold Converged? Maximum Force 0.003692 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.078422 0.001800 NO RMS Displacement 0.018564 0.001200 NO Predicted change in Energy=-6.675903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511839 0.117274 0.431749 2 6 0 1.120614 -0.473794 -0.761658 3 6 0 0.161227 0.129552 -1.563023 4 6 0 -0.164314 -0.128522 1.562469 5 6 0 -1.126258 0.472310 0.765470 6 6 0 -1.512466 -0.116267 -0.428668 7 1 0 2.225878 -0.387390 1.058605 8 1 0 1.306798 -1.525739 -0.894193 9 1 0 -1.317395 1.522779 0.901349 10 1 0 -1.543258 -1.187681 -0.492511 11 1 0 -2.228119 0.386986 -1.054738 12 1 0 1.556654 1.188730 0.491873 13 1 0 -0.158517 -0.365714 -2.463001 14 1 0 0.128168 1.201716 -1.617913 15 1 0 -0.122595 -1.200596 1.605721 16 1 0 0.154092 0.365330 2.463642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388033 0.000000 3 C 2.409029 1.388033 0.000000 4 C 2.036771 2.678025 3.152980 0.000000 5 C 2.682719 2.876746 2.682719 1.386197 0.000000 6 C 3.152980 2.678025 2.036771 2.404639 1.386197 7 H 1.075865 2.131297 3.376825 2.456402 3.473014 8 H 2.121239 1.076484 2.121239 3.186154 3.558994 9 H 3.193827 3.563114 3.193827 2.119780 1.076327 10 H 3.448301 2.770973 2.405486 2.691886 2.124141 11 H 4.033569 3.469993 2.456339 3.372656 2.129444 12 H 1.074077 2.127312 2.700310 2.417242 2.790364 13 H 3.376825 2.131297 1.075865 4.032456 3.473014 14 H 2.700310 2.127312 1.074077 3.459756 2.790364 15 H 2.405486 2.770973 3.448301 1.073757 2.124141 16 H 2.456339 3.469993 4.033569 1.075819 2.129444 6 7 8 9 10 6 C 0.000000 7 H 4.032456 0.000000 8 H 3.186154 2.440075 0.000000 9 H 2.119780 4.028431 4.404976 0.000000 10 H 1.073757 4.153650 2.898008 3.056216 0.000000 11 H 1.075819 4.990387 4.022429 2.438385 1.806851 12 H 3.459756 1.803663 3.058096 2.922227 4.028126 13 H 2.456402 4.252942 2.440075 4.028431 2.544792 14 H 2.417242 3.753584 3.058096 2.922227 3.125606 15 H 2.691886 2.544792 2.898008 3.056216 2.533975 16 H 3.372656 2.614004 4.022429 2.438385 3.745889 11 12 13 14 15 11 H 0.000000 12 H 4.166450 0.000000 13 H 2.614004 3.753584 0.000000 14 H 2.555981 2.547928 1.803663 0.000000 15 H 3.745889 3.125606 4.153650 4.028126 0.000000 16 H 4.249047 2.555981 4.990387 4.166450 1.806851 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.000431 -1.018746 -1.204514 2 6 0 0.634071 -1.289281 0.000000 3 6 0 -0.000431 -1.018746 1.204514 4 6 0 -0.000431 1.018024 -1.202320 5 6 0 -0.633000 1.293392 0.000000 6 6 0 -0.000431 1.018024 1.202320 7 1 0 0.524828 -1.196465 -2.126471 8 1 0 1.705914 -1.389130 0.000000 9 1 0 -1.704099 1.399351 0.000000 10 1 0 1.064736 1.137149 1.266987 11 1 0 -0.524502 1.197678 2.124524 12 1 0 -1.064011 -1.151475 -1.273964 13 1 0 0.524828 -1.196465 2.126471 14 1 0 -1.064011 -1.151475 1.273964 15 1 0 1.064736 1.137149 -1.266987 16 1 0 -0.524502 1.197678 -2.124524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5966600 4.0126748 2.4716765 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 231.6840256117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.619142602 A.U. after 12 cycles Convg = 0.1751D-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 -0.000838590 -0.002302610 0.000886275 2 6 0.000958078 0.000418407 -0.000646116 3 6 -0.001147455 -0.002299802 0.000430100 4 6 0.002781036 0.001918968 0.000342203 5 6 -0.000634844 0.001434923 0.000438670 6 6 0.000725983 0.001937650 -0.002692984 7 1 0.000600545 0.000277361 -0.000556226 8 1 0.000095112 0.000542140 -0.000061061 9 1 -0.000299826 -0.000476978 0.000200069 10 1 -0.000468964 -0.000098850 -0.000510309 11 1 -0.000788569 -0.000790594 0.000450685 12 1 -0.000649724 0.000030160 0.000448052 13 1 0.000741040 0.000276084 -0.000348723 14 1 -0.000657109 0.000030227 0.000437145 15 1 0.000299093 -0.000105833 0.000624065 16 1 -0.000715804 -0.000791256 0.000558154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781036 RMS 0.001001038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001833863 RMS 0.000703231 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00227 0.00537 0.01438 0.01559 0.02172 Eigenvalues --- 0.02191 0.02193 0.02365 0.02747 0.02904 Eigenvalues --- 0.03030 0.03713 0.03773 0.04524 0.06326 Eigenvalues --- 0.08527 0.08930 0.09047 0.11099 0.11347 Eigenvalues --- 0.11934 0.12455 0.14261 0.15004 0.15022 Eigenvalues --- 0.16257 0.18077 0.31160 0.35984 0.36030 Eigenvalues --- 0.36030 0.36037 0.36063 0.36063 0.36070 Eigenvalues --- 0.36157 0.36368 0.36436 0.43430 0.45584 Eigenvalues --- 0.45667 0.495881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D26 D11 D27 D12 D25 1 -0.33701 0.33701 -0.32146 0.32146 -0.27597 D10 D6 D21 D5 D18 1 0.27597 -0.19708 0.19708 -0.18071 0.18071 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9750 Tangent TS vect // Eig F Eigenval 1 R1 0.03253 -0.00520 0.00000 0.01438 2 R2 -0.65837 0.63716 0.00000 0.00537 3 R3 0.00172 0.00000 -0.00040 0.00227 4 R4 0.00143 0.00000 -0.00064 0.01559 5 R5 -0.03253 0.00520 -0.00022 0.02172 6 R6 0.00000 0.00000 0.00000 0.02191 7 R7 0.65837 -0.63716 -0.00032 0.02193 8 R8 -0.00172 0.00000 0.00000 0.02365 9 R9 -0.00143 0.00000 -0.00095 0.02747 10 R10 -0.03228 0.00524 -0.00108 0.02904 11 R11 -0.00143 0.00000 0.00127 0.03030 12 R12 -0.00172 0.00000 0.00000 0.03713 13 R13 0.03228 -0.00524 0.00000 0.03773 14 R14 0.00000 0.00000 -0.00134 0.04524 15 R15 0.00143 0.00000 0.00000 0.06326 16 R16 0.00172 0.00000 0.00000 0.08527 17 A1 0.07375 -0.07555 -0.00099 0.08930 18 A2 -0.00123 -0.01963 -0.00076 0.09047 19 A3 -0.01431 0.00134 0.00000 0.11099 20 A4 -0.01838 0.02404 0.00274 0.11347 21 A5 0.00943 0.01489 0.00000 0.11934 22 A6 -0.01573 0.01993 -0.00012 0.12455 23 A7 0.00000 0.00000 -0.00164 0.14261 24 A8 0.00806 0.00108 0.00000 0.15004 25 A9 -0.00806 -0.00108 0.00000 0.15022 26 A10 -0.07375 0.07555 0.00309 0.16257 27 A11 0.00123 0.01963 0.00000 0.18077 28 A12 0.01431 -0.00134 0.00234 0.31160 29 A13 0.01838 -0.02404 0.00005 0.35984 30 A14 -0.00943 -0.01489 0.00000 0.36030 31 A15 0.01573 -0.01993 0.00000 0.36030 32 A16 -0.07348 0.07508 0.00011 0.36037 33 A17 -0.00935 -0.01458 0.00000 0.36063 34 A18 0.01842 -0.02354 0.00000 0.36063 35 A19 0.01381 -0.00173 0.00005 0.36070 36 A20 0.00109 0.01881 -0.00023 0.36157 37 A21 0.01587 -0.01977 0.00001 0.36368 38 A22 0.00000 0.00000 -0.00072 0.36436 39 A23 -0.00813 -0.00108 0.00000 0.43430 40 A24 0.00813 0.00108 0.00308 0.45584 41 A25 0.07348 -0.07508 0.00000 0.45667 42 A26 0.00935 0.01458 -0.00064 0.49588 43 A27 -0.01842 0.02354 0.000001000.00000 44 A28 -0.01381 0.00173 0.000001000.00000 45 A29 -0.00109 -0.01881 0.000001000.00000 46 A30 -0.01587 0.01977 0.000001000.00000 47 D1 0.06302 -0.05854 0.000001000.00000 48 D2 0.06462 -0.05833 0.000001000.00000 49 D3 0.05434 -0.03612 0.000001000.00000 50 D4 0.05594 -0.03591 0.000001000.00000 51 D5 -0.01049 -0.02668 0.000001000.00000 52 D6 -0.00889 -0.02647 0.000001000.00000 53 D7 -0.00017 0.00005 0.000001000.00000 54 D8 0.03939 -0.00952 0.000001000.00000 55 D9 0.08713 -0.12345 0.000001000.00000 56 D10 -0.08731 0.12540 0.000001000.00000 57 D11 -0.04775 0.11584 0.000001000.00000 58 D12 -0.00001 0.00191 0.000001000.00000 59 D13 -0.03934 0.00799 0.000001000.00000 60 D14 0.00021 -0.00158 0.000001000.00000 61 D15 0.04795 -0.11550 0.000001000.00000 62 D16 0.06302 -0.05854 0.000001000.00000 63 D17 0.05434 -0.03612 0.000001000.00000 64 D18 -0.01049 -0.02668 0.000001000.00000 65 D19 0.06462 -0.05833 0.000001000.00000 66 D20 0.05594 -0.03591 0.000001000.00000 67 D21 -0.00889 -0.02647 0.000001000.00000 68 D22 -0.00017 0.00005 0.000001000.00000 69 D23 0.03939 -0.00952 0.000001000.00000 70 D24 0.08713 -0.12345 0.000001000.00000 71 D25 -0.08731 0.12540 0.000001000.00000 72 D26 -0.04775 0.11584 0.000001000.00000 73 D27 -0.00001 0.00191 0.000001000.00000 74 D28 -0.03934 0.00799 0.000001000.00000 75 D29 0.00021 -0.00158 0.000001000.00000 76 D30 0.04795 -0.11550 0.000001000.00000 77 D31 -0.06298 0.05831 0.000001000.00000 78 D32 -0.06461 0.05809 0.000001000.00000 79 D33 0.01035 0.02563 0.000001000.00000 80 D34 0.00872 0.02541 0.000001000.00000 81 D35 -0.05436 0.03703 0.000001000.00000 82 D36 -0.05598 0.03682 0.000001000.00000 83 D37 -0.06298 0.05831 0.000001000.00000 84 D38 0.01035 0.02563 0.000001000.00000 85 D39 -0.05436 0.03703 0.000001000.00000 86 D40 -0.06461 0.05809 0.000001000.00000 87 D41 0.00872 0.02541 0.000001000.00000 88 D42 -0.05598 0.03682 0.000001000.00000 RFO step: Lambda0=1.437569510D-02 Lambda=-4.55095878D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01629705 RMS(Int)= 0.00034068 Iteration 2 RMS(Cart)= 0.00027383 RMS(Int)= 0.00010978 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010978 ClnCor: largest displacement from symmetrization is 3.42D-06 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 -0.00075 0.00000 -0.00477 -0.00480 2.61821 R2 5.95827 0.00027 0.00000 -0.00840 -0.00837 5.94990 R3 2.03309 -0.00006 0.00000 0.00017 0.00017 2.03326 R4 2.02971 0.00003 0.00000 -0.00024 -0.00024 2.02947 R5 2.62300 -0.00075 0.00000 -0.00477 -0.00480 2.61821 R6 2.03426 -0.00051 0.00000 -0.00280 -0.00280 2.03146 R7 5.95827 0.00027 0.00000 -0.00839 -0.00837 5.94990 R8 2.03309 -0.00006 0.00000 0.00017 0.00017 2.03326 R9 2.02971 0.00003 0.00000 -0.00024 -0.00024 2.02947 R10 2.61953 0.00176 0.00000 0.00272 0.00270 2.62223 R11 2.02911 0.00014 0.00000 0.00060 0.00060 2.02971 R12 2.03300 -0.00011 0.00000 0.00201 0.00201 2.03501 R13 2.61953 0.00176 0.00000 0.00272 0.00270 2.62223 R14 2.03396 -0.00039 0.00000 -0.00192 -0.00192 2.03205 R15 2.02911 0.00014 0.00000 0.00060 0.00060 2.02971 R16 2.03300 -0.00011 0.00000 0.00201 0.00201 2.03501 A1 1.00449 0.00004 0.00000 0.00647 0.00652 1.01101 A2 2.08090 -0.00001 0.00000 0.01067 0.01038 2.09128 A3 2.07679 0.00005 0.00000 0.00912 0.00908 2.08587 A4 2.43543 0.00129 0.00000 0.01673 0.01656 2.45199 A5 1.70034 -0.00108 0.00000 -0.02311 -0.02308 1.67727 A6 1.99065 -0.00007 0.00000 -0.00958 -0.00960 1.98105 A7 2.10145 0.00097 0.00000 -0.00860 -0.00858 2.09288 A8 2.06375 -0.00058 0.00000 0.00430 0.00430 2.06805 A9 2.06375 -0.00058 0.00000 0.00430 0.00430 2.06805 A10 1.00449 0.00004 0.00000 0.00647 0.00652 1.01101 A11 2.08090 -0.00001 0.00000 0.01067 0.01038 2.09128 A12 2.07679 0.00005 0.00000 0.00912 0.00908 2.08587 A13 2.43543 0.00129 0.00000 0.01673 0.01656 2.45199 A14 1.70034 -0.00108 0.00000 -0.02311 -0.02308 1.67727 A15 1.99065 -0.00007 0.00000 -0.00958 -0.00960 1.98105 A16 1.00774 -0.00045 0.00000 0.00769 0.00755 1.01530 A17 1.68871 -0.00017 0.00000 0.00180 0.00169 1.69040 A18 2.43754 0.00124 0.00000 0.02827 0.02842 2.46596 A19 2.07474 0.00034 0.00000 0.00910 0.00901 2.08375 A20 2.08063 0.00026 0.00000 -0.01050 -0.01044 2.07019 A21 1.99664 -0.00075 0.00000 -0.01640 -0.01674 1.97990 A22 2.09971 0.00163 0.00000 0.00908 0.00896 2.10867 A23 2.06425 -0.00084 0.00000 -0.00469 -0.00465 2.05961 A24 2.06425 -0.00084 0.00000 -0.00469 -0.00465 2.05961 A25 1.00774 -0.00045 0.00000 0.00769 0.00755 1.01530 A26 1.68871 -0.00017 0.00000 0.00180 0.00169 1.69040 A27 2.43754 0.00124 0.00000 0.02827 0.02842 2.46596 A28 2.07474 0.00034 0.00000 0.00910 0.00901 2.08375 A29 2.08063 0.00026 0.00000 -0.01050 -0.01044 2.07019 A30 1.99664 -0.00075 0.00000 -0.01640 -0.01674 1.97990 D1 0.78123 -0.00183 0.00000 -0.01101 -0.01098 0.77025 D2 -2.00659 -0.00112 0.00000 -0.01193 -0.01197 -2.01856 D3 3.09628 -0.00027 0.00000 0.00643 0.00658 3.10286 D4 0.30846 0.00044 0.00000 0.00551 0.00558 0.31405 D5 -0.61135 -0.00034 0.00000 0.02295 0.02299 -0.58836 D6 2.88402 0.00038 0.00000 0.02203 0.02200 2.90602 D7 3.13916 0.00002 0.00000 -0.01646 -0.01632 3.12283 D8 1.04447 -0.00060 0.00000 -0.02447 -0.02433 1.02014 D9 -1.42438 -0.00062 0.00000 -0.03802 -0.03802 -1.46240 D10 1.42165 0.00060 0.00000 -0.03285 -0.03288 1.38877 D11 -0.67304 -0.00002 0.00000 -0.04086 -0.04089 -0.71392 D12 3.14129 -0.00004 0.00000 -0.05441 -0.05458 3.08672 D13 -1.05382 0.00080 0.00000 0.00834 0.00839 -1.04543 D14 3.13468 0.00017 0.00000 0.00033 0.00038 3.13506 D15 0.66583 0.00015 0.00000 -0.01322 -0.01331 0.65252 D16 -0.78123 0.00183 0.00000 0.01102 0.01098 -0.77025 D17 -3.09628 0.00027 0.00000 -0.00643 -0.00658 -3.10286 D18 0.61135 0.00034 0.00000 -0.02295 -0.02299 0.58836 D19 2.00659 0.00112 0.00000 0.01194 0.01197 2.01856 D20 -0.30846 -0.00044 0.00000 -0.00551 -0.00558 -0.31405 D21 -2.88402 -0.00038 0.00000 -0.02203 -0.02200 -2.90602 D22 -3.13916 -0.00002 0.00000 0.01646 0.01632 -3.12283 D23 -1.04447 0.00060 0.00000 0.02447 0.02433 -1.02014 D24 1.42438 0.00062 0.00000 0.03802 0.03802 1.46240 D25 -1.42165 -0.00060 0.00000 0.03285 0.03288 -1.38877 D26 0.67304 0.00002 0.00000 0.04086 0.04089 0.71392 D27 -3.14129 0.00004 0.00000 0.05441 0.05458 -3.08672 D28 1.05382 -0.00080 0.00000 -0.00834 -0.00839 1.04543 D29 -3.13468 -0.00017 0.00000 -0.00033 -0.00038 -3.13506 D30 -0.66583 -0.00015 0.00000 0.01322 0.01331 -0.65252 D31 0.77598 -0.00123 0.00000 -0.02098 -0.02106 0.75492 D32 -2.00962 -0.00088 0.00000 -0.01901 -0.01899 -2.02862 D33 -0.60446 -0.00043 0.00000 -0.02188 -0.02185 -0.62631 D34 2.89312 -0.00009 0.00000 -0.01991 -0.01978 2.87334 D35 3.09423 0.00009 0.00000 0.01778 0.01754 3.11178 D36 0.30862 0.00043 0.00000 0.01976 0.01961 0.32824 D37 -0.77598 0.00123 0.00000 0.02098 0.02106 -0.75492 D38 0.60446 0.00043 0.00000 0.02188 0.02185 0.62631 D39 -3.09423 -0.00009 0.00000 -0.01779 -0.01754 -3.11178 D40 2.00962 0.00088 0.00000 0.01901 0.01899 2.02862 D41 -2.89312 0.00009 0.00000 0.01991 0.01978 -2.87334 D42 -0.30862 -0.00043 0.00000 -0.01976 -0.01961 -0.32824 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.054858 0.001800 NO RMS Displacement 0.016391 0.001200 NO Predicted change in Energy=-2.347940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514744 0.105132 0.423468 2 6 0 1.128445 -0.489030 -0.767053 3 6 0 0.169925 0.117357 -1.562748 4 6 0 -0.153529 -0.115699 1.560462 5 6 0 -1.126852 0.473180 0.765877 6 6 0 -1.506524 -0.103399 -0.437829 7 1 0 2.232843 -0.384648 1.057604 8 1 0 1.316518 -1.538964 -0.900855 9 1 0 -1.335004 1.517811 0.913241 10 1 0 -1.542344 -1.173608 -0.521541 11 1 0 -2.245295 0.398315 -1.039637 12 1 0 1.538868 1.176310 0.496710 13 1 0 -0.154986 -0.362942 -2.469073 14 1 0 0.117001 1.189236 -1.603300 15 1 0 -0.095222 -1.186763 1.615770 16 1 0 0.133758 0.376688 2.474078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385495 0.000000 3 C 2.398696 1.385495 0.000000 4 C 2.030925 2.683312 3.148552 0.000000 5 C 2.689003 2.891728 2.689003 1.387625 0.000000 6 C 3.148552 2.683312 2.030925 2.413279 1.387625 7 H 1.075955 2.135408 3.372519 2.453563 3.479731 8 H 2.120419 1.075005 2.120419 3.200750 3.577259 9 H 3.218168 3.594354 3.218168 2.117341 1.075312 10 H 3.445868 2.768039 2.383814 2.717116 2.131195 11 H 4.045309 3.499114 2.487140 3.376420 2.125182 12 H 1.073951 2.130470 2.690122 2.380139 2.770002 13 H 3.372519 2.135408 1.075955 4.037114 3.479731 14 H 2.690122 2.130470 1.073951 3.432992 2.770002 15 H 2.383814 2.768039 3.445868 1.074075 2.131195 16 H 2.487140 3.499114 4.045309 1.076881 2.125182 6 7 8 9 10 6 C 0.000000 7 H 4.037114 0.000000 8 H 3.200750 2.451053 0.000000 9 H 2.117341 4.045952 4.434567 0.000000 10 H 1.074075 4.167517 2.906967 3.057013 0.000000 11 H 1.076881 5.006513 4.056946 2.428093 1.798195 12 H 3.432992 1.797998 3.061918 2.923912 4.006598 13 H 2.453563 4.259067 2.451053 4.045952 2.524842 14 H 2.380139 3.746240 3.061918 2.923912 3.083288 15 H 2.717116 2.524842 2.906967 3.057013 2.581169 16 H 3.376420 2.644275 4.056946 2.428093 3.766493 11 12 13 14 15 11 H 0.000000 12 H 4.157587 0.000000 13 H 2.644275 3.746240 0.000000 14 H 2.554156 2.536123 1.797998 0.000000 15 H 3.766493 3.083288 4.167517 4.006598 0.000000 16 H 4.243413 2.554156 5.006513 4.157587 1.798195 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.001756 -1.019858 -1.199348 2 6 0 0.632758 -1.300131 0.000000 3 6 0 -0.001756 -1.019858 1.199348 4 6 0 -0.001756 1.011054 -1.206639 5 6 0 -0.620229 1.306038 0.000000 6 6 0 -0.001756 1.011054 1.206639 7 1 0 0.506408 -1.204799 -2.129534 8 1 0 1.701569 -1.415365 0.000000 9 1 0 -1.686402 1.445935 0.000000 10 1 0 1.064426 1.110283 1.290585 11 1 0 -0.525692 1.229723 2.121707 12 1 0 -1.069240 -1.115391 -1.268061 13 1 0 0.506408 -1.204799 2.129534 14 1 0 -1.069240 -1.115391 1.268061 15 1 0 1.064426 1.110283 -1.290585 16 1 0 -0.525692 1.229723 -2.121707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6087564 4.0043147 2.4639404 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 231.6721768636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.618954966 A.U. after 11 cycles Convg = 0.9459D-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 -0.000120008 0.001827432 0.006711278 2 6 -0.000093058 0.001230155 0.000070579 3 6 -0.006265373 0.001883297 -0.002365049 4 6 0.000028826 -0.002046990 0.002345669 5 6 0.001919242 -0.000089825 -0.001300026 6 6 -0.002178887 -0.002026921 -0.000914988 7 1 0.000308646 -0.000658306 -0.001064524 8 1 0.000665543 -0.000197445 -0.000451839 9 1 -0.000513145 0.000389113 0.000349833 10 1 -0.000278652 -0.000110607 0.001350318 11 1 0.001556043 0.000212365 -0.000983125 12 1 0.001273180 0.000075951 -0.002144549 13 1 0.001099238 -0.000665493 0.000103132 14 1 0.002464391 0.000065122 -0.000385203 15 1 -0.001357846 -0.000100796 -0.000243585 16 1 0.001491860 0.000212949 -0.001077920 ------------------------------------------------------------------- Cartesian Forces: Max 0.006711278 RMS 0.001772334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003254616 RMS 0.000933972 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00536 0.01432 0.01686 0.02146 Eigenvalues --- 0.02175 0.02241 0.02357 0.02741 0.02965 Eigenvalues --- 0.03394 0.03699 0.03729 0.04855 0.06346 Eigenvalues --- 0.08368 0.08909 0.09388 0.11080 0.11536 Eigenvalues --- 0.11930 0.12541 0.14371 0.15003 0.15020 Eigenvalues --- 0.16642 0.18125 0.31323 0.36010 0.36030 Eigenvalues --- 0.36030 0.36045 0.36063 0.36063 0.36080 Eigenvalues --- 0.36165 0.36369 0.36436 0.43433 0.45667 Eigenvalues --- 0.45686 0.498051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D30 D10 1 0.32415 -0.32415 0.27275 -0.27275 0.24389 D25 D11 D26 D9 D24 1 -0.24389 0.24188 -0.24188 0.20522 -0.20522 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9704 Tangent TS vect // Eig F Eigenval 1 R1 0.03322 -0.00518 0.00000 0.01432 2 R2 -0.65829 0.63184 0.00000 0.00536 3 R3 0.00172 0.00000 0.00056 0.00181 4 R4 0.00143 0.00000 -0.00139 0.01686 5 R5 -0.03322 0.00518 0.00000 0.02146 6 R6 0.00000 0.00000 -0.00015 0.02175 7 R7 0.65829 -0.63184 0.00056 0.02241 8 R8 -0.00172 0.00000 0.00000 0.02357 9 R9 -0.00143 0.00000 0.00014 0.02741 10 R10 -0.03213 0.00526 0.00038 0.02965 11 R11 -0.00143 0.00000 -0.00125 0.03394 12 R12 -0.00172 0.00000 0.00000 0.03699 13 R13 0.03213 -0.00526 0.00000 0.03729 14 R14 0.00000 0.00000 0.00157 0.04855 15 R15 0.00143 0.00000 0.00000 0.06346 16 R16 0.00172 0.00000 0.00000 0.08368 17 A1 0.07455 -0.07384 -0.00026 0.08909 18 A2 -0.00255 -0.01827 0.00416 0.09388 19 A3 -0.01265 0.00302 