Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64380/Gau-32569.inp -scrdir=/home/scan-user-1/run/64380/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32570. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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: EM64L-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2797752.cx1b/rwf ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.0358 0.66409 2.81716 C 0.28087 -0.13496 1.7976 H 0.49408 0.62188 3.76515 H -0.84296 1.39075 2.74452 C -0.71876 0.33547 0.77682 H 1.04676 -0.90586 1.69121 H -1.3583 -0.50401 0.46768 H -1.38134 1.08728 1.22553 C -0.04767 0.9232 -0.4885 C 1.45441 0.8928 -0.41509 H -0.39075 1.95481 -0.64221 H -0.38963 0.34433 -1.35873 C 1.71619 2.19843 -0.48617 H 2.11081 0.02601 -0.31504 H 2.73254 2.58227 -0.45541 H 0.92173 2.93622 -0.58276 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.76443 0.36743 -2.4815 C 3.26128 0.26716 -2.59079 H 1.29209 -0.34257 -3.17585 H 1.43664 1.37027 -2.78552 C 3.55229 1.5203 -2.9418 H 3.89754 -0.60145 -2.40942 H 4.57532 1.84571 -3.11138 H 2.77565 2.2707 -3.07804 C 2.2062 0.72488 0.78527 C 2.35962 -0.26564 -0.09427 H 2.85546 0.82943 1.65058 H 1.4198 1.46952 0.67605 C 1.24882 0.06275 -1.05387 H 3.08 -1.08454 -0.14581 H 0.54784 -0.78235 -1.11516 H 0.67555 0.92053 -0.6782 Iteration 1 RMS(Cart)= 0.14843054 RMS(Int)= 0.97535146 Iteration 2 RMS(Cart)= 0.08195321 RMS(Int)= 0.95878209 Iteration 3 RMS(Cart)= 0.06534621 RMS(Int)= 0.94773399 Iteration 4 RMS(Cart)= 0.05633558 RMS(Int)= 0.94117111 Iteration 5 RMS(Cart)= 0.05023427 RMS(Int)= 0.93806968 Iteration 6 RMS(Cart)= 0.04552501 RMS(Int)= 0.93767755 Iteration 7 RMS(Cart)= 0.04302059 RMS(Int)= 0.93919195 Iteration 8 RMS(Cart)= 0.03525341 RMS(Int)= 0.94165759 Iteration 9 RMS(Cart)= 0.03021267 RMS(Int)= 0.94431850 Iteration 10 RMS(Cart)= 0.01296932 RMS(Int)= 0.94627512 Iteration 11 RMS(Cart)= 0.00723240 RMS(Int)= 0.94725861 Iteration 12 RMS(Cart)= 0.00567252 RMS(Int)= 0.94786323 Iteration 13 RMS(Cart)= 0.00460896 RMS(Int)= 0.94831313 Iteration 14 RMS(Cart)= 0.00379955 RMS(Int)= 0.94868085 Iteration 15 RMS(Cart)= 0.00315465 RMS(Int)= 0.94899149 Iteration 16 RMS(Cart)= 0.00263080 RMS(Int)= 0.94925603 Iteration 17 RMS(Cart)= 0.00220091 RMS(Int)= 0.94948119 Iteration 18 RMS(Cart)= 0.00184588 RMS(Int)= 0.94967231 Iteration 19 RMS(Cart)= 0.00155138 RMS(Int)= 0.94983408 Iteration 20 RMS(Cart)= 0.00130627 RMS(Int)= 0.94997067 Iteration 21 RMS(Cart)= 0.00110174 RMS(Int)= 0.95008581 Iteration 22 RMS(Cart)= 0.00093068 RMS(Int)= 0.95018273 Iteration 23 RMS(Cart)= 0.00078734 RMS(Int)= 0.95026424 Iteration 24 RMS(Cart)= 0.00066702 RMS(Int)= 0.95033276 Iteration 25 RMS(Cart)= 0.00056585 RMS(Int)= 0.95039034 Iteration 26 RMS(Cart)= 0.00048065 RMS(Int)= 0.95043871 Iteration 27 RMS(Cart)= 0.00040880 RMS(Int)= 0.95047936 Iteration 28 RMS(Cart)= 0.00034811 RMS(Int)= 0.95051352 Iteration 29 RMS(Cart)= 0.00029678 RMS(Int)= 0.95054222 Iteration 30 RMS(Cart)= 0.00025331 RMS(Int)= 0.95056636 Iteration 31 RMS(Cart)= 0.00021645 RMS(Int)= 0.95058667 Iteration 32 RMS(Cart)= 0.00018514 RMS(Int)= 0.95060375 Iteration 33 RMS(Cart)= 0.00015852 RMS(Int)= 0.95061813 Iteration 34 RMS(Cart)= 0.00013585 RMS(Int)= 0.95063025 Iteration 35 RMS(Cart)= 0.00011653 RMS(Int)= 0.95064046 Iteration 36 RMS(Cart)= 0.00010004 RMS(Int)= 0.95064907 Iteration 37 RMS(Cart)= 0.00008595 RMS(Int)= 0.95065633 Iteration 38 RMS(Cart)= 0.00007391 RMS(Int)= 0.95066246 Iteration 39 RMS(Cart)= 0.00006359 RMS(Int)= 0.95066764 Iteration 40 RMS(Cart)= 0.00005475 RMS(Int)= 0.95067202 Iteration 41 RMS(Cart)= 0.00004716 RMS(Int)= 0.95067572 Iteration 42 RMS(Cart)= 0.00004065 RMS(Int)= 0.95067885 Iteration 43 RMS(Cart)= 0.00003506 RMS(Int)= 0.95068151 Iteration 44 RMS(Cart)= 0.00003025 RMS(Int)= 0.95068376 Iteration 45 RMS(Cart)= 0.00002611 RMS(Int)= 0.95068566 Iteration 46 RMS(Cart)= 0.00002254 RMS(Int)= 0.95068728 Iteration 47 RMS(Cart)= 0.00001947 RMS(Int)= 0.95068865 Iteration 48 RMS(Cart)= 0.00001683 RMS(Int)= 0.95068982 Iteration 49 RMS(Cart)= 0.00001454 RMS(Int)= 0.95069081 Iteration 50 RMS(Cart)= 0.00001257 RMS(Int)= 0.95069166 Iteration 51 RMS(Cart)= 0.00001087 RMS(Int)= 0.95069238 Iteration 52 RMS(Cart)= 0.00000941 RMS(Int)= 0.95069299 Iteration 53 RMS(Cart)= 0.00000814 RMS(Int)= 0.95069351 Iteration 54 RMS(Cart)= 0.00000704 RMS(Int)= 0.95069396 Iteration 55 RMS(Cart)= 0.00000609 RMS(Int)= 0.95069434 Iteration 56 RMS(Cart)= 0.00000527 RMS(Int)= 0.95069466 Iteration 57 RMS(Cart)= 0.00000457 RMS(Int)= 0.95069494 Iteration 58 RMS(Cart)= 0.00000395 RMS(Int)= 0.95069517 Iteration 59 RMS(Cart)= 0.00000342 RMS(Int)= 0.95069537 Iteration 60 RMS(Cart)= 0.00000296 RMS(Int)= 0.95069555 Iteration 61 RMS(Cart)= 0.00000257 RMS(Int)= 0.95069570 Iteration 62 RMS(Cart)= 0.00000222 RMS(Int)= 0.95069582 Iteration 63 RMS(Cart)= 0.00000193 RMS(Int)= 0.95069593 Iteration 64 RMS(Cart)= 0.00000167 RMS(Int)= 0.95069602 Iteration 65 RMS(Cart)= 0.00000145 RMS(Int)= 0.95069610 Iteration 66 RMS(Cart)= 0.00000125 RMS(Int)= 0.95069617 Iteration 67 RMS(Cart)= 0.00000108 RMS(Int)= 0.95069623 Iteration 68 RMS(Cart)= 0.00000094 RMS(Int)= 0.95069628 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.95069633 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.95069636 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.95069640 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.95069642 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.95069645 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.95069647 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.95069649 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.95069650 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.95069651 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6792 0.1612 0.1593 0.9876 2 2.0538 2.0660 0.0121 0.0121 1.0000 3 2.0570 2.0659 0.0090 0.0090 4 7.6378 5.3088 -2.3561 -2.3290 0.9885 5 2.8425 2.6865 -0.1612 -0.1560 0.9675 6 2.0634 2.0634 0.0000 0.0000 7 2.0781 2.0660 -0.0121 -0.0121 1.0000 8 2.0749 2.0659 -0.0090 -0.0090 9 2.9256 5.2546 2.3561 2.3290 0.9885 10 2.8425 2.6801 -0.1612 -0.1624 1.0072 11 2.0749 2.0644 -0.0105 -0.0105 1.0000 12 2.0781 2.0675 -0.0106 -0.0106 1.0000 13 2.5200 2.6786 0.1612 0.1586 0.9834 14 2.0634 2.0634 0.0000 0.0000 15 2.0538 2.0660 0.0121 0.0121 1.0000 16 2.0570 2.0659 0.0090 0.0090 17 2.1269 2.0607 -0.1054 -0.0662 0.6282 18 2.1236 2.1442 -0.1041 0.0206 -0.1981 19 1.0468 1.4780 0.4598 0.4312 0.9379 20 2.0327 2.0220 -0.0856 -0.0107 0.1253 21 2.1133 1.9166 -0.1125 -0.1967 1.7478 22 1.5843 1.6432 0.1644 0.0589 0.3583 23 1.7453 1.7624 0.0000 0.0171 24 2.2971 2.2610 -0.0283 -0.0362 1.2799 25 2.2406 2.2598 0.0283 0.0192 0.6789 26 1.9161 2.0233 0.1054 0.1071 1.0169 27 1.9154 2.0721 0.1041 0.1566 1.5049 28 1.9663 1.5132 -0.4598 -0.4532 0.9857 29 1.8615 1.9173 0.0856 0.0558 0.6523 30 1.8882 2.0859 0.1125 0.1976 1.7562 31 1.9131 1.8194 -0.1644 -0.0937 0.5700 32 1.9663 1.4771 -0.4598 -0.4893 1.0642 33 1.9131 2.0171 0.1001 0.1040 1.0386 34 1.8882 1.6898 -0.1520 -0.1985 1.3057 35 1.9154 2.1631 0.1057 0.2477 2.3432 36 1.9161 2.1464 0.1037 0.2303 2.2200 37 1.8615 1.8612 0.0856 -0.0003 -0.0039 38 1.7453 1.7296 0.0000 -0.0157 39 2.2406 2.2976 0.0283 0.0570 2.0180 40 2.2971 2.2534 -0.0283 -0.0437 1.5461 41 1.0468 1.4920 0.4598 0.4452 0.9684 42 2.1133 1.9346 -0.1125 -0.1787 1.5878 43 1.5843 1.6539 0.1644 0.0696 0.4236 44 2.1269 2.0597 -0.1054 -0.0672 0.6378 45 2.1236 2.1355 -0.1041 0.0119 -0.1145 46 2.0327 2.0151 -0.0856 -0.0176 0.2058 47 -3.1341 2.7212 2.6218 5.8552 2.2333 48 -0.0088 -0.4227 -0.5194 -0.4139 0.7969 49 0.0125 -0.0512 0.0282 -0.0637 -2.2555 50 3.1378 3.0881 -3.1130 -0.0496 0.0159 51 -1.2132 -1.6483 -0.4274 -0.4351 1.0181 52 1.9120 1.4910 -0.4270 -0.4211 0.9861 53 0.0000 0.0066 0.0000 0.0066 54 -1.9428 -2.0581 -0.0894 -0.1153 1.2903 55 2.2127 2.1385 -0.0373 -0.0742 1.9926 56 1.9428 2.0652 0.0894 0.1224 1.3700 57 0.0000 0.0006 0.0000 0.0006 58 -2.1277 -2.0860 0.0521 0.0416 0.7992 59 -2.2127 -2.1341 0.0373 0.0786 2.1091 60 2.1277 2.0844 -0.0521 -0.0433 0.8307 61 0.0000 -0.0022 0.0000 -0.0022 62 -2.1096 -2.5073 2.6218 -0.3977 -0.1517 63 -0.0689 -0.1653 0.0282 -0.0964 -3.4150 64 2.0680 1.6576 -0.4274 -0.4104 0.9603 65 1.0476 0.6366 -0.5194 -0.4110 0.7913 66 3.0882 2.9786 -3.1130 -0.1097 0.0352 67 -1.0581 -1.4818 -0.4270 -0.4237 0.9923 68 0.0000 0.0346 0.0000 0.0346 69 -2.1382 -2.1509 2.0405 -0.0127 -0.0062 70 2.1215 2.1751 -2.1671 0.0536 -0.0247 71 -2.1215 -2.0262 0.0894 0.0954 1.0672 72 2.0235 2.0716 -1.0117 0.0481 -0.0476 73 0.0000 0.1144 1.0638 0.1144 0.1075 74 2.1382 2.1082 0.0373 -0.0300 -0.8043 75 0.0000 -0.0772 -1.0638 -0.0772 0.0726 76 -2.0235 -2.0344 1.0117 -0.0109 -0.0108 77 -2.0680 -1.6851 0.4274 0.3829 0.8959 78 1.0581 1.5293 0.4270 0.4712 1.1036 79 0.0689 0.3629 -1.6015 0.2940 -0.1836 80 -3.0882 -2.7059 1.5397 0.3823 0.2483 81 2.1096 2.9461 -1.0486 0.8365 -0.7978 82 -1.0476 -0.1227 2.0927 0.9249 0.4420 83 1.2132 1.6776 0.4274 0.4643 1.0864 84 3.1341 -2.6641 -2.6218 -5.7981 2.2115 85 -0.0125 0.0582 -0.0282 0.0706 -2.5029 86 -1.9120 -1.5342 0.4270 0.3779 0.8850 87 0.0088 0.4074 0.5194 0.3986 0.7675 88 -3.1378 3.1296 3.1130 6.2674 2.0133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4178 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,4) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(1,13) 2.8093 4.0417 1.5482 estimate D2E/DX2 ! ! R5 R(2,5) 1.4216 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,6) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(5,7) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(5,8) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(5,9) 2.7806 1.5482 4.0417 estimate D2E/DX2 ! ! R10 R(9,10) 1.4182 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(9,11) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R12 R(9,12) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R13 R(10,13) 1.4174 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(10,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(13,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(13,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0672 121.8599 109.7862 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.8551 121.6737 109.7458 estimate D2E/DX2 ! ! A3 A(2,1,13) 84.6841 59.9769 112.6627 estimate D2E/DX2 ! ! A4 A(3,1,4) 115.8511 116.4658 106.6564 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.8145 121.0838 108.1881 estimate D2E/DX2 ! ! A6 A(4,1,13) 94.147 90.7712 109.6122 estimate D2E/DX2 ! ! A7 A(1,2,5) 100.9797 100.0 100.0 estimate D2E/DX2 ! ! A8 A(1,2,6) 129.5434 131.6151 128.3777 estimate D2E/DX2 ! ! A9 A(5,2,6) 129.4767 128.3777 131.6151 estimate D2E/DX2 ! ! A10 A(2,5,7) 115.9249 109.7862 121.8599 estimate D2E/DX2 ! ! A11 A(2,5,8) 118.7208 109.7458 121.6737 estimate D2E/DX2 ! ! A12 A(2,5,9) 86.6975 112.6627 59.9769 estimate D2E/DX2 ! ! A13 A(7,5,8) 109.8558 106.6564 116.4658 estimate D2E/DX2 ! ! A14 A(7,5,9) 119.5115 108.1881 121.0838 estimate D2E/DX2 ! ! A15 A(8,5,9) 104.2429 109.6122 90.7712 estimate D2E/DX2 ! ! A16 A(5,9,10) 84.6289 112.6627 59.9769 estimate D2E/DX2 ! ! A17 A(5,9,11) 115.5696 109.6122 121.0838 estimate D2E/DX2 ! ! A18 A(5,9,12) 96.8176 108.1881 90.7712 estimate D2E/DX2 ! ! A19 A(10,9,11) 123.9388 109.7458 121.8599 estimate D2E/DX2 ! ! A20 A(10,9,12) 122.9813 109.7862 121.6737 estimate D2E/DX2 ! ! A21 A(11,9,12) 106.6373 106.6564 116.4658 estimate D2E/DX2 ! ! A22 A(9,10,13) 99.0988 100.0 100.0 estimate D2E/DX2 ! ! A23 A(9,10,14) 131.6442 128.3777 131.6151 estimate D2E/DX2 ! ! A24 A(13,10,14) 129.1125 131.6151 128.3777 estimate D2E/DX2 ! ! A25 A(1,13,10) 85.4878 59.9769 112.6627 estimate D2E/DX2 ! ! A26 A(1,13,15) 110.846 121.0838 108.1881 estimate D2E/DX2 ! ! A27 A(1,13,16) 94.7613 90.7712 109.6122 estimate D2E/DX2 ! ! A28 A(10,13,15) 118.0098 121.8599 109.7862 estimate D2E/DX2 ! ! A29 A(10,13,16) 122.3567 121.6737 109.7458 estimate D2E/DX2 ! ! A30 A(15,13,16) 115.4564 116.4658 106.6564 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 155.9111 -179.5692 120.8703 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -24.2187 -0.5037 -60.0208 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -2.9326 0.7143 3.9481 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 176.9376 179.7799 -176.943 estimate D2E/DX2 ! ! D5 D(13,1,2,5) -94.4434 -69.5137 -118.4866 estimate D2E/DX2 ! ! D6 D(13,1,2,6) 85.4267 109.5519 60.6223 estimate D2E/DX2 ! ! D7 D(2,1,13,10) 0.3757 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -117.9205 -111.3138 -121.5547 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 122.5257 126.7789 122.5098 estimate D2E/DX2 ! ! D10 D(3,1,13,10) 118.3289 111.3138 121.5547 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 0.0328 0.0 0.0 estimate D2E/DX2 ! ! D12 D(3,1,13,16) -119.521 -121.9073 -115.9355 estimate D2E/DX2 ! ! D13 D(4,1,13,10) -122.2769 -126.7789 -122.5098 estimate D2E/DX2 ! ! D14 D(4,1,13,15) 119.4269 121.9073 115.9355 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -0.1269 0.0 0.0 estimate D2E/DX2 ! ! D16 D(1,2,5,7) -143.657 -120.8703 179.5692 estimate D2E/DX2 ! ! D17 D(1,2,5,8) -9.4697 -3.9481 -0.7143 estimate D2E/DX2 ! ! D18 D(1,2,5,9) 94.972 118.4866 69.5137 estimate D2E/DX2 ! ! D19 D(6,2,5,7) 36.4727 60.0208 0.5037 estimate D2E/DX2 ! ! D20 D(6,2,5,8) 170.66 176.943 -179.7799 estimate D2E/DX2 ! ! D21 D(6,2,5,9) -84.8983 -60.6223 -109.5519 estimate D2E/DX2 ! ! D22 D(2,5,9,10) 1.9796 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,5,9,11) -123.2369 -122.5098 111.3138 estimate D2E/DX2 ! ! D24 D(2,5,9,12) 124.6238 121.5547 -126.7789 estimate D2E/DX2 ! ! D25 D(7,5,9,10) -116.0901 -121.5547 -111.3138 estimate D2E/DX2 ! ! D26 D(7,5,9,11) 118.6934 115.9355 0.0 estimate D2E/DX2 ! ! D27 D(7,5,9,12) 6.5541 0.0 121.9073 estimate D2E/DX2 ! ! D28 D(8,5,9,10) 120.793 122.5098 126.7789 estimate D2E/DX2 ! ! D29 D(8,5,9,11) -4.4235 0.0 -121.9073 estimate D2E/DX2 ! ! D30 D(8,5,9,12) -116.5628 -115.9355 0.0 estimate D2E/DX2 ! ! D31 D(5,9,10,13) -96.5484 -118.4866 -69.5137 estimate D2E/DX2 ! ! D32 D(5,9,10,14) 87.6227 60.6223 109.5519 estimate D2E/DX2 ! ! D33 D(11,9,10,13) 20.791 3.9481 -179.5692 estimate D2E/DX2 ! ! D34 D(11,9,10,14) -155.0379 -176.943 -0.5037 estimate D2E/DX2 ! ! D35 D(12,9,10,13) 168.7983 120.8703 0.7143 estimate D2E/DX2 ! ! D36 D(12,9,10,14) -7.0306 -60.0208 179.7799 estimate D2E/DX2 ! ! D37 D(9,10,13,1) 96.1165 69.5137 118.4866 estimate D2E/DX2 ! ! D38 D(9,10,13,15) -152.6391 179.5692 -120.8703 estimate D2E/DX2 ! ! D39 D(9,10,13,16) 3.3326 -0.7143 -3.9481 estimate D2E/DX2 ! ! D40 D(14,10,13,1) -87.9005 -109.5519 -60.6223 estimate D2E/DX2 ! ! D41 D(14,10,13,15) 23.3439 0.5037 60.0208 estimate D2E/DX2 ! ! D42 D(14,10,13,16) 179.3156 -179.7799 176.943 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322113 1.028338 2.445578 2 6 0 0.235542 -0.155576 1.670349 3 1 0 1.020914 1.042781 3.286235 4 1 0 -0.472668 1.778486 2.473425 5 6 0 -1.072236 -0.028770 1.127546 6 1 0 0.972847 -0.948047 1.526904 7 1 0 -1.638036 -0.958243 1.021778 8 1 0 -1.724543 0.761783 1.507934 9 6 0 0.138699 1.099466 -1.106861 10 6 0 1.349811 0.842237 -0.415176 11 1 0 -0.208815 2.099249 -1.377122 12 1 0 -0.283453 0.410939 -1.844938 13 6 0 1.551035 2.118897 0.166860 14 1 0 1.994583 -0.038388 -0.383949 15 1 0 2.576606 2.426646 0.387606 16 1 0 0.829800 2.932908 0.055594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417789 0.000000 3 H 1.093268 2.159620 0.000000 4 H 1.093240 2.210675 1.852757 0.000000 5 C 2.190638 1.421618 3.192090 2.331747 0.000000 6 H 2.274536 1.091882 2.657246 3.227909 2.277481 7 H 3.133033 2.138974 4.025155 3.309840 1.093268 8 H 2.266943 2.170221 3.283116 1.879640 1.093240 9 C 3.557882 3.049165 4.481162 3.695035 2.780621 10 C 3.045441 2.566445 3.721403 3.541469 3.000826 11 H 4.005217 3.816905 4.937130 3.872882 3.398135 12 H 4.376805 3.598269 5.331936 4.533679 3.106636 13 C 2.809292 3.027247 3.342089 3.087312 3.523768 14 H 3.455616 2.707046 3.948064 4.189623 3.419077 15 H 3.357567 3.714012 3.568938 3.750843 4.459891 16 H 3.097927 3.535436 3.747819 2.979097 3.679451 6 7 8 9 10 6 H 0.000000 7 H 2.659317 0.000000 8 H 3.193712 1.789503 0.000000 9 C 3.438726 3.452833 3.228444 0.000000 10 C 2.668126 3.772770 3.627186 1.418234 0.000000 11 H 4.372151 4.140730 3.522753 1.092416 2.221426 12 H 3.846356 3.453638 3.666276 1.094093 2.213095 13 C 3.404433 4.513296 3.790731 2.157846 1.417433 14 H 2.350060 4.002265 4.248693 2.293822 1.091882 15 H 3.906226 5.442688 4.746239 3.152496 2.158666 16 H 4.152954 4.707948 3.653455 2.278252 2.205208 11 12 13 14 15 11 H 0.000000 12 H 1.753515 0.000000 13 C 2.341225 3.214000 0.000000 14 H 3.226584 2.743326 2.270243 0.000000 15 H 3.313612 4.150575 1.093268 2.647723 0.000000 16 H 1.956114 3.348385 1.093240 3.221570 1.848747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416067 -1.081909 -0.283526 2 6 0 1.292781 -0.004011 0.629197 3 1 0 1.793353 -2.035715 0.094817 4 1 0 1.482188 -0.938467 -1.365296 5 6 0 1.362436 1.107872 -0.253901 6 1 0 1.174206 -0.022177 1.714469 7 1 0 1.887351 1.988218 0.126482 8 1 0 1.637719 0.933498 -1.297446 9 6 0 -1.417896 1.069092 -0.264159 10 6 0 -1.273555 -0.003109 0.652868 11 1 0 -1.884462 0.972273 -1.247173 12 1 0 -1.563424 2.106705 0.050830 13 6 0 -1.393027 -1.088569 -0.250801 14 1 0 -1.175712 -0.019662 1.740232 15 1 0 -1.775364 -2.037612 0.134389 16 1 0 -1.496688 -0.943257 -1.329371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8922853 2.7253985 2.1376283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4123580420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.436302518 A.U. after 15 cycles Convg = 0.5114D-08 -V/T = 2.0040 ********************************************************************** 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 -- -11.18666 -11.18543 -11.17812 -11.17617 -11.17587 Alpha occ. eigenvalues -- -11.17064 -1.08249 -1.05732 -0.87866 -0.85901 Alpha occ. eigenvalues -- -0.78001 -0.75251 -0.64736 -0.63244 -0.57399 Alpha occ. eigenvalues -- -0.55992 -0.55307 -0.53630 -0.47868 -0.46982 Alpha occ. eigenvalues -- -0.44345 -0.31913 -0.21430 Alpha virt. eigenvalues -- 0.07746 0.14092 0.25010 0.26758 0.29344 Alpha virt. eigenvalues -- 0.30208 0.32862 0.33558 0.35016 0.36217 Alpha virt. eigenvalues -- 0.39892 0.40575 0.41656 0.49316 0.52656 Alpha virt. eigenvalues -- 0.53989 0.57448 0.87200 0.88648 0.97144 Alpha virt. eigenvalues -- 0.97761 0.98195 1.00070 1.02896 1.04282 Alpha virt. eigenvalues -- 1.08772 1.11222 1.12029 1.12319 1.16014 Alpha virt. eigenvalues -- 1.20789 1.22462 1.26893 1.28536 1.30660 Alpha virt. eigenvalues -- 1.33266 1.33525 1.34847 1.37806 1.38502 Alpha virt. eigenvalues -- 1.41059 1.42823 1.44316 1.60907 1.62827 Alpha virt. eigenvalues -- 1.69142 1.82202 1.89144 1.96723 2.35995 Alpha virt. eigenvalues -- 2.58950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335900 0.433009 0.379730 0.406858 -0.198064 -0.020137 2 C 0.433009 5.397174 -0.051275 -0.046375 0.393125 0.398128 3 H 0.379730 -0.051275 0.499155 -0.025708 0.006364 -0.000806 4 H 0.406858 -0.046375 -0.025708 0.462367 -0.011293 0.000787 5 C -0.198064 0.393125 0.006364 -0.011293 5.366275 -0.019949 6 H -0.020137 0.398128 -0.000806 0.000787 -0.019949 0.404183 7 H 0.006557 -0.054194 -0.000194 0.000528 0.377278 -0.001458 8 H -0.011101 -0.055217 0.000626 -0.002864 0.409394 0.001081 9 C -0.007733 -0.015201 -0.000038 0.000430 0.072830 0.000246 10 C -0.010946 -0.093036 -0.000046 0.000240 -0.018517 -0.001622 11 H 0.000061 0.000165 0.000000 -0.000004 -0.000378 0.000003 12 H -0.000031 0.000041 0.000000 0.000002 0.001118 0.000006 13 C 0.057812 -0.011077 0.000501 -0.002006 -0.006303 -0.000195 14 H -0.000580 -0.003084 -0.000004 0.000012 0.000528 0.001001 15 H -0.001027 -0.000198 0.000017 -0.000006 0.000000 0.000007 16 H -0.001649 0.000236 -0.000022 0.000214 0.000329 0.000010 7 8 9 10 11 12 1 C 0.006557 -0.011101 -0.007733 -0.010946 0.000061 -0.000031 2 C -0.054194 -0.055217 -0.015201 -0.093036 0.000165 0.000041 3 H -0.000194 0.000626 -0.000038 -0.000046 0.000000 0.000000 4 H 0.000528 -0.002864 0.000430 0.000240 -0.000004 0.000002 5 C 0.377278 0.409394 0.072830 -0.018517 -0.000378 0.001118 6 H -0.001458 0.001081 0.000246 -0.001622 0.000003 0.000006 7 H 0.524923 -0.036193 0.000008 -0.000027 -0.000001 0.000030 8 H -0.036193 0.495572 -0.001164 0.000288 0.000009 -0.000025 9 C 0.000008 -0.001164 5.341476 0.422584 0.404674 0.379111 10 C -0.000027 0.000288 0.422584 5.376249 -0.046888 -0.040617 11 H -0.000001 0.000009 0.404674 -0.046888 0.488847 -0.038764 12 H 0.000030 -0.000025 0.379111 -0.040617 -0.038764 0.504277 13 C -0.000018 0.000220 -0.213710 0.422276 -0.014631 0.006876 14 H 0.000007 0.000003 -0.017306 0.398798 0.000852 -0.000878 15 H 0.000000 0.000000 0.006555 -0.052254 0.000582 -0.000135 16 H 0.000001 0.000003 -0.009617 -0.049380 -0.002851 0.000554 13 14 15 16 1 C 0.057812 -0.000580 -0.001027 -0.001649 2 C -0.011077 -0.003084 -0.000198 0.000236 3 H 0.000501 -0.000004 0.000017 -0.000022 4 H -0.002006 0.000012 -0.000006 0.000214 5 C -0.006303 0.000528 0.000000 0.000329 6 H -0.000195 0.001001 0.000007 0.000010 7 H -0.000018 0.000007 0.000000 0.000001 8 H 0.000220 0.000003 0.000000 0.000003 9 C -0.213710 -0.017306 0.006555 -0.009617 10 C 0.422276 0.398798 -0.052254 -0.049380 11 H -0.014631 0.000852 0.000582 -0.002851 12 H 0.006876 -0.000878 -0.000135 0.000554 13 C 5.359571 -0.020319 0.378461 0.408139 14 H -0.020319 0.399295 -0.000676 0.000811 15 H 0.378461 -0.000676 0.508754 -0.026220 16 H 0.408139 0.000811 -0.026220 0.463764 Mulliken atomic charges: 1 1 C -0.368659 2 C -0.292224 3 H 0.191698 4 H 0.216818 5 C -0.372734 6 H 0.238714 7 H 0.182752 8 H 0.199368 9 C -0.363147 10 C -0.307102 11 H 0.208321 12 H 0.188434 13 C -0.365596 14 H 0.241539 15 H 0.186138 16 H 0.215680 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039857 2 C -0.053510 5 C 0.009385 9 C 0.033608 10 C -0.065563 13 C 0.036222 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 659.1612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0601 Y= -0.2864 Z= 0.4284 Tot= 0.5188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6680 YY= -40.7087 ZZ= -34.0551 XY= -0.0484 XZ= 0.4075 YZ= 0.1109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1907 YY= -2.2314 ZZ= 4.4222 XY= -0.0484 XZ= 0.4075 YZ= 0.1109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7937 YYY= -0.7945 ZZZ= 2.8053 XYY= 0.1241 XXY= 0.3557 XXZ= -4.4687 XZZ= -0.2875 YZZ= -0.8381 YYZ= 0.8749 XYZ= 0.7410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -556.1957 YYYY= -281.6083 ZZZZ= -103.6667 XXXY= 2.5514 XXXZ= 4.0651 YYYX= -1.7572 YYYZ= -0.4864 ZZZX= -0.2178 ZZZY= 0.9470 XXYY= -120.5133 XXZZ= -96.0373 YYZZ= -68.9423 XXYZ= -2.4207 YYXZ= 1.1494 ZZXY= -0.2718 N-N= 2.184123580420D+02 E-N=-9.743922077750D+02 KE= 2.305175753901D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.066443756 -0.026777773 0.010979417 2 6 -0.081293453 0.081950908 0.039348102 3 1 0.001164637 0.011718111 -0.014835319 4 1 0.015292538 -0.016169278 -0.001555339 5 6 0.000573398 -0.055733242 -0.011454101 6 1 -0.016491862 0.013495106 0.007993728 7 1 0.005645285 0.008529590 -0.025213927 8 1 0.013914523 -0.009139171 -0.013832077 9 6 -0.014754651 -0.078448902 -0.034608248 10 6 -0.049266198 0.116097962 -0.034061040 11 1 0.005346553 -0.012112053 0.021776823 12 1 0.005543618 -0.003923519 0.014290928 13 6 0.064071964 -0.026968819 0.023649332 14 1 -0.015433527 0.016619136 -0.000249724 15 1 -0.013441136 -0.001687857 0.015294485 16 1 0.012684556 -0.017450197 0.002476962 ------------------------------------------------------------------- Cartesian Forces: Max 0.116097962 RMS 0.034844024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.142255579 RMS 0.027941706 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 --- 0.00577 0.01781 0.01828 0.01865 0.02346 Eigenvalues --- 0.03784 0.04202 0.04344 0.04440 0.05213 Eigenvalues --- 0.05377 0.05493 0.05579 0.06353 0.06691 Eigenvalues --- 0.07094 0.07407 0.07550 0.08286 0.08305 Eigenvalues --- 0.08691 0.11068 0.12253 0.13263 0.14247 Eigenvalues --- 0.15920 0.15999 0.21991 0.34344 0.34437 Eigenvalues --- 0.34438 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34535 0.34596 0.34596 0.39448 0.40016 Eigenvalues --- 0.42252 0.427221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D29 D30 D15 D26 D27 1 0.23429 0.23182 0.22804 0.22452 0.22206 D12 D14 D23 D24 D11 1 0.22175 0.22097 0.21747 0.21500 0.21468 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04367 -0.04367 0.00789 0.04440 2 R2 0.00296 -0.00296 -0.00118 0.01781 3 R3 0.00218 -0.00218 -0.00196 0.01828 4 R4 -0.56143 0.56143 0.00094 0.01865 5 R5 -0.01883 0.01883 -0.00440 0.02346 6 R6 0.00000 0.00000 -0.00345 0.03784 7 R7 -0.00296 0.00296 0.00521 0.04202 8 R8 -0.00218 0.00218 0.00636 0.04344 9 R9 0.56141 -0.56141 0.00054 0.00577 10 R10 -0.05772 0.05772 -0.00471 0.05213 11 R11 -0.00256 0.00256 0.00299 0.05377 12 R12 -0.00258 0.00258 -0.01059 0.05493 13 R13 0.03261 -0.03261 0.00281 0.05579 14 R14 0.00000 0.00000 -0.00835 0.06353 15 R15 0.00296 -0.00296 -0.00211 0.06691 16 R16 0.00218 -0.00218 0.00902 0.07094 17 A1 -0.01087 0.01087 0.00243 0.07407 18 A2 -0.01799 0.01799 -0.01022 0.07550 19 A3 0.12364 -0.12364 -0.00885 0.08286 20 A4 -0.00843 0.00843 -0.00204 0.08305 21 A5 -0.04153 0.04153 0.00052 0.08691 22 A6 0.01738 -0.01738 -0.00272 0.11068 23 A7 0.01115 -0.01115 -0.00920 0.12253 24 A8 -0.01239 0.01239 0.00089 0.13263 25 A9 0.00123 -0.00123 -0.00132 0.14247 26 A10 0.03792 -0.03792 0.00063 0.15920 27 A11 0.03515 -0.03515 0.00069 0.15999 28 A12 -0.13473 0.13473 0.12424 0.21991 29 A13 0.01332 -0.01332 -0.00463 0.34344 30 A14 0.04526 -0.04526 -0.00474 0.34437 31 A15 -0.02477 0.02477 -0.00569 0.34438 32 A16 -0.06513 0.06513 -0.00465 0.34438 33 A17 0.10161 -0.10161 0.00624 0.34440 34 A18 0.05889 -0.05889 -0.01671 0.34441 35 A19 0.08508 -0.08508 -0.00318 0.34441 36 A20 0.06365 -0.06365 -0.00913 0.34535 37 A21 -0.18005 0.18005 -0.01126 0.34596 38 A22 -0.00165 0.00165 -0.01099 0.34596 39 A23 0.01200 -0.01200 0.00342 0.39448 40 A24 -0.00967 0.00967 -0.00537 0.40016 41 A25 0.10158 -0.10158 -0.00082 0.42252 42 A26 -0.01203 0.01203 -0.01507 0.42722 43 A27 0.01039 -0.01039 0.000001000.00000 44 A28 -0.02097 0.02097 0.000001000.00000 45 A29 -0.00830 0.00830 0.000001000.00000 46 A30 -0.01180 0.01180 0.000001000.00000 47 D1 -0.11699 0.11699 0.000001000.00000 48 D2 -0.11792 0.11792 0.000001000.00000 49 D3 0.00237 -0.00237 0.000001000.00000 50 D4 0.00143 -0.00143 0.000001000.00000 51 D5 -0.09930 0.09930 0.000001000.00000 52 D6 -0.10024 0.10024 0.000001000.00000 53 D7 -0.01253 0.01253 0.000001000.00000 54 D8 -0.02819 0.02819 0.000001000.00000 55 D9 -0.01633 0.01633 0.000001000.00000 56 D10 0.01664 -0.01664 0.000001000.00000 57 D11 0.00099 -0.00099 0.000001000.00000 58 D12 0.01284 -0.01284 0.000001000.00000 59 D13 0.00338 -0.00338 0.000001000.00000 60 D14 -0.01228 0.01228 0.000001000.00000 61 D15 -0.00042 0.00042 0.000001000.00000 62 D16 -0.11674 0.11674 0.000001000.00000 63 D17 -0.00515 0.00515 0.000001000.00000 64 D18 -0.10483 0.10483 0.000001000.00000 65 D19 -0.11578 0.11578 0.000001000.00000 66 D20 -0.00418 0.00418 0.000001000.00000 67 D21 -0.10387 0.10387 0.000001000.00000 68 D22 0.00241 -0.00241 0.000001000.00000 69 D23 -0.08259 0.08259 0.000001000.00000 70 D24 0.05916 -0.05916 0.000001000.00000 71 D25 0.02950 -0.02950 0.000001000.00000 72 D26 -0.05550 0.05550 0.000001000.00000 73 D27 0.08625 -0.08625 0.000001000.00000 74 D28 0.00219 -0.00219 0.000001000.00000 75 D29 -0.08281 0.08281 0.000001000.00000 76 D30 0.05894 -0.05894 0.000001000.00000 77 D31 0.08606 -0.08606 0.000001000.00000 78 D32 0.07693 -0.07693 0.000001000.00000 79 D33 0.18540 -0.18540 0.000001000.00000 80 D34 0.17627 -0.17627 0.000001000.00000 81 D35 0.06036 -0.06036 0.000001000.00000 82 D36 0.05123 -0.05123 0.000001000.00000 83 D37 0.06352 -0.06352 0.000001000.00000 84 D38 0.10211 -0.10211 0.000001000.00000 85 D39 -0.01324 0.01324 0.000001000.00000 86 D40 0.07362 -0.07362 0.000001000.00000 87 D41 0.11221 -0.11221 0.000001000.00000 88 D42 -0.00314 0.00314 0.000001000.00000 RFO step: Lambda0=4.576172274D-02 Lambda=-6.25034307D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.059 Iteration 1 RMS(Cart)= 0.04248029 RMS(Int)= 0.00066666 Iteration 2 RMS(Cart)= 0.00111342 RMS(Int)= 0.00024378 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00024378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67923 -0.02468 0.00000 0.01358 0.01376 2.69299 R2 2.06598 -0.01051 0.00000 0.00025 0.00025 2.06623 R3 2.06592 -0.02225 0.00000 -0.00087 -0.00087 2.06505 R4 5.30879 -0.00374 0.00000 -0.19560 -0.19598 5.11281 R5 2.68647 -0.00243 0.00000 -0.00667 -0.00662 2.67985 R6 2.06336 -0.02198 0.00000 -0.00160 -0.00160 2.06176 R7 2.06598 -0.00773 0.00000 -0.00158 -0.00158 2.06440 R8 2.06592 -0.01972 0.00000 -0.00219 -0.00219 2.06373 R9 5.25461 -0.00860 0.00000 0.19132 0.19170 5.44631 R10 2.68007 -0.01501 0.00000 -0.02074 -0.02087 2.65921 R11 2.06437 -0.01817 0.00000 -0.00220 -0.00220 2.06216 R12 2.06754 -0.00931 0.00000 -0.00157 -0.00157 2.06597 R13 2.67856 -0.01420 0.00000 0.01034 0.01019 2.68875 R14 2.06336 -0.02252 0.00000 -0.00164 -0.00164 2.06172 R15 2.06598 -0.01000 0.00000 0.00029 0.00029 2.06627 R16 2.06592 -0.02161 0.00000 -0.00082 -0.00082 2.06510 A1 2.06066 0.00275 0.00000 -0.00284 -0.00292 2.05774 A2 2.14423 -0.00359 0.00000 -0.00683 -0.00740 2.13682 A3 1.47802 0.01648 0.00000 0.04526 0.04556 1.52358 A4 2.02198 0.00186 0.00000 -0.00299 -0.00311 2.01888 A5 1.91662 -0.01208 0.00000 -0.01666 -0.01657 1.90006 A6 1.64318 -0.00824 0.00000 0.00501 0.00485 1.64802 A7 1.76243 0.14024 0.00000 0.01839 0.01857 1.78100 A8 2.26096 -0.07100 0.00000 -0.01166 -0.01175 2.24921 A9 2.25980 -0.06926 0.00000 -0.00673 -0.00683 2.25297 A10 2.02327 0.00103 0.00000 0.01408 0.01396 2.03723 A11 2.07207 -0.00102 0.00000 0.01238 0.01166 2.08372 A12 1.51316 0.01644 0.00000 -0.04405 -0.04389 1.46926 A13 1.91734 0.00890 0.00000 0.00570 0.00544 1.92279 A14 2.08587 -0.01734 0.00000 0.01203 0.01174 2.09761 A15 1.81938 -0.01150 0.00000 -0.01046 -0.00996 1.80942 A16 1.47705 0.02152 0.00000 -0.01944 -0.01976 1.45729 A17 2.01707 -0.01740 0.00000 0.03245 0.03259 2.04966 A18 1.68979 -0.00958 0.00000 0.01880 0.01887 1.70866 A19 2.16314 -0.00863 0.00000 0.02814 0.02811 2.19125 A20 2.14643 -0.00210 0.00000 0.02163 0.02173 2.16816 A21 1.86117 0.01172 0.00000 -0.06029 -0.06024 1.80093 A22 1.72960 0.14226 0.00000 0.01433 0.01408 1.74368 A23 2.29763 -0.07219 0.00000 -0.00343 -0.00328 2.29435 A24 2.25344 -0.06934 0.00000 -0.01050 -0.01041 2.24303 A25 1.49204 0.01904 0.00000 0.03770 0.03736 1.52940 A26 1.93463 -0.01259 0.00000 -0.00661 -0.00617 1.92846 A27 1.65390 -0.01131 0.00000 0.00224 0.00213 1.65603 A28 2.05966 0.00270 0.00000 -0.00613 -0.00619 2.05347 A29 2.13553 -0.00395 0.00000 -0.00355 -0.00397 2.13156 A30 2.01509 0.00279 0.00000 -0.00408 -0.00424 2.01086 D1 2.72116 0.01115 0.00000 -0.03777 -0.03775 2.68341 D2 -0.42270 0.00383 0.00000 -0.03974 -0.03965 -0.46234 D3 -0.05118 0.00749 0.00000 0.00276 0.00278 -0.04841 D4 3.08814 0.00018 0.00000 0.00080 0.00088 3.08903 D5 -1.64835 0.00644 0.00000 -0.03285 -0.03238 -1.68073 D6 1.49098 -0.00087 0.00000 -0.03482 -0.03427 1.45671 D7 0.00656 0.00032 0.00000 -0.00420 -0.00401 0.00255 D8 -2.05810 -0.00856 0.00000 -0.01154 -0.01132 -2.06942 D9 2.13848 -0.00225 0.00000 -0.00602 -0.00572 2.13276 D10 2.06523 0.00812 0.00000 0.00757 0.00751 2.07274 D11 0.00057 -0.00075 0.00000 0.00023 0.00020 0.00078 D12 -2.08604 0.00555 0.00000 0.00574 0.00580 -2.08023 D13 -2.13414 0.00297 0.00000 0.00178 0.00158 -2.13255 D14 2.08439 -0.00591 0.00000 -0.00555 -0.00573 2.07866 D15 -0.00222 0.00039 0.00000 -0.00004 -0.00013 -0.00234 D16 -2.50729 -0.01792 0.00000 -0.04472 -0.04462 -2.55191 D17 -0.16528 -0.00308 0.00000 -0.00284 -0.00251 -0.16778 D18 1.65757 -0.00725 0.00000 -0.03806 -0.03756 1.62001 D19 0.63657 -0.01061 0.00000 -0.04274 -0.04272 0.59385 D20 2.97858 0.00423 0.00000 -0.00086 -0.00060 2.97798 D21 -1.48175 0.00006 0.00000 -0.03609 -0.03565 -1.51741 D22 0.03455 -0.00011 0.00000 0.00081 0.00067 0.03522 D23 -2.15089 0.00235 0.00000 -0.02813 -0.02837 -2.17926 D24 2.17510 -0.00014 0.00000 0.02036 0.02014 2.19523 D25 -2.02615 -0.00727 0.00000 0.00835 0.00844 -2.01771 D26 2.07159 -0.00480 0.00000 -0.02060 -0.02060 2.05100 D27 0.11439 -0.00729 0.00000 0.02790 0.02791 0.14230 D28 2.10824 0.00222 0.00000 0.00148 0.00171 2.10995 D29 -0.07720 0.00468 0.00000 -0.02747 -0.02732 -0.10453 D30 -2.03440 0.00220 0.00000 0.02103 0.02118 -2.01322 D31 -1.68509 0.00940 0.00000 0.03139 0.03110 -1.65399 D32 1.52930 -0.00058 0.00000 0.02591 0.02548 1.55479 D33 0.36287 0.00117 0.00000 0.06432 0.06433 0.42720 D34 -2.70592 -0.00881 0.00000 0.05883 0.05872 -2.64721 D35 2.94609 0.00688 0.00000 0.02237 0.02246 2.96854 D36 -0.12271 -0.00309 0.00000 0.01688 0.01684 -0.10587 D37 1.67755 -0.00984 0.00000 0.01980 0.01922 1.69677 D38 -2.66406 -0.01357 0.00000 0.03188 0.03161 -2.63244 D39 0.05816 -0.00863 0.00000 -0.00679 -0.00686 0.05130 D40 -1.53415 -0.00078 0.00000 0.02546 0.02498 -1.50917 D41 0.40743 -0.00451 0.00000 0.03755 0.03738 0.44480 D42 3.12965 0.00043 0.00000 -0.00113 -0.00110 3.12855 Item Value Threshold Converged? Maximum Force 0.142256 0.000450 NO RMS Force 0.027942 0.000300 NO Maximum Displacement 0.137511 0.001800 NO RMS Displacement 0.042346 0.001200 NO Predicted change in Energy=-1.984815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351078 1.053543 2.406813 2 6 0 0.220380 -0.159440 1.670324 3 1 0 1.062562 1.074021 3.236811 4 1 0 -0.441618 1.804816 2.444110 5 6 0 -1.103971 -0.062199 1.172641 6 1 0 0.953300 -0.954420 1.524731 7 1 0 -1.662623 -0.996090 1.076922 8 1 0 -1.757697 0.731612 1.540268 9 6 0 0.162187 1.111953 -1.134849 10 6 0 1.345621 0.848082 -0.420676 11 1 0 -0.182168 2.098357 -1.449889 12 1 0 -0.259996 0.446638 -1.892702 13 6 0 1.534514 2.107475 0.213894 14 1 0 1.992632 -0.029975 -0.394014 15 1 0 2.559596 2.412465 0.441395 16 1 0 0.818403 2.925865 0.105985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425071 0.000000 3 H 1.093402 2.164389 0.000000 4 H 1.092780 2.212530 1.850674 0.000000 5 C 2.210255 1.418115 3.200884 2.353952 0.000000 6 H 2.274348 1.091037 2.656639 3.225591 2.269888 7 H 3.166164 2.144250 4.046865 3.347407 1.092431 8 H 2.302492 2.173402 3.308983 1.923737 1.092081 9 C 3.547176 3.080393 4.463578 3.695076 2.882065 10 C 3.004334 2.579447 3.675375 3.509496 3.060682 11 H 4.031146 3.872393 4.956186 3.913657 3.520709 12 H 4.384926 3.645990 5.334293 4.548140 3.219867 13 C 2.705584 2.997839 3.229364 2.995089 3.547997 14 H 3.422476 2.723808 3.907266 4.164970 3.470504 15 H 3.253781 3.687397 3.441931 3.658878 4.481117 16 H 3.002964 3.510541 3.645684 2.882920 3.709691 6 7 8 9 10 6 H 0.000000 7 H 2.654302 0.000000 8 H 3.192562 1.791279 0.000000 9 C 3.459642 3.558891 3.314644 0.000000 10 C 2.680958 3.833184 3.672799 1.407192 0.000000 11 H 4.411020 4.260531 3.645727 1.091249 2.226344 12 H 3.887660 3.587128 3.756275 1.093263 2.214956 13 C 3.381021 4.538569 3.806694 2.166438 1.422825 14 H 2.369893 4.056836 4.287940 2.281088 1.091016 15 H 3.884549 5.463449 4.761492 3.150151 2.159675 16 H 4.133721 4.741301 3.675351 2.293593 2.207377 11 12 13 14 15 11 H 0.000000 12 H 1.711817 0.000000 13 C 2.390659 3.227444 0.000000 14 H 3.220935 2.747282 2.268946 0.000000 15 H 3.345578 4.154828 1.093421 2.642891 0.000000 16 H 2.026488 3.362182 1.092805 3.219597 1.846032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347894 -1.106706 -0.275419 2 6 0 1.298549 -0.001305 0.622624 3 1 0 1.698967 -2.066464 0.113347 4 1 0 1.421015 -0.979231 -1.358272 5 6 0 1.434604 1.101780 -0.258137 6 1 0 1.181724 -0.005096 1.707382 7 1 0 1.975673 1.970918 0.122979 8 1 0 1.696365 0.923905 -1.303357 9 6 0 -1.447350 1.077084 -0.263907 10 6 0 -1.280707 0.017917 0.647457 11 1 0 -1.947659 1.008889 -1.231308 12 1 0 -1.607106 2.118871 0.026581 13 6 0 -1.357452 -1.087407 -0.245178 14 1 0 -1.187977 0.008193 1.734482 15 1 0 -1.742611 -2.031954 0.148590 16 1 0 -1.461622 -0.956214 -1.325067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8653043 2.7210324 2.1236898 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0953099275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.442646319 A.U. after 14 cycles Convg = 0.4921D-08 -V/T = 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.069435304 -0.011945395 0.001557061 2 6 -0.092272418 0.072078490 0.028218005 3 1 -0.000091979 0.010148554 -0.014829343 4 1 0.013514532 -0.016711852 -0.001537541 5 6 0.011575698 -0.059853744 0.007640198 6 1 -0.015683150 0.013027738 0.007627800 7 1 0.005754298 0.008190938 -0.025867181 8 1 0.014060459 -0.007293242 -0.013181559 9 6 -0.001053669 -0.071610651 -0.047249816 10 6 -0.057063597 0.105774506 -0.040542253 11 1 0.006083654 -0.005482097 0.028320997 12 1 0.006125209 -0.010494581 0.016111256 13 6 0.057263634 -0.021642290 0.038302634 14 1 -0.015948268 0.015074062 0.001001415 15 1 -0.013282267 -0.001814342 0.013905027 16 1 0.011582560 -0.017446095 0.000523300 ------------------------------------------------------------------- Cartesian Forces: Max 0.105774506 RMS 0.034441173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.131810412 RMS 0.026162598 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 --- -0.02976 0.00573 0.01767 0.01828 0.01857 Eigenvalues --- 0.02333 0.03631 0.04219 0.04296 0.05004 Eigenvalues --- 0.05246 0.05433 0.05696 0.06283 0.06650 Eigenvalues --- 0.06931 0.07285 0.07571 0.08222 0.08236 Eigenvalues --- 0.08582 0.10934 0.12193 0.13247 0.14390 Eigenvalues --- 0.15935 0.15999 0.21977 0.34333 0.34432 Eigenvalues --- 0.34437 0.34438 0.34440 0.34441 0.34442 Eigenvalues --- 0.34518 0.34596 0.34597 0.39027 0.39673 Eigenvalues --- 0.39937 0.427141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 A21 D33 D34 1 0.54991 -0.54938 0.20496 -0.20419 -0.18859 A12 A3 D2 D16 D1 1 0.13482 -0.12619 0.11921 0.11884 0.11772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04490 -0.04490 -0.00237 -0.02976 2 R2 0.00284 -0.00284 0.00097 0.00573 3 R3 0.00200 -0.00200 -0.00105 0.01767 4 R4 -0.54991 0.54991 -0.00192 0.01828 5 R5 -0.01346 0.01346 -0.00196 0.01857 6 R6 -0.00015 0.00015 -0.00499 0.02333 7 R7 -0.00296 0.00296 -0.00094 0.03631 8 R8 -0.00228 0.00228 -0.00508 0.04219 9 R9 0.54938 -0.54938 0.00558 0.04296 10 R10 -0.06075 0.06075 -0.00929 0.05004 11 R11 -0.00264 0.00264 -0.00206 0.05246 12 R12 -0.00260 0.00260 -0.00578 0.05433 13 R13 0.03054 -0.03054 -0.00336 0.05696 14 R14 -0.00015 0.00015 -0.01045 0.06283 15 R15 0.00284 -0.00284 0.00309 0.06650 16 R16 0.00200 -0.00200 0.00937 0.06931 17 A1 -0.01051 0.01051 0.00189 0.07285 18 A2 -0.02300 0.02300 -0.01017 0.07571 19 A3 0.12619 -0.12619 -0.00472 0.08222 20 A4 -0.00944 0.00944 -0.00826 0.08236 21 A5 -0.04112 0.04112 0.00280 0.08582 22 A6 0.01833 -0.01833 -0.00263 0.10934 23 A7 0.01503 -0.01503 -0.00940 0.12193 24 A8 -0.01424 0.01424 0.00126 0.13247 25 A9 -0.00080 0.00080 -0.00089 0.14390 26 A10 0.03769 -0.03769 -0.00135 0.15935 27 A11 0.03264 -0.03264 -0.00045 0.15999 28 A12 -0.13482 0.13482 0.11498 0.21977 29 A13 0.01286 -0.01286 -0.00350 0.34333 30 A14 0.04393 -0.04393 -0.00150 0.34432 31 A15 -0.02496 0.02496 0.00246 0.34437 32 A16 -0.05631 0.05631 -0.00186 0.34438 33 A17 0.10981 -0.10981 -0.00122 0.34440 34 A18 0.07373 -0.07373 -0.00040 0.34441 35 A19 0.08957 -0.08957 -0.01898 0.34442 36 A20 0.06919 -0.06919 -0.00646 0.34518 37 A21 -0.20496 0.20496 0.00000 0.34596 38 A22 -0.00355 0.00355 -0.01536 0.34597 39 A23 0.01255 -0.01255 -0.01171 0.39027 40 A24 -0.00798 0.00798 -0.00625 0.39673 41 A25 