Entering Link 1 = C:\G09W\l1.exe PID= 4912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Anti2\Opt_boat_QST 2_321G_2.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Opt_boat_final_ts_2 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.62389 1.75662 -1.71851 C -0.11628 0.6423 -1.50174 C -0.09429 -0.04024 -0.12143 C 0.43525 -1.4306 -0.51902 C 0.59717 -1.23093 -2.03741 C 1.8157 -1.37257 -2.61334 H 0.60861 2.23086 -2.67756 H -0.71597 0.23671 -2.28964 H -0.25242 -0.98037 -2.63768 H 2.66529 -1.62313 -2.01308 H 1.9282 -1.23383 -3.66833 H 1.22358 2.16221 -0.93062 H -1.07206 -0.09606 0.30957 H 0.56672 0.45731 0.5571 H 1.36935 -1.65007 -0.04553 H -0.26943 -2.20344 -0.29305 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.46294 -1.11895 -0.51866 C 0.62485 -0.91928 -2.03705 C 1.74882 -1.34838 -2.66086 C 1.42403 1.95131 -1.65116 C 0.43042 1.05601 -1.43261 C 0.31862 0.34716 -0.07003 H -0.40878 -1.69353 -0.28443 H -0.15007 -0.44175 -2.59951 H -0.2764 0.84164 -2.20679 H 1.10493 0.63825 0.59472 H -0.62752 0.52867 0.39556 H 1.32367 -1.58395 -0.08528 H 1.86132 -1.20964 -3.71585 H 2.52375 -1.82591 -2.09841 H 2.13085 2.16568 -0.87698 H 1.5017 2.44383 -2.59789 Iteration 1 RMS(Cart)= 0.09828189 RMS(Int)= 0.66637959 Iteration 2 RMS(Cart)= 0.05195733 RMS(Int)= 0.64982813 Iteration 3 RMS(Cart)= 0.05170175 RMS(Int)= 0.64029996 Iteration 4 RMS(Cart)= 0.05389837 RMS(Int)= 0.63596537 Iteration 5 RMS(Cart)= 0.04709700 RMS(Int)= 0.63543649 Iteration 6 RMS(Cart)= 0.04134985 RMS(Int)= 0.63754794 Iteration 7 RMS(Cart)= 0.03667800 RMS(Int)= 0.64080884 Iteration 8 RMS(Cart)= 0.00558988 RMS(Int)= 0.64288183 Iteration 9 RMS(Cart)= 0.00226621 RMS(Int)= 0.64368236 Iteration 10 RMS(Cart)= 0.00097840 RMS(Int)= 0.64398620 Iteration 11 RMS(Cart)= 0.00043295 RMS(Int)= 0.64410049 Iteration 12 RMS(Cart)= 0.00019511 RMS(Int)= 0.64414304 Iteration 13 RMS(Cart)= 0.00008937 RMS(Int)= 0.64415869 Iteration 14 RMS(Cart)= 0.00004149 RMS(Int)= 0.64416434 Iteration 15 RMS(Cart)= 0.00001947 RMS(Int)= 0.64416633 Iteration 16 RMS(Cart)= 0.00000921 RMS(Int)= 0.64416701 Iteration 17 RMS(Cart)= 0.00000438 RMS(Int)= 0.64416723 Iteration 18 RMS(Cart)= 0.00000210 RMS(Int)= 0.64416729 Iteration 19 RMS(Cart)= 0.00000101 RMS(Int)= 0.64416730 Iteration 20 RMS(Cart)= 0.00000048 RMS(Int)= 0.64416730 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.64416730 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.64416730 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.64416730 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.64416730 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64416730 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64416730 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64416730 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64416730 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64416730 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5610 2.7268 0.1746 0.1658 0.9497 2 6.5497 4.7461 -1.8198 -1.8036 0.9911 3 2.0220 2.0220 0.0000 0.0000 4 2.0220 2.0220 0.0000 0.0000 5 2.9102 2.7321 -0.1746 -0.1780 1.0196 6 2.0220 2.0220 0.0000 0.0000 7 2.9102 4.7137 1.8198 1.8035 0.9911 8 2.0220 2.0220 0.0000 0.0000 9 2.0220 2.0220 0.0000 0.0000 10 2.9102 2.7447 -0.1746 -0.1655 0.9479 11 2.0220 2.0220 0.0000 0.0000 12 2.0220 2.0220 0.0000 0.0000 13 2.5610 2.7385 0.1746 0.1776 1.0169 14 2.0220 2.0220 0.0000 0.0000 15 2.0220 2.0220 0.0000 0.0000 16 2.0220 2.0220 0.0000 0.0000 17 1.0318 1.3787 0.3568 0.3469 0.9723 18 2.0944 2.0837 -0.0717 -0.0107 0.1486 19 2.0944 2.0615 -0.0717 -0.0329 0.4593 20 1.7453 1.8242 