0.00000 0.11080 20 A4 -0.01871 0.02278 -0.00207 0.11536 21 A5 0.00767 0.01464 0.00000 0.11930 22 A6 -0.01534 0.02017 -0.00205 0.12541 23 A7 0.00000 0.00000 0.00236 0.14371 24 A8 0.00824 0.00099 0.00000 0.15003 25 A9 -0.00824 -0.00099 0.00000 0.15020 26 A10 -0.07455 0.07384 -0.00267 0.16642 27 A11 0.00255 0.01827 0.00000 0.18125 28 A12 0.01265 -0.00302 -0.00131 0.31323 29 A13 0.01871 -0.02278 -0.00051 0.36010 30 A14 -0.00767 -0.01464 0.00000 0.36030 31 A15 0.01534 -0.02017 0.00000 0.36030 32 A16 -0.07322 0.07628 -0.00039 0.36045 33 A17 -0.00804 -0.01725 0.00000 0.36063 34 A18 0.01638 -0.02584 0.00000 0.36063 35 A19 0.01477 0.00076 -0.00058 0.36080 36 A20 0.00314 0.02366 -0.00040 0.36165 37 A21 0.01545 -0.02144 0.00025 0.36369 38 A22 0.00000 0.00000 0.00026 0.36436 39 A23 -0.00874 -0.00109 0.00000 0.43433 40 A24 0.00874 0.00109 0.00000 0.45667 41 A25 0.07322 -0.07628 0.00090 0.45686 42 A26 0.00804 0.01725 0.00528 0.49805 43 A27 -0.01638 0.02584 0.000001000.00000 44 A28 -0.01477 -0.00076 0.000001000.00000 45 A29 -0.00314 -0.02366 0.000001000.00000 46 A30 -0.01545 0.02144 0.000001000.00000 47 D1 0.06230 -0.05452 0.000001000.00000 48 D2 0.06394 -0.05432 0.000001000.00000 49 D3 0.05523 -0.03579 0.000001000.00000 50 D4 0.05688 -0.03560 0.000001000.00000 51 D5 -0.01116 -0.01967 0.000001000.00000 52 D6 -0.00951 -0.01947 0.000001000.00000 53 D7 -0.00056 0.00522 0.000001000.00000 54 D8 0.03889 0.00011 0.000001000.00000 55 D9 0.08814 -0.13613 0.000001000.00000 56 D10 -0.08847 0.12806 0.000001000.00000 57 D11 -0.04902 0.12295 0.000001000.00000 58 D12 0.00023 -0.01330 0.000001000.00000 59 D13 -0.03991 0.01787 0.000001000.00000 60 D14 -0.00045 0.01276 0.000001000.00000 61 D15 0.04880 -0.12348 0.000001000.00000 62 D16 0.06230 -0.05452 0.000001000.00000 63 D17 0.05523 -0.03579 0.000001000.00000 64 D18 -0.01116 -0.01967 0.000001000.00000 65 D19 0.06394 -0.05432 0.000001000.00000 66 D20 0.05688 -0.03560 0.000001000.00000 67 D21 -0.00951 -0.01947 0.000001000.00000 68 D22 -0.00056 0.00522 0.000001000.00000 69 D23 0.03889 0.00011 0.000001000.00000 70 D24 0.08814 -0.13613 0.000001000.00000 71 D25 -0.08847 0.12806 0.000001000.00000 72 D26 -0.04902 0.12295 0.000001000.00000 73 D27 0.00023 -0.01330 0.000001000.00000 74 D28 -0.03991 0.01787 0.000001000.00000 75 D29 -0.00045 0.01276 0.000001000.00000 76 D30 0.04880 -0.12348 0.000001000.00000 77 D31 -0.06111 0.05894 0.000001000.00000 78 D32 -0.06285 0.05872 0.000001000.00000 79 D33 0.01151 0.03022 0.000001000.00000 80 D34 0.00977 0.03001 0.000001000.00000 81 D35 -0.05374 0.03191 0.000001000.00000 82 D36 -0.05548 0.03169 0.000001000.00000 83 D37 -0.06111 0.05894 0.000001000.00000 84 D38 0.01151 0.03022 0.000001000.00000 85 D39 -0.05374 0.03191 0.000001000.00000 86 D40 -0.06285 0.05872 0.000001000.00000 87 D41 0.00977 0.03001 0.000001000.00000 88 D42 -0.05548 0.03169 0.000001000.00000 RFO step: Lambda0=1.431818312D-02 Lambda=-7.48900629D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01781678 RMS(Int)= 0.00037436 Iteration 2 RMS(Cart)= 0.00036926 RMS(Int)= 0.00009872 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009872 ClnCor: largest displacement from symmetrization is 9.06D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61821 0.00325 0.00000 0.00540 0.00534 2.62355 R2 5.94990 -0.00029 0.00000 0.00331 0.00336 5.95326 R3 2.03326 -0.00012 0.00000 0.00050 0.00050 2.03376 R4 2.02947 -0.00004 0.00000 0.00012 0.00012 2.02959 R5 2.61821 0.00325 0.00000 0.00540 0.00534 2.62355 R6 2.03146 0.00037 0.00000 0.00136 0.00136 2.03283 R7 5.94990 -0.00029 0.00000 0.00331 0.00336 5.95326 R8 2.03326 -0.00012 0.00000 0.00050 0.00050 2.03376 R9 2.02947 -0.00004 0.00000 0.00012 0.00012 2.02959 R10 2.62223 0.00085 0.00000 0.00293 0.00288 2.62511 R11 2.02971 0.00001 0.00000 0.00021 0.00021 2.02992 R12 2.03501 -0.00042 0.00000 -0.00082 -0.00082 2.03419 R13 2.62223 0.00085 0.00000 0.00293 0.00288 2.62511 R14 2.03205 0.00053 0.00000 0.00060 0.00060 2.03265 R15 2.02971 0.00001 0.00000 0.00021 0.00021 2.02992 R16 2.03501 -0.00042 0.00000 -0.00082 -0.00082 2.03419 A1 1.01101 -0.00144 0.00000 -0.00119 -0.00122 1.00979 A2 2.09128 0.00109 0.00000 -0.02274 -0.02279 2.06850 A3 2.08587 -0.00140 0.00000 -0.00199 -0.00221 2.08366 A4 2.45199 -0.00011 0.00000 -0.00163 -0.00191 2.45009 A5 1.67727 0.00096 0.00000 0.01991 0.01978 1.69705 A6 1.98105 0.00001 0.00000 0.00720 0.00675 1.98780 A7 2.09288 -0.00019 0.00000 0.01916 0.01901 2.11189 A8 2.06805 0.00018 0.00000 -0.00926 -0.00919 2.05886 A9 2.06805 0.00018 0.00000 -0.00926 -0.00919 2.05886 A10 1.01101 -0.00144 0.00000 -0.00119 -0.00122 1.00979 A11 2.09128 0.00109 0.00000 -0.02274 -0.02279 2.06850 A12 2.08587 -0.00140 0.00000 -0.00199 -0.00221 2.08366 A13 2.45199 -0.00011 0.00000 -0.00163 -0.00191 2.45009 A14 1.67727 0.00096 0.00000 0.01991 0.01978 1.69705 A15 1.98105 0.00001 0.00000 0.00720 0.00675 1.98780 A16 1.01530 -0.00124 0.00000 -0.00656 -0.00656 1.00873 A17 1.69040 0.00081 0.00000 0.00124 0.00120 1.69159 A18 2.46596 -0.00110 0.00000 -0.01484 -0.01477 2.45119 A19 2.08375 -0.00064 0.00000 -0.00985 -0.00983 2.07392 A20 2.07019 0.00083 0.00000 0.00936 0.00936 2.07955 A21 1.97990 0.00032 0.00000 0.00848 0.00842 1.98832 A22 2.10867 -0.00105 0.00000 -0.00853 -0.00856 2.10010 A23 2.05961 0.00057 0.00000 0.00488 0.00489 2.06450 A24 2.05961 0.00057 0.00000 0.00488 0.00489 2.06450 A25 1.01530 -0.00124 0.00000 -0.00656 -0.00656 1.00873 A26 1.69040 0.00081 0.00000 0.00124 0.00120 1.69159 A27 2.46596 -0.00110 0.00000 -0.01484 -0.01477 2.45119 A28 2.08375 -0.00064 0.00000 -0.00985 -0.00983 2.07392 A29 2.07019 0.00083 0.00000 0.00936 0.00936 2.07955 A30 1.97990 0.00032 0.00000 0.00848 0.00842 1.98832 D1 0.77025 0.00104 0.00000 -0.01293 -0.01301 0.75723 D2 -2.01856 0.00049 0.00000 -0.01294 -0.01301 -2.03157 D3 3.10286 0.00028 0.00000 -0.00785 -0.00788 3.09497 D4 0.31405 -0.00027 0.00000 -0.00787 -0.00788 0.30616 D5 -0.58836 -0.00032 0.00000 -0.04106 -0.04099 -0.62935 D6 2.90602 -0.00087 0.00000 -0.04108 -0.04099 2.86503 D7 3.12283 0.00049 0.00000 0.03015 0.03016 -3.13019 D8 1.02014 0.00151 0.00000 0.04127 0.04128 1.06142 D9 -1.46240 0.00094 0.00000 0.04493 0.04490 -1.41750 D10 1.38877 0.00029 0.00000 0.06787 0.06794 1.45671 D11 -0.71392 0.00130 0.00000 0.07899 0.07906 -0.63487 D12 3.08672 0.00073 0.00000 0.08264 0.08268 -3.11379 D13 -1.04543 -0.00147 0.00000 0.01475 0.01473 -1.03070 D14 3.13506 -0.00045 0.00000 0.02587 0.02584 -3.12228 D15 0.65252 -0.00102 0.00000 0.02953 0.02947 0.68199 D16 -0.77025 -0.00104 0.00000 0.01293 0.01301 -0.75723 D17 -3.10286 -0.00028 0.00000 0.00785 0.00788 -3.09497 D18 0.58836 0.00032 0.00000 0.04106 0.04099 0.62935 D19 2.01856 -0.00049 0.00000 0.01294 0.01301 2.03157 D20 -0.31405 0.00027 0.00000 0.00787 0.00788 -0.30616 D21 -2.90602 0.00087 0.00000 0.04108 0.04099 -2.86503 D22 -3.12283 -0.00049 0.00000 -0.03015 -0.03016 3.13019 D23 -1.02014 -0.00151 0.00000 -0.04127 -0.04128 -1.06142 D24 1.46240 -0.00094 0.00000 -0.04493 -0.04490 1.41750 D25 -1.38877 -0.00029 0.00000 -0.06787 -0.06794 -1.45671 D26 0.71392 -0.00130 0.00000 -0.07899 -0.07906 0.63487 D27 -3.08672 -0.00073 0.00000 -0.08264 -0.08268 3.11379 D28 1.04543 0.00147 0.00000 -0.01475 -0.01473 1.03070 D29 -3.13506 0.00045 0.00000 -0.02587 -0.02584 3.12228 D30 -0.65252 0.00102 0.00000 -0.02953 -0.02947 -0.68199 D31 0.75492 0.00113 0.00000 0.00980 0.00979 0.76471 D32 -2.02862 0.00071 0.00000 0.00488 0.00490 -2.02371 D33 -0.62631 0.00040 0.00000 0.00536 0.00536 -0.62095 D34 2.87334 -0.00002 0.00000 0.00045 0.00047 2.87381 D35 3.11178 -0.00064 0.00000 -0.01191 -0.01198 3.09980 D36 0.32824 -0.00106 0.00000 -0.01683 -0.01687 0.31137 D37 -0.75492 -0.00113 0.00000 -0.00980 -0.00979 -0.76471 D38 0.62631 -0.00040 0.00000 -0.00536 -0.00536 0.62095 D39 -3.11178 0.00064 0.00000 0.01191 0.01198 -3.09980 D40 2.02862 -0.00071 0.00000 -0.00488 -0.00490 2.02371 D41 -2.87334 0.00002 0.00000 -0.00045 -0.00047 -2.87381 D42 -0.32824 0.00106 0.00000 0.01683 0.01687 -0.31137 Item Value Threshold Converged? Maximum Force 0.003255 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.053929 0.001800 NO RMS Displacement 0.017807 0.001200 NO Predicted change in Energy=-3.973002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509038 0.107389 0.438214 2 6 0 1.126875 -0.468446 -0.765864 3 6 0 0.154127 0.119705 -1.562906 4 6 0 -0.159599 -0.120002 1.562583 5 6 0 -1.126072 0.480118 0.765392 6 6 0 -1.510772 -0.107719 -0.433017 7 1 0 2.235254 -0.404945 1.045148 8 1 0 1.337456 -1.512782 -0.914871 9 1 0 -1.323661 1.528104 0.905625 10 1 0 -1.551712 -1.179356 -0.494587 11 1 0 -2.232899 0.393118 -1.054655 12 1 0 1.549976 1.177414 0.521127 13 1 0 -0.142642 -0.383328 -2.466858 14 1 0 0.098462 1.190609 -1.622670 15 1 0 -0.123760 -1.192337 1.614411 16 1 0 0.152276 0.371435 2.468101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388321 0.000000 3 C 2.416694 1.388321 0.000000 4 C 2.024910 2.682927 3.150328 0.000000 5 C 2.681376 2.884491 2.681376 1.389147 0.000000 6 C 3.150328 2.682927 2.024910 2.410029 1.389147 7 H 1.076218 2.124217 3.377616 2.466628 3.487135 8 H 2.117836 1.075725 2.117836 3.212287 3.586628 9 H 3.203293 3.575642 3.203293 2.122001 1.075631 10 H 3.448771 2.784567 2.395570 2.700400 2.126634 11 H 4.038860 3.480485 2.455803 3.378136 2.131949 12 H 1.074013 2.131717 2.722193 2.385491 2.776171 13 H 3.377616 2.124217 1.076218 4.038072 3.487135 14 H 2.722193 2.131717 1.074013 3.454003 2.776171 15 H 2.395570 2.784567 3.448771 1.074185 2.126634 16 H 2.455803 3.480485 4.038860 1.076447 2.131949 6 7 8 9 10 6 C 0.000000 7 H 4.038072 0.000000 8 H 3.212287 2.423844 0.000000 9 H 2.122001 4.052409 4.432012 0.000000 10 H 1.074185 4.160722 2.938555 3.056623 0.000000 11 H 1.076447 5.001046 4.049620 2.440820 1.802877 12 H 3.454003 1.802238 3.056863 2.920379 4.025732 13 H 2.466628 4.241349 2.423844 4.052409 2.551273 14 H 2.385491 3.772125 3.056863 2.920379 3.100384 15 H 2.700400 2.551273 2.938555 3.056623 2.546977 16 H 3.378136 2.639386 4.049620 2.440820 3.753139 11 12 13 14 15 11 H 0.000000 12 H 4.172332 0.000000 13 H 2.639386 3.772125 0.000000 14 H 2.528611 2.589003 1.802238 0.000000 15 H 3.753139 3.100384 4.160722 4.025732 0.000000 16 H 4.254332 2.528611 5.001046 4.172332 1.802877 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 0.001200 -1.011181 -1.208347 2 6 0 0.619794 -1.302170 0.000000 3 6 0 0.001200 -1.011181 1.208347 4 6 0 0.001200 1.013726 -1.205014 5 6 0 -0.628711 1.298123 0.000000 6 6 0 0.001200 1.013726 1.205014 7 1 0 0.534997 -1.213577 -2.120675 8 1 0 1.686501 -1.441164 0.000000 9 1 0 -1.697285 1.421128 0.000000 10 1 0 1.066488 1.133504 1.273488 11 1 0 -0.519818 1.205861 2.127166 12 1 0 -1.063920 -1.118896 -1.294502 13 1 0 0.534997 -1.213577 2.120675 14 1 0 -1.063920 -1.118896 1.294502 15 1 0 1.066488 1.133504 -1.273488 16 1 0 -0.519818 1.205861 -2.127166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905645 4.0194798 2.4641881 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 231.6057369110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.619257842 A.U. after 11 cycles Convg = 0.8163D-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 0.000124801 0.000208502 0.000750188 2 6 -0.000509437 -0.000269986 0.000343266 3 6 -0.000648994 0.000215536 -0.000392660 4 6 0.000628733 -0.000031687 0.000230453 5 6 0.000587802 -0.000558766 -0.000401426 6 6 0.000019331 -0.000026147 -0.000669597 7 1 -0.000164430 0.000525717 0.000539145 8 1 -0.000055685 -0.000213831 0.000036387 9 1 0.000026921 0.000123189 -0.000017469 10 1 -0.000125441 0.000010016 -0.000077532 11 1 0.000023762 -0.000292080 0.000479120 12 1 0.000270146 0.000032117 -0.000746238 13 1 -0.000558640 0.000529301 -0.000043078 14 1 0.000793366 0.000027361 0.000026525 15 1 0.000025461 0.000008645 0.000145341 16 1 -0.000437696 -0.000287886 -0.000202425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793366 RMS 0.000370880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000952621 RMS 0.000349653 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 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00928 0.01424 0.01636 0.02137 Eigenvalues --- 0.02170 0.02337 0.02341 0.02682 0.02981 Eigenvalues --- 0.03481 0.03700 0.03761 0.04839 0.06389 Eigenvalues --- 0.08511 0.08568 0.09139 0.11071 0.11850 Eigenvalues --- 0.11919 0.12555 0.14569 0.15019 0.15049 Eigenvalues --- 0.16894 0.18138 0.31384 0.36028 0.36030 Eigenvalues --- 0.36030 0.36063 0.36063 0.36064 0.36112 Eigenvalues --- 0.36246 0.36369 0.36445 0.43460 0.45667 Eigenvalues --- 0.45933 0.504721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D30 D11 1 0.26919 0.26919 0.23200 0.23200 0.23165 D26 D9 D24 D10 D25 1 0.23165 0.22996 0.22996 0.22945 0.22945 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9697 Tangent TS vect // Eig F Eigenval 1 R1 0.03235 -0.00517 0.00000 0.01424 2 R2 -0.65903 0.63260 -0.00084 0.00928 3 R3 0.00172 0.00000 0.00000 0.00538 4 R4 0.00143 0.00000 0.00008 0.01636 5 R5 -0.03235 0.00517 0.00000 0.02137 6 R6 0.00000 0.00000 -0.00012 0.02170 7 R7 0.65903 -0.63260 0.00000 0.02337 8 R8 -0.00172 0.00000 0.00020 0.02341 9 R9 -0.00143 0.00000 0.00009 0.02682 10 R10 -0.03296 0.00514 0.00026 0.02981 11 R11 -0.00143 0.00000 -0.00005 0.03481 12 R12 -0.00172 0.00000 0.00000 0.03700 13 R13 0.03296 -0.00514 0.00000 0.03761 14 R14 0.00000 0.00000 -0.00064 0.04839 15 R15 0.00143 0.00000 0.00000 0.06389 16 R16 0.00172 0.00000 0.00000 0.08511 17 A1 0.07331 -0.07489 0.00113 0.08568 18 A2 -0.00217 -0.02158 0.00006 0.09139 19 A3 -0.01466 0.00007 0.00000 0.11071 20 A4 -0.01623 0.02460 -0.00077 0.11850 21 A5 0.00802 0.01597 0.00000 0.11919 22 A6 -0.01558 0.02026 -0.00027 0.12555 23 A7 0.00000 0.00000 0.00126 0.14569 24 A8 0.00860 0.00101 0.00000 0.15019 25 A9 -0.00860 -0.00101 0.00000 0.15049 26 A10 -0.07331 0.07489 -0.00121 0.16894 27 A11 0.00217 0.02158 0.00000 0.18138 28 A12 0.01466 -0.00007 -0.00012 0.31384 29 A13 0.01623 -0.02460 -0.00007 0.36028 30 A14 -0.00802 -0.01597 0.00000 0.36030 31 A15 0.01558 -0.02026 0.00000 0.36030 32 A16 -0.07383 0.07458 0.00000 0.36063 33 A17 -0.00883 -0.01548 0.00000 0.36063 34 A18 0.01744 -0.02431 0.00012 0.36064 35 A19 0.01397 -0.00089 -0.00032 0.36112 36 A20 0.00261 0.02109 -0.00062 0.36246 37 A21 0.01565 -0.02021 -0.00002 0.36369 38 A22 0.00000 0.00000 -0.00006 0.36445 39 A23 -0.00840 -0.00105 0.00000 0.43460 40 A24 0.00840 0.00105 0.00000 0.45667 41 A25 0.07383 -0.07458 0.00064 0.45933 42 A26 0.00883 0.01548 0.00189 0.50472 43 A27 -0.01744 0.02431 0.000001000.00000 44 A28 -0.01397 0.00089 0.000001000.00000 45 A29 -0.00261 -0.02109 0.000001000.00000 46 A30 -0.01565 0.02021 0.000001000.00000 47 D1 0.06102 -0.05647 0.000001000.00000 48 D2 0.06271 -0.05627 0.000001000.00000 49 D3 0.05338 -0.03081 0.000001000.00000 50 D4 0.05506 -0.03061 0.000001000.00000 51 D5 -0.01143 -0.02659 0.000001000.00000 52 D6 -0.00975 -0.02639 0.000001000.00000 53 D7 0.00031 -0.00078 0.000001000.00000 54 D8 0.03925 -0.00820 0.000001000.00000 55 D9 0.08775 -0.13108 0.000001000.00000 56 D10 -0.08739 0.13169 0.000001000.00000 57 D11 -0.04845 0.12427 0.000001000.00000 58 D12 0.00005 0.00139 0.000001000.00000 59 D13 -0.03868 0.00535 0.000001000.00000 60 D14 0.00026 -0.00207 0.000001000.00000 61 D15 0.04877 -0.12495 0.000001000.00000 62 D16 0.06102 -0.05647 0.000001000.00000 63 D17 0.05338 -0.03081 0.000001000.00000 64 D18 -0.01143 -0.02659 0.000001000.00000 65 D19 0.06271 -0.05627 0.000001000.00000 66 D20 0.05506 -0.03061 0.000001000.00000 67 D21 -0.00975 -0.02639 0.000001000.00000 68 D22 0.00031 -0.00078 0.000001000.00000 69 D23 0.03925 -0.00820 0.000001000.00000 70 D24 0.08775 -0.13108 0.000001000.00000 71 D25 -0.08739 0.13169 0.000001000.00000 72 D26 -0.04845 0.12427 0.000001000.00000 73 D27 0.00005 0.00139 0.000001000.00000 74 D28 -0.03868 0.00535 0.000001000.00000 75 D29 0.00026 -0.00207 0.000001000.00000 76 D30 0.04877 -0.12495 0.000001000.00000 77 D31 -0.06169 0.05638 0.000001000.00000 78 D32 -0.06335 0.05617 0.000001000.00000 79 D33 0.01079 0.02624 0.000001000.00000 80 D34 0.00912 0.02604 0.000001000.00000 81 D35 -0.05422 0.03283 0.000001000.00000 82 D36 -0.05588 0.03262 0.000001000.00000 83 D37 -0.06169 0.05638 0.000001000.00000 84 D38 0.01079 0.02624 0.000001000.00000 85 D39 -0.05422 0.03283 0.000001000.00000 86 D40 -0.06335 0.05617 0.000001000.00000 87 D41 0.00912 0.02604 0.000001000.00000 88 D42 -0.05588 0.03262 0.000001000.00000 RFO step: Lambda0=1.424412624D-02 Lambda=-1.38026473D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00884534 RMS(Int)= 0.00007655 Iteration 2 RMS(Cart)= 0.00008178 RMS(Int)= 0.00001180 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001180 ClnCor: largest displacement from symmetrization is 8.66D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62355 0.00095 0.00000 0.00183 0.00182 2.62537 R2 5.95326 -0.00064 0.00000 -0.00323 -0.00322 5.95004 R3 2.03376 -0.00006 0.00000 -0.00035 -0.00035 2.03341 R4 2.02959 -0.00002 0.00000 0.00011 0.00011 2.02970 R5 2.62355 0.00095 0.00000 0.00183 0.00182 2.62537 R6 2.03283 0.00019 0.00000 0.00001 0.00001 2.03284 R7 5.95326 -0.00064 0.00000 -0.00323 -0.00322 5.95004 R8 2.03376 -0.00006 0.00000 -0.00035 -0.00035 2.03341 R9 2.02959 -0.00002 0.00000 0.00011 0.00011 2.02970 R10 2.62511 0.00048 0.00000 0.00105 0.00104 2.62615 R11 2.02992 0.00000 0.00000 0.00005 0.00005 2.02997 R12 2.03419 -0.00043 0.00000 -0.00088 -0.00088 2.03331 R13 2.62511 0.00048 0.00000 0.00105 0.00104 2.62615 R14 2.03265 0.00011 0.00000 0.00027 0.00027 2.03292 R15 2.02992 0.00000 0.00000 0.00005 0.00005 2.02997 R16 2.03419 -0.00043 0.00000 -0.00088 -0.00088 2.03331 A1 1.00979 -0.00060 0.00000 -0.00369 -0.00373 1.00606 A2 2.06850 0.00056 0.00000 0.01006 0.01007 2.07857 A3 2.08366 -0.00038 0.00000 -0.00842 -0.00842 2.07524 A4 2.45009 -0.00008 0.00000 0.00240 0.00241 2.45249 A5 1.69705 0.00033 0.00000 -0.00211 -0.00212 1.69493 A6 1.98780 -0.00013 0.00000 -0.00125 -0.00124 1.98656 A7 2.11189 -0.00034 0.00000 -0.00702 -0.00703 2.10486 A8 2.05886 0.00020 0.00000 0.00398 0.00398 2.06284 A9 2.05886 0.00020 0.00000 0.00398 0.00398 2.06284 A10 1.00979 -0.00060 0.00000 -0.00369 -0.00373 1.00606 A11 2.06850 0.00056 0.00000 0.01006 0.01007 2.07857 A12 2.08366 -0.00038 0.00000 -0.00842 -0.00842 2.07524 A13 2.45009 -0.00008 0.00000 0.00240 0.00241 2.45249 A14 1.69705 0.00033 0.00000 -0.00211 -0.00212 1.69493 A15 1.98780 -0.00013 0.00000 -0.00125 -0.00124 1.98656 A16 1.00873 -0.00058 0.00000 -0.00198 -0.00196 1.00677 A17 1.69159 0.00033 0.00000 0.00212 0.00210 1.69370 A18 2.45119 0.00007 0.00000 0.00448 0.00446 2.45565 A19 2.07392 -0.00022 0.00000 -0.00012 -0.00012 2.07380 A20 2.07955 0.00051 0.00000 -0.00157 -0.00156 2.07799 A21 1.98832 -0.00026 0.00000 -0.00185 -0.00187 1.98645 A22 2.10010 -0.00026 0.00000 0.00345 0.00342 2.10353 A23 2.06450 0.00017 0.00000 -0.00102 -0.00101 2.06348 A24 2.06450 0.00017 0.00000 -0.00102 -0.00101 2.06348 A25 1.00873 -0.00058 0.00000 -0.00198 -0.00196 1.00677 A26 1.69159 