0.09809 -0.09809 0.00630 0.39937 42 A26 -0.00599 0.00599 -0.01477 0.42714 43 A27 0.00892 -0.00892 0.000001000.00000 44 A28 -0.02225 0.02225 0.000001000.00000 45 A29 -0.00978 0.00978 0.000001000.00000 46 A30 -0.01314 0.01314 0.000001000.00000 47 D1 -0.11772 0.11772 0.000001000.00000 48 D2 -0.11921 0.11921 0.000001000.00000 49 D3 0.00469 -0.00469 0.000001000.00000 50 D4 0.00320 -0.00320 0.000001000.00000 51 D5 -0.09719 0.09719 0.000001000.00000 52 D6 -0.09868 0.09868 0.000001000.00000 53 D7 -0.01394 0.01394 0.000001000.00000 54 D8 -0.02856 0.02856 0.000001000.00000 55 D9 -0.01637 0.01637 0.000001000.00000 56 D10 0.01528 -0.01528 0.000001000.00000 57 D11 0.00066 -0.00066 0.000001000.00000 58 D12 0.01285 -0.01285 0.000001000.00000 59 D13 0.00148 -0.00148 0.000001000.00000 60 D14 -0.01315 0.01315 0.000001000.00000 61 D15 -0.00096 0.00096 0.000001000.00000 62 D16 -0.11884 0.11884 0.000001000.00000 63 D17 -0.00193 0.00193 0.000001000.00000 64 D18 -0.10467 0.10467 0.000001000.00000 65 D19 -0.11730 0.11730 0.000001000.00000 66 D20 -0.00039 0.00039 0.000001000.00000 67 D21 -0.10313 0.10313 0.000001000.00000 68 D22 0.00269 -0.00269 0.000001000.00000 69 D23 -0.09602 0.09602 0.000001000.00000 70 D24 0.06423 -0.06423 0.000001000.00000 71 D25 0.03151 -0.03151 0.000001000.00000 72 D26 -0.06721 0.06721 0.000001000.00000 73 D27 0.09304 -0.09304 0.000001000.00000 74 D28 0.00597 -0.00597 0.000001000.00000 75 D29 -0.09274 0.09274 0.000001000.00000 76 D30 0.06751 -0.06751 0.000001000.00000 77 D31 0.08440 -0.08440 0.000001000.00000 78 D32 0.06880 -0.06880 0.000001000.00000 79 D33 0.20419 -0.20419 0.000001000.00000 80 D34 0.18859 -0.18859 0.000001000.00000 81 D35 0.03670 -0.03670 0.000001000.00000 82 D36 0.02110 -0.02110 0.000001000.00000 83 D37 0.05325 -0.05325 0.000001000.00000 84 D38 0.09649 -0.09649 0.000001000.00000 85 D39 -0.01869 0.01869 0.000001000.00000 86 D40 0.06931 -0.06931 0.000001000.00000 87 D41 0.11255 -0.11255 0.000001000.00000 88 D42 -0.00263 0.00263 0.000001000.00000 RFO step: Lambda0=1.870973617D-04 Lambda=-5.64842336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.08247882 RMS(Int)= 0.00306110 Iteration 2 RMS(Cart)= 0.00401616 RMS(Int)= 0.00077003 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00076999 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69299 -0.01527 0.00000 -0.01273 -0.01264 2.68035 R2 2.06623 -0.01113 0.00000 -0.00943 -0.00943 2.05680 R3 2.06505 -0.02135 0.00000 -0.01789 -0.01789 2.04716 R4 5.11281 -0.01553 0.00000 -0.01723 -0.01675 5.09606 R5 2.67985 -0.02071 0.00000 -0.01414 -0.01415 2.66569 R6 2.06176 -0.02105 0.00000 -0.01745 -0.01745 2.04431 R7 2.06440 -0.00768 0.00000 -0.00623 -0.00623 2.05817 R8 2.06373 -0.01816 0.00000 -0.01499 -0.01499 2.04874 R9 5.44631 0.00135 0.00000 -0.04141 -0.04189 5.40442 R10 2.65921 -0.02622 0.00000 -0.01394 -0.01385 2.64535 R11 2.06216 -0.01505 0.00000 -0.01235 -0.01235 2.04981 R12 2.06597 -0.00715 0.00000 -0.00582 -0.00582 2.06015 R13 2.68875 -0.00447 0.00000 -0.00522 -0.00533 2.68342 R14 2.06172 -0.02157 0.00000 -0.01788 -0.01788 2.04384 R15 2.06627 -0.01007 0.00000 -0.00855 -0.00855 2.05772 R16 2.06510 -0.02071 0.00000 -0.01736 -0.01736 2.04774 A1 2.05774 0.00219 0.00000 0.00963 0.01021 2.06796 A2 2.13682 -0.00446 0.00000 -0.00758 -0.00740 2.12942 A3 1.52358 0.01903 0.00000 0.02690 0.02479 1.54837 A4 2.01888 0.00249 0.00000 0.00080 0.00029 2.01917 A5 1.90006 -0.01110 0.00000 -0.02418 -0.02340 1.87665 A6 1.64802 -0.00964 0.00000 -0.01178 -0.01116 1.63686 A7 1.78100 0.12947 0.00000 0.15296 0.15318 1.93417 A8 2.24921 -0.06527 0.00000 -0.07694 -0.07715 2.17207 A9 2.25297 -0.06423 0.00000 -0.07611 -0.07629 2.17668 A10 2.03723 0.00192 0.00000 0.01139 0.01267 2.04990 A11 2.08372 -0.00124 0.00000 -0.00030 0.00012 2.08384 A12 1.46926 0.01307 0.00000 0.03040 0.02821 1.49747 A13 1.92279 0.00887 0.00000 0.01264 0.01125 1.93404 A14 2.09761 -0.01756 0.00000 -0.04295 -0.04182 2.05579 A15 1.80942 -0.00963 0.00000 -0.02037 -0.02075 1.78868 A16 1.45729 0.01679 0.00000 0.03043 0.02849 1.48578 A17 2.04966 -0.01562 0.00000 -0.03845 -0.03856 2.01110 A18 1.70866 -0.01085 0.00000 -0.02230 -0.02061 1.68805 A19 2.19125 -0.00928 0.00000 -0.02266 -0.02195 2.16930 A20 2.16816 -0.00346 0.00000 -0.01066 -0.01039 2.15777 A21 1.80093 0.01554 0.00000 0.04390 0.04331 1.84424 A22 1.74368 0.13181 0.00000 0.15933 0.15953 1.90321 A23 2.29435 -0.06706 0.00000 -0.08216 -0.08246 2.21189 A24 2.24303 -0.06407 0.00000 -0.07540 -0.07564 2.16739 A25 1.52940 0.01825 0.00000 0.02495 0.02254 1.55195 A26 1.92846 -0.01055 0.00000 -0.02738 -0.02663 1.90183 A27 1.65603 -0.01153 0.00000 -0.01391 -0.01313 1.64290 A28 2.05347 0.00341 0.00000 0.01523 0.01603 2.06950 A29 2.13156 -0.00533 0.00000 -0.01091 -0.01076 2.12080 A30 2.01086 0.00305 0.00000 0.00178 0.00111 2.01197 D1 2.68341 0.01025 0.00000 0.03477 0.03552 2.71893 D2 -0.46234 0.00305 0.00000 0.01573 0.01570 -0.44664 D3 -0.04841 0.00897 0.00000 0.02641 0.02646 -0.02194 D4 3.08903 0.00177 0.00000 0.00738 0.00665 3.09567 D5 -1.68073 0.00830 0.00000 0.02325 0.02409 -1.65663 D6 1.45671 0.00110 0.00000 0.00422 0.00428 1.46099 D7 0.00255 0.00087 0.00000 0.00443 0.00449 0.00704 D8 -2.06942 -0.00851 0.00000 -0.01776 -0.01720 -2.08662 D9 2.13276 -0.00316 0.00000 -0.00471 -0.00481 2.12795 D10 2.07274 0.00866 0.00000 0.02126 0.02084 2.09358 D11 0.00078 -0.00073 0.00000 -0.00093 -0.00085 -0.00008 D12 -2.08023 0.00462 0.00000 0.01212 0.01154 -2.06870 D13 -2.13255 0.00410 0.00000 0.01029 0.01039 -2.12216 D14 2.07866 -0.00528 0.00000 -0.01190 -0.01130 2.06737 D15 -0.00234 0.00007 0.00000 0.00115 0.00109 -0.00125 D16 -2.55191 -0.01805 0.00000 -0.04569 -0.04678 -2.59869 D17 -0.16778 -0.00152 0.00000 -0.00850 -0.00871 -0.17649 D18 1.62001 -0.00536 0.00000 -0.01504 -0.01681 1.60320 D19 0.59385 -0.01082 0.00000 -0.02660 -0.02690 0.56695 D20 2.97798 0.00571 0.00000 0.01059 0.01117 2.98915 D21 -1.51741 0.00187 0.00000 0.00405 0.00307 -1.51434 D22 0.03522 -0.00021 0.00000 -0.00032 -0.00046 0.03476 D23 -2.17926 0.00489 0.00000 0.01817 0.01845 -2.16081 D24 2.19523 -0.00170 0.00000 -0.00735 -0.00773 2.18751 D25 -2.01771 -0.00702 0.00000 -0.02387 -0.02328 -2.04099 D26 2.05100 -0.00192 0.00000 -0.00538 -0.00437 2.04663 D27 0.14230 -0.00851 0.00000 -0.03090 -0.03055 0.11175 D28 2.10995 0.00124 0.00000 0.00574 0.00519 2.11513 D29 -0.10453 0.00634 0.00000 0.02423 0.02410 -0.08043 D30 -2.01322 -0.00025 0.00000 -0.00128 -0.00208 -2.01530 D31 -1.65399 0.00729 0.00000 0.01269 0.01437 -1.63962 D32 1.55479 -0.00296 0.00000 -0.01475 -0.01373 1.54105 D33 0.42720 -0.00219 0.00000 -0.01882 -0.01845 0.40876 D34 -2.64721 -0.01243 0.00000 -0.04626 -0.04654 -2.69375 D35 2.96854 0.00894 0.00000 0.01864 0.01980 2.98834 D36 -0.10587 -0.00130 0.00000 -0.00880 -0.00830 -0.11417 D37 1.69677 -0.01193 0.00000 -0.02816 -0.02901 1.66776 D38 -2.63244 -0.01340 0.00000 -0.04318 -0.04403 -2.67647 D39 0.05130 -0.00972 0.00000 -0.02731 -0.02737 0.02394 D40 -1.50917 -0.00266 0.00000 -0.00269 -0.00253 -1.51170 D41 0.44480 -0.00412 0.00000 -0.01771 -0.01755 0.42725 D42 3.12855 -0.00045 0.00000 -0.00184 -0.00088 3.12766 Item Value Threshold Converged? Maximum Force 0.131810 0.000450 NO RMS Force 0.026163 0.000300 NO Maximum Displacement 0.209995 0.001800 NO RMS Displacement 0.081604 0.001200 NO Predicted change in Energy=-6.625018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398682 1.080359 2.436675 2 6 0 0.159992 -0.106848 1.698181 3 1 0 1.141438 1.056537 3.231902 4 1 0 -0.338163 1.871459 2.505848 5 6 0 -1.131524 -0.093403 1.131024 6 1 0 0.881309 -0.902659 1.569030 7 1 0 -1.634510 -1.051175 1.004955 8 1 0 -1.835650 0.675173 1.429143 9 6 0 0.117353 1.069013 -1.164213 10 6 0 1.308001 0.921507 -0.442955 11 1 0 -0.291786 2.022719 -1.479885 12 1 0 -0.243766 0.339284 -1.889189 13 6 0 1.581484 2.129287 0.251949 14 1 0 1.953571 0.053842 -0.430674 15 1 0 2.616261 2.369862 0.490824 16 1 0 0.909507 2.977748 0.199147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418381 0.000000 3 H 1.088411 2.160787 0.000000 4 H 1.083312 2.194125 1.838606 0.000000 5 C 2.328943 1.410625 3.301879 2.525916 0.000000 6 H 2.217678 1.081801 2.582878 3.171825 2.213197 7 H 3.275230 2.143025 4.136137 3.531995 1.089135 8 H 2.484257 2.160214 3.501204 2.198377 1.084148 9 C 3.611879 3.094796 4.513837 3.784278 2.859898 10 C 3.023965 2.638162 3.681107 3.508233 3.075505 11 H 4.087081 3.852176 5.018822 3.988872 3.464098 12 H 4.435654 3.637482 5.353392 4.655407 3.177580 13 C 2.696720 3.018695 3.197585 2.971797 3.615735 14 H 3.419519 2.788328 3.883223 4.144748 3.460982 15 H 3.219754 3.691214 3.378377 3.610727 4.530279 16 H 2.977845 3.510499 3.597561 2.846300 3.803442 6 7 8 9 10 6 H 0.000000 7 H 2.582553 0.000000 8 H 3.144994 1.789042 0.000000 9 C 3.455682 3.502786 3.270295 0.000000 10 C 2.749134 3.827047 3.667147 1.399861 0.000000 11 H 4.385188 4.174465 3.558348 1.084712 2.201638 12 H 3.842850 3.499087 3.695706 1.090185 2.199672 13 C 3.379001 4.585299 3.895772 2.296382 1.420005 14 H 2.462410 4.019505 4.266517 2.222689 1.081552 15 H 3.857718 5.480591 4.855093 3.267399 2.163613 16 H 4.115208 4.832553 3.788223 2.475788 2.190712 11 12 13 14 15 11 H 0.000000 12 H 1.733145 0.000000 13 C 2.553379 3.334684 0.000000 14 H 3.165273 2.652741 2.216279 0.000000 15 H 3.530006 4.238805 1.088899 2.579199 0.000000 16 H 2.274716 3.557061 1.083618 3.167960 1.835105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340553 -1.168982 -0.252218 2 6 0 1.326225 -0.004430 0.557362 3 1 0 1.666814 -2.106916 0.193284 4 1 0 1.400059 -1.116498 -1.332621 5 6 0 1.427107 1.158288 -0.234958 6 1 0 1.227069 -0.009180 1.634599 7 1 0 1.929247 2.020880 0.200939 8 1 0 1.665803 1.065310 -1.288408 9 6 0 -1.432740 1.144991 -0.245572 10 6 0 -1.311711 0.021253 0.580368 11 1 0 -1.891369 1.134448 -1.228500 12 1 0 -1.566395 2.159379 0.130801 13 6 0 -1.355923 -1.149978 -0.221305 14 1 0 -1.235082 0.016650 1.659192 15 1 0 -1.711238 -2.075826 0.228428 16 1 0 -1.445971 -1.095098 -1.299779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180194 2.7652207 2.0492929 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7122926035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.501309561 A.U. after 13 cycles Convg = 0.8706D-08 -V/T = 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043094412 -0.018329820 -0.014917149 2 6 -0.071532320 0.053398367 0.021528173 3 1 0.000742089 0.007677714 -0.013382266 4 1 0.003566214 -0.011724032 -0.002294462 5 6 0.022440028 -0.035109062 0.019036051 6 1 -0.009163061 0.005895510 0.006271555 7 1 0.007956693 0.007253622 -0.022881986 8 1 0.011439823 0.000635227 -0.007610032 9 6 0.012865727 -0.047629468 -0.023298992 10 6 -0.042135201 0.082975063 -0.031446111 11 1 0.003047165 0.000149586 0.025608534 12 1 0.006987157 -0.006277124 0.015031570 13 6 0.028471506 -0.031209108 0.018172336 14 1 -0.010113792 0.006962891 0.001700949 15 1 -0.011543838 -0.003676492 0.011540495 16 1 0.003877397 -0.010992874 -0.003058663 ------------------------------------------------------------------- Cartesian Forces: Max 0.082975063 RMS 0.025259371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067454430 RMS 0.015576382 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05323 0.00178 0.00720 0.01770 0.01843 Eigenvalues --- 0.01922 0.03230 0.03688 0.04360 0.04440 Eigenvalues --- 0.05328 0.05532 0.05768 0.05949 0.06524 Eigenvalues --- 0.06732 0.07243 0.07504 0.08031 0.08239 Eigenvalues --- 0.08451 0.10554 0.11397 0.12951 0.15553 Eigenvalues --- 0.15982 0.16000 0.31346 0.34298 0.34373 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34507 Eigenvalues --- 0.34551 0.34596 0.35326 0.39204 0.39685 Eigenvalues --- 0.40238 0.540221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 A21 D33 D34 1 0.56560 -0.55944 0.19721 -0.19540 -0.18050 A12 A3 D16 D19 A17 1 0.13660 -0.13167 0.12169 0.11859 -0.11598 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04660 -0.04660 -0.00433 -0.05323 2 R2 0.00195 -0.00195 -0.02332 0.00178 3 R3 0.00027 -0.00027 -0.01308 0.00720 4 R4 -0.56560 0.56560 0.00045 0.01770 5 R5 -0.01816 0.01816 0.00057 0.01843 6 R6 -0.00185 0.00185 -0.00426 0.01922 7 R7 -0.00360 0.00360 0.01125 0.03230 8 R8 -0.00377 0.00377 -0.00316 0.03688 9 R9 0.55944 -0.55944 -0.00560 0.04360 10 R10 -0.06161 0.06161 0.00613 0.04440 11 R11 -0.00388 0.00388 -0.00117 0.05328 12 R12 -0.00319 0.00319 0.00273 0.05532 13 R13 0.02868 -0.02868 -0.00038 0.05768 14 R14 -0.00190 0.00190 0.00560 0.05949 15 R15 0.00204 -0.00204 -0.00472 0.06524 16 R16 0.00033 -0.00033 -0.00241 0.06732 17 A1 -0.00973 0.00973 0.00284 0.07243 18 A2 -0.02328 0.02328 0.00394 0.07504 19 A3 0.13167 -0.13167 -0.00628 0.08031 20 A4 -0.00895 0.00895 0.00049 0.08239 21 A5 -0.03784 0.03784 0.00081 0.08451 22 A6 0.00941 -0.00941 -0.00139 0.10554 23 A7 0.02693 -0.02693 -0.00844 0.11397 24 A8 -0.01998 0.01998 0.00115 0.12951 25 A9 -0.00702 0.00702 -0.00014 0.15553 26 A10 0.03730 -0.03730 -0.00155 0.15982 27 A11 0.03218 -0.03218 -0.00042 0.16000 28 A12 -0.13660 0.13660 0.05114 0.31346 29 A13 0.01253 -0.01253 -0.00899 0.34298 30 A14 0.03498 -0.03498 0.00647 0.34373 31 A15 -0.01743 0.01743 -0.00014 0.34437 32 A16 -0.06018 0.06018 0.00013 0.34437 33 A17 0.11598 -0.11598 -0.00006 0.34440 34 A18 0.06459 -0.06459 -0.00001 0.34441 35 A19 0.08664 -0.08664 -0.00034 0.34507 36 A20 0.06761 -0.06761 0.00028 0.34551 37 A21 -0.19721 0.19721 -0.00012 0.34596 38 A22 0.01025 -0.01025 -0.03098 0.35326 39 A23 0.00504 -0.00504 0.00323 0.39204 40 A24 -0.01474 0.01474 -0.00194 0.39685 41 A25 0.09650 -0.09650 -0.00447 0.40238 42 A26 -0.00357 0.00357 0.02126 0.54022 43 A27 0.00516 -0.00516 0.000001000.00000 44 A28 -0.01766 0.01766 0.000001000.00000 45 A29 -0.01173 0.01173 0.000001000.00000 46 A30 -0.01314 0.01314 0.000001000.00000 47 D1 -0.11262 0.11262 0.000001000.00000 48 D2 -0.11550 0.11550 0.000001000.00000 49 D3 0.00989 -0.00989 0.000001000.00000 50 D4 0.00701 -0.00701 0.000001000.00000 51 D5 -0.08308 0.08308 0.000001000.00000 52 D6 -0.08596 0.08596 0.000001000.00000 53 D7 -0.01145 0.01145 0.000001000.00000 54 D8 -0.02912 0.02912 0.000001000.00000 55 D9 -0.01604 0.01604 0.000001000.00000 56 D10 0.01856 -0.01856 0.000001000.00000 57 D11 0.00089 -0.00089 0.000001000.00000 58 D12 0.01397 -0.01397 0.000001000.00000 59 D13 0.00332 -0.00332 0.000001000.00000 60 D14 -0.01435 0.01435 0.000001000.00000 61 D15 -0.00127 0.00127 0.000001000.00000 62 D16 -0.12169 0.12169 0.000001000.00000 63 D17 0.00136 -0.00136 0.000001000.00000 64 D18 -0.09377 0.09377 0.000001000.00000 65 D19 -0.11859 0.11859 0.000001000.00000 66 D20 0.00446 -0.00446 0.000001000.00000 67 D21 -0.09067 0.09067 0.000001000.00000 68 D22 0.00192 -0.00192 0.000001000.00000 69 D23 -0.09195 0.09195 0.000001000.00000 70 D24 0.06333 -0.06333 0.000001000.00000 71 D25 0.02851 -0.02851 0.000001000.00000 72 D26 -0.06536 0.06536 0.000001000.00000 73 D27 0.08991 -0.08991 0.000001000.00000 74 D28 0.00518 -0.00518 0.000001000.00000 75 D29 -0.08869 0.08869 0.000001000.00000 76 D30 0.06658 -0.06658 0.000001000.00000 77 D31 0.07318 -0.07318 0.000001000.00000 78 D32 0.05828 -0.05828 0.000001000.00000 79 D33 0.19540 -0.19540 0.000001000.00000 80 D34 0.18050 -0.18050 0.000001000.00000 81 D35 0.03729 -0.03729 0.000001000.00000 82 D36 0.02239 -0.02239 0.000001000.00000 83 D37 0.04454 -0.04454 0.000001000.00000 84 D38 0.09269 -0.09269 0.000001000.00000 85 D39 -0.02040 0.02040 0.000001000.00000 86 D40 0.05949 -0.05949 0.000001000.00000 87 D41 0.10764 -0.10764 0.000001000.00000 88 D42 -0.00545 0.00545 0.000001000.00000 RFO step: Lambda0=3.500589287D-04 Lambda=-3.50244631D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.05395432 RMS(Int)= 0.00191321 Iteration 2 RMS(Cart)= 0.00207536 RMS(Int)= 0.00073754 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00073754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68035 -0.02643 0.00000 -0.03565 -0.03553 2.64482 R2 2.05680 -0.00944 0.00000 -0.01205 -0.01205 2.04475 R3 2.04716 -0.01113 0.00000 -0.00545 -0.00545 2.04171 R4 5.09606 -0.01576 0.00000 -0.14583 -0.14576 4.95030 R5 2.66569 -0.03220 0.00000 -0.05462 -0.05488 2.61082 R6 2.04431 -0.01120 0.00000 -0.00578 -0.00578 2.03853 R7 2.05817 -0.00740 0.00000 -0.01007 -0.01007 2.04810 R8 2.04874 -0.00907 0.00000 -0.00320 -0.00320 2.04554 R9 5.40442 -0.00334 0.00000 -0.11378 -0.11386 5.29056 R10 2.64535 -0.03524 0.00000 -0.04867 -0.04840 2.59695 R11 2.04981 -0.00847 0.00000 -0.00402 -0.00402 2.04579 R12 2.06015 -0.00811 0.00000 -0.01130 -0.01130 2.04885 R13 2.68342 -0.02157 0.00000 -0.03646 -0.03657 2.64685 R14 2.04384 -0.01160 0.00000 -0.00623 -0.00623 2.03760 R15 2.05772 -0.00925 0.00000 -0.01237 -0.01237 2.04536 R16 2.04774 -0.01086 0.00000 -0.00542 -0.00542 2.04232 A1 2.06796 0.00295 0.00000 0.01725 0.01805 2.08601 A2 2.12942 -0.00514 0.00000 -0.02586 -0.02588 2.10355 A3 1.54837 0.01160 0.00000 0.04378 0.04280 1.59116 A4 2.01917 0.00271 0.00000 0.00920 0.00867 2.02784 A5 1.87665 -0.00816 0.00000 -0.04623 -0.04578 1.83087 A6 1.63686 -0.00597 0.00000 -0.00471 -0.00415 1.63271 A7 1.93417 0.06635 0.00000 0.04642 0.04594 1.98012 A8 2.17207 -0.03374 0.00000 -0.02451 -0.02462 2.14744 A9 2.17668 -0.03277 0.00000 -0.02277 -0.02289 2.15378 A10 2.04990 0.00367 0.00000 0.03593 0.03733 2.08723 A11 2.08384 -0.00218 0.00000 -0.01159 -0.01155 2.07229 A12 1.49747 0.00687 0.00000 0.03535 0.03445 1.53191 A13 1.93404 0.00811 0.00000 0.02926 0.02556 1.95959 A14 2.05579 -0.01292 0.00000 -0.07278 -0.07287 1.98292 A15 1.78868 -0.00923 0.00000 -0.04530 -0.04588 1.74280 A16 1.48578 0.00970 0.00000 0.02762 0.02639 1.51217 A17 2.01110 -0.01436 0.00000 -0.08195 -0.08292 1.92818 A18 1.68805 -0.00530 0.00000 -0.02433 -0.02348 1.66457 A19 2.16930 -0.00675 0.00000 -0.03802 -0.03874 2.13056 A20 2.15777 -0.00228 0.00000 -0.01447 -0.01461 2.14315 A21 1.84424 0.01273 0.00000 0.08534 0.08483 1.92907 A22 1.90321 0.06745 0.00000 0.05383 0.05371 1.95692 A23 2.21189 -0.03533 0.00000 -0.03272 -0.03336 2.17852 A24 2.16739 -0.03178 0.00000 -0.01911 -0.01977 2.14762 A25 1.55195 0.01099 0.00000 0.03287 0.03153 1.58348 A26 1.90183 -0.00791 0.00000 -0.05326 -0.05293 1.84890 A27 1.64290 -0.00735 0.00000 -0.00326 -0.00233 1.64056 A28 2.06950 0.00368 0.00000 0.02727 0.02826 2.09777 A29 2.12080 -0.00544 0.00000 -0.03035 -0.03043 2.09037 A30 2.01197 0.00304 0.00000 0.01037 0.00970 2.02167 D1 2.71893 0.01037 0.00000 0.07044 0.07086 2.78978 D2 -0.44664 0.00312 0.00000 0.03165 0.03161 -0.41503 D3 -0.02194 0.00817 0.00000 0.06633 0.06624 0.04430 D4 3.09567 0.00093 0.00000 0.02753 0.02699 3.12267 D5 -1.65663 0.00806 0.00000 0.04497 0.04618 -1.61045 D6 1.46099 0.00081 0.00000 0.00618 0.00693 1.46792 D7 0.00704 0.00048 0.00000 0.01168 0.01185 0.01888 D8 -2.08662 -0.00631 0.00000 -0.02084 -0.01998 -2.10660 D9 2.12795 -0.00434 0.00000 -0.01643 -0.01623 2.11171 D10 2.09358 0.00642 0.00000 0.03821 0.03757 2.13115 D11 -0.00008 -0.00037 0.00000 0.00569 0.00574 0.00567 D12 -2.06870 0.00161 0.00000 0.01010 0.00949 -2.05921 D13 -2.12216 0.00498 0.00000 0.03487 0.03478 -2.08739 D14 2.06737 -0.00182 0.00000 0.00235 0.00295 2.07032 D15 -0.00125 0.00016 0.00000 0.00676 0.00670 0.00544 D16 -2.59869 -0.01822 0.00000 -0.11465 -0.11536 -2.71405 D17 -0.17649 -0.00113 0.00000 -0.02554 -0.02522 -0.20171 D18 1.60320 -0.00798 0.00000 -0.05828 -0.05922 1.54398 D19 0.56695 -0.01093 0.00000 -0.07571 -0.07592 0.49103 D20 2.98915 0.00615 0.00000 0.01340 0.01422 3.00337 D21 -1.51434 -0.00070 0.00000 -0.01934 -0.01978 -1.53412 D22 0.03476 -0.00001 0.00000 0.00437 0.00467 0.03944 D23 -2.16081 0.00595 0.00000 0.05222 0.05204 -2.10877 D24 2.18751 -0.00135 0.00000 -0.00726 -0.00752 2.17998 D25 -2.04099 -0.00541 0.00000 -0.04168 -0.03993 -2.08092 D26 2.04663 0.00055 0.00000 0.00617 0.00744 2.05407 D27 0.11175 -0.00675 0.00000 -0.05331 -0.05212 0.05963 D28 2.11513 -0.00115 0.00000 -0.00180 -0.00248 2.11265 D29 -0.08043 0.00481 0.00000 0.04606 0.04488 -0.03555 D30 -2.01530 -0.00249 0.00000 -0.01342 -0.01468 -2.02998 D31 -1.63962 0.00914 0.00000 0.03721 0.03768 -1.60194 D32 1.54105 -0.00011 0.00000 -0.01860 -0.01823 1.52283 D33 0.40876 -0.00335 0.00000 -0.05397 -0.05361 0.35515 D34 -2.69375 -0.01260 0.00000 -0.10978 -0.10951 -2.80326 D35 2.98834 0.00903 0.00000 0.04778 0.04827 3.03661 D36 -0.11417 -0.00022 0.00000 -0.00804 -0.00764 -0.12181 D37 1.66776 -0.01061 0.00000 -0.04518 -0.04591 1.62184 D38 -2.67647 -0.01270 0.00000 -0.08254 -0.08303 -2.75950 D39 0.02394 -0.00858 0.00000 -0.06073 -0.06057 -0.03664 D40 -1.51170 -0.00182 0.00000 0.00845 0.00843 -1.50327 D41 0.42725 -0.00392 0.00000 -0.02891 -0.02869 0.39856 D42 3.12766 0.00020 0.00000 -0.00709 -0.00623 3.12143 Item Value Threshold Converged? Maximum Force 0.067454 0.000450 NO RMS Force 0.015576 0.000300 NO Maximum Displacement 0.210903 0.001800 NO RMS Displacement 0.054059 0.001200 NO Predicted change in Energy=-3.443645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423665 1.095625 2.398651 2 6 0 0.138690 -0.091102 1.713606 3 1 0 1.191316 1.099857 3.161210 4 1 0 -0.311435 1.885219 2.457737 5 6 0 -1.105103 -0.093701 1.112147 6 1 0 0.847796 -0.898009 1.614842 7 1 0 -1.599143 -1.036631 0.908561 8 1 0 -1.806695 0.691091 1.364286 9 6 0 0.102657 1.048804 -1.140408 10 6 0 1.289648 0.947390 -0.455334 11 1 0 -0.349596 2.005641 -1.368280 12 1 0 -0.240922 0.290777 -1.835284 13 6 0 1.577615 2.107027 0.275515 14 1 0 1.928537 0.078799 -0.455831 15 1 0 2.596244 2.327489 0.567551 16 1 0 0.908925 2.954429 0.222794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399578 0.000000 3 H 1.082036 2.149875 0.000000 4 H 1.080427 2.159210 1.835737 0.000000 5 C 2.325235 1.381586 3.301027 2.521238 0.000000 6 H 2.183763 1.078743 2.549652 3.130599 2.171043 7 H 3.295244 2.135927 4.174406 3.548992 1.083808 8 H 2.491599 2.125647 3.519105 2.203946 1.082453 9 C 3.553896 3.073447 4.437534 3.717218 2.799644 10 C 2.986157 2.665984 3.621092 3.453835 3.045604 11 H 3.951687 3.759358 4.869408 3.828101 3.336247 12 H 4.360695 3.589506 5.260311 4.580092 3.095478 13 C 2.619588 2.995060 3.080723 2.894789 3.569332 14 H 3.383288 2.817600 3.830018 4.095059 3.419252 15 H 3.096855 3.633537 3.194991 3.496141 4.456312 16 H 2.902582 3.477217 3.486183 2.761785 3.760100 6 7 8 9 10 6 H 0.000000 7 H 2.550600 0.000000 8 H 3.103924 1.798830 0.000000 9 C 3.454956 3.382815 3.169712 0.000000 10 C 2.808267 3.760540 3.600563 1.374249 0.000000 11 H 4.331737 4.000099 3.364238 1.082587 2.154178 12 H 3.808135 3.336984 3.584571 1.084207 2.162879 13 C 3.369967 4.513882 3.826729 2.302211 1.400651 14 H 2.531766 3.943384 4.199963 2.177934 1.078254 15 H 3.815459 5.388401 4.764290 3.281789 2.158277 16 H 4.096683 4.763322 3.714875 2.477861 2.152443 11 12 13 14 15 11 H 0.000000 12 H 1.780635 0.000000 13 C 2.535051 3.325855 0.000000 14 H 3.120124 2.579608 2.184428 0.000000 15 H 3.539632 4.239260 1.082355 2.559248 0.000000 16 H 2.239551 3.557088 1.080747 3.125602 1.832745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288320 -1.176268 -0.244600 2 6 0 1.343374 -0.012089 0.530302 3 1 0 1.562878 -2.124741 0.197915 4 1 0 1.337889 -1.120874 -1.322467 5 6 0 1.405890 1.145870 -0.220700 6 1 0 1.280333 -0.018828 1.607180 7 1 0 1.840320 2.040417 0.210225 8 1 0 1.597736 1.067347 -1.283118 9 6 0 -1.393679 1.155475 -0.238732 10 6 0 -1.322102 0.034648 0.553218 11 1 0 -1.765989 1.118702 -1.254620 12 1 0 -1.494390 2.155801 0.167113 13 6 0 -1.330726 -1.145566 -0.200999 14 1 0 -1.250547 0.044483 1.629050 15 1 0 -1.631307 -2.080350 0.254329 16 1 0 -1.423388 -1.094380 -1.276549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6608892 2.8709132 2.0948857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1865293781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.533878850 A.U. after 13 cycles Convg = 0.4762D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038847936 -0.002513505 -0.013443640 2 6 -0.047530835 0.032916534 0.014302533 3 1 0.001220596 0.005710024 -0.009465561 4 1 0.003299018 -0.007935177 0.000002935 5 6 0.004911261 -0.025876893 0.011827442 6 1 -0.006269272 0.003615372 0.005115871 7 1 0.007924567 0.005794441 -0.018242387 8 1 0.008055897 -0.000538848 -0.007547784 9 6 0.002675281 -0.035772941 -0.020993258 10 6 -0.025017621 0.055131885 -0.022596219 11 1 0.000055695 -0.004474187 0.017105208 12 1 0.003685180 -0.001767432 0.009735407 13 6 0.018300218 -0.019181619 0.026023778 14 1 -0.006663425 0.004539962 0.001432174 15 1 -0.007915949 -0.003170539 0.008232182 16 1 0.004421451 -0.006477076 -0.001488682 ------------------------------------------------------------------- Cartesian Forces: Max 0.055131885 RMS 0.017608874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055123201 RMS 0.011716745 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 --- -0.05961 0.00330 0.00632 0.01778 0.01850 Eigenvalues --- 0.01915 0.03639 0.03917 0.04491 0.04618 Eigenvalues --- 0.05469 0.05702 0.05949 0.06136 0.06690 Eigenvalues --- 0.06960 0.07307 0.07604 0.08225 0.08285 Eigenvalues --- 0.08496 0.10236 0.11175 0.13107 0.15886 Eigenvalues --- 0.15983 0.16148 0.32160 0.34311 0.34406 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34507 Eigenvalues --- 0.34556 0.34596 0.36195 0.39208 0.39716 Eigenvalues --- 0.40391 0.549381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D33 A21 D34 1 0.58605 -0.55394 -0.18633 0.18490 -0.16759 A3 A12 D16 D19 D2 1 -0.13669 0.13497 0.13496 0.12795 0.11254 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04329 -0.04329 -0.01111 -0.05961 2 R2 0.00074 -0.00074 -0.01647 0.00330 3 R3 -0.00031 0.00031 -0.00666 0.00632 4 R4 -0.58605 0.58605 -0.00040 0.01778 5 R5 -0.02573 0.02573 0.00078 0.01850 6 R6 -0.00248 0.00248 0.00113 0.01915 7 R7 -0.00464 0.00464 0.00407 0.03639 8 R8 -0.00414 0.00414 -0.00553 0.03917 9 R9 0.55394 -0.55394 -0.00046 0.04491 10 R10 -0.06536 0.06536 0.00945 0.04618 11 R11 -0.00433 0.00433 0.00019 0.05469 12 R12 -0.00435 0.00435 0.00286 0.05702 13 R13 0.02522 -0.02522 0.00240 0.05949 14 R14 -0.00257 0.00257 -0.00120 0.06136 15 R15 0.00080 -0.00080 0.00432 0.06690 16 R16 -0.00025 0.00025 0.00283 0.06960 17 A1 -0.00594 0.00594 -0.00196 0.07307 18 A2 -0.02721 0.02721 0.00259 0.07604 19 A3 0.13669 -0.13669 -0.00377 0.08225 20 A4 -0.00852 0.00852 0.00070 0.08285 21 A5 -0.04215 0.04215 -0.00657 0.08496 22 A6 0.00931 -0.00931 -0.00052 0.10236 23 A7 0.02919 -0.02919 -0.00642 0.11175 24 A8 -0.02064 0.02064 0.00067 0.13107 25 A9 -0.00892 0.00892 0.00080 0.15886 26 A10 0.03541 -0.03541 -0.00111 0.15983 27 A11 0.02688 -0.02688 0.00005 0.16148 28 A12 -0.13497 0.13497 0.03090 0.32160 29 A13 0.01360 -0.01360 -0.00464 0.34311 30 A14 0.02966 -0.02966 -0.00459 0.34406 31 A15 -0.01972 0.01972 -0.00018 0.34437 32 A16 -0.06264 0.06264 -0.00039 0.34438 33 A17 0.11243 -0.11243 -0.00002 0.34441 34 A18 0.06532 -0.06532 0.00067 0.34442 35 A19 0.08171 -0.08171 -0.00031 0.34507 36 A20 0.06625 -0.06625 0.00070 0.34556 37 A21 -0.18490 0.18490 -0.00008 0.34596 38 A22 0.01361 -0.01361 -0.02933 0.36195 39 A23 0.00074 -0.00074 -0.00401 0.39208 40 A24 -0.01464 0.01464 -0.00362 0.39716 41 A25 0.10127 -0.10127 -0.00542 0.40391 42 A26 -0.01099 0.01099 0.02152 0.54938 43 A27 0.00646 -0.00646 0.000001000.00000 44 A28 -0.01190 0.01190 0.000001000.00000 45 A29 -0.01626 0.01626 0.000001000.00000 46 A30 -0.01203 0.01203 0.000001000.00000 47 D1 -0.10603 0.10603 0.000001000.00000 48 D2 -0.11254 0.11254 0.000001000.00000 49 D3 0.01582 -0.01582 0.000001000.00000 50 D4 0.00931 -0.00931 0.000001000.00000 51 D5 -0.07422 0.07422 0.000001000.00000 52 D6 -0.08072 0.08072 0.000001000.00000 53 D7 -0.00885 0.00885 0.000001000.00000 54 D8 -0.02897 0.02897 0.000001000.00000 55 D9 -0.01592 0.01592 0.000001000.00000 56 D10 0.02127 -0.02127 0.000001000.00000 57 D11 0.00116 -0.00116 0.000001000.00000 58 D12 0.01421 -0.01421 0.000001000.00000 59 D13 0.00639 -0.00639 0.000001000.00000 60 D14 -0.01373 0.01373 0.000001000.00000 61 D15 -0.00068 0.00068 0.000001000.00000 62 D16 -0.13496 0.13496 0.000001000.00000 63 D17 -0.00013 0.00013 0.000001000.00000 64 D18 -0.09532 0.09532 0.000001000.00000 65 D19 -0.12795 0.12795 0.000001000.00000 66 D20 0.00688 -0.00688 0.000001000.00000 67 D21 -0.08831 0.08831 0.000001000.00000 68 D22 0.00078 -0.00078 0.000001000.00000 69 D23 -0.08153 0.08153 0.000001000.00000 70 D24 0.06206 -0.06206 0.000001000.00000 71 D25 0.02072 -0.02072 0.000001000.00000 72 D26 -0.06159 0.06159 0.000001000.00000 73 D27 0.08201 -0.08201 0.000001000.00000 74 D28 0.00322 -0.00322 0.000001000.00000 75 D29 -0.07909 0.07909 0.000001000.00000 76 D30 0.06451 -0.06451 0.000001000.00000 77 D31 0.07714 -0.07714 0.000001000.00000 78 D32 0.05840 -0.05840 0.000001000.00000 79 D33 0.18633 -0.18633 0.000001000.00000 80 D34 0.16759 -0.16759 0.000001000.00000 81 D35 0.04038 -0.04038 0.000001000.00000 82 D36 0.02163 -0.02163 0.000001000.00000 83 D37 0.03991 -0.03991 0.000001000.00000 84 D38 0.08719 -0.08719 0.000001000.00000 85 D39 -0.02479 0.02479 0.000001000.00000 86 D40 0.05810 -0.05810 0.000001000.00000 87 D41 0.10538 -0.10538 0.000001000.00000 88 D42 -0.00660 0.00660 0.000001000.00000 RFO step: Lambda0=2.002634830D-03 Lambda=-2.19967739D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.05634856 RMS(Int)= 0.00139893 Iteration 2 RMS(Cart)= 0.00165397 RMS(Int)= 0.00046773 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00046773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64482 -0.00700 0.00000 -0.00161 -0.00163 2.64319 R2 2.04475 -0.00578 0.00000 -0.00537 -0.00537 2.03938 R3 2.04171 -0.00804 0.00000 -0.00190 -0.00190 2.03981 R4 4.95030 -0.01935 0.00000 -0.14451 -0.14438 4.80593 R5 2.61082 -0.01153 0.00000 -0.01249 -0.01251 2.59830 R6 2.03853 -0.00729 0.00000 0.00019 0.00019 2.03872 R7 2.04810 -0.00523 0.00000 -0.00617 -0.00617 2.04193 R8 2.04554 -0.00737 0.00000 -0.00233 -0.00233 2.04321 R9 5.29056 -0.00376 0.00000 -0.20497 -0.20510 5.08546 R10 2.59695 -0.01227 0.00000 -0.00165 -0.00162 2.59534 R11 2.04579 -0.00758 0.00000 -0.00483 -0.00483 2.04097 R12 2.04885 -0.00617 0.00000 -0.00813 -0.00813 2.04072 R13 2.64685 -0.00377 0.00000 -0.00242 -0.00240 2.64445 R14 2.03760 -0.00761 0.00000 -0.00014 -0.00014 2.03746 R15 2.04536 -0.00587 0.00000 -0.00629 -0.00629 2.03906 R16 2.04232 -0.00774 0.00000 -0.00165 -0.00165 2.04066 A1 2.08601 0.00205 0.00000 0.00734 0.00764 2.09365 A2 2.10355 -0.00264 0.00000 -0.00533 -0.00532 2.09823 A3 1.59116 0.00794 0.00000 0.01967 0.01890 1.61006 A4 2.02784 0.00113 0.00000 0.00303 0.00274 2.03058 A5 1.83087 -0.00522 0.00000 -0.02905 -0.02875 1.80212 A6 1.63271 -0.00468 0.00000 -0.00512 -0.00488 1.62783 A7 1.98012 0.05388 0.00000 0.03317 0.03294 2.01306 A8 2.14744 -0.02766 0.00000 -0.01850 -0.01854 2.12890 A9 2.15378 -0.02655 0.00000 -0.01611 -0.01612 2.13766 A10 2.08723 0.00249 0.00000 0.01276 0.01346 2.10069 A11 2.07229 0.00034 0.00000 0.00588 0.00619 2.07848 A12 1.53191 0.00411 0.00000 0.03887 0.03847 1.57039 A13 1.95959 0.00512 0.00000 0.01647 0.01398 1.97357 A14 1.98292 -0.00986 0.00000 -0.05742 -0.05739 1.92552 A15 1.74280 -0.00807 0.00000 -0.04119 -0.04183 1.70096 A16 1.51217 0.00576 0.00000 0.02122 0.02033 1.53250 A17 1.92818 -0.01223 0.00000 -0.08705 -0.08746 1.84072 A18 1.66457 -0.00188 0.00000 -0.01315 -0.01265 1.65193 A19 2.13056 -0.00283 0.00000 -0.01808 -0.01890 2.11165 A20 2.14315 -0.00076 0.00000 -0.00920 -0.00947 2.13368 A21 1.92907 0.00664 0.00000 0.05729 0.05619 1.98526 A22 1.95692 0.05512 0.00000 0.04129 0.04130 1.99822 A23 2.17852 -0.02895 0.00000 -0.02664 -0.02681 2.15171 A24 2.14762 -0.02629 0.00000 -0.01508 -0.01527 2.13234 A25 1.58348 0.00813 0.00000 0.01675 0.01603 1.59951 A26 1.84890 -0.00547 0.00000 -0.03617 -0.03587 1.81303 A27 1.64056 -0.00553 0.00000 -0.00117 -0.00094 1.63962 A28 2.09777 0.00204 0.00000 0.00722 0.00742 2.10519 A29 2.09037 -0.00250 0.00000 -0.00341 -0.00341 2.08695 A30 2.02167 0.00138 0.00000 0.00415 0.00384 2.02551 D1 2.78978 0.00891 0.00000 0.06768 0.06793 2.85772 D2 -0.41503 0.00264 0.00000 0.04263 0.04264 -0.37239 D3 0.04430 0.00710 0.00000 0.05245 0.05243 0.09673 D4 3.12267 0.00083 0.00000 0.02740 0.02714 -3.13338 D5 -1.61045 0.00801 0.00000 0.04711 0.04736 -1.56309 D6 1.46792 0.00174 0.00000 0.02205 0.02207 1.48999 D7 0.01888 0.00015 0.00000 0.00332 0.00329 0.02217 D8 -2.10660 -0.00375 0.00000 -0.00313 -0.00293 -2.10952 D9 2.11171 -0.00194 0.00000 0.00131 0.00127 2.11299 D10 2.13115 0.00391 0.00000 0.01205 0.01180 2.14295 D11 0.00567 0.00001 0.00000 0.00560 0.00559 0.01125 D12 -2.05921 0.00182 0.00000 0.01003 0.00978 -2.04943 D13 -2.08739 0.00242 0.00000 0.00733 0.00733 -2.08005 D14 2.07032 -0.00148 0.00000 0.00087 0.00112 2.07144 D15 0.00544 0.00032 0.00000 0.00531 0.00532 0.01076 D16 -2.71405 -0.01592 0.00000 -0.07566 -0.07608 -2.79013 D17 -0.20171 -0.00051 0.00000 -0.00975 -0.00970 -0.21142 D18 1.54398 -0.00745 0.00000 -0.03508 -0.03575 1.50824 D19 0.49103 -0.00959 0.00000 -0.05041 -0.05056 0.44047 D20 3.00337 0.00582 0.00000 0.01549 0.01581 3.01918 D21 -1.53412 -0.00112 0.00000 -0.00983 -0.01023 -1.54435 D22 0.03944 -0.00066 0.00000 -0.00300 -0.00284 0.03659 D23 -2.10877 0.00217 0.00000 0.02298 0.02302 -2.08575 D24 2.17998 -0.00098 0.00000 -0.01054 -0.01084 2.16914 D25 -2.08092 -0.00325 0.00000 -0.02346 -0.02236 -2.10327 D26 2.05407 -0.00042 0.00000 0.00253 0.00351 2.05757 D27 0.05963 -0.00357 0.00000 -0.03100 -0.03035 0.02928 D28 2.11265 0.00000 0.00000 0.00775 0.00711 2.11977 D29 -0.03555 0.00283 0.00000 0.03373 0.03297 -0.00257 D30 -2.02998 -0.00032 0.00000 0.00021 -0.00089 -2.03087 D31 -1.60194 0.00874 0.00000 0.02624 0.02653 -1.57541 D32 1.52283 0.00138 0.00000 -0.00178 -0.00161 1.52122 D33 0.35515 -0.00267 0.00000 -0.06744 -0.06735 0.28780 D34 -2.80326 -0.01003 0.00000 -0.09546 -0.09549 -2.89875 D35 3.03661 0.00727 0.00000 0.02816 0.02858 3.06519 D36 -0.12181 -0.00009 0.00000 0.00014 0.00044 -0.12137 D37 1.62184 -0.00910 0.00000 -0.03313 -0.03336 1.58848 D38 -2.75950 -0.01006 0.00000 -0.06376 -0.06407 -2.82357 D39 -0.03664 -0.00724 0.00000 -0.04120 -0.04123 -0.07787 D40 -1.50327 -0.00184 0.00000 -0.00554 -0.00543 -1.50871 D41 0.39856 -0.00280 0.00000 -0.03617 -0.03614 0.36243 D42 3.12143 0.00002 0.00000 -0.01361 -0.01330 3.10813 Item Value Threshold Converged? Maximum Force 0.055123 0.000450 NO RMS Force 0.011717 0.000300 NO Maximum Displacement 0.200640 0.001800 NO RMS Displacement 0.056998 0.001200 NO Predicted change in Energy=-1.964897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452047 1.117639 2.373775 2 6 0 0.135021 -0.070518 1.707302 3 1 0 1.240339 1.128313 3.110754 4 1 0 -0.271895 1.915947 2.435145 5 6 0 -1.079405 -0.077603 1.062598 6 1 0 0.833956 -0.889176 1.635251 7 1 0 -1.555777 -1.012756 0.805433 8 1 0 -1.785232 0.716706 1.262395 9 6 0 0.069756 1.014986 -1.111739 10 6 0 1.268170 0.954594 -0.443631 11 1 0 -0.436200 1.957255 -1.262105 12 1 0 -0.255252 0.234751 -1.783892 13 6 0 1.570633 2.094697 0.309332 14 1 0 1.909814 0.088227 -0.456575 15 1 0 2.582313 2.288749 0.630490 16 1 0 0.913913 2.950893 0.267229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398717 0.000000 3 H 1.079192 2.151418 0.000000 4 H 1.079423 2.154386 1.834030 0.000000 5 C 2.343743 1.374964 3.321203 2.551509 0.000000 6 H 2.172229 1.078843 2.532296 3.119528 2.155814 7 H 3.321089 2.135410 4.209150 3.589096 1.080544 8 H 2.530085 2.122507 3.569304 2.259139 1.081219 9 C 3.507918 3.021518 4.383213 3.675437 2.691108 10 C 2.937757 2.638446 3.558736 3.403432 2.974099 11 H 3.835827 3.640816 4.756031 3.701130 3.155726 12 H 4.308824 3.526180 5.195460 4.541693 2.979816 13 C 2.543188 2.950163 2.981771 2.818854 3.508418 14 H 3.345991 2.803116 3.775687 4.057396 3.357205 15 H 2.991417 3.565797 3.049461 3.397391 4.381155 16 H 2.830491 3.436483 3.393227 2.679014 3.711835 6 7 8 9 10 6 H 0.000000 7 H 2.532724 0.000000 8 H 3.094838 1.803469 0.000000 9 C 3.428671 3.229496 3.027616 0.000000 10 C 2.812433 3.661325 3.505763 1.373394 0.000000 11 H 4.255601 3.788025 3.119607 1.080033 2.140118 12 H 3.760336 3.154718 3.442816 1.079902 2.152972 13 C 3.347276 4.435856 3.750869 2.331919 1.399383 14 H 2.547258 3.849045 4.123495 2.161929 1.078178 15 H 3.763709 5.296634 4.684664 3.312217 2.158861 16 H 4.077256 4.701015 3.642435 2.522278 2.148495 11 12 13 14 15 11 H 0.000000 12 H 1.808874 0.000000 13 C 2.552583 3.342880 0.000000 14 H 3.105790 2.543767 2.174301 0.000000 15 H 3.578160 4.254401 1.079026 2.544851 0.000000 16 H 2.269138 3.598816 1.079873 3.116179 1.831380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255079 -1.183020 -0.240098 2 6 0 1.332947 -0.007418 0.513762 3 1 0 1.503631 -2.130762 0.212300 4 1 0 1.297038 -1.141060 -1.317889 5 6 0 1.341991 1.158968 -0.214238 6 1 0 1.301395 -0.017052 1.592101 7 1 0 1.717209 2.072951 0.223278 8 1 0 1.489350 1.109627 -1.284232 9 6 0 -1.349045 1.167292 -0.232258 10 6 0 -1.305128 0.030291 0.536840 11 1 0 -1.630211 1.123375 -1.274126 12 1 0 -1.436417 2.152787 0.200588 13 6 0 -1.287600 -1.163489 -0.193128 14 1 0 -1.244995 0.045997 1.613225 15 1 0 -1.544964 -2.099526 0.277929 16 1 0 -1.381505 -1.132085 -1.268452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6082368 3.0341994 2.1578419 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0055735863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.552691489 A.U. after 13 cycles Convg = 0.6803D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032568061 -0.002732832 -0.017652706 2 6 -0.038973455 0.026893614 0.017571558 3 1 0.000920921 0.004233691 -0.007200805 4 1 0.002516635 -0.006786705 0.000570867 5 6 0.002432700 -0.019088960 0.008114077 6 1 -0.005527390 0.003399881 0.004237391 7 1 0.007563177 0.004509571 -0.014827756 8 1 0.007089981 -0.000754373 -0.005568427 9 6 0.005757220 -0.028942144 -0.006852139 10 6 -0.018601727 0.048669269 -0.023933609 11 1 -0.000296521 -0.005388988 0.010510552 12 1 0.001989577 0.000384562 0.005865969 13 6 0.009439403 -0.021058243 0.023603726 14 1 -0.005115662 0.004391087 0.001185951 15 1 -0.005839788 -0.002607168 0.006098996 16 1 0.004076869 -0.005122262 -0.001723644 ------------------------------------------------------------------- Cartesian Forces: Max 0.048669269 RMS 0.014841801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042759188 RMS 0.009500477 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 --- -0.08397 0.00607 0.01064 0.01776 0.01874 Eigenvalues --- 0.01921 0.03621 0.04075 0.04555 0.05128 Eigenvalues --- 0.05557 0.05797 0.06017 0.06214 0.06921 Eigenvalues --- 0.07264 0.07444 0.07846 0.08161 0.08343 Eigenvalues --- 0.08492 0.09996 0.11235 0.13260 0.15881 Eigenvalues --- 0.15964 0.16565 0.32168 0.34323 0.34410 Eigenvalues --- 0.34437 0.34439 0.34441 0.34444 0.34514 Eigenvalues --- 0.34565 0.34596 0.36117 0.39207 0.40399 Eigenvalues --- 0.40731 0.560341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 A3 D16 R5 1 0.69068 -0.51302 -0.14514 0.14422 0.13745 D19 A12 R10 A25 D18 1 0.13327 0.12347 0.12345 -0.09987 0.09806 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04262 -0.08953 -0.01380 -0.08397 2 R2 0.00005 0.00753 -0.00073 0.00607 3 R3 -0.00065 -0.00346 -0.03308 0.01064 4 R4 -0.61390 0.69068 -0.00054 0.01776 5 R5 -0.03037 0.13745 0.00376 0.01874 6 R6 -0.00263 -0.00318 -0.00093 0.01921 7 R7 -0.00545 0.00875 0.00654 0.03621 8 R8 -0.00456 -0.00397 -0.00960 0.04075 9 R9 0.54231 -0.51302 -0.00080 0.04555 10 R10 -0.06442 0.12345 0.01251 0.05128 11 R11 -0.00500 -0.01221 -0.00033 0.05557 12 R12 -0.00538 -0.00418 0.00555 0.05797 13 R13 0.02565 -0.08309 0.00524 0.06017 14 R14 -0.00276 -0.00292 0.00154 0.06214 15 R15 0.00002 0.00452 0.00153 0.06921 16 R16 -0.00056 -0.00374 -0.00564 0.07264 17 A1 -0.00314 0.00948 -0.00487 0.07444 18 A2 -0.02782 0.03020 -0.00184 0.07846 19 A3 0.13829 -0.14514 -0.00719 0.08161 20 A4 -0.00830 -0.00087 -0.00491 0.08343 21 A5 -0.04372 0.06399 -0.00879 0.08492 22 A6 0.00705 -0.01894 0.00044 0.09996 23 A7 0.03171 0.01928 -0.01013 0.11235 24 A8 -0.02155 -0.00330 0.00064 0.13260 25 A9 -0.01090 -0.01509 0.00114 0.15881 26 A10 0.03341 -0.04198 -0.00153 0.15964 27 A11 0.02412 -0.02087 0.00092 0.16565 28 A12 -0.13188 0.12347 0.04884 0.32168 29 A13 0.01363 -0.01980 -0.00814 0.34323 30 A14 0.02288 -0.01856 -0.00647 0.34410 31 A15 -0.02089 0.04833 -0.00052 0.34437 32 A16 -0.06562 0.09026 -0.00044 0.34439 33 A17 0.10602 -0.01789 0.00002 0.34441 34 A18 0.06359 -0.02901 0.00119 0.34444 35 A19 0.07644 -0.03252 -0.00066 0.34514 36 A20 0.06432 -0.02565 -0.00168 0.34565 37 A21 -0.16928 0.04012 -0.00014 0.34596 38 A22 0.01950 0.01912 -0.04625 0.36117 39 A23 -0.00376 -0.01443 -0.00493 0.39207 40 A24 -0.01650 -0.00404 -0.00616 0.40399 41 A25 0.10533 -0.09987 -0.01446 0.40731 42 A26 -0.01664 0.03857 0.03253 0.56034 43 A27 0.00606 -0.02255 0.000001000.00000 44 A28 -0.00843 -0.00051 0.000001000.00000 45 A29 -0.01779 0.03237 0.000001000.00000 46 A30 -0.01117 0.00182 0.000001000.00000 47 D1 -0.09789 0.08338 0.000001000.00000 48 D2 -0.10745 0.09359 0.000001000.00000 49 D3 0.02196 -0.03313 0.000001000.00000 50 D4 0.01240 -0.02292 0.000001000.00000 51 D5 -0.06504 0.07147 0.000001000.00000 52 D6 -0.07460 0.08169 0.000001000.00000 53 D7 -0.00757 -0.00156 0.000001000.00000 54 D8 -0.02823 0.02262 0.000001000.00000 55 D9 -0.01491 0.01975 0.000001000.00000 56 D10 0.02236 -0.02306 0.000001000.00000 57 D11 0.00171 0.00112 0.000001000.00000 58 D12 0.01502 -0.00175 0.000001000.00000 59 D13 0.00747 -0.01744 0.000001000.00000 60 D14 -0.01318 0.00674 0.000001000.00000 61 D15 0.00014 0.00388 0.000001000.00000 62 D16 -0.14514 0.14422 0.000001000.00000 63 D17 -0.00039 -0.02511 0.000001000.00000 64 D18 -0.09653 0.09806 0.000001000.00000 65 D19 -0.13494 0.13327 0.000001000.00000 66 D20 0.00981 -0.03605 0.000001000.00000 67 D21 -0.08633 0.08712 0.000001000.00000 68 D22 -0.00024 0.00389 0.000001000.00000 69 D23 -0.07363 0.01292 0.000001000.00000 70 D24 0.05995 -0.01552 0.000001000.00000 71 D25 0.01581 -0.00012 0.000001000.00000 72 D26 -0.05758 0.00891 0.000001000.00000 73 D27 0.07600 -0.01953 0.000001000.00000 74 D28 0.00285 0.00484 0.000001000.00000 75 D29 -0.07054 0.01387 0.000001000.00000 76 D30 0.06304 -0.01457 0.000001000.00000 77 D31 0.07959 -0.07287 0.000001000.00000 78 D32 0.06010 -0.05677 0.000001000.00000 79 D33 0.17452 -0.04289 0.000001000.00000 80 D34 0.15503 -0.02679 0.000001000.00000 81 D35 0.04528 -0.09524 0.000001000.00000 82 D36 0.02579 -0.07914 0.000001000.00000 83 D37 0.03773 -0.05162 0.000001000.00000 84 D38 0.08247 -0.06892 0.000001000.00000 85 D39 -0.02810 0.02889 0.000001000.00000 86 D40 0.05663 -0.06721 0.000001000.00000 87 D41 0.10137 -0.08452 0.000001000.00000 88 D42 -0.00921 0.01329 0.000001000.00000 RFO step: Lambda0=2.209421164D-03 Lambda=-4.19734473D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.06100337 RMS(Int)= 0.00280969 Iteration 2 RMS(Cart)= 0.00357078 RMS(Int)= 0.00098031 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00098030 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64319 -0.00899 0.00000 -0.02672 -0.02659 2.61660 R2 2.03938 -0.00420 0.00000 -0.00682 -0.00682 2.03256 R3 2.03981 -0.00667 0.00000 -0.00645 -0.00645 2.03337 R4 4.80593 -0.01706 0.00000 -0.04509 -0.04453 4.76140 R5 2.59830 -0.00883 0.00000 -0.00961 -0.00957 2.58874 R6 2.03872 -0.00644 0.00000 -0.00541 -0.00541 2.03331 R7 2.04193 -0.00371 0.00000 -0.00714 -0.00714 2.03479 R8 2.04321 -0.00621 0.00000 -0.00690 -0.00690 2.03631 R9 5.08546 -0.00245 0.00000 -0.20742 -0.20799 4.87747 R10 2.59534 -0.01289 0.00000 -0.01206 -0.01214 2.58320 R11 2.04097 -0.00603 0.00000 -0.00933 -0.00933 2.03163 R12 2.04072 -0.00453 0.00000 -0.01131 -0.01131 2.02941 R13 2.64445 -0.00682 0.00000 -0.02772 -0.02778 2.61667 R14 2.03746 -0.00659 0.00000 -0.00550 -0.00550 2.03196 R15 2.03906 -0.00413 0.00000 -0.00765 -0.00765 2.03141 R16 2.04066 -0.00647 0.00000 -0.00627 -0.00627 2.03440 A1 2.09365 0.00152 0.00000 0.00811 0.00862 2.10228 A2 2.09823 -0.00211 0.00000 -0.00828 -0.00807 2.09016 A3 1.61006 0.00657 0.00000 0.02668 0.02430 1.63436 A4 2.03058 0.00080 0.00000 0.00437 0.00385 2.03443 A5 1.80212 -0.00309 0.00000 -0.01975 -0.01898 1.78314 A6 1.62783 -0.00447 0.00000 -0.02019 -0.01933 1.60850 A7 2.01306 0.04181 0.00000 0.05903 0.05820 2.07126 A8 2.12890 -0.02166 0.00000 -0.03331 -0.03363 2.09527 A9 2.13766 -0.02063 0.00000 -0.03010 -0.03026 2.10740 A10 2.10069 0.00186 0.00000 0.00307 0.00469 2.10538 A11 2.07848 0.00035 0.00000 0.00003 0.00104 2.07952 A12 1.57039 0.00291 0.00000 0.06500 0.06277 1.63316 A13 1.97357 0.00381 0.00000 0.02192 0.01886 1.99244 A14 1.92552 -0.00693 0.00000 -0.06362 -0.06237 1.86316 A15 1.70096 -0.00771 0.00000 -0.05198 -0.05259 1.64838 A16 1.53250 0.00548 0.00000 0.05788 0.05531 1.58781 A17 1.84072 -0.01098 0.00000 -0.09682 -0.09681 1.74391 A18 1.65193 0.00024 0.00000 -0.00087 0.00119 1.65312 A19 2.11165 -0.00160 0.00000 -0.01747 -0.01604 2.09561 A20 2.13368 -0.00010 0.00000 -0.00772 -0.00814 2.12554 A21 1.98526 0.00330 0.00000 0.03653 0.03539 2.02065 A22 1.99822 0.04276 0.00000 0.06512 0.06456 2.06278 A23 2.15171 -0.02218 0.00000 -0.03840 -0.03867 2.11304 A24 2.13234 -0.02086 0.00000 -0.02889 -0.02932 2.10302 A25 1.59951 0.00759 0.00000 0.03345 0.03078 1.63029 A26 1.81303 -0.00369 0.00000 -0.02802 -0.02707 1.78596 A27 1.63962 -0.00529 0.00000 -0.01846 -0.01757 1.62206 A28 2.10519 0.00119 0.00000 0.00255 0.00318 2.10837 A29 2.08695 -0.00191 0.00000 -0.00379 -0.00348 2.08347 A30 2.02551 0.00108 0.00000 0.00564 0.00497 2.03048 D1 2.85772 0.00824 0.00000 0.09374 0.09439 2.95211 D2 -0.37239 0.00142 0.00000 0.03824 0.03824 -0.33415 D3 0.09673 0.00745 0.00000 0.08015 0.08006 0.17678 D4 -3.13338 0.00063 0.00000 0.02465 0.02390 -3.10948 D5 -1.56309 0.00897 0.00000 0.08866 0.08910 -1.47399 D6 1.48999 0.00215 0.00000 0.03316 0.03295 1.52293 D7 0.02217 0.00000 0.00000 -0.00296 -0.00305 0.01912 D8 -2.10952 -0.00289 0.00000 -0.01070 -0.01031 -2.11984 D9 2.11299 -0.00158 0.00000 -0.00489 -0.00514 2.10785 D10 2.14295 0.00297 0.00000 0.00977 0.00938 2.15232 D11 0.01125 0.00007 0.00000 0.00203 0.00212 0.01337 D12 -2.04943 0.00139 0.00000 0.00783 0.00729 -2.04214 D13 -2.08005 0.00189 0.00000 0.00458 0.00468 -2.07538 D14 2.07144 -0.00101 0.00000 -0.00316 -0.00258 2.06886 D15 0.01076 0.00031 0.00000 0.00264 0.00259 0.01335 D16 -2.79013 -0.01485 0.00000 -0.09213 -0.09318 -2.88331 D17 -0.21142 -0.00177 0.00000 -0.03590 -0.03612 -0.24754 D18 1.50824 -0.00895 0.00000 -0.05897 -0.06093 1.44731 D19 0.44047 -0.00795 0.00000 -0.03618 -0.03648 0.40399 D20 3.01918 0.00512 0.00000 0.02005 0.02058 3.03976 D21 -1.54435 -0.00206 0.00000 -0.00302 -0.00423 -1.54858 D22 0.03659 -0.00048 0.00000 -0.00373 -0.00434 0.03225 D23 -2.08575 0.00091 0.00000 0.00921 0.01004 -2.07571 D24 2.16914 -0.00018 0.00000 -0.00731 -0.00749 2.16165 D25 -2.10327 -0.00215 0.00000 -0.02060 -0.01990 -2.12317 D26 2.05757 -0.00076 0.00000 -0.00766 -0.00552 2.05205 D27 0.02928 -0.00185 0.00000 -0.02419 -0.02305 0.00622 D28 2.11977 -0.00026 0.00000 0.00225 0.00036 2.12012 D29 -0.00257 0.00114 0.00000 0.01519 0.01473 0.01216 D30 -2.03087 0.00004 0.00000 -0.00134 -0.00280 -2.03367 D31 -1.57541 0.01002 0.00000 0.06353 0.06519 -1.51022 D32 1.52122 0.00257 0.00000 0.00957 0.01061 1.53182 D33 0.28780 0.00027 0.00000 -0.01706 -0.01676 0.27104 D34 -2.89875 -0.00718 0.00000 -0.07101 -0.07135 -2.97010 D35 3.06519 0.00628 0.00000 0.02816 0.02947 3.09466 D36 -0.12137 -0.00117 0.00000 -0.02580 -0.02511 -0.14648 D37 1.58848 -0.00949 0.00000 -0.07845 -0.07902 1.50946 D38 -2.82357 -0.00883 0.00000 -0.08999 -0.09087 -2.91444 D39 -0.07787 -0.00759 0.00000 -0.07602 -0.07603 -0.15390 D40 -1.50871 -0.00207 0.00000 -0.02485 -0.02448 -1.53318 D41 0.36243 -0.00141 0.00000 -0.03639 -0.03632 0.32610 D42 3.10813 -0.00016 0.00000 -0.02242 -0.02149 3.08664 Item Value Threshold Converged? Maximum Force 0.042759 0.000450 NO RMS Force 0.009500 0.000300 NO Maximum Displacement 0.226780 0.001800 NO RMS Displacement 0.062102 0.001200 NO Predicted change in Energy=-1.941870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473988 1.125161 2.375612 2 6 0 0.103308 -0.045575 1.735911 3 1 0 1.280684 1.125732 3.087034 4 1 0 -0.221506 1.943961 2.436083 5 6 0 -1.060637 -0.059821 1.013655 6 1 0 0.784142 -0.877919 1.698443 7 1 0 -1.502775 -0.991527 0.704041 8 1 0 -1.768054 0.742764 1.142388 9 6 0 0.036971 0.974987 -1.080676 10 6 0 1.255783 0.992392 -0.461970 11 1 0 -0.538138 1.879553 -1.163358 12 1 0 -0.253110 0.175597 -1.736515 13 6 0 1.574993 2.087108 0.323549 14 1 0 1.912366 0.141976 -0.505468 15 1 0 2.583522 2.248811 0.658658 16 1 0 0.930663 2.949505 0.314377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384645 0.000000 3 H 1.075583 2.140959 0.000000 4 H 1.076012 2.134009 1.830248 0.000000 5 C 2.369427 1.369900 3.344580 2.596649 0.000000 6 H 2.137073 1.075981 2.487841 3.085198 2.131063 7 H 3.343966 2.130512 4.231912 3.641251 1.076765 8 H 2.587242 2.115595 3.636360 2.346983 1.077568 9 C 3.487042 2.996516 4.351936 3.656955 2.581045 10 C 2.946303 2.690029 3.551595 3.389186 2.941160 11 H 3.757368 3.538831 4.684248 3.613915 2.962019 12 H 4.282515 3.497670 5.149942 4.531963 2.875927 13 C 2.519625 2.951094 2.940698 2.776814 3.468730 14 H 3.366929 2.886460 3.777945 4.056265 3.344728 15 H 2.942899 3.546286 2.975853 3.334720 4.328476 16 H 2.790246 3.416984 3.337108 2.615387 3.675637 6 7 8 9 10 6 H 0.000000 7 H 2.496343 0.000000 8 H 3.074006 1.808393 0.000000 9 C 3.422722 3.069724 2.872987 0.000000 10 C 2.896186 3.592374 3.432181 1.366968 0.000000 11 H 4.188314 3.558201 2.849815 1.075094 2.120649 12 H 3.739615 2.979959 3.302244 1.073916 2.137376 13 C 3.362612 4.369830 3.695093 2.360969 1.384680 14 H 2.677742 3.796173 4.076993 2.131168 1.075268 15 H 3.754379 5.215330 4.630161 3.336591 2.144129 16 H 4.072626 4.648138 3.583069 2.577515 2.130426 11 12 13 14 15 11 H 0.000000 12 H 1.820224 0.000000 13 C 2.592160 3.352566 0.000000 14 H 3.075217 2.491163 2.141174 0.000000 15 H 3.633298 4.252241 1.074978 2.498879 0.000000 16 H 2.342195 3.647197 1.076557 3.085143 1.827962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262303 -1.181780 -0.226425 2 6 0 1.357910 0.003629 0.482735 3 1 0 1.499157 -2.119339 0.244491 4 1 0 1.285937 -1.164029 -1.302031 5 6 0 1.269520 1.187498 -0.200834 6 1 0 1.364586 -0.011170 1.558594 7 1 0 1.570853 2.111930 0.261818 8 1 0 1.360257 1.181617 -1.274559 9 6 0 -1.311414 1.170958 -0.218094 10 6 0 -1.332041 0.009430 0.502343 11 1 0 -1.489387 1.150574 -1.278158 12 1 0 -1.409034 2.130867 0.253438 13 6 0 -1.257002 -1.189177 -0.186895 14 1 0 -1.312874 0.022814 1.577356 15 1 0 -1.476118 -2.120555 0.303105 16 1 0 -1.329036 -1.186063 -1.261035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5735306 3.1325824 2.1750817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2199078159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.571816888 A.U. after 12 cycles Convg = 0.9221D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020857995 -0.000804603 -0.015244438 2 6 -0.020009773 0.016719067 0.013688209 3 1 0.001593926 0.003166299 -0.005022168 4 1 0.001399902 -0.002979531 0.001013599 5 6 -0.001099199 -0.008469902 -0.001732431 6 1 -0.003508519 0.000202081 0.003548739 7 1 0.005988484 0.002894338 -0.010545599 8 1 0.003929344 -0.000111811 -0.003216486 9 6 -0.003467960 -0.021645192 0.003766067 10 6 -0.005273021 0.030834183 -0.014707256 11 1 -0.001823379 -0.003039468 0.005022537 12 1 0.000542106 0.000197929 0.001383773 13 6 0.003439751 -0.014785058 0.017000847 14 1 -0.001743915 0.001747748 0.000344504 15 1 -0.003276185 -0.001870019 0.005224403 16 1 0.002450443 -0.002056062 -0.000524299 ------------------------------------------------------------------- Cartesian Forces: Max 0.030834183 RMS 0.009325698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024514688 RMS 0.005812949 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 --- -0.08443 0.00595 0.00841 0.01735 0.01886 Eigenvalues --- 0.01941 0.03724 0.04297 0.04726 0.05347 Eigenvalues --- 0.05628 0.05692 0.06088 0.06267 0.07106 Eigenvalues --- 0.07355 0.07574 0.07884 0.08044 0.08431 Eigenvalues --- 0.08516 0.09596 0.11151 0.13547 0.15777 Eigenvalues --- 0.15884 0.17257 0.32112 0.34347 0.34410 Eigenvalues --- 0.34438 0.34439 0.34441 0.34444 0.34521 Eigenvalues --- 0.34565 0.34596 0.36276 0.39126 0.40566 Eigenvalues --- 0.40746 0.557291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D16 A3 R5 1 0.69018 -0.51929 0.14809 -0.14651 0.14268 D19 R10 A12 A25 D18 1 0.13157 0.12898 0.11953 -0.10249 0.09713 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03845 -0.08961 -0.00706 -0.08443 2 R2 -0.00099 0.00753 -0.00465 0.00595 3 R3 -0.00166 -0.00316 -0.02755 0.00841 4 R4 -0.63835 0.69018 0.00094 0.01735 5 R5 -0.03582 0.14268 0.00266 0.01886 6 R6 -0.00353 -0.00238 -0.00218 0.01941 7 R7 -0.00661 0.00879 0.00208 0.03724 8 R8 -0.00565 -0.00377 -0.00812 0.04297 9 R9 0.52970 -0.51929 -0.00320 0.04726 10 R10 -0.06409 0.12898 0.01045 0.05347 11 R11 -0.00640 -0.01072 -0.00126 0.05628 12 R12 -0.00704 -0.00257 0.00495 0.05692 13 R13 0.02336 -0.08286 0.00063 0.06088 14 R14 -0.00369 -0.00199 0.00250 0.06267 15 R15 -0.00113 0.00499 0.00259 0.07106 16 R16 -0.00154 -0.00357 0.00305 0.07355 17 A1 -0.00064 0.00901 -0.00345 0.07574 18 A2 -0.02797 0.03071 -0.00209 0.07884 19 A3 0.14048 -0.14651 -0.00304 0.08044 20 A4 -0.00829 -0.00158 0.00728 0.08431 21 A5 -0.04399 0.06293 -0.00146 0.08516 22 A6 0.00224 -0.01891 0.00008 0.09596 23 A7 0.03797 0.02301 -0.00610 0.11151 24 A8 -0.02390 -0.00242 0.00058 0.13547 25 A9 -0.01613 -0.01846 0.00015 0.15777 26 A10 0.03216 -0.04039 -0.00097 0.15884 27 A11 0.02161 -0.01782 -0.00048 0.17257 28 A12 -0.12694 0.11953 0.02541 0.32112 29 A13 0.01426 -0.01724 -0.00230 0.34347 30 A14 0.01321 -0.01330 -0.00338 0.34410 31 A15 -0.02372 0.04849 -0.00028 0.34438 32 A16 -0.06735 0.08847 -0.00023 0.34439 33 A17 0.09443 -0.01432 0.00001 0.34441 34 A18 0.05829 -0.02174 0.00062 0.34444 35 A19 0.06847 -0.02764 0.00036 0.34521 36 A20 0.06231 -0.02478 -0.00083 0.34565 37 A21 -0.15329 0.03479 0.00001 0.34596 38 A22 0.02958 0.02191 -0.02278 0.36276 39 A23 -0.01162 -0.01621 -0.00259 0.39126 40 A24 -0.01994 -0.00409 -0.00305 0.40566 41 A25 0.11190 -0.10249 -0.00899 0.40746 42 A26 -0.02161 0.03947 0.02219 0.55729 43 A27 0.00277 -0.02435 0.000001000.00000 44 A28 -0.00566 -0.00096 0.000001000.00000 45 A29 -0.01943 0.03371 0.000001000.00000 46 A30 -0.01055 0.00098 0.000001000.00000 47 D1 -0.08437 0.07529 0.000001000.00000 48 D2 -0.10161 0.09029 0.000001000.00000 49 D3 0.03291 -0.04383 0.000001000.00000 50 D4 0.01566 -0.02883 0.000001000.00000 51 D5 -0.04791 0.05945 0.000001000.00000 52 D6 -0.06515 0.07446 0.000001000.00000 53 D7 -0.00680 -0.00204 0.000001000.00000 54 D8 -0.02960 0.02114 0.000001000.00000 55 D9 -0.01567 0.01996 0.000001000.00000 56 D10 0.02468 -0.02255 0.000001000.00000 57 D11 0.00187 0.00063 0.000001000.00000 58 D12 0.01581 -0.00055 0.000001000.00000 59 D13 0.00983 -0.01934 0.000001000.00000 60 D14 -0.01298 0.00383 0.000001000.00000 61 D15 0.00095 0.00266 0.000001000.00000 62 D16 -0.15950 0.14809 0.000001000.00000 63 D17 -0.00420 -0.02451 0.000001000.00000 64 D18 -0.10101 0.09713 0.000001000.00000 65 D19 -0.14151 0.13157 0.000001000.00000 66 D20 0.01379 -0.04103 0.000001000.00000 67 D21 -0.08302 0.08061 0.000001000.00000 68 D22 -0.00075 0.00092 0.000001000.00000 69 D23 -0.06809 0.01206 0.000001000.00000 70 D24 0.05883 -0.01602 0.000001000.00000 71 D25 0.01196 0.00009 0.000001000.00000 72 D26 -0.05538 0.01123 0.000001000.00000 73 D27 0.07155 -0.01684 0.000001000.00000 74 D28 0.00246 0.00348 0.000001000.00000 75 D29 -0.06488 0.01462 0.000001000.00000 76 D30 0.06204 -0.01346 0.000001000.00000 77 D31 0.08616 -0.06884 0.000001000.00000 78 D32 0.06241 -0.05070 0.000001000.00000 79 D33 0.16562 -0.03671 0.000001000.00000 80 D34 0.14187 -0.01857 0.000001000.00000 81 D35 0.05427 -0.09642 0.000001000.00000 82 D36 0.03052 -0.07828 0.000001000.00000 83 D37 0.02836 -0.04613 0.000001000.00000 84 D38 0.07288 -0.06499 0.000001000.00000 85 D39 -0.03654 0.03667 0.000001000.00000 86 D40 0.05149 -0.06343 0.000001000.00000 87 D41 0.09601 -0.08229 0.000001000.00000 88 D42 -0.01340 0.01937 0.000001000.00000 RFO step: Lambda0=5.861750071D-04 Lambda=-2.92681684D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.05350983 RMS(Int)= 0.00363249 Iteration 2 RMS(Cart)= 0.00515801 RMS(Int)= 0.00055588 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00055587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61660 -0.00416 0.00000 -0.01311 -0.01290 2.60370 R2 2.03256 -0.00212 0.00000 -0.00343 -0.00343 2.02912 R3 2.03337 -0.00312 0.00000 -0.00160 -0.00160 2.03177 R4 4.76140 -0.01451 0.00000 -0.12085 -0.12054 4.64086 R5 2.58874 0.00054 0.00000 0.00648 0.00645 2.59518 R6 2.03331 -0.00250 0.00000 0.00076 0.00076 2.03407 R7 2.03479 -0.00193 0.00000 -0.00396 -0.00396 2.03083 R8 2.03631 -0.00305 0.00000 -0.00263 -0.00263 2.03368 R9 4.87747 -0.00784 0.00000 -0.23002 -0.23033 4.64713 R10 2.58320 -0.00043 0.00000 0.00999 0.00997 2.59317 R11 2.03163 -0.00197 0.00000 -0.00038 -0.00038 2.03126 R12 2.02941 -0.00114 0.00000 -0.00180 -0.00180 2.02760 R13 2.61667 -0.00254 0.00000 -0.01284 -0.01300 2.60367 R14 2.03196 -0.00246 0.00000 0.00118 0.00118 2.03314 R15 2.03141 -0.00173 0.00000 -0.00255 -0.00255 2.02886 R16 2.03440 -0.00311 0.00000 -0.00187 -0.00187 2.03252 A1 2.10228 0.00116 0.00000 0.00516 0.00532 2.10760 A2 2.09016 -0.00078 0.00000 0.00091 0.00115 2.09131 A3 1.63436 0.00356 0.00000 0.02353 0.02253 1.65688 A4 2.03443 0.00008 0.00000 -0.00098 -0.00139 2.03304 A5 1.78314 -0.00200 0.00000 -0.01643 -0.01607 1.76707 A6 1.60850 -0.00310 0.00000 -0.02254 -0.02230 1.58620 A7 2.07126 0.02390 0.00000 0.03352 0.03317 2.10443 A8 2.09527 -0.01215 0.00000 -0.01721 -0.01732 2.07795 A9 2.10740 -0.01224 0.00000 -0.02056 -0.02059 2.08681 A10 2.10538 0.00121 0.00000 0.00183 0.00257 2.10795 A11 2.07952 0.00076 0.00000 0.00496 0.00535 2.08487 A12 1.63316 0.00144 0.00000 0.04283 0.04148 1.67464 A13 1.99244 0.00206 0.00000 0.01470 0.01283 2.00526 A14 1.86316 -0.00442 0.00000 -0.04793 -0.04720 1.81596 A15 1.64838 -0.00560 0.00000 -0.04197 -0.04211 1.60627 A16 1.58781 0.00336 0.00000 0.04902 0.04754 1.63534 A17 1.74391 -0.00783 0.00000 -0.07162 -0.07160 1.67231 A18 1.65312 0.00175 0.00000 0.01284 0.01398 1.66710 A19 2.09561 -0.00019 0.00000 -0.00336 -0.00227 2.09334 A20 2.12554 0.00012 0.00000 -0.00470 -0.00542 2.12012 A21 2.02065 0.00083 0.00000 0.01006 0.00983 2.03048 A22 2.06278 0.02451 0.00000 0.03970 0.03912 2.10190 A23 2.11304 -0.01280 0.00000 -0.02390 -0.02392 2.08912 A24 2.10302 -0.01215 0.00000 -0.01949 -0.01965 2.08337 A25 1.63029 0.00391 0.00000 0.02628 0.02469 1.65498 A26 1.78596 -0.00184 0.00000 -0.01937 -0.01890 1.76705 A27 1.62206 -0.00409 0.00000 -0.02559 -0.02506 1.59700 A28 2.10837 0.00085 0.00000 0.00257 0.00297 2.11133 A29 2.08347 -0.00045 0.00000 0.00361 0.00378 2.08725 A30 2.03048 0.00026 0.00000 0.00036 -0.00022 2.03027 D1 2.95211 0.00652 0.00000 0.06919 0.06954 3.02165 D2 -0.33415 0.00166 0.00000 0.03449 0.03447 -0.29967 D3 0.17678 0.00506 0.00000 0.05346 0.05351 0.23029 D4 -3.10948 0.00020 0.00000 0.01876 0.01845 -3.09103 D5 -1.47399 0.00667 0.00000 0.06583 0.06615 -1.40784 D6 1.52293 0.00182 0.00000 0.03113 0.03109 1.55402 D7 0.01912 -0.00016 0.00000 -0.00285 -0.00274 0.01638 D8 -2.11984 -0.00182 0.00000 -0.00927 -0.00895 -2.12879 D9 2.10785 -0.00065 0.00000 0.00072 0.00055 2.10840 D10 2.15232 0.00168 0.00000 0.00601 0.00588 2.15821 D11 0.01337 0.00002 0.00000 -0.00041 -0.00033 0.01304 D12 -2.04214 0.00119 0.00000 0.00959 0.00917 -2.03296 D13 -2.07538 0.00063 0.00000 -0.00351 -0.00328 -2.07866 D14 2.06886 -0.00103 0.00000 -0.00993 -0.00950 2.05936 D15 0.01335 0.00014 0.00000 0.00006 0.00000 0.01335 D16 -2.88331 -0.01118 0.00000 -0.07941 -0.07993 -2.96323 D17 -0.24754 -0.00165 0.00000 -0.02747 -0.02748 -0.27502 D18 1.44731 -0.00719 0.00000 -0.05078 -0.05156 1.39575 D19 0.40399 -0.00633 0.00000 -0.04478 -0.04500 0.35899 D20 3.03976 0.00320 0.00000 0.00715 0.00745 3.04721 D21 -1.54858 -0.00234 0.00000 -0.01616 -0.01663 -1.56521 D22 0.03225 -0.00062 0.00000 -0.00626 -0.00673 0.02553 D23 -2.07571 -0.00018 0.00000 -0.00442 -0.00393 -2.07964 D24 2.16165 -0.00002 0.00000 -0.00478 -0.00451 2.15714 D25 -2.12317 -0.00130 0.00000 -0.01233 -0.01214 -2.13531 D26 2.05205 -0.00085 0.00000 -0.01049 -0.00934 2.04271 D27 0.00622 -0.00069 0.00000 -0.01085 -0.00992 -0.00370 D28 2.12012 -0.00033 0.00000 -0.00077 -0.00205 2.11807 D29 0.01216 0.00012 0.00000 0.00107 0.00075 0.01291 D30 -2.03367 0.00028 0.00000 0.00071 0.00017 -2.03350 D31 -1.51022 0.00827 0.00000 0.06258 0.06358 -1.44664 D32 1.53182 0.00265 0.00000 0.01952 0.02015 1.55197 D33 0.27104 0.00113 0.00000 0.00794 0.00816 0.27920 D34 -2.97010 -0.00449 0.00000 -0.03513 -0.03528 -3.00538 D35 3.09466 0.00409 0.00000 0.01720 0.01793 3.11260 D36 -0.14648 -0.00153 0.00000 -0.02587 -0.02550 -0.17198 D37 1.50946 -0.00793 0.00000 -0.07363 -0.07379 1.43566 D38 -2.91444 -0.00742 0.00000 -0.07923 -0.07967 -2.99411 D39 -0.15390 -0.00540 0.00000 -0.05952 -0.05947 -0.21337 D40 -1.53318 -0.00229 0.00000 -0.03053 -0.03023 -1.56342 D41 0.32610 -0.00178 0.00000 -0.03614 -0.03611 0.29000 D42 3.08664 0.00024 0.00000 -0.01642 -0.01591 3.07073 Item Value Threshold Converged? Maximum Force 0.024515 0.000450 NO RMS Force 0.005813 0.000300 NO Maximum Displacement 0.197156 0.001800 NO RMS Displacement 0.056492 0.001200 NO Predicted change in Energy=-1.245304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499231 1.140270 2.355954 2 6 0 0.089403 -0.021898 1.739677 3 1 0 1.319414 1.134563 3.048949 4 1 0 -0.169039 1.980735 2.410867 5 6 0 -1.044018 -0.039276 0.964410 6 1 0 0.750552 -0.871272 1.732943 7 1 0 -1.458237 -0.967954 0.616707 8 1 0 -1.748010 0.771358 1.038058 9 6 0 0.001303 0.934584 -1.037178 10 6 0 1.243720 1.011510 -0.459650 11 1 0 -0.627336 1.805643 -1.075510 12 1 0 -0.262203 0.128077 -1.693956 13 6 0 1.570690 2.074663 0.353450 14 1 0 1.918637 0.176935 -0.533906 15 1 0 2.576759 2.215611 0.700772 16 1 0 0.931334 2.939157 0.380175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377821 0.000000 3 H 1.073766 2.136474 0.000000 4 H 1.075166 2.127869 1.827196 0.000000 5 C 2.389423 1.373312 3.362887 2.634060 0.000000 6 H 2.120756 1.076382 2.465532 3.072323 2.122107 7 H 3.361737 2.133372 4.248733 3.684537 1.074671 8 H 2.631167 2.120757 3.685742 2.416681 1.076177 9 C 3.435635 2.938290 4.298121 3.607280 2.459157 10 C 2.915214 2.690245 3.511572 3.342926 2.892377 11 H 3.672441 3.432040 4.609918 3.520727 2.781838 12 H 4.243358 3.454845 5.099968 4.504509 2.775995 13 C 2.455837 2.917431 2.865771 2.696006 3.417412 14 H 3.360658 2.924861 3.756723 4.035316 3.327013 15 H 2.865678 3.503243 2.874633 3.243301 4.273645 16 H 2.706734 3.365254 3.244921 2.500620 3.621382 6 7 8 9 10 6 H 0.000000 7 H 2.476707 0.000000 8 H 3.069839 1.812929 0.000000 9 C 3.390584 2.912945 2.719070 0.000000 10 C 2.931816 3.518153 3.354289 1.372246 0.000000 11 H 4.117263 3.353631 2.606305 1.074895 2.123860 12 H 3.710526 2.823287 3.175741 1.072962 2.138170 13 C 3.354721 4.301305 3.630573 2.386756 1.377800 14 H 2.757129 3.746727 4.033448 2.122142 1.075891 15 H 3.732191 5.140365 4.572008 3.360726 2.138558 16 H 4.047471 4.586013 3.508710 2.625293 2.125727 11 12 13 14 15 11 H 0.000000 12 H 1.824836 0.000000 13 C 2.635453 3.367575 0.000000 14 H 3.070505 2.470661 2.123638 0.000000 15 H 3.686391 4.260543 1.073627 2.472601 0.000000 16 H 2.415227 3.691710 1.075565 3.072488 1.825849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236730 -1.185902 -0.216176 2 6 0 1.354987 0.006422 0.464096 3 1 0 1.459302 -2.118419 0.267401 4 1 0 1.239596 -1.190657 -1.291328 5 6 0 1.206595 1.203218 -0.192900 6 1 0 1.398050 -0.007308 1.539529 7 1 0 1.456403 2.130253 0.289926 8 1 0 1.251474 1.225881 -1.267902 9 6 0 -1.252421 1.182147 -0.208687 10 6 0 -1.335203 -0.002496 0.478937 11 1 0 -1.354556 1.189622 -1.278692 12 1 0 -1.366880 2.126811 0.287051 13 6 0 -1.218838 -1.204253 -0.184819 14 1 0 -1.359006 0.006057 1.554531 15 1 0 -1.414878 -2.133362 0.316178 16 1 0 -1.260602 -1.223700 -1.259398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5316242 3.2929510 2.2259918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8251372205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.583998106 A.U. after 13 cycles Convg = 0.2370D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012987811 -0.000979531 -0.013730684 2 6 -0.014310311 0.009806370 0.014338444 3 1 0.001643596 0.002036039 -0.003499561 4 1 0.000763780 -0.002035325 0.001304567 5 6 0.002452158 -0.001065822 -0.008054373 6 1 -0.002994693 -0.000037755 0.002810936 7 1 0.004342095 0.001761565 -0.006702334 8 1 0.002114836 -0.000738606 -0.000613747 9 6 -0.005058147 -0.017515145 0.012300790 10 6 -0.000205456 0.023285965 -0.014218259 11 1 -0.000422626 -0.002209610 0.001872453 12 1 0.000732998 0.000876893 -0.000147824 13 6 -0.000758461 -0.011942689 0.011492252 14 1 -0.001120632 0.001402820 -0.000220890 15 1 -0.002099553 -0.001637933 0.003717044 16 1 0.001932607 -0.001007238 -0.000648815 ------------------------------------------------------------------- Cartesian Forces: Max 0.023285965 RMS 0.007351353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012902973 RMS 0.003804877 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 --- -0.08568 0.00605 0.01129 0.01688 0.01894 Eigenvalues --- 0.01956 0.03687 0.04238 0.04870 0.05540 Eigenvalues --- 0.05602 0.05765 0.06150 0.06246 0.07232 Eigenvalues --- 0.07323 0.07706 0.07943 0.07995 0.08380 Eigenvalues --- 0.08663 0.09303 0.11189 0.13865 0.15702 Eigenvalues --- 0.15798 0.17783 0.32148 0.34346 0.34410 Eigenvalues --- 0.34438 0.34439 0.34441 0.34444 0.34522 Eigenvalues --- 0.34565 0.34596 0.36244 0.38976 0.40612 Eigenvalues --- 0.40762 0.556231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R5 A3 D16 1 0.67903 -0.54145 0.14306 -0.14236 0.13955 R10 D19 A12 A25 A16 1 0.12904 0.12746 0.12242 -0.09933 0.09254 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03599 -0.09024 -0.00143 -0.08568 2 R2 -0.00156 0.00746 -0.00176 0.00605 3 R3 -0.00200 -0.00328 -0.02373 0.01129 4 R4 -0.66175 0.67903 0.00043 0.01688 5 R5 -0.03664 0.14306 0.00239 0.01894 6 R6 -0.00359 -0.00243 -0.00271 0.01956 7 R7 -0.00726 0.00861 0.00132 0.03687 8 R8 -0.00614 -0.00398 0.00505 0.04238 9 R9 0.50552 -0.54145 -0.00244 0.04870 10 R10 -0.06171 0.12904 0.00052 0.05540 11 R11 -0.00662 -0.01086 0.00282 0.05602 12 R12 -0.00747 -0.00261 0.00731 0.05765 13 R13 0.02184 -0.08406 -0.00268 0.06150 14 R14 -0.00370 -0.00201 0.00190 0.06246 15 R15 -0.00159 0.00490 0.00306 0.07232 16 R16 -0.00191 -0.00369 0.00283 0.07323 17 A1 0.00148 0.00848 -0.00156 0.07706 18 A2 -0.02671 0.02957 -0.00190 0.07943 19 A3 0.14135 -0.14236 0.00018 0.07995 20 A4 -0.00894 -0.00194 0.00432 0.08380 21 A5 -0.04414 0.06033 -0.00047 0.08663 22 A6 -0.00252 -0.01930 -0.00002 0.09303 23 A7 0.04161 0.02430 -0.00420 0.11189 24 A8 -0.02487 -0.00236 0.00063 0.13865 25 A9 -0.01995 -0.02001 -0.00010 0.15702 26 A10 0.03026 -0.03778 -0.00074 0.15798 27 A11 0.01977 -0.01530 -0.00013 0.17783 28 A12 -0.12290 0.12242 0.01382 0.32148 29 A13 0.01386 -0.01386 -0.00157 0.34346 30 A14 0.00584 -0.01454 -0.00190 0.34410 31 A15 -0.02643 0.04412 -0.00024 0.34438 32 A16 -0.06625 0.09254 -0.00003 0.34439 33 A17 0.08502 -0.02056 -0.00001 0.34441 34 A18 0.05735 -0.01608 0.00031 0.34444 35 A19 0.06388 -0.02600 -0.00003 0.34522 36 A20 0.06166 -0.02614 -0.00057 0.34565 37 A21 -0.14654 0.03439 0.00000 0.34596 38 A22 0.03474 0.02337 -0.01352 0.36244 39 A23 -0.01664 -0.01792 -0.00215 0.38976 40 A24 -0.02138 -0.00388 -0.00212 0.40612 41 A25 0.11534 -0.09933 -0.00618 0.40762 42 A26 -0.02411 0.03724 0.00991 0.55623 43 A27 -0.00183 -0.02488 0.000001000.00000 44 A28 -0.00358 -0.00194 0.000001000.00000 45 A29 -0.01852 0.03336 0.000001000.00000 46 A30 -0.01066 0.00044 0.000001000.00000 47 D1 -0.07366 0.08019 0.000001000.00000 48 D2 -0.09628 0.09040 0.000001000.00000 49 D3 0.04098 -0.03870 0.000001000.00000 50 D4 0.01836 -0.02850 0.000001000.00000 51 D5 -0.03479 0.06260 0.000001000.00000 52 D6 -0.05741 0.07280 0.000001000.00000 53 D7 -0.00658 -0.00289 0.000001000.00000 54 D8 -0.03093 0.01955 0.000001000.00000 55 D9 -0.01636 0.02009 0.000001000.00000 56 D10 0.02604 -0.02166 0.000001000.00000 57 D11 0.00169 0.00077 0.000001000.00000 58 D12 0.01626 0.00132 0.000001000.00000 59 D13 0.01099 -0.02090 0.000001000.00000 60 D14 -0.01336 0.00154 0.000001000.00000 61 D15 0.00121 0.00208 0.000001000.00000 62 D16 -0.17120 0.13955 0.000001000.00000 63 D17 -0.00704 -0.03225 0.000001000.00000 64 D18 -0.10554 0.08721 0.000001000.00000 65 D19 -0.14801 0.12746 0.000001000.00000 66 D20 0.01615 -0.04434 0.000001000.00000 67 D21 -0.08235 0.07512 0.000001000.00000 68 D22 -0.00153 -0.00137 0.000001000.00000 69 D23 -0.06746 0.01329 0.000001000.00000 70 D24 0.05859 -0.01577 0.000001000.00000 71 D25 0.00991 -0.00204 0.000001000.00000 72 D26 -0.05602 0.01263 0.000001000.00000 73 D27 0.07003 -0.01643 0.000001000.00000 74 D28 0.00233 0.00172 0.000001000.00000 75 D29 -0.06359 0.01638 0.000001000.00000 76 D30 0.06246 -0.01267 0.000001000.00000 77 D31 0.09356 -0.05729 0.000001000.00000 78 D32 0.06522 -0.04488 0.000001000.00000 79 D33 0.16320 -0.03040 0.000001000.00000 80 D34 0.13486 -0.01799 0.000001000.00000 81 D35 0.05753 -0.09232 0.000001000.00000 82 D36 0.02920 -0.07992 0.000001000.00000 83 D37 0.01757 -0.05078 0.000001000.00000 84 D38 0.06272 -0.07128 0.000001000.00000 85 D39 -0.04439 0.03093 0.000001000.00000 86 D40 0.04544 -0.06199 0.000001000.00000 87 D41 0.09060 -0.08249 0.000001000.00000 88 D42 -0.01651 0.01972 0.000001000.00000 RFO step: Lambda0=2.401073231D-05 Lambda=-2.11407068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.05311504 RMS(Int)= 0.00217905 Iteration 2 RMS(Cart)= 0.00313593 RMS(Int)= 0.00057670 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00057669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60370 -0.00430 0.00000 -0.01090 -0.01067 2.59304 R2 2.02912 -0.00101 0.00000 -0.00207 -0.00207 2.02706 R3 2.03177 -0.00200 0.00000 -0.00180 -0.00180 2.02997 R4 4.64086 -0.00926 0.00000 -0.15241 -0.15222 4.48864 R5 2.59518 0.00046 0.00000 0.00078 0.00067 2.59586 R6 2.03407 -0.00183 0.00000 -0.00038 -0.00038 2.03368 R7 2.03083 -0.00103 0.00000 -0.00323 -0.00323 2.02761 R8 2.03368 -0.00198 0.00000 -0.00287 -0.00287 2.03081 R9 4.64713 -0.00868 0.00000 -0.21323 -0.21342 4.43372 R10 2.59317 -0.00110 0.00000 0.00211 0.00217 2.59534 R11 2.03126 -0.00161 0.00000 -0.00140 -0.00140 2.02985 R12 2.02760 -0.00075 0.00000 -0.00118 -0.00118 2.02643 R13 2.60367 -0.00354 0.00000 -0.01171 -0.01189 2.59178 R14 2.03314 -0.00178 0.00000 0.00011 0.00011 2.03325 R15 2.02886 -0.00098 0.00000 -0.00194 -0.00194 2.02692 R16 2.03252 -0.00197 0.00000 -0.00193 -0.00193 2.03059 A1 2.10760 0.00071 0.00000 0.00249 0.00257 2.11017 A2 2.09131 -0.00044 0.00000 -0.00030 0.00011 2.09142 A3 1.65688 0.00259 0.00000 0.04177 0.04068 1.69756 A4 2.03304 -0.00001 0.00000 -0.00339 -0.00378 2.02926 A5 1.76707 -0.00096 0.00000 -0.01551 -0.01509 1.75199 A6 1.58620 -0.00258 0.00000 -0.02472 -0.02458 1.56162 A7 2.10443 0.01269 0.00000 0.02049 0.01977 2.12420 A8 2.07795 -0.00638 0.00000 -0.01127 -0.01155 2.06640 A9 2.08681 -0.00688 0.00000 -0.01754 -0.01779 2.06903 A10 2.10795 0.00051 0.00000 -0.00164 -0.00087 2.10708 A11 2.08487 0.00027 0.00000 0.00199 0.00234 2.08721 A12 1.67464 0.00147 0.00000 0.04554 0.04404 1.71867 A13 2.00526 0.00115 0.00000 0.01006 0.00890 2.01417 A14 1.81596 -0.00251 0.00000 -0.03848 -0.03775 1.77821 A15 1.60627 -0.00361 0.00000 -0.03361 -0.03343 1.57284 A16 1.63534 0.00343 0.00000 0.06060 0.05913 1.69447 A17 1.67231 -0.00568 0.00000 -0.05957 -0.05941 1.61291 A18 1.66710 0.00220 0.00000 0.02660 0.02755 1.69465 A19 2.09334 -0.00013 0.00000 -0.00272 -0.00162 2.09172 A20 2.12012 -0.00017 0.00000 -0.00577 -0.00746 2.11266 A21 2.03048 0.00024 0.00000 -0.00060 -0.00043 2.03005 A22 2.10190 0.01290 0.00000 0.02400 0.02294 2.12484 A23 2.08912 -0.00714 0.00000 -0.01923 -0.01945 2.06967 A24 2.08337 -0.00631 0.00000 -0.01249 -0.01291 2.07046 A25 1.65498 0.00276 0.00000 0.04132 0.03961 1.69458 A26 1.76705 -0.00065 0.00000 -0.01411 -0.01363 1.75343 A27 1.59700 -0.00339 0.00000 -0.02997 -0.02941 1.56759 A28 2.11133 0.00029 0.00000 -0.00102 -0.00062 2.11071 A29 2.08725 -0.00002 0.00000 0.00342 0.00369 2.09094 A30 2.03027 0.00012 0.00000 -0.00205 -0.00254 2.02773 D1 3.02165 0.00549 0.00000 0.07610 0.07650 3.09815 D2 -0.29967 0.00109 0.00000 0.02129 0.02128 -0.27839 D3 0.23029 0.00466 0.00000 0.08072 0.08085 0.31114 D4 -3.09103 0.00027 0.00000 0.02591 0.02564 -3.06539 D5 -1.40784 0.00620 0.00000 0.08518 0.08574 -1.32210 D6 1.55402 0.00181 0.00000 0.03037 0.03053 1.58454 D7 0.01638 -0.00029 0.00000 -0.00537 -0.00513 0.01125 D8 -2.12879 -0.00124 0.00000 -0.01311 -0.01284 -2.14163 D9 2.10840 -0.00047 0.00000 -0.00204 -0.00224 2.10616 D10 2.15821 0.00099 0.00000 0.00585 0.00587 2.16407 D11 0.01304 0.00003 0.00000 -0.00190 -0.00184 0.01119 D12 -2.03296 0.00080 0.00000 0.00918 0.00876 -2.02420 D13 -2.07866 0.00026 0.00000 -0.00521 -0.00482 -2.08348 D14 2.05936 -0.00069 0.00000 -0.01296 -0.01254 2.04682 D15 0.01335 0.00007 0.00000 -0.00188 -0.00193 0.01142 D16 -2.96323 -0.00816 0.00000 -0.09351 -0.09391 -3.05714 D17 -0.27502 -0.00299 0.00000 -0.06474 -0.06469 -0.33971 D18 1.39575 -0.00628 0.00000 -0.07707 -0.07759 1.31816 D19 0.35899 -0.00381 0.00000 -0.03909 -0.03925 0.31974 D20 3.04721 0.00136 0.00000 -0.01032 -0.01004 3.03717 D21 -1.56521 -0.00193 0.00000 -0.02265 -0.02294 -1.58815 D22 0.02553 -0.00049 0.00000 -0.00737 -0.00811 0.01741 D23 -2.07964 -0.00013 0.00000 -0.00604 -0.00567 -2.08531 D24 2.15714 0.00018 0.00000 -0.00020 0.00055 2.15769 D25 -2.13531 -0.00085 0.00000 -0.01124 -0.01155 -2.14686 D26 2.04271 -0.00049 0.00000 -0.00990 -0.00911 2.03360 D27 -0.00370 -0.00018 0.00000 -0.00407 -0.00289 -0.00659 D28 2.11807 -0.00057 0.00000 -0.00549 -0.00683 2.11125 D29 0.01291 -0.00021 0.00000 -0.00416 -0.00438 0.00852 D30 -2.03350 0.00009 0.00000 0.00168 0.00184 -2.03166 D31 -1.44664 0.00741 0.00000 0.09242 0.09324 -1.35341 D32 1.55197 0.00246 0.00000 0.02891 0.02947 1.58145 D33 0.27920 0.00281 0.00000 0.05857 0.05872 0.33792 D34 -3.00538 -0.00214 0.00000 -0.00493 -0.00504 -3.01042 D35 3.11260 0.00267 0.00000 0.02373 0.02443 3.13703 D36 -0.17198 -0.00228 0.00000 -0.03978 -0.03933 -0.21131 D37 1.43566 -0.00726 0.00000 -0.09738 -0.09755 1.33812 D38 -2.99411 -0.00617 0.00000 -0.08768 -0.08809 -3.08220 D39 -0.21337 -0.00493 0.00000 -0.08695 -0.08690 -0.30027 D40 -1.56342 -0.00225 0.00000 -0.03352 -0.03323 -1.59664 D41 0.29000 -0.00115 0.00000 -0.02382 -0.02378 0.26622 D42 3.07073 0.00009 0.00000 -0.02309 -0.02258 3.04815 Item Value Threshold Converged? Maximum Force 0.012903 0.000450 NO RMS Force 0.003805 0.000300 NO Maximum Displacement 0.161536 0.001800 NO RMS Displacement 0.054376 0.001200 NO Predicted change in Energy=-1.027830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524318 1.155195 2.324768 2 6 0 0.067402 -0.005547 1.753130 3 1 0 1.356615 1.145622 3.001392 4 1 0 -0.116455 2.016106 2.371458 5 6 0 -1.027869 -0.019663 0.924187 6 1 0 0.701595 -0.874521 1.782197 7 1 0 -1.418289 -0.945294 0.547316 8 1 0 -1.725387 0.797378 0.952577 9 6 0 -0.025259 0.896449 -0.988995 10 6 0 1.238253 1.034236 -0.468644 11 1 0 -0.695779 1.735604 -0.994014 12 1 0 -0.262609 0.094320 -1.659937 13 6 0 1.558888 2.057556 0.386368 14 1 0 1.933754 0.221370 -0.583521 15 1 0 2.562652 2.184498 0.742486 16 1 0 0.920371 2.919395 0.450997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372176 0.000000 3 H 1.072673 2.131999 0.000000 4 H 1.074215 2.122078 1.823319 0.000000 5 C 2.398167 1.373668 3.370228 2.658876 0.000000 6 H 2.108449 1.076179 2.448768 3.061398 2.111400 7 H 3.368251 2.131757 4.253764 3.713779 1.072964 8 H 2.659345 2.121241 3.717210 2.467222 1.074660 9 C 3.368978 2.888154 4.230231 3.543246 2.346221 10 C 2.885738 2.718147 3.473840 3.296283 2.861117 11 H 3.583271 3.340786 4.530306 3.426471 2.621210 12 H 4.197927 3.430438 5.045306 4.468419 2.697464 13 C 2.375286 2.889458 2.776848 2.597898 3.360863 14 H 3.364029 2.999117 3.746857 4.019495 3.332040 15 H 2.778108 3.470442 2.763412 3.139987 4.217011 16 H 2.603897 3.313366 3.137051 2.362014 3.557753 6 7 8 9 10 6 H 0.000000 7 H 2.454353 0.000000 8 H 3.061659 1.815338 0.000000 9 C 3.368109 2.773590 2.582625 0.000000 10 C 2.999606 3.465246 3.295319 1.373395 0.000000 11 H 4.058664 3.175678 2.393653 1.074152 2.123302 12 H 3.703597 2.699696 3.075587 1.072339 2.134294 13 C 3.358625 4.231619 3.563019 2.397774 1.371509 14 H 2.883715 3.725062 4.010074 2.111368 1.075951 15 H 3.728555 5.067699 4.511708 3.369626 2.131659 16 H 4.026630 4.518233 3.428494 2.657085 2.121464 11 12 13 14 15 11 H 0.000000 12 H 1.823431 0.000000 13 C 2.663200 3.370388 0.000000 14 H 3.062002 2.449250 2.110164 0.000000 15 H 3.719450 4.257062 1.072602 2.451056 0.000000 16 H 2.470093 3.719749 1.074545 3.062109 1.822670 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191199 -1.194547 -0.202853 2 6 0 1.365405 0.001689 0.446406 3 1 0 1.392263 -2.124569 0.292384 4 1 0 1.172512 -1.221999 -1.276555 5 6 0 1.161364 1.203383 -0.187047 6 1 0 1.451976 -0.006047 1.519070 7 1 0 1.376036 2.129122 0.311123 8 1 0 1.168853 1.245171 -1.260868 9 6 0 -1.184808 1.193882 -0.198982 10 6 0 -1.352724 -0.001831 0.455455 11 1 0 -1.224700 1.226278 -1.271904 12 1 0 -1.323659 2.127320 0.310257 13 6 0 -1.183987 -1.203839 -0.183093 14 1 0 -1.431702 0.005272 1.528479 15 1 0 -1.370945 -2.129452 0.325593 16 1 0 -1.189323 -1.243516 -1.256891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5290845 3.4421342 2.2763962 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5987159970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.593862110 A.U. after 12 cycles Convg = 0.7222D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008175633 0.000790787 -0.009824974 2 6 -0.006915122 0.004132898 0.011974667 3 1 0.001179268 0.001014739 -0.001798268 4 1 0.000109132 -0.001270972 0.001734717 5 6 0.002718322 0.003012891 -0.013195759 6 1 -0.002041726 -0.000339133 0.002341549 7 1 0.002077591 0.000559898 -0.003329090 8 1 0.000020825 -0.001201439 0.001303329 9 6 -0.008371622 -0.013781674 0.013223077 10 6 0.003476233 0.014098747 -0.010531743 11 1 0.000373632 -0.000819260 -0.000561445 12 1 0.000450521 0.000940394 -0.001046988 13 6 -0.001786404 -0.007176176 0.009101260 14 1 -0.000213087 0.001045160 -0.000523613 15 1 -0.000857158 -0.000907891 0.002168900 16 1 0.001603962 -0.000098968 -0.001035616 ------------------------------------------------------------------- Cartesian Forces: Max 0.014098747 RMS 0.005609891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008354092 RMS 0.002291207 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 --- -0.08624 0.00607 0.01319 0.01610 0.01918 Eigenvalues --- 0.01978 0.03739 0.04207 0.04999 0.05348 Eigenvalues --- 0.05725 0.05926 0.06208 0.06283 0.07098 Eigenvalues --- 0.07300 0.07842 0.07978 0.08083 0.08383 Eigenvalues --- 0.08863 0.09044 0.11325 0.14404 0.15540 Eigenvalues --- 0.15626 0.18306 0.32253 0.34346 0.34412 Eigenvalues --- 0.34438 0.34439 0.34441 0.34444 0.34522 Eigenvalues --- 0.34565 0.34596 0.36334 0.38854 0.40657 Eigenvalues --- 0.40763 0.552761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R5 A3 R10 1 0.65616 -0.57499 0.14308 -0.13608 0.12945 A12 