0.1028 0.0789 0.7674 21 1.9173 1.9461 0.0169 0.0288 1.7064 22 2.0944 2.0259 -0.0919 -0.0685 0.7457 23 2.0944 2.0877 0.0000 -0.0067 24 2.0944 2.0978 0.0000 0.0034 25 2.0944 2.0977 0.0000 0.0033 26 1.7453 1.3872 -0.3568 -0.3581 1.0039 27 1.9510 2.0835 0.0717 0.1325 1.8478 28 1.9510 2.0585 0.0717 0.1075 1.4988 29 1.9510 1.9264 -0.1028 -0.0246 0.2389 30 1.9510 1.8464 -0.0169 -0.1046 6.2086 31 1.9106 2.0231 0.0919 0.1125 1.2242 32 1.7453 1.4035 -0.3568 -0.3419 0.9583 33 1.9510 1.9078 -0.0169 -0.0433 2.5662 34 1.9510 1.8475 -0.1028 -0.1035 1.0068 35 1.9510 2.0592 0.0717 0.1082 1.5090 36 1.9510 2.0778 0.0717 0.1268 1.7685 37 1.9106 2.0291 0.0919 0.1185 1.2898 38 2.0944 2.1025 0.0000 0.0081 39 2.0944 2.0900 0.0000 -0.0044 40 2.0944 2.0907 0.0000 -0.0037 41 1.0318 1.3991 0.3568 0.3673 1.0296 42 1.9173 2.0178 0.0169 0.1005 5.9607 43 1.7453 1.7547 0.1028 0.0094 0.0912 44 2.0944 2.0575 -0.0717 -0.0369 0.5145 45 2.0944 2.0766 -0.0717 -0.0178 0.2478 46 2.0944 2.0257 -0.0919 -0.0687 0.7481 47 1.6827 1.9106 0.2059 0.2279 1.1073 48 -1.4589 -1.2321 0.2059 0.2268 1.1017 49 -3.1416 -2.6171 0.5100 0.5245 1.0284 50 0.0000 0.5234 0.5100 0.5234 1.0262 51 0.0000 0.0147 0.0136 0.0147 1.0824 52 -3.1416 -3.1280 0.0136 0.0136 0.9987 53 0.0000 0.0015 0.0000 0.0015 54 -1.9861 -2.0286 -0.0406 -0.0425 1.0485 55 2.0785 2.0592 -0.0056 -0.0192 56 -2.0784 -2.0542 0.0056 0.0243 57 2.2186 2.1989 -0.0349 -0.0197 0.5640 58 0.0000 0.0036 0.0000 0.0036 59 1.9861 2.0271 0.0406 0.0410 1.0109 60 0.0000 -0.0030 0.0000 -0.0030 61 -2.2186 -2.1983 0.0349 0.0203 0.5815 62 -2.0944 -1.9153 0.2059 0.1790 0.8697 63 2.1216 2.4904 -2.6316 0.3688 -0.1402 64 -0.0272 -0.1281 0.0136 -0.1009 -7.4281 65 1.0472 1.2274 0.2059 0.1802 0.8753 66 -1.0200 -0.6501 0.5100 0.3700 0.7254 67 3.1144 3.0146 -3.1280 -0.0998 0.0319 68 0.0000 -0.0017 0.0000 -0.0017 69 2.0672 2.0304 -0.0406 -0.0369 0.9089 70 -2.0672 -2.0549 -0.0056 0.0123 71 2.0672 2.0508 0.0056 -0.0164 72 -2.1487 -2.2004 -0.0349 -0.0517 1.4780 73 0.0000 -0.0025 0.0000 -0.0025 74 -2.0672 -2.0311 0.0406 0.0361 0.8904 75 0.0000 0.0009 0.0000 0.0009 76 2.1487 2.1988 0.0349 0.0501 1.4337 77 2.0944 1.8665 -0.2059 -0.2279 1.1071 78 -1.0472 -1.2855 -0.2059 -0.2383 1.1576 79 0.0272 0.0015 -0.0136 -0.0257 1.8885 80 -3.1144 3.1327 -0.0136 6.2471 -459.9249 81 -2.1216 -2.6210 -0.5100 -0.4994 0.9792 82 1.0200 0.5103 -0.5100 -0.5098 0.9995 83 -1.6827 -1.8642 -0.2059 -0.1815 0.8817 84 0.0000 0.1231 -0.0136 0.1231 -9.0611 85 -3.1416 2.7318 2.6316 5.8734 2.2319 86 1.4589 1.2878 -0.2059 -0.1711 0.8313 87 -3.1416 -3.0081 3.1280 0.1335 0.0427 88 0.0000 -0.3994 -0.5100 -0.3994 0.7832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.443 1.3552 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 2.5115 3.466 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4458 1.54 1.3552 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 2.4944 1.54 3.466 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.4524 1.54 1.3552 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(4,16) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.4492 1.3552 1.54 estimate D2E/DX2 ! ! R14 R(5,9) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R15 R(6,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R16 R(6,11) 1.07 1.07 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 78.9933 59.1189 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.3897 120.0 111.7843 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.1132 120.0 111.7843 estimate D2E/DX2 ! ! A4 A(6,1,7) 104.5216 100.0002 111.7843 estimate D2E/DX2 ! ! A5 A(6,1,12) 111.5008 