0.00033 0.00000 0.00211 0.00210 1.69370 A27 2.45119 0.00007 0.00000 0.00448 0.00446 2.45565 A28 2.07392 -0.00022 0.00000 -0.00012 -0.00012 2.07380 A29 2.07955 0.00051 0.00000 -0.00157 -0.00156 2.07799 A30 1.98832 -0.00026 0.00000 -0.00185 -0.00187 1.98645 D1 0.75723 0.00051 0.00000 0.00881 0.00879 0.76602 D2 -2.03157 0.00028 0.00000 0.00497 0.00496 -2.02661 D3 3.09497 0.00013 0.00000 0.00760 0.00759 3.10256 D4 0.30616 -0.00010 0.00000 0.00376 0.00376 0.30992 D5 -0.62935 0.00018 0.00000 0.00797 0.00796 -0.62139 D6 2.86503 -0.00005 0.00000 0.00413 0.00413 2.86916 D7 -3.13019 -0.00009 0.00000 -0.01113 -0.01115 -3.14133 D8 1.06142 0.00026 0.00000 -0.01004 -0.01005 1.05138 D9 -1.41750 0.00006 0.00000 -0.01802 -0.01803 -1.43553 D10 1.45671 -0.00036 0.00000 -0.02228 -0.02228 1.43442 D11 -0.63487 -0.00002 0.00000 -0.02119 -0.02118 -0.65605 D12 -3.11379 -0.00021 0.00000 -0.02917 -0.02916 3.14023 D13 -1.03070 -0.00064 0.00000 -0.01906 -0.01906 -1.04977 D14 -3.12228 -0.00029 0.00000 -0.01797 -0.01797 -3.14024 D15 0.68199 -0.00048 0.00000 -0.02594 -0.02595 0.65604 D16 -0.75723 -0.00051 0.00000 -0.00881 -0.00879 -0.76602 D17 -3.09497 -0.00013 0.00000 -0.00760 -0.00759 -3.10256 D18 0.62935 -0.00018 0.00000 -0.00797 -0.00796 0.62139 D19 2.03157 -0.00028 0.00000 -0.00496 -0.00496 2.02661 D20 -0.30616 0.00010 0.00000 -0.00376 -0.00376 -0.30992 D21 -2.86503 0.00005 0.00000 -0.00413 -0.00413 -2.86916 D22 3.13019 0.00009 0.00000 0.01113 0.01115 3.14133 D23 -1.06142 -0.00026 0.00000 0.01004 0.01005 -1.05138 D24 1.41750 -0.00006 0.00000 0.01802 0.01803 1.43553 D25 -1.45671 0.00036 0.00000 0.02228 0.02228 -1.43442 D26 0.63487 0.00002 0.00000 0.02119 0.02118 0.65605 D27 3.11379 0.00021 0.00000 0.02917 0.02916 -3.14023 D28 1.03070 0.00064 0.00000 0.01906 0.01906 1.04977 D29 3.12228 0.00029 0.00000 0.01797 0.01797 3.14024 D30 -0.68199 0.00048 0.00000 0.02595 0.02595 -0.65604 D31 0.76471 0.00042 0.00000 0.00056 0.00058 0.76529 D32 -2.02371 0.00016 0.00000 -0.00363 -0.00362 -2.02734 D33 -0.62095 0.00021 0.00000 -0.00106 -0.00105 -0.62200 D34 2.87381 -0.00005 0.00000 -0.00525 -0.00526 2.86855 D35 3.09980 0.00023 0.00000 0.00611 0.00611 3.10591 D36 0.31137 -0.00003 0.00000 0.00191 0.00191 0.31328 D37 -0.76471 -0.00042 0.00000 -0.00056 -0.00058 -0.76529 D38 0.62095 -0.00021 0.00000 0.00106 0.00105 0.62200 D39 -3.09980 -0.00023 0.00000 -0.00611 -0.00611 -3.10591 D40 2.02371 -0.00016 0.00000 0.00363 0.00362 2.02734 D41 -2.87381 0.00005 0.00000 0.00525 0.00526 -2.86855 D42 -0.31137 0.00003 0.00000 -0.00191 -0.00191 -0.31328 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.036533 0.001800 NO RMS Displacement 0.008865 0.001200 NO Predicted change in Energy=-6.967882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508626 0.109661 0.436609 2 6 0 1.122268 -0.475396 -0.762787 3 6 0 0.155477 0.121962 -1.561908 4 6 0 -0.155534 -0.121714 1.561827 5 6 0 -1.123028 0.476270 0.763307 6 6 0 -1.508570 -0.109414 -0.436524 7 1 0 2.233058 -0.392134 1.054058 8 1 0 1.323698 -1.522402 -0.905615 9 1 0 -1.325148 1.523126 0.906601 10 1 0 -1.549831 -1.180956 -0.499979 11 1 0 -2.235552 0.390595 -1.052338 12 1 0 1.550757 1.180926 0.501795 13 1 0 -0.151657 -0.370456 -2.468019 14 1 0 0.116721 1.193963 -1.616187 15 1 0 -0.118064 -1.193972 1.614653 16 1 0 0.149125 0.368917 2.469683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389286 0.000000 3 C 2.413552 1.389286 0.000000 4 C 2.022147 2.676135 3.148623 0.000000 5 C 2.677076 2.876802 2.677076 1.389699 0.000000 6 C 3.148623 2.676135 2.022147 2.413352 1.389699 7 H 1.076032 2.131130 3.379929 2.456894 3.478790 8 H 2.121178 1.075730 2.121178 3.199738 3.573018 9 H 3.201413 3.573624 3.201413 2.121984 1.075775 10 H 3.449210 2.776148 2.394445 2.705014 2.127076 11 H 4.039153 3.479761 2.459441 3.379763 2.131107 12 H 1.074073 2.127481 2.706858 2.394153 2.777419 13 H 3.379929 2.131130 1.076032 4.037518 3.478790 14 H 2.706858 2.127481 1.074073 3.450348 2.777419 15 H 2.394445 2.776148 3.449210 1.074212 2.127076 16 H 2.459441 3.479761 4.039153 1.075983 2.131107 6 7 8 9 10 6 C 0.000000 7 H 4.037518 0.000000 8 H 3.199738 2.438188 0.000000 9 H 2.121984 4.043611 4.424449 0.000000 10 H 1.074212 4.165035 2.922035 3.056306 0.000000 11 H 1.075983 5.001805 4.043433 2.439038 1.801413 12 H 3.450348 1.801402 3.056198 2.924345 4.024386 13 H 2.456894 4.253512 2.438188 4.043611 2.546563 14 H 2.394153 3.758297 3.056198 2.924345 3.108626 15 H 2.705014 2.546563 2.922035 3.056306 2.553780 16 H 3.379763 2.631724 4.043433 2.439038 3.755989 11 12 13 14 15 11 H 0.000000 12 H 4.168464 0.000000 13 H 2.631724 3.758297 0.000000 14 H 2.548826 2.557827 1.801402 0.000000 15 H 3.755989 3.108626 4.165035 4.024386 0.000000 16 H 4.253445 2.548826 5.001805 4.168464 1.801413 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 0.000037 -1.011372 -1.206776 2 6 0 0.627706 -1.293930 0.000000 3 6 0 0.000037 -1.011372 1.206776 4 6 0 0.000037 1.010775 -1.206676 5 6 0 -0.628359 1.294175 0.000000 6 6 0 0.000037 1.010775 1.206676 7 1 0 0.522914 -1.206516 -2.126756 8 1 0 1.696097 -1.419377 0.000000 9 1 0 -1.696695 1.420466 0.000000 10 1 0 1.065072 1.132025 1.276890 11 1 0 -0.521411 1.209132 2.126722 12 1 0 -1.064761 -1.132342 -1.278913 13 1 0 0.522914 -1.206516 2.126756 14 1 0 -1.064761 -1.132342 1.278913 15 1 0 1.065072 1.132025 -1.276890 16 1 0 -0.521411 1.209132 -2.126722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5865898 4.0330723 2.4706835 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 231.7104281077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.619316554 A.U. after 11 cycles Convg = 0.3714D-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 -0.000492982 -0.000253392 0.000046502 2 6 0.000699450 0.000096005 -0.000472990 3 6 -0.000227694 -0.000255803 0.000438316 4 6 -0.000402152 0.000292994 -0.000526660 5 6 -0.000400431 -0.000416368 0.000268559 6 6 0.000341325 0.000286235 0.000571409 7 1 0.000060597 -0.000036051 -0.000228681 8 1 -0.000140523 -0.000124876 0.000094376 9 1 0.000133687 0.000065800 -0.000090111 10 1 0.000080613 -0.000018646 -0.000116491 11 1 0.000072702 0.000097142 0.000028572 12 1 -0.000057725 0.000113061 0.000021228 13 1 0.000234621 -0.000037633 0.000028342 14 1 -0.000040500 0.000112905 0.000046668 15 1 0.000137988 -0.000019168 -0.000031752 16 1 0.000001024 0.000097794 -0.000077291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699450 RMS 0.000253756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000567905 RMS 0.000146212 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 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00537 0.00814 0.01420 0.01674 0.02123 Eigenvalues --- 0.02179 0.02327 0.02494 0.02610 0.03078 Eigenvalues --- 0.03694 0.03747 0.03784 0.04476 0.06375 Eigenvalues --- 0.08492 0.09050 0.09159 0.11100 0.11724 Eigenvalues --- 0.11941 0.12601 0.14744 0.15043 0.15055 Eigenvalues --- 0.17152 0.18118 0.31409 0.36030 0.36030 Eigenvalues --- 0.36032 0.36063 0.36063 0.36064 0.36110 Eigenvalues --- 0.36277 0.36371 0.36445 0.43442 0.45667 Eigenvalues --- 0.46170 0.510671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D30 D11 1 0.27002 0.27002 0.23231 0.23231 0.23176 D26 D9 D24 D10 D25 1 0.23176 0.23021 0.23021 0.22966 0.22966 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9687 Tangent TS vect // Eig F Eigenval 1 R1 0.03258 -0.00508 0.00000 0.01420 2 R2 -0.65879 0.63150 -0.00004 0.00814 3 R3 0.00172 0.00000 0.00000 0.00537 4 R4 0.00143 0.00000 0.00012 0.01674 5 R5 -0.03258 0.00508 0.00000 0.02123 6 R6 0.00000 0.00000 -0.00003 0.02179 7 R7 0.65879 -0.63150 0.00000 0.02327 8 R8 -0.00172 0.00000 0.00020 0.02494 9 R9 -0.00143 0.00000 0.00001 0.02610 10 R10 -0.03257 0.00508 -0.00007 0.03078 11 R11 -0.00143 0.00000 0.00000 0.03694 12 R12 -0.00172 0.00000 0.00000 0.03747 13 R13 0.03257 -0.00508 -0.00026 0.03784 14 R14 0.00000 0.00000 -0.00001 0.04476 15 R15 0.00143 0.00000 0.00000 0.06375 16 R16 0.00172 0.00000 0.00000 0.08492 17 A1 0.07334 -0.07421 -0.00031 0.09050 18 A2 -0.00235 -0.02140 -0.00039 0.09159 19 A3 -0.01433 0.00050 0.00000 0.11100 20 A4 -0.01720 0.02442 0.00017 0.11724 21 A5 0.00890 0.01556 0.00000 0.11941 22 A6 -0.01563 0.02010 -0.00007 0.12601 23 A7 0.00000 0.00000 -0.00026 0.14744 24 A8 0.00821 0.00103 0.00000 0.15043 25 A9 -0.00821 -0.00103 0.00000 0.15055 26 A10 -0.07334 0.07421 -0.00054 0.17152 27 A11 0.00235 0.02140 0.00000 0.18118 28 A12 0.01433 -0.00050 0.00001 0.31409 29 A13 0.01720 -0.02442 0.00000 0.36030 30 A14 -0.00890 -0.01556 0.00000 0.36030 31 A15 0.01563 -0.02010 -0.00004 0.36032 32 A16 -0.07321 0.07446 0.00000 0.36063 33 A17 -0.00905 -0.01578 0.00000 0.36063 34 A18 0.01715 -0.02477 -0.00003 0.36064 35 A19 0.01433 -0.00024 0.00015 0.36110 36 A20 0.00256 0.02200 -0.00014 0.36277 37 A21 0.01565 -0.02028 -0.00005 0.36371 38 A22 0.00000 0.00000 0.00007 0.36445 39 A23 -0.00821 -0.00105 0.00000 0.43442 40 A24 0.00821 0.00105 0.00000 0.45667 41 A25 0.07321 -0.07446 -0.00079 0.46170 42 A26 0.00905 0.01578 -0.00065 0.51067 43 A27 -0.01715 0.02477 0.000001000.00000 44 A28 -0.01433 0.00024 0.000001000.00000 45 A29 -0.00256 -0.02200 0.000001000.00000 46 A30 -0.01565 0.02028 0.000001000.00000 47 D1 0.06183 -0.05640 0.000001000.00000 48 D2 0.06343 -0.05620 0.000001000.00000 49 D3 0.05402 -0.03193 0.000001000.00000 50 D4 0.05562 -0.03173 0.000001000.00000 51 D5 -0.01082 -0.02688 0.000001000.00000 52 D6 -0.00922 -0.02668 0.000001000.00000 53 D7 -0.00004 0.00072 0.000001000.00000 54 D8 0.03924 -0.00553 0.000001000.00000 55 D9 0.08780 -0.13264 0.000001000.00000 56 D10 -0.08778 0.13187 0.000001000.00000 57 D11 -0.04850 0.12562 0.000001000.00000 58 D12 0.00006 -0.00149 0.000001000.00000 59 D13 -0.03926 0.00737 0.000001000.00000 60 D14 0.00002 0.00111 0.000001000.00000 61 D15 0.04858 -0.12600 0.000001000.00000 62 D16 0.06183 -0.05640 0.000001000.00000 63 D17 0.05402 -0.03193 0.000001000.00000 64 D18 -0.01082 -0.02688 0.000001000.00000 65 D19 0.06343 -0.05620 0.000001000.00000 66 D20 0.05562 -0.03173 0.000001000.00000 67 D21 -0.00922 -0.02668 0.000001000.00000 68 D22 -0.00004 0.00072 0.000001000.00000 69 D23 0.03924 -0.00553 0.000001000.00000 70 D24 0.08780 -0.13264 0.000001000.00000 71 D25 -0.08778 0.13187 0.000001000.00000 72 D26 -0.04850 0.12562 0.000001000.00000 73 D27 0.00006 -0.00149 0.000001000.00000 74 D28 -0.03926 0.00737 0.000001000.00000 75 D29 0.00002 0.00111 0.000001000.00000 76 D30 0.04858 -0.12600 0.000001000.00000 77 D31 -0.06185 0.05717 0.000001000.00000 78 D32 -0.06345 0.05697 0.000001000.00000 79 D33 0.01073 0.02810 0.000001000.00000 80 D34 0.00913 0.02790 0.000001000.00000 81 D35 -0.05402 0.03204 0.000001000.00000 82 D36 -0.05562 0.03183 0.000001000.00000 83 D37 -0.06185 0.05717 0.000001000.00000 84 D38 0.01073 0.02810 0.000001000.00000 85 D39 -0.05402 0.03204 0.000001000.00000 86 D40 -0.06345 0.05697 0.000001000.00000 87 D41 0.00913 0.02790 0.000001000.00000 88 D42 -0.05562 0.03183 0.000001000.00000 RFO step: Lambda0=1.419547505D-02 Lambda=-1.22966907D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145153 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 ClnCor: largest displacement from symmetrization is 9.53D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 -0.00021 0.00000 -0.00017 -0.00017 2.62520 R2 5.95004 -0.00005 0.00000 -0.00405 -0.00405 5.94599 R3 2.03341 -0.00007 0.00000 -0.00014 -0.00014 2.03327 R4 2.02970 0.00011 0.00000 0.00034 0.00034 2.03005 R5 2.62537 -0.00021 0.00000 -0.00017 -0.00017 2.62520 R6 2.03284 0.00008 0.00000 0.00025 0.00025 2.03308 R7 5.95004 -0.00005 0.00000 -0.00405 -0.00405 5.94599 R8 2.03341 -0.00007 0.00000 -0.00014 -0.00014 2.03327 R9 2.02970 0.00011 0.00000 0.00034 0.00034 2.03005 R10 2.62615 -0.00057 0.00000 -0.00133 -0.00133 2.62482 R11 2.02997 0.00002 0.00000 0.00009 0.00009 2.03005 R12 2.03331 -0.00002 0.00000 0.00012 0.00011 2.03343 R13 2.62615 -0.00057 0.00000 -0.00133 -0.00133 2.62482 R14 2.03292 0.00003 0.00000 0.00011 0.00011 2.03303 R15 2.02997 0.00002 0.00000 0.00009 0.00009 2.03005 R16 2.03331 -0.00002 0.00000 0.00012 0.00011 2.03343 A1 1.00606 0.00032 0.00000 0.00139 0.00139 1.00745 A2 2.07857 -0.00024 0.00000 -0.00189 -0.00189 2.07668 A3 2.07524 0.00005 0.00000 -0.00042 -0.00042 2.07483 A4 2.45249 0.00007 0.00000 0.00191 0.00192 2.45441 A5 1.69493 -0.00017 0.00000 -0.00031 -0.00031 1.69462 A6 1.98656 0.00009 0.00000 0.00012 0.00012 1.98667 A7 2.10486 -0.00005 0.00000 -0.00158 -0.00158 2.10328 A8 2.06284 0.00000 0.00000 0.00027 0.00026 2.06310 A9 2.06284 0.00000 0.00000 0.00027 0.00026 2.06310 A10 1.00606 0.00032 0.00000 0.00139 0.00139 1.00745 A11 2.07857 -0.00024 0.00000 -0.00189 -0.00189 2.07668 A12 2.07524 0.00005 0.00000 -0.00042 -0.00042 2.07483 A13 2.45249 0.00007 0.00000 0.00191 0.00192 2.45441 A14 1.69493 -0.00017 0.00000 -0.00031 -0.00031 1.69462 A15 1.98656 0.00009 0.00000 0.00012 0.00012 1.98667 A16 1.00677 0.00027 0.00000 0.00180 0.00180 1.00857 A17 1.69370 -0.00010 0.00000 -0.00053 -0.00053 1.69317 A18 2.45565 -0.00006 0.00000 -0.00010 -0.00010 2.45555 A19 2.07380 0.00010 0.00000 0.00097 0.00097 2.07476 A20 2.07799 -0.00022 0.00000 -0.00158 -0.00158 2.07641 A21 1.98645 0.00009 0.00000 0.00029 0.00029 1.98674 A22 2.10353 0.00003 0.00000 -0.00088 -0.00088 2.10265 A23 2.06348 -0.00004 0.00000 -0.00017 -0.00018 2.06331 A24 2.06348 -0.00004 0.00000 -0.00017 -0.00018 2.06331 A25 1.00677 0.00027 0.00000 0.00180 0.00180 1.00857 A26 1.69370 -0.00010 0.00000 -0.00053 -0.00053 1.69317 A27 2.45565 -0.00006 0.00000 -0.00010 -0.00010 2.45555 A28 2.07380 0.00010 0.00000 0.00097 0.00097 2.07476 A29 2.07799 -0.00022 0.00000 -0.00158 -0.00158 2.07641 A30 1.98645 0.00009 0.00000 0.00029 0.00029 1.98674 D1 0.76602 -0.00020 0.00000 -0.00200 -0.00200 0.76402 D2 -2.02661 -0.00003 0.00000 0.00128 0.00128 -2.02533 D3 3.10256 0.00002 0.00000 0.00116 0.00116 3.10372 D4 0.30992 0.00019 0.00000 0.00445 0.00445 0.31437 D5 -0.62139 -0.00014 0.00000 -0.00284 -0.00284 -0.62423 D6 2.86916 0.00002 0.00000 0.00044 0.00045 2.86961 D7 -3.14133 -0.00001 0.00000 -0.00110 -0.00110 3.14075 D8 1.05138 -0.00014 0.00000 -0.00222 -0.00222 1.04916 D9 -1.43553 -0.00003 0.00000 -0.00159 -0.00159 -1.43712 D10 1.43442 0.00007 0.00000 0.00132 0.00132 1.43574 D11 -0.65605 -0.00007 0.00000 0.00021 0.00021 -0.65585 D12 3.14023 0.00004 0.00000 0.00083 0.00083 3.14106 D13 -1.04977 0.00010 0.00000 -0.00171 -0.00171 -1.05148 D14 -3.14024 -0.00004 0.00000 -0.00282 -0.00282 3.14012 D15 0.65604 0.00007 0.00000 -0.00220 -0.00220 0.65384 D16 -0.76602 0.00020 0.00000 0.00200 0.00200 -0.76402 D17 -3.10256 -0.00002 0.00000 -0.00116 -0.00116 -3.10372 D18 0.62139 0.00014 0.00000 0.00284 0.00284 0.62423 D19 2.02661 0.00003 0.00000 -0.00128 -0.00128 2.02533 D20 -0.30992 -0.00019 0.00000 -0.00445 -0.00445 -0.31437 D21 -2.86916 -0.00002 0.00000 -0.00044 -0.00045 -2.86961 D22 3.14133 0.00001 0.00000 0.00110 0.00110 -3.14075 D23 -1.05138 0.00014 0.00000 0.00222 0.00222 -1.04916 D24 1.43553 0.00003 0.00000 0.00159 0.00159 1.43712 D25 -1.43442 -0.00007 0.00000 -0.00132 -0.00132 -1.43574 D26 0.65605 0.00007 0.00000 -0.00021 -0.00021 0.65585 D27 -3.14023 -0.00004 0.00000 -0.00083 -0.00083 -3.14106 D28 1.04977 -0.00010 0.00000 0.00171 0.00171 1.05148 D29 3.14024 0.00004 0.00000 0.00282 0.00282 -3.14012 D30 -0.65604 -0.00007 0.00000 0.00220 0.00220 -0.65384 D31 0.76529 -0.00014 0.00000 -0.00308 -0.00308 0.76221 D32 -2.02734 0.00002 0.00000 0.00088 0.00088 -2.02646 D33 -0.62200 -0.00010 0.00000 -0.00286 -0.00286 -0.62487 D34 2.86855 0.00006 0.00000 0.00109 0.00109 2.86964 D35 3.10591 -0.00009 0.00000 -0.00237 -0.00237 3.10354 D36 0.31328 0.00007 0.00000 0.00159 0.00159 0.31487 D37 -0.76529 0.00014 0.00000 0.00308 0.00308 -0.76221 D38 0.62200 0.00010 0.00000 0.00286 0.00286 0.62487 D39 -3.10591 0.00009 0.00000 0.00237 0.00237 -3.10354 D40 2.02734 -0.00002 0.00000 -0.00088 -0.00088 2.02646 D41 -2.86855 -0.00006 0.00000 -0.00109 -0.00109 -2.86964 D42 -0.31328 -0.00007 0.00000 -0.00159 -0.00159 -0.31487 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.003881 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-6.145581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507412 0.108980 0.436673 2 6 0 1.122732 -0.476180 -0.763106 3 6 0 0.154964 0.121274 -1.560811 4 6 0 -0.155789 -0.121015 1.560900 5 6 0 -1.124735 0.475758 0.764460 6 6 0 -1.507800 -0.108724 -0.435937 7 1 0 2.233448 -0.392649 1.052243 8 1 0 1.323420 -1.523531 -0.905434 9 1 0 -1.327196 1.522577 0.907985 10 1 0 -1.548287 -1.180211 -0.501569 11 1 0 -2.234833 0.392320 -1.050955 12 1 0 1.549825 1.180453 0.501219 13 1 0 -0.149829 -0.370983 -2.467711 14 1 0 0.116907 1.193479 -1.615113 15 1 0 -0.116010 -1.193231 1.613816 16 1 0 0.148117 0.370658 2.468517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389194 0.000000 3 C 2.412303 1.389194 0.000000 4 C 2.020649 2.676147 3.146482 0.000000 5 C 2.677717 2.879367 2.677717 1.388997 0.000000 6 C 3.146482 2.676147 2.020649 2.411523 1.388997 7 H 1.075958 2.129826 3.378204 2.457839 3.480566 8 H 2.121366 1.075861 2.121366 3.199674 3.574796 9 H 3.202405 3.576272 3.202405 2.121294 1.075835 10 H 3.446681 2.774600 2.391008 2.704575 2.127078 11 H 4.037043 3.479999 2.458566 3.377532 2.129556 12 H 1.074254 2.127290 2.705451 2.392878 2.778339 13 H 3.378204 2.129826 1.075958 4.036363 3.480566 14 H 2.705451 2.127290 1.074254 3.448089 2.778339 15 H 2.391008 2.774600 3.446681 1.074258 2.127078 16 H 2.458566 3.479999 4.037043 1.076044 2.129556 6 7 8 9 10 6 C 0.000000 7 H 4.036363 0.000000 8 H 3.199674 2.437117 0.000000 9 H 2.121294 4.045626 4.426401 0.000000 10 H 1.074258 4.163665 2.920219 3.056270 0.000000 11 H 1.076044 5.000515 4.043863 2.436951 1.801673 12 H 3.448089 1.801559 3.056381 2.925707 4.022017 13 H 2.457839 4.250948 2.437117 4.045626 2.544848 14 H 2.392878 3.756372 3.056381 2.925707 3.106004 15 H 2.704575 2.544848 2.920219 3.056270 2.554690 16 H 3.377532 2.633832 4.043863 2.436951 3.755582 11 12 13 14 15 11 H 0.000000 12 H 4.165818 0.000000 13 H 2.633832 3.756372 0.000000 14 H 2.547708 2.555833 1.801559 0.000000 15 H 3.755582 3.106004 4.163665 4.022017 0.000000 16 H 4.250365 2.547708 5.000515 4.165818 1.801673 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.000111 -1.010595 -1.206152 2 6 0 0.627669 -1.295113 0.000000 3 6 0 -0.000111 -1.010595 1.206152 4 6 0 -0.000111 1.010054 -1.205762 5 6 0 -0.627407 1.296322 0.000000 6 6 0 -0.000111 1.010054 1.205762 7 1 0 0.522756 -1.208439 -2.125474 8 1 0 1.696225 -1.420275 0.000000 9 1 0 -1.695678 1.423670 0.000000 10 1 0 1.065161 1.128808 1.277345 11 1 0 -0.522526 1.209092 2.125183 12 1 0 -1.065120 -1.131537 -1.277917 13 1 0 0.522756 -1.208439 2.125474 14 1 0 -1.065120 -1.131537 1.277917 15 1 0 1.065161 1.128808 -1.277345 16 1 0 -0.522526 1.209092 -2.125183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924307 4.0324483 2.4715610 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 231.7644377299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.619321000 A.U. after 10 