D16 D19 A16 A25 1 0.12676 0.12499 0.12118 0.09939 -0.09361 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03399 -0.09044 0.00316 -0.08624 2 R2 -0.00180 0.00734 -0.00042 0.00607 3 R3 -0.00220 -0.00332 -0.01659 0.01319 4 R4 -0.67781 0.65616 0.00022 0.01610 5 R5 -0.03632 0.14308 -0.00237 0.01918 6 R6 -0.00361 -0.00228 -0.00234 0.01978 7 R7 -0.00761 0.00832 0.00069 0.03739 8 R8 -0.00645 -0.00417 0.00298 0.04207 9 R9 0.47813 -0.57499 -0.00164 0.04999 10 R10 -0.05991 0.12945 -0.00059 0.05348 11 R11 -0.00675 -0.01080 0.00037 0.05725 12 R12 -0.00757 -0.00255 0.00263 0.05926 13 R13 0.01987 -0.08473 0.00286 0.06208 14 R14 -0.00366 -0.00179 -0.00184 0.06283 15 R15 -0.00181 0.00482 -0.00082 0.07098 16 R16 -0.00213 -0.00374 -0.00335 0.07300 17 A1 0.00247 0.00871 0.00039 0.07842 18 A2 -0.02643 0.02939 0.00059 0.07978 19 A3 0.14290 -0.13608 0.00071 0.08083 20 A4 -0.01032 -0.00218 0.00176 0.08383 21 A5 -0.04378 0.05760 -0.00017 0.08863 22 A6 -0.00637 -0.02111 -0.00010 0.09044 23 A7 0.04077 0.02503 -0.00206 0.11325 24 A8 -0.02332 -0.00192 0.00054 0.14404 25 A9 -0.02282 -0.02224 0.00001 0.15540 26 A10 0.02877 -0.03643 -0.00026 0.15626 27 A11 0.01907 -0.01374 -0.00013 0.18306 28 A12 -0.11887 0.12676 0.00423 0.32253 29 A13 0.01317 -0.01150 -0.00061 0.34346 30 A14 0.00086 -0.01704 -0.00053 0.34412 31 A15 -0.02809 0.03908 -0.00014 0.34438 32 A16 -0.06219 0.09939 -0.00003 0.34439 33 A17 0.07733 -0.02852 0.00004 0.34441 34 A18 0.06038 -0.00899 0.00025 0.34444 35 A19 0.06083 -0.02481 -0.00006 0.34522 36 A20 0.06133 -0.02916 -0.00026 0.34565 37 A21 -0.14726 0.03258 0.00002 0.34596 38 A22 0.03376 0.02464 -0.00451 0.36334 39 A23 -0.02021 -0.02030 -0.00096 0.38854 40 A24 -0.01944 -0.00379 -0.00104 0.40657 41 A25 0.11799 -0.09361 -0.00419 0.40763 42 A26 -0.02432 0.03456 0.00743 0.55276 43 A27 -0.00638 -0.02678 0.000001000.00000 44 A28 -0.00313 -0.00210 0.000001000.00000 45 A29 -0.01757 0.03359 0.000001000.00000 46 A30 -0.01157 -0.00010 0.000001000.00000 47 D1 -0.06321 0.09016 0.000001000.00000 48 D2 -0.09291 0.09131 0.000001000.00000 49 D3 0.05102 -0.02692 0.000001000.00000 50 D4 0.02132 -0.02576 0.000001000.00000 51 D5 -0.02047 0.07212 0.000001000.00000 52 D6 -0.05017 0.07328 0.000001000.00000 53 D7 -0.00699 -0.00415 0.000001000.00000 54 D8 -0.03287 0.01707 0.000001000.00000 55 D9 -0.01758 0.01959 0.000001000.00000 56 D10 0.02698 -0.02051 0.000001000.00000 57 D11 0.00110 0.00071 0.000001000.00000 58 D12 0.01639 0.00323 0.000001000.00000 59 D13 0.01161 -0.02226 0.000001000.00000 60 D14 -0.01427 -0.00104 0.000001000.00000 61 D15 0.00101 0.00148 0.000001000.00000 62 D16 -0.18154 0.12499 0.000001000.00000 63 D17 -0.01375 -0.04411 0.000001000.00000 64 D18 -0.11204 0.07266 0.000001000.00000 65 D19 -0.15174 0.12118 0.000001000.00000 66 D20 0.01604 -0.04792 0.000001000.00000 67 D21 -0.08225 0.06885 0.000001000.00000 68 D22 -0.00237 -0.00477 0.000001000.00000 69 D23 -0.06960 0.01311 0.000001000.00000 70 D24 0.06057 -0.01434 0.000001000.00000 71 D25 0.00865 -0.00518 0.000001000.00000 72 D26 -0.05858 0.01270 0.000001000.00000 73 D27 0.07159 -0.01474 0.000001000.00000 74 D28 0.00164 -0.00076 0.000001000.00000 75 D29 -0.06559 0.01712 0.000001000.00000 76 D30 0.06458 -0.01033 0.000001000.00000 77 D31 0.10397 -0.03998 0.000001000.00000 78 D32 0.06846 -0.03751 0.000001000.00000 79 D33 0.16936 -0.01922 0.000001000.00000 80 D34 0.13384 -0.01675 0.000001000.00000 81 D35 0.05570 -0.08566 0.000001000.00000 82 D36 0.02019 -0.08319 0.000001000.00000 83 D37 0.00328 -0.06175 0.000001000.00000 84 D38 0.05123 -0.08280 0.000001000.00000 85 D39 -0.05515 0.01846 0.000001000.00000 86 D40 0.03889 -0.06233 0.000001000.00000 87 D41 0.08684 -0.08338 0.000001000.00000 88 D42 -0.01954 0.01788 0.000001000.00000 RFO step: Lambda0=1.157231464D-04 Lambda=-1.21625495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.04705390 RMS(Int)= 0.00111971 Iteration 2 RMS(Cart)= 0.00172040 RMS(Int)= 0.00039521 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00039520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59304 -0.00130 0.00000 0.00195 0.00211 2.59514 R2 2.02706 -0.00023 0.00000 -0.00054 -0.00054 2.02652 R3 2.02997 -0.00101 0.00000 -0.00106 -0.00106 2.02891 R4 4.48864 -0.00533 0.00000 -0.20197 -0.20193 4.28671 R5 2.59586 0.00407 0.00000 0.00544 0.00534 2.60120 R6 2.03368 -0.00087 0.00000 0.00024 0.00024 2.03393 R7 2.02761 -0.00007 0.00000 -0.00078 -0.00078 2.02683 R8 2.03081 -0.00089 0.00000 -0.00138 -0.00138 2.02943 R9 4.43372 -0.00835 0.00000 -0.18910 -0.18914 4.24457 R10 2.59534 0.00292 0.00000 0.00656 0.00664 2.60198 R11 2.02985 -0.00087 0.00000 -0.00022 -0.00022 2.02963 R12 2.02643 -0.00015 0.00000 0.00095 0.00095 2.02738 R13 2.59178 -0.00052 0.00000 0.00267 0.00253 2.59431 R14 2.03325 -0.00087 0.00000 0.00050 0.00050 2.03375 R15 2.02692 -0.00019 0.00000 -0.00007 -0.00007 2.02685 R16 2.03059 -0.00109 0.00000 -0.00158 -0.00158 2.02901 A1 2.11017 0.00033 0.00000 -0.00063 -0.00090 2.10927 A2 2.09142 -0.00021 0.00000 -0.00308 -0.00300 2.08842 A3 1.69756 0.00138 0.00000 0.04790 0.04727 1.74483 A4 2.02926 -0.00016 0.00000 -0.00601 -0.00622 2.02304 A5 1.75199 -0.00013 0.00000 -0.00856 -0.00830 1.74368 A6 1.56162 -0.00128 0.00000 -0.01342 -0.01338 1.54824 A7 2.12420 0.00543 0.00000 0.00482 0.00427 2.12847 A8 2.06640 -0.00287 0.00000 -0.00604 -0.00629 2.06010 A9 2.06903 -0.00306 0.00000 -0.00885 -0.00915 2.05987 A10 2.10708 0.00014 0.00000 -0.00226 -0.00191 2.10517 A11 2.08721 -0.00010 0.00000 -0.00195 -0.00195 2.08526 A12 1.71867 0.00124 0.00000 0.03662 0.03571 1.75438 A13 2.01417 0.00034 0.00000 0.00151 0.00125 2.01542 A14 1.77821 -0.00110 0.00000 -0.01977 -0.01942 1.75879 A15 1.57284 -0.00117 0.00000 -0.01205 -0.01177 1.56107 A16 1.69447 0.00240 0.00000 0.05231 0.05141 1.74589 A17 1.61291 -0.00280 0.00000 -0.03289 -0.03267 1.58024 A18 1.69465 0.00194 0.00000 0.03311 0.03346 1.72812 A19 2.09172 -0.00015 0.00000 -0.00347 -0.00320 2.08852 A20 2.11266 -0.00030 0.00000 -0.00582 -0.00773 2.10493 A21 2.03005 -0.00011 0.00000 -0.00895 -0.00895 2.02110 A22 2.12484 0.00546 0.00000 0.00672 0.00575 2.13059 A23 2.06967 -0.00312 0.00000 -0.00971 -0.01000 2.05967 A24 2.07046 -0.00289 0.00000 -0.00797 -0.00839 2.06207 A25 1.69458 0.00154 0.00000 0.04640 0.04533 1.73991 A26 1.75343 0.00003 0.00000 -0.00540 -0.00519 1.74824 A27 1.56759 -0.00182 0.00000 -0.01903 -0.01862 1.54897 A28 2.11071 0.00010 0.00000 -0.00184 -0.00186 2.10885 A29 2.09094 0.00002 0.00000 -0.00153 -0.00152 2.08942 A30 2.02773 -0.00007 0.00000 -0.00509 -0.00532 2.02241 D1 3.09815 0.00348 0.00000 0.05865 0.05891 -3.12613 D2 -0.27839 0.00059 0.00000 0.00802 0.00807 -0.27032 D3 0.31114 0.00362 0.00000 0.09166 0.09173 0.40288 D4 -3.06539 0.00073 0.00000 0.04103 0.04090 -3.02450 D5 -1.32210 0.00434 0.00000 0.07990 0.08036 -1.24174 D6 1.58454 0.00146 0.00000 0.02926 0.02952 1.61407 D7 0.01125 -0.00017 0.00000 -0.00361 -0.00335 0.00790 D8 -2.14163 -0.00075 0.00000 -0.01427 -0.01421 -2.15583 D9 2.10616 -0.00030 0.00000 -0.00469 -0.00473 2.10144 D10 2.16407 0.00056 0.00000 0.00791 0.00813 2.17221 D11 0.01119 -0.00002 0.00000 -0.00274 -0.00272 0.00847 D12 -2.02420 0.00043 0.00000 0.00683 0.00676 -2.01744 D13 -2.08348 0.00013 0.00000 -0.00161 -0.00136 -2.08484 D14 2.04682 -0.00045 0.00000 -0.01227 -0.01221 2.03461 D15 0.01142 0.00000 0.00000 -0.00269 -0.00273 0.00869 D16 -3.05714 -0.00446 0.00000 -0.08046 -0.08064 -3.13778 D17 -0.33971 -0.00334 0.00000 -0.08740 -0.08732 -0.42702 D18 1.31816 -0.00401 0.00000 -0.08050 -0.08066 1.23750 D19 0.31974 -0.00159 0.00000 -0.03013 -0.03018 0.28956 D20 3.03717 -0.00048 0.00000 -0.03707 -0.03686 3.00032 D21 -1.58815 -0.00115 0.00000 -0.03017 -0.03020 -1.61835 D22 0.01741 -0.00035 0.00000 -0.00696 -0.00758 0.00983 D23 -2.08531 -0.00002 0.00000 -0.00427 -0.00420 -2.08951 D24 2.15769 0.00033 0.00000 0.00644 0.00714 2.16483 D25 -2.14686 -0.00059 0.00000 -0.01116 -0.01166 -2.15852 D26 2.03360 -0.00026 0.00000 -0.00846 -0.00828 2.02532 D27 -0.00659 0.00009 0.00000 0.00225 0.00306 -0.00353 D28 2.11125 -0.00054 0.00000 -0.00780 -0.00853 2.10272 D29 0.00852 -0.00021 0.00000 -0.00510 -0.00515 0.00338 D30 -2.03166 0.00013 0.00000 0.00561 0.00619 -2.02547 D31 -1.35341 0.00509 0.00000 0.09618 0.09658 -1.25682 D32 1.58145 0.00169 0.00000 0.03372 0.03397 1.61542 D33 0.33792 0.00321 0.00000 0.08808 0.08808 0.42600 D34 -3.01042 -0.00019 0.00000 0.02561 0.02547 -2.98495 D35 3.13703 0.00130 0.00000 0.02436 0.02485 -3.12131 D36 -0.21131 -0.00210 0.00000 -0.03811 -0.03776 -0.24907 D37 1.33812 -0.00506 0.00000 -0.09359 -0.09368 1.24444 D38 -3.08220 -0.00397 0.00000 -0.06990 -0.07010 3.13089 D39 -0.30027 -0.00384 0.00000 -0.09821 -0.09811 -0.39838 D40 -1.59664 -0.00163 0.00000 -0.03090 -0.03080 -1.62745 D41 0.26622 -0.00054 0.00000 -0.00721 -0.00722 0.25900 D42 3.04815 -0.00041 0.00000 -0.03552 -0.03523 3.01292 Item Value Threshold Converged? Maximum Force 0.008354 0.000450 NO RMS Force 0.002291 0.000300 NO Maximum Displacement 0.127322 0.001800 NO RMS Displacement 0.047222 0.001200 NO Predicted change in Energy=-6.310719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553553 1.174239 2.281459 2 6 0 0.050989 0.006718 1.761599 3 1 0 1.392298 1.162580 2.949581 4 1 0 -0.069366 2.047596 2.325644 5 6 0 -1.013003 -0.003306 0.888353 6 1 0 0.657537 -0.879784 1.829807 7 1 0 -1.390569 -0.928182 0.497946 8 1 0 -1.709585 0.814040 0.894725 9 6 0 -0.046936 0.863015 -0.945035 10 6 0 1.233799 1.050405 -0.475482 11 1 0 -0.741452 1.682236 -0.936321 12 1 0 -0.264426 0.073820 -1.638475 13 6 0 1.541464 2.035431 0.429933 14 1 0 1.949329 0.261535 -0.630204 15 1 0 2.544447 2.157385 0.789861 16 1 0 0.904122 2.894977 0.518373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373291 0.000000 3 H 1.072389 2.132236 0.000000 4 H 1.073655 2.120805 1.819070 0.000000 5 C 2.404465 1.376495 3.375415 2.676276 0.000000 6 H 2.105661 1.076308 2.442339 3.056762 2.108377 7 H 3.373529 2.132826 4.257482 3.733807 1.072553 8 H 2.678538 2.121994 3.737057 2.501901 1.073928 9 C 3.296621 2.840546 4.162832 3.478660 2.246132 10 C 2.842322 2.737308 3.430563 3.246373 2.831691 11 H 3.505596 3.273238 4.463537 3.350463 2.498844 12 H 4.152817 3.415332 4.998039 4.432615 2.636508 13 C 2.268429 2.847898 2.670720 2.487698 3.300288 14 H 3.355444 3.064204 3.733233 4.000273 3.339396 15 H 2.674902 3.433216 2.642247 3.033595 4.163380 16 H 2.488435 3.258141 3.024944 2.220802 3.494610 6 7 8 9 10 6 H 0.000000 7 H 2.443550 0.000000 8 H 3.057235 1.815088 0.000000 9 C 3.351623 2.663819 2.480226 0.000000 10 C 3.061383 3.427781 3.255280 1.376909 0.000000 11 H 4.021514 3.048402 2.245835 1.074035 2.124429 12 H 3.713268 2.614670 3.008906 1.072842 2.133296 13 C 3.352529 4.169466 3.503876 2.405849 1.372847 14 H 3.003829 3.720627 4.002290 2.108547 1.076215 15 H 3.723749 5.009020 4.462326 3.376466 2.131735 16 H 4.003683 4.458987 3.362053 2.678608 2.121056 11 12 13 14 15 11 H 0.000000 12 H 1.818674 0.000000 13 C 2.683859 3.374532 0.000000 14 H 3.058170 2.439787 2.106408 0.000000 15 H 3.742005 4.257678 1.072565 2.442335 0.000000 16 H 2.508942 3.738505 1.073706 3.057238 1.818904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124514 -1.208467 -0.191885 2 6 0 1.371636 -0.011027 0.433414 3 1 0 1.306296 -2.138674 0.309799 4 1 0 1.095133 -1.251690 -1.264267 5 6 0 1.129720 1.195974 -0.182509 6 1 0 1.504596 -0.016028 1.501466 7 1 0 1.333925 2.118692 0.324701 8 1 0 1.123344 1.250035 -1.255057 9 6 0 -1.116358 1.209425 -0.190349 10 6 0 -1.365594 0.009260 0.436839 11 1 0 -1.122454 1.259865 -1.263182 12 1 0 -1.280675 2.137754 0.321700 13 6 0 -1.143858 -1.196251 -0.181453 14 1 0 -1.499069 0.015183 1.504729 15 1 0 -1.335809 -2.119561 0.329478 16 1 0 -1.125642 -1.249057 -1.253705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5293239 3.6044749 2.3327207 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3593644338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.599761737 A.U. after 13 cycles Convg = 0.2333D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004643228 0.000694360 -0.006831058 2 6 -0.004448316 0.001247507 0.009232087 3 1 0.000363623 0.000083062 -0.000204767 4 1 -0.000651138 -0.001268262 0.002580764 5 6 0.003735572 0.003622796 -0.011149564 6 1 -0.001155912 -0.000025991 0.001332783 7 1 0.000541789 -0.000170187 -0.000793140 8 1 -0.001071349 -0.001491666 0.002221515 9 6 -0.005867255 -0.008639894 0.009935260 10 6 0.003164116 0.008923712 -0.007831725 11 1 0.001162587 0.000143227 -0.001834032 12 1 0.000359439 0.000734609 -0.000771896 13 6 -0.002343099 -0.005139481 0.006104790 14 1 -0.000086482 0.000736756 -0.000339904 15 1 -0.000085958 -0.000265693 0.000416135 16 1 0.001739155 0.000815148 -0.002067248 ------------------------------------------------------------------- Cartesian Forces: Max 0.011149564 RMS 0.004058771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004263044 RMS 0.001249817 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08581 0.00610 0.01456 0.01527 0.01959 Eigenvalues --- 0.02005 0.03852 0.04241 0.05047 0.05173 Eigenvalues --- 0.05899 0.06030 0.06251 0.06459 0.06809 Eigenvalues --- 0.07368 0.07926 0.08078 0.08167 0.08459 Eigenvalues --- 0.08731 0.09284 0.11539 0.15027 0.15356 Eigenvalues --- 0.15407 0.18742 0.32198 0.34345 0.34413 Eigenvalues --- 0.34438 0.34439 0.34441 0.34444 0.34522 Eigenvalues --- 0.34565 0.34596 0.36289 0.38733 0.40672 Eigenvalues --- 0.40737 0.548521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R5 A3 R10 1 0.63429 -0.60209 0.14323 -0.13153 0.13019 A12 D19 D16 A16 D1 1 0.12838 0.11640 0.11494 0.10348 0.09671 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01950 -0.08987 0.00378 -0.08581 2 R2 -0.00081 0.00724 -0.00014 0.00610 3 R3 -0.00130 -0.00330 -0.00933 0.01456 4 R4 -0.63875 0.63429 -0.00147 0.01527 5 R5 -0.03600 0.14323 -0.00201 0.01959 6 R6 -0.00264 -0.00210 -0.00188 0.02005 7 R7 -0.00625 0.00816 -0.00032 0.03852 8 R8 -0.00529 -0.00424 0.00209 0.04241 9 R9 0.45650 -0.60209 0.00002 0.05047 10 R10 -0.04443 0.13019 -0.00039 0.05173 11 R11 -0.00549 -0.01060 -0.00066 0.05899 12 R12 -0.00599 -0.00231 0.00060 0.06030 13 R13 0.03125 -0.08428 -0.00048 0.06251 14 R14 -0.00266 -0.00157 0.00011 0.06459 15 R15 -0.00078 0.00485 -0.00042 0.06809 16 R16 -0.00129 -0.00379 -0.00053 0.07368 17 A1 -0.00098 0.01002 -0.00026 0.07926 18 A2 -0.02400 0.03059 0.00019 0.08078 19 A3 0.12446 -0.13153 0.00052 0.08167 20 A4 -0.01173 -0.00181 0.00093 0.08459 21 A5 -0.02971 0.05616 0.00012 0.08731 22 A6 -0.00354 -0.02340 0.00004 0.09284 23 A7 0.03513 0.02436 -0.00038 0.11539 24 A8 -0.01812 -0.00107 0.00031 0.15027 25 A9 -0.02289 -0.02354 0.00007 0.15356 26 A10 0.01683 -0.03656 -0.00007 0.15407 27 A11 0.02552 -0.01426 -0.00039 0.18742 28 A12 -0.10031 0.12838 0.00069 0.32198 29 A13 0.01260 -0.01160 -0.00034 0.34345 30 A14 -0.00321 -0.01704 0.00005 0.34413 31 A15 -0.02487 0.03660 -0.00015 0.34438 32 A16 -0.05373 0.10348 0.00005 0.34439 33 A17 0.08064 -0.03316 -0.00001 0.34441 34 A18 -0.04065 -0.00348 0.00011 0.34444 35 A19 0.07084 -0.02429 -0.00023 0.34522 36 A20 0.08374 -0.03249 -0.00019 0.34565 37 A21 -0.15123 0.02962 0.00001 0.34596 38 A22 0.01991 0.02446 -0.00145 0.36289 39 A23 -0.01106 -0.02176 -0.00062 0.38733 40 A24 -0.03030 -0.00350 -0.00067 0.40672 41 A25 0.14073 -0.08923 -0.00237 0.40737 42 A26 -0.02684 0.03330 0.00304 0.54852 43 A27 -0.01839 -0.02931 0.000001000.00000 44 A28 -0.00865 -0.00087 0.000001000.00000 45 A29 -0.01944 0.03450 0.000001000.00000 46 A30 -0.01039 -0.00011 0.000001000.00000 47 D1 -0.06164 0.09671 0.000001000.00000 48 D2 -0.08933 0.09173 0.000001000.00000 49 D3 0.05014 -0.01837 0.000001000.00000 50 D4 0.02245 -0.02334 0.000001000.00000 51 D5 -0.01315 0.07918 0.000001000.00000 52 D6 -0.04084 0.07420 0.000001000.00000 53 D7 -0.00239 -0.00499 0.000001000.00000 54 D8 -0.03102 0.01462 0.000001000.00000 55 D9 -0.01526 0.01816 0.000001000.00000 56 D10 0.02774 -0.01907 0.000001000.00000 57 D11 -0.00089 0.00054 0.000001000.00000 58 D12 0.01487 0.00408 0.000001000.00000 59 D13 0.01337 -0.02181 0.000001000.00000 60 D14 -0.01525 -0.00220 0.000001000.00000 61 D15 0.00050 0.00134 0.000001000.00000 62 D16 -0.16357 0.11494 0.000001000.00000 63 D17 -0.01522 -0.05285 0.000001000.00000 64 D18 -0.09699 0.06181 0.000001000.00000 65 D19 -0.13663 0.11640 0.000001000.00000 66 D20 0.01172 -0.05139 0.000001000.00000 67 D21 -0.07005 0.06327 0.000001000.00000 68 D22 -0.00575 -0.00780 0.000001000.00000 69 D23 -0.08897 0.01219 0.000001000.00000 70 D24 0.05371 -0.01159 0.000001000.00000 71 D25 0.01301 -0.00813 0.000001000.00000 72 D26 -0.07021 0.01186 0.000001000.00000 73 D27 0.07247 -0.01192 0.000001000.00000 74 D28 0.00555 -0.00246 0.000001000.00000 75 D29 -0.07767 0.01753 0.000001000.00000 76 D30 0.06500 -0.00625 0.000001000.00000 77 D31 0.14433 -0.02670 0.000001000.00000 78 D32 0.04774 -0.03096 0.000001000.00000 79 D33 0.22445 -0.01022 0.000001000.00000 80 D34 0.12786 -0.01448 0.000001000.00000 81 D35 0.19944 -0.08013 0.000001000.00000 82 D36 0.10285 -0.08438 0.000001000.00000 83 D37 -0.03400 -0.06968 0.000001000.00000 84 D38 0.02612 -0.09027 0.000001000.00000 85 D39 -0.09061 0.00947 0.000001000.00000 86 D40 0.05987 -0.06273 0.000001000.00000 87 D41 0.11999 -0.08332 0.000001000.00000 88 D42 0.00326 0.01642 0.000001000.00000 RFO step: Lambda0=1.665558664D-04 Lambda=-5.03382903D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03894109 RMS(Int)= 0.00157795 Iteration 2 RMS(Cart)= 0.00235018 RMS(Int)= 0.00065218 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00065217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59514 -0.00079 0.00000 0.00814 0.00820 2.60335 R2 2.02652 0.00016 0.00000 0.00063 0.00063 2.02715 R3 2.02891 -0.00055 0.00000 -0.00094 -0.00094 2.02798 R4 4.28671 -0.00056 0.00000 -0.19345 -0.19351 4.09320 R5 2.60120 0.00289 0.00000 0.00193 0.00187 2.60306 R6 2.03393 -0.00055 0.00000 0.00001 0.00001 2.03393 R7 2.02683 0.00024 0.00000 0.00042 0.00042 2.02725 R8 2.02943 -0.00043 0.00000 -0.00081 -0.00081 2.02862 R9 4.24457 -0.00426 0.00000 -0.12783 -0.12778 4.11680 R10 2.60198 0.00187 0.00000 0.00233 0.00242 2.60440 R11 2.02963 -0.00066 0.00000 -0.00058 -0.00058 2.02905 R12 2.02738 -0.00011 0.00000 0.00112 0.00112 2.02850 R13 2.59431 -0.00042 0.00000 0.00903 0.00895 2.60325 R14 2.03375 -0.00055 0.00000 0.00019 0.00019 2.03395 R15 2.02685 0.00003 0.00000 0.00045 0.00045 2.02730 R16 2.02901 -0.00055 0.00000 -0.00120 -0.00120 2.02781 A1 2.10927 -0.00010 0.00000 -0.00972 -0.01110 2.09817 A2 2.08842 -0.00027 0.00000 -0.00992 -0.01169 2.07673 A3 1.74483 0.00046 0.00000 0.06061 0.05990 1.80473 A4 2.02304 -0.00019 0.00000 -0.01232 -0.01319 2.00985 A5 1.74368 0.00061 0.00000 0.00338 0.00393 1.74761 A6 1.54824 0.00040 0.00000 0.01922 0.01946 1.56770 A7 2.12847 0.00161 0.00000 -0.00592 -0.00691 2.12157 A8 2.06010 -0.00098 0.00000 -0.00518 -0.00568 2.05442 A9 2.05987 -0.00105 0.00000 -0.00539 -0.00600 2.05388 A10 2.10517 -0.00022 0.00000 -0.00891 -0.00917 2.09600 A11 2.08526 -0.00037 0.00000 -0.00738 -0.00833 2.07693 A12 1.75438 0.00107 0.00000 0.04268 0.04186 1.79625 A13 2.01542 0.00000 0.00000 -0.00635 -0.00672 2.00870 A14 1.75879 -0.00022 0.00000 -0.00534 -0.00492 1.75387 A15 1.56107 0.00055 0.00000 0.01604 0.01641 1.57748 A16 1.74589 0.00138 0.00000 0.05452 0.05371 1.79960 A17 1.58024 -0.00037 0.00000 -0.00249 -0.00202 1.57822 A18 1.72812 0.00111 0.00000 0.03601 0.03630 1.76442 A19 2.08852 -0.00038 0.00000 -0.00993 -0.01092 2.07760 A20 2.10493 -0.00037 0.00000 -0.01059 -0.01312 2.09181 A21 2.02110 -0.00010 0.00000 -0.01498 -0.01594 2.00516 A22 2.13059 0.00160 0.00000 -0.00571 -0.00722 2.12337 A23 2.05967 -0.00103 0.00000 -0.00610 -0.00691 2.05276 A24 2.06207 -0.00104 0.00000 -0.00741 -0.00824 2.05383 A25 1.73991 0.00096 0.00000 0.06151 0.06059 1.80050 A26 1.74824 0.00036 0.00000 0.00479 0.00525 1.75349 A27 1.54897 0.00017 0.00000 0.01547 0.01596 1.56493 A28 2.10885 -0.00023 0.00000 -0.01026 -0.01148 2.09737 A29 2.08942 -0.00021 0.00000 -0.00979 -0.01158 2.07784 A30 2.02241 -0.00012 0.00000 -0.01141 -0.01227 2.01014 D1 -3.12613 0.00157 0.00000 0.05525 0.05585 -3.07028 D2 -0.27032 -0.00027 0.00000 -0.01190 -0.01145 -0.28176 D3 0.40288 0.00328 0.00000 0.15297 0.15265 0.55552 D4 -3.02450 0.00143 0.00000 0.08582 0.08535 -2.93915 D5 -1.24174 0.00259 0.00000 0.09722 0.09773 -1.14401 D6 1.61407 0.00075 0.00000 0.03007 0.03043 1.64450 D7 0.00790 -0.00007 0.00000 -0.00384 -0.00363 0.00427 D8 -2.15583 -0.00026 0.00000 -0.01483 -0.01486 -2.17069 D9 2.10144 -0.00018 0.00000 -0.00644 -0.00585 2.09558 D10 2.17221 0.00018 0.00000 0.00686 0.00709 2.17930 D11 0.00847 -0.00001 0.00000 -0.00413 -0.00413 0.00434 D12 -2.01744 0.00006 0.00000 0.00425 0.00487 -2.01257 D13 -2.08484 0.00010 0.00000 -0.00194 -0.00236 -2.08720 D14 2.03461 -0.00009 0.00000 -0.01293 -0.01358 2.02103 D15 0.00869 -0.00002 0.00000 -0.00454 -0.00457 0.00412 D16 -3.13778 -0.00166 0.00000 -0.08098 -0.08130 3.06411 D17 -0.42702 -0.00321 0.00000 -0.14236 -0.14211 -0.56913 D18 1.23750 -0.00203 0.00000 -0.10034 -0.10046 1.13704 D19 0.28956 0.00018 0.00000 -0.01387 -0.01407 0.27549 D20 3.00032 -0.00137 0.00000 -0.07526 -0.07488 2.92543 D21 -1.61835 -0.00020 0.00000 -0.03323 -0.03323 -1.65158 D22 0.00983 -0.00018 0.00000 -0.00747 -0.00810 0.00174 D23 -2.08951 0.00012 0.00000 -0.00303 -0.00328 -2.09279 D24 2.16483 0.00020 0.00000 0.00946 0.00993 2.17476 D25 -2.15852 -0.00025 0.00000 -0.01119 -0.01172 -2.17023 D26 2.02532 0.00006 0.00000 -0.00675 -0.00690 2.01842 D27 -0.00353 0.00013 0.00000 0.00574 0.00631 0.00279 D28 2.10272 -0.00035 0.00000 -0.00758 -0.00782 2.09490 D29 0.00338 -0.00004 0.00000 -0.00314 -0.00301 0.00037 D30 -2.02547 0.00003 0.00000 0.00935 0.01020 -2.01527 D31 -1.25682 0.00278 0.00000 0.11699 0.11721 -1.13962 D32 1.61542 0.00060 0.00000 0.03366 0.03376 1.64918 D33 0.42600 0.00307 0.00000 0.14400 0.14363 0.56963 D34 -2.98495 0.00089 0.00000 0.06067 0.06018 -2.92477 D35 -3.12131 0.00064 0.00000 0.04040 0.04109 -3.08022 D36 -0.24907 -0.00154 0.00000 -0.04293 -0.04236 -0.29143 D37 1.24444 -0.00274 0.00000 -0.10680 -0.10702 1.13742 D38 3.13089 -0.00174 0.00000 -0.06274 -0.06323 3.06766 D39 -0.39838 -0.00345 0.00000 -0.15879 -0.15831 -0.55668 D40 -1.62745 -0.00055 0.00000 -0.02356 -0.02372 -1.65117 D41 0.25900 0.00045 0.00000 0.02051 0.02007 0.27907 D42 3.01292 -0.00126 0.00000 -0.07554 -0.07501 2.93791 Item Value Threshold Converged? Maximum Force 0.004263 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.131850 0.001800 NO RMS Displacement 0.038984 0.001200 NO Predicted change in Energy=-3.039385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580692 1.189283 2.238969 2 6 0 0.023729 0.013170 1.786843 3 1 0 1.420025 1.167510 2.906637 4 1 0 -0.037755 2.063274 2.311991 5 6 0 -1.000083 0.007856 0.865301 6 1 0 0.599600 -0.889111 1.899579 7 1 0 -1.368444 -0.921404 0.475903 8 1 0 -1.711065 0.812131 0.872628 9 6 0 -0.057445 0.837934 -0.914680 10 6 0 1.235178 1.077504 -0.500989 11 1 0 -0.761774 1.648357 -0.919500 12 1 0 -0.254057 0.064289 -1.632371 13 6 0 1.522221 2.011544 0.470046 14 1 0 1.970274 0.315514 -0.694547 15 1 0 2.528392 2.131108 0.822504 16 1 0 0.902713 2.883745 0.553448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377631 0.000000 3 H 1.072722 2.129808 0.000000 4 H 1.073158 2.117188 1.811386 0.000000 5 C 2.404492 1.377483 3.371760 2.691417 0.000000 6 H 2.106006 1.076312 2.432478 3.048422 2.105532 7 H 3.370836 2.128412 4.248245 3.748367 1.072775 8 H 2.694676 2.117460 3.750627 2.537142 1.073502 9 C 3.236691 2.825784 4.110231 3.451558 2.178516 10 C 2.819258 2.799034 3.413822 3.241135 2.829715 11 H 3.462498 3.258089 4.430663 3.337498 2.435888 12 H 4.117000 3.430860 4.962079 4.427269 2.607318 13 C 2.166029 2.823638 2.580661 2.414324 3.245460 14 H 3.361537 3.168240 3.741283 4.015734 3.369095 15 H 2.585913 3.418910 2.549629 2.967875 4.118272 16 H 2.411614 3.245624 2.958137 2.156416 3.462459 6 7 8 9 10 6 H 0.000000 7 H 2.429216 0.000000 8 H 3.047625 1.811056 0.000000 9 C 3.366667 2.597635 2.435076 0.000000 10 C 3.167690 3.424733 3.261532 1.378190 0.000000 11 H 4.029800 2.986448 2.193662 1.073726 2.118688 12 H 3.756643 2.580362 2.992851 1.073434 2.127075 13 C 3.362824 4.118029 3.472002 2.406278 1.377582 14 H 3.171649 3.747927 4.031739 2.105475 1.076318 15 H 3.741931 4.962186 4.440181 3.372931 2.129347 16 H 4.017261 4.432079 3.350417 2.694929 2.117752 11 12 13 14 15 11 H 0.000000 12 H 1.809760 0.000000 13 C 2.698032 3.371516 0.000000 14 H 3.048140 2.426989 2.105598 0.000000 15 H 3.754040 4.247372 1.072801 2.430909 0.000000 16 H 2.542887 3.750366 1.073071 3.048440 1.811543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067317 -1.213330 -0.180075 2 6 0 1.399581 -0.016890 0.416582 3 1 0 1.247164 -2.139490 0.330432 4 1 0 1.062090 -1.276474 -1.251361 5 6 0 1.105645 1.190854 -0.177061 6 1 0 1.585068 -0.020846 1.476783 7 1 0 1.310498 2.108273 0.339877 8 1 0 1.114808 1.260118 -1.248286 9 6 0 -1.072736 1.214908 -0.179547 10 6 0 -1.399266 0.015361 0.415325 11 1 0 -1.078722 1.283958 -1.251034 12 1 0 -1.269697 2.136914 0.333651 13 6 0 -1.098597 -1.191230 -0.177524 14 1 0 -1.586334 0.018719 1.475256 15 1 0 -1.302290 -2.110331 0.336931 16 1 0 -1.094252 -1.258880 -1.248451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5557152 3.6910318 2.3591825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3994870030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602486187 A.U. after 12 cycles Convg = 0.3973D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003022323 0.003174622 -0.001776389 2 6 0.000777490 -0.001563940 -0.000277843 3 1 -0.000229849 -0.000286943 0.001159725 4 1 -0.000676259 -0.000194660 0.001779609 5 6 0.000039669 0.000795603 -0.003949437 6 1 0.000028841 0.000120669 -0.000012028 7 1 -0.000578664 -0.000545451 0.000323181 8 1 -0.000580106 -0.000208435 0.000125664 9 6 -0.002244646 -0.001246560 0.000437060 10 6 0.000183693 -0.001574755 -0.000472752 11 1 -0.000012876 0.000167519 -0.000340164 12 1 -0.000264224 -0.000290485 0.000069531 13 6 -0.001088420 -0.000247930 0.004861813 14 1 0.000023038 0.000120508 -0.000014580 15 1 0.000666193 0.000529757 -0.000572416 16 1 0.000933796 0.001250482 -0.001340975 ------------------------------------------------------------------- Cartesian Forces: Max 0.004861813 RMS 0.001354214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003154142 RMS 0.000868253 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08590 0.00605 0.01422 0.01472 0.01980 Eigenvalues --- 0.02046 0.04062 0.04315 0.04837 0.05205 Eigenvalues --- 0.05857 0.06336 0.06361 0.06495 0.06576 Eigenvalues --- 0.07288 0.07923 0.08224 0.08278 0.08548 Eigenvalues --- 0.08698 0.09718 0.11898 0.15036 0.15058 Eigenvalues --- 0.15825 0.19168 0.32050 0.34345 0.34415 Eigenvalues --- 0.34438 0.34439 0.34441 0.34444 0.34521 Eigenvalues --- 0.34565 0.34596 0.36213 0.38723 0.40686 Eigenvalues --- 0.40743 0.543861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R5 R10 A3 1 0.63389 -0.60680 0.14282 0.13018 -0.13005 A12 D19 D16 A16 D1 1 0.12791 0.11392 0.10948 0.10385 0.09830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01841 -0.09027 0.00077 -0.08590 2 R2 -0.00033 0.00709 -0.00015 0.00605 3 R3 -0.00096 -0.00351 -0.00046 0.01422 4 R4 -0.63040 0.63389 -0.00217 0.01472 5 R5 -0.03281 0.14282 -0.00049 0.01980 6 R6 -0.00228 -0.00210 -0.00024 0.02046 7 R7 -0.00568 0.00800 0.00013 0.04062 8 R8 -0.00487 -0.00441 -0.00142 0.04315 9 R9 0.44821 -0.60680 -0.00058 0.04837 10 R10 -0.04228 0.13018 0.00051 0.05205 11 R11 -0.00506 -0.01068 -0.00036 0.05857 12 R12 -0.00536 -0.00228 0.00056 0.06336 13 R13 0.03241 -0.08467 0.00009 0.06361 14 R14 -0.00228 -0.00157 0.00081 0.06495 15 R15 -0.00032 0.00474 -0.00133 0.06576 16 R16 -0.00097 -0.00401 0.00266 0.07288 17 A1 -0.00541 0.01334 0.00037 0.07923 18 A2 -0.02978 0.03466 -0.00057 0.08224 19 A3 0.12307 -0.13005 0.00121 0.08278 20 A4 -0.01408 0.00021 0.00076 0.08548 21 A5 -0.02525 0.05541 0.00018 0.08698 22 A6 0.00066 -0.02396 0.00009 0.09718 23 A7 0.02980 0.02248 0.00157 0.11898 24 A8 -0.01459 0.00049 -0.00012 0.15036 25 A9 -0.02324 -0.02427 -0.00003 0.15058 26 A10 0.01567 -0.03955 -0.00008 0.15825 27 A11 0.03133 -0.01816 -0.00050 0.19168 28 A12 -0.10039 0.12791 0.00072 0.32050 29 A13 0.01290 -0.01429 0.00053 0.34345 30 A14 -0.00029 -0.01453 0.00094 0.34415 31 A15 -0.02154 0.03621 0.00002 0.34438 32 A16 -0.04828 0.10385 0.00000 0.34439 33 A17 0.08395 -0.03397 0.00001 0.34441 34 A18 -0.04103 -0.00091 -0.00024 0.34444 35 A19 0.07296 -0.02506 -0.00014 0.34521 36 A20 0.08884 -0.03628 0.00026 0.34565 37 A21 -0.16357 0.02636 -0.00002 0.34596 38 A22 0.00764 0.02237 0.00081 0.36213 39 A23 -0.00860 -0.02239 -0.00036 0.38723 40 A24 -0.02961 -0.00225 0.00118 0.40686 41 A25 0.14250 -0.08748 -0.00014 0.40743 42 A26 -0.02219 0.03258 0.00621 0.54386 43 A27 -0.01681 -0.03012 0.000001000.00000 44 A28 -0.01390 0.00213 0.000001000.00000 45 A29 -0.02559 0.03772 0.000001000.00000 46 A30 -0.01232 0.00151 0.000001000.00000 47 D1 -0.06042 0.09830 0.000001000.00000 48 D2 -0.09107 0.08908 0.000001000.00000 49 D3 0.05687 -0.01274 0.000001000.00000 50 D4 0.02623 -0.02197 0.000001000.00000 51 D5 -0.00717 0.08150 0.000001000.00000 52 D6 -0.03781 0.07228 0.000001000.00000 53 D7 -0.00186 -0.00577 0.000001000.00000 54 D8 -0.03246 0.01224 0.000001000.00000 55 D9 -0.01468 0.01411 0.000001000.00000 56 D10 0.02875 -0.01789 0.000001000.00000 57 D11 -0.00185 0.00011 0.000001000.00000 58 D12 0.01593 0.00199 0.000001000.00000 59 D13 0.01246 -0.01785 0.000001000.00000 60 D14 -0.01814 0.00016 0.000001000.00000 61 D15 -0.00036 0.00203 0.000001000.00000 62 D16 -0.16181 0.10948 0.000001000.00000 63 D17 -0.02285 -0.05708 0.000001000.00000 64 D18 -0.09803 0.05577 0.000001000.00000 65 D19 -0.13285 0.11392 0.000001000.00000 66 D20 0.00612 -0.05264 0.000001000.00000 67 D21 -0.06906 0.06020 0.000001000.00000 68 D22 -0.00633 -0.01064 0.000001000.00000 69 D23 -0.09799 0.00976 0.000001000.00000 70 D24 0.05516 -0.00964 0.000001000.00000 71 D25 0.01496 -0.01029 0.000001000.00000 72 D26 -0.07670 0.01011 0.000001000.00000 73 D27 0.07645 -0.00929 0.000001000.00000 74 D28 0.00630 -0.00185 0.000001000.00000 75 D29 -0.08537 0.01855 0.000001000.00000 76 D30 0.06779 -0.00085 0.000001000.00000 77 D31 0.14860 -0.01929 0.000001000.00000 78 D32 0.04478 -0.02737 0.000001000.00000 79 D33 0.24232 -0.00582 0.000001000.00000 80 D34 0.13850 -0.01389 0.000001000.00000 81 D35 0.19184 -0.07432 0.000001000.00000 82 D36 0.08802 -0.08239 0.000001000.00000 83 D37 -0.04381 -0.07173 0.000001000.00000 84 D38 0.02300 -0.09209 0.000001000.00000 85 D39 -0.10000 0.00393 0.000001000.00000 86 D40 0.05601 -0.05978 0.000001000.00000 87 D41 0.12282 -0.08014 0.000001000.00000 88 D42 -0.00019 0.01589 0.000001000.00000 RFO step: Lambda0=6.973993878D-06 Lambda=-6.69793562D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01329681 RMS(Int)= 0.00016156 Iteration 2 RMS(Cart)= 0.00011495 RMS(Int)= 0.00010565 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60335 0.00309 0.00000 0.00956 0.00956 2.61291 R2 2.02715 0.00055 0.00000 0.00216 0.00216 2.02931 R3 2.02798 0.00035 0.00000 0.00132 0.00132 2.02929 R4 4.09320 -0.00112 0.00000 -0.08794 -0.08795 4.00525 R5 2.60306 0.00268 0.00000 0.00618 0.00616 2.60923 R6 2.03393 -0.00009 0.00000 -0.00027 -0.00027 2.03366 R7 2.02725 0.00055 0.00000 0.00219 0.00219 2.02944 R8 2.02862 0.00023 0.00000 0.00092 0.00092 2.02954 R9 4.11680 -0.00230 0.00000 -0.08094 -0.08093 4.03587 R10 2.60440 0.00201 0.00000 0.00390 0.00391 2.60832 R11 2.02905 0.00014 0.00000 0.00086 0.00086 2.02991 R12 2.02850 0.00021 0.00000 0.00132 0.00132 2.02981 R13 2.60325 0.00315 0.00000 0.01041 0.01040 2.61366 R14 2.03395 -0.00007 0.00000 -0.00013 -0.00013 2.03382 R15 2.02730 0.00050 0.00000 0.00202 0.00202 2.02932 R16 2.02781 0.00037 0.00000 0.00133 0.00133 2.02914 A1 2.09817 -0.00019 0.00000 -0.00757 -0.00777 2.09040 A2 2.07673 -0.00008 0.00000 -0.00379 -0.00404 2.07269 A3 1.80473 -0.00116 0.00000 0.00213 0.00211 1.80684 A4 2.00985 -0.00033 0.00000 -0.00828 -0.00877 2.00108 A5 1.74761 0.00100 0.00000 0.01558 0.01565 1.76326 A6 1.56770 0.00154 0.00000 0.02527 0.02526 1.59296 A7 2.12157 0.00184 0.00000 0.00185 0.00183 2.12340 A8 2.05442 -0.00080 0.00000 -0.00213 -0.00213 2.05229 A9 2.05388 -0.00089 0.00000 -0.00206 -0.00207 2.05181 A10 2.09600 -0.00007 0.00000 -0.00523 -0.00531 2.09069 A11 2.07693 0.00009 0.00000 -0.00072 -0.00082 2.07611 A12 1.79625 -0.00042 0.00000 0.00469 0.00467 1.80091 A13 2.00870 -0.00024 0.00000 -0.00531 -0.00544 2.00326 A14 1.75387 0.00021 0.00000 0.00849 0.00853 1.76240 A15 1.57748 0.00071 0.00000 0.01090 0.01090 1.58838 A16 1.79960 -0.00075 0.00000 0.00320 0.00320 1.80280 A17 1.57822 0.00071 0.00000 0.00837 0.00835 1.58657 A18 1.76442 -0.00017 0.00000 0.00324 0.00325 1.76766 A19 2.07760 0.00007 0.00000 -0.00093 -0.00098 2.07662 A20 2.09181 0.00020 0.00000 -0.00165 -0.00168 2.09013 A21 2.00516 -0.00015 0.00000 -0.00464 -0.00468 2.00048 A22 2.12337 0.00185 0.00000 0.00079 0.00075 2.12411 A23 2.05276 -0.00081 0.00000 -0.00086 -0.00085 2.05191 A24 2.05383 -0.00090 0.00000 -0.00236 -0.00236 2.05147 A25 1.80050 -0.00062 0.00000 0.00762 0.00761 1.80811 A26 1.75349 0.00048 0.00000 0.01248 0.01255 1.76604 A27 1.56493 0.00163 0.00000 0.02641 0.02643 1.59136 A28 2.09737 -0.00018 0.00000 -0.00815 -0.00839 2.08898 A29 2.07784 -0.00017 0.00000 -0.00472 -0.00513 2.07272 A30 2.01014 -0.00031 0.00000 -0.00845 -0.00893 2.00120 D1 -3.07028 -0.00065 0.00000 -0.00627 -0.00617 -3.07645 D2 -0.28176 -0.00037 0.00000 -0.01419 -0.01411 -0.29587 D3 0.55552 0.00080 0.00000 0.04116 0.04109 0.59661 D4 -2.93915 0.00108 0.00000 0.03323 0.03315 -2.90600 D5 -1.14401 -0.00031 0.00000 0.01114 0.01117 -1.13284 D6 1.64450 -0.00003 0.00000 0.00322 0.00323 1.64773 D7 0.00427 0.00000 0.00000 -0.00355 -0.00355 0.00071 D8 -2.17069 0.00024 0.00000 -0.00269 -0.00261 -2.17330 D9 2.09558 0.00018 0.00000 -0.00043 -0.00041 2.09518 D10 2.17930 -0.00024 0.00000 -0.00461 -0.00471 2.17458 D11 0.00434 0.00000 0.00000 -0.00375 -0.00377 0.00057 D12 -2.01257 -0.00006 0.00000 -0.00149 -0.00157 -2.01414 D13 -2.08720 -0.00019 0.00000 -0.00680 -0.00678 -2.09398 D14 2.02103 0.00005 0.00000 -0.00595 -0.00584 2.01520 D15 0.00412 0.00000 0.00000 -0.00368 -0.00364 0.00049 D16 3.06411 0.00063 0.00000 0.00502 0.00498 3.06909 D17 -0.56913 0.00008 0.00000 -0.02189 -0.02187 -0.59101 D18 1.13704 0.00070 0.00000 -0.00644 -0.00644 1.13060 D19 0.27549 0.00033 0.00000 0.01296 0.01293 0.28842 D20 2.92543 -0.00021 0.00000 -0.01395 -0.01392 2.91151 D21 -1.65158 0.00040 0.00000 0.00150 0.00151 -1.65007 D22 0.00174 0.00003 0.00000 -0.00358 -0.00358 -0.00184 D23 -2.09279 -0.00013 0.00000 -0.00535 -0.00536 -2.09815 D24 2.17476 -0.00012 0.00000 -0.00277 -0.00278 2.17198 D25 -2.17023 0.00018 0.00000 -0.00308 -0.00307 -2.17330 D26 2.01842 0.00002 0.00000 -0.00485 -0.00485 2.01357 D27 0.00279 0.00003 0.00000 -0.00228 -0.00227 0.00052 D28 2.09490 0.00025 0.00000 -0.00074 -0.00074 2.09415 D29 0.00037 0.00009 0.00000 -0.00252 -0.00252 -0.00215 D30 -2.01527 0.00010 0.00000 0.00006 0.00005 -2.01521 D31 -1.13962 -0.00055 0.00000 0.01375 0.01376 -1.12585 D32 1.64918 -0.00033 0.00000 0.00547 0.00548 1.65465 D33 0.56963 -0.00013 0.00000 0.02527 0.02527 0.59489 D34 -2.92477 0.00009 0.00000 0.01699 0.01698 -2.90778 D35 -3.08022 0.00010 0.00000 0.00824 0.00825 -3.07197 D36 -0.29143 0.00032 0.00000 -0.00004 -0.00003 -0.29146 D37 1.13742 0.00061 0.00000 -0.00814 -0.00814 1.12928 D38 3.06766 0.00068 0.00000 0.00902 0.00892 3.07658 D39 -0.55668 -0.00091 0.00000 -0.04245 -0.04235 -0.59903 D40 -1.65117 0.00037 0.00000 -0.00015 -0.00015 -1.65131 D41 0.27907 0.00045 0.00000 0.01701 0.01691 0.29599 D42 2.93791 -0.00115 0.00000 -0.03446 -0.03435 2.90356 Item Value Threshold Converged? Maximum Force 0.003154 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.041589 0.001800 NO RMS Displacement 0.013289 0.001200 NO Predicted change in Energy=-3.384460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594380 1.199596 2.224666 2 6 0 0.029173 0.021195 1.773288 3 1 0 1.427300 1.166429 2.901670 4 1 0 -0.030724 2.066892 2.325705 5 6 0 -0.992536 0.016591 0.844554 6 1 0 0.602739 -0.882256 1.887031 7 1 0 -1.364175 -0.916702 0.464847 8 1 0 -1.710568 0.815158 0.857581 9 6 0 -0.067256 0.826538 -0.901592 10 6 0 1.226817 1.073113 -0.489650 11 1 0 -0.771330 1.637608 -0.919192 12 1 0 -0.259496 0.051449 -1.619950 13 6 0 1.512046 2.004688 0.492054 14 1 0 1.964902 0.314705 -0.685511 15 1 0 2.523734 2.128099 0.830373 16 1 0 0.907194 2.889600 0.555887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382690 0.000000 3 H 1.073867 2.130626 0.000000 4 H 1.073855 2.119818 1.807872 0.000000 5 C 2.412988 1.380745 3.377789 2.706034 0.000000 6 H 2.109070 1.076169 2.430329 3.048144 2.107032 7 H 3.378109 2.129104 4.250867 3.760680 1.073931 8 H 2.707305 2.120282 3.761370 2.558144 1.073988 9 C 3.217207 2.795149 4.100490 3.457637 2.135692 10 C 2.789889 2.767991 3.398522 3.239634 2.796760 11 H 3.455555 3.240840 4.433392 3.355911 2.405707 12 H 4.102246 3.405629 4.953131 4.436501 2.571447 13 C 2.119487 2.788318 2.552667 2.397140 3.217097 14 H 3.336239 3.143070 3.725898 4.014984 3.343113 15 H 2.555107 3.398672 2.533229 2.960577 4.101563 16 H 2.395576 3.237396 2.956776 2.165362 3.456368 6 7 8 9 10 6 H 0.000000 7 H 2.427456 0.000000 8 H 3.048339 1.809300 0.000000 9 C 3.338455 2.566717 2.407342 0.000000 10 C 3.140311 3.403479 3.241883 1.380261 0.000000 11 H 4.014059 2.965051 2.171524 1.074181 2.120319 12 H 3.730171 2.550296 2.971030 1.074131 2.128498 13 C 3.332754 4.099745 3.454538 2.413397 1.383087 14 H 3.147408 3.731278 4.017544 2.106734 1.076249 15 H 3.724109 4.951793 4.433268 3.377424 2.130129 16 H 4.011425 4.433434 3.353656 2.707401 2.120125 11 12 13 14 15 11 H 0.000000 12 H 1.808019 0.000000 13 C 2.709275 3.378471 0.000000 14 H 3.048219 2.427020 2.108976 0.000000 15 H 3.762845 4.250051 1.073873 2.428703 0.000000 16 H 2.561403 3.761719 1.073773 3.047933 1.807879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062075 -1.205102 -0.177567 2 6 0 1.383342 0.002093 0.415139 3 1 0 1.268674 -2.124054 0.338218 4 1 0 1.086414 -1.277387 -1.248710 5 6 0 1.066641 1.207882 -0.178351 6 1 0 1.570742 0.002749 1.474865 7 1 0 1.270054 2.126813 0.338871 8 1 0 1.085154 1.280757 -1.249703 9 6 0 -1.069049 1.205030 -0.177803 10 6 0 -1.384645 -0.001736 0.413158 11 1 0 -1.086369 1.280180 -1.249212 12 1 0 -1.280239 2.122893 0.338611 13 6 0 -1.057410 -1.208338 -0.178415 14 1 0 -1.576660 -0.002589 1.472140 15 1 0 -1.264553 -2.127129 0.337451 16 1 0 -1.078944 -1.281212 -1.249496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344163 3.7914456 2.3926023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1907442055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602741729 A.U. after 12 cycles Convg = 0.3810D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001027258 0.000858500 -0.001359981 2 6 -0.003017808 -0.001352853 0.001342226 3 1 -0.000287676 -0.000394735 0.000383935 4 1 -0.000543152 -0.000191558 0.000905687 5 6 0.000743172 -0.000746827 0.002218222 6 1 0.000412538 0.000131476 -0.000510920 7 1 -0.000010902 -0.000024991 0.000285468 8 1 -0.000155028 -0.000147493 0.000338263 9 6 0.001611761 0.001045179 -0.001369654 10 6 0.000074527 0.000970631 -0.002873037 11 1 0.000328148 0.000164001 -0.000158972 12 1 0.000196867 -0.000032401 0.000211785 13 6 -0.000702908 -0.000639840 0.001274407 14 1 -0.000197421 -0.000365955 0.000541054 15 1 0.000180152 0.000063288 -0.000409428 16 1 0.000340471 0.000663577 -0.000819055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017808 RMS 0.000958268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003126415 