109.853 111.7843 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.0745 120.0 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.6155 120.0 120.0 estimate D2E/DX2 ! ! A8 A(1,2,8) 120.1935 120.0 120.0 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.1909 120.0 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 79.48 100.0 59.1189 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.3747 111.7843 120.0 estimate D2E/DX2 ! ! A12 A(2,3,14) 117.941 111.7843 120.0 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.3769 111.7843 99.9999 estimate D2E/DX2 ! ! A14 A(4,3,14) 105.7896 111.7843 109.8532 estimate D2E/DX2 ! ! A15 A(13,3,14) 115.9161 109.4712 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 80.4122 100.0 59.1189 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.3062 111.7843 109.853 estimate D2E/DX2 ! ! A18 A(3,4,16) 105.852 111.7843 100.0002 estimate D2E/DX2 ! ! A19 A(5,4,15) 117.9831 111.7843 120.0 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.0491 111.7843 120.0 estimate D2E/DX2 ! ! A21 A(15,4,16) 116.261 109.4712 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.4626 120.0 120.0 estimate D2E/DX2 ! ! A23 A(4,5,9) 119.7488 120.0 120.0 estimate D2E/DX2 ! ! A24 A(6,5,9) 119.786 120.0 120.0 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1646 59.1189 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 115.6086 109.8532 111.7843 estimate D2E/DX2 ! ! A27 A(1,6,11) 100.5375 99.9999 111.7843 estimate D2E/DX2 ! ! A28 A(5,6,10) 117.8865 120.0 111.7843 estimate D2E/DX2 ! ! A29 A(5,6,11) 118.9823 120.0 111.7843 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.0619 120.0 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 109.4702 96.4102 120.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -70.595 -83.5898 -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -149.9488 -179.9998 -121.5567 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.9861 0.0002 58.4433 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 0.8426 0.0002 1.5567 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -179.2225 -179.9998 -178.4433 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0836 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -116.2319 -113.7953 -118.4433 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 117.9851 119.0865 118.4433 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -117.6955 -119.0863 -118.4433 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 125.989 127.1184 123.1134 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.206 0.0001 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 116.1447 113.7954 118.4433 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.1708 0.0001 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -125.9538 -127.1181 -123.1134 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -109.7414 -120.0 -96.4102 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 142.6887 121.5567 -179.9999 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -7.3387 -1.5567 0.0001 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.3237 60.0 83.5898 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -37.2461 -58.4433 0.0001 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 172.7265 178.4433 -179.9999 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0946 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 116.3311 118.4433 113.7954 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -117.7363 -118.4433 -119.0863 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 117.5013 118.4433 119.0865 