cycles Convg = 0.3791D-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 -0.000029413 0.000027392 0.000001265 2 6 0.000187037 0.000120174 -0.000125899 3 6 -0.000011940 0.000027233 0.000027071 4 6 0.000163666 -0.000096779 0.000318495 5 6 0.000030395 0.000081633 -0.000020077 6 6 -0.000235490 -0.000093151 -0.000271033 7 1 -0.000014593 0.000007127 0.000069576 8 1 -0.000068559 -0.000001006 0.000046413 9 1 0.000054582 0.000008451 -0.000036904 10 1 -0.000075832 0.000033892 0.000016659 11 1 0.000064087 -0.000060643 -0.000084622 12 1 -0.000028083 -0.000017266 0.000015010 13 1 -0.000069978 0.000007630 -0.000012224 14 1 -0.000024464 -0.000017299 0.000020356 15 1 -0.000043434 0.000033598 0.000064509 16 1 0.000102021 -0.000060988 -0.000028595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318495 RMS 0.000093545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000385451 RMS 0.000082318 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 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00648 0.01347 0.01420 0.02121 Eigenvalues --- 0.02131 0.02191 0.02328 0.02905 0.03051 Eigenvalues --- 0.03598 0.03698 0.03750 0.04510 0.06383 Eigenvalues --- 0.08489 0.08955 0.09262 0.11089 0.11706 Eigenvalues --- 0.11931 0.12596 0.15022 0.15037 0.15625 Eigenvalues --- 0.17172 0.18125 0.31439 0.36030 0.36030 Eigenvalues --- 0.36034 0.36063 0.36063 0.36066 0.36144 Eigenvalues --- 0.36246 0.36371 0.36456 0.43442 0.45667 Eigenvalues --- 0.47785 0.520921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D30 D15 D26 1 0.27025 0.27025 0.23216 0.23216 0.23204 D11 D24 D9 D25 D10 1 0.23204 0.23005 0.23005 0.22990 0.22990 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.9682 Tangent TS vect // Eig F Eigenval 1 R1 0.03260 -0.00509 0.00000 0.01420 2 R2 -0.65880 0.63099 -0.00003 0.00648 3 R3 0.00172 0.00000 0.00006 0.01347 4 R4 0.00143 0.00000 0.00000 0.00538 5 R5 -0.03260 0.00509 0.00000 0.02121 6 R6 0.00000 0.00000 0.00008 0.02131 7 R7 0.65880 -0.63099 0.00001 0.02191 8 R8 -0.00172 0.00000 0.00000 0.02328 9 R9 -0.00143 0.00000 -0.00012 0.02905 10 R10 -0.03251 0.00511 0.00002 0.03051 11 R11 -0.00143 0.00000 0.00000 0.03598 12 R12 -0.00172 0.00000 0.00000 0.03698 13 R13 0.03251 -0.00511 0.00000 0.03750 14 R14 0.00000 0.00000 0.00002 0.04510 15 R15 0.00143 0.00000 0.00000 0.06383 16 R16 0.00172 0.00000 0.00000 0.08489 17 A1 0.07340 -0.07439 -0.00005 0.08955 18 A2 -0.00259 -0.02193 0.00010 0.09262 19 A3 -0.01439 0.00027 0.00000 0.11089 20 A4 -0.01708 0.02467 0.00002 0.11706 21 A5 0.00891 0.01577 0.00000 0.11931 22 A6 -0.01562 0.02023 -0.00003 0.12596 23 A7 0.00000 0.00000 0.00000 0.15022 24 A8 0.00837 0.00105 0.00000 0.15037 25 A9 -0.00837 -0.00105 -0.00035 0.15625 26 A10 -0.07340 0.07439 0.00005 0.17172 27 A11 0.00259 0.02193 0.00000 0.18125 28 A12 0.01439 -0.00027 0.00004 0.31439 29 A13 0.01708 -0.02467 0.00000 0.36030 30 A14 -0.00891 -0.01577 0.00000 0.36030 31 A15 0.01562 -0.02023 -0.00003 0.36034 32 A16 -0.07330 0.07433 0.00000 0.36063 33 A17 -0.00892 -0.01579 0.00000 0.36063 34 A18 0.01706 -0.02464 0.00001 0.36066 35 A19 0.01439 -0.00026 -0.00006 0.36144 36 A20 0.00258 0.02188 0.00001 0.36246 37 A21 0.01565 -0.02025 0.00001 0.36371 38 A22 0.00000 0.00000 -0.00003 0.36456 39 A23 -0.00840 -0.00105 0.00000 0.43442 40 A24 0.00840 0.00105 0.00000 0.45667 41 A25 0.07330 -0.07433 0.00052 0.47785 42 A26 0.00892 0.01579 0.00039 0.52092 43 A27 -0.01706 0.02464 0.000001000.00000 44 A28 -0.01439 0.00026 0.000001000.00000 45 A29 -0.00258 -0.02188 0.000001000.00000 46 A30 -0.01565 0.02025 0.000001000.00000 47 D1 0.06173 -0.05661 0.000001000.00000 48 D2 0.06338 -0.05640 0.000001000.00000 49 D3 0.05396 -0.03153 0.000001000.00000 50 D4 0.05561 -0.03132 0.000001000.00000 51 D5 -0.01086 -0.02751 0.000001000.00000 52 D6 -0.00921 -0.02731 0.000001000.00000 53 D7 -0.00003 0.00011 0.000001000.00000 54 D8 0.03921 -0.00617 0.000001000.00000 55 D9 0.08783 -0.13280 0.000001000.00000 56 D10 -0.08784 0.13299 0.000001000.00000 57 D11 -0.04861 0.12671 0.000001000.00000 58 D12 0.00002 0.00008 0.000001000.00000 59 D13 -0.03922 0.00632 0.000001000.00000 60 D14 0.00002 0.00004 0.000001000.00000 61 D15 0.04864 -0.12659 0.000001000.00000 62 D16 0.06173 -0.05661 0.000001000.00000 63 D17 0.05396 -0.03153 0.000001000.00000 64 D18 -0.01086 -0.02751 0.000001000.00000 65 D19 0.06338 -0.05640 0.000001000.00000 66 D20 0.05561 -0.03132 0.000001000.00000 67 D21 -0.00921 -0.02731 0.000001000.00000 68 D22 -0.00003 0.00011 0.000001000.00000 69 D23 0.03921 -0.00617 0.000001000.00000 70 D24 0.08783 -0.13280 0.000001000.00000 71 D25 -0.08784 0.13299 0.000001000.00000 72 D26 -0.04861 0.12671 0.000001000.00000 73 D27 0.00002 0.00008 0.000001000.00000 74 D28 -0.03922 0.00632 0.000001000.00000 75 D29 0.00002 0.00004 0.000001000.00000 76 D30 0.04864 -0.12659 0.000001000.00000 77 D31 -0.06169 0.05665 0.000001000.00000 78 D32 -0.06335 0.05644 0.000001000.00000 79 D33 0.01084 0.02758 0.000001000.00000 80 D34 0.00918 0.02737 0.000001000.00000 81 D35 -0.05395 0.03171 0.000001000.00000 82 D36 -0.05561 0.03150 0.000001000.00000 83 D37 -0.06169 0.05665 0.000001000.00000 84 D38 0.01084 0.02758 0.000001000.00000 85 D39 -0.05395 0.03171 0.000001000.00000 86 D40 -0.06335 0.05644 0.000001000.00000 87 D41 0.00918 0.02737 0.000001000.00000 88 D42 -0.05561 0.03150 0.000001000.00000 RFO step: Lambda0=1.419678376D-02 Lambda=-3.03276636D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100610 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 2.46D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62520 0.00004 0.00000 0.00014 0.00014 2.62534 R2 5.94599 -0.00003 0.00000 -0.00102 -0.00102 5.94497 R3 2.03327 0.00003 0.00000 0.00009 0.00009 2.03336 R4 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R5 2.62520 0.00004 0.00000 0.00014 0.00014 2.62534 R6 2.03308 -0.00002 0.00000 -0.00007 -0.00007 2.03302 R7 5.94599 -0.00003 0.00000 -0.00102 -0.00102 5.94497 R8 2.03327 0.00003 0.00000 0.00009 0.00009 2.03336 R9 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R10 2.62482 0.00039 0.00000 0.00099 0.00099 2.62582 R11 2.03005 -0.00003 0.00000 -0.00008 -0.00008 2.02997 R12 2.03343 -0.00002 0.00000 -0.00001 -0.00001 2.03341 R13 2.62482 0.00039 0.00000 0.00099 0.00099 2.62582 R14 2.03303 -0.00001 0.00000 -0.00003 -0.00003 2.03300 R15 2.03005 -0.00003 0.00000 -0.00008 -0.00008 2.02997 R16 2.03343 -0.00002 0.00000 -0.00001 -0.00001 2.03341 A1 1.00745 -0.00008 0.00000 0.00037 0.00037 1.00782 A2 2.07668 0.00007 0.00000 0.00041 0.00041 2.07708 A3 2.07483 -0.00003 0.00000 -0.00063 -0.00063 2.07420 A4 2.45441 0.00001 0.00000 0.00031 0.00031 2.45472 A5 1.69462 0.00000 0.00000 0.00000 0.00000 1.69462 A6 1.98667 -0.00001 0.00000 -0.00028 -0.00028 1.98640 A7 2.10328 -0.00008 0.00000 -0.00079 -0.00079 2.10249 A8 2.06310 0.00003 0.00000 -0.00016 -0.00016 2.06294 A9 2.06310 0.00003 0.00000 -0.00016 -0.00016 2.06294 A10 1.00745 -0.00008 0.00000 0.00037 0.00037 1.00782 A11 2.07668 0.00007 0.00000 0.00041 0.00041 2.07708 A12 2.07483 -0.00003 0.00000 -0.00063 -0.00063 2.07420 A13 2.45441 0.00001 0.00000 0.00031 0.00031 2.45472 A14 1.69462 0.00000 0.00000 0.00000 0.00000 1.69462 A15 1.98667 -0.00001 0.00000 -0.00028 -0.00028 1.98640 A16 1.00857 -0.00019 0.00000 -0.00067 -0.00067 1.00790 A17 1.69317 0.00013 0.00000 0.00129 0.00129 1.69446 A18 2.45555 -0.00004 0.00000 -0.00038 -0.00038 2.45517 A19 2.07476 -0.00001 0.00000 -0.00048 -0.00048 2.07428 A20 2.07641 0.00014 0.00000 0.00053 0.00053 2.07694 A21 1.98674 -0.00007 0.00000 -0.00047 -0.00047 1.98627 A22 2.10265 0.00009 0.00000 0.00051 0.00051 2.10316 A23 2.06331 -0.00004 0.00000 -0.00052 -0.00052 2.06279 A24 2.06331 -0.00004 0.00000 -0.00052 -0.00052 2.06279 A25 1.00857 -0.00019 0.00000 -0.00067 -0.00067 1.00790 A26 1.69317 0.00013 0.00000 0.00129 0.00129 1.69446 A27 2.45555 -0.00004 0.00000 -0.00038 -0.00038 2.45517 A28 2.07476 -0.00001 0.00000 -0.00048 -0.00048 2.07428 A29 2.07641 0.00014 0.00000 0.00053 0.00053 2.07694 A30 1.98674 -0.00007 0.00000 -0.00047 -0.00047 1.98627 D1 0.76402 -0.00005 0.00000 -0.00124 -0.00124 0.76278 D2 -2.02533 0.00002 0.00000 0.00230 0.00230 -2.02303 D3 3.10372 -0.00008 0.00000 -0.00095 -0.00095 3.10277 D4 0.31437 0.00000 0.00000 0.00259 0.00259 0.31696 D5 -0.62423 -0.00002 0.00000 -0.00195 -0.00195 -0.62618 D6 2.86961 0.00006 0.00000 0.00159 0.00159 2.87120 D7 3.14075 0.00000 0.00000 0.00017 0.00017 3.14092 D8 1.04916 0.00006 0.00000 0.00144 0.00144 1.05060 D9 -1.43712 0.00002 0.00000 0.00045 0.00045 -1.43667 D10 1.43574 -0.00003 0.00000 -0.00077 -0.00077 1.43497 D11 -0.65585 0.00003 0.00000 0.00050 0.00050 -0.65535 D12 3.14106 -0.00001 0.00000 -0.00049 -0.00049 3.14057 D13 -1.05148 -0.00001 0.00000 -0.00066 -0.00066 -1.05214 D14 3.14012 0.00004 0.00000 0.00061 0.00061 3.14073 D15 0.65384 0.00001 0.00000 -0.00038 -0.00038 0.65346 D16 -0.76402 0.00005 0.00000 0.00124 0.00124 -0.76278 D17 -3.10372 0.00008 0.00000 0.00095 0.00095 -3.10277 D18 0.62423 0.00002 0.00000 0.00195 0.00195 0.62618 D19 2.02533 -0.00002 0.00000 -0.00230 -0.00230 2.02303 D20 -0.31437 0.00000 0.00000 -0.00259 -0.00259 -0.31696 D21 -2.86961 -0.00006 0.00000 -0.00159 -0.00159 -2.87120 D22 -3.14075 0.00000 0.00000 -0.00017 -0.00017 -3.14092 D23 -1.04916 -0.00006 0.00000 -0.00144 -0.00144 -1.05060 D24 1.43712 -0.00002 0.00000 -0.00045 -0.00045 1.43667 D25 -1.43574 0.00003 0.00000 0.00077 0.00077 -1.43497 D26 0.65585 -0.00003 0.00000 -0.00050 -0.00050 0.65535 D27 -3.14106 0.00001 0.00000 0.00049 0.00049 -3.14057 D28 1.05148 0.00001 0.00000 0.00066 0.00066 1.05214 D29 -3.14012 -0.00004 0.00000 -0.00061 -0.00061 -3.14073 D30 -0.65384 -0.00001 0.00000 0.00038 0.00038 -0.65346 D31 0.76221 0.00009 0.00000 0.00010 0.00010 0.76231 D32 -2.02646 0.00008 0.00000 0.00190 0.00190 -2.02457 D33 -0.62487 0.00003 0.00000 -0.00155 -0.00155 -0.62642 D34 2.86964 0.00002 0.00000 0.00024 0.00024 2.86989 D35 3.10354 -0.00004 0.00000 -0.00064 -0.00064 3.10290 D36 0.31487 -0.00005 0.00000 0.00115 0.00115 0.31602 D37 -0.76221 -0.00009 0.00000 -0.00010 -0.00010 -0.76231 D38 0.62487 -0.00003 0.00000 0.00155 0.00155 0.62642 D39 -3.10354 0.00004 0.00000 0.00064 0.00064 -3.10290 D40 2.02646 -0.00008 0.00000 -0.00190 -0.00190 2.02457 D41 -2.86964 -0.00002 0.00000 -0.00024 -0.00024 -2.86989 D42 -0.31487 0.00005 0.00000 -0.00115 -0.00115 -0.31602 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003741 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-1.515834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506672 0.109215 0.436926 2 6 0 1.123149 -0.475793 -0.763386 3 6 0 0.154455 0.121507 -1.560215 4 6 0 -0.154874 -0.121471 1.561040 5 6 0 -1.124166 0.475257 0.764071 6 6 0 -1.507593 -0.109174 -0.436842 7 1 0 2.232716 -0.391809 1.053065 8 1 0 1.322592 -1.523459 -0.904873 9 1 0 -1.325217 1.522462 0.906644 10 1 0 -1.549438 -1.180609 -0.501753 11 1 0 -2.234175 0.391932 -1.052329 12 1 0 1.548935 1.180707 0.500999 13 1 0 -0.150860 -0.370140 -2.467331 14 1 0 0.116783 1.193727 -1.614203 15 1 0 -0.116269 -1.193638 1.614949 16 1 0 0.149635 0.370262 2.468412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 C 2.411890 1.389270 0.000000 4 C 2.019303 2.676162 3.145943 0.000000 5 C 2.676251 2.878897 2.676251 1.389521 0.000000 6 C 3.145943 2.676162 2.019303 2.412785 1.389521 7 H 1.076008 2.130185 3.378150 2.455954 3.479078 8 H 2.121305 1.075826 2.121305 3.198312 3.573075 9 H 3.199609 3.574426 3.199609 2.121428 1.075820 10 H 3.447400 2.776317 2.391464 2.705863 2.127219 11 H 4.036303 3.479664 2.456955 3.378871 2.130346 12 H 1.074239 2.126959 2.704642 2.392138 2.777110 13 H 3.378150 2.130185 1.076008 4.036040 3.479078 14 H 2.704642 2.126959 1.074239 3.447565 2.777110 15 H 2.391464 2.776317 3.447400 1.074215 2.127219 16 H 2.456955 3.479664 4.036303 1.076036 2.130346 6 7 8 9 10 6 C 0.000000 7 H 4.036040 0.000000 8 H 3.198312 2.437720 0.000000 9 H 2.121428 4.042866 4.423813 0.000000 10 H 1.074215 4.164655 2.920378 3.056215 0.000000 11 H 1.076036 5.000005 4.042408 2.437596 1.801357 12 H 3.447565 1.801427 3.056178 2.922686 4.022592 13 H 2.455954 4.251481 2.437720 4.042866 2.544872 14 H 2.392138 3.755718 3.056178 2.922686 3.106655 15 H 2.705863 2.544872 2.920378 3.056215 2.556281 16 H 3.378871 2.631195 4.042408 2.437596 3.756852 11 12 13 14 15 11 H 0.000000 12 H 4.164963 0.000000 13 H 2.631195 3.755718 0.000000 14 H 2.546679 2.554469 1.801427 0.000000 15 H 3.756852 3.106655 4.164655 4.022592 0.000000 16 H 4.251898 2.546679 5.000005 4.164963 1.801357 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.000079 -1.009766 -1.205945 2 6 0 0.627811 -1.295288 0.000000 3 6 0 -0.000079 -1.009766 1.205945 4 6 0 -0.000079 1.009536 -1.206393 5 6 0 -0.627446 1.295537 0.000000 6 6 0 -0.000079 1.009536 1.206393 7 1 0 0.522232 -1.207151 -2.125741 8 1 0 1.696562 -1.418473 0.000000 9 1 0 -1.695960 1.420703 0.000000 10 1 0 1.064918 1.130250 1.278140 11 1 0 -0.522566 1.207716 2.125949 12 1 0 -1.065037 -1.131297 -1.277234 13 1 0 0.522232 -1.207151 2.125741 14 1 0 -1.065037 -1.131297 1.277234 15 1 0 1.064918 1.130250 -1.278140 16 1 0 -0.522566 1.207716 -2.125949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908819 4.0357642 2.4724327 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 231.7801947812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.619321944 A.U. after 10 cycles Convg = 0.2931D-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 0.000145326 0.000012458 0.000024185 2 6 -0.000061366 -0.000060105 0.000041179 3 6 0.000031583 0.000013492 -0.000143806 4 6 -0.000236388 0.000038855 -0.000081550 5 6 0.000050273 -0.000056180 -0.000034384 6 6 -0.000011844 0.000036814 0.000250088 7 1 0.000003020 0.000001626 -0.000006725 8 1 0.000028246 -0.000009947 -0.000019186 9 1 0.000014783 0.000028024 -0.000009837 10 1 0.000011364 -0.000033241 -0.000030610 11 1 0.000046349 0.000014720 0.000000613 12 1 -0.000020988 0.000015007 0.000052993 13 1 0.000007375 0.000001586 -0.000000293 14 1 -0.000056911 0.000015334 -0.000000063 15 1 0.000032451 -0.000033433 0.000000534 16 1 0.000016727 0.000014990 -0.000043137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250088 RMS 0.000065549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219623 RMS 0.000043183 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 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00732 0.01419 0.01478 0.01880 Eigenvalues --- 0.02121 0.02203 0.02328 0.02837 0.03080 Eigenvalues --- 0.03609 0.03699 0.03753 0.04481 0.06382 Eigenvalues --- 0.08486 0.08831 0.09265 0.11087 0.11635 Eigenvalues --- 0.11929 0.12590 0.15009 0.15025 0.15905 Eigenvalues --- 0.17187 0.18128 0.31435 0.36030 0.36030 Eigenvalues --- 0.36038 0.36063 0.36063 0.36074 0.36148 Eigenvalues --- 0.36254 0.36371 0.36464 0.43442 0.45667 Eigenvalues --- 0.49261 0.524851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D12 D27 D15 D30 D11 1 0.27028 0.27028 0.23213 0.23213 0.23208 D26 D9 D24 D10 D25 1 0.23208 0.23000 0.23000 0.22996 0.22996 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9682 Tangent TS vect // Eig F Eigenval 1 R1 0.03254 -0.00510 0.00000 0.01419 2 R2 -0.65882 0.63105 0.00004 0.00732 3 R3 0.00172 0.00000 0.00000 0.00538 4 R4 0.00143 0.00000 -0.00002 0.01478 5 R5 -0.03254 0.00510 0.00005 0.01880 6 R6 0.00000 0.00000 0.00000 0.02121 7 R7 0.65882 -0.63105 0.00001 0.02203 8 R8 -0.00172 0.00000 0.00000 0.02328 9 R9 -0.00143 0.00000 -0.00002 0.02837 10 R10 -0.03251 0.00510 0.00000 0.03080 11 R11 -0.00143 0.00000 0.00004 0.03609 12 R12 -0.00172 0.00000 0.00000 0.03699 13 R13 0.03251 -0.00510 0.00000 0.03753 14 R14 0.00000 0.00000 0.00004 0.04481 15 R15 0.00143 0.00000 0.00000 0.06382 16 R16 0.00172 0.00000 0.00000 0.08486 17 A1 0.07333 -0.07430 0.00007 0.08831 18 A2 -0.00255 -0.02188 -0.00001 0.09265 19 A3 -0.01443 0.00027 0.00000 0.11087 20 A4 -0.01710 0.02463 0.00009 0.11635 21 A5 0.00899 0.01574 0.00000 0.11929 22 A6 -0.01566 0.02020 -0.00003 0.12590 23 A7 0.00000 0.00000 0.00000 0.15009 24 A8 0.00849 0.00106 0.00000 0.15025 25 A9 -0.00849 -0.00106 0.00008 0.15905 26 A10 -0.07333 0.07430 -0.00001 0.17187 27 A11 0.00255 0.02188 0.00000 0.18128 28 A12 0.01443 -0.00027 0.00001 0.31435 29 A13 0.01710 -0.02463 0.00000 0.36030 30 A14 -0.00899 -0.01574 0.00000 0.36030 31 A15 0.01566 -0.02020 0.00001 0.36038 32 A16 -0.07327 0.07432 0.00000 0.36063 33 A17 -0.00896 -0.01577 0.00000 0.36063 34 A18 0.01705 -0.02465 0.00003 0.36074 35 A19 0.01446 -0.00022 0.00000 0.36148 36 A20 0.00254 0.02191 -0.00006 0.36254 37 A21 0.01566 -0.02022 0.00000 0.36371 38 A22 0.00000 0.00000 0.00001 0.36464 39 A23 -0.00846 -0.00106 0.00000 0.43442 40 A24 0.00846 0.00106 0.00000 0.45667 41 A25 0.07327 -0.07432 -0.00035 0.49261 42 A26 0.00896 0.01577 -0.00007 0.52485 43 A27 -0.01705 0.02465 0.000001000.00000 44 A28 -0.01446 0.00022 0.000001000.00000 45 A29 -0.00254 -0.02191 0.000001000.00000 46 A30 -0.01566 0.02022 0.000001000.00000 47 D1 0.06170 -0.05657 0.000001000.00000 48 D2 0.06339 -0.05636 0.000001000.00000 49 D3 0.05395 -0.03166 0.000001000.00000 50 D4 0.05565 -0.03145 0.000001000.00000 51 D5 -0.01084 -0.02759 0.000001000.00000 52 D6 -0.00914 -0.02737 0.000001000.00000 53 D7 -0.00002 0.00011 0.000001000.00000 54 D8 0.03919 -0.00599 0.000001000.00000 55 D9 0.08781 -0.13277 0.000001000.00000 56 D10 -0.08782 0.13278 0.000001000.00000 57 D11 -0.04861 0.12668 0.000001000.00000 58 D12 0.00000 -0.00010 0.000001000.00000 59 D13 -0.03922 0.00627 0.000001000.00000 60 D14 0.00000 0.00017 0.000001000.00000 61 D15 0.04861 -0.12661 0.000001000.00000 62 D16 0.06170 -0.05657 0.000001000.00000 63 D17 0.05395 -0.03166 0.000001000.00000 64 D18 -0.01084 -0.02759 0.000001000.00000 65 D19 0.06339 -0.05636 0.000001000.00000 66 D20 0.05565 -0.03145 0.000001000.00000 67 D21 -0.00914 -0.02737 0.000001000.00000 68 D22 -0.00002 0.00011 0.000001000.00000 69 D23 0.03919 -0.00599 0.000001000.00000 70 D24 0.08781 -0.13277 0.000001000.00000 71 D25 -0.08782 0.13278 0.000001000.00000 72 D26 -0.04861 0.12668 0.000001000.00000 73 D27 0.00000 -0.00010 0.000001000.00000 74 D28 -0.03922 0.00627 0.000001000.00000 75 D29 0.00000 0.00017 0.000001000.00000 76 D30 0.04861 -0.12661 0.000001000.00000 77 D31 -0.06166 0.05664 0.000001000.00000 78 D32 -0.06334 0.05643 0.000001000.00000 79 D33 0.01085 0.02770 0.000001000.00000 80 D34 0.00917 0.02749 0.000001000.00000 81 D35 -0.05393 0.03165 0.000001000.00000 82 D36 -0.05561 0.03144 0.000001000.00000 83 D37 -0.06166 0.05664 0.000001000.00000 84 D38 0.01085 0.02770 0.000001000.00000 85 D39 -0.05393 0.03165 0.000001000.00000 86 D40 -0.06334 0.05643 0.000001000.00000 87 D41 0.00917 0.02749 0.000001000.00000 88 D42 -0.05561 0.03144 0.000001000.00000 RFO step: Lambda0=1.418984566D-02 Lambda=-9.25706685D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051501 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 1.17D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.00010 0.00000 -0.00003 -0.00003 2.62531 R2 5.94497 0.00005 0.00000 0.00125 0.00125 5.94622 R3 