RMS 0.000509980 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08771 0.00567 0.00970 0.01413 0.01971 Eigenvalues --- 0.02049 0.04107 0.04755 0.05245 0.05429 Eigenvalues --- 0.06096 0.06307 0.06413 0.06554 0.07029 Eigenvalues --- 0.07161 0.07908 0.08199 0.08240 0.08531 Eigenvalues --- 0.08678 0.09782 0.11989 0.15001 0.15028 Eigenvalues --- 0.15916 0.19250 0.32032 0.34346 0.34414 Eigenvalues --- 0.34438 0.34439 0.34441 0.34445 0.34522 Eigenvalues --- 0.34565 0.34596 0.36200 0.38616 0.40705 Eigenvalues --- 0.40717 0.544651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R5 A3 R10 1 0.67390 -0.56098 0.14174 -0.13331 0.12880 A12 D16 D19 D2 A16 1 0.12103 0.10681 0.10121 0.09722 0.09713 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01898 -0.09294 -0.00169 -0.08771 2 R2 -0.00007 0.00629 -0.00035 0.00567 3 R3 -0.00077 -0.00411 -0.00075 0.00970 4 R4 -0.63171 0.67390 0.00002 0.01413 5 R5 -0.03176 0.14174 0.00014 0.01971 6 R6 -0.00222 -0.00206 -0.00009 0.02049 7 R7 -0.00540 0.00735 -0.00008 0.04107 8 R8 -0.00469 -0.00453 -0.00043 0.04755 9 R9 0.44302 -0.56098 0.00002 0.05245 10 R10 -0.04175 0.12880 0.00131 0.05429 11 R11 -0.00489 -0.01070 0.00159 0.06096 12 R12 -0.00515 -0.00261 0.00045 0.06307 13 R13 0.03333 -0.08777 0.00078 0.06413 14 R14 -0.00221 -0.00155 0.00005 0.06554 15 R15 -0.00007 0.00395 -0.00020 0.07029 16 R16 -0.00078 -0.00467 0.00276 0.07161 17 A1 -0.00761 0.02067 0.00047 0.07908 18 A2 -0.03291 0.03936 0.00027 0.08199 19 A3 0.12174 -0.13331 0.00077 0.08240 20 A4 -0.01522 0.00671 0.00109 0.08531 21 A5 -0.02266 0.04547 0.00050 0.08678 22 A6 0.00311 -0.03841 0.00007 0.09782 23 A7 0.02874 0.02415 -0.00034 0.11989 24 A8 -0.01386 0.00128 0.00003 0.15001 25 A9 -0.02300 -0.02359 -0.00002 0.15028 26 A10 0.01607 -0.03651 -0.00002 0.15916 27 A11 0.03304 -0.01806 0.00005 0.19250 28 A12 -0.10086 0.12103 -0.00012 0.32032 29 A13 0.01310 -0.01159 -0.00006 0.34346 30 A14 0.00067 -0.01952 0.00009 0.34414 31 A15 -0.02011 0.02849 0.00004 0.34438 32 A16 -0.04694 0.09713 -0.00004 0.34439 33 A17 0.08554 -0.03847 -0.00001 0.34441 34 A18 -0.04217 -0.00364 -0.00025 0.34445 35 A19 0.07378 -0.02354 -0.00025 0.34522 36 A20 0.08962 -0.03394 -0.00005 0.34565 37 A21 -0.16612 0.02840 0.00002 0.34596 38 A22 0.00619 0.02367 0.00002 0.36200 39 A23 -0.00816 -0.02183 0.00012 0.38616 40 A24 -0.02951 -0.00103 0.00112 0.40705 41 A25 0.14211 -0.09363 0.00104 0.40717 42 A26 -0.01980 0.02437 -0.00122 0.54465 43 A27 -0.01445 -0.04546 0.000001000.00000 44 A28 -0.01682 0.00964 0.000001000.00000 45 A29 -0.02916 0.04265 0.000001000.00000 46 A30 -0.01335 0.00838 0.000001000.00000 47 D1 -0.06129 0.09651 0.000001000.00000 48 D2 -0.09175 0.09722 0.000001000.00000 49 D3 0.05810 -0.04295 0.000001000.00000 50 D4 0.02764 -0.04225 0.000001000.00000 51 D5 -0.00702 0.06884 0.000001000.00000 52 D6 -0.03748 0.06955 0.000001000.00000 53 D7 -0.00253 -0.00282 0.000001000.00000 54 D8 -0.03322 0.01413 0.000001000.00000 55 D9 -0.01390 0.01308 0.000001000.00000 56 D10 0.02838 -0.01423 0.000001000.00000 57 D11 -0.00231 0.00271 0.000001000.00000 58 D12 0.01701 0.00167 0.000001000.00000 59 D13 0.01081 -0.01072 0.000001000.00000 60 D14 -0.01987 0.00623 0.000001000.00000 61 D15 -0.00055 0.00518 0.000001000.00000 62 D16 -0.15920 0.10681 0.000001000.00000 63 D17 -0.02334 -0.03690 0.000001000.00000 64 D18 -0.09664 0.06316 0.000001000.00000 65 D19 -0.13055 0.10121 0.000001000.00000 66 D20 0.00531 -0.04250 0.000001000.00000 67 D21 -0.06798 0.05756 0.000001000.00000 68 D22 -0.00656 -0.00785 0.000001000.00000 69 D23 -0.10009 0.01239 0.000001000.00000 70 D24 0.05553 -0.00756 0.000001000.00000 71 D25 0.01538 -0.00742 0.000001000.00000 72 D26 -0.07815 0.01282 0.000001000.00000 73 D27 0.07747 -0.00713 0.000001000.00000 74 D28 0.00637 0.00028 0.000001000.00000 75 D29 -0.08716 0.02052 0.000001000.00000 76 D30 0.06845 0.00057 0.000001000.00000 77 D31 0.14797 -0.03178 0.000001000.00000 78 D32 0.04351 -0.02987 0.000001000.00000 79 D33 0.24541 -0.02720 0.000001000.00000 80 D34 0.14095 -0.02528 0.000001000.00000 81 D35 0.19085 -0.07970 0.000001000.00000 82 D36 0.08639 -0.07779 0.000001000.00000 83 D37 -0.04422 -0.06101 0.000001000.00000 84 D38 0.02359 -0.09224 0.000001000.00000 85 D39 -0.10179 0.03446 0.000001000.00000 86 D40 0.05601 -0.05882 0.000001000.00000 87 D41 0.12382 -0.09006 0.000001000.00000 88 D42 -0.00157 0.03664 0.000001000.00000 RFO step: Lambda0=3.236067383D-05 Lambda=-3.11775218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01277681 RMS(Int)= 0.00010271 Iteration 2 RMS(Cart)= 0.00008688 RMS(Int)= 0.00006053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61291 0.00061 0.00000 0.00132 0.00131 2.61421 R2 2.02931 0.00003 0.00000 0.00056 0.00056 2.02988 R3 2.02929 0.00025 0.00000 0.00127 0.00127 2.03056 R4 4.00525 0.00132 0.00000 0.03281 0.03281 4.03806 R5 2.60923 -0.00161 0.00000 0.00027 0.00028 2.60951 R6 2.03366 0.00006 0.00000 0.00058 0.00058 2.03424 R7 2.02944 -0.00008 0.00000 0.00016 0.00016 2.02959 R8 2.02954 0.00000 0.00000 0.00027 0.00027 2.02981 R9 4.03587 0.00313 0.00000 0.00333 0.00333 4.03921 R10 2.60832 -0.00111 0.00000 0.00216 0.00215 2.61046 R11 2.02991 -0.00009 0.00000 -0.00023 -0.00023 2.02968 R12 2.02981 -0.00015 0.00000 -0.00040 -0.00040 2.02941 R13 2.61366 0.00035 0.00000 0.00070 0.00071 2.61437 R14 2.03382 0.00002 0.00000 0.00049 0.00049 2.03431 R15 2.02932 0.00005 0.00000 0.00055 0.00055 2.02987 R16 2.02914 0.00031 0.00000 0.00144 0.00144 2.03058 A1 2.09040 -0.00035 0.00000 -0.00901 -0.00910 2.08131 A2 2.07269 -0.00021 0.00000 -0.00112 -0.00131 2.07137 A3 1.80684 0.00037 0.00000 0.00572 0.00569 1.81252 A4 2.00108 0.00002 0.00000 -0.00505 -0.00526 1.99582 A5 1.76326 0.00018 0.00000 0.00740 0.00744 1.77069 A6 1.59296 0.00055 0.00000 0.01749 0.01750 1.61046 A7 2.12340 -0.00053 0.00000 -0.00285 -0.00294 2.12046 A8 2.05229 0.00013 0.00000 -0.00235 -0.00245 2.04984 A9 2.05181 0.00022 0.00000 -0.00244 -0.00253 2.04928 A10 2.09069 -0.00015 0.00000 -0.00534 -0.00546 2.08523 A11 2.07611 -0.00010 0.00000 -0.00302 -0.00316 2.07295 A12 1.80091 0.00019 0.00000 0.01281 0.01282 1.81373 A13 2.00326 0.00003 0.00000 -0.00422 -0.00431 1.99895 A14 1.76240 0.00012 0.00000 0.00315 0.00320 1.76559 A15 1.58838 0.00015 0.00000 0.00912 0.00911 1.59749 A16 1.80280 0.00008 0.00000 0.01108 0.01107 1.81387 A17 1.58657 0.00026 0.00000 0.00343 0.00346 1.59003 A18 1.76766 -0.00012 0.00000 0.00081 0.00082 1.76849 A19 2.07662 -0.00015 0.00000 -0.00338 -0.00346 2.07316 A20 2.09013 -0.00008 0.00000 -0.00464 -0.00467 2.08546 A21 2.00048 0.00013 0.00000 0.00025 0.00021 2.00069 A22 2.12411 -0.00054 0.00000 -0.00336 -0.00347 2.12064 A23 2.05191 0.00017 0.00000 -0.00221 -0.00231 2.04960 A24 2.05147 0.00018 0.00000 -0.00245 -0.00254 2.04893 A25 1.80811 0.00028 0.00000 0.00660 0.00661 1.81472 A26 1.76604 0.00009 0.00000 0.00367 0.00372 1.76976 A27 1.59136 0.00061 0.00000 0.01929 0.01926 1.61061 A28 2.08898 -0.00029 0.00000 -0.00775 -0.00784 2.08114 A29 2.07272 -0.00018 0.00000 -0.00177 -0.00197 2.07074 A30 2.00120 -0.00001 0.00000 -0.00525 -0.00541 1.99579 D1 -3.07645 -0.00016 0.00000 0.01378 0.01383 -3.06262 D2 -0.29587 -0.00068 0.00000 -0.01056 -0.01051 -0.30638 D3 0.59661 0.00095 0.00000 0.04653 0.04648 0.64309 D4 -2.90600 0.00043 0.00000 0.02218 0.02214 -2.88387 D5 -1.13284 0.00015 0.00000 0.02273 0.02270 -1.11015 D6 1.64773 -0.00037 0.00000 -0.00162 -0.00164 1.64609 D7 0.00071 -0.00003 0.00000 -0.00730 -0.00732 -0.00661 D8 -2.17330 0.00014 0.00000 -0.00299 -0.00296 -2.17626 D9 2.09518 0.00000 0.00000 -0.00245 -0.00241 2.09277 D10 2.17458 -0.00020 0.00000 -0.01180 -0.01187 2.16272 D11 0.00057 -0.00003 0.00000 -0.00749 -0.00750 -0.00693 D12 -2.01414 -0.00016 0.00000 -0.00695 -0.00695 -2.02109 D13 -2.09398 -0.00003 0.00000 -0.01216 -0.01220 -2.10618 D14 2.01520 0.00014 0.00000 -0.00785 -0.00784 2.00736 D15 0.00049 0.00000 0.00000 -0.00731 -0.00729 -0.00680 D16 3.06909 -0.00010 0.00000 -0.00223 -0.00227 3.06682 D17 -0.59101 -0.00056 0.00000 -0.03014 -0.03011 -0.62112 D18 1.13060 -0.00031 0.00000 -0.01265 -0.01267 1.11793 D19 0.28842 0.00044 0.00000 0.02209 0.02204 0.31046 D20 2.91151 -0.00002 0.00000 -0.00582 -0.00579 2.90572 D21 -1.65007 0.00023 0.00000 0.01167 0.01165 -1.63842 D22 -0.00184 0.00002 0.00000 -0.00647 -0.00650 -0.00834 D23 -2.09815 0.00008 0.00000 -0.00564 -0.00568 -2.10383 D24 2.17198 -0.00009 0.00000 -0.00676 -0.00678 2.16519 D25 -2.17330 0.00006 0.00000 -0.00697 -0.00699 -2.18029 D26 2.01357 0.00012 0.00000 -0.00614 -0.00617 2.00740 D27 0.00052 -0.00005 0.00000 -0.00727 -0.00728 -0.00676 D28 2.09415 -0.00002 0.00000 -0.00504 -0.00502 2.08914 D29 -0.00215 0.00005 0.00000 -0.00421 -0.00420 -0.00635 D30 -2.01521 -0.00012 0.00000 -0.00534 -0.00530 -2.02052 D31 -1.12585 0.00015 0.00000 0.01889 0.01888 -1.10698 D32 1.65465 -0.00038 0.00000 -0.00664 -0.00665 1.64801 D33 0.59489 0.00046 0.00000 0.02848 0.02844 0.62334 D34 -2.90778 -0.00008 0.00000 0.00294 0.00292 -2.90486 D35 -3.07197 0.00029 0.00000 0.01227 0.01228 -3.05969 D36 -0.29146 -0.00025 0.00000 -0.01326 -0.01324 -0.30471 D37 1.12928 -0.00012 0.00000 -0.01469 -0.01470 1.11458 D38 3.07658 0.00005 0.00000 -0.00919 -0.00923 3.06735 D39 -0.59903 -0.00095 0.00000 -0.04094 -0.04090 -0.63993 D40 -1.65131 0.00042 0.00000 0.01079 0.01077 -1.64054 D41 0.29599 0.00059 0.00000 0.01629 0.01624 0.31223 D42 2.90356 -0.00041 0.00000 -0.01546 -0.01543 2.88813 Item Value Threshold Converged? Maximum Force 0.003126 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.060150 0.001800 NO RMS Displacement 0.012781 0.001200 NO Predicted change in Energy=-1.411764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591911 1.195048 2.232157 2 6 0 0.018285 0.017916 1.785994 3 1 0 1.424235 1.149488 2.909646 4 1 0 -0.034674 2.058923 2.357535 5 6 0 -0.992118 0.019281 0.844746 6 1 0 0.591669 -0.886436 1.896326 7 1 0 -1.366701 -0.915013 0.470195 8 1 0 -1.714184 0.814299 0.862548 9 6 0 -0.064205 0.824130 -0.904516 10 6 0 1.232139 1.083383 -0.503837 11 1 0 -0.769092 1.634091 -0.931005 12 1 0 -0.250656 0.044957 -1.619656 13 6 0 1.511696 2.010478 0.484249 14 1 0 1.971318 0.324287 -0.694265 15 1 0 2.525837 2.134075 0.816015 16 1 0 0.916741 2.903796 0.535630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383383 0.000000 3 H 1.074165 2.125969 0.000000 4 H 1.074528 2.120183 1.805635 0.000000 5 C 2.411739 1.380892 3.373417 2.713922 0.000000 6 H 2.108402 1.076474 2.421770 3.046336 2.105831 7 H 3.375355 2.125998 4.242924 3.765719 1.074014 8 H 2.709035 2.118591 3.761999 2.569986 1.074128 9 C 3.225955 2.809916 4.107206 3.488060 2.137456 10 C 2.812121 2.802140 3.419523 3.277795 2.810392 11 H 3.471409 3.257924 4.449283 3.396225 2.410527 12 H 4.107201 3.416360 4.953769 4.463268 2.573655 13 C 2.136847 2.809826 2.575171 2.429569 3.219302 14 H 3.350364 3.171732 3.737437 4.043074 3.353138 15 H 2.574354 3.421521 2.562465 2.989673 4.104775 16 H 2.429720 3.270923 2.995179 2.222237 3.472711 6 7 8 9 10 6 H 0.000000 7 H 2.422783 0.000000 8 H 3.046007 1.806988 0.000000 9 C 3.346777 2.571175 2.417652 0.000000 10 C 3.170358 3.419984 3.258870 1.381398 0.000000 11 H 4.024739 2.969584 2.186799 1.074060 2.119121 12 H 3.733515 2.556281 2.982472 1.073919 2.126514 13 C 3.351495 4.104127 3.461250 2.412374 1.383463 14 H 3.174971 3.746225 4.030720 2.106513 1.076511 15 H 3.745872 4.956649 4.440918 3.374092 2.125939 16 H 4.040177 4.449909 3.375595 2.713169 2.119875 11 12 13 14 15 11 H 0.000000 12 H 1.807862 0.000000 13 C 2.710461 3.375733 0.000000 14 H 3.046551 2.423127 2.107934 0.000000 15 H 3.762793 4.243327 1.074163 2.421522 0.000000 16 H 2.570059 3.765772 1.074536 3.046086 1.805623 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079245 -1.199008 -0.173446 2 6 0 1.400162 0.012835 0.411530 3 1 0 1.297057 -2.109818 0.352687 4 1 0 1.125968 -1.283485 -1.243628 5 6 0 1.058347 1.212630 -0.180515 6 1 0 1.585172 0.018365 1.471972 7 1 0 1.261726 2.132921 0.334467 8 1 0 1.083369 1.286135 -1.251833 9 6 0 -1.079054 1.198601 -0.174194 10 6 0 -1.401877 -0.010863 0.409967 11 1 0 -1.103406 1.278591 -1.244994 12 1 0 -1.294435 2.112028 0.347882 13 6 0 -1.057540 -1.213669 -0.180507 14 1 0 -1.589621 -0.015253 1.469971 15 1 0 -1.265277 -2.131187 0.337984 16 1 0 -1.096241 -1.291449 -1.251525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5414017 3.7389427 2.3713735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6201085544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602650552 A.U. after 11 cycles Convg = 0.8941D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268505 0.000455108 0.000819444 2 6 0.001818377 0.000521684 -0.002990564 3 1 0.000281931 0.000242360 -0.000151136 4 1 0.000440395 0.000632397 -0.001417214 5 6 -0.001609110 -0.001289897 0.001599616 6 1 0.000143837 0.000102116 -0.000159450 7 1 -0.000011888 -0.000010515 -0.000301751 8 1 0.000249330 0.000470673 -0.000522115 9 6 0.000620490 0.001001119 -0.001540953 10 6 -0.001406767 -0.002282824 0.002721683 11 1 -0.000259566 -0.000007834 0.000261228 12 1 -0.000249077 -0.000116782 -0.000003844 13 6 0.000733480 0.000940447 -0.000086376 14 1 -0.000096791 -0.000065299 0.000116164 15 1 -0.000027647 -0.000051066 0.000486363 16 1 -0.000895500 -0.000541687 0.001168905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002990564 RMS 0.000984059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003099604 RMS 0.000553273 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08586 0.00244 0.01232 0.01404 0.02063 Eigenvalues --- 0.02147 0.04165 0.04704 0.05274 0.05476 Eigenvalues --- 0.06227 0.06426 0.06555 0.06637 0.06973 Eigenvalues --- 0.07827 0.08001 0.08237 0.08431 0.08632 Eigenvalues --- 0.09677 0.09871 0.12119 0.14872 0.14912 Eigenvalues --- 0.16043 0.19299 0.32106 0.34350 0.34417 Eigenvalues --- 0.34438 0.34439 0.34441 0.34445 0.34523 Eigenvalues --- 0.34567 0.34596 0.36197 0.38691 0.40693 Eigenvalues --- 0.40759 0.545411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 A3 R5 R10 1 0.67122 -0.54488 -0.14099 0.14022 0.12586 D16 A12 D2 D41 A25 1 0.10966 0.10765 0.10748 -0.10695 -0.10350 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01902 -0.09447 -0.00139 -0.08586 2 R2 -0.00004 0.00575 0.00046 0.00244 3 R3 -0.00068 -0.00488 0.00087 0.01232 4 R4 -0.62942 0.67122 -0.00019 0.01404 5 R5 -0.03148 0.14022 0.00009 0.02063 6 R6 -0.00218 -0.00247 0.00095 0.02147 7 R7 -0.00539 0.00704 -0.00007 0.04165 8 R8 -0.00468 -0.00463 0.00006 0.04704 9 R9 0.44308 -0.54488 0.00014 0.05274 10 R10 -0.04139 0.12586 -0.00028 0.05476 11 R11 -0.00491 -0.01060 0.00025 0.06227 12 R12 -0.00518 -0.00259 0.00038 0.06426 13 R13 0.03329 -0.08952 0.00064 0.06555 14 R14 -0.00218 -0.00197 -0.00024 0.06637 15 R15 -0.00004 0.00344 0.00032 0.06973 16 R16 -0.00068 -0.00548 0.00080 0.07827 17 A1 -0.00914 0.03146 0.00076 0.08001 18 A2 -0.03517 0.04427 0.00013 0.08237 19 A3 0.12135 -0.14099 0.00062 0.08431 20 A4 -0.01614 0.01514 0.00040 0.08632 21 A5 -0.02125 0.03544 -0.00360 0.09677 22 A6 0.00477 -0.05840 0.00068 0.09871 23 A7 0.02827 0.02828 -0.00108 0.12119 24 A8 -0.01358 0.00338 0.00013 0.14872 25 A9 -0.02399 -0.02155 -0.00025 0.14912 26 A10 0.01684 -0.03177 -0.00017 0.16043 27 A11 0.03472 -0.01640 0.00021 0.19299 28 A12 -0.10057 0.10765 0.00132 0.32106 29 A13 0.01341 -0.00751 0.00027 0.34350 30 A14 0.00098 -0.02290 0.00031 0.34417 31 A15 -0.01972 0.01872 0.00004 0.34438 32 A16 -0.04633 0.08473 0.00005 0.34439 33 A17 0.08492 -0.04180 -0.00001 0.34441 34 A18 -0.04294 -0.00595 0.00006 0.34445 35 A19 0.07372 -0.02053 0.00006 0.34523 36 A20 0.08946 -0.02931 0.00017 0.34567 37 A21 -0.16604 0.02948 0.00001 0.34596 38 A22 0.00545 0.02735 -0.00041 0.36197 39 A23 -0.00911 -0.01996 -0.00033 0.38691 40 A24 -0.03073 0.00198 -0.00003 0.40693 41 A25 0.14280 -0.10350 -0.00014 0.40759 42 A26 -0.01887 0.01740 0.00185 0.54541 43 A27 -0.01309 -0.06693 0.000001000.00000 44 A28 -0.01831 0.01972 0.000001000.00000 45 A29 -0.03193 0.04809 0.000001000.00000 46 A30 -0.01408 0.01684 0.000001000.00000 47 D1 -0.05938 0.08309 0.000001000.00000 48 D2 -0.09203 0.10748 0.000001000.00000 49 D3 0.06123 -0.09528 0.000001000.00000 50 D4 0.02858 -0.07090 0.000001000.00000 51 D5 -0.00511 0.04366 0.000001000.00000 52 D6 -0.03776 0.06805 0.000001000.00000 53 D7 -0.00315 0.00491 0.000001000.00000 54 D8 -0.03365 0.01821 0.000001000.00000 55 D9 -0.01335 0.01465 0.000001000.00000 56 D10 0.02760 -0.00299 0.000001000.00000 57 D11 -0.00290 0.01031 0.000001000.00000 58 D12 0.01740 0.00675 0.000001000.00000 59 D13 0.00915 0.00337 0.000001000.00000 60 D14 -0.02135 0.01667 0.000001000.00000 61 D15 -0.00105 0.01311 0.000001000.00000 62 D16 -0.15934 0.10966 0.000001000.00000 63 D17 -0.02599 -0.00333 0.000001000.00000 64 D18 -0.09777 0.07781 0.000001000.00000 65 D19 -0.12888 0.08004 0.000001000.00000 66 D20 0.00446 -0.03296 0.000001000.00000 67 D21 -0.06731 0.04819 0.000001000.00000 68 D22 -0.00642 -0.00124 0.000001000.00000 69 D23 -0.10094 0.01859 0.000001000.00000 70 D24 0.05489 -0.00133 0.000001000.00000 71 D25 0.01564 -0.00009 0.000001000.00000 72 D26 -0.07888 0.01974 0.000001000.00000 73 D27 0.07695 -0.00018 0.000001000.00000 74 D28 0.00631 0.00612 0.000001000.00000 75 D29 -0.08822 0.02595 0.000001000.00000 76 D30 0.06762 0.00603 0.000001000.00000 77 D31 0.14907 -0.05481 0.000001000.00000 78 D32 0.04271 -0.02770 0.000001000.00000 79 D33 0.24756 -0.06102 0.000001000.00000 80 D34 0.14120 -0.03390 0.000001000.00000 81 D35 0.19139 -0.09295 0.000001000.00000 82 D36 0.08503 -0.06583 0.000001000.00000 83 D37 -0.04538 -0.04314 0.000001000.00000 84 D38 0.02248 -0.08449 0.000001000.00000 85 D39 -0.10438 0.08196 0.000001000.00000 86 D40 0.05638 -0.06561 0.000001000.00000 87 D41 0.12424 -0.10695 0.000001000.00000 88 D42 -0.00262 0.05950 0.000001000.00000 RFO step: Lambda0=2.234650531D-05 Lambda=-3.76401302D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01743075 RMS(Int)= 0.00025261 Iteration 2 RMS(Cart)= 0.00025245 RMS(Int)= 0.00010640 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61421 0.00063 0.00000 -0.00315 -0.00317 2.61104 R2 2.02988 0.00011 0.00000 -0.00097 -0.00097 2.02890 R3 2.03056 0.00009 0.00000 -0.00113 -0.00113 2.02943 R4 4.03806 -0.00310 0.00000 0.02760 0.02759 4.06565 R5 2.60951 0.00029 0.00000 -0.00201 -0.00200 2.60751 R6 2.03424 -0.00003 0.00000 -0.00038 -0.00038 2.03386 R7 2.02959 0.00012 0.00000 -0.00070 -0.00070 2.02889 R8 2.02981 0.00017 0.00000 -0.00048 -0.00048 2.02933 R9 4.03921 -0.00057 0.00000 0.04736 0.04737 4.08658 R10 2.61046 0.00002 0.00000 -0.00321 -0.00321 2.60725 R11 2.02968 0.00016 0.00000 -0.00019 -0.00019 2.02949 R12 2.02941 0.00013 0.00000 -0.00031 -0.00031 2.02910 R13 2.61437 0.00049 0.00000 -0.00236 -0.00234 2.61202 R14 2.03431 -0.00004 0.00000 -0.00037 -0.00037 2.03394 R15 2.02987 0.00012 0.00000 -0.00095 -0.00095 2.02893 R16 2.03058 0.00010 0.00000 -0.00122 -0.00122 2.02936 A1 2.08131 0.00027 0.00000 0.01134 0.01117 2.09248 A2 2.07137 0.00029 0.00000 0.00111 0.00081 2.07218 A3 1.81252 -0.00023 0.00000 -0.01076 -0.01092 1.80161 A4 1.99582 0.00009 0.00000 0.00815 0.00786 2.00368 A5 1.77069 -0.00040 0.00000 -0.00958 -0.00944 1.76126 A6 1.61046 -0.00059 0.00000 -0.01834 -0.01832 1.59213 A7 2.12046 0.00103 0.00000 0.00251 0.00232 2.12277 A8 2.04984 -0.00055 0.00000 0.00377 0.00363 2.05347 A9 2.04928 -0.00025 0.00000 0.00427 0.00415 2.05343 A10 2.08523 0.00035 0.00000 0.00547 0.00530 2.09053 A11 2.07295 0.00013 0.00000 0.00488 0.00465 2.07759 A12 1.81373 -0.00093 0.00000 -0.01427 -0.01439 1.79935 A13 1.99895 -0.00003 0.00000 0.00684 0.00667 2.00562 A14 1.76559 0.00011 0.00000 -0.00488 -0.00477 1.76082 A15 1.59749 -0.00003 0.00000 -0.01336 -0.01333 1.58417 A16 1.81387 -0.00069 0.00000 -0.01527 -0.01538 1.79848 A17 1.59003 0.00024 0.00000 -0.00445 -0.00439 1.58565 A18 1.76849 -0.00005 0.00000 -0.00554 -0.00546 1.76303 A19 2.07316 0.00011 0.00000 0.00351 0.00336 2.07653 A20 2.08546 0.00026 0.00000 0.00674 0.00664 2.09210 A21 2.00069 -0.00010 0.00000 0.00305 0.00295 2.00364 A22 2.12064 0.00107 0.00000 0.00382 0.00356 2.12420 A23 2.04960 -0.00036 0.00000 0.00278 0.00265 2.05225 A24 2.04893 -0.00046 0.00000 0.00434 0.00422 2.05316 A25 1.81472 -0.00046 0.00000 -0.01093 -0.01103 1.80369 A26 1.76976 -0.00038 0.00000 -0.00448 -0.00435 1.76541 A27 1.61061 -0.00049 0.00000 -0.02204 -0.02203 1.58858 A28 2.08114 0.00037 0.00000 0.00804 0.00790 2.08904 A29 2.07074 0.00028 0.00000 0.00400 0.00366 2.07440 A30 1.99579 0.00006 0.00000 0.00805 0.00780 2.00359 D1 -3.06262 -0.00019 0.00000 -0.02445 -0.02432 -3.08694 D2 -0.30638 0.00040 0.00000 0.00712 0.00722 -0.29916 D3 0.64309 -0.00146 0.00000 -0.06635 -0.06641 0.57667 D4 -2.88387 -0.00087 0.00000 -0.03479 -0.03487 -2.91874 D5 -1.11015 -0.00072 0.00000 -0.03839 -0.03839 -1.14853 D6 1.64609 -0.00013 0.00000 -0.00682 -0.00685 1.63924 D7 -0.00661 0.00003 0.00000 0.02507 0.02505 0.01843 D8 -2.17626 -0.00002 0.00000 0.02263 0.02267 -2.15358 D9 2.09277 0.00008 0.00000 0.02031 0.02038 2.11315 D10 2.16272 0.00006 0.00000 0.02901 0.02895 2.19166 D11 -0.00693 0.00000 0.00000 0.02658 0.02658 0.01965 D12 -2.02109 0.00011 0.00000 0.02425 0.02428 -1.99681 D13 -2.10618 -0.00004 0.00000 0.03161 0.03153 -2.07465 D14 2.00736 -0.00010 0.00000 0.02917 0.02916 2.03652 D15 -0.00680 0.00001 0.00000 0.02685 0.02687 0.02007 D16 3.06682 0.00002 0.00000 -0.00087 -0.00097 3.06585 D17 -0.62112 0.00090 0.00000 0.03542 0.03547 -0.58565 D18 1.11793 0.00036 0.00000 0.01263 0.01257 1.13050 D19 0.31046 -0.00051 0.00000 -0.03232 -0.03240 0.27807 D20 2.90572 0.00038 0.00000 0.00397 0.00403 2.90975 D21 -1.63842 -0.00017 0.00000 -0.01882 -0.01886 -1.65729 D22 -0.00834 0.00007 0.00000 0.02393 0.02386 0.01552 D23 -2.10383 0.00000 0.00000 0.02412 0.02406 -2.07977 D24 2.16519 0.00006 0.00000 0.02266 0.02264 2.18784 D25 -2.18029 0.00002 0.00000 0.02583 0.02580 -2.15450 D26 2.00740 -0.00006 0.00000 0.02603 0.02599 2.03340 D27 -0.00676 0.00000 0.00000 0.02457 0.02458 0.01782 D28 2.08914 0.00005 0.00000 0.02249 0.02251 2.11164 D29 -0.00635 -0.00003 0.00000 0.02269 0.02270 0.01635 D30 -2.02052 0.00003 0.00000 0.02123 0.02129 -1.99923 D31 -1.10698 -0.00063 0.00000 -0.03618 -0.03617 -1.14315 D32 1.64801 -0.00001 0.00000 -0.00362 -0.00363 1.64437 D33 0.62334 -0.00072 0.00000 -0.04939 -0.04943 0.57390 D34 -2.90486 -0.00010 0.00000 -0.01683 -0.01690 -2.92176 D35 -3.05969 -0.00021 0.00000 -0.02176 -0.02168 -3.08137 D36 -0.30471 0.00041 0.00000 0.01080 0.01086 -0.29385 D37 1.11458 0.00074 0.00000 0.01437 0.01433 1.12891 D38 3.06735 0.00013 0.00000 0.00506 0.00497 3.07232 D39 -0.63993 0.00150 0.00000 0.04583 0.04590 -0.59403 D40 -1.64054 0.00010 0.00000 -0.01785 -0.01789 -1.65844 D41 0.31223 -0.00051 0.00000 -0.02716 -0.02725 0.28497 D42 2.88813 0.00086 0.00000 0.01361 0.01368 2.90180 Item Value Threshold Converged? Maximum Force 0.003100 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.068009 0.001800 NO RMS Displacement 0.017488 0.001200 NO Predicted change in Energy=-1.827711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580697 1.199254 2.235267 2 6 0 0.027962 0.016816 1.782025 3 1 0 1.408585 1.175583 2.918469 4 1 0 -0.050014 2.064169 2.321546 5 6 0 -0.994287 0.004413 0.855314 6 1 0 0.607695 -0.882490 1.898309 7 1 0 -1.354590 -0.931241 0.471330 8 1 0 -1.718327 0.797403 0.867283 9 6 0 -0.065546 0.839890 -0.909884 10 6 0 1.230414 1.074259 -0.498629 11 1 0 -0.765855 1.654108 -0.912507 12 1 0 -0.266766 0.070426 -1.631262 13 6 0 1.525156 2.006200 0.478690 14 1 0 1.962103 0.310186 -0.696820 15 1 0 2.537160 2.117429 0.819608 16 1 0 0.927811 2.896300 0.543025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381703 0.000000 3 H 1.073650 2.130814 0.000000 4 H 1.073927 2.118684 1.809258 0.000000 5 C 2.410911 1.379833 3.376691 2.698904 0.000000 6 H 2.109011 1.076273 2.432656 3.048690 2.107317 7 H 3.375769 2.127953 4.249981 3.754690 1.073644 8 H 2.705250 2.120282 3.758719 2.550068 1.073876 9 C 3.230904 2.816481 4.116070 3.455610 2.162523 10 C 2.812817 2.786657 3.423240 3.251585 2.815497 11 H 3.453776 3.251365 4.430976 3.337615 2.428758 12 H 4.116126 3.426407 4.972748 4.432458 2.591660 13 C 2.151448 2.810324 2.579929 2.425003 3.239844 14 H 3.360931 3.157790 3.758405 4.029343 3.353037 15 H 2.583579 3.410996 2.562415 2.992010 4.115486 16 H 2.421597 3.261331 2.972330 2.193563 3.486401 6 7 8 9 10 6 H 0.000000 7 H 2.426770 0.000000 8 H 3.048842 1.810329 0.000000 9 C 3.362409 2.589651 2.427305 0.000000 10 C 3.156257 3.412491 3.261508 1.379699 0.000000 11 H 4.027612 2.990927 2.192897 1.073960 2.119577 12 H 3.759070 2.570523 2.979639 1.073756 2.128869 13 C 3.346877 4.113582 3.483157 2.412208 1.382223 14 H 3.160948 3.729097 4.028568 2.106500 1.076316 15 H 3.726385 4.955946 4.455773 3.375993 2.129211 16 H 4.027223 4.456968 3.393016 2.706755 2.120482 11 12 13 14 15 11 H 0.000000 12 H 1.809350 0.000000 13 C 2.703355 3.377884 0.000000 14 H 3.048672 2.428687 2.109315 0.000000 15 H 3.758297 4.249587 1.073661 2.428245 0.000000 16 H 2.555409 3.760333 1.073889 3.048764 1.809183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066519 -1.211152 -0.186609 2 6 0 1.392875 -0.011773 0.416786 3 1 0 1.269065 -2.136711 0.318406 4 1 0 1.081198 -1.270377 -1.258802 5 6 0 1.091126 1.199582 -0.171012 6 1 0 1.578452 -0.020116 1.476906 7 1 0 1.295035 2.113033 0.355049 8 1 0 1.113762 1.279426 -1.241676 9 6 0 -1.071307 1.211335 -0.186855 10 6 0 -1.393676 0.012481 0.415139 11 1 0 -1.079059 1.273825 -1.258967 12 1 0 -1.275143 2.135903 0.319677 13 6 0 -1.084844 -1.200781 -0.170657 14 1 0 -1.582218 0.021670 1.474773 15 1 0 -1.292983 -2.113499 0.355055 16 1 0 -1.112267 -1.281306 -1.241172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371637 3.7221916 2.3671985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4694764587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602749525 A.U. after 12 cycles Convg = 0.4082D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001548696 0.001068811 -0.001993849 2 6 -0.001342794 -0.000197078 0.000021564 3 1 0.000030789 -0.000166300 0.000089405 4 1 -0.000097581 0.000123168 0.000452915 5 6 0.000874023 -0.000311758 -0.000006936 6 1 0.000249005 0.000206908 -0.000370403 7 1 -0.000243523 -0.000043184 0.000121033 8 1 -0.000011193 0.000010425 -0.000090899 9 6 0.000766104 0.000005194 0.000017043 10 6 -0.000764324 0.000245775 -0.000935367 11 1 -0.000013921 0.000061627 -0.000036612 12 1 -0.000005082 -0.000200379 0.000202849 13 6 -0.001068421 -0.001054505 0.002320252 14 1 -0.000171111 -0.000167295 0.000438704 15 1 0.000156863 0.000163201 -0.000129804 16 1 0.000092470 0.000255391 -0.000099895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320252 RMS 0.000662140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001940999 RMS 0.000296731 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08302 0.00294 0.01421 0.01700 0.02006 Eigenvalues --- 0.02059 0.04092 0.04764 0.05162 0.05541 Eigenvalues --- 0.06253 0.06296 0.06499 0.06554 0.06876 Eigenvalues --- 0.07858 0.08067 0.08219 0.08425 0.08635 Eigenvalues --- 0.09743 0.09992 0.12057 0.15037 0.15062 Eigenvalues --- 0.15846 0.19197 0.32219 0.34350 0.34412 Eigenvalues --- 0.34438 0.34439 0.34441 0.34445 0.34522 Eigenvalues --- 0.34567 0.34596 0.36276 0.38694 0.40645 Eigenvalues --- 0.40740 0.547821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R5 A3 R10 1 0.63953 -0.57029 0.14143 -0.13018 0.12823 D2 D1 A12 D41 D16 1 0.12486 0.11232 0.11195 -0.10671 0.10076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01851 -0.09297 -0.00158 -0.08302 2 R2 -0.00017 0.00610 -0.00033 0.00294 3 R3 -0.00082 -0.00463 0.00010 0.01421 4 R4 -0.63092 0.63953 -0.00110 0.01700 5 R5 -0.03278 0.14143 -0.00012 0.02006 6 R6 -0.00226 -0.00199 0.00006 0.02059 7 R7 -0.00552 0.00725 -0.00006 0.04092 8 R8 -0.00478 -0.00372 -0.00017 0.04764 9 R9 0.44630 -0.57029 0.00031 0.05162 10 R10 -0.04164 0.12823 0.00009 0.05541 11 R11 -0.00499 -0.01006 0.00037 0.06253 12 R12 -0.00528 -0.00213 -0.00005 0.06296 13 R13 0.03345 -0.08937 0.00001 0.06499 14 R14 -0.00225 -0.00159 0.00012 0.06554 15 R15 -0.00016 0.00368 0.00021 0.06876 16 R16 -0.00083 -0.00504 0.00016 0.07858 17 A1 -0.00744 0.03021 0.00028 0.08067 18 A2 -0.03223 0.04428 -0.00005 0.08219 19 A3 0.12246 -0.13018 0.00018 0.08425 20 A4 -0.01489 0.01443 0.00003 0.08635 21 A5 -0.02332 0.02810 -0.00005 0.09743 22 A6 0.00273 -0.07246 -0.00087 0.09992 23 A7 0.03021 0.02816 -0.00033 0.12057 24 A8 -0.01473 0.00031 0.00011 0.15037 25 A9 -0.02348 -0.02301 0.00003 0.15062 26 A10 0.01566 -0.02732 0.00001 0.15846 27 A11 0.03277 -0.01881 0.00004 0.19197 28 A12 -0.10025 0.11195 0.00105 0.32219 29 A13 0.01315 -0.00745 0.00013 0.34350 30 A14 0.00006 -0.02912 0.00025 0.34412 31 A15 -0.02090 0.02344 0.00003 0.34438 32 A16 -0.04775 0.09524 -0.00001 0.34439 33 A17 0.08497 -0.04262 0.00004 0.34441 34 A18 -0.04203 0.00158 -0.00010 0.34445 35 A19 0.07292 -0.02188 -0.00005 0.34522 36 A20 0.08940 -0.03289 0.00010 0.34567 37 A21 -0.16424 0.02663 0.00000 0.34596 38 A22 0.00659 0.02994 -0.00065 0.36276 39 A23 -0.00812 -0.02341 -0.00029 0.38694 40 A24 -0.02917 -0.00250 0.00072 0.40645 41 A25 0.14211 -0.09829 -0.00017 0.40740 42 A26 -0.02033 0.00747 0.00055 0.54782 43 A27 -0.01453 -0.07750 0.000001000.00000 44 A28 -0.01592 0.02269 0.000001000.00000 45 A29 -0.02896 0.04643 0.000001000.00000 46 A30 -0.01313 0.01684 0.000001000.00000 47 D1 -0.06132 0.11232 0.000001000.00000 48 D2 -0.09192 0.12486 0.000001000.00000 49 D3 0.05783 -0.07887 0.000001000.00000 50 D4 0.02723 -0.06633 0.000001000.00000 51 D5 -0.00740 0.06968 0.000001000.00000 52 D6 -0.03800 0.08222 0.000001000.00000 53 D7 -0.00037 -0.01800 0.000001000.00000 54 D8 -0.03130 -0.00671 0.000001000.00000 55 D9 -0.01221 -0.00724 0.000001000.00000 56 D10 0.03014 -0.02450 0.000001000.00000 57 D11 -0.00078 -0.01321 0.000001000.00000 58 D12 0.01830 -0.01375 0.000001000.00000 59 D13 0.01278 -0.02268 0.000001000.00000 60 D14 -0.01814 -0.01139 0.000001000.00000 61 D15 0.00094 -0.01192 0.000001000.00000 62 D16 -0.16096 0.10076 0.000001000.00000 63 D17 -0.02397 -0.01725 0.000001000.00000 64 D18 -0.09806 0.07124 0.000001000.00000 65 D19 -0.13206 0.08371 0.000001000.00000 66 D20 0.00493 -0.03430 0.000001000.00000 67 D21 -0.06916 0.05418 0.000001000.00000 68 D22 -0.00594 -0.02079 0.000001000.00000 69 D23 -0.09786 -0.00071 0.000001000.00000 70 D24 0.05609 -0.01868 0.000001000.00000 71 D25 0.01610 -0.02259 0.000001000.00000 72 D26 -0.07582 -0.00252 0.000001000.00000 73 D27 0.07813 -0.02049 0.000001000.00000 74 D28 0.00721 -0.01700 0.000001000.00000 75 D29 -0.08471 0.00308 0.000001000.00000 76 D30 0.06925 -0.01489 0.000001000.00000 77 D31 0.14743 -0.03030 0.000001000.00000 78 D32 0.04360 -0.01844 0.000001000.00000 79 D33 0.24287 -0.03120 0.000001000.00000 80 D34 0.13904 -0.01933 0.000001000.00000 81 D35 0.19145 -0.08393 0.000001000.00000 82 D36 0.08762 -0.07207 0.000001000.00000 83 D37 -0.04428 -0.04974 0.000001000.00000 84 D38 0.02296 -0.09888 0.000001000.00000 85 D39 -0.10203 0.08555 0.000001000.00000 86 D40 0.05553 -0.05757 0.000001000.00000 87 D41 0.12277 -0.10671 0.000001000.00000 88 D42 -0.00222 0.07772 0.000001000.00000 RFO step: Lambda0=2.988421589D-05 Lambda=-1.30593533D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01507968 RMS(Int)= 0.00010517 Iteration 2 RMS(Cart)= 0.00012556 RMS(Int)= 0.00003028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61104 0.00053 0.00000 0.00073 0.00074 2.61178 R2 2.02890 0.00008 0.00000 0.00074 0.00074 2.02965 R3 2.02943 0.00019 0.00000 0.00065 0.00065 2.03008 R4 4.06565 -0.00194 0.00000 -0.01802 -0.01802 4.04763 R5 2.60751 -0.00056 0.00000 0.00262 0.00260 2.61011 R6 2.03386 -0.00008 0.00000 0.00009 0.00009 2.03395 R7 2.02889 0.00008 0.00000 0.00063 0.00063 2.02952 R8 2.02933 0.00001 0.00000 0.00054 0.00054 2.02988 R9 4.08658 -0.00021 0.00000 -0.04053 -0.04053 4.04605 R10 2.60725 -0.00075 0.00000 0.00281 0.00282 2.61007 R11 2.02949 0.00006 0.00000 0.00019 0.00019 2.02968 R12 2.02910 0.00001 0.00000 0.00028 0.00028 2.02938 R13 2.61202 0.00044 0.00000 -0.00040 -0.00041 2.61161 R14 2.03394 -0.00008 0.00000 0.00004 0.00004 2.03398 R15 2.02893 0.00012 0.00000 0.00069 0.00069 2.02961 R16 2.02936 0.00015 0.00000 0.00077 0.00077 2.03013 A1 2.09248 -0.00010 0.00000 -0.00494 -0.00495 2.08753 A2 2.07218 0.00004 0.00000 0.00303 0.00304 2.07522 A3 1.80161 -0.00005 0.00000 0.00200 0.00193 1.80354 A4 2.00368 -0.00006 0.00000 -0.00219 -0.00221 2.00148 A5 1.76126 0.00004 0.00000 0.00326 0.00331 1.76457 A6 1.59213 0.00027 0.00000 0.00331 0.00330 1.59543 A7 2.12277 0.00065 0.00000 0.00108 0.00102 2.12380 A8 2.05347 -0.00037 0.00000 -0.00308 -0.00310 2.05037 A9 2.05343 -0.00032 0.00000 -0.00293 -0.00297 2.05046 A10 2.09053 0.00003 0.00000 -0.00115 -0.00116 2.08937 A11 2.07759 0.00007 0.00000 -0.00309 -0.00314 2.07445 A12 1.79935 -0.00031 0.00000 0.00469 0.00459 1.80394 A13 2.00562 -0.00009 0.00000 -0.00353 -0.00359 2.00204 A14 1.76082 0.00022 0.00000 0.00265 0.00269 1.76351 A15 1.58417 0.00007 0.00000 0.00840 0.00844 1.59260 A16 1.79848 -0.00025 0.00000 0.00602 0.00596 1.80445 A17 1.58565 0.00016 0.00000 0.00327 0.00327 1.58892 A18 1.76303 -0.00009 0.00000 0.00239 0.00244 1.76547 A19 2.07653 -0.00001 0.00000 -0.00120 -0.00122 2.07530 A20 2.09210 0.00008 0.00000 -0.00355 -0.00357 2.08853 A21 2.00364 0.00002 0.00000 -0.00100 -0.00103 2.00261 A22 2.12420 0.00062 0.00000 -0.00019 -0.00029 2.12391 A23 2.05225 -0.00024 0.00000 -0.00170 -0.00170 2.05056 A24 2.05316 -0.00042 0.00000 -0.00275 -0.00276 2.05040 A25 1.80369 -0.00004 0.00000 0.00035 0.00025 1.80394 A26 1.76541 0.00003 0.00000 -0.00132 -0.00129 1.76412 A27 1.58858 0.00025 0.00000 0.00711 0.00715 1.59573 A28 2.08904 -0.00013 0.00000 -0.00124 -0.00121 2.08783 A29 2.07440 0.00010 0.00000 0.00030 0.00028 2.07468 A30 2.00359 -0.00008 0.00000 -0.00202 -0.00203 2.00156 D1 -3.08694 0.00004 0.00000 0.01630 0.01634 -3.07059 D2 -0.29916 -0.00016 0.00000 -0.00002 0.00000 -0.29916 D3 0.57667 0.00031 0.00000 0.02552 0.02553 0.60220 D4 -2.91874 0.00011 0.00000 0.00920 0.00919 -2.90955 D5 -1.14853 0.00001 0.00000 0.01944 0.01948 -1.12905 D6 1.63924 -0.00019 0.00000 0.00311 0.00314 1.64238 D7 0.01843 -0.00009 0.00000 -0.02299 -0.02296 -0.00452 D8 -2.15358 0.00005 0.00000 -0.02120 -0.02118 -2.17476 D9 2.11315 0.00007 0.00000 -0.02060 -0.02058 2.09257 D10 2.19166 -0.00020 0.00000 -0.02627 -0.02626 2.16541 D11 0.01965 -0.00005 0.00000 -0.02449 -0.02448 -0.00483 D12 -1.99681 -0.00003 0.00000 -0.02388 -0.02388 -2.02068 D13 -2.07465 -0.00020 0.00000 -0.02740 -0.02738 -2.10203 D14 2.03652 -0.00005 0.00000 -0.02561 -0.02561 2.01092 D15 0.02007 -0.00003 0.00000 -0.02501 -0.02500 -0.00493 D16 3.06585 -0.00001 0.00000 0.00959 0.00956 3.07541 D17 -0.58565 0.00000 0.00000 -0.00823 -0.00821 -0.59386 D18 1.13050 -0.00008 0.00000 0.00355 0.00353 1.13403 D19 0.27807 0.00020 0.00000 0.02595 0.02593 0.30400 D20 2.90975 0.00021 0.00000 0.00812 0.00816 2.91791 D21 -1.65729 0.00013 0.00000 0.01990 0.01990 -1.63739 D22 0.01552 -0.00003 0.00000 -0.02060 -0.02060 -0.00508 D23 -2.07977 -0.00003 0.00000 -0.02117 -0.02118 -2.10095 D24 2.18784 -0.00007 0.00000 -0.02113 -0.02113 2.16670 D25 -2.15450 -0.00003 0.00000 -0.02227 -0.02226 -2.17676 D26 2.03340 -0.00003 0.00000 -0.02284 -0.02284 2.01056 D27 0.01782 -0.00007 0.00000 -0.02280 -0.02279 -0.00498 D28 2.11164 0.00002 0.00000 -0.02078 -0.02077 2.09087 D29 0.01635 0.00002 0.00000 -0.02135 -0.02135 -0.00499 D30 -1.99923 -0.00002 0.00000 -0.02131 -0.02130 -2.02053 D31 -1.14315 0.00005 0.00000 0.01481 0.01485 -1.12830 D32 1.64437 -0.00017 0.00000 -0.00055 -0.00052 1.64385 D33 0.57390 0.00008 0.00000 0.02188 0.02189 0.59579 D34 -2.92176 -0.00014 0.00000 0.00653 0.00652 -2.91525 D35 -3.08137 0.00029 0.00000 0.00926 0.00930 -3.07207 D36 -0.29385 0.00007 0.00000 -0.00609 -0.00607 -0.29992 D37 1.12891 0.00012 0.00000 0.00389 0.00390 1.13281 D38 3.07232 0.00007 0.00000 0.00191 0.00189 3.07421 D39 -0.59403 -0.00018 0.00000 -0.00486 -0.00484 -0.59887 D40 -1.65844 0.00031 0.00000 0.01905 0.01906 -1.63937 D41 0.28497 0.00026 0.00000 0.01706 0.01706 0.30203 D42 2.90180 0.00000 0.00000 0.01030 0.01033 2.91213 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.042245 0.001800 NO RMS Displacement 0.015070 0.001200 NO Predicted change in Energy=-5.133124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590450 1.194950 2.233864 2 6 0 0.025743 0.018889 1.777605 3 1 0 1.425104 1.155951 2.908698 4 1 0 -0.033449 2.062791 2.341859 5 6 0 -0.993948 0.017387 0.845955 6 1 0 0.603513 -0.883066 1.883070 7 1 0 -1.368123 -0.915583 0.467825 8 1 0 -1.712449 0.815705 0.862481 9 6 0 -0.065210 0.826705 -0.905233 10 6 0 1.229654 1.075983 -0.494286 11 1 0 -0.768379 1.638305 -0.926865 12 1 0 -0.255410 0.048071 -1.619948 13 6 0 1.514021 2.011571 0.482313 14 1 0 1.965517 0.312815 -0.680255 15 1 0 2.525791 2.134801 0.820932 16 1 0 0.909375 2.897429 0.543747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382095 0.000000 3 H 1.074044 2.128496 0.000000 4 H 1.074272 2.121184 1.808602 0.000000 5 C 2.413144 1.381211 3.376841 2.709976 0.000000 6 H 2.107458 1.076320 2.425802 3.048653 2.106729 7 H 3.377759 2.128761 4.248675 3.763519 1.073975 8 H 2.707002 2.119830 3.761252 2.561801 1.074164 9 C 3.227914 2.803295 4.107982 3.474554 2.141077 10 C 2.804556 2.779989 3.409531 3.257751 2.803797 11 H 3.468888 3.250738 4.444725 3.377109 2.412706 12 H 4.108854 3.409291 4.955821 4.450200 2.574307 13 C 2.141911 2.804200 2.574362 2.419752 3.224735 14 H 3.340817 3.144867 3.726058 4.023860 3.342907 15 H 2.573954 3.412117 2.555078 2.977938 4.107631 16 H 2.420050 3.254105 2.981898 2.195164 3.465344 6 7 8 9 10 6 H 0.000000 7 H 2.427206 0.000000 8 H 3.048132 1.808777 0.000000 9 C 3.338435 2.572633 2.416264 0.000000 10 C 3.143525 3.411808 3.250313 1.381192 0.000000 11 H 4.016857 2.971060 2.183964 1.074062 2.120251 12 H 3.725038 2.554516 2.979040 1.073902 2.128176 13 C 3.342166 4.107943 3.461897 2.413123 1.382004 14 H 3.139398 3.733658 4.019995 2.106787 1.076338 15 H 3.732400 4.959041 4.438966 3.376988 2.128583 16 H 4.022373 4.442052 3.362905 2.708737 2.120791 11 12 13 14 15 11 H 0.000000 12 H 1.808963 0.000000 13 C 2.708220 3.377235 0.000000 14 H 3.048266 2.426032 2.107411 0.000000 15 H 3.762028 4.248225 1.074024 2.426335 0.000000 16 H 2.561825 3.762598 1.074297 3.048580 1.808655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.075916 -1.203440 -0.176021 2 6 0 1.389732 0.006084 0.414537 3 1 0 1.284379 -2.118695 0.345919 4 1 0 1.104951 -1.281306 -1.247074 5 6 0 1.065769 1.209679 -0.180570 6 1 0 1.568402 0.008967 1.475920 7 1 0 1.269680 2.129938 0.334178 8 1 0 1.086852 1.280426 -1.252194 9 6 0 -1.075294 1.203159 -0.176329 10 6 0 -1.390234 -0.005231 0.413837 11 1 0 -1.097107 1.279126 -1.247478 12 1 0 -1.284796 2.119170 0.343573 13 6 0 -1.065980 -1.209941 -0.180693 14 1 0 -1.570951 -0.007767 1.474892 15 1 0 -1.270659 -2.129025 0.335949 16 1 0 -1.090207 -1.282686 -1.252251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5336679 3.7555817 2.3786917 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7814837063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602797152 A.U. after 11 cycles Convg = 0.7097D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195545 -0.000244442 -0.000480419 2 6 -0.000235748 0.000373037 0.000257649 3 1 -0.000084140 0.000006679 -0.000018040 4 1 -0.000008878 -0.000048823 -0.000097389 5 6 0.000109139 -0.000173355 0.000206537 6 1 0.000056423 0.000025980 -0.000076269 7 1 0.000078632 0.000021609 0.000032017 8 1 -0.000103095 -0.000081286 0.000158955 9 6 0.000119170 0.000012669 0.000165998 10 6 -0.000018746 0.000520288 -0.000030659 11 1 0.000126480 0.000162272 -0.000304875 12 1 -0.000027757 0.000008854 0.000003819 13 6 -0.000085038 -0.000456658 0.000094375 14 1 -0.000035502 -0.000039465 0.000093953 15 1 -0.000068773 -0.000014905 0.000002779 16 1 -0.000017712 -0.000072454 -0.000008430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520288 RMS 0.000173850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000445532 RMS 0.000109356 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07112 0.00246 0.01334 0.01441 0.01803 Eigenvalues --- 0.02053 0.04106 0.04804 0.05178 0.05467 Eigenvalues --- 0.06195 0.06290 0.06546 0.06644 0.06885 Eigenvalues --- 0.07845 0.08039 0.08236 0.08433 0.08618 Eigenvalues --- 0.09761 0.09968 0.12128 0.14965 0.14991 Eigenvalues --- 0.15900 0.19242 0.32227 0.34352 0.34425 Eigenvalues --- 0.34438 0.34439 0.34441 0.34447 0.34524 Eigenvalues --- 0.34568 0.34596 0.36300 0.38666 0.40738 Eigenvalues --- 0.40815 0.548871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R5 D2 R10 1 0.60945 -0.60022 0.13839 0.12861 0.12723 A3 D41 A12 D1 D38 1 -0.12533 -0.12012 0.11468 0.11212 -0.11203 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01913 -0.10007 -0.00043 -0.07112 2 R2 -0.00011 0.00474 -0.00004 0.00246 3 R3 -0.00077 -0.00544 0.00013 0.01334 4 R4 -0.63238 0.60945 -0.00007 0.01441 5 R5 -0.03187 0.13839 -0.00004 0.01803 6 R6 -0.00225 -0.00200 -0.00001 0.02053 7 R7 -0.00547 0.00628 -0.00002 0.04106 8 R8 -0.00474 -0.00336 0.00014 0.04804 9 R9 0.44298 -0.60022 0.00001 0.05178 10 R10 -0.04175 0.12723 -0.00012 0.05467 11 R11 -0.00498 -0.00893 -0.00017 0.06195 12 R12 -0.00526 -0.00195 0.00009 0.06290 13 R13 0.03302 -0.09692 0.00006 0.06546 14 R14 -0.00225 -0.00192 -0.00032 0.06644 15 R15 -0.00011 0.00258 -0.00009 0.06885 16 R16 -0.00077 -0.00601 -0.00005 0.07845 17 A1 -0.00760 0.03313 -0.00007 0.08039 18 A2 -0.03293 0.04200 0.00020 0.08236 19 A3 0.12181 -0.12533 0.00011 0.08433 20 A4 -0.01523 0.01617 -0.00003 0.08618 21 A5 -0.02258 0.02607 0.00006 0.09761 22 A6 0.00310 -0.07739 0.00009 0.09968 23 A7 0.02928 0.03135 -0.00008 0.12128 24 A8 -0.01421 -0.00168 0.00007 0.14965 25 A9 -0.02379 -0.02257 -0.00002 0.14991 26 A10 0.01672 -0.03141 -0.00007 0.15900 27 A11 0.03333 -0.02174 0.00004 0.19242 28 A12 -0.10060 0.11468 0.00024 0.32227 29 A13 0.01327 -0.00883 -0.00002 0.34352 30 A14 0.00035 -0.02713 -0.00011 0.34425 31 A15 -0.02020 0.03204 0.00000 0.34438 32 A16 -0.04712 0.09940 -0.00001 0.34439 33 A17 0.08436 -0.02769 0.00000 0.34441 34 A18 -0.04245 0.00489 0.00005 0.34447 35 A19 0.07346 -0.02773 0.00005 0.34524 36 A20 0.08893 -0.03462 0.00002 0.34568 37 A21 -0.16433 0.02228 0.00001 0.34596 38 A22 0.00735 0.03209 -0.00027 0.36300 39 A23 -0.00923 -0.02336 0.00004 0.38666 40 A24 -0.03051 -0.00435 0.00000 0.40738 41 A25 0.14232 -0.09468 -0.00045 0.40815 42 A26 -0.02012 0.00665 -0.00045 0.54887 43 A27 -0.01432 -0.08279 0.000001000.00000 44 A28 -0.01643 0.02590 0.000001000.00000 45 A29 -0.02929 0.04448 0.000001000.00000 46 A30 -0.01328 0.01755 0.000001000.00000 47 D1 -0.05982 0.11212 0.000001000.00000 48 D2 -0.09170 0.12861 0.000001000.00000 49 D3 0.05959 -0.08071 0.000001000.00000 50 D4 0.02770 -0.06422 0.000001000.00000 51 D5 -0.00604 0.07236 0.000001000.00000 52 D6 -0.03792 0.08885 0.000001000.00000 53 D7 -0.00313 -0.00582 0.000001000.00000 54 D8 -0.03338 0.00064 0.000001000.00000 55 D9 -0.01403 0.00077 0.000001000.00000 56 D10 0.02765 -0.00838 0.000001000.00000 57 D11 -0.00260 -0.00193 0.000001000.00000 58 D12 0.01675 -0.00179 0.000001000.00000 59 D13 0.01000 -0.00637 0.000001000.00000 60 D14 -0.02025 0.00008 0.000001000.00000 61 D15 -0.00090 0.00021 0.000001000.00000 62 D16 -0.16002 0.08940 0.000001000.00000 63 D17 -0.02456 -0.04186 0.000001000.00000 64 D18 -0.09755 0.05738 0.000001000.00000 65 D19 -0.13007 0.06869 0.000001000.00000 66 D20 0.00539 -0.06257 0.000001000.00000 67 D21 -0.06760 0.03667 0.000001000.00000 68 D22 -0.00633 -0.01393 0.000001000.00000 69 D23 -0.09934 0.00703 0.000001000.00000 70 D24 0.05489 -0.01009 0.000001000.00000 71 D25 0.01526 -0.01365 0.000001000.00000 72 D26 -0.07775 0.00731 0.000001000.00000 73 D27 0.07647 -0.00981 0.000001000.00000 74 D28 0.00618 -0.00868 0.000001000.00000 75 D29 -0.08683 0.01228 0.000001000.00000 76 D30 0.06740 -0.00484 0.000001000.00000 77 D31 0.14859 -0.02324 0.000001000.00000 78 D32 0.04341 -0.01133 0.000001000.00000 79 D33 0.24470 -0.00599 0.000001000.00000 80 D34 0.13951 0.00593 0.000001000.00000 81 D35 0.19217 -0.08282 0.000001000.00000 82 D36 0.08698 -0.07090 0.000001000.00000 83 D37 -0.04418 -0.06614 0.000001000.00000 84 D38 0.02291 -0.11203 0.000001000.00000 85 D39 -0.10247 0.07413 0.000001000.00000 86 D40 0.05671 -0.07422 0.000001000.00000 87 D41 0.12380 -0.12012 0.000001000.00000 88 D42 -0.00158 0.06604 0.000001000.00000 RFO step: Lambda0=2.609312825D-06 Lambda=-7.48216726D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225219 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61178 -0.00044 0.00000 -0.00178 -0.00178 2.61000 R2 2.02965 -0.00008 0.00000 -0.00023 -0.00023 2.02941 R3 2.03008 -0.00004 0.00000 -0.00018 -0.00018 2.02990 R4 4.04763 -0.00031 0.00000 0.00310 0.00310 4.05073 R5 2.61011 -0.00025 0.00000 0.00021 0.00021 2.61032 R6 2.03395 0.00000 0.00000 0.00005 0.00005 2.03400 R7 2.02952 -0.00006 0.00000 -0.00016 -0.00016 2.02936 R8 2.02988 0.00001 0.00000 0.00012 0.00012 2.03000 R9 4.04605 0.00034 0.00000 -0.00309 -0.00309 4.04296 R10 2.61007 -0.00012 0.00000 0.00065 0.00065 2.61072 R11 2.02968 0.00005 0.00000 0.00016 0.00016 2.02984 R12 2.02938 0.00000 0.00000 -0.00001 -0.00001 2.02937 R13 2.61161 -0.00045 0.00000 -0.00195 -0.00195 2.60966 R14 2.03398 -0.00001 0.00000 -0.00001 -0.00001 2.03397 R15 2.02961 -0.00007 0.00000 -0.00023 -0.00023 2.02938 R16 2.03013 -0.00005 0.00000 -0.00017 -0.00017 2.02995 A1 2.08753 -0.00001 0.00000 -0.00010 -0.00010 2.08742 A2 2.07522 -0.00004 0.00000 0.00048 0.00048 2.07570 A3 1.80354 0.00012 0.00000 -0.00019 -0.00019 1.80335 A4 2.00148 0.00003 0.00000 0.00073 0.00073 2.00220 A5 1.76457 -0.00007 0.00000 -0.00029 -0.00029 1.76428 A6 1.59543 -0.00002 0.00000 -0.00168 -0.00168 1.59375 A7 2.12380 0.00001 0.00000 0.00019 0.00019 2.12399 A8 2.05037 -0.00006 0.00000 -0.00085 -0.00085 2.04952 A9 2.05046 0.00003 0.00000 -0.00043 -0.00043 2.05003 A10 2.08937 -0.00001 0.00000 -0.00071 -0.00071 2.08866 A11 2.07445 -0.00004 0.00000 -0.00085 -0.00085 2.07360 A12 1.80394 -0.00008 0.00000 0.00021 0.00021 1.80416 A13 2.00204 0.00000 0.00000 -0.00042 -0.00043 2.00161 A14 1.76351 0.00006 0.00000 0.00037 0.00037 1.76388 A15 1.59260 0.00012 0.00000 0.00347 0.00347 1.59607 A16 1.80445 -0.00008 0.00000 0.00047 0.00047 1.80491 A17 1.58892 0.00027 0.00000 0.00442 0.00442 1.59333 A18 1.76547 0.00000 0.00000 -0.00014 -0.00014 1.76533 A19 2.07530 -0.00007 0.00000 -0.00079 -0.00080 2.07451 A20 2.08853 0.00002 0.00000 -0.00100 -0.00100 2.08753 A21 2.00261 -0.00004 0.00000 -0.00051 -0.00051 2.00210 A22 2.12391 0.00002 0.00000 -0.00006 -0.00006 2.12384 A23 2.05056 0.00001 0.00000 -0.00034 -0.00034 2.05022 A24 2.05040 -0.00006 0.00000 -0.00067 -0.00067 2.04973 A25 1.80394 0.00002 0.00000 -0.00116 -0.00116 1.80279 A26 1.76412 -0.00007 0.00000 -0.00143 -0.00143 1.76269 A27 1.59573 0.00002 0.00000 -0.00070 -0.00070 1.59503 A28 2.08783 0.00003 0.00000 0.00106 0.00105 2.08889 A29 2.07468 -0.00004 0.00000 -0.00016 -0.00016 2.07452 A30 2.00156 0.00002 0.00000 0.00078 0.00077 2.00233 D1 -3.07059 -0.00004 0.00000 0.00199 0.00199 -3.06860 D2 -0.29916 -0.00010 0.00000 -0.00142 -0.00141 -0.30058 D3 0.60220 -0.00001 0.00000 -0.00050 -0.00050 0.60170 D4 -2.90955 -0.00007 0.00000 -0.00391 -0.00391 -2.91346 D5 -1.12905 -0.00005 0.00000 0.00145 0.00145 -1.12761 D6 1.64238 -0.00010 0.00000 -0.00196 -0.00196 1.64042 D7 -0.00452 0.00001 0.00000 -0.00268 -0.00268 -0.00720 D8 -2.17476 0.00000 0.00000 -0.00278 -0.00278 -2.17754 D9 2.09257 -0.00002 0.00000 -0.00324 -0.00324 2.08933 D10 2.16541 0.00002 0.00000 -0.00299 -0.00299 2.16242 D11 -0.00483 0.00000 0.00000 -0.00309 -0.00309 -0.00792 D12 -2.02068 -0.00001 0.00000 -0.00355 -0.00355 -2.02423 D13 -2.10203 0.00004 0.00000 -0.00266 -0.00266 -2.10469 D14 2.01092 0.00002 0.00000 -0.00276 -0.00276 2.00815 D15 -0.00493 0.00001 0.00000 -0.00323 -0.00323 -0.00816 D16 3.07541 -0.00007 0.00000 0.00139 0.00139 3.07680 D17 -0.59386 -0.00017 0.00000 -0.00286 -0.00286 -0.59672 D18 1.13403 -0.00008 0.00000 0.00111 0.00111 1.13514 D19 0.30400 0.00000 0.00000 0.00487 0.00487 0.30887 D20 2.91791 -0.00009 0.00000 0.00063 0.00063 2.91854 D21 -1.63739 -0.00001 0.00000 0.00460 0.00460 -1.63279 D22 -0.00508 0.00002 0.00000 -0.00203 -0.00203 -0.00711 D23 -2.10095 0.00003 0.00000 -0.00254 -0.00254 -2.10349 D24 2.16670 0.00000 0.00000 -0.00301 -0.00301 2.16369 D25 -2.17676 0.00003 0.00000 -0.00149 -0.00149 -2.17825 D26 2.01056 0.00004 0.00000 -0.00200 -0.00200 2.00856 D27 -0.00498 0.00002 0.00000 -0.00247 -0.00247 -0.00745 D28 2.09087 0.00000 0.00000 -0.00188 -0.00188 2.08899 D29 -0.00499 0.00001 0.00000 -0.00240 -0.00240 -0.00739 D30 -2.02053 -0.00002 0.00000 -0.00286 -0.00286 -2.02339 D31 -1.12830 0.00000 0.00000 0.00000 0.00000 -1.12829 D32 1.64385 -0.00009 0.00000 -0.00339 -0.00339 1.64047 D33 0.59579 0.00024 0.00000 0.00527 0.00527 0.60106 D34 -2.91525 0.00016 0.00000 0.00188 0.00188 -2.91337 D35 -3.07207 0.00005 0.00000 0.00033 0.00033 -3.07175 D36 -0.29992 -0.00003 0.00000 -0.00306 -0.00306 -0.30299 D37 1.13281 0.00003 0.00000 0.00154 0.00153 1.13434 D38 3.07421 -0.00002 0.00000 -0.00056 -0.00056 3.07366 D39 -0.59887 0.00000 0.00000 0.00311 0.00311 -0.59576 D40 -1.63937 0.00010 0.00000 0.00486 0.00486 -1.63452 D41 0.30203 0.00005 0.00000 0.00277 0.00276 0.30480 D42 2.91213 0.00007 0.00000 0.00644 0.00644 2.91857 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.009146 0.001800 NO RMS Displacement 0.002253 0.001200 NO Predicted change in Energy=-2.434782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590898 1.193483 2.234281 2 6 0 0.025602 0.019084 1.777329 3 1 0 1.426547 1.153108 2.907605 4 1 0 -0.031708 2.062084 2.342672 5 6 0 -0.994127 0.018957 0.845554 6 1 0 0.604605 -0.882488 1.879540 7 1 0 -1.369291 -0.913826 0.468176 8 1 0 -1.713209 0.816774 0.865001 9 6 0 -0.065227 0.826046 -0.904577 10 6 0 1.229781 1.076384 -0.493577 11 1 0 -0.766860 1.638918 -0.931705 12 1 0 -0.253959 0.046077 -1.618213 13 6 0 1.513296 2.012558 0.481250 14 1 0 1.965063 0.311757 -0.675778 15 1 0 2.524400 2.137068 0.821007 16 1 0 0.906389 2.896720 0.543197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381151 0.000000 3 H 1.073920 2.127482 0.000000 4 H 1.074176 2.120553 1.808838 0.000000 5 C 2.412546 1.381322 3.376094 2.709609 0.000000 6 H 2.106106 1.076348 2.424079 3.047932 2.106579 7 H 3.376717 2.128363 4.247321 3.762831 1.073893 8 H 2.706612 2.119461 3.760774 2.561592 1.074230 9 C 3.227684 2.802153 4.106713 3.474700 2.139441 10 C 2.804121 2.779379 3.407732 3.256880 2.803068 11 H 3.473526 3.254339 4.448296 3.382463 2.415486 12 H 4.107559 3.407139 4.953044 4.449977 2.572690 13 C 2.143553 2.804816 2.575534 2.419583 3.224024 14 H 3.336797 3.140844 3.720014 4.020172 3.340207 15 H 2.574127 3.412389 2.554868 2.975697 4.106949 16 H 2.420810 3.252639 2.983483 2.194255 3.461922 6 7 8 9 10 6 H 0.000000 7 H 2.426766 0.000000 8 H 3.047793 1.808515 0.000000 9 C 3.334528 2.571418 2.418127 0.000000 10 C 3.140017 3.411902 3.251818 1.381534 0.000000 11 H 4.017649 2.973061 2.190810 1.074144 2.120136 12 H 3.719361 2.553115 2.981566 1.073894 2.127869 13 C 3.340992 4.107700 3.462297 2.412481 1.380974 14 H 3.131568 3.732103 4.019792 2.106874 1.076332 15 H 3.731465 4.959160 4.438743 3.376771 2.128196 16 H 4.019864 4.438988 3.360362 2.706987 2.119695 11 12 13 14 15 11 H 0.000000 12 H 1.808730 0.000000 13 C 2.708350 3.376091 0.000000 14 H 3.047992 2.425454 2.106071 0.000000 15 H 3.761986 4.247507 1.073903 2.425899 0.000000 16 H 2.560696 3.760887 1.074205 3.047742 1.808924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076251 -1.203485 -0.175104 2 6 0 1.389603 0.005732 0.414117 3 1 0 1.283420 -2.118078 0.348255 4 1 0 1.104502 -1.282473 -1.246000 5 6 0 1.065247 1.209027 -0.181639 6 1 0 1.565170 0.009096 1.476044 7 1 0 1.270510 2.129195 0.332563 8 1 0 1.088943 1.279061 -1.253322 9 6 0 -1.074177 1.203505 -0.175109 10 6 0 -1.389752 -0.005624 0.414005 11 1 0 -1.101854 1.281323 -1.246073 12 1 0 -1.282542 2.118487 0.347041 13 6 0 -1.067285 -1.208956 -0.181895 14 1 0 -1.566343 -0.009496 1.475745 15 1 0 -1.271379 -2.128982 0.333047 16 1 0 -1.089738 -1.279333 -1.253556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355554 3.7565398 2.3796456 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8209206162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602800940 A.U. after 10 cycles Convg = 0.4328D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093318 -0.000296978 0.000125083 2 6 0.000419684 0.000244948 0.000321921 3 1 0.000002969 0.000086494 0.000011898 4 1 -0.000004103 0.000020961 -0.000081872 5 6 -0.000138358 0.000091153 -0.000566417 6 1 -0.000062547 -0.000058153 0.000043832 7 1 0.000044857 -0.000029424 -0.000046415 8 1 -0.000103207 -0.000044192 0.000064345 9 6 -0.000487562 -0.000274614 0.000354591 10 6 0.000340652 0.000239390 0.000232894 11 1 0.000025200 0.000091697 -0.000163947 12 1 -0.000062266 0.000009851 -0.000037384 13 6 0.000124816 -0.000071881 -0.000284878 14 1 0.000013261 -0.000003559 -0.000070220 15 1 -0.000014924 -0.000020112 0.000036020 16 1 -0.000005152 0.000014420 0.000060547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566417 RMS 0.000186356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000453999 RMS 0.000083208 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08869 0.00617 0.01412 0.01604 0.02049 Eigenvalues --- 0.02340 0.04106 0.04737 0.05200 0.05517 Eigenvalues --- 0.06041 0.06285 0.06494 0.06602 0.06895 Eigenvalues --- 0.07850 0.08047 0.08216 0.08423 0.08612 Eigenvalues --- 0.09757 0.10044 0.12081 0.14958 0.14977 Eigenvalues --- 0.15891 0.19243 0.32232 0.34353 0.34430 Eigenvalues --- 0.34438 0.34439 0.34441 0.34446 0.34523 Eigenvalues --- 0.34566 0.34596 0.36358 0.38665 0.40693 Eigenvalues --- 0.40739 0.550071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 R5 R10 D1 1 0.60037 -0.58261 0.15348 0.14239 0.11829 D42 A3 A12 R1 R13 1 0.11824 -0.11794 0.10786 -0.10722 -0.10605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01913 -0.10722 0.00044 -0.08869 2 R2 -0.00013 0.00405 -0.00004 0.00617 3 R3 -0.00079 -0.00463 -0.00001 0.01412 4 R4 -0.63246 0.60037 -0.00003 0.01604 5 R5 -0.03179 0.15348 0.00000 0.02049 6 R6 -0.00226 -0.00005 -0.00009 0.02340 7 R7 -0.00549 0.00691 -0.00002 0.04106 8 R8 -0.00474 0.00031 0.00015 0.04737 9 R9 0.44253 -0.58261 -0.00004 0.05200 10 R10 -0.04180 0.14239 -0.00003 0.05517 11 R11 -0.00498 -0.00405 0.00008 0.06041 12 R12 -0.00527 -0.00026 0.00005 0.06285 13 R13 0.03280 -0.10605 0.00008 0.06494 14 R14 -0.00226 0.00000 0.00000 0.06602 15 R15 -0.00014 0.00122 -0.00002 0.06895 16 R16 -0.00079 -0.00452 -0.00004 0.07850 17 A1 -0.00750 0.03377 -0.00002 0.08047 18 A2 -0.03277 0.04267 0.00005 0.08216 19 A3 0.12187 -0.11794 0.00000 0.08423 20 A4 -0.01516 0.01776 -0.00001 0.08612 21 A5 -0.02269 0.02162 0.00004 0.09757 22 A6 0.00296 -0.08749 -0.00004 0.10044 23 A7 0.02927 0.02915 -0.00010 0.12081 24 A8 -0.01423 -0.00365 -0.00004 0.14958 25 A9 -0.02393 -0.02759 0.00002 0.14977 26 A10 0.01689 -0.03171 -0.00003 0.15891 27 A11 0.03354 -0.02724 0.00000 0.19243 28 A12 -0.10071 0.10786 -0.00005 0.32232 29 A13 0.01335 -0.01120 0.00003 0.34353 30 A14 0.00033 -0.02828 0.00002 0.34430 31 A15 -0.02001 0.05609 -0.00002 0.34438 32 A16 -0.04700 0.09594 0.00000 0.34439 33 A17 0.08423 0.01435 -0.00001 0.34441 34 A18 -0.04281 -0.00157 0.00002 0.34446 35 A19 0.07356 -0.03053 0.00002 0.34523 36 A20 0.08885 -0.03943 0.00004 0.34566 37 A21 -0.16413 0.01403 0.00000 0.34596 38 A22 0.00746 0.02689 0.00018 0.36358 39 A23 -0.00943 -0.02726 0.00001 0.38665 40 A24 -0.03081 -0.00415 -0.00048 0.40693 41 A25 0.14230 -0.09775 -0.00004 0.40739 42 A26 -0.02033 -0.00522 0.00026 0.55007 43 A27 -0.01437 -0.08373 0.000001000.00000 44 A28 -0.01618 0.03526 0.000001000.00000 45 A29 -0.02909 0.03971 0.000001000.00000 46 A30 -0.01319 0.02010 0.000001000.00000 47 D1 -0.05960 0.11829 0.000001000.00000 48 D2 -0.09182 0.10582 0.000001000.00000 49 D3 0.05967 -0.08198 0.000001000.00000 50 D4 0.02745 -0.09445 0.000001000.00000 51 D5 -0.00592 0.07851 0.000001000.00000 52 D6 -0.03814 0.06604 0.000001000.00000 53 D7 -0.00347 -0.02682 0.000001000.00000 54 D8 -0.03359 -0.02468 0.000001000.00000 55 D9 -0.01437 -0.02568 0.000001000.00000 56 D10 0.02734 -0.02755 0.000001000.00000 57 D11 -0.00279 -0.02541 0.000001000.00000 58 D12 0.01643 -0.02640 0.000001000.00000 59 D13 0.00977 -0.02671 0.000001000.00000 60 D14 -0.02036 -0.02457 0.000001000.00000 61 D15 -0.00114 -0.02557 0.000001000.00000 62 D16 -0.16001 0.08719 0.000001000.00000 63 D17 -0.02491 -0.06028 0.000001000.00000 64 D18 -0.09761 0.06163 0.000001000.00000 65 D19 -0.12976 0.09479 0.000001000.00000 66 D20 0.00534 -0.05269 0.000001000.00000 67 D21 -0.06735 0.06922 0.000001000.00000 68 D22 -0.00625 -0.02717 0.000001000.00000 69 D23 -0.09943 -0.01531 0.000001000.00000 70 D24 0.05479 -0.03280 0.000001000.00000 71 D25 0.01524 -0.02339 0.000001000.00000 72 D26 -0.07794 -0.01152 0.000001000.00000 73 D27 0.07628 -0.02902 0.000001000.00000 74 D28 0.00607 -0.02130 0.000001000.00000 75 D29 -0.08711 -0.00943 0.000001000.00000 76 D30 0.06712 -0.02693 0.000001000.00000 77 D31 0.14868 -0.02539 0.000001000.00000 78 D32 0.04317 -0.04039 0.000001000.00000 79 D33 0.24502 0.03881 0.000001000.00000 80 D34 0.13950 0.02381 0.000001000.00000 81 D35 0.19258 -0.07205 0.000001000.00000 82 D36 0.08706 -0.08705 0.000001000.00000 83 D37 -0.04411 -0.04617 0.000001000.00000 84 D38 0.02287 -0.10463 0.000001000.00000 85 D39 -0.10233 0.09855 0.000001000.00000 86 D40 0.05704 -0.02648 0.000001000.00000 87 D41 0.12402 -0.08494 0.000001000.00000 88 D42 -0.00118 0.11824 0.000001000.00000 RFO step: Lambda0=2.185277183D-06 Lambda=-2.49855982D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122071 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61000 -0.00014 0.00000 0.00039 0.00039 2.61039 R2 2.02941 0.00001 0.00000 0.00002 0.00002 2.02944 R3 2.02990 0.00001 0.00000 0.00011 0.00011 2.03001 R4 4.05073 0.00013 0.00000 -0.00393 -0.00393 4.04680 R5 2.61032 0.00045 0.00000 0.00004 0.00004 2.61036 R6 2.03400 0.00002 0.00000 0.00004 0.00004 2.03404 R7 2.02936 0.00003 0.00000 0.00005 0.00005 2.02941 R8 2.03000 0.00004 0.00000 0.00007 0.00007 2.03007 R9 4.04296 -0.00027 0.00000 0.00077 0.00077 4.04373 R10 2.61072 0.00041 0.00000 -0.00009 -0.00009 2.61063 R11 2.02984 0.00006 0.00000 0.00014 0.00014 2.02998 R12 2.02937 0.00003 0.00000 0.00006 0.00006 2.02942 R13 2.60966 -0.00014 0.00000 0.00044 0.00044 2.61010 R14 2.03397 0.00002 0.00000 0.00006 0.00006 2.03403 R15 2.02938 0.00000 0.00000 0.00002 0.00002 2.02940 R16 2.02995 0.00002 0.00000 0.00011 0.00011 2.03006 A1 2.08742 0.00004 0.00000 0.00011 0.00011 2.08753 A2 2.07570 0.00000 0.00000 -0.00051 -0.00052 2.07519 A3 1.80335 -0.00001 0.00000 0.00065 0.00065 1.80400 A4 2.00220 -0.00001 0.00000 -0.00028 -0.00028 2.00192 A5 1.76428 -0.00001 0.00000 0.00010 0.00010 1.76438 A6 1.59375 -0.00004 0.00000 0.00055 0.00055 1.59430 A7 2.12399 0.00002 0.00000 -0.00025 -0.00025 2.12374 A8 2.04952 0.00002 0.00000 0.00014 0.00014 2.04965 A9 2.05003 -0.00004 0.00000 -0.00009 -0.00009 2.04993 A10 2.08866 0.00001 0.00000 -0.00014 -0.00014 2.08852 A11 2.07360 -0.00002 0.00000 0.00022 0.00022 2.07382 A12 1.80416 0.00001 0.00000 -0.00012 -0.00012 1.80403 A13 2.00161 -0.00001 0.00000 0.00000 0.00000 2.00161 A14 1.76388 -0.00002 0.00000 0.00001 0.00001 1.76389 A15 1.59607 0.00005 0.00000 -0.00002 -0.00002 1.59606 A16 1.80491 0.00001 0.00000 -0.00022 -0.00023 1.80469 A17 1.59333 0.00010 0.00000 0.00092 0.00092 1.59426 A18 1.76533 -0.00001 0.00000 -0.00032 -0.00032 1.76501 A19 2.07451 -0.00002 0.00000 0.00005 0.00005 2.07455 A20 2.08753 0.00001 0.00000 0.00009 0.00009 2.08762 A21 2.00210 -0.00004 0.00000 -0.00032 -0.00032 2.00178 A22 2.12384 0.00003 0.00000 -0.00030 -0.00030 2.12354 A23 2.05022 -0.00004 0.00000 -0.00010 -0.00010 2.05011 A24 2.04973 0.00001 0.00000 0.00017 0.00017 2.04990 A25 1.80279 -0.00002 0.00000 0.00077 0.00077 1.80356 A26 1.76269 -0.00001 0.00000 0.00044 0.00044 1.76313 A27 1.59503 -0.00003 0.00000 0.00028 0.00028 1.59531 A28 2.08889 0.00004 0.00000 -0.00025 -0.00025 2.08864 A29 2.07452 0.00000 0.00000 -0.00024 -0.00024 2.07428 A30 2.00233 -0.00001 0.00000 -0.00029 -0.00029 2.00205 D1 -3.06860 0.00001 0.00000 -0.00128 -0.00128 -3.06989 D2 -0.30058 0.00002 0.00000 -0.00190 -0.00190 -0.30248 D3 0.60170 -0.00005 0.00000 0.00022 0.00022 0.60192 D4 -2.91346 -0.00005 0.00000 -0.00040 -0.00040 -2.91385 D5 -1.12761 0.00001 0.00000 -0.00065 -0.00065 -1.12825 D6 1.64042 0.00001 0.00000 -0.00126 -0.00126 1.63916 D7 -0.00720 0.00002 0.00000 0.00176 0.00176 -0.00544 D8 -2.17754 -0.00001 0.00000 0.00154 0.00154 -2.17600 D9 2.08933 0.00001 0.00000 0.00172 0.00172 2.09105 D10 2.16242 0.00006 0.00000 0.00218 0.00218 2.16460 D11 -0.00792 0.00003 0.00000 0.00196 0.00196 -0.00596 D12 -2.02423 0.00005 0.00000 0.00214 0.00214 -2.02210 D13 -2.10469 0.00003 0.00000 0.00203 0.00203 -2.10266 D14 2.00815 0.00001 0.00000 0.00181 0.00181 2.00996 D15 -0.00816 0.00002 0.00000 0.00199 0.00199 -0.00617 D16 3.07680 -0.00003 0.00000 -0.00168 -0.00168 3.07512 D17 -0.59672 -0.00007 0.00000 -0.00152 -0.00152 -0.59824 D18 1.13514 -0.00002 0.00000 -0.00154 -0.00154 1.13360 D19 0.30887 -0.00005 0.00000 -0.00111 -0.00111 0.30777 D20 2.91854 -0.00009 0.00000 -0.00095 -0.00095 2.91760 D21 -1.63279 -0.00003 0.00000 -0.00097 -0.00097 -1.63375 D22 -0.00711 0.00002 0.00000 0.00186 0.00186 -0.00525 D23 -2.10349 0.00001 0.00000 0.00158 0.00158 -2.10191 D24 2.16369 0.00003 0.00000 0.00173 0.00173 2.16543 D25 -2.17825 0.00002 0.00000 0.00206 0.00206 -2.17619 D26 2.00856 0.00001 0.00000 0.00178 0.00178 2.01034 D27 -0.00745 0.00003 0.00000 0.00193 0.00193 -0.00551 D28 2.08899 0.00002 0.00000 0.00206 0.00206 2.09105 D29 -0.00739 0.00001 0.00000 0.00178 0.00178 -0.00561 D30 -2.02339 0.00003 0.00000 0.00193 0.00193 -2.02146 D31 -1.12829 -0.00002 0.00000 -0.00030 -0.00030 -1.12859 D32 1.64047 -0.00001 0.00000 -0.00097 -0.00097 1.63949 D33 0.60106 0.00011 0.00000 0.00069 0.00069 0.60174 D34 -2.91337 0.00011 0.00000 0.00001 0.00001 -2.91336 D35 -3.07175 -0.00001 0.00000 0.00022 0.00022 -3.07153 D36 -0.30299 0.00000 0.00000 -0.00046 -0.00046 -0.30345 D37 1.13434 -0.00002 0.00000 -0.00100 -0.00100 1.13334 D38 3.07366 -0.00003 0.00000 -0.00002 -0.00002 3.07364 D39 -0.59576 0.00003 0.00000 -0.00171 -0.00171 -0.59747 D40 -1.63452 -0.00002 0.00000 -0.00026 -0.00026 -1.63478 D41 0.30480 -0.00003 0.00000 0.00071 0.00071 0.30551 D42 2.91857 0.00003 0.00000 -0.00098 -0.00098 2.91759 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003687 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-1.567639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590854 1.194368 2.233298 2 6 0 0.025841 0.019148 1.777483 3 1 0 1.425796 1.155060 2.907581 4 1 0 -0.032542 2.062576 2.340851 5 6 0 -0.993921 0.018086 0.845713 6 1 0 0.605281 -0.882134 1.879997 7 1 0 -1.367813 -0.915121 0.468054 8 1 0 -1.714069 0.814989 0.865213 9 6 0 -0.065606 0.826960 -0.904404 10 6 0 1.229633 1.076230 -0.493640 11 1 0 -0.766736 1.640377 -0.931171 12 1 0 -0.255118 0.047607 -1.618554 13 6 0 1.513622 2.011606 0.482145 14 1 0 1.964258 0.311031 -0.676273 15 1 0 2.524895 2.135296 0.821724 16 1 0 0.907825 2.896624 0.543746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381358 0.000000 3 H 1.073932 2.127743 0.000000 4 H 1.074232 2.120469 1.808734 0.000000 5 C 2.412580 1.381344 3.376246 2.709174 0.000000 6 H 2.106393 1.076369 2.424733 3.048036 2.106559 7 H 3.376745 2.128317 4.247492 3.762578 1.073917 8 H 2.707075 2.119643 3.761073 2.561545 1.074266 9 C 3.226624 2.802399 4.106477 3.472682 2.139849 10 C 2.803246 2.779305 3.407785 3.255811 2.803163 11 H 3.472152 3.254745 4.447330 3.379855 2.416766 12 H 4.107005 3.407758 4.953566 4.448205 2.572802 13 C 2.141475 2.803797 2.573737 2.418266 3.223984 14 H 3.336484 3.140632 3.721066 4.019721 3.339623 15 H 2.572626 3.411279 2.553367 2.975487 4.106728 16 H 2.419242 3.252671 2.981452 2.193060 3.463207 6 7 8 9 10 6 H 0.000000 7 H 2.426473 0.000000 8 H 3.047852 1.808566 0.000000 9 C 3.335263 2.571814 2.418495 0.000000 10 C 3.139929 3.411313 3.252708 1.381487 0.000000 11 H 4.018477 2.974844 2.192191 1.074219 2.120185 12 H 3.720828 2.553207 2.981025 1.073925 2.127905 13 C 3.339582 4.107139 3.463614 2.412440 1.381208 14 H 3.131290 3.730366 4.019980 2.106792 1.076363 15 H 3.729577 4.958155 4.440036 3.376678 2.128264 16 H 4.019467 4.440006 3.363164 2.707068 2.119804 11 12 13 14 15 11 H 0.000000 12 H 1.808636 0.000000 13 C 2.708376 3.376192 0.000000 14 H 3.048025 2.425472 2.106409 0.000000 15 H 3.761970 4.247573 1.073912 2.426159 0.000000 16 H 2.560799 3.760967 1.074263 3.047915 1.808814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073965 -1.204298 -0.175933 2 6 0 1.389601 0.004157 0.414118 3 1 0 1.280989 -2.119721 0.346055 4 1 0 1.101892 -1.282061 -1.246983 5 6 0 1.066718 1.208267 -0.180843 6 1 0 1.565175 0.006694 1.476068 7 1 0 1.272253 2.127746 0.334531 8 1 0 1.091275 1.279456 -1.252466 9 6 0 -1.073122 1.204254 -0.175967 10 6 0 -1.389691 -0.004104 0.414085 11 1 0 -1.100909 1.281352 -1.247056 12 1 0 -1.280920 2.119906 0.345297 13 6 0 -1.067500 -1.208174 -0.181015 14 1 0 -1.566085 -0.006912 1.475892 15 1 0 -1.272340 -2.127645 0.334641 16 1 0 -1.091159 -1.279421 -1.252652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354501 3.7578775 2.3801812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312193244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602801290 A.U. after 10 cycles Convg = 0.2760D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025205 -0.000136490 0.000056007 2 6 0.000216561 0.000155495 0.000114386 3 1 0.000001372 0.000058858 0.000007909 4 1 -0.000007527 -0.000018901 -0.000029604 5 6 -0.000097874 0.000022172 -0.000238205 6 1 -0.000058369 -0.000033487 0.000055512 7 1 0.000043264 -0.000011757 -0.000042356 8 1 -0.000042139 -0.000030545 0.000013302 9 6 -0.000230708 -0.000136731 0.000113025 10 6 0.000113733 0.000117963 0.000127229 11 1 0.000022186 0.000031092 -0.000055386 12 1 -0.000048173 -0.000001825 -0.000004426 13 6 0.000075856 -0.000025804 -0.000102006 14 1 0.000010689 0.000023916 -0.000052397 15 1 -0.000004171 -0.000014197 0.000022222 16 1 0.000030506 0.000000241 0.000014788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238205 RMS 0.000085296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000224164 RMS 0.000042095 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 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 --- -0.07992 0.00135 0.01411 0.01538 0.02045 Eigenvalues --- 0.02577 0.04004 0.04158 0.05168 0.05524 Eigenvalues --- 0.06033 0.06230 0.06432 0.06684 0.06885 Eigenvalues --- 0.07845 0.08055 0.08206 0.08432 0.08611 Eigenvalues --- 0.09755 0.10049 0.11976 0.14959 0.14975 Eigenvalues --- 0.15883 0.19245 0.32237 0.34352 0.34435 Eigenvalues --- 0.34437 0.34440 0.34441 0.34442 0.34518 Eigenvalues --- 0.34565 0.34596 0.36382 0.38663 0.39894 Eigenvalues --- 0.40739 0.550711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R9 R4 D42 R5 D4 1 0.60990 -0.54637 -0.14927 -0.14863 0.14421 R10 D36 D38 D17 A12 1 -0.13722 0.12636 0.11494 0.11419 -0.11108 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01910 0.10594 -0.00021 -0.07992 2 R2 -0.00012 -0.00347 0.00007 0.00135 3 R3 -0.00077 0.00390 -0.00001 0.01411 4 R4 -0.63217 -0.54637 -0.00004 0.01538 5 R5 -0.03181 -0.14863 0.00001 0.02045 6 R6 -0.00225 -0.00031 -0.00009 0.02577 7 R7 -0.00548 -0.00661 0.00005 0.04004 8 R8 -0.00472 -0.00083 -0.00003 0.04158 9 R9 0.44268 0.60990 -0.00002 0.05168 10 R10 -0.04176 -0.13722 -0.00002 0.05524 11 R11 -0.00495 0.00268 0.00000 0.06033 12 R12 -0.00525 0.00008 -0.00002 0.06230 13 R13 0.03288 0.10422 0.00001 0.06432 14 R14 -0.00225 -0.00042 0.00003 0.06684 15 R15 -0.00013 -0.00074 0.00000 0.06885 16 R16 -0.00077 0.00386 -0.00002 0.07845 17 A1 -0.00759 -0.03831 0.00000 0.08055 18 A2 -0.03285 -0.03527 0.00000 0.08206 19 A3 0.12188 0.10993 -0.00001 0.08432 20 A4 -0.01519 -0.01998 -0.00002 0.08611 21 A5 -0.02265 -0.02191 0.00002 0.09755 22 A6 0.00304 0.09525 0.00000 0.10049 23 A7 0.02920 -0.02454 -0.00006 0.11976 24 A8 -0.01418 0.00664 -0.00001 0.14959 25 A9 -0.02392 0.03224 -0.00002 0.14975 26 A10 0.01679 0.04305 -0.00003 0.15883 27 A11 0.03360 0.02592 0.00000 0.19245 28 A12 -0.10071 -0.11108 -0.00001 0.32237 29 A13 0.01334 0.01327 0.00001 0.34352 30 A14 0.00038 0.02762 -0.00001 0.34435 31 A15 -0.01997 -0.07752 0.00001 0.34437 32 A16 -0.04694 -0.09924 0.00001 0.34440 33 A17 0.08448 -0.05767 -0.00001 0.34441 34 A18 -0.04291 0.00653 -0.00001 0.34442 35 A19 0.07360 0.03351 0.00002 0.34518 36 A20 0.08895 0.04767 0.00001 0.34565 37 A21 -0.16437 -0.00480 0.00000 0.34596 38 A22 0.00715 -0.01887 0.00005 0.36382 39 A23 -0.00930 0.03140 0.00001 0.38663 40 A24 -0.03072 0.00506 -0.00023 0.39894 41 A25 0.14226 0.08990 0.00000 0.40739 42 A26 -0.02025 0.00377 0.00018 0.55071 43 A27 -0.01429 0.09460 0.000001000.00000 44 A28 -0.01627 -0.03810 0.000001000.00000 45 A29 -0.02921 -0.03457 0.000001000.00000 46 A30 -0.01323 -0.02295 0.000001000.00000 47 D1 -0.05981 -0.10496 0.000001000.00000 48 D2 -0.09199 -0.05474 0.000001000.00000 49 D3 0.05953 0.09399 0.000001000.00000 50 D4 0.02735 0.14421 0.000001000.00000 51 D5 -0.00605 -0.07328 0.000001000.00000 52 D6 -0.03824 -0.02306 0.000001000.00000 53 D7 -0.00325 0.00047 0.000001000.00000 54 D8 -0.03343 0.00510 0.000001000.00000 55 D9 -0.01418 0.00666 0.000001000.00000 56 D10 0.02754 -0.00708 0.000001000.00000 57 D11 -0.00265 -0.00245 0.000001000.00000 58 D12 0.01661 -0.00088 0.000001000.00000 59 D13 0.00994 -0.00844 0.000001000.00000 60 D14 -0.02024 -0.00381 0.000001000.00000 61 D15 -0.00099 -0.00225 0.000001000.00000 62 D16 -0.15994 -0.05878 0.000001000.00000 63 D17 -0.02490 0.11419 0.000001000.00000 64 D18 -0.09756 -0.03556 0.000001000.00000 65 D19 -0.12974 -0.10379 0.000001000.00000 66 D20 0.00530 0.06919 0.000001000.00000 67 D21 -0.06736 -0.08057 0.000001000.00000 68 D22 -0.00619 -0.00480 0.000001000.00000 69 D23 -0.09948 -0.00660 0.000001000.00000 70 D24 0.05497 0.01075 0.000001000.00000 71 D25 0.01537 -0.01954 0.000001000.00000 72 D26 -0.07792 -0.02135 0.000001000.00000 73 D27 0.07654 -0.00399 0.000001000.00000 74 D28 0.00620 -0.01877 0.000001000.00000 75 D29 -0.08709 -0.02058 0.000001000.00000 76 D30 0.06737 -0.00323 0.000001000.00000 77 D31 0.14849 0.03302 0.000001000.00000 78 D32 0.04295 0.08748 0.000001000.00000 79 D33 0.24519 -0.08367 0.000001000.00000 80 D34 0.13964 -0.02921 0.000001000.00000 81 D35 0.19246 0.07190 0.000001000.00000 82 D36 0.08691 0.12636 0.000001000.00000 83 D37 -0.04409 0.06517 0.000001000.00000 84 D38 0.02294 0.11494 0.000001000.00000 85 D39 -0.10232 -0.08945 0.000001000.00000 86 D40 0.05708 0.00535 0.000001000.00000 87 D41 0.12411 0.05512 0.000001000.00000 88 D42 -0.00115 -0.14927 0.000001000.00000 RFO step: Lambda0=5.536334428D-07 Lambda=-4.13650027D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00625166 RMS(Int)= 0.00001611 Iteration 2 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61039 -0.00006 0.00000 0.00067 0.00067 2.61106 R2 2.02944 0.00000 0.00000 0.00011 0.00011 2.02955 R3 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03004 R4 4.04680 0.00007 0.00000 -0.00539 -0.00539 4.04141 R5 2.61036 0.00022 0.00000 0.00010 0.00010 2.61046 R6 2.03404 0.00000 0.00000 -0.00007 -0.00007 2.03397 R7 2.02941 0.00001 0.00000 0.00006 0.00006 2.02947 R8 2.03007 0.00001 0.00000 -0.00020 -0.00020 2.02987 R9 4.04373 -0.00013 0.00000 -0.00172 -0.00172 4.04201 R10 2.61063 0.00021 0.00000 -0.00038 -0.00038 2.61026 R11 2.02998 0.00001 0.00000 -0.00013 -0.00013 2.02985 R12 2.02942 0.00001 0.00000 -0.00001 -0.00001 2.02942 R13 2.61010 -0.00004 0.00000 0.00130 0.00130 2.61140 R14 2.03403 0.00000 0.00000 -0.00009 -0.00009 2.03394 R15 2.02940 0.00000 0.00000 0.00018 0.00018 2.02958 R16 2.03006 -0.00002 0.00000 -0.00011 -0.00011 2.02995 A1 2.08753 0.00002 0.00000 0.00084 0.00085 2.08838 A2 2.07519 -0.00001 0.00000 -0.00178 -0.00178 2.07340 A3 1.80400 -0.00001 0.00000 0.00032 0.00031 1.80430 A4 2.00192 -0.00001 0.00000 -0.00045 -0.00045 2.00148 A5 1.76438 0.00000 0.00000 0.00037 0.00038 1.76477 A6 1.59430 -0.00001 0.00000 0.00193 0.00194 1.59624 A7 2.12374 0.00004 0.00000 -0.00003 -0.00004 2.12370 A8 2.04965 0.00000 0.00000 0.00004 0.00004 2.04970 A9 2.04993 -0.00003 0.00000 -0.00048 -0.00048 2.04946 A10 2.08852 0.00001 0.00000 -0.00110 -0.00110 2.08742 A11 2.07382 0.00000 0.00000 0.00144 0.00144 2.07526 A12 1.80403 0.00000 0.00000 0.00113 0.00111 1.80515 A13 2.00161 0.00000 0.00000 0.00026 0.00025 2.00186 A14 1.76389 -0.00002 0.00000 -0.00029 -0.00028 1.76361 A15 1.59606 0.00001 0.00000 -0.00200 -0.00200 1.59406 A16 1.80469 0.00000 0.00000 -0.00020 -0.00022 1.80447 A17 1.59426 0.00004 0.00000 0.00011 0.00011 1.59437 A18 1.76501 -0.00001 0.00000 -0.00150 -0.00150 1.76352 A19 2.07455 -0.00001 0.00000 -0.00020 -0.00020 2.07436 A20 2.08762 0.00001 0.00000 0.00096 0.00096 2.08858 A21 2.00178 -0.00002 0.00000 0.00002 0.00002 2.00180 A22 2.12354 0.00005 0.00000 0.00004 0.00003 2.12357 A23 2.05011 -0.00003 0.00000 -0.00072 -0.00072 2.04940 A24 2.04990 -0.00001 0.00000 -0.00015 -0.00015 2.04975 A25 1.80356 -0.00002 0.00000 0.00184 0.00183 1.80539 A26 1.76313 0.00000 0.00000 0.00205 0.00206 1.76519 A27 1.59531 -0.00001 0.00000 -0.00012 -0.00011 1.59520 A28 2.08864 0.00003 0.00000 -0.00105 -0.00105 2.08759 A29 2.07428 -0.00001 0.00000 -0.00027 -0.00027 2.07401 A30 2.00205 -0.00001 0.00000 -0.00064 -0.00064 2.00141 D1 -3.06989 0.00001 0.00000 -0.00434 -0.00434 -3.07422 D2 -0.30248 0.00002 0.00000 -0.00585 -0.00585 -0.30833 D3 0.60192 -0.00001 0.00000 -0.00134 -0.00134 0.60058 D4 -2.91385 0.00000 0.00000 -0.00285 -0.00286 -2.91671 D5 -1.12825 0.00001 0.00000 -0.00325 -0.00324 -1.13150 D6 1.63916 0.00002 0.00000 -0.00476 -0.00475 1.63440 D7 -0.00544 0.00002 0.00000 0.00979 0.00979 0.00435 D8 -2.17600 0.00000 0.00000 0.00936 0.00935 -2.16665 D9 2.09105 0.00001 0.00000 0.00979 0.00979 2.10083 D10 2.16460 0.00004 0.00000 0.01101 0.01101 2.17561 D11 -0.00596 0.00002 0.00000 0.01057 0.01057 0.00461 D12 -2.02210 0.00003 0.00000 0.01101 0.01101 -2.01109 D13 -2.10266 0.00003 0.00000 0.01104 0.01104 -2.09162 D14 2.00996 0.00001 0.00000 0.01060 0.01060 2.02057 D15 -0.00617 0.00002 0.00000 0.01103 0.01103 0.00487 D16 3.07512 -0.00003 0.00000 -0.00612 -0.00612 3.06899 D17 -0.59824 -0.00003 0.00000 -0.00480 -0.00480 -0.60304 D18 1.13360 -0.00002 0.00000 -0.00603 -0.00604 1.12756 D19 0.30777 -0.00005 0.00000 -0.00471 -0.00472 0.30305 D20 2.91760 -0.00004 0.00000 -0.00340 -0.00340 2.91420 D21 -1.63375 -0.00003 0.00000 -0.00463 -0.00463 -1.63838 D22 -0.00525 0.00001 0.00000 0.00957 0.00957 0.00432 D23 -2.10191 0.00001 0.00000 0.00978 0.00978 -2.09213 D24 2.16543 0.00002 0.00000 0.00991 0.00991 2.17534 D25 -2.17619 0.00001 0.00000 0.01045 0.01045 -2.16574 D26 2.01034 0.00001 0.00000 0.01066 0.01066 2.02100 D27 -0.00551 0.00002 0.00000 0.01079 0.01079 0.00528 D28 2.09105 0.00001 0.00000 0.01068 0.01068 2.10173 D29 -0.00561 0.00001 0.00000 0.01089 0.01089 0.00528 D30 -2.02146 0.00002 0.00000 0.01102 0.01102 -2.01044 D31 -1.12859 0.00000 0.00000 -0.00257 -0.00257 -1.13115 D32 1.63949 0.00001 0.00000 -0.00510 -0.00510 1.63439 D33 0.60174 0.00004 0.00000 -0.00263 -0.00263 0.59912 D34 -2.91336 0.00004 0.00000 -0.00516 -0.00516 -2.91852 D35 -3.07153 0.00001 0.00000 -0.00101 -0.00101 -3.07254 D36 -0.30345 0.00002 0.00000 -0.00354 -0.00354 -0.30699 D37 1.13334 -0.00002 0.00000 -0.00608 -0.00609 1.12726 D38 3.07364 -0.00002 0.00000 -0.00273 -0.00273 3.07090 D39 -0.59747 0.00000 0.00000 -0.00695 -0.00695 -0.60443 D40 -1.63478 -0.00002 0.00000 -0.00344 -0.00344 -1.63822 D41 0.30551 -0.00002 0.00000 -0.00008 -0.00008 0.30543 D42 2.91759 0.00000 0.00000 -0.00431 -0.00430 2.91328 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.017967 0.001800 NO RMS Displacement 0.006251 0.001200 NO Predicted change in Energy=-1.793120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588562 1.198105 2.231639 2 6 0 0.026564 0.020058 1.778330 3 1 0 1.420040 1.163459 2.910537 4 1 0 -0.038055 2.064663 2.333819 5 6 0 -0.991767 0.014154 0.844934 6 1 0 0.608238 -0.879476 1.883111 7 1 0 -1.358537 -0.921359 0.465906 8 1 0 -1.716810 0.806508 0.862567 9 6 0 -0.068156 0.830754 -0.902972 10 6 0 1.228441 1.075908 -0.494693 11 1 0 -0.768002 1.645376 -0.923182 12 1 0 -0.262036 0.054800 -1.619642 13 6 0 1.517056 2.008184 0.483673 14 1 0 1.959863 0.308253 -0.679577 15 1 0 2.529466 2.126047 0.822232 16 1 0 0.917332 2.897270 0.545081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381712 0.000000 3 H 1.073992 2.128623 0.000000 4 H 1.074250 2.119706 1.808539 0.000000 5 C 2.412909 1.381398 3.377045 2.707570 0.000000 6 H 2.106704 1.076330 2.426564 3.047751 2.106277 7 H 3.376557 2.127728 4.247726 3.761529 1.073949 8 H 2.709695 2.120490 3.763167 2.562373 1.074162 9 C 3.223664 2.802781 4.107100 3.464138 2.138941 10 C 2.803081 2.779562 3.411740 3.253018 2.802008 11 H 3.463121 3.251332 4.440402 3.364027 2.416028 12 H 4.106461 3.410382 4.957925 4.440672 2.570660 13 C 2.138624 2.801848 2.571506 2.417561 3.225036 14 H 3.338784 3.140384 3.729839 4.019603 3.335078 15 H 2.571888 3.407907 2.553119 2.980071 4.106055 16 H 2.416553 3.254647 2.975601 2.192164 3.470869 6 7 8 9 10 6 H 0.000000 7 H 2.424546 0.000000 8 H 3.047934 1.808653 0.000000 9 C 3.338361 2.570760 2.415735 0.000000 10 C 3.140403 3.406505 3.254110 1.381288 0.000000 11 H 4.017984 2.977654 2.189254 1.074151 2.119830 12 H 3.728207 2.550433 2.973683 1.073922 2.128307 13 C 3.335110 4.105066 3.470659 2.412887 1.381896 14 H 3.131288 3.719658 4.018008 2.106128 1.076315 15 H 3.721525 4.952798 4.446759 3.376648 2.128320 16 H 4.018666 4.446097 3.377986 2.708973 2.120207 11 12 13 14 15 11 H 0.000000 12 H 1.808587 0.000000 13 C 2.707833 3.377100 0.000000 14 H 3.047701 2.425859 2.106891 0.000000 15 H 3.761756 4.247975 1.074005 2.425747 0.000000 16 H 2.561911 3.762521 1.074204 3.047895 1.808472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069080 -1.206352 -0.180238 2 6 0 1.389672 -0.000764 0.413820 3 1 0 1.277259 -2.124982 0.335746 4 1 0 1.094400 -1.278153 -1.251786 5 6 0 1.069768 1.206554 -0.176354 6 1 0 1.565508 -0.002330 1.475689 7 1 0 1.274366 2.122732 0.345302 8 1 0 1.096795 1.284215 -1.247363 9 6 0 -1.069169 1.206096 -0.180464 10 6 0 -1.389889 0.001096 0.413734 11 1 0 -1.092446 1.278090 -1.251947 12 1 0 -1.276047 2.124918 0.335555 13 6 0 -1.069540 -1.206787 -0.176207 14 1 0 -1.565774 0.003315 1.475578 15 1 0 -1.275843 -2.123047 0.344748 16 1 0 -1.097752 -1.283810 -1.247275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347098 3.7611279 2.3810077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8550085140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602800752 A.U. after 11 cycles Convg = 0.1722D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046629 -0.000017443 -0.000084369 2 6 0.000043170 0.000078394 -0.000160247 3 1 0.000016093 -0.000015861 -0.000087733 4 1 0.000007893 0.000037072 0.000054394 5 6 -0.000004296 -0.000189473 0.000173057 6 1 -0.000016042 -0.000045059 0.000096780 7 1 -0.000074320 0.000018058 0.000032268 8 1 -0.000026285 0.000016245 0.000084092 9 6 0.000156963 0.000100560 -0.000128211 10 6 -0.000077640 -0.000039771 0.000239280 11 1 0.000003532 0.000085459 -0.000110437 12 1 0.000016644 -0.000016599 0.000011762 13 6 -0.000036251 -0.000088204 -0.000031173 14 1 0.000093095 0.000039889 -0.000092569 15 1 -0.000044032 -0.000008860 0.000007929 16 1 -0.000011895 0.000045592 -0.000004824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239280 RMS 0.000081368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000280430 RMS 0.000049537 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07062 0.00318 0.01396 0.01678 0.02045 Eigenvalues --- 0.02201 0.03985 0.04154 0.05119 0.05513 Eigenvalues --- 0.05927 0.06207 0.06437 0.06673 0.06892 Eigenvalues --- 0.07837 0.08055 0.08223 0.08437 0.08614 Eigenvalues --- 0.09759 0.10008 0.12000 0.14951 0.14969 Eigenvalues --- 0.15896 0.19260 0.32226 0.34353 0.34436 Eigenvalues --- 0.34438 0.34441 0.34442 0.34445 0.34519 Eigenvalues --- 0.34565 0.34596 0.36384 0.38662 0.39836 Eigenvalues --- 0.40740 0.552271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D42 R5 D4 1 0.57971 -0.57267 0.14948 0.13971 -0.13842 R10 D39 D3 D38 A3 1 0.13056 0.12105 -0.11855 -0.11416 -0.11256 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01881 -0.10784 -0.00023 -0.07062 2 R2 -0.00011 0.00158 -0.00008 0.00318 3 R3 -0.00076 -0.00529 0.00002 0.01396 4 R4 -0.63202 0.57971 0.00010 0.01678 5 R5 -0.03208 0.13971 0.00000 0.02045 6 R6 -0.00224 0.00032 0.00000 0.02201 7 R7 -0.00546 0.00537 0.00002 0.03985 8 R8 -0.00473 -0.00007 0.00003 0.04154 9 R9 0.44274 -0.57267 0.00009 0.05119 10 R10 -0.04152 0.13056 0.00004 0.05513 11 R11 -0.00495 -0.00336 0.00018 0.05927 12 R12 -0.00524 -0.00091 -0.00004 0.06207 13 R13 0.03320 -0.10733 0.00006 0.06437 14 R14 -0.00225 0.00050 -0.00009 0.06673 15 R15 -0.00010 -0.00083 0.00006 0.06892 16 R16 -0.00077 -0.00524 -0.00003 0.07837 17 A1 -0.00785 0.04332 -0.00007 0.08055 18 A2 -0.03298 0.03890 0.00013 0.08223 19 A3 0.12198 -0.11256 0.00005 0.08437 20 A4 -0.01524 0.02589 0.00003 0.08614 21 A5 -0.02258 0.01190 0.00002 0.09759 22 A6 0.00317 -0.11051 0.00007 0.10008 23 A7 0.02947 0.02639 -0.00001 0.12000 24 A8 -0.01426 -0.00431 0.00006 0.14951 25 A9 -0.02416 -0.02672 0.00002 0.14969 26 A10 0.01641 -0.03707 0.00000 0.15896 27 A11 0.03384 -0.02805 0.00009 0.19260 28 A12 -0.10050 0.10326 0.00009 0.32226 29 A13 0.01332 -0.01050 0.00002 0.34353 30 A14 0.00033 -0.02899 -0.00003 0.34436 31 A15 -0.02006 0.07386 0.00001 0.34438 32 A16 -0.04701 0.09661 0.00001 0.34441 33 A17 0.08491 0.05025 0.00003 0.34442 34 A18 -0.04303 -0.00215 -0.00003 0.34445 35 A19 0.07338 -0.03333 0.00003 0.34519 36 A20 0.08924 -0.04677 0.00002 0.34565 37 A21 -0.16456 0.00677 -0.00001 0.34596 38 A22 0.00645 0.02390 0.00004 0.36384 39 A23 -0.00908 -0.02627 -0.00002 0.38662 40 A24 -0.03053 -0.00517 -0.00010 0.39836 41 A25 0.14221 -0.09699 0.00004 0.40740 42 A26 -0.02003 -0.01055 -0.00014 0.55227 43 A27 -0.01418 -0.10901 0.000001000.00000 44 A28 -0.01644 0.04451 0.000001000.00000 45 A29 -0.02955 0.03711 0.000001000.00000 46 A30 -0.01334 0.02910 0.000001000.00000 47 D1 -0.06015 0.11065 0.000001000.00000 48 D2 -0.09247 0.09078 0.000001000.00000 49 D3 0.05936 -0.11855 0.000001000.00000 50 D4 0.02705 -0.13842 0.000001000.00000 51 D5 -0.00616 0.06693 0.000001000.00000 52 D6 -0.03848 0.04706 0.000001000.00000 53 D7 -0.00204 -0.01020 0.000001000.00000 54 D8 -0.03258 -0.01585 0.000001000.00000 55 D9 -0.01321 -0.01939 0.000001000.00000 56 D10 0.02866 -0.00250 0.000001000.00000 57 D11 -0.00188 -0.00815 0.000001000.00000 58 D12 0.01749 -0.01169 0.000001000.00000 59 D13 0.01099 0.00013 0.000001000.00000 60 D14 -0.01956 -0.00553 0.000001000.00000 61 D15 -0.00018 -0.00907 0.000001000.00000 62 D16 -0.16026 0.06925 0.000001000.00000 63 D17 -0.02519 -0.08977 0.000001000.00000 64 D18 -0.09792 0.05051 0.000001000.00000 65 D19 -0.12998 0.08453 0.000001000.00000 66 D20 0.00510 -0.07449 0.000001000.00000 67 D21 -0.06764 0.06579 0.000001000.00000 68 D22 -0.00594 -0.00783 0.000001000.00000 69 D23 -0.09909 -0.00361 0.000001000.00000 70 D24 0.05553 -0.02173 0.000001000.00000 71 D25 0.01597 0.00406 0.000001000.00000 72 D26 -0.07718 0.00828 0.000001000.00000 73 D27 0.07745 -0.00984 0.000001000.00000 74 D28 0.00683 0.00147 0.000001000.00000 75 D29 -0.08632 0.00569 0.000001000.00000 76 D30 0.06830 -0.01243 0.000001000.00000 77 D31 0.14800 -0.03506 0.000001000.00000 78 D32 0.04235 -0.05917 0.000001000.00000 79 D33 0.24506 0.07127 0.000001000.00000 80 D34 0.13941 0.04716 0.000001000.00000 81 D35 0.19214 -0.07807 0.000001000.00000 82 D36 0.08649 -0.10217 0.000001000.00000 83 D37 -0.04443 -0.05408 0.000001000.00000 84 D38 0.02282 -0.11416 0.000001000.00000 85 D39 -0.10261 0.12105 0.000001000.00000 86 D40 0.05684 -0.02565 0.000001000.00000 87 D41 0.12409 -0.08573 0.000001000.00000 88 D42 -0.00134 0.14948 0.000001000.00000 RFO step: Lambda0=7.572339818D-07 Lambda=-3.97395774D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00313600 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 -0.00005 0.00000 -0.00043 -0.00043 2.61063 R2 2.02955 -0.00004 0.00000 -0.00011 -0.00011 2.02944 R3 2.03004 0.00003 0.00000 0.00001 0.00001 2.03005 R4 4.04141 -0.00010 0.00000 0.00326 0.00326 4.04468 R5 2.61046 -0.00007 0.00000 0.00010 0.00010 2.61057 R6 2.03397 0.00004 0.00000 0.00009 0.00009 2.03406 R7 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02945 R8 2.02987 0.00003 0.00000 0.00015 0.00015 2.03002 R9 4.04201 0.00028 0.00000 0.00174 0.00174 4.04375 R10 2.61026 -0.00005 0.00000 0.00032 0.00032 2.61058 R11 2.02985 0.00006 0.00000 0.00017 0.00017 2.03002 R12 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R13 2.61140 -0.00012 0.00000 -0.00082 -0.00082 2.61058 R14 2.03394 0.00005 0.00000 0.00011 0.00011 2.03405 R15 2.02958 -0.00004 0.00000 -0.00014 -0.00014 2.02943 R16 2.02995 0.00004 0.00000 0.00010 0.00010 2.03005 A1 2.08838 -0.00001 0.00000 -0.00028 -0.00028 2.08809 A2 2.07340 0.00001 0.00000 0.00099 0.00099 2.07439 A3 1.80430 0.00006 0.00000 -0.00012 -0.00012 1.80418 A4 2.00148 0.00000 0.00000 0.00028 0.00028 2.00176 A5 1.76477 -0.00008 0.00000 -0.00056 -0.00056 1.76421 A6 1.59624 0.00001 0.00000 -0.00122 -0.00122 1.59502 A7 2.12370 -0.00002 0.00000 0.00010 0.00010 2.12380 A8 2.04970 -0.00001 0.00000 0.00012 0.00012 2.04982 A9 2.04946 0.00004 0.00000 0.00037 0.00037 2.04983 A10 2.08742 0.00002 0.00000 0.00068 0.00068 2.08811 A11 2.07526 -0.00003 0.00000 -0.00093 -0.00093 2.07433 A12 1.80515 -0.00008 0.00000 -0.00076 -0.00077 1.80438 A13 2.00186 -0.00002 0.00000 -0.00021 -0.00021 2.00165 A14 1.76361 0.00007 0.00000 0.00033 0.00033 1.76394 A15 1.59406 0.00006 0.00000 0.00134 0.00134 1.59539 A16 1.80447 -0.00001 0.00000 0.00002 0.00001 1.80448 A17 1.59437 0.00009 0.00000 0.00067 0.00067 1.59504 A18 1.76352 -0.00001 0.00000 0.00068 0.00068 1.76420 A19 2.07436 -0.00004 0.00000 -0.00004 -0.00004 2.07432 A20 2.08858 0.00001 0.00000 -0.00051 -0.00051 2.08807 A21 2.00180 0.00000 0.00000 -0.00011 -0.00012 2.00169 A22 2.12357 -0.00002 0.00000 0.00007 0.00007 2.12364 A23 2.04940 0.00005 0.00000 0.00053 0.00053 2.04993 A24 2.04975 -0.00001 0.00000 0.00016 0.00016 2.04991 A25 1.80539 0.00000 0.00000 -0.00107 -0.00108 1.80431 A26 1.76519 -0.00002 0.00000 -0.00118 -0.00118 1.76401 A27 1.59520 0.00002 0.00000 -0.00019 -0.00019 1.59501 A28 2.08759 -0.00001 0.00000 0.00063 0.00063 2.08821 A29 2.07401 0.00002 0.00000 0.00026 0.00026 2.07427 A30 2.00141 -0.00001 0.00000 0.00038 0.00038 2.00179 D1 -3.07422 0.00001 0.00000 0.00229 0.00229 -3.07194 D2 -0.30833 0.00005 0.00000 0.00413 0.00413 -0.30420 D3 0.60058 0.00000 0.00000 0.00018 0.00018 0.60075 D4 -2.91671 0.00004 0.00000 0.00202 0.00202 -2.91470 D5 -1.13150 -0.00005 0.00000 0.00137 0.00137 -1.13013 D6 1.63440 -0.00001 0.00000 0.00321 0.00321 1.63761 D7 0.00435 -0.00002 0.00000 -0.00480 -0.00480 -0.00045 D8 -2.16665 0.00001 0.00000 -0.00456 -0.00456 -2.17121 D9 2.10083 0.00001 0.00000 -0.00477 -0.00477 2.09607 D10 2.17561 -0.00004 0.00000 -0.00540 -0.00540 2.17021 D11 0.00461 -0.00001 0.00000 -0.00516 -0.00516 -0.00055 D12 -2.01109 -0.00001 0.00000 -0.00537 -0.00537 -2.01646 D13 -2.09162 -0.00004 0.00000 -0.00546 -0.00546 -2.09708 D14 2.02057 -0.00002 0.00000 -0.00522 -0.00522 2.01535 D15 0.00487 -0.00002 0.00000 -0.00542 -0.00542 -0.00056 D16 3.06899 0.00004 0.00000 0.00324 0.00324 3.07223 D17 -0.60304 -0.00002 0.00000 0.00222 0.00222 -0.60082 D18 1.12756 -0.00001 0.00000 0.00304 0.00304 1.13060 D19 0.30305 0.00000 0.00000 0.00145 0.00145 0.30450 D20 2.91420 -0.00005 0.00000 0.00043 0.00043 2.91463 D21 -1.63838 -0.00004 0.00000 0.00125 0.00125 -1.63713 D22 0.00432 -0.00001 0.00000 -0.00464 -0.00464 -0.00032 D23 -2.09213 0.00001 0.00000 -0.00479 -0.00479 -2.09692 D24 2.17534 0.00000 0.00000 -0.00491 -0.00491 2.17043 D25 -2.16574 -0.00003 0.00000 -0.00522 -0.00522 -2.17097 D26 2.02100 -0.00001 0.00000 -0.00538 -0.00538 2.01562 D27 0.00528 -0.00003 0.00000 -0.00549 -0.00549 -0.00021 D28 2.10173 -0.00004 0.00000 -0.00535 -0.00535 2.09638 D29 0.00528 -0.00002 0.00000 -0.00550 -0.00550 -0.00022 D30 -2.01044 -0.00003 0.00000 -0.00562 -0.00562 -2.01606 D31 -1.13115 -0.00003 0.00000 0.00095 0.00095 -1.13020 D32 1.63439 0.00001 0.00000 0.00326 0.00326 1.63765 D33 0.59912 0.00005 0.00000 0.00174 0.00174 0.60086 D34 -2.91852 0.00009 0.00000 0.00405 0.00405 -2.91447 D35 -3.07254 -0.00002 0.00000 0.00034 0.00034 -3.07220 D36 -0.30699 0.00003 0.00000 0.00264 0.00264 -0.30435 D37 1.12726 0.00005 0.00000 0.00323 0.00323 1.13049 D38 3.07090 0.00002 0.00000 0.00130 0.00130 3.07221 D39 -0.60443 0.00002 0.00000 0.00401 0.00401 -0.60042 D40 -1.63822 -0.00001 0.00000 0.00085 0.00085 -1.63736 D41 0.30543 -0.00004 0.00000 -0.00108 -0.00108 0.30435 D42 2.91328 -0.00004 0.00000 0.00163 0.00163 2.91491 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.009265 0.001800 NO RMS Displacement 0.003137 0.001200 NO Predicted change in Energy=-1.608641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589630 1.196148 2.232519 2 6 0 0.026233 0.019516 1.777967 3 1 0 1.423003 1.159377 2.908886 4 1 0 -0.035309 2.063633 2.337139 5 6 0 -0.993016 0.015865 0.845482 6 1 0 0.606409 -0.881088 1.882331 7 1 0 -1.363440 -0.918501 0.467204 8 1 0 -1.715769 0.810384 0.864463 9 6 0 -0.066858 0.828997 -0.903818 10 6 0 1.229104 1.076107 -0.494126 11 1 0 -0.767057 1.643328 -0.927865 12 1 0 -0.258513 0.051347 -1.619262 13 6 0 1.515486 2.009961 0.482776 14 1 0 1.962406 0.310037 -0.678472 15 1 0 2.527256 2.130624 0.822019 16 1 0 0.912634 2.896969 0.544518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381484 0.000000 3 H 1.073934 2.128198 0.000000 4 H 1.074255 2.120111 1.808659 0.000000 5 C 2.412822 1.381452 3.376744 2.708430 0.000000 6 H 2.106614 1.076376 2.425725 3.047956 2.106595 7 H 3.376767 2.128184 4.247782 3.762141 1.073940 8 H 2.708368 2.120031 3.762094 2.561905 1.074241 9 C 3.225273 2.802837 4.106768 3.468302 2.139861 10 C 2.803199 2.779513 3.409549 3.254229 2.802941 11 H 3.468226 3.253859 4.444235 3.372293 2.417530 12 H 4.106839 3.409290 4.955739 4.444347 2.572104 13 C 2.140350 2.803081 2.572558 2.417955 3.224989 14 H 3.338200 3.141220 3.725785 4.019935 3.338187 15 H 2.572382 3.409653 2.552981 2.977721 4.106711 16 H 2.417947 3.253742 2.978244 2.192381 3.467397 6 7 8 9 10 6 H 0.000000 7 H 2.425755 0.000000 8 H 3.047892 1.808589 0.000000 9 C 3.337710 2.571882 2.417865 0.000000 10 C 3.141005 3.409384 3.254021 1.381458 0.000000 11 H 4.019488 2.977390 2.192325 1.074240 2.120030 12 H 3.725410 2.552412 2.978023 1.073933 2.128161 13 C 3.338164 4.106622 3.467807 2.412702 1.381461 14 H 3.132925 3.726007 4.019947 2.106659 1.076374 15 H 3.726168 4.955862 4.443884 3.376710 2.128248 16 H 4.019606 4.443456 3.371158 2.708060 2.120017 11 12 13 14 15 11 H 0.000000 12 H 1.808604 0.000000 13 C 2.708197 3.376656 0.000000 14 H 3.047923 2.425796 2.106651 0.000000 15 H 3.761921 4.247794 1.073929 2.425916 0.000000 16 H 2.561424 3.761794 1.074256 3.047942 1.808673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070723 -1.206052 -0.178171 2 6 0 1.389717 0.000641 0.413972 3 1 0 1.277342 -2.123326 0.340723 4 1 0 1.096968 -1.280773 -1.249503 5 6 0 1.069415 1.206770 -0.178538 6 1 0 1.566299 0.000897 1.475765 7 1 0 1.275281 2.124455 0.339941 8 1 0 1.095657 1.281131 -1.249880 9 6 0 -1.070445 1.205957 -0.178235 10 6 0 -1.389795 -0.000584 0.413967 11 1 0 -1.096668 1.280539 -1.249562 12 1 0 -1.277131 2.123321 0.340469 13 6 0 -1.069627 -1.206745 -0.178572 14 1 0 -1.566626 -0.000801 1.475716 15 1 0 -1.275638 -2.124472 0.339753 16 1 0 -1.095413 -1.280885 -1.249957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348888 3.7586082 2.3801870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8301559320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602802441 A.U. after 10 cycles Convg = 0.3819D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059504 -0.000083046 -0.000019380 2 6 0.000076545 0.000076151 0.000028288 3 1 0.000006469 0.000008644 -0.000012054 4 1 0.000008165 -0.000004616 0.000005126 5 6 -0.000001006 -0.000005158 -0.000051694 6 1 -0.000018172 -0.000005087 0.000026839 7 1 0.000003116 0.000003122 0.000001462 8 1 -0.000010475 0.000001957 0.000001878 9 6 -0.000042730 -0.000023217 0.000024446 10 6 0.000031818 0.000047829 0.000090288 11 1 0.000000425 0.000008130 -0.000020744 12 1 -0.000008549 -0.000005232 0.000005550 13 6 -0.000007677 -0.000036066 -0.000068339 14 1 0.000007385 0.000019256 -0.000024565 15 1 -0.000003331 -0.000004434 0.000009138 16 1 0.000017522 0.000001767 0.000003760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090288 RMS 0.000032308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083383 RMS 0.000014530 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07460 0.00370 0.01404 0.01673 0.02041 Eigenvalues --- 0.02298 0.03982 0.04151 0.05127 0.05519 Eigenvalues --- 0.05964 0.06207 0.06433 0.06706 0.06888 Eigenvalues --- 0.07835 0.08060 0.08229 0.08440 0.08611 Eigenvalues --- 0.09755 0.10085 0.12000 0.14962 0.14979 Eigenvalues --- 0.15885 0.19250 0.32218 0.34353 0.34435 Eigenvalues --- 0.34438 0.34441 0.34442 0.34444 0.34518 Eigenvalues --- 0.34564 0.34596 0.36380 0.38662 0.39771 Eigenvalues --- 0.40740 0.552821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R9 D42 R5 D4 1 0.57696 -0.57188 0.15216 0.14137 -0.13633 R10 D39 D38 D1 R1 1 0.13286 0.11723 -0.11370 0.11288 -0.11123 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01896 -0.11123 0.00005 -0.07460 2 R2 -0.00012 0.00178 0.00000 0.00370 3 R3 -0.00077 -0.00575 0.00000 0.01404 4 R4 -0.63203 0.57696 -0.00001 0.01673 5 R5 -0.03193 0.14137 0.00000 0.02041 6 R6 -0.00224 0.00004 -0.00003 0.02298 7 R7 -0.00547 0.00511 0.00000 0.03982 8 R8 -0.00472 0.00064 0.00000 0.04151 9 R9 0.44277 -0.57188 0.00001 0.05127 10 R10 -0.04164 0.13286 0.00001 0.05519 11 R11 -0.00495 -0.00306 0.00001 0.05964 12 R12 -0.00524 -0.00070 0.00000 0.06207 13 R13 0.03302 -0.10986 0.00000 0.06433 14 R14 -0.00224 -0.00003 0.00001 0.06706 15 R15 -0.00012 -0.00058 -0.00001 0.06888 16 R16 -0.00077 -0.00574 -0.00001 0.07835 17 A1 -0.00769 0.04097 0.00000 0.08060 18 A2 -0.03288 0.03906 -0.00001 0.08229 19 A3 0.12195 -0.10988 0.00000 0.08440 20 A4 -0.01520 0.02468 0.00000 0.08611 21 A5 -0.02266 0.01313 0.00000 0.09755 22 A6 0.00307 -0.10843 -0.00001 0.10085 23 A7 0.02936 0.02625 -0.00001 0.12000 24 A8 -0.01423 -0.00533 0.00000 0.14962 25 A9 -0.02399 -0.02762 0.00000 0.14979 26 A10 0.01662 -0.03884 -0.00002 0.15885 27 A11 0.03372 -0.02827 0.00001 0.19250 28 A12 -0.10062 0.10404 0.00002 0.32218 29 A13 0.01334 -0.01152 0.00000 0.34353 30 A14 0.00037 -0.02811 -0.00001 0.34435 31 A15 -0.02000 0.07809 0.00000 0.34438 32 A16 -0.04697 0.09665 -0.00001 0.34441 33 A17 0.08472 0.05778 -0.00001 0.34442 34 A18 -0.04302 -0.00367 -0.00001 0.34444 35 A19 0.07350 -0.03327 0.00001 0.34518 36 A20 0.08911 -0.04816 0.00001 0.34564 37 A21 -0.16447 0.00499 0.00000 0.34596 38 A22 0.00680 0.02357 -0.00001 0.36380 39 A23 -0.00914 -0.02753 0.00002 0.38662 40 A24 -0.03057 -0.00562 -0.00011 0.39771 41 A25 0.14220 -0.09663 -0.00001 0.40740 42 A26 -0.02015 -0.01142 -0.00002 0.55282 43 A27 -0.01426 -0.10450 0.000001000.00000 44 A28 -0.01631 0.04454 0.000001000.00000 45 A29 -0.02933 0.03586 0.000001000.00000 46 A30 -0.01327 0.02774 0.000001000.00000 47 D1 -0.05999 0.11288 0.000001000.00000 48 D2 -0.09215 0.08657 0.000001000.00000 49 D3 0.05941 -0.11002 0.000001000.00000 50 D4 0.02726 -0.13633 0.000001000.00000 51 D5 -0.00614 0.07150 0.000001000.00000 52 D6 -0.03829 0.04519 0.000001000.00000 53 D7 -0.00263 -0.01439 0.000001000.00000 54 D8 -0.03298 -0.02007 0.000001000.00000 55 D9 -0.01368 -0.02330 0.000001000.00000 56 D10 0.02810 -0.00760 0.000001000.00000 57 D11 -0.00226 -0.01328 0.000001000.00000 58 D12 0.01704 -0.01652 0.000001000.00000 59 D13 0.01048 -0.00549 0.000001000.00000 60 D14 -0.01988 -0.01117 0.000001000.00000 61 D15 -0.00058 -0.01440 0.000001000.00000 62 D16 -0.16009 0.06880 0.000001000.00000 63 D17 -0.02506 -0.09638 0.000001000.00000 64 D18 -0.09773 0.04917 0.000001000.00000 65 D19 -0.12992 0.09056 0.000001000.00000 66 D20 0.00510 -0.07462 0.000001000.00000 67 D21 -0.06757 0.07093 0.000001000.00000 68 D22 -0.00605 -0.01172 0.000001000.00000 69 D23 -0.09929 -0.00985 0.000001000.00000 70 D24 0.05528 -0.02773 0.000001000.00000 71 D25 0.01567 0.00139 0.000001000.00000 72 D26 -0.07756 0.00326 0.000001000.00000 73 D27 0.07700 -0.01462 0.000001000.00000 74 D28 0.00651 -0.00124 0.000001000.00000 75 D29 -0.08673 0.00063 0.000001000.00000 76 D30 0.06784 -0.01725 0.000001000.00000 77 D31 0.14821 -0.03208 0.000001000.00000 78 D32 0.04269 -0.06255 0.000001000.00000 79 D33 0.24515 0.08325 0.000001000.00000 80 D34 0.13963 0.05278 0.000001000.00000 81 D35 0.19233 -0.07251 0.000001000.00000 82 D36 0.08680 -0.10298 0.000001000.00000 83 D37 -0.04425 -0.05276 0.000001000.00000 84 D38 0.02287 -0.11370 0.000001000.00000 85 D39 -0.10244 0.11723 0.000001000.00000 86 D40 0.05691 -0.01783 0.000001000.00000 87 D41 0.12403 -0.07877 0.000001000.00000 88 D42 -0.00128 0.15216 0.000001000.00000 RFO step: Lambda0=3.374792176D-08 Lambda=-9.43434768D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015622 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61063 -0.00008 0.00000 -0.00007 -0.00007 2.61055 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R4 4.04468 0.00001 0.00000 -0.00052 -0.00052 4.04415 R5 2.61057 0.00003 0.00000 -0.00002 -0.00002 2.61054 R6 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03405 R7 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R9 4.04375 -0.00003 0.00000 0.00010 0.00010 4.04386 R10 2.61058 0.00004 0.00000 -0.00001 -0.00001 2.61057 R11 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61058 -0.00007 0.00000 -0.00004 -0.00004 2.61055 R14 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 A1 2.08809 0.00000 0.00000 -0.00004 -0.00004 2.08806 A2 2.07439 0.00001 0.00000 0.00000 0.00000 2.07439 A3 1.80418 0.00001 0.00000 0.00015 0.00015 1.80433 A4 2.00176 0.00000 0.00000 -0.00007 -0.00007 2.00169 A5 1.76421 -0.00001 0.00000 -0.00006 -0.00006 1.76415 A6 1.59502 -0.00001 0.00000 0.00010 0.00010 1.59512 A7 2.12380 0.00000 0.00000 -0.00002 -0.00002 2.12377 A8 2.04982 0.00000 0.00000 0.00004 0.00004 2.04986 A9 2.04983 0.00000 0.00000 0.00006 0.00006 2.04989 A10 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A11 2.07433 0.00000 0.00000 0.00003 0.00003 2.07436 A12 1.80438 0.00000 0.00000 0.00000 0.00000 1.80438 A13 2.00165 0.00000 0.00000 -0.00001 -0.00001 2.00164 A14 1.76394 0.00001 0.00000 0.00008 0.00008 1.76402 A15 1.59539 0.00000 0.00000 -0.00010 -0.00010 1.59529 A16 1.80448 0.00000 0.00000 -0.00001 -0.00001 1.80447 A17 1.59504 0.00001 0.00000 0.00003 0.00003 1.59507 A18 1.76420 0.00000 0.00000 -0.00004 -0.00004 1.76416 A19 2.07432 0.00000 0.00000 0.00003 0.00003 2.07435 A20 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A21 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A22 2.12364 0.00001 0.00000 0.00006 0.00006 2.12369 A23 2.04993 0.00000 0.00000 0.00001 0.00001 2.04994 A24 2.04991 -0.00001 0.00000 0.00000 0.00000 2.04991 A25 1.80431 -0.00001 0.00000 0.00009 0.00009 1.80440 A26 1.76401 0.00000 0.00000 0.00004 0.00004 1.76406 A27 1.59501 0.00000 0.00000 0.00009 0.00009 1.59510 A28 2.08821 0.00000 0.00000 -0.00007 -0.00007 2.08814 A29 2.07427 0.00001 0.00000 0.00005 0.00005 2.07431 A30 2.00179 -0.00001 0.00000 -0.00009 -0.00009 2.00170 D1 -3.07194 0.00001 0.00000 0.00001 0.00001 -3.07193 D2 -0.30420 0.00001 0.00000 0.00025 0.00025 -0.30395 D3 0.60075 0.00000 0.00000 0.00023 0.00023 0.60099 D4 -2.91470 0.00001 0.00000 0.00048 0.00048 -2.91421 D5 -1.13013 0.00000 0.00000 0.00002 0.00002 -1.13011 D6 1.63761 0.00001 0.00000 0.00027 0.00027 1.63788 D7 -0.00045 0.00000 0.00000 0.00015 0.00015 -0.00030 D8 -2.17121 0.00000 0.00000 0.00017 0.00017 -2.17104 D9 2.09607 0.00001 0.00000 0.00024 0.00024 2.09631 D10 2.17021 0.00000 0.00000 0.00015 0.00015 2.17036 D11 -0.00055 0.00000 0.00000 0.00017 0.00017 -0.00039 D12 -2.01646 0.00001 0.00000 0.00024 0.00024 -2.01622 D13 -2.09708 0.00000 0.00000 0.00010 0.00010 -2.09698 D14 2.01535 0.00000 0.00000 0.00012 0.00012 2.01546 D15 -0.00056 0.00000 0.00000 0.00018 0.00018 -0.00037 D16 3.07223 0.00000 0.00000 -0.00010 -0.00010 3.07213 D17 -0.60082 0.00000 0.00000 -0.00008 -0.00008 -0.60090 D18 1.13060 -0.00001 0.00000 -0.00020 -0.00020 1.13041 D19 0.30450 -0.00001 0.00000 -0.00035 -0.00035 0.30415 D20 2.91463 -0.00001 0.00000 -0.00033 -0.00033 2.91431 D21 -1.63713 -0.00001 0.00000 -0.00044 -0.00044 -1.63757 D22 -0.00032 0.00000 0.00000 0.00006 0.00006 -0.00026 D23 -2.09692 0.00000 0.00000 0.00002 0.00002 -2.09691 D24 2.17043 0.00000 0.00000 0.00005 0.00005 2.17048 D25 -2.17097 0.00000 0.00000 0.00004 0.00004 -2.17093 D26 2.01562 0.00000 0.00000 -0.00001 -0.00001 2.01561 D27 -0.00021 0.00000 0.00000 0.00003 0.00003 -0.00018 D28 2.09638 0.00000 0.00000 0.00006 0.00006 2.09644 D29 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00021 D30 -2.01606 0.00000 0.00000 0.00006 0.00006 -2.01600 D31 -1.13020 0.00000 0.00000 0.00014 0.00014 -1.13006 D32 1.63765 0.00001 0.00000 0.00035 0.00035 1.63800 D33 0.60086 0.00001 0.00000 0.00018 0.00018 0.60104 D34 -2.91447 0.00002 0.00000 0.00039 0.00039 -2.91408 D35 -3.07220 0.00001 0.00000 0.00019 0.00019 -3.07201 D36 -0.30435 0.00001 0.00000 0.00040 0.00040 -0.30394 D37 1.13049 0.00000 0.00000 -0.00019 -0.00019 1.13030 D38 3.07221 -0.00001 0.00000 -0.00010 -0.00010 3.07211 D39 -0.60042 0.00000 0.00000 -0.00036 -0.00036 -0.60078 D40 -1.63736 -0.00001 0.00000 -0.00040 -0.00040 -1.63776 D41 0.30435 -0.00001 0.00000 -0.00031 -0.00031 0.30404 D42 2.91491 -0.00001 0.00000 -0.00057 -0.00057 2.91434 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000697 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-3.029837D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(1,13) 2.1404 4.0417 1.5482 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(5,9) 2.1399 1.5482 4.0417 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 1.098 1.0868 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0739 1.0997 1.0885 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(10,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6389 121.8599 109.7862 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8538 121.6737 109.7458 -DE/DX = 0.0 ! ! A3 A(2,1,13) 103.3719 59.9769 112.6627 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.6923 116.4658 106.6564 -DE/DX = 0.0 ! ! A5 A(3,1,13) 101.0817 121.0838 108.1881 -DE/DX = 0.0 ! ! A6 A(4,1,13) 91.3879 90.7712 109.6122 -DE/DX = 0.0 ! ! A7 A(1,2,5) 121.6846 100.0 100.0 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.4458 131.6151 128.3777 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.4466 128.3777 131.6151 -DE/DX = 0.0 ! ! A10 A(2,5,7) 119.6397 109.7862 121.8599 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.8501 109.7458 121.6737 -DE/DX = 0.0 ! ! A12 A(2,5,9) 103.3834 112.6627 59.9769 -DE/DX = 0.0 ! ! A13 A(7,5,8) 114.6861 106.6564 116.4658 -DE/DX = 0.0 ! ! A14 A(7,5,9) 101.0665 108.1881 121.0838 -DE/DX = 0.0 ! ! A15 A(8,5,9) 91.4093 109.6122 90.7712 -DE/DX = 0.0 ! ! A16 A(5,9,10) 103.389 112.6627 59.9769 -DE/DX = 0.0 ! ! A17 A(5,9,11) 91.3892 109.6122 121.0838 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.0812 108.1881 90.7712 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.8495 109.7458 121.8599 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.6376 109.7862 121.6737 -DE/DX = 0.0 ! ! A21 A(11,9,12) 114.6883 106.6564 116.4658 -DE/DX = 0.0 ! ! A22 A(9,10,13) 121.6756 100.0 100.0 -DE/DX = 0.0 ! ! A23 A(9,10,14) 117.4522 128.3777 131.6151 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.4512 131.6151 128.3777 -DE/DX = 0.0 ! ! A25 A(1,13,10) 103.3793 59.9769 112.6627 -DE/DX = 0.0 ! ! A26 A(1,13,15) 101.0704 121.0838 108.1881 -DE/DX = 0.0 ! ! A27 A(1,13,16) 91.3874 90.7712 109.6122 -DE/DX = 0.0 ! ! A28 A(10,13,15) 119.6459 121.8599 109.7862 -DE/DX = 0.0 ! ! A29 A(10,13,16) 118.8468 121.6737 109.7458 -DE/DX = 0.0 ! ! A30 A(15,13,16) 114.694 116.4658 106.6564 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -176.009 -179.5692 120.8703 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -17.4294 -0.5037 -60.0208 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 34.4207 0.7143 3.9481 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -166.9997 179.7799 -176.943 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -64.7515 -69.5137 -118.4866 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) 93.8281 109.5519 60.6223 -DE/DX = 0.0 ! ! D7 D(2,1,13,10) -0.0258 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -124.4014 -111.3138 -121.5547 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 120.0957 126.7789 122.5098 -DE/DX = 0.0 ! ! D10 D(3,1,13,10) 124.3438 111.3138 121.5547 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -0.0318 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -115.5347 -121.9073 -115.9355 -DE/DX = 0.0 ! ! D13 D(4,1,13,10) -120.1536 -126.7789 -122.5098 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 115.4709 121.9073 115.9355 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -0.032 0.0 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 176.0259 -120.8703 179.5692 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) -34.4244 -3.9481 -0.7143 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) 64.7789 118.4866 69.5137 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) 17.4465 60.0208 0.5037 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) 166.9962 176.943 -179.7799 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) -93.8005 -60.6223 -109.5519 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) -0.0184 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,5,9,11) -120.1448 -122.5098 111.3138 -DE/DX = 0.0 ! ! D24 D(2,5,9,12) 124.3564 121.5547 -126.7789 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) -124.3871 -121.5547 -111.3138 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 115.4864 115.9355 0.0 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -0.0123 0.0 121.9073 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 120.1136 122.5098 126.7789 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -0.0129 0.0 -121.9073 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) -115.5116 -115.9355 0.0 -DE/DX = 0.0 ! ! D31 D(5,9,10,13) -64.7557 -118.4866 -69.5137 -DE/DX = 0.0 ! ! D32 D(5,9,10,14) 93.8305 60.6223 109.5519 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) 34.4267 3.9481 -179.5692 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -166.9871 -176.943 -0.5037 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) -176.024 120.8703 0.7143 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -17.4378 -60.0208 179.7799 -DE/DX = 0.0 ! ! D37 D(9,10,13,1) 64.7724 69.5137 118.4866 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 176.0244 179.5692 -120.8703 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -34.4013 -0.7143 -3.9481 -DE/DX = 0.0 ! ! D40 D(14,10,13,1) -93.814 -109.5519 -60.6223 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 17.438 0.5037 60.0208 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 167.0123 -179.7799 176.943 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589630 1.196148 2.232519 2 6 0 0.026233 0.019516 1.777967 3 1 0 1.423003 1.159377 2.908886 4 1 0 -0.035309 2.063633 2.337139 5 6 0 -0.993016 0.015865 0.845482 6 1 0 0.606409 -0.881088 1.882331 7 1 0 -1.363440 -0.918501 0.467204 8 1 0 -1.715769 0.810384 0.864463 9 6 0 -0.066858 0.828997 -0.903818 10 6 0 1.229104 1.076107 -0.494126 11 1 0 -0.767057 1.643328 -0.927865 12 1 0 -0.258513 0.051347 -1.619262 13 6 0 1.515486 2.009961 0.482776 14 1 0 1.962406 0.310037 -0.678472 15 1 0 2.527256 2.130624 0.822019 16 1 0 0.912634 2.896969 0.544518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381484 0.000000 3 H 1.073934 2.128198 0.000000 4 H 1.074255 2.120111 1.808659 0.000000 5 C 2.412822 1.381452 3.376744 2.708430 0.000000 6 H 2.106614 1.076376 2.425725 3.047956 2.106595 7 H 3.376767 2.128184 4.247782 3.762141 1.073940 8 H 2.708368 2.120031 3.762094 2.561905 1.074241 9 C 3.225273 2.802837 4.106768 3.468302 2.139861 10 C 2.803199 2.779513 3.409549 3.254229 2.802941 11 H 3.468226 3.253859 4.444235 3.372293 2.417530 12 H 4.106839 3.409290 4.955739 4.444347 2.572104 13 C 2.140350 2.803081 2.572558 2.417955 3.224989 14 H 3.338200 3.141220 3.725785 4.019935 3.338187 15 H 2.572382 3.409653 2.552981 2.977721 4.106711 16 H 2.417947 3.253742 2.978244 2.192381 3.467397 6 7 8 9 10 6 H 0.000000 7 H 2.425755 0.000000 8 H 3.047892 1.808589 0.000000 9 C 3.337710 2.571882 2.417865 0.000000 10 C 3.141005 3.409384 3.254021 1.381458 0.000000 11 H 4.019488 2.977390 2.192325 1.074240 2.120030 12 H 3.725410 2.552412 2.978023 1.073933 2.128161 13 C 3.338164 4.106622 3.467807 2.412702 1.381461 14 H 3.132925 3.726007 4.019947 2.106659 1.076374 15 H 3.726168 4.955862 4.443884 3.376710 2.128248 16 H 4.019606 4.443456 3.371158 2.708060 2.120017 11 12 13 14 15 11 H 0.000000 12 H 1.808604 0.000000 13 C 2.708197 3.376656 0.000000 14 H 3.047923 2.425796 2.106651 0.000000 15 H 3.761921 4.247794 1.073929 2.425916 0.000000 16 H 2.561424 3.761794 1.074256 3.047942 1.808673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070723 -1.206052 -0.178171 2 6 0 1.389717 0.000641 0.413972 3 1 0 1.277342 -2.123326 0.340723 4 1 0 1.096968 -1.280773 -1.249503 5 6 0 1.069415 1.206770 -0.178538 6 1 0 1.566299 0.000897 1.475765 7 1 0 1.275281 2.124455 0.339941 8 1 0 1.095657 1.281131 -1.249880 9 6 0 -1.070445 1.205957 -0.178235 10 6 0 -1.389795 -0.000584 0.413967 11 1 0 -1.096668 1.280539 -1.249562 12 1 0 -1.277131 2.123321 0.340469 13 6 0 -1.069627 -1.206745 -0.178572 14 1 0 -1.566626 -0.000801 1.475716 15 1 0 -1.275638 -2.124472 0.339753 16 1 0 -1.095413 -1.280885 -1.249957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348888 3.7586082 2.3801870 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94466 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52283 -0.50445 -0.48525 Alpha occ. eigenvalues -- -0.47661 -0.31346 -0.29216 Alpha virt. eigenvalues -- 0.14564 0.17064 0.26439 0.28738 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34069 0.35700 0.37634 0.38684 Alpha virt. eigenvalues -- 0.38923 0.42535 0.43027 0.48103 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63304 0.84103 0.87175 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00487 1.01013 1.07036 Alpha virt. eigenvalues -- 1.08305 1.09471 1.12985 1.16178 1.18646 Alpha virt. eigenvalues -- 1.25695 1.25780 1.31741 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37293 1.37361 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46675 1.47396 1.61229 1.78599 Alpha virt. eigenvalues -- 1.84846 1.86652 1.97387 2.11062 2.63476 Alpha virt. eigenvalues -- 2.69573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342035 0.439326 0.392462 0.395178 -0.105792 -0.043477 2 C 0.439326 5.281959 -0.044230 -0.054302 0.439135 0.407751 3 H 0.392462 -0.044230 0.468323 -0.023482 0.003246 -0.002369 4 H 0.395178 -0.054302 -0.023482 0.477430 0.000908 0.002374 5 C -0.105792 0.439135 0.003246 0.000908 5.342174 -0.043485 6 H -0.043477 0.407751 -0.002369 0.002374 -0.043485 0.469786 7 H 0.003247 -0.044224 -0.000059 -0.000029 0.392458 -0.002370 8 H 0.000906 -0.054306 -0.000029 0.001746 0.395180 0.002375 9 C -0.020001 -0.033008 0.000120 0.000332 0.081271 0.000475 10 C -0.032964 -0.086044 0.000416 -0.000074 -0.033006 -0.000291 11 H 0.000333 -0.000075 -0.000004 -0.000069 -0.016289 -0.000006 12 H 0.000120 0.000417 -0.000001 -0.000004 -0.009497 -0.000007 13 C 0.081083 -0.032975 -0.009473 -0.016262 -0.020009 0.000475 14 H 0.000474 -0.000292 -0.000007 -0.000006 0.000476 0.000042 15 H -0.009480 0.000416 -0.000080 0.000225 0.000120 -0.000007 16 H -0.016266 -0.000076 0.000226 -0.001571 0.000333 -0.000006 7 8 9 10 11 12 1 C 0.003247 0.000906 -0.020001 -0.032964 0.000333 0.000120 2 C -0.044224 -0.054306 -0.033008 -0.086044 -0.000075 0.000417 3 H -0.000059 -0.000029 0.000120 0.000416 -0.000004 -0.000001 4 H -0.000029 0.001746 0.000332 -0.000074 -0.000069 -0.000004 5 C 0.392458 0.395180 0.081271 -0.033006 -0.016289 -0.009497 6 H -0.002370 0.002375 0.000475 -0.000291 -0.000006 -0.000007 7 H 0.468331 -0.023484 -0.009504 0.000416 0.000226 -0.000081 8 H -0.023484 0.477444 -0.016278 -0.000073 -0.001573 0.000226 9 C -0.009504 -0.016278 5.342159 0.439132 0.395183 0.392463 10 C 0.000416 -0.000073 0.439132 5.282002 -0.054303 -0.044230 11 H 0.000226 -0.001573 0.395183 -0.054303 0.477423 -0.023480 12 H -0.000081 0.000226 0.392463 -0.044230 -0.023480 0.468334 13 C 0.000120 0.000333 -0.105827 0.439331 0.000906 0.003248 14 H -0.000007 -0.000006 -0.043472 0.407749 0.002374 -0.002369 15 H -0.000001 -0.000004 0.003246 -0.044219 -0.000029 -0.000059 16 H -0.000004 -0.000069 0.000907 -0.054320 0.001747 -0.000029 13 14 15 16 1 C 0.081083 0.000474 -0.009480 -0.016266 2 C -0.032975 -0.000292 0.000416 -0.000076 3 H -0.009473 -0.000007 -0.000080 0.000226 4 H -0.016262 -0.000006 0.000225 -0.001571 5 C -0.020009 0.000476 0.000120 0.000333 6 H 0.000475 0.000042 -0.000007 -0.000006 7 H 0.000120 -0.000007 -0.000001 -0.000004 8 H 0.000333 -0.000006 -0.000004 -0.000069 9 C -0.105827 -0.043472 0.003246 0.000907 10 C 0.439331 0.407749 -0.044219 -0.054320 11 H 0.000906 0.002374 -0.000029 0.001747 12 H 0.003248 -0.002369 -0.000059 -0.000029 13 C 5.342009 -0.043466 0.392461 0.395189 14 H -0.043466 0.469761 -0.002367 0.002374 15 H 0.392461 -0.002367 0.468305 -0.023479 16 H 0.395189 0.002374 -0.023479 0.477445 Mulliken atomic charges: 1 1 C -0.427183 2 C -0.219471 3 H 0.214942 4 H 0.217607 5 C -0.427224 6 H 0.208740 7 H 0.214963 8 H 0.217612 9 C -0.427200 10 C -0.219523 11 H 0.217636 12 H 0.214948 13 C -0.427142 14 H 0.208743 15 H 0.214953 16 H 0.217599 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005366 2 C -0.010732 5 C 0.005351 9 C 0.005384 10 C -0.010780 13 C 0.005410 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8251 YY= -35.7151 ZZ= -36.1429 XY= -0.0038 XZ= -0.0008 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9308 YY= 3.1793 ZZ= 2.7515 XY= -0.0038 XZ= -0.0008 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0015 ZZZ= -1.4118 XYY= -0.0002 XXY= 0.0001 XXZ= 2.2432 XZZ= 0.0003 YZZ= 0.0001 YYZ= 1.4217 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1989 YYYY= -307.7639 ZZZZ= -89.1470 XXXY= -0.0268 XXXZ= -0.0058 YYYX= -0.0073 YYYZ= -0.0008 ZZZX= -0.0021 ZZZY= 0.0003 XXYY= -116.4667 XXZZ= -76.0072 YYZZ= -68.2347 XXYZ= -0.0011 YYXZ= -0.0012 ZZXY= -0.0031 N-N= 2.288301559320D+02 E-N=-9.960056075026D+02 KE= 2.312133376874D+02 1\1\GINC-CX1-14-33-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\23-Oct-2012\0\\# opt=qst2 freq hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,0 .5896304423,1.1961482741,2.2325187901\C,0.0262327939,0.019516295,1.777 9672326\H,1.423002891,1.1593774152,2.9088860772\H,-0.0353089809,2.0636 327578,2.3371390144\C,-0.9930159096,0.0158649436,0.8454824715\H,0.6064 091981,-0.8810882295,1.882331234\H,-1.3634395908,-0.9185008192,0.46720 42593\H,-1.7157693166,0.8103837652,0.8644629707\C,-0.0668578618,0.8289 974797,-0.9038178764\C,1.2291038221,1.0761073311,-0.4941258896\H,-0.76 70572799,1.6433276068,-0.9278646867\H,-0.2585132316,0.0513472743,-1.61 92615885\C,1.5154861633,2.0099608538,0.4827762361\H,1.9624062387,0.310 0365941,-0.6784724735\H,2.5272564943,2.1306235814,0.8220185942\H,0.912 6341775,2.8969692466,0.5445183747\\Version=EM64L-G09RevC.01\State=1-A\ HF=-231.6028024\RMSD=3.819e-09\RMSF=3.231e-05\Dipole=-0.0385794,0.0489 034,0.0023189\Quadrupole=0.9738438,1.1888555,-2.1626993,-0.9598108,2.4 030297,2.0957123\PG=C01 [X(C6H10)]\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 3 minutes 16.