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R4 2.03002 0.00002 0.00000 -0.00001 -0.00001 2.03000 R5 2.62534 0.00010 0.00000 -0.00003 -0.00003 2.62531 R6 2.03302 0.00002 0.00000 0.00004 0.00004 2.03306 R7 5.94497 0.00005 0.00000 0.00125 0.00125 5.94622 R8 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R9 2.03002 0.00002 0.00000 -0.00001 -0.00001 2.03000 R10 2.62582 -0.00022 0.00000 -0.00039 -0.00039 2.62542 R11 2.02997 0.00003 0.00000 0.00003 0.00003 2.03001 R12 2.03341 -0.00002 0.00000 -0.00009 -0.00009 2.03333 R13 2.62582 -0.00022 0.00000 -0.00039 -0.00039 2.62542 R14 2.03300 0.00002 0.00000 0.00003 0.00003 2.03303 R15 2.02997 0.00003 0.00000 0.00003 0.00003 2.03001 R16 2.03341 -0.00002 0.00000 -0.00009 -0.00009 2.03333 A1 1.00782 0.00001 0.00000 -0.00013 -0.00013 1.00769 A2 2.07708 0.00000 0.00000 -0.00015 -0.00015 2.07694 A3 2.07420 0.00001 0.00000 0.00060 0.00060 2.07479 A4 2.45472 0.00000 0.00000 -0.00055 -0.00055 2.45416 A5 1.69462 -0.00001 0.00000 0.00003 0.00003 1.69465 A6 1.98640 -0.00001 0.00000 0.00014 0.00014 1.98653 A7 2.10249 0.00006 0.00000 0.00077 0.00077 2.10326 A8 2.06294 -0.00002 0.00000 -0.00021 -0.00021 2.06273 A9 2.06294 -0.00002 0.00000 -0.00021 -0.00021 2.06273 A10 1.00782 0.00001 0.00000 -0.00013 -0.00013 1.00769 A11 2.07708 0.00000 0.00000 -0.00015 -0.00015 2.07694 A12 2.07420 0.00001 0.00000 0.00060 0.00060 2.07479 A13 2.45472 0.00000 0.00000 -0.00055 -0.00055 2.45416 A14 1.69462 -0.00001 0.00000 0.00003 0.00003 1.69465 A15 1.98640 -0.00001 0.00000 0.00014 0.00014 1.98653 A16 1.00790 0.00004 0.00000 -0.00006 -0.00006 1.00784 A17 1.69446 0.00000 0.00000 -0.00031 -0.00031 1.69415 A18 2.45517 -0.00003 0.00000 -0.00047 -0.00047 2.45470 A19 2.07428 0.00004 0.00000 0.00031 0.00031 2.07459 A20 2.07694 -0.00005 0.00000 0.00016 0.00016 2.07710 A21 1.98627 0.00002 0.00000 0.00022 0.00021 1.98649 A22 2.10316 -0.00002 0.00000 -0.00017 -0.00017 2.10298 A23 2.06279 0.00001 0.00000 0.00015 0.00015 2.06293 A24 2.06279 0.00001 0.00000 0.00015 0.00015 2.06293 A25 1.00790 0.00004 0.00000 -0.00006 -0.00006 1.00784 A26 1.69446 0.00000 0.00000 -0.00031 -0.00031 1.69415 A27 2.45517 -0.00003 0.00000 -0.00047 -0.00047 2.45470 A28 2.07428 0.00004 0.00000 0.00031 0.00031 2.07459 A29 2.07694 -0.00005 0.00000 0.00016 0.00016 2.07710 A30 1.98627 0.00002 0.00000 0.00022 0.00021 1.98649 D1 0.76278 0.00002 0.00000 0.00043 0.00043 0.76320 D2 -2.02303 -0.00001 0.00000 -0.00059 -0.00059 -2.02362 D3 3.10277 0.00002 0.00000 -0.00020 -0.00020 3.10256 D4 0.31696 -0.00001 0.00000 -0.00122 -0.00122 0.31574 D5 -0.62618 0.00003 0.00000 0.00091 0.00091 -0.62527 D6 2.87120 -0.00001 0.00000 -0.00011 -0.00011 2.87109 D7 3.14092 0.00003 0.00000 0.00073 0.00073 -3.14154 D8 1.05060 -0.00001 0.00000 0.00014 0.00014 1.05074 D9 -1.43667 0.00001 0.00000 0.00114 0.00114 -1.43553 D10 1.43497 0.00002 0.00000 0.00085 0.00085 1.43582 D11 -0.65535 -0.00002 0.00000 0.00026 0.00026 -0.65509 D12 3.14057 0.00000 0.00000 0.00127 0.00127 -3.14135 D13 -1.05214 0.00005 0.00000 0.00145 0.00145 -1.05069 D14 3.14073 0.00001 0.00000 0.00086 0.00086 3.14159 D15 0.65346 0.00003 0.00000 0.00186 0.00186 0.65532 D16 -0.76278 -0.00002 0.00000 -0.00043 -0.00043 -0.76320 D17 -3.10277 -0.00002 0.00000 0.00020 0.00020 -3.10256 D18 0.62618 -0.00003 0.00000 -0.00091 -0.00091 0.62527 D19 2.02303 0.00001 0.00000 0.00059 0.00059 2.02362 D20 -0.31696 0.00001 0.00000 0.00122 0.00122 -0.31574 D21 -2.87120 0.00001 0.00000 0.00011 0.00011 -2.87109 D22 -3.14092 -0.00003 0.00000 -0.00073 -0.00073 3.14154 D23 -1.05060 0.00001 0.00000 -0.00014 -0.00014 -1.05074 D24 1.43667 -0.00001 0.00000 -0.00114 -0.00114 1.43553 D25 -1.43497 -0.00002 0.00000 -0.00085 -0.00085 -1.43582 D26 0.65535 0.00002 0.00000 -0.00026 -0.00026 0.65509 D27 -3.14057 0.00000 0.00000 -0.00127 -0.00127 3.14135 D28 1.05214 -0.00005 0.00000 -0.00145 -0.00145 1.05069 D29 -3.14073 -0.00001 0.00000 -0.00086 -0.00086 -3.14159 D30 -0.65346 -0.00003 0.00000 -0.00186 -0.00186 -0.65532 D31 0.76231 0.00000 0.00000 0.00074 0.00074 0.76305 D32 -2.02457 0.00001 0.00000 0.00032 0.00032 -2.02425 D33 -0.62642 0.00000 0.00000 0.00144 0.00144 -0.62498 D34 2.86989 0.00001 0.00000 0.00102 0.00102 2.87090 D35 3.10290 -0.00002 0.00000 0.00011 0.00011 3.10301 D36 0.31602 0.00000 0.00000 -0.00031 -0.00031 0.31571 D37 -0.76231 0.00000 0.00000 -0.00074 -0.00074 -0.76305 D38 0.62642 0.00000 0.00000 -0.00144 -0.00144 0.62498 D39 -3.10290 0.00002 0.00000 -0.00011 -0.00011 -3.10301 D40 2.02457 -0.00001 0.00000 -0.00032 -0.00032 2.02425 D41 -2.86989 -0.00001 0.00000 -0.00102 -0.00102 -2.87090 D42 -0.31602 0.00000 0.00000 0.00031 0.00031 -0.31571 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001947 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-4.628460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507136 0.109231 0.436918 2 6 0 1.123183 -0.475436 -0.763407 3 6 0 0.154635 0.121526 -1.560643 4 6 0 -0.155527 -0.121535 1.561191 5 6 0 -1.124200 0.475543 0.764096 6 6 0 -1.507976 -0.109240 -0.436293 7 1 0 2.232997 -0.392346 1.052805 8 1 0 1.323209 -1.522960 -0.905287 9 1 0 -1.324735 1.522910 0.906320 10 1 0 -1.549458 -1.180704 -0.501265 11 1 0 -2.234182 0.391852 -1.052157 12 1 0 1.549139 1.180665 0.502030 13 1 0 -0.150517 -0.370679 -2.467499 14 1 0 0.115901 1.193694 -1.614774 15 1 0 -0.116730 -1.193728 1.614786 16 1 0 0.149472 0.370183 2.468354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389257 0.000000 3 C 2.412396 1.389257 0.000000 4 C 2.020319 2.676584 3.146605 0.000000 5 C 2.676782 2.878951 2.676782 1.389313 0.000000 6 C 3.146605 2.676584 2.020319 2.412305 1.389313 7 H 1.075998 2.130074 3.378426 2.456999 3.479563 8 H 2.121177 1.075847 2.121177 3.199089 3.573607 9 H 3.199737 3.574028 3.199737 2.121345 1.075835 10 H 3.447736 2.776532 2.392073 2.705293 2.127237 11 H 4.036666 3.479579 2.457251 3.378455 2.130220 12 H 1.074232 2.127308 2.705741 2.392369 2.777160 13 H 3.378426 2.130074 1.075998 4.036390 3.479563 14 H 2.705741 2.127308 1.074232 3.448225 2.777160 15 H 2.392073 2.776532 3.447736 1.074233 2.127237 16 H 2.457251 3.479579 4.036666 1.075990 2.130220 6 7 8 9 10 6 C 0.000000 7 H 4.036390 0.000000 8 H 3.199089 2.437237 0.000000 9 H 2.121345 4.043157 4.423896 0.000000 10 H 1.074233 4.164565 2.921060 3.056358 0.000000 11 H 1.075990 5.000152 4.042661 2.437625 1.801460 12 H 3.448225 1.801493 3.056333 2.922282 4.022929 13 H 2.456999 4.251370 2.437237 4.043157 2.545438 14 H 2.392369 3.756807 3.056333 2.922282 3.106620 15 H 2.705293 2.545438 2.921060 3.056358 2.555495 16 H 3.378455 2.631788 4.042661 2.437625 3.756361 11 12 13 14 15 11 H 0.000000 12 H 4.165482 0.000000 13 H 2.631788 3.756807 0.000000 14 H 2.546052 2.556404 1.801493 0.000000 15 H 3.756361 3.106620 4.164565 4.022929 0.000000 16 H 4.251620 2.546052 5.000152 4.165482 1.801460 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.000004 -1.010199 -1.206198 2 6 0 0.627505 -1.295423 0.000000 3 6 0 -0.000004 -1.010199 1.206198 4 6 0 -0.000004 1.010120 -1.206152 5 6 0 -0.627648 1.295513 0.000000 6 6 0 -0.000004 1.010120 1.206152 7 1 0 0.522854 -1.207519 -2.125685 8 1 0 1.696192 -1.419342 0.000000 9 1 0 -1.696249 1.420059 0.000000 10 1 0 1.065061 1.130486 1.277747 11 1 0 -0.522413 1.207792 2.125810 12 1 0 -1.065000 -1.130913 -1.278202 13 1 0 0.522854 -1.207519 2.125685 14 1 0 -1.065000 -1.130913 1.278202 15 1 0 1.065061 1.130486 -1.277747 16 1 0 -0.522413 1.207792 -2.125810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907028 4.0340100 2.4717768 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 231.7626151063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 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) = -231.619322442 A.U. after 9 cycles Convg = 0.9528D-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 0.000014206 -0.000007555 0.000005317 2 6 0.000004081 -0.000019711 -0.000002885 3 6 0.000000296 -0.000007429 -0.000015228 4 6 -0.000040270 0.000016525 -0.000015267 5 6 0.000011541 -0.000040683 -0.000008064 6 6 -0.000000685 0.000016165 0.000043198 7 1 0.000000466 0.000009933 0.000004046 8 1 0.000009217 -0.000003870 -0.000006265 9 1 0.000003323 0.000007941 -0.000002201 10 1 -0.000006562 -0.000006271 -0.000006099 11 1 0.000010392 0.000008503 -0.000008564 12 1 -0.000009386 0.000007183 0.000005061 13 1 -0.000003526 0.000009969 -0.000001851 14 1 -0.000008143 0.000007172 0.000006896 15 1 0.000003190 -0.000006360 0.000008304 16 1 0.000011859 0.000008490 -0.000006397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043198 RMS 0.000013403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030635 RMS 0.000007969 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 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00538 0.00814 0.01420 0.01767 0.01821 Eigenvalues --- 0.02123 0.02219 0.02329 0.02745 0.03133 Eigenvalues --- 0.03604 0.03699 0.03752 0.04428 0.06381 Eigenvalues --- 0.08488 0.08709 0.09192 0.11088 0.11594 Eigenvalues --- 0.11930 0.12591 0.15014 0.15028 0.15978 Eigenvalues --- 0.17181 0.18126 0.31412 0.36030 0.36030 Eigenvalues --- 0.36037 0.36063 0.36063 0.36075 0.36154 Eigenvalues --- 0.36273 0.36370 0.36470 0.43443 0.45667 Eigenvalues --- 0.49943 0.529841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D30 D15 D26 1 0.27015 0.27015 0.23211 0.23211 0.23203 D11 D24 D9 D25 D10 1 0.23203 0.22999 0.22999 0.22991 0.22991 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 0.9684 Tangent TS vect // Eig F Eigenval 1 R1 0.03254 -0.00510 0.00000 0.01420 2 R2 -0.65882 0.63126 0.00000 0.00814 3 R3 0.00172 0.00000 0.00000 0.00538 4 R4 0.00143 0.00000 -0.00001 0.01767 5 R5 -0.03254 0.00510 0.00001 0.01821 6 R6 0.00000 0.00000 0.00000 0.02123 7 R7 0.65882 -0.63126 0.00000 0.02219 8 R8 -0.00172 0.00000 0.00000 0.02329 9 R9 -0.00143 0.00000 -0.00001 0.02745 10 R10 -0.03254 0.00510 -0.00001 0.03133 11 R11 -0.00143 0.00000 0.00000 0.03604 12 R12 -0.00172 0.00000 0.00000 0.03699 13 R13 0.03254 -0.00510 0.00000 0.03752 14 R14 0.00000 0.00000 0.00000 0.04428 15 R15 0.00143 0.00000 0.00000 0.06381 16 R16 0.00172 0.00000 0.00000 0.08488 17 A1 0.07334 -0.07436 0.00004 0.08709 18 A2 -0.00251 -0.02180 0.00000 0.09192 19 A3 -0.01442 0.00030 0.00000 0.11088 20 A4 -0.01709 0.02461 0.00002 0.11594 21 A5 0.00893 0.01574 0.00000 0.11930 22 A6 -0.01565 0.02021 -0.00002 0.12591 23 A7 0.00000 0.00000 0.00000 0.15014 24 A8 0.00846 0.00105 0.00000 0.15028 25 A9 -0.00846 -0.00105 -0.00002 0.15978 26 A10 -0.07334 0.07436 -0.00001 0.17181 27 A11 0.00251 0.02180 0.00000 0.18126 28 A12 0.01442 -0.00030 0.00001 0.31412 29 A13 0.01709 -0.02461 0.00000 0.36030 30 A14 -0.00893 -0.01574 0.00000 0.36030 31 A15 0.01565 -0.02021 0.00000 0.36037 32 A16 -0.07331 0.07436 0.00000 0.36063 33 A17 -0.00895 -0.01574 0.00000 0.36063 34 A18 0.01710 -0.02463 0.00000 0.36075 35 A19 0.01440 -0.00029 0.00001 0.36154 36 A20 0.00253 0.02181 -0.00001 0.36273 37 A21 0.01565 -0.02022 0.00000 0.36370 38 A22 0.00000 0.00000 0.00001 0.36470 39 A23 -0.00844 -0.00106 0.00000 0.43443 40 A24 0.00844 0.00106 0.00000 0.45667 41 A25 0.07331 -0.07436 -0.00005 0.49943 42 A26 0.00895 0.01574 -0.00001 0.52984 43 A27 -0.01710 0.02463 0.000001000.00000 44 A28 -0.01440 0.00029 0.000001000.00000 45 A29 -0.00253 -0.02181 0.000001000.00000 46 A30 -0.01565 0.02022 0.000001000.00000 47 D1 0.06170 -0.05661 0.000001000.00000 48 D2 0.06338 -0.05640 0.000001000.00000 49 D3 0.05395 -0.03173 0.000001000.00000 50 D4 0.05562 -0.03152 0.000001000.00000 51 D5 -0.01086 -0.02747 0.000001000.00000 52 D6 -0.00918 -0.02727 0.000001000.00000 53 D7 -0.00001 0.00008 0.000001000.00000 54 D8 0.03920 -0.00619 0.000001000.00000 55 D9 0.08780 -0.13254 0.000001000.00000 56 D10 -0.08780 0.13256 0.000001000.00000 57 D11 -0.04859 0.12629 0.000001000.00000 58 D12 0.00001 -0.00006 0.000001000.00000 59 D13 -0.03920 0.00633 0.000001000.00000 60 D14 0.00001 0.00006 0.000001000.00000 61 D15 0.04861 -0.12629 0.000001000.00000 62 D16 0.06170 -0.05661 0.000001000.00000 63 D17 0.05395 -0.03173 0.000001000.00000 64 D18 -0.01086 -0.02747 0.000001000.00000 65 D19 0.06338 -0.05640 0.000001000.00000 66 D20 0.05562 -0.03152 0.000001000.00000 67 D21 -0.00918 -0.02727 0.000001000.00000 68 D22 -0.00001 0.00008 0.000001000.00000 69 D23 0.03920 -0.00619 0.000001000.00000 70 D24 0.08780 -0.13254 0.000001000.00000 71 D25 -0.08780 0.13256 0.000001000.00000 72 D26 -0.04859 0.12629 0.000001000.00000 73 D27 0.00001 -0.00006 0.000001000.00000 74 D28 -0.03920 0.00633 0.000001000.00000 75 D29 0.00001 0.00006 0.000001000.00000 76 D30 0.04861 -0.12629 0.000001000.00000 77 D31 -0.06171 0.05669 0.000001000.00000 78 D32 -0.06338 0.05648 0.000001000.00000 79 D33 0.01084 0.02756 0.000001000.00000 80 D34 0.00917 0.02735 0.000001000.00000 81 D35 -0.05396 0.03181 0.000001000.00000 82 D36 -0.05563 0.03160 0.000001000.00000 83 D37 -0.06171 0.05669 0.000001000.00000 84 D38 0.01084 0.02756 0.000001000.00000 85 D39 -0.05396 0.03181 0.000001000.00000 86 D40 -0.06338 0.05648 0.000001000.00000 87 D41 0.00917 0.02735 0.000001000.00000 88 D42 -0.05563 0.03160 0.000001000.00000 RFO step: Lambda0=1.419698935D-02 Lambda=-4.07840481D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010467 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.08D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 0.00002 0.00000 0.00005 0.00005 2.62536 R2 5.94622 0.00000 0.00000 0.00009 0.00009 5.94632 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R5 2.62531 0.00002 0.00000 0.00005 0.00005 2.62536 R6 2.03306 0.00001 0.00000 0.00002 0.00002 2.03307 R7 5.94622 0.00000 0.00000 0.00009 0.00009 5.94632 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.62542 -0.00003 0.00000 -0.00008 -0.00008 2.62535 R11 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62542 -0.00003 0.00000 -0.00008 -0.00008 2.62535 R14 2.03303 0.00001 0.00000 0.00002 0.00002 2.03305 R15 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.00769 0.00001 0.00000 0.00006 0.00006 1.00775 A2 2.07694 0.00000 0.00000 0.00009 0.00009 2.07703 A3 2.07479 0.00000 0.00000 0.00000 0.00000 2.07480 A4 2.45416 0.00001 0.00000 0.00005 0.00005 2.45421 A5 1.69465 -0.00001 0.00000 -0.00013 -0.00013 1.69452 A6 1.98653 0.00000 0.00000 -0.00003 -0.00003 1.98650 A7 2.10326 0.00000 0.00000 -0.00002 -0.00002 2.10324 A8 2.06273 0.00000 0.00000 0.00001 0.00001 2.06273 A9 2.06273 0.00000 0.00000 0.00001 0.00001 2.06273 A10 1.00769 0.00001 0.00000 0.00006 0.00006 1.00775 A11 2.07694 0.00000 0.00000 0.00009 0.00009 2.07703 A12 2.07479 0.00000 0.00000 0.00000 0.00000 2.07480 A13 2.45416 0.00001 0.00000 0.00005 0.00005 2.45421 A14 1.69465 -0.00001 0.00000 -0.00013 -0.00013 1.69452 A15 1.98653 0.00000 0.00000 -0.00003 -0.00003 1.98650 A16 1.00784 0.00000 0.00000 -0.00002 -0.00002 1.00782 A17 1.69415 0.00001 0.00000 0.00011 0.00011 1.69425 A18 2.45470 -0.00001 0.00000 -0.00019 -0.00019 2.45451 A19 2.07459 0.00001 0.00000 0.00005 0.00005 2.07464 A20 2.07710 0.00000 0.00000 -0.00001 -0.00001 2.07710 A21 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A22 2.10298 0.00001 0.00000 0.00006 0.00006 2.10305 A23 2.06293 0.00000 0.00000 -0.00006 -0.00006 2.06287 A24 2.06293 0.00000 0.00000 -0.00006 -0.00006 2.06287 A25 1.00784 0.00000 0.00000 -0.00002 -0.00002 1.00782 A26 1.69415 0.00001 0.00000 0.00011 0.00011 1.69425 A27 2.45470 -0.00001 0.00000 -0.00019 -0.00019 2.45451 A28 2.07459 0.00001 0.00000 0.00005 0.00005 2.07464 A29 2.07710 0.00000 0.00000 -0.00001 -0.00001 2.07710 A30 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 D1 0.76320 -0.00001 0.00000 -0.00006 -0.00006 0.76315 D2 -2.02362 -0.00001 0.00000 -0.00002 -0.00002 -2.02365 D3 3.10256 0.00000 0.00000 -0.00002 -0.00002 3.10254 D4 0.31574 0.00000 0.00000 0.00001 0.00001 0.31575 D5 -0.62527 0.00000 0.00000 0.00008 0.00008 -0.62519 D6 2.87109 0.00000 0.00000 0.00012 0.00012 2.87121 D7 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D8 1.05074 0.00000 0.00000 0.00003 0.00003 1.05077 D9 -1.43553 0.00000 0.00000 0.00008 0.00008 -1.43544 D10 1.43582 0.00000 0.00000 -0.00017 -0.00017 1.43565 D11 -0.65509 -0.00001 0.00000 -0.00017 -0.00017 -0.65525 D12 -3.14135 0.00000 0.00000 -0.00011 -0.00011 -3.14146 D13 -1.05069 0.00001 0.00000 0.00010 0.00010 -1.05059 D14 3.14159 0.00000 0.00000 0.00011 0.00011 -3.14149 D15 0.65532 0.00001 0.00000 0.00016 0.00016 0.65548 D16 -0.76320 0.00001 0.00000 0.00006 0.00006 -0.76315 D17 -3.10256 0.00000 0.00000 0.00002 0.00002 -3.10254 D18 0.62527 0.00000 0.00000 -0.00008 -0.00008 0.62519 D19 2.02362 0.00001 0.00000 0.00002 0.00002 2.02365 D20 -0.31574 0.00000 0.00000 -0.00001 -0.00001 -0.31575 D21 -2.87109 0.00000 0.00000 -0.00012 -0.00012 -2.87121 D22 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 D23 -1.05074 0.00000 0.00000 -0.00003 -0.00003 -1.05077 D24 1.43553 0.00000 0.00000 -0.00008 -0.00008 1.43544 D25 -1.43582 0.00000 0.00000 0.00017 0.00017 -1.43565 D26 0.65509 0.00001 0.00000 0.00017 0.00017 0.65525 D27 3.14135 0.00000 0.00000 0.00011 0.00011 3.14146 D28 1.05069 -0.00001 0.00000 -0.00010 -0.00010 1.05059 D29 -3.14159 0.00000 0.00000 -0.00011 -0.00011 3.14149 D30 -0.65532 -0.00001 0.00000 -0.00016 -0.00016 -0.65548 D31 0.76305 0.00001 0.00000 0.00005 0.00005 0.76310 D32 -2.02425 0.00001 0.00000 0.00027 0.00027 -2.02397 D33 -0.62498 0.00000 0.00000 -0.00005 -0.00005 -0.62503 D34 2.87090 0.00000 0.00000 0.00018 0.00018 2.87108 D35 3.10301 -0.00001 0.00000 -0.00018 -0.00018 3.10283 D36 0.31571 -0.00001 0.00000 0.00005 0.00005 0.31576 D37 -0.76305 -0.00001 0.00000 -0.00005 -0.00005 -0.76310 D38 0.62498 0.00000 0.00000 0.00005 0.00005 0.62503 D39 -3.10301 0.00001 0.00000 0.00018 0.00018 -3.10283 D40 2.02425 -0.00001 0.00000 -0.00027 -0.00027 2.02397 D41 -2.87090 0.00000 0.00000 -0.00018 -0.00018 -2.87108 D42 -0.31571 0.00001 0.00000 -0.00004 -0.00005 -0.31576 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.039215D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3162 1.5088 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1466 5.9356 1.5532 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 1.5088 1.3162 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 1.5532 5.9356 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.5088 1.3162 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3162 1.5088 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7366 29.3786 111.3427 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9997 121.8623 109.9689 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8769 121.8246 109.9779 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6133 145.9652 108.3307 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0963 95.2486 109.4043 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.82 116.3127 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5078 124.8019 124.8019 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1855 119.6774 115.5122 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1855 115.5122 119.6774 