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 19:53:41 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: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5896304423,1.1961482741,2.2325187901 C,0,0.0262327939,0.019516295,1.7779672326 H,0,1.423002891,1.1593774152,2.9088860772 H,0,-0.0353089809,2.0636327578,2.3371390144 C,0,-0.9930159096,0.0158649436,0.8454824715 H,0,0.6064091981,-0.8810882295,1.882331234 H,0,-1.3634395908,-0.9185008192,0.4672042593 H,0,-1.7157693166,0.8103837652,0.8644629707 C,0,-0.0668578618,0.8289974797,-0.9038178764 C,0,1.2291038221,1.0761073311,-0.4941258896 H,0,-0.7670572799,1.6433276068,-0.9278646867 H,0,-0.2585132316,0.0513472743,-1.6192615885 C,0,1.5154861633,2.0099608538,0.4827762361 H,0,1.9624062387,0.3100365941,-0.6784724735 H,0,2.5272564943,2.1306235814,0.8220185942 H,0,0.9126341775,2.8969692466,0.5445183747 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.1404 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.1399 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6389 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8538 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 103.3719 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.6923 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 101.0817 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 91.3879 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 121.6846 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 117.4458 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 117.4466 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 119.6397 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.8501 calculate D2E/DX2 analytically ! ! A12 A(2,5,9) 103.3834 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 114.6861 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 101.0665 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 91.4093 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 103.389 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 91.3892 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.0812 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.8495 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.6376 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 114.6883 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 121.6756 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 117.4522 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 117.4512 calculate D2E/DX2 analytically ! ! A25 A(1,13,10) 103.3793 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 101.0704 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 91.3874 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 119.6459 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 118.8468 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 114.694 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -176.009 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -17.4294 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 34.4207 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -166.9997 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) -64.7515 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) 93.8281 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,10) -0.0258 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -124.4014 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 120.0957 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,10) 124.3438 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -0.0318 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -115.5347 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,10) -120.1536 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 115.4709 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -0.032 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 176.0259 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) -34.4244 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,9) 64.7789 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) 17.4465 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) 166.9962 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,9) -93.8005 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) -0.0184 calculate D2E/DX2 analytically ! ! D23 D(2,5,9,11) -120.1448 calculate D2E/DX2 analytically ! ! D24 D(2,5,9,12) 124.3564 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) -124.3871 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 115.4864 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -0.0123 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 120.1136 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -0.0129 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) -115.5116 calculate D2E/DX2 analytically ! ! D31 D(5,9,10,13) -64.7557 calculate D2E/DX2 analytically ! ! D32 D(5,9,10,14) 93.8305 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) 34.4267 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -166.9871 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) -176.024 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -17.4378 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,1) 64.7724 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) 176.0244 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) -34.4013 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,1) -93.814 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 17.438 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 167.0123 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589630 1.196148 2.232519 2 6 0 0.026233 0.019516 1.777967 3 1 0 1.423003 1.159377 2.908886 4 1 0 -0.035309 2.063633 2.337139 5 6 0 -0.993016 0.015865 0.845482 6 1 0 0.606409 -0.881088 1.882331 7 1 0 -1.363440 -0.918501 0.467204 8 1 0 -1.715769 0.810384 0.864463 9 6 0 -0.066858 0.828997 -0.903818 10 6 0 1.229104 1.076107 -0.494126 11 1 0 -0.767057 1.643328 -0.927865 12 1 0 -0.258513 0.051347 -1.619262 13 6 0 1.515486 2.009961 0.482776 14 1 0 1.962406 0.310037 -0.678472 15 1 0 2.527256 2.130624 0.822019 16 1 0 0.912634 2.896969 0.544518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381484 0.000000 3 H 1.073934 2.128198 0.000000 4 H 1.074255 2.120111 1.808659 0.000000 5 C 2.412822 1.381452 3.376744 2.708430 0.000000 6 H 2.106614 1.076376 2.425725 3.047956 2.106595 7 H 3.376767 2.128184 4.247782 3.762141 1.073940 8 H 2.708368 2.120031 3.762094 2.561905 1.074241 9 C 3.225273 2.802837 4.106768 3.468302 2.139861 10 C 2.803199 2.779513 3.409549 3.254229 2.802941 11 H 3.468226 3.253859 4.444235 3.372293 2.417530 12 H 4.106839 3.409290 4.955739 4.444347 2.572104 13 C 2.140350 2.803081 2.572558 2.417955 3.224989 14 H 3.338200 3.141220 3.725785 4.019935 3.338187 15 H 2.572382 3.409653 2.552981 2.977721 4.106711 16 H 2.417947 3.253742 2.978244 2.192381 3.467397 6 7 8 9 10 6 H 0.000000 7 H 2.425755 0.000000 8 H 3.047892 1.808589 0.000000 9 C 3.337710 2.571882 2.417865 0.000000 10 C 3.141005 3.409384 3.254021 1.381458 0.000000 11 H 4.019488 2.977390 2.192325 1.074240 2.120030 12 H 3.725410 2.552412 2.978023 1.073933 2.128161 13 C 3.338164 4.106622 3.467807 2.412702 1.381461 14 H 3.132925 3.726007 4.019947 2.106659 1.076374 15 H 3.726168 4.955862 4.443884 3.376710 2.128248 16 H 4.019606 4.443456 3.371158 2.708060 2.120017 11 12 13 14 15 11 H 0.000000 12 H 1.808604 0.000000 13 C 2.708197 3.376656 0.000000 14 H 3.047923 2.425796 2.106651 0.000000 15 H 3.761921 4.247794 1.073929 2.425916 0.000000 16 H 2.561424 3.761794 1.074256 3.047942 1.808673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070723 -1.206052 -0.178171 2 6 0 1.389717 0.000641 0.413972 3 1 0 1.277342 -2.123326 0.340723 4 1 0 1.096968 -1.280773 -1.249503 5 6 0 1.069415 1.206770 -0.178538 6 1 0 1.566299 0.000897 1.475765 7 1 0 1.275281 2.124455 0.339941 8 1 0 1.095657 1.281131 -1.249880 9 6 0 -1.070445 1.205957 -0.178235 10 6 0 -1.389795 -0.000584 0.413967 11 1 0 -1.096668 1.280539 -1.249562 12 1 0 -1.277131 2.123321 0.340469 13 6 0 -1.069627 -1.206745 -0.178572 14 1 0 -1.566626 -0.000801 1.475716 15 1 0 -1.275638 -2.124472 0.339753 16 1 0 -1.095413 -1.280885 -1.249957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348888 3.7586082 2.3801870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8301559320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.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=4687468. SCF Done: E(RHF) = -231.602802441 A.U. after 1 cycles Convg = 0.7810D-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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.04D-11 2.64D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.21D-12 3.30D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.05D-14 3.82D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.26D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.52D-08. Inverted reduced A of dimension 299 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94466 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52283 -0.50445 -0.48525 Alpha occ. eigenvalues -- -0.47661 -0.31346 -0.29216 Alpha virt. eigenvalues -- 0.14564 0.17064 0.26439 0.28738 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34069 0.35700 0.37634 0.38684 Alpha virt. eigenvalues -- 0.38923 0.42535 0.43027 0.48103 0.53553 Alpha virt. eigenvalues -- 0.59312 0.63304 0.84103 0.87175 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00487 1.01013 1.07036 Alpha virt. eigenvalues -- 1.08305 1.09471 1.12985 1.16178 1.18646 Alpha virt. eigenvalues -- 1.25695 1.25780 1.31741 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37293 1.37361 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46675 1.47396 1.61229 1.78599 Alpha virt. eigenvalues -- 1.84846 1.86652 1.97387 2.11062 2.63476 Alpha virt. eigenvalues -- 2.69573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342035 0.439326 0.392462 0.395178 -0.105792 -0.043477 2 C 0.439326 5.281959 -0.044230 -0.054302 0.439135 0.407751 3 H 0.392462 -0.044230 0.468323 -0.023482 0.003246 -0.002369 4 H 0.395178 -0.054302 -0.023482 0.477430 0.000908 0.002374 5 C -0.105792 0.439135 0.003246 0.000908 5.342174 -0.043485 6 H -0.043477 0.407751 -0.002369 0.002374 -0.043485 0.469786 7 H 0.003247 -0.044224 -0.000059 -0.000029 0.392458 -0.002370 8 H 0.000906 -0.054306 -0.000029 0.001746 0.395180 0.002375 9 C -0.020001 -0.033008 0.000120 0.000332 0.081271 0.000475 10 C -0.032964 -0.086044 0.000416 -0.000074 -0.033006 -0.000291 11 H 0.000333 -0.000075 -0.000004 -0.000069 -0.016289 -0.000006 12 H 0.000120 0.000417 -0.000001 -0.000004 -0.009497 -0.000007 13 C 0.081083 -0.032975 -0.009473 -0.016262 -0.020009 0.000475 14 H 0.000474 -0.000292 -0.000007 -0.000006 0.000476 0.000042 15 H -0.009480 0.000416 -0.000080 0.000225 0.000120 -0.000007 16 H -0.016266 -0.000076 0.000226 -0.001571 0.000333 -0.000006 7 8 9 10 11 12 1 C 0.003247 0.000906 -0.020001 -0.032964 0.000333 0.000120 2 C -0.044224 -0.054306 -0.033008 -0.086044 -0.000075 0.000417 3 H -0.000059 -0.000029 0.000120 0.000416 -0.000004 -0.000001 4 H -0.000029 0.001746 0.000332 -0.000074 -0.000069 -0.000004 5 C 0.392458 0.395180 0.081271 -0.033006 -0.016289 -0.009497 6 H -0.002370 0.002375 0.000475 -0.000291 -0.000006 -0.000007 7 H 0.468331 -0.023484 -0.009504 0.000416 0.000226 -0.000081 8 H -0.023484 0.477444 -0.016278 -0.000073 -0.001573 0.000226 9 C -0.009504 -0.016278 5.342159 0.439132 0.395183 0.392463 10 C 0.000416 -0.000073 0.439132 5.282002 -0.054303 -0.044230 11 H 0.000226 -0.001573 0.395183 -0.054303 0.477423 -0.023480 12 H -0.000081 0.000226 0.392463 -0.044230 -0.023480 0.468334 13 C 0.000120 0.000333 -0.105827 0.439331 0.000906 0.003248 14 H -0.000007 -0.000006 -0.043472 0.407749 0.002374 -0.002369 15 H -0.000001 -0.000004 0.003246 -0.044219 -0.000029 -0.000059 16 H -0.000004 -0.000069 0.000907 -0.054320 0.001747 -0.000029 13 14 15 16 1 C 0.081083 0.000474 -0.009480 -0.016266 2 C -0.032975 -0.000292 0.000416 -0.000076 3 H -0.009473 -0.000007 -0.000080 0.000226 4 H -0.016262 -0.000006 0.000225 -0.001571 5 C -0.020009 0.000476 0.000120 0.000333 6 H 0.000475 0.000042 -0.000007 -0.000006 7 H 0.000120 -0.000007 -0.000001 -0.000004 8 H 0.000333 -0.000006 -0.000004 -0.000069 9 C -0.105827 -0.043472 0.003246 0.000907 10 C 0.439331 0.407749 -0.044219 -0.054320 11 H 0.000906 0.002374 -0.000029 0.001747 12 H 0.003248 -0.002369 -0.000059 -0.000029 13 C 5.342009 -0.043466 0.392461 0.395189 14 H -0.043466 0.469761 -0.002367 0.002374 15 H 0.392461 -0.002367 0.468305 -0.023479 16 H 0.395189 0.002374 -0.023479 0.477445 Mulliken atomic charges: 1 1 C -0.427183 2 C -0.219471 3 H 0.214942 4 H 0.217607 5 C -0.427224 6 H 0.208740 7 H 0.214963 8 H 0.217612 9 C -0.427200 10 C -0.219523 11 H 0.217636 12 H 0.214948 13 C -0.427142 14 H 0.208743 15 H 0.214953 16 H 0.217599 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005366 2 C -0.010732 5 C 0.005351 9 C 0.005384 10 C -0.010780 13 C 0.005410 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064325 2 C -0.168881 3 H 0.004951 4 H 0.003703 5 C 0.064402 6 H 0.022885 7 H 0.004926 8 H 0.003656 9 C 0.064430 10 C -0.168939 11 H 0.003677 12 H 0.004902 13 C 0.064392 14 H 0.022906 15 H 0.004979 16 H 0.003687 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072979 2 C -0.145996 3 H 0.000000 4 H 0.000000 5 C 0.072984 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.073009 10 C -0.146033 11 H 0.000000 12 H 0.000000 13 C 0.073057 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8251 YY= -35.7151 ZZ= -36.1429 XY= -0.0038 XZ= -0.0008 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9308 YY= 3.1793 ZZ= 2.7515 XY= -0.0038 XZ= -0.0008 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0015 ZZZ= -1.4118 XYY= -0.0002 XXY= 0.0001 XXZ= 2.2432 XZZ= 0.0003 YZZ= 0.0001 YYZ= 1.4217 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1989 YYYY= -307.7639 ZZZZ= -89.1470 XXXY= -0.0268 XXXZ= -0.0058 YYYX= -0.0073 YYYZ= -0.0008 ZZZX= -0.0021 ZZZY= 0.0003 XXYY= -116.4667 XXZZ= -76.0072 YYZZ= -68.2347 XXYZ= -0.0011 YYXZ= -0.0012 ZZXY= -0.0031 N-N= 2.288301559320D+02 E-N=-9.960056071533D+02 KE= 2.312133375715D+02 Exact polarizability: 63.750 -0.007 74.238 -0.002 0.004 50.338 Approx polarizability: 59.561 -0.009 74.161 -0.002 0.006 47.600 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9130 -1.4267 -0.0010 -0.0008 -0.0005 3.9748 Low frequencies --- 4.1816 155.3855 381.9316 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.9130 155.3855 381.9316 Red. masses -- 8.4579 2.2250 5.3923 Frc consts -- 3.5154 0.0317 0.4634 IR Inten -- 1.6230 0.0000 0.0613 Raman Activ -- 27.0206 0.1941 42.1281 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 4 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 5 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.28 0.01 0.00 6 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 7 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 8 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 9 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 10 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 11 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 12 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 13 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.28 -0.01 0.00 14 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 15 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 16 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 4 5 6 A A A Frequencies -- 395.1934 441.8531 459.2998 Red. masses -- 4.5461 2.1413 2.1542 Frc consts -- 0.4183 0.2463 0.2677 IR Inten -- 0.0000 12.2024 0.0045 Raman Activ -- 21.0839 18.2026 1.7915 Depolar (P) -- 0.7500 0.7500 0.1168 Depolar (U) -- 0.8571 0.8571 0.2091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.16 0.00 -0.01 0.14 0.00 -0.12 3 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 4 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.21 0.06 5 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 6 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.18 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 8 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.21 0.06 9 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.04 0.05 10 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 11 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.18 0.19 0.06 12 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.13 13 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.04 0.05 14 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.48 0.00 -0.17 15 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.13 16 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.19 0.06 7 8 9 A A A Frequencies -- 459.8479 494.2370 858.4723 Red. masses -- 1.7182 1.8142 1.4367 Frc consts -- 0.2141 0.2611 0.6238 IR Inten -- 2.7893 0.0408 0.1244 Raman Activ -- 0.6302 8.1939 5.1380 Depolar (P) -- 0.7480 0.1989 0.7302 Depolar (U) -- 0.8558 0.3318 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 -0.05 0.08 -0.02 0.00 -0.03 0.01 2 6 0.03 0.00 0.12 0.10 0.00 0.08 -0.13 0.00 0.00 3 1 0.03 -0.04 -0.27 0.01 -0.03 -0.25 0.38 -0.03 -0.13 4 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 5 6 -0.02 -0.09 -0.03 -0.05 -0.08 -0.02 0.00 0.03 0.01 6 1 0.14 0.00 0.10 0.31 0.00 0.04 0.23 0.00 -0.07 7 1 0.03 0.04 -0.27 0.01 0.03 -0.25 0.38 0.03 -0.13 8 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 -0.21 -0.08 0.00 9 6 -0.01 0.09 0.03 0.05 -0.09 -0.02 0.00 0.03 0.01 10 6 0.02 0.00 -0.12 -0.10 0.00 0.08 0.13 0.00 0.00 11 1 -0.08 0.37 0.05 0.12 -0.32 -0.04 0.21 -0.08 0.00 12 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 -0.38 0.03 -0.13 13 6 -0.01 -0.09 0.03 0.05 0.09 -0.02 0.00 -0.03 0.01 14 1 0.12 0.00 -0.10 -0.31 0.00 0.04 -0.23 0.00 -0.07 15 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 16 1 -0.08 -0.37 0.05 0.12 0.32 -0.04 0.21 0.08 0.00 10 11 12 A A A Frequencies -- 865.3991 872.0560 885.9903 Red. masses -- 1.2599 1.4576 1.0883 Frc consts -- 0.5559 0.6531 0.5033 IR Inten -- 16.0090 71.7950 7.3068 Raman Activ -- 1.1445 6.2505 0.6179 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 4 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.19 -0.18 -0.02 5 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 6 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 7 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 8 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.19 -0.18 0.02 9 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 10 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 11 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.19 -0.18 0.02 12 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 14 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 15 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 16 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.19 -0.18 -0.02 13 14 15 A A A Frequencies -- 981.2168 1085.2322 1105.7882 Red. masses -- 1.2294 1.0423 1.8283 Frc consts -- 0.6974 0.7233 1.3172 IR Inten -- 0.0000 0.0000 2.6598 Raman Activ -- 0.7843 3.8319 7.1471 Depolar (P) -- 0.7500 0.7500 0.0480 Depolar (U) -- 0.8571 0.8571 0.0917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 3 1 0.27 -0.11 -0.19 0.25 0.16 0.14 -0.18 0.20 0.23 4 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 5 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 6 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 7 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 8 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 9 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 11 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 12 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 13 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 14 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 15 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 16 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 16 17 18 A A A Frequencies -- 1119.2753 1131.1158 1160.6644 Red. masses -- 1.0766 1.9132 1.2593 Frc consts -- 0.7947 1.4422 0.9995 IR Inten -- 0.2043 26.4794 0.1534 Raman Activ -- 0.0001 0.1131 19.3076 Depolar (P) -- 0.7337 0.7500 0.3199 Depolar (U) -- 0.8464 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 3 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 4 1 0.25 0.25 0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 5 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 6 1 0.00 0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 7 1 0.19 -0.17 0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 8 1 -0.25 0.25 -0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 9 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 10 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 11 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 12 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 13 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 14 1 0.00 0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 15 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 16 1 -0.25 0.25 0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 19 20 21 A A A Frequencies -- 1162.5744 1188.2461 1198.1099 Red. masses -- 1.2212 1.2189 1.2364 Frc consts -- 0.9725 1.0140 1.0457 IR Inten -- 31.4910 0.0001 0.0008 Raman Activ -- 2.9729 5.4192 6.9410 Depolar (P) -- 0.7500 0.1508 0.7500 Depolar (U) -- 0.8571 0.2621 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 2 6 0.06 0.00 -0.04 -0.03 0.00 0.05 0.00 0.01 0.00 3 1 0.35 0.07 -0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 4 1 -0.09 0.02 0.03 0.38 -0.02 -0.03 -0.37 -0.02 0.00 5 6 -0.03 -0.02 0.03 -0.02 0.04 -0.02 -0.07 0.01 0.00 6 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 0.02 0.00 7 1 0.35 -0.07 -0.02 -0.03 0.06 -0.02 0.33 -0.05 -0.04 8 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 9 6 -0.03 0.02 -0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 10 6 0.06 0.00 0.04 0.03 0.00 0.05 0.00 -0.01 0.00 11 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 12 1 0.35 0.07 0.02 0.03 0.06 -0.02 0.33 0.05 0.04 13 6 -0.03 -0.02 -0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 14 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 15 1 0.35 -0.07 0.02 0.03 -0.06 -0.02 -0.33 0.05 -0.04 16 1 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 22 23 24 A A A Frequencies -- 1218.4286 1396.5010 1403.1172 Red. masses -- 1.2706 1.4491 2.0930 Frc consts -- 1.1113 1.6650 2.4278 IR Inten -- 20.3766 3.5443 2.1109 Raman Activ -- 3.2420 7.0420 2.6123 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 3 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 4 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 5 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 6 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 7 1 -0.13 -0.05 0.10 0.11 -0.08 0.06 0.15 -0.07 0.04 8 1 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.06 0.41 -0.07 9 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 10 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 11 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 12 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 13 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 14 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 15 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 16 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 25 26 27 A A A Frequencies -- 1417.6589 1423.5603 1582.9873 Red. masses -- 1.8760 1.3470 1.3351 Frc consts -- 2.2214 1.6083 1.9712 IR Inten -- 0.1063 0.0000 10.4158 Raman Activ -- 9.9382 8.8849 0.0173 Depolar (P) -- 0.0499 0.7500 0.7497 Depolar (U) -- 0.0951 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 4 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 5 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 6 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 9 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 10 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 11 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 12 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 13 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 14 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 16 1 0.20 -0.39 -0.06 -0.03 0.19 0.05 -0.01 -0.15 0.03 28 29 30 A A A Frequencies -- 1599.7348 1671.4265 1687.0463 Red. masses -- 1.1983 1.2690 1.4925 Frc consts -- 1.8068 2.0887 2.5028 IR Inten -- 0.0000 0.5763 0.4244 Raman Activ -- 9.3377 3.5406 22.8713 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 0.01 -0.09 -0.03 2 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 0.10 0.01 3 1 0.03 0.19 0.30 0.03 0.16 0.33 -0.06 0.11 0.34 4 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 -0.11 0.40 -0.06 5 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 -0.02 -0.06 0.01 6 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 -0.24 0.01 7 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 0.06 0.04 -0.19 8 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 0.08 0.26 0.04 9 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 0.02 -0.06 0.01 10 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 0.10 0.01 11 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 -0.08 0.26 0.04 12 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 -0.06 0.04 -0.19 13 6 0.00 0.01 0.03 -0.01 0.06 0.04 -0.01 -0.09 -0.03 14 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 0.01 15 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 0.06 0.11 0.34 16 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 0.11 0.40 -0.06 31 32 33 A A A Frequencies -- 1687.1416 1747.5144 3301.9964 Red. masses -- 1.2497 2.8536 1.0709 Frc consts -- 2.0959 5.1343 6.8797 IR Inten -- 8.1038 0.0000 0.3934 Raman Activ -- 11.0893 22.2433 20.5922 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.02 0.12 0.03 0.00 -0.02 -0.01 2 6 -0.02 0.02 -0.02 0.00 -0.22 0.00 -0.01 0.00 -0.04 3 1 -0.02 -0.14 -0.27 0.01 0.00 -0.20 -0.05 0.22 -0.13 4 1 0.05 -0.25 0.05 0.02 -0.30 0.08 0.00 0.01 0.20 5 6 0.00 -0.07 0.04 -0.02 0.12 -0.03 0.00 0.02 0.00 6 1 0.00 -0.05 -0.03 0.00 0.38 0.00 0.09 0.00 0.54 7 1 0.00 0.17 -0.38 -0.01 0.00 0.20 -0.05 -0.21 -0.13 8 1 0.08 0.38 0.07 -0.01 -0.30 -0.08 0.00 -0.01 0.18 9 6 0.00 -0.07 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.00 10 6 0.02 0.02 -0.02 0.00 0.22 0.00 -0.01 0.00 0.04 11 1 -0.08 0.38 0.07 -0.01 0.30 0.08 0.00 0.01 -0.18 12 1 0.00 0.17 -0.38 -0.01 0.00 -0.20 -0.05 0.21 0.13 13 6 -0.01 0.04 0.03 0.02 -0.12 -0.03 0.00 0.02 0.01 14 1 0.00 -0.05 -0.03 0.00 -0.38 0.00 0.09 0.00 -0.53 15 1 0.02 -0.14 -0.27 0.01 0.00 0.20 -0.05 -0.22 0.13 16 1 -0.05 -0.25 0.05 0.01 0.30 -0.07 0.00 -0.01 -0.19 34 35 36 A A A Frequencies -- 3302.8372 3307.2919 3308.9389 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8062 6.9703 6.9372 IR Inten -- 0.0019 27.4596 31.0954 Raman Activ -- 26.9724 77.6482 2.1577 Depolar (P) -- 0.7500 0.7010 0.7500 Depolar (U) -- 0.8571 0.8242 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 4 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 5 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 6 1 0.00 0.00 0.01 0.11 0.00 0.64 0.07 0.00 0.41 7 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 9 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 11 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 12 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 13 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 14 1 0.00 0.00 -0.01 -0.11 0.00 0.64 0.07 0.00 -0.41 15 1 0.05 0.26 -0.15 0.03 0.15 -0.09 0.03 0.17 -0.10 16 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 37 38 39 A A A Frequencies -- 3317.4650 3324.5972 3379.7967 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9315 7.5046 IR Inten -- 30.9095 1.1181 0.0000 Raman Activ -- 0.2778 361.8134 23.5332 Depolar (P) -- 0.7209 0.0785 0.7500 Depolar (U) -- 0.8378 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 4 1 0.00 0.02 0.37 0.00 0.02 0.36 0.00 -0.03 -0.30 5 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 6 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 7 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 8 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 9 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 12 1 -0.06 0.29 0.17 0.06 -0.26 -0.15 0.07 -0.34 -0.19 13 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 14 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 15 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 16 1 0.00 0.02 0.37 0.00 0.02 0.36 0.00 0.03 0.30 40 41 42 A A A Frequencies -- 3383.8964 3396.8279 3403.6533 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5760 12.5536 40.0918 Raman Activ -- 36.0402 92.0174 97.8276 Depolar (P) -- 0.7500 0.7500 0.6033 Depolar (U) -- 0.8571 0.8571 0.7526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 4 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 5 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 6 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 7 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 9 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 12 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 13 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 14 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 15 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 16 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 397.96813 480.16210 758.23506 X 1.00000 -0.00019 0.00000 Y 0.00019 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18038 0.11423 Rotational constants (GHZ): 4.53489 3.75861 2.38019 1 imaginary frequencies ignored. Zero-point vibrational energy 398741.1 (Joules/Mol) 95.30141 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.51 568.59 635.73 660.83 (Kelvin) 661.62 711.10 1235.15 1245.11 1254.69 1274.74 1411.75 1561.41 1590.98 1610.39 1627.42 1669.94 1672.68 1709.62 1723.81 1753.04 2009.25 2018.77 2039.69 2048.18 2277.56 2301.66 2404.81 2427.28 2427.42 2514.28 4750.83 4752.04 4758.45 4760.82 4773.09 4783.35 4862.77 4868.67 4887.27 4897.09 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157501 Thermal correction to Enthalpy= 0.158445 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.561 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.599 8.940 Vibration 1 0.620 1.897 2.605 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257874D-56 -56.588592 -130.300048 Total V=0 0.185244D+14 13.267744 30.550110 Vib (Bot) 0.647507D-69 -69.188756 -159.312998 Vib (Bot) 1 0.130288D+01 0.114904 0.264577 Vib (Bot) 2 0.472758D+00 -0.325362 -0.749173 Vib (Bot) 3 0.452592D+00 -0.344294 -0.792765 Vib (Bot) 4 0.390664D+00 -0.408197 -0.939908 Vib (Bot) 5 0.370535D+00 -0.431171 -0.992808 Vib (Bot) 6 0.369925D+00 -0.431886 -0.994454 Vib (Bot) 7 0.334236D+00 -0.475947 -1.095908 Vib (V=0) 0.465136D+01 0.667580 1.537160 Vib (V=0) 1 0.189553D+01 0.277730 0.639497 Vib (V=0) 2 0.118811D+01 0.074858 0.172366 Vib (V=0) 3 0.117442D+01 0.069823 0.160772 Vib (V=0) 4 0.113452D+01 0.054813 0.126211 Vib (V=0) 5 0.112233D+01 0.050121 0.115408 Vib (V=0) 6 0.112197D+01 0.049981 0.115085 Vib (V=0) 7 0.110143D+01 0.041956 0.096606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136259D+06 5.134366 11.822316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059505 -0.000083047 -0.000019381 2 6 0.000076542 0.000076154 0.000028297 3 1 0.000006469 0.000008644 -0.000012054 4 1 0.000008165 -0.000004617 0.000005127 5 6 -0.000001004 -0.000005158 -0.000051697 6 1 -0.000018171 -0.000005089 0.000026839 7 1 0.000003114 0.000003120 0.000001462 8 1 -0.000010475 0.000001957 0.000001879 9 6 -0.000042726 -0.000023213 0.000024442 10 6 0.000031815 0.000047824 0.000090289 11 1 0.000000425 0.000008127 -0.000020744 12 1 -0.000008550 -0.000005231 0.000005552 13 6 -0.000007674 -0.000036064 -0.000068346 14 1 0.000007382 0.000019259 -0.000024565 15 1 -0.000003332 -0.000004432 0.000009139 16 1 0.000017524 0.000001766 0.000003762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090289 RMS 0.000032308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083385 RMS 0.000014530 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 --- -0.07803 0.00294 0.00917 0.01564 0.01654 Eigenvalues --- 0.01702 0.03079 0.03117 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07535 Eigenvalues --- 0.08519 0.08739 0.10152 0.13075 0.13193 Eigenvalues --- 0.14243 0.16301 0.22103 0.38558 0.38611 Eigenvalues --- 0.38963 0.39088 0.39275 0.39609 0.39767 Eigenvalues --- 0.39803 0.39882 0.40184 0.40264 0.48016 Eigenvalues --- 0.48498 0.57773 Eigenvectors required to have negative eigenvalues: R9 R4 R10 R5 R13 1 -0.55527 0.55520 0.14998 0.14998 -0.14997 R1 D34 D20 D4 D42 1 -0.14997 0.11745 -0.11738 -0.11736 0.11735 Angle between quadratic step and forces= 76.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032810 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61063 -0.00008 0.00000 -0.00007 -0.00007 2.61055 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R4 4.04468 0.00001 0.00000 -0.00069 -0.00069 4.04398 R5 2.61057 0.00003 0.00000 -0.00001 -0.00001 2.61055 R6 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03404 R7 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R9 4.04375 -0.00003 0.00000 0.00023 0.00023 4.04398 R10 2.61058 0.00004 0.00000 -0.00003 -0.00003 2.61055 R11 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61058 -0.00007 0.00000 -0.00003 -0.00003 2.61055 R14 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R16 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 A1 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A2 2.07439 0.00001 0.00000 -0.00001 -0.00001 2.07439 A3 1.80418 0.00001 0.00000 0.00024 0.00024 1.80442 A4 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A5 1.76421 -0.00001 0.00000 -0.00015 -0.00015 1.76406 A6 1.59502 -0.00001 0.00000 0.00010 0.00010 1.59512 A7 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A8 2.04982 0.00000 0.00000 0.00008 0.00008 2.04989 A9 2.04983 0.00000 0.00000 0.00006 0.00006 2.04989 A10 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A11 2.07433 0.00000 0.00000 0.00006 0.00006 2.07439 A12 1.80438 0.00000 0.00000 0.00004 0.00004 1.80442 A13 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A14 1.76394 0.00001 0.00000 0.00012 0.00012 1.76406 A15 1.59539 0.00000 0.00000 -0.00027 -0.00027 1.59512 A16 1.80448 0.00000 0.00000 -0.00006 -0.00006 1.80442 A17 1.59504 0.00001 0.00000 0.00008 0.00008 1.59512 A18 1.76420 0.00000 0.00000 -0.00014 -0.00014 1.76406 A19 2.07432 0.00000 0.00000 0.00007 0.00007 2.07439 A20 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A21 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A22 2.12364 0.00001 0.00000 0.00015 0.00015 2.12379 A23 2.04993 0.00000 0.00000 -0.00003 -0.00003 2.04989 A24 2.04991 -0.00001 0.00000 -0.00002 -0.00002 2.04989 A25 1.80431 -0.00001 0.00000 0.00011 0.00011 1.80442 A26 1.76401 0.00000 0.00000 0.00005 0.00005 1.76406 A27 1.59501 0.00000 0.00000 0.00011 0.00011 1.59512 A28 2.08821 0.00000 0.00000 -0.00012 -0.00012 2.08810 A29 2.07427 0.00001 0.00000 0.00012 0.00012 2.07439 A30 2.00179 -0.00001 0.00000 -0.00014 -0.00014 2.00165 D1 -3.07194 0.00001 0.00000 -0.00001 -0.00001 -3.07194 D2 -0.30420 0.00001 0.00000 0.00041 0.00041 -0.30379 D3 0.60075 0.00000 0.00000 0.00024 0.00024 0.60100 D4 -2.91470 0.00001 0.00000 0.00066 0.00066 -2.91404 D5 -1.13013 0.00000 0.00000 -0.00002 -0.00002 -1.13015 D6 1.63761 0.00001 0.00000 0.00040 0.00040 1.63801 D7 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D8 -2.17121 0.00000 0.00000 0.00051 0.00051 -2.17070 D9 2.09607 0.00001 0.00000 0.00062 0.00062 2.09669 D10 2.17021 0.00000 0.00000 0.00049 0.00049 2.17070 D11 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D12 -2.01646 0.00001 0.00000 0.00066 0.00066 -2.01580 D13 -2.09708 0.00000 0.00000 0.00039 0.00039 -2.09669 D14 2.01535 0.00000 0.00000 0.00045 0.00045 2.01580 D15 -0.00056 0.00000 0.00000 0.00056 0.00056 0.00000 D16 3.07223 0.00000 0.00000 -0.00029 -0.00029 3.07194 D17 -0.60082 0.00000 0.00000 -0.00018 -0.00018 -0.60100 D18 1.13060 -0.00001 0.00000 -0.00046 -0.00046 1.13015 D19 0.30450 -0.00001 0.00000 -0.00071 -0.00071 0.30379 D20 2.91463 -0.00001 0.00000 -0.00060 -0.00060 2.91404 D21 -1.63713 -0.00001 0.00000 -0.00088 -0.00088 -1.63801 D22 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D23 -2.09692 0.00000 0.00000 0.00023 0.00023 -2.09669 D24 2.17043 0.00000 0.00000 0.00027 0.00027 2.17070 D25 -2.17097 0.00000 0.00000 0.00027 0.00027 -2.17070 D26 2.01562 0.00000 0.00000 0.00018 0.00018 2.01580 D27 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D28 2.09638 0.00000 0.00000 0.00031 0.00031 2.09669 D29 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D30 -2.01606 0.00000 0.00000 0.00026 0.00026 -2.01580 D31 -1.13020 0.00000 0.00000 0.00005 0.00005 -1.13015 D32 1.63765 0.00001 0.00000 0.00035 0.00035 1.63801 D33 0.60086 0.00001 0.00000 0.00014 0.00014 0.60100 D34 -2.91447 0.00002 0.00000 0.00044 0.00044 -2.91404 D35 -3.07220 0.00001 0.00000 0.00026 0.00026 -3.07194 D36 -0.30435 0.00001 0.00000 0.00056 0.00056 -0.30379 D37 1.13049 0.00000 0.00000 -0.00034 -0.00034 1.13015 D38 3.07221 -0.00001 0.00000 -0.00026 -0.00026 3.07194 D39 -0.60042 0.00000 0.00000 -0.00058 -0.00058 -0.60100 D40 -1.63736 -0.00001 0.00000 -0.00064 -0.00064 -1.63801 D41 0.30435 -0.00001 0.00000 -0.00056 -0.00056 0.30379 D42 2.91491 -0.00001 0.00000 -0.00088 -0.00088 2.91404 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-4.924346D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,13) 2.1404 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0764 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0739 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.1399 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3815 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0739 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3815 -DE/DX = -0.0001 ! ! R14 R(10,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0739 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6389 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8538 -DE/DX = 0.0 ! ! A3 A(2,1,13) 103.3719 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.6923 -DE/DX = 0.0 ! ! A5 A(3,1,13) 101.0817 -DE/DX = 0.0 ! ! A6 A(4,1,13) 91.3879 -DE/DX = 0.0 ! ! A7 A(1,2,5) 121.6846 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.4458 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.4466 -DE/DX = 0.0 ! ! A10 A(2,5,7) 119.6397 -DE/DX = 0.0 ! ! A11 A(2,5,8) 118.8501 -DE/DX = 0.0 ! ! A12 A(2,5,9) 103.3834 -DE/DX = 0.0 ! ! A13 A(7,5,8) 114.6861 -DE/DX = 0.0 ! ! A14 A(7,5,9) 101.0665 -DE/DX = 0.0 ! ! A15 A(8,5,9) 91.4093 -DE/DX = 0.0 ! ! A16 A(5,9,10) 103.389 -DE/DX = 0.0 ! ! A17 A(5,9,11) 91.3892 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.0812 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.8495 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.6376 -DE/DX = 0.0 ! ! A21 A(11,9,12) 114.6883 -DE/DX = 0.0 ! ! A22 A(9,10,13) 121.6756 -DE/DX = 0.0 ! ! A23 A(9,10,14) 117.4522 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.4512 -DE/DX = 0.0 ! ! A25 A(1,13,10) 103.3793 -DE/DX = 0.0 ! ! A26 A(1,13,15) 101.0704 -DE/DX = 0.0 ! ! A27 A(1,13,16) 91.3874 -DE/DX = 0.0 ! ! A28 A(10,13,15) 119.6459 -DE/DX = 0.0 ! ! A29 A(10,13,16) 118.8468 -DE/DX = 0.0 ! ! A30 A(15,13,16) 114.694 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -176.009 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -17.4294 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 34.4207 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -166.9997 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -64.7515 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) 93.8281 -DE/DX = 0.0 ! ! D7 D(2,1,13,10) -0.0258 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -124.4014 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 120.0957 -DE/DX = 0.0 ! ! D10 D(3,1,13,10) 124.3438 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -0.0318 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -115.5347 -DE/DX = 0.0 ! ! D13 D(4,1,13,10) -120.1536 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 115.4709 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -0.032 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 176.0259 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) -34.4244 -DE/DX = 0.0 ! ! D18 D(1,2,5,9) 64.7789 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) 17.4465 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) 166.9962 -DE/DX = 0.0 ! ! D21 D(6,2,5,9) -93.8005 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) -0.0184 -DE/DX = 0.0 ! ! D23 D(2,5,9,11) -120.1448 -DE/DX = 0.0 ! ! D24 D(2,5,9,12) 124.3564 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) -124.3871 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 115.4864 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -0.0123 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 120.1136 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -0.0129 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) -115.5116 -DE/DX = 0.0 ! ! D31 D(5,9,10,13) -64.7557 -DE/DX = 0.0 ! ! D32 D(5,9,10,14) 93.8305 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) 34.4267 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -166.9871 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) -176.024 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -17.4378 -DE/DX = 0.0 ! ! D37 D(9,10,13,1) 64.7724 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 176.0244 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -34.4013 -DE/DX = 0.0 ! ! D40 D(14,10,13,1) -93.814 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 17.438 -DE/DX = 0.0 ! ! 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513,0.00000100,0.00000516,0.00005170,0.00001817,0.00000509,-0.00002684 ,-0.00000311,-0.00000312,-0.00000146,0.00001048,-0.00000196,-0.0000018 8,0.00004273,0.00002321,-0.00002444,-0.00003182,-0.00004782,-0.0000902 9,-0.00000042,-0.00000813,0.00002074,0.00000855,0.00000523,-0.00000555 ,0.00000767,0.00003606,0.00006835,-0.00000738,-0.00001926,0.00002456,0 .00000333,0.00000443,-0.00000914,-0.00001752,-0.00000177,-0.00000376\\ \@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 35.1 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 19:53:47 2012.