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7366 111.3427 29.3786 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9997 109.9689 121.8623 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8769 109.9779 121.8246 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6133 108.3307 145.9652 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0963 109.4043 95.2486 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.82 107.7302 116.3127 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7451 111.3427 29.3786 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0674 109.4043 95.2486 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6437 108.3307 145.9652 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8654 109.9779 121.8246 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0092 109.9689 121.8623 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8173 107.7302 116.3127 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4921 124.8019 124.8019 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1973 115.5122 119.6774 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1973 119.6774 115.5122 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7451 29.3786 111.3427 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0674 95.2486 109.4043 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6437 145.9652 108.3307 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8654 121.8246 109.9779 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0092 121.8623 109.9689 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8173 116.3127 107.7302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7284 26.848 114.6261 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9449 -152.0407 -64.3041 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7637 179.0888 -125.2923 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0904 0.2001 55.7775 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8253 -1.1545 -6.8122 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5014 179.9568 174.2576 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.997 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2028 23.6161 58.2281 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2496 -135.0273 -58.955 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2665 135.0273 58.955 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5336 -21.3565 -62.8169 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9861 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2002 -23.6161 -58.2281 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0004 -180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5472 21.3566 62.8169 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7284 -114.6261 -26.848 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7637 125.2923 -179.0888 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8253 6.8122 1.1545 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9449 64.3041 152.0407 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0904 -55.7775 -0.2001 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5014 -174.2576 -179.9568 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.997 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2028 -58.2281 -23.6161 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2496 58.955 135.0273 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2665 -58.955 -135.0273 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5336 62.8169 21.3566 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9861 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2002 58.2281 23.6161 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0004 180.0 -180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5472 -62.8169 -21.3565 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7198 114.6261 26.848 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9807 -64.3041 -152.0407 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8088 -6.8122 -1.1545 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4907 174.2576 179.9568 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7896 -125.2923 179.0888 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0891 55.7775 0.2001 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7198 -26.848 -114.6261 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8088 1.1545 6.8122 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7896 -179.0888 125.2923 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9807 152.0407 64.3041 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4907 -179.9568 -174.2576 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0891 -0.2001 -55.7775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507136 0.109231 0.436918 2 6 0 1.123183 -0.475436 -0.763407 3 6 0 0.154635 0.121526 -1.560643 4 6 0 -0.155527 -0.121535 1.561191 5 6 0 -1.124200 0.475543 0.764096 6 6 0 -1.507976 -0.109240 -0.436293 7 1 0 2.232997 -0.392346 1.052805 8 1 0 1.323209 -1.522960 -0.905287 9 1 0 -1.324735 1.522910 0.906320 10 1 0 -1.549458 -1.180704 -0.501265 11 1 0 -2.234182 0.391852 -1.052157 12 1 0 1.549139 1.180665 0.502030 13 1 0 -0.150517 -0.370679 -2.467499 14 1 0 0.115901 1.193694 -1.614774 15 1 0 -0.116730 -1.193728 1.614786 16 1 0 0.149472 0.370183 2.468354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389257 0.000000 3 C 2.412396 1.389257 0.000000 4 C 2.020319 2.676584 3.146605 0.000000 5 C 2.676782 2.878951 2.676782 1.389313 0.000000 6 C 3.146605 2.676584 2.020319 2.412305 1.389313 7 H 1.075998 2.130074 3.378426 2.456999 3.479563 8 H 2.121177 1.075847 2.121177 3.199089 3.573607 9 H 3.199737 3.574028 3.199737 2.121345 1.075835 10 H 3.447736 2.776532 2.392073 2.705293 2.127237 11 H 4.036666 3.479579 2.457251 3.378455 2.130220 12 H 1.074232 2.127308 2.705741 2.392369 2.777160 13 H 3.378426 2.130074 1.075998 4.036390 3.479563 14 H 2.705741 2.127308 1.074232 3.448225 2.777160 15 H 2.392073 2.776532 3.447736 1.074233 2.127237 16 H 2.457251 3.479579 4.036666 1.075990 2.130220 6 7 8 9 10 6 C 0.000000 7 H 4.036390 0.000000 8 H 3.199089 2.437237 0.000000 9 H 2.121345 4.043157 4.423896 0.000000 10 H 1.074233 4.164565 2.921060 3.056358 0.000000 11 H 1.075990 5.000152 4.042661 2.437625 1.801460 12 H 3.448225 1.801493 3.056333 2.922282 4.022929 13 H 2.456999 4.251370 2.437237 4.043157 2.545438 14 H 2.392369 3.756807 3.056333 2.922282 3.106620 15 H 2.705293 2.545438 2.921060 3.056358 2.555495 16 H 3.378455 2.631788 4.042661 2.437625 3.756361 11 12 13 14 15 11 H 0.000000 12 H 4.165482 0.000000 13 H 2.631788 3.756807 0.000000 14 H 2.546052 2.556404 1.801493 0.000000 15 H 3.756361 3.106620 4.164565 4.022929 0.000000 16 H 4.251620 2.546052 5.000152 4.165482 1.801460 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.000004 -1.010199 -1.206198 2 6 0 0.627505 -1.295423 0.000000 3 6 0 -0.000004 -1.010199 1.206198 4 6 0 -0.000004 1.010120 -1.206152 5 6 0 -0.627648 1.295513 0.000000 6 6 0 -0.000004 1.010120 1.206152 7 1 0 0.522854 -1.207519 -2.125685 8 1 0 1.696192 -1.419342 0.000000 9 1 0 -1.696249 1.420059 0.000000 10 1 0 1.065061 1.130486 1.277747 11 1 0 -0.522413 1.207792 2.125810 12 1 0 -1.065000 -1.130913 -1.278202 13 1 0 0.522854 -1.207519 2.125685 14 1 0 -1.065000 -1.130913 1.278202 15 1 0 1.065061 1.130486 -1.277747 16 1 0 -0.522413 1.207792 -2.125810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907028 4.0340100 2.4717768 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33715 -0.28103 Alpha virt. eigenvalues -- 0.14412 0.20682 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88001 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12130 1.14698 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29575 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40631 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48856 1.61264 1.62735 1.67688 Alpha virt. eigenvalues -- 1.77720 1.95849 2.00065 2.28238 2.30817 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373190 0.438444 -0.112843 0.093315 -0.055807 -0.018445 2 C 0.438444 5.303819 0.438444 -0.055848 -0.052678 -0.055848 3 C -0.112843 0.438444 5.373190 -0.018445 -0.055807 0.093315 4 C 0.093315 -0.055848 -0.018445 5.373189 0.438445 -0.112871 5 C -0.055807 -0.052678 -0.055807 0.438445 5.303781 0.438445 6 C -0.018445 -0.055848 0.093315 -0.112871 0.438445 5.373189 7 H 0.387641 -0.044495 0.003386 -0.010556 0.001084 0.000187 8 H -0.042394 0.407700 -0.042394 0.000217 0.000010 0.000217 9 H 0.000216 0.000010 0.000216 -0.042362 0.407683 -0.042362 10 H 0.000461 -0.006395 -0.021022 0.000554 -0.049743 0.397090 11 H 0.000187 0.001083 -0.010542 0.003385 -0.044469 0.387643 12 H 0.397077 -0.049720 0.000553 -0.020995 -0.006383 0.000460 13 H 0.003386 -0.044495 0.387641 0.000187 0.001084 -0.010556 14 H 0.000553 -0.049720 0.397077 0.000460 -0.006383 -0.020995 15 H -0.021022 -0.006395 0.000461 0.397090 -0.049743 0.000554 16 H -0.010542 0.001083 0.000187 0.387643 -0.044469 0.003385 7 8 9 10 11 12 1 C 0.387641 -0.042394 0.000216 0.000461 0.000187 0.397077 2 C -0.044495 0.407700 0.000010 -0.006395 0.001083 -0.049720 3 C 0.003386 -0.042394 0.000216 -0.021022 -0.010542 0.000553 4 C -0.010556 0.000217 -0.042362 0.000554 0.003385 -0.020995 5 C 0.001084 0.000010 0.407683 -0.049743 -0.044469 -0.006383 6 C 0.000187 0.000217 -0.042362 0.397090 0.387643 0.000460 7 H 0.471772 -0.002380 -0.000016 -0.000011 0.000000 -0.024074 8 H -0.002380 0.468772 0.000004 0.000399 -0.000016 0.002275 9 H -0.000016 0.000004 0.468698 0.002274 -0.002377 0.000397 10 H -0.000011 0.000399 0.002274 0.474422 -0.024078 -0.000005 11 H 0.000000 -0.000016 -0.002377 -0.024078 0.471741 -0.000011 12 H -0.024074 0.002275 0.000397 -0.000005 -0.000011 0.474376 13 H -0.000062 -0.002380 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002275 0.000397 0.000959 -0.000563 0.001854 15 H -0.000563 0.000399 0.002274 0.001856 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002377 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003386 0.000553 -0.021022 -0.010542 2 C -0.044495 -0.049720 -0.006395 0.001083 3 C 0.387641 0.397077 0.000461 0.000187 4 C 0.000187 0.000460 0.397090 0.387643 5 C 0.001084 -0.006383 -0.049743 -0.044469 6 C -0.010556 -0.020995 0.000554 0.003385 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002380 0.002275 0.000399 -0.000016 9 H -0.000016 0.000397 0.002274 -0.002377 10 H -0.000563 0.000959 0.001856 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000959 -0.000563 13 H 0.471772 -0.024074 -0.000011 0.000000 14 H -0.024074 0.474376 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474422 -0.024078 16 H 0.000000 -0.000011 -0.024078 0.471741 Mulliken atomic charges: 1 1 C -0.433418 2 C -0.224990 3 C -0.433418 4 C -0.433409 5 C -0.225049 6 C -0.433409 7 H 0.218421 8 H 0.207314 9 H 0.207342 10 H 0.223844 11 H 0.218413 12 H 0.223840 13 H 0.218421 14 H 0.223840 15 H 0.223844 16 H 0.218413 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008844 2 C -0.017676 3 C 0.008844 4 C 0.008848 5 C -0.017707 6 C 0.008848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3654 YY= -44.8858 ZZ= -35.6424 XY= 0.0800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5991 YY= -5.9213 ZZ= 3.3221 XY= 0.0800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0031 ZZZ= 0.0000 XYY= -0.0057 XXY= 0.0009 XXZ= 0.0000 XZZ= 0.0002 YZZ= 0.0017 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7262 YYYY= -393.3602 ZZZZ= -308.2202 XXXY= 29.5274 XXXZ= 0.0000 YYYX= 34.8429 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9723 XXZZ= -69.6027 YYZZ= -110.6959 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9792 N-N= 2.317626151063D+02 E-N=-1.001866138329D+03 KE= 2.312268342651D+02 Symmetry A' KE= 1.503988969828D+02 Symmetry A" KE= 8.082793728230D+01 1|1|UNPC-CHWS-LAP66|FTS|RHF|3-21G|C6H10|LL4310|27-Nov-2012|0||# opt=qs t2 freq hf/3-21g||Title Card Required||0,1|C,1.5071355815,0.109230848, 0.4369176409|C,1.1231832082,-0.4754361437,-0.7634069192|C,0.1546350805 ,0.1215258807,-1.5606426631|C,-0.1555268693,-0.1215345719,1.5611912814 |C,-1.1242004828,0.4755429911,0.7640963464|C,-1.5079761795,-0.10924000 46,-0.4362934169|H,2.2329970325,-0.3923462646,1.0528048241|H,1.3232091 5,-1.522960102,-0.9052872555|H,-1.3247346126,1.5229104469,0.9063198014 |H,-1.5494578382,-1.1807036492,-0.5012650174|H,-2.2341821332,0.3918517 534,-1.0521565141|H,1.5491387073,1.1806646419,0.5020298199|H,-0.150516 8362,-0.3706787082,-2.4674990018|H,0.1159010334,1.1936936234,-1.614774 3375|H,-0.1167298686,-1.1937279972,1.6147863381|H,0.1494719786,0.37018 29221,2.4683544423||Version=EM64W-G09RevC.01|State=1-A'|HF=-231.619322 4|RMSD=9.528e-009|RMSF=1.340e-005|Dipole=-0.000117,-0.00003,0.000079|Q uadrupole=-2.1978664,1.8632511,0.3346153,-0.5490077,3.1570751,0.367985 9|PG=CS [SG(C2H2),X(C4H8)]||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:34:27 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Boat\boat_fail_input2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5071355815,0.109230848,0.4369176409 C,0,1.1231832082,-0.4754361437,-0.7634069192 C,0,0.1546350805,0.1215258807,-1.5606426631 C,0,-0.1555268693,-0.1215345719,1.5611912814 C,0,-1.1242004828,0.4755429911,0.7640963464 C,0,-1.5079761795,-0.1092400046,-0.4362934169 H,0,2.2329970325,-0.3923462646,1.0528048241 H,0,1.32320915,-1.522960102,-0.9052872555 H,0,-1.3247346126,1.5229104469,0.9063198014 H,0,-1.5494578382,-1.1807036492,-0.5012650174 H,0,-2.2341821332,0.3918517534,-1.0521565141 H,0,1.5491387073,1.1806646419,0.5020298199 H,0,-0.1505168362,-0.3706787082,-2.4674990018 H,0,0.1159010334,1.1936936234,-1.6147743375 H,0,-0.1167298686,-1.1937279972,1.6147863381 H,0,0.1494719786,0.3701829221,2.4683544423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1466 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1466 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7366 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9997 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8769 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6133 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0963 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.82 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5078 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1855 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1855 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7366 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.9997 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8769 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6133 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0963 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.82 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7451 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0674 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6437 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8654 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0092 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8173 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4921 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1973 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1973 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7451 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0674 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6437 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8654 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0092 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8173 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7284 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9449 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7637 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0904 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.8253 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.5014 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -179.997 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.2028 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2496 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2665 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5336 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -179.9861 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2002 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.9996 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5472 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7284 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7637 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8253 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9449 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0904 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.5014 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.997 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2028 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2496 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2665 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5336 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.9861 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.2002 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -179.9996 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5472 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7198 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9807 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.8088 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4907 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7896 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0891 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7198 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8088 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7896 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9807 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4907 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0891 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 1.507136 0.109231 0.436918 2 6 0 1.123183 -0.475436 -0.763407 3 6 0 0.154635 0.121526 -1.560643 4 6 0 -0.155527 -0.121535 1.561191 5 6 0 -1.124200 0.475543 0.764096 6 6 0 -1.507976 -0.109240 -0.436293 7 1 0 2.232997 -0.392346 1.052805 8 1 0 1.323209 -1.522960 -0.905287 9 1 0 -1.324735 1.522910 0.906320 10 1 0 -1.549458 -1.180704 -0.501265 11 1 0 -2.234182 0.391852 -1.052157 12 1 0 1.549139 1.180665 0.502030 13 1 0 -0.150517 -0.370679 -2.467499 14 1 0 0.115901 1.193694 -1.614774 15 1 0 -0.116730 -1.193728 1.614786 16 1 0 0.149472 0.370183 2.468354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389257 0.000000 3 C 2.412396 1.389257 0.000000 4 C 2.020319 2.676584 3.146605 0.000000 5 C 2.676782 2.878951 2.676782 1.389313 0.000000 6 C 3.146605 2.676584 2.020319 2.412305 1.389313 7 H 1.075998 2.130074 3.378426 2.456999 3.479563 8 H 2.121177 1.075847 2.121177 3.199089 3.573607 9 H 3.199737 3.574028 3.199737 2.121345 1.075835 10 H 3.447736 2.776532 2.392073 2.705293 2.127237 11 H 4.036666 3.479579 2.457251 3.378455 2.130220 12 H 1.074232 2.127308 2.705741 2.392369 2.777160 13 H 3.378426 2.130074 1.075998 4.036390 3.479563 14 H 2.705741 2.127308 1.074232 3.448225 2.777160 15 H 2.392073 2.776532 3.447736 1.074233 2.127237 16 H 2.457251 3.479579 4.036666 1.075990 2.130220 6 7 8 9 10 6 C 0.000000 7 H 4.036390 0.000000 8 H 3.199089 2.437237 0.000000 9 H 2.121345 4.043157 4.423896 0.000000 10 H 1.074233 4.164565 2.921060 3.056358 0.000000 11 H 1.075990 5.000152 4.042661 2.437625 1.801460 12 H 3.448225 1.801493 3.056333 2.922282 4.022929 13 H 2.456999 4.251370 2.437237 4.043157 2.545438 14 H 2.392369 3.756807 3.056333 2.922282 3.106620 15 H 2.705293 2.545438 2.921060 3.056358 2.555495 16 H 3.378455 2.631788 4.042661 2.437625 3.756361 11 12 13 14 15 11 H 0.000000 12 H 4.165482 0.000000 13 H 2.631788 3.756807 0.000000 14 H 2.546052 2.556404 1.801493 0.000000 15 H 3.756361 3.106620 4.164565 4.022929 0.000000 16 H 4.251620 2.546052 5.000152 4.165482 1.801460 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C2H2),X(C4H8)] Deg. of freedom 23 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 -0.000004 -1.010199 -1.206198 2 6 0 0.627505 -1.295423 0.000000 3 6 0 -0.000004 -1.010199 1.206198 4 6 0 -0.000004 1.010120 -1.206152 5 6 0 -0.627648 1.295513 0.000000 6 6 0 -0.000004 1.010120 1.206152 7 1 0 0.522854 -1.207519 -2.125685 8 1 0 1.696192 -1.419342 0.000000 9 1 0 -1.696249 1.420059 0.000000 10 1 0 1.065061 1.130486 1.277747 11 1 0 -0.522413 1.207792 2.125810 12 1 0 -1.065000 -1.130913 -1.278202 13 1 0 0.522854 -1.207519 2.125685 14 1 0 -1.065000 -1.130913 1.278202 15 1 0 1.065061 1.130486 -1.277747 16 1 0 -0.522413 1.207792 -2.125810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907028 4.0340100 2.4717768 Standard basis: 3-21G (6D, 7F) There are 44 symmetry adapted basis functions of A' symmetry. There are 30 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 231.7626151063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 44 30 NBsUse= 74 1.00D-06 NBFU= 44 30 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Boat\boat_fail_input2.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) = -231.619322442 A.U. after 1 cycles Convg = 0.7364D-09 -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= 2.59D+01 3.42D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.98D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.47D-03 2.83D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.48D-12 6.93D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.98D-13 2.09D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-14 6.84D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652927. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 30 vectors produced by pass 0 Test12= 3.55D-15 3.03D-09 XBig12= 6.97D-02 1.25D-01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.55D-15 3.03D-09 XBig12= 5.31D-03 2.69D-02. 30 vectors produced by pass 2 Test12= 3.55D-15 3.03D-09 XBig12= 1.00D-04 2.11D-03. 30 vectors produced by pass 3 Test12= 3.55D-15 3.03D-09 XBig12= 7.73D-07 1.41D-04. 30 vectors produced by pass 4 Test12= 3.55D-15 3.03D-09 XBig12= 5.41D-09 9.22D-06. 30 vectors produced by pass 5 Test12= 3.55D-15 3.03D-09 XBig12= 3.37D-11 7.95D-07. 28 vectors produced by pass 6 Test12= 3.55D-15 3.03D-09 XBig12= 1.93D-13 5.66D-08. 2 vectors produced by pass 7 Test12= 3.55D-15 3.03D-09 XBig12= 9.68D-16 4.30D-09. Inverted reduced A of dimension 210 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50755 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33715 -0.28103 Alpha virt. eigenvalues -- 0.14412 0.20682 0.28003 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88001 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09166 1.12130 1.14698 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29575 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40631 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45971 1.48856 1.61264 1.62735 1.67688 Alpha virt. eigenvalues -- 1.77720 1.95849 2.00065 2.28238 2.30817 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373190 0.438444 -0.112843 0.093315 -0.055807 -0.018445 2 C 0.438444 5.303819 0.438444 -0.055848 -0.052678 -0.055848 3 C -0.112843 0.438444 5.373190 -0.018445 -0.055807 0.093315 4 C 0.093315 -0.055848 -0.018445 5.373189 0.438445 -0.112871 5 C -0.055807 -0.052678 -0.055807 0.438445 5.303781 0.438445 6 C -0.018445 -0.055848 0.093315 -0.112871 0.438445 5.373189 7 H 0.387641 -0.044495 0.003386 -0.010556 0.001084 0.000187 8 H -0.042394 0.407700 -0.042394 0.000217 0.000010 0.000217 9 H 0.000216 0.000010 0.000216 -0.042362 0.407683 -0.042362 10 H 0.000461 -0.006395 -0.021022 0.000554 -0.049743 0.397090 11 H 0.000187 0.001083 -0.010542 0.003385 -0.044469 0.387643 12 H 0.397077 -0.049720 0.000553 -0.020995 -0.006383 0.000460 13 H 0.003386 -0.044495 0.387641 0.000187 0.001084 -0.010556 14 H 0.000553 -0.049720 0.397077 0.000460 -0.006383 -0.020995 15 H -0.021022 -0.006395 0.000461 0.397090 -0.049743 0.000554 16 H -0.010542 0.001083 0.000187 0.387643 -0.044469 0.003385 7 8 9 10 11 12 1 C 0.387641 -0.042394 0.000216 0.000461 0.000187 0.397077 2 C -0.044495 0.407700 0.000010 -0.006395 0.001083 -0.049720 3 C 0.003386 -0.042394 0.000216 -0.021022 -0.010542 0.000553 4 C -0.010556 0.000217 -0.042362 0.000554 0.003385 -0.020995 5 C 0.001084 0.000010 0.407683 -0.049743 -0.044469 -0.006383 6 C 0.000187 0.000217 -0.042362 0.397090 0.387643 0.000460 7 H 0.471772 -0.002380 -0.000016 -0.000011 0.000000 -0.024074 8 H -0.002380 0.468772 0.000004 0.000399 -0.000016 0.002275 9 H -0.000016 0.000004 0.468698 0.002274 -0.002377 0.000397 10 H -0.000011 0.000399 0.002274 0.474422 -0.024078 -0.000005 11 H 0.000000 -0.000016 -0.002377 -0.024078 0.471741 -0.000011 12 H -0.024074 0.002275 0.000397 -0.000005 -0.000011 0.474376 13 H -0.000062 -0.002380 -0.000016 -0.000563 -0.000292 -0.000042 14 H -0.000042 0.002275 0.000397 0.000959 -0.000563 0.001854 15 H -0.000563 0.000399 0.002274 0.001856 -0.000042 0.000959 16 H -0.000292 -0.000016 -0.002377 -0.000042 -0.000062 -0.000563 13 14 15 16 1 C 0.003386 0.000553 -0.021022 -0.010542 2 C -0.044495 -0.049720 -0.006395 0.001083 3 C 0.387641 0.397077 0.000461 0.000187 4 C 0.000187 0.000460 0.397090 0.387643 5 C 0.001084 -0.006383 -0.049743 -0.044469 6 C -0.010556 -0.020995 0.000554 0.003385 7 H -0.000062 -0.000042 -0.000563 -0.000292 8 H -0.002380 0.002275 0.000399 -0.000016 9 H -0.000016 0.000397 0.002274 -0.002377 10 H -0.000563 0.000959 0.001856 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001854 0.000959 -0.000563 13 H 0.471772 -0.024074 -0.000011 0.000000 14 H -0.024074 0.474376 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474422 -0.024078 16 H 0.000000 -0.000011 -0.024078 0.471741 Mulliken atomic charges: 1 1 C -0.433418 2 C -0.224990 3 C -0.433418 4 C -0.433409 5 C -0.225049 6 C -0.433409 7 H 0.218421 8 H 0.207314 9 H 0.207342 10 H 0.223844 11 H 0.218413 12 H 0.223840 13 H 0.218421 14 H 0.223840 15 H 0.223844 16 H 0.218413 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008844 2 C -0.017676 3 C 0.008844 4 C 0.008848 5 C -0.017707 6 C 0.008848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084254 2 C -0.212569 3 C 0.084254 4 C 0.084220 5 C -0.212515 6 C 0.084220 7 H 0.018025 8 H 0.027436 9 H 0.027476 10 H -0.009743 11 H 0.018047 12 H -0.009717 13 H 0.018025 14 H -0.009717 15 H -0.009743 16 H 0.018047 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092562 2 C -0.185133 3 C 0.092562 4 C 0.092524 5 C -0.185039 6 C 0.092524 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3654 YY= -44.8858 ZZ= -35.6424 XY= 0.0800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5991 YY= -5.9213 ZZ= 3.3221 XY= 0.0800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0031 ZZZ= 0.0000 XYY= -0.0057 XXY= 0.0009 XXZ= 0.0000 XZZ= 0.0002 YZZ= 0.0017 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.7262 YYYY= -393.3602 ZZZZ= -308.2202 XXXY= 29.5274 XXXZ= 0.0000 YYYX= 34.8429 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9723 XXZZ= -69.6027 YYZZ= -110.6959 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9792 N-N= 2.317626151063D+02 E-N=-1.001866138216D+03 KE= 2.312268342258D+02 Symmetry A' KE= 1.503988969667D+02 Symmetry A" KE= 8.082793725915D+01 Exact polarizability: 53.548 -8.595 60.377 0.000 0.000 70.937 Approx polarizability: 50.678 -10.868 59.069 0.000 0.000 69.186 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 --- -817.9621 -2.2224 -1.5489 -0.0043 0.0003 0.0017 Low frequencies --- 0.7080 209.5539 396.0476 ****** 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 -- -817.9621 209.5539 396.0476 Red. masses -- 9.8860 2.2189 6.7654 Frc consts -- 3.8971 0.0574 0.6252 IR Inten -- 5.8691 1.5760 0.0000 Raman Activ -- 0.0000 0.0000 16.8984 Depolar (P) -- 0.7500 0.7500 0.3846 Depolar (U) -- 0.8571 0.8571 0.5555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.43 -0.07 0.16 0.00 -0.03 -0.04 0.33 0.00 2 6 0.00 0.00 0.13 0.00 0.00 0.06 -0.04 0.19 0.00 3 6 0.05 -0.43 -0.07 -0.16 0.00 -0.03 -0.04 0.33 0.00 4 6 0.05 -0.43 -0.07 -0.16 0.00 -0.03 0.04 -0.33 0.00 5 6 0.00 0.00 0.13 0.00 0.00 0.06 0.04 -0.19 0.00 6 6 -0.05 0.43 -0.07 0.16 0.00 -0.03 0.04 -0.33 0.00 7 1 -0.04 -0.01 0.02 0.32 0.07 0.05 -0.05 0.24 0.01 8 1 0.00 0.00 0.05 0.00 0.00 0.21 -0.03 0.26 0.00 9 1 0.00 0.00 0.05 0.00 0.00 0.21 0.03 -0.26 0.00 10 1 0.00 -0.21 -0.05 0.18 -0.12 -0.20 0.03 -0.15 0.02 11 1 -0.04 -0.01 0.02 0.32 0.07 0.05 0.05 -0.24 -0.01 12 1 0.00 -0.21 -0.05 0.18 -0.12 -0.20 -0.03 0.16 -0.02 13 1 0.04 0.01 0.02 -0.32 -0.07 0.05 -0.05 0.24 -0.01 14 1 0.00 0.21 -0.05 -0.18 0.12 -0.20 -0.03 0.16 0.02 15 1 0.00 0.21 -0.05 -0.18 0.12 -0.20 0.03 -0.15 -0.02 16 1 0.04 0.01 0.02 -0.32 -0.07 0.05 0.05 -0.24 0.01 4 5 6 A" A' A' Frequencies -- 419.2264 422.0088 497.0689 Red. masses -- 4.3763 1.9979 1.8038 Frc consts -- 0.4532 0.2096 0.2626 IR Inten -- 0.0000 6.3539 0.0000 Raman Activ -- 17.2122 0.0000 3.8795 Depolar (P) -- 0.7500 0.2135 0.5422 Depolar (U) -- 0.8571 0.3519 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.20 0.17 -0.05 -0.06 0.05 -0.06 -0.02 0.09 2 6 0.00 0.00 0.12 0.11 0.12 0.00 0.11 0.03 0.00 3 6 0.01 -0.20 0.17 -0.05 -0.06 -0.05 -0.06 -0.02 -0.09 4 6 -0.01 0.20 -0.17 -0.05 -0.06 -0.05 0.06 0.02 0.09 5 6 0.00 0.00 -0.12 0.11 0.12 0.00 -0.11 -0.03 0.00 6 6 0.01 -0.20 -0.17 -0.05 -0.06 0.05 0.06 0.02 -0.09 7 1 -0.09 0.14 0.14 -0.16 -0.02 -0.02 -0.29 -0.02 -0.04 8 1 0.00 0.00 0.11 0.15 0.42 0.00 0.12 0.13 0.00 9 1 0.00 0.00 -0.11 0.15 0.42 0.00 -0.12 -0.13 0.00 10 1 0.02 -0.26 -0.23 -0.04 -0.20 0.24 0.08 0.00 -0.36 11 1 0.09 -0.14 -0.14 -0.16 -0.02 -0.02 0.29 0.02 0.04 12 1 -0.02 0.26 0.23 -0.04 -0.20 0.24 -0.08 0.00 0.36 13 1 0.09 -0.14 0.14 -0.16 -0.02 0.02 -0.29 -0.02 0.04 14 1 0.02 -0.26 0.23 -0.04 -0.20 -0.24 -0.08 0.00 -0.36 15 1 -0.02 0.26 -0.23 -0.04 -0.20 -0.24 0.08 0.00 0.36 16 1 -0.09 0.14 -0.14 -0.16 -0.02 0.02 0.29 0.02 -0.04 7 8 9 A' A' A' Frequencies -- 528.0935 574.8406 876.1606 Red. masses -- 1.5773 2.6369 1.6011 Frc consts -- 0.2592 0.5134 0.7242 IR Inten -- 1.2924 0.0000 170.4355 Raman Activ -- 0.0001 36.2230 0.0856 Depolar (P) -- 0.6727 0.7495 0.7220 Depolar (U) -- 0.8044 0.8568 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.07 -0.07 -0.08 -0.05 0.02 -0.04 -0.02 2 6 -0.07 0.08 0.00 -0.07 0.21 0.00 -0.02 0.14 0.00 3 6 0.01 -0.05 0.07 -0.07 -0.08 0.05 0.02 -0.04 0.02 4 6 0.01 -0.05 0.07 0.07 0.08 -0.05 0.02 -0.04 0.03 5 6 -0.07 0.08 0.00 0.07 -0.21 0.00 -0.02 0.16 0.00 6 6 0.01 -0.05 -0.07 0.07 0.08 0.05 0.02 -0.04 -0.03 7 1 0.23 0.06 0.03 0.03 -0.05 0.01 -0.01 -0.34 0.03 8 1 -0.03 0.37 0.00 -0.02 0.59 0.00 -0.08 -0.32 0.00 9 1 -0.03 0.36 0.00 0.02 -0.59 0.00 -0.09 -0.41 0.00 10 1 0.04 -0.18 -0.27 0.06 0.13 0.11 -0.01 0.16 0.04 11 1 0.23 0.06 0.03 -0.03 0.05 -0.01 -0.03 -0.41 0.03 12 1 0.04 -0.18 -0.27 -0.06 -0.13 -0.11 -0.01 0.13 0.03 13 1 0.23 0.06 -0.03 0.03 -0.05 -0.01 -0.01 -0.34 -0.03 14 1 0.04 -0.18 0.27 -0.06 -0.13 0.11 -0.01 0.13 -0.03 15 1 0.04 -0.18 0.27 0.06 0.13 -0.11 -0.01 0.16 -0.04 16 1 0.23 0.06 -0.03 -0.03 0.05 0.01 -0.03 -0.41 -0.03 10 11 12 A' A" A" Frequencies -- 876.6290 905.2535 909.6429 Red. masses -- 1.3930 1.1816 1.1448 Frc consts -- 0.6307 0.5705 0.5581 IR Inten -- 1.5165 30.2331 0.0050 Raman Activ -- 9.6615 0.0001 0.7408 Depolar (P) -- 0.7221 0.7500 0.7500 Depolar (U) -- 0.8386 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.01 0.03 0.04 -0.05 0.01 0.03 2 6 0.02 0.13 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 3 6 0.02 -0.01 0.04 -0.01 -0.03 0.04 0.05 -0.01 0.03 4 6 -0.02 0.00 -0.03 -0.01 -0.03 0.04 -0.05 0.01 -0.03 5 6 -0.02 -0.10 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 6 6 -0.02 0.00 0.03 0.01 0.03 0.04 0.05 -0.01 -0.03 7 1 -0.07 -0.37 -0.02 0.05 0.44 -0.02 0.19 0.27 0.11 8 1 -0.06 -0.47 0.00 0.00 0.00 -0.11 0.00 0.00 -0.06 9 1 0.04 0.41 0.00 0.00 0.00 -0.11 0.00 0.00 0.06 10 1 0.00 -0.13 -0.05 0.00 0.18 -0.03 0.00 0.30 0.19 11 1 0.07 0.30 0.02 0.06 0.45 -0.02 -0.19 -0.26 -0.11 12 1 0.00 0.15 0.06 0.00 0.19 -0.03 0.00 -0.29 -0.20 13 1 -0.07 -0.37 0.02 -0.05 -0.44 -0.02 -0.19 -0.27 0.11 14 1 0.00 0.15 -0.06 0.00 -0.19 -0.03 0.00 0.29 -0.20 15 1 0.00 -0.13 0.05 0.00 -0.18 -0.03 0.00 -0.30 0.19 16 1 0.07 0.30 -0.02 -0.06 -0.45 -0.02 0.19 0.26 -0.11 13 14 15 A" A' A' Frequencies -- 1019.1658 1087.1142 1097.0805 Red. masses -- 1.2973 1.9470 1.2731 Frc consts -- 0.7939 1.3557 0.9028 IR Inten -- 3.4737 0.0012 38.3711 Raman Activ -- 0.0000 36.4682 0.0012 Depolar (P) -- 0.7500 0.1282 0.1029 Depolar (U) -- 0.8571 0.2273 0.1865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.01 -0.01 -0.03 0.12 0.02 0.00 -0.06 2 6 0.00 0.00 0.02 -0.03 0.10 0.00 -0.02 -0.05 0.00 3 6 0.08 0.02 0.01 -0.01 -0.03 -0.12 0.02 0.00 0.06 4 6 0.08 0.02 0.01 0.01 0.03 0.12 0.02 0.00 0.06 5 6 0.00 0.00 0.02 0.03 -0.10 0.00 -0.02 -0.05 0.00 6 6 -0.08 -0.02 0.01 0.01 0.03 -0.12 0.02 0.00 -0.06 7 1 0.21 0.07 0.15 0.24 0.21 0.22 -0.17 -0.16 -0.14 8 1 0.00 0.00 -0.20 -0.10 -0.36 0.00 0.04 0.45 0.00 9 1 0.00 0.00 -0.20 0.10 0.37 0.00 0.04 0.45 0.00 10 1 -0.03 -0.25 -0.29 -0.01 -0.03 0.09 -0.01 0.25 0.08 11 1 0.21 0.07 0.15 -0.24 -0.21 -0.22 -0.17 -0.16 -0.14 12 1 -0.03 -0.25 -0.29 0.01 0.03 -0.09 -0.01 0.25 0.08 13 1 -0.21 -0.07 0.15 0.24 0.21 -0.22 -0.17 -0.16 0.14 14 1 0.03 0.25 -0.29 0.01 0.03 0.09 -0.01 0.25 -0.08 15 1 0.03 0.25 -0.29 -0.01 -0.03 -0.09 -0.01 0.25 -0.08 16 1 -0.21 -0.07 0.15 -0.24 -0.21 0.22 -0.17 -0.16 0.14 16 17 18 A" A' A" Frequencies -- 1107.4323 1135.3284 1137.3438 Red. masses -- 1.0524 1.7032 1.0261 Frc consts -- 0.7604 1.2935 0.7821 IR Inten -- 0.0000 4.2951 2.7784 Raman Activ -- 3.5604 0.0000 0.0000 Depolar (P) -- 0.7500 0.7009 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.02 -0.02 -0.11 0.00 0.02 0.01 2 6 0.00 0.00 0.00 0.07 0.03 0.00 0.00 0.00 0.00 3 6 0.03 0.00 0.01 -0.02 -0.02 0.11 0.00 -0.02 0.01 4 6 -0.03 0.00 -0.01 -0.02 -0.02 0.11 0.00 -0.02 0.01 5 6 0.00 0.00 0.00 0.07 0.03 0.00 0.00 0.00 0.00 6 6 0.03 0.00 -0.01 -0.02 -0.02 -0.11 0.00 0.02 0.01 7 1 0.16 -0.22 0.16 -0.17 0.28 -0.26 0.11 -0.21 0.12 8 1 0.00 0.00 -0.26 0.03 -0.32 0.00 0.00 0.00 -0.16 9 1 0.00 0.00 0.26 0.03 -0.33 0.00 0.00 0.00 -0.16 10 1 0.03 -0.22 0.25 -0.03 -0.05 0.02 -0.02 0.36 -0.18 11 1 -0.16 0.22 -0.16 -0.17 0.28 -0.27 0.11 -0.21 0.12 12 1 -0.03 0.22 -0.25 -0.03 -0.05 0.02 -0.02 0.36 -0.18 13 1 -0.16 0.22 0.16 -0.17 0.28 0.26 -0.11 0.21 0.12 14 1 0.03 -0.22 -0.25 -0.03 -0.05 -0.02 0.02 -0.36 -0.18 15 1 -0.03 0.22 0.25 -0.03 -0.05 -0.02 0.02 -0.36 -0.18 16 1 0.16 -0.22 -0.16 -0.17 0.28 0.27 -0.11 0.21 0.12 19 20 21 A' A' A" Frequencies -- 1164.9422 1221.9896 1247.3897 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9979 12.6340 7.7112 Depolar (P) -- 0.6650 0.0865 0.7500 Depolar (U) -- 0.7988 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.06 -0.04 0.02 -0.03 0.00 0.07 -0.01 2 6 -0.03 -0.04 0.00 0.04 0.01 0.00 0.00 0.00 -0.02 3 6 0.01 0.03 -0.06 -0.04 0.02 0.03 0.00 -0.07 -0.01 4 6 -0.01 -0.03 0.06 0.04 -0.02 -0.03 0.00 0.07 0.01 5 6 0.03 0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 0.02 6 6 -0.01 -0.03 -0.06 0.04 -0.02 0.03 0.00 -0.07 0.01 7 1 0.10 -0.39 0.20 -0.02 0.03 -0.02 0.00 -0.36 0.06 8 1 -0.01 0.20 0.00 0.00 -0.29 0.00 0.00 0.00 0.01 9 1 0.01 -0.20 0.00 0.00 0.29 0.00 0.00 0.00 -0.01 10 1 -0.03 0.16 -0.01 0.00 0.45 0.03 -0.04 0.33 -0.05 11 1 -0.10 0.38 -0.20 0.02 -0.03 0.02 0.00 0.36 -0.06 12 1 0.03 -0.16 0.01 0.00 -0.45 -0.03 0.04 -0.33 0.05 13 1 0.10 -0.39 -0.20 -0.02 0.03 0.02 0.00 0.36 0.06 14 1 0.03 -0.16 -0.01 0.00 -0.45 0.03 -0.04 0.33 0.05 15 1 -0.03 0.16 0.01 0.00 0.45 -0.03 0.04 -0.33 -0.05 16 1 -0.10 0.38 0.20 0.02 -0.03 -0.02 0.00 -0.36 -0.06 22 23 24 A' A" A' Frequencies -- 1267.1766 1367.8161 1391.5361 Red. masses -- 1.3422 1.4595 1.8718 Frc consts -- 1.2699 1.6088 2.1355 IR Inten -- 6.1944 2.9444 0.0000 Raman Activ -- 0.0000 0.0002 23.8943 Depolar (P) -- 0.1374 0.7500 0.2109 Depolar (U) -- 0.2416 0.8571 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.04 -0.05 -0.03 -0.05 -0.08 0.00 -0.01 2 6 -0.01 -0.03 0.00 0.00 0.00 0.10 0.16 -0.03 0.00 3 6 0.01 0.07 0.04 0.05 0.03 -0.05 -0.08 0.00 0.01 4 6 0.01 0.07 0.04 0.05 0.02 -0.05 0.08 0.00 -0.01 5 6 -0.01 -0.03 0.00 0.00 0.00 0.10 -0.16 0.03 0.00 6 6 0.01 0.07 -0.04 -0.05 -0.02 -0.05 0.08 0.00 0.01 7 1 -0.07 -0.26 -0.03 -0.05 0.13 -0.09 0.09 -0.10 0.10 8 1 0.00 -0.02 0.00 0.00 0.00 0.52 0.17 0.03 0.00 9 1 0.00 -0.03 0.00 0.00 0.00 0.52 -0.17 -0.03 0.00 10 1 0.04 -0.40 0.08 -0.07 0.18 -0.19 0.08 -0.18 0.39 11 1 -0.07 -0.26 -0.03 -0.05 0.13 -0.09 -0.09 0.10 -0.10 12 1 0.04 -0.40 0.08 -0.07 0.18 -0.19 -0.08 0.18 -0.39 13 1 -0.07 -0.26 0.03 0.05 -0.13 -0.09 0.09 -0.10 -0.10 14 1 0.04 -0.40 -0.08 0.07 -0.18 -0.19 -0.08 0.18 0.39 15 1 0.04 -0.40 -0.08 0.07 -0.18 -0.19 0.08 -0.18 -0.39 16 1 -0.07 -0.26 0.03 0.05 -0.13 -0.09 -0.09 0.10 0.10 25 26 27 A" A' A" Frequencies -- 1411.8465 1414.4063 1575.1957 Red. masses -- 1.3655 1.9619 1.4007 Frc consts -- 1.6037 2.3125 2.0478 IR Inten -- 0.0000 1.1719 4.9087 Raman Activ -- 26.1097 0.0000 0.0001 Depolar (P) -- 0.7500 0.3852 0.7500 Depolar (U) -- 0.8571 0.5562 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 2 6 0.00 0.00 -0.07 0.16 -0.03 0.00 0.00 0.00 0.12 3 6 -0.06 0.02 0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 4 6 0.06 -0.02 -0.05 -0.09 0.02 0.03 -0.03 0.02 -0.01 5 6 0.00 0.00 0.07 0.16 -0.03 0.00 0.00 0.00 0.12 6 6 -0.06 0.02 -0.05 -0.09 0.02 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 0.03 0.06 -0.20 0.09 -0.23 0.06 -0.19 8 1 0.00 0.00 -0.62 0.18 0.02 0.00 0.00 0.00 -0.50 9 1 0.00 0.00 0.61 0.18 0.02 0.00 0.00 0.00 -0.50 10 1 -0.06 0.06 -0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 11 1 -0.04 -0.06 -0.03 0.06 -0.20 0.09 -0.24 0.06 -0.19 12 1 0.06 -0.06 0.20 -0.07 0.10 -0.38 0.03 0.01 -0.14 13 1 -0.04 -0.06 0.03 0.06 -0.20 -0.09 0.23 -0.06 -0.19 14 1 -0.06 0.06 0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 15 1 0.06 -0.06 -0.20 -0.07 0.10 0.38 -0.03 -0.01 -0.14 16 1 0.04 0.06 -0.03 0.06 -0.20 -0.09 0.24 -0.06 -0.19 28 29 30 A" A" A' Frequencies -- 1605.9484 1677.6885 1679.4343 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8906 2.3749 2.0325 IR Inten -- 0.0000 0.1985 11.5338 Raman Activ -- 18.3089 0.0000 0.0004 Depolar (P) -- 0.7500 0.7500 0.7496 Depolar (U) -- 0.8571 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.02 0.02 0.07 -0.03 0.00 -0.06 2 6 0.00 0.00 -0.10 0.00 0.00 -0.09 0.02 -0.02 0.00 3 6 0.02 0.01 0.00 -0.02 -0.02 0.07 -0.03 0.00 0.06 4 6 -0.02 -0.01 0.00 -0.02 -0.02 0.07 -0.04 0.00 0.06 5 6 0.00 0.00 0.10 0.00 0.00 -0.09 0.02 -0.02 0.00 6 6 0.02 0.01 0.00 0.02 0.02 0.07 -0.04 0.00 -0.06 7 1 0.30 0.01 0.19 -0.28 -0.08 -0.08 0.33 0.01 0.15 8 1 0.00 0.00 0.30 0.00 0.00 0.21 0.03 0.00 0.00 9 1 0.00 0.00 -0.30 0.00 0.00 0.21 0.03 0.00 0.00 10 1 0.04 -0.08 -0.26 0.06 -0.10 -0.34 -0.06 0.06 0.33 11 1 -0.30 -0.01 -0.19 -0.28 -0.08 -0.08 0.33 0.01 0.15 12 1 -0.04 0.08 0.26 0.06 -0.09 -0.34 -0.06 0.06 0.32 13 1 -0.30 -0.01 0.19 0.28 0.08 -0.08 0.33 0.01 -0.15 14 1 0.04 -0.08 0.26 -0.06 0.09 -0.34 -0.06 0.06 -0.32 15 1 -0.04 0.08 -0.26 -0.06 0.10 -0.34 -0.06 0.06 -0.33 16 1 0.30 0.01 -0.19 0.28 0.08 -0.08 0.33 0.01 -0.15 31 32 33 A' A" A' Frequencies -- 1680.6817 1731.9330 3299.2202 Red. masses -- 1.2185 2.5161 1.0604 Frc consts -- 2.0279 4.4468 6.8007 IR Inten -- 0.0002 0.0000 18.9943 Raman Activ -- 18.7554 3.3181 0.0081 Depolar (P) -- 0.7470 0.7500 0.3625 Depolar (U) -- 0.8552 0.8571 0.5321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.06 0.04 -0.01 0.12 -0.01 -0.01 -0.03 2 6 0.02 -0.01 0.00 0.00 0.00 -0.20 -0.02 0.00 0.00 3 6 -0.04 0.00 0.06 -0.04 0.01 0.12 -0.01 -0.01 0.03 4 6 0.04 0.00 -0.06 0.04 -0.01 -0.11 -0.01 -0.01 0.03 5 6 -0.02 0.01 0.00 0.00 0.00 0.20 -0.02 0.00 0.00 6 6 0.04 0.00 0.06 -0.04 0.01 -0.11 -0.01 -0.01 -0.03 7 1 0.33 0.03 0.15 -0.22 -0.03 -0.02 -0.19 0.06 0.32 8 1 0.03 -0.01 0.00 0.00 0.00 0.34 0.28 -0.04 0.00 9 1 -0.03 0.01 0.00 0.00 0.00 -0.34 0.27 -0.04 0.00 10 1 0.06 -0.06 -0.32 -0.07 0.02 0.32 0.26 0.02 0.01 11 1 -0.33 -0.03 -0.15 0.22 0.03 0.02 -0.19 0.06 0.32 12 1 -0.06 0.06 0.32 0.07 -0.02 -0.32 0.26 0.02 0.01 13 1 0.33 0.03 -0.15 0.22 0.03 -0.02 -0.19 0.06 -0.32 14 1 -0.06 0.06 -0.32 -0.07 0.02 -0.32 0.26 0.02 -0.01 15 1 0.06 -0.06 0.32 0.07 -0.02 0.32 0.26 0.02 -0.01 16 1 -0.33 -0.03 0.15 -0.22 -0.03 0.02 -0.19 0.06 -0.32 34 35 36 A" A' A" Frequencies -- 3299.7029 3304.0306 3306.0708 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8394 6.8074 IR Inten -- 0.0004 0.0016 42.1819 Raman Activ -- 48.7737 149.4646 0.0003 Depolar (P) -- 0.7500 0.2675 0.7500 Depolar (U) -- 0.8571 0.4221 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.01 0.01 0.03 0.01 0.01 0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.03 0.01 0.01 -0.03 -0.01 -0.01 0.03 4 6 -0.01 -0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.03 5 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.03 -0.01 -0.01 -0.03 0.01 0.01 0.03 7 1 -0.19 0.06 0.32 0.17 -0.06 -0.29 0.18 -0.06 -0.31 8 1 0.00 0.00 0.00 -0.38 0.05 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 0.00 0.00 10 1 -0.32 -0.03 -0.01 0.24 0.02 0.01 -0.34 -0.03 -0.02 11 1 0.19 -0.06 -0.32 -0.17 0.06 0.30 0.18 -0.06 -0.31 12 1 0.32 0.03 0.01 -0.23 -0.02 -0.01 -0.34 -0.03 -0.02 13 1 0.19 -0.06 0.32 0.17 -0.06 0.29 -0.18 0.06 -0.31 14 1 -0.32 -0.03 0.01 -0.23 -0.02 0.01 0.34 0.03 -0.02 15 1 0.32 0.03 -0.01 0.24 0.02 -0.01 0.34 0.03 -0.02 16 1 -0.19 0.06 -0.32 -0.17 0.06 -0.30 -0.18 0.06 -0.31 37 38 39 A' A' A" Frequencies -- 3316.9719 3319.5481 3372.5305 Red. masses -- 1.0877 1.0837 1.1146 Frc consts -- 7.0512 7.0356 7.4694 IR Inten -- 26.5466 0.0110 6.2183 Raman Activ -- 0.1534 319.5952 0.0002 Depolar (P) -- 0.1158 0.1417 0.7500 Depolar (U) -- 0.2075 0.2483 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 2 6 -0.05 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 4 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 5 6 -0.05 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 7 1 0.05 -0.01 -0.08 0.07 -0.02 -0.12 0.16 -0.06 -0.29 8 1 0.63 -0.08 0.00 0.54 -0.07 0.00 0.00 0.00 0.00 9 1 0.61 -0.08 0.00 -0.57 0.07 0.00 0.00 0.00 0.00 10 1 -0.21 -0.02 -0.01 0.27 0.02 0.02 0.36 0.04 0.03 11 1 0.04 -0.01 -0.07 -0.07 0.02 0.12 0.16 -0.06 -0.29 12 1 -0.22 -0.02 -0.01 -0.26 -0.02 -0.01 0.36 0.04 0.03 13 1 0.05 -0.01 0.08 0.07 -0.02 0.12 -0.16 0.06 -0.29 14 1 -0.22 -0.02 0.01 -0.26 -0.02 0.01 -0.36 -0.04 0.03 15 1 -0.21 -0.02 0.01 0.27 0.02 -0.02 -0.36 -0.04 0.03 16 1 0.04 -0.01 0.07 -0.07 0.02 -0.12 -0.16 0.06 -0.29 40 41 42 A' A" A' Frequencies -- 3378.1641 3378.5235 3383.0458 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4890 7.4996 IR Inten -- 0.0003 0.0000 43.3139 Raman Activ -- 124.7354 93.1503 0.0010 Depolar (P) -- 0.6440 0.7500 0.4256 Depolar (U) -- 0.7835 0.8571 0.5971 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 4 6 -0.04 0.00 -0.02 0.04 0.00 0.02 0.04 0.00 0.02 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 0.00 0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 7 1 -0.16 0.06 0.28 -0.15 0.06 0.28 -0.15 0.05 0.27 8 1 -0.17 0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 9 1 0.17 -0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 10 1 0.35 0.03 0.03 0.38 0.04 0.03 -0.37 -0.04 -0.03 11 1 0.16 -0.06 -0.28 0.15 -0.06 -0.28 -0.15 0.05 0.27 12 1 -0.35 -0.03 -0.03 -0.38 -0.04 -0.03 -0.36 -0.04 -0.03 13 1 -0.16 0.06 -0.28 0.15 -0.06 0.28 -0.15 0.05 -0.27 14 1 -0.35 -0.03 0.03 0.38 0.04 -0.03 -0.36 -0.04 0.03 15 1 0.35 0.03 -0.03 -0.38 -0.04 0.03 -0.37 -0.04 0.03 16 1 0.16 -0.06 0.28 -0.15 0.06 -0.28 -0.15 0.05 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12961 447.38144 730.13923 X -0.24080 0.00000 0.97058 Y 0.97058 0.00000 0.24080 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59070 4.03401 2.47178 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.8 (Joules/Mol) 95.77242 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.82 603.17 607.18 715.17 (Kelvin) 759.81 827.07 1260.60 1261.27 1302.46 1308.77 1466.35 1564.11 1578.45 1593.35 1633.48 1636.38 1676.09 1758.17 1794.71 1823.18 1967.98 2002.11 2031.33 2035.01 2266.35 2310.60 2413.82 2416.33 2418.12 2491.86 4746.84 4747.53 4753.76 4756.69 4772.38 4776.08 4852.31 4860.42 4860.94 4867.44 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813061D-57 -57.089877 -131.454299 Total V=0 0.129334D+14 13.111712 30.190832 Vib (Bot) 0.216855D-69 -69.663830 -160.406897 Vib (Bot) 1 0.947975D+00 -0.023203 -0.053428 Vib (Bot) 2 0.451336D+00 -0.345500 -0.795544 Vib (Bot) 3 0.419089D+00 -0.377694 -0.869672 Vib (Bot) 4 0.415440D+00 -0.381491 -0.878416 Vib (Bot) 5 0.331504D+00 -0.479512 -1.104116 Vib (Bot) 6 0.303380D+00 -0.518014 -1.192770 Vib (Bot) 7 0.266454D+00 -0.574377 -1.322552 Vib (V=0) 0.344952D+01 0.537758 1.238234 Vib (V=0) 1 0.157175D+01 0.196384 0.452192 Vib (V=0) 2 0.117358D+01 0.069511 0.160055 Vib (V=0) 3 0.115241D+01 0.061606 0.141853 Vib (V=0) 4 0.115007D+01 0.060724 0.139823 Vib (V=0) 5 0.109991D+01 0.041358 0.095230 Vib (V=0) 6 0.108484D+01 0.035366 0.081434 Vib (V=0) 7 0.106657D+01 0.027988 0.064445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128279D+06 5.108156 11.761964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014208 -0.000007551 0.000005316 2 6 0.000004081 -0.000019707 -0.000002884 3 6 0.000000297 -0.000007424 -0.000015229 4 6 -0.000040272 0.000016527 -0.000015264 5 6 0.000011539 -0.000040681 -0.000008063 6 6 -0.000000688 0.000016167 0.000043199 7 1 0.000000467 0.000009931 0.000004046 8 1 0.000009217 -0.000003873 -0.000006265 9 1 0.000003323 0.000007938 -0.000002201 10 1 -0.000006561 -0.000006272 -0.000006100 11 1 0.000010393 0.000008502 -0.000008564 12 1 -0.000009386 0.000007180 0.000005061 13 1 -0.000003526 0.000009968 -0.000001852 14 1 -0.000008143 0.000007169 0.000006896 15 1 0.000003192 -0.000006361 0.000008304 16 1 0.000011860 0.000008488 -0.000006398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043199 RMS 0.000013403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030635 RMS 0.000007968 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 --- -0.27710 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02538 0.02691 0.02834 0.02949 Eigenvalues --- 0.03103 0.03643 0.03929 0.04884 0.05161 Eigenvalues --- 0.05728 0.07221 0.07925 0.08185 0.08290 Eigenvalues --- 0.08513 0.08844 0.09574 0.14240 0.14940 Eigenvalues --- 0.15547 0.16616 0.29220 0.38968 0.39054 Eigenvalues --- 0.39058 0.39122 0.39257 0.39440 0.39647 Eigenvalues --- 0.39762 0.39762 0.39920 0.46501 0.47690 Eigenvalues --- 0.53287 0.59828 Eigenvectors required to have negative eigenvalues: A10 A1 A16 A25 R10 1 -0.25435 0.25435 0.25434 -0.25434 0.24272 R13 R5 R1 A20 A29 1 -0.24272 -0.24268 0.24268 -0.15545 0.15545 Angle between quadratic step and forces= 50.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019719 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.86D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 0.00002 0.00000 0.00002 0.00002 2.62534 R2 5.94622 0.00000 0.00000 0.00012 0.00012 5.94634 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R5 2.62531 0.00002 0.00000 0.00002 0.00002 2.62534 R6 2.03306 0.00001 0.00000 0.00001 0.00001 2.03306 R7 5.94622 0.00000 0.00000 0.00012 0.00012 5.94634 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.62542 -0.00003 0.00000 -0.00008 -0.00008 2.62534 R11 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62542 -0.00003 0.00000 -0.00008 -0.00008 2.62534 R14 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R15 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.00769 0.00001 0.00000 0.00009 0.00009 1.00778 A2 2.07694 0.00000 0.00000 0.00014 0.00014 2.07707 A3 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A4 2.45416 0.00001 0.00000 0.00017 0.00017 2.45433 A5 1.69465 -0.00001 0.00000 -0.00028 -0.00028 1.69437 A6 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A7 2.10326 0.00000 0.00000 -0.00012 -0.00012 2.10314 A8 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A9 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A10 1.00769 0.00001 0.00000 0.00009 0.00009 1.00778 A11 2.07694 0.00000 0.00000 0.00014 0.00014 2.07707 A12 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A13 2.45416 0.00001 0.00000 0.00017 0.00017 2.45433 A14 1.69465 -0.00001 0.00000 -0.00028 -0.00028 1.69437 A15 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A16 1.00784 0.00000 0.00000 -0.00006 -0.00006 1.00778 A17 1.69415 0.00001 0.00000 0.00023 0.00023 1.69437 A18 2.45470 -0.00001 0.00000 -0.00036 -0.00036 2.45433 A19 2.07459 0.00001 0.00000 0.00015 0.00015 2.07474 A20 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A21 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A22 2.10298 0.00001 0.00000 0.00016 0.00016 2.10314 A23 2.06293 0.00000 0.00000 -0.00010 -0.00010 2.06283 A24 2.06293 0.00000 0.00000 -0.00010 -0.00010 2.06283 A25 1.00784 0.00000 0.00000 -0.00006 -0.00006 1.00778 A26 1.69415 0.00001 0.00000 0.00023 0.00023 1.69437 A27 2.45470 -0.00001 0.00000 -0.00036 -0.00036 2.45433 A28 2.07459 0.00001 0.00000 0.00015 0.00015 2.07474 A29 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A30 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 D1 0.76320 -0.00001 0.00000 -0.00004 -0.00004 0.76316 D2 -2.02362 -0.00001 0.00000 -0.00034 -0.00034 -2.02396 D3 3.10256 0.00000 0.00000 0.00012 0.00012 3.10268 D4 0.31574 0.00000 0.00000 -0.00017 -0.00017 0.31556 D5 -0.62527 0.00000 0.00000 0.00024 0.00024 -0.62503 D6 2.87109 0.00000 0.00000 -0.00006 -0.00006 2.87103 D7 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D8 1.05074 0.00000 0.00000 -0.00010 -0.00010 1.05064 D9 -1.43553 0.00000 0.00000 0.00001 0.00001 -1.43552 D10 1.43582 0.00000 0.00000 -0.00030 -0.00030 1.43552 D11 -0.65509 -0.00001 0.00000 -0.00035 -0.00035 -0.65543 D12 -3.14135 0.00000 0.00000 -0.00024 -0.00024 -3.14159 D13 -1.05069 0.00001 0.00000 0.00005 0.00005 -1.05064 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 0.65532 0.00001 0.00000 0.00011 0.00011 0.65543 D16 -0.76320 0.00001 0.00000 0.00004 0.00004 -0.76316 D17 -3.10256 0.00000 0.00000 -0.00012 -0.00012 -3.10268 D18 0.62527 0.00000 0.00000 -0.00024 -0.00024 0.62503 D19 2.02362 0.00001 0.00000 0.00034 0.00034 2.02396 D20 -0.31574 0.00000 0.00000 0.00017 0.00017 -0.31556 D21 -2.87109 0.00000 0.00000 0.00006 0.00006 -2.87103 D22 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D23 -1.05074 0.00000 0.00000 0.00010 0.00010 -1.05064 D24 1.43553 0.00000 0.00000 -0.00001 -0.00001 1.43552 D25 -1.43582 0.00000 0.00000 0.00030 0.00030 -1.43552 D26 0.65509 0.00001 0.00000 0.00035 0.00035 0.65543 D27 3.14135 0.00000 0.00000 0.00024 0.00024 3.14159 D28 1.05069 -0.00001 0.00000 -0.00005 -0.00005 1.05064 D29 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D30 -0.65532 -0.00001 0.00000 -0.00011 -0.00011 -0.65543 D31 0.76305 0.00001 0.00000 0.00011 0.00011 0.76316 D32 -2.02425 0.00001 0.00000 0.00029 0.00029 -2.02396 D33 -0.62498 0.00000 0.00000 -0.00005 -0.00005 -0.62503 D34 2.87090 0.00000 0.00000 0.00013 0.00013 2.87103 D35 3.10301 -0.00001 0.00000 -0.00033 -0.00033 3.10268 D36 0.31571 -0.00001 0.00000 -0.00015 -0.00015 0.31556 D37 -0.76305 -0.00001 0.00000 -0.00011 -0.00011 -0.76316 D38 0.62498 0.00000 0.00000 0.00005 0.00005 0.62503 D39 -3.10301 0.00001 0.00000 0.00033 0.00033 -3.10268 D40 2.02425 -0.00001 0.00000 -0.00029 -0.00029 2.02396 D41 -2.87090 0.00000 0.00000 -0.00013 -0.00013 -2.87103 D42 -0.31571 0.00001 0.00000 0.00015 0.00015 -0.31556 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-3.604021D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1466 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0758 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1466 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7366 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.9997 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8769 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6133 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0963 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.82 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5078 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1855 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1855 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7366 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9997 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8769 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6133 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0963 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.82 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7451 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0674 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6437 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8654 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0092 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8173 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4921 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1973 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1973 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7451 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0674 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6437 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8654 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0092 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8173 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7284 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9449 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7637 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0904 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.8253 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5014 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -179.997 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.2028 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2496 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2665 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5336 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -179.9861 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2002 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0004 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5472 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7284 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7637 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8253 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9449 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0904 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5014 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.997 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2028 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2496 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2665 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5336 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9861 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.2002 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0004 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5472 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7198 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9807 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.8088 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4907 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7896 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0891 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7198 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8088 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7896 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9807 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4907 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP66|Freq|RHF|3-21G|C6H10|LL4310|27-Nov-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,1.5071355815,0.109230848,0.4369176409|C,1.1231832082,-0. 4754361437,-0.7634069192|C,0.1546350805,0.1215258807,-1.5606426631|C,- 0.1555268693,-0.1215345719,1.5611912814|C,-1.1242004828,0.4755429911,0 .7640963464|C,-1.5079761795,-0.1092400046,-0.4362934169|H,2.2329970325 ,-0.3923462646,1.0528048241|H,1.32320915,-1.522960102,-0.9052872555|H, -1.3247346126,1.5229104469,0.9063198014|H,-1.5494578382,-1.1807036492, -0.5012650174|H,-2.2341821332,0.3918517534,-1.0521565141|H,1.549138707 3,1.1806646419,0.5020298199|H,-0.1505168362,-0.3706787082,-2.467499001 8|H,0.1159010334,1.1936936234,-1.6147743375|H,-0.1167298686,-1.1937279 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:34:41 2012.