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -126.073 -123.1134 -127.1181 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.1404 0.0 0.0001 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -116.374 -118.4433 -113.7953 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0517 0.0 0.0001 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 125.9843 123.1134 127.1184 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 106.9413 120.0 96.4102 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.6537 -60.0 -83.5898 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 0.0869 1.5567 0.0002 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 179.4919 -178.4433 -179.9998 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -150.1696 -121.5567 -179.9998 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 29.2354 58.4433 0.0002 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -106.8103 -96.4102 -120.0 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 7.0532 0.0001 -1.5567 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.5198 -179.9999 121.5567 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 73.7849 83.5898 60.0 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -172.3516 -179.9999 178.4433 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.885 0.0001 -58.4433 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 0.923154 1.399808 -1.901421 2 6 0 -0.141107 0.547870 -1.428489 3 6 0 -0.337928 0.372774 -0.006901 4 6 0 0.521409 -1.884735 -0.629157 5 6 0 0.542529 -1.249432 -1.935089 6 6 0 1.799649 -0.864276 -2.544487 7 1 0 0.808041 1.916915 -2.831071 8 1 0 -0.781581 0.049426 -2.125803 9 1 0 -0.376075 -1.073300 -2.454747 10 1 0 2.704263 -1.165101 -2.058608 11 1 0 1.849668 -0.759853 -3.608204 12 1 0 1.551529 1.871875 -1.175337 13 1 0 -1.332774 0.299075 0.380074 14 1 0 0.391774 0.789695 0.655377 15 1 0 1.456890 -2.054794 -0.138387 16 1 0 -0.266156 -2.571184 -0.398008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442953 0.000000 3 C 2.496865 1.445790 0.000000 4 C 3.545177 2.644887 2.494395 0.000000 5 C 2.676655 1.988541 2.669207 1.452417 0.000000 6 C 2.511544 2.646912 3.541027 2.518675 1.449159 7 H 1.070000 2.177706 3.416659 4.402627 3.301368 8 H 2.186321 1.070000 2.188864 2.771048 1.864583 9 H 2.847882 1.933032 2.843332 2.190133 1.070000 10 H 3.126630 3.380451 3.978629 2.706669 2.166901 11 H 2.904423 3.228697 4.363233 3.450269 2.178902 12 H 1.070000 2.163814 2.680036 3.933392 3.367174 13 H 3.392056 2.180108 1.070000 3.037362 3.357770 14 H 2.681757 2.164471 1.070000 2.969748 3.300194 15 H 3.915027 3.315391 3.021878 1.070000 2.170899 16 H 4.409477 3.287252 2.970691 1.070000 2.182571 6 7 8 9 10 6 C 0.000000 7 H 2.966554 0.000000 8 H 2.769999 2.551826 0.000000 9 H 2.187583 3.238077 1.238206 0.000000 10 H 1.070000 3.700159 3.691977 3.107062 0.000000 11 H 1.070000 2.975568 3.126646 2.526389 1.815436 12 H 3.069635 1.815560 3.109357 3.745211 3.366331 13 H 4.440554 4.184728 2.577898 3.291641 4.938487 14 H 3.867410 3.687713 3.108009 3.705835 4.066269 15 H 2.706314 4.842110 3.659004 3.112654 2.456571 16 H 3.433432 5.216965 3.180964 2.546745 3.682125 11 12 13 14 15 11 H 0.000000 12 H 3.596348 0.000000 13 H 5.211106 3.634860 0.000000 14 H 4.764942 2.422325 1.813992 0.000000 15 H 3.724350 4.062382 3.686696 3.139371 0.000000 16 H 4.250057 4.863022 3.159347 3.583015 1.817401 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 1.271206 1.238216 -0.213262 2 6 0 0.980736 -0.002827 0.463165 3 6 0 1.245047 -1.258491 -0.202986 4 6 0 -1.249332 -1.254806 -0.211201 5 6 0 -1.007773 0.008395 0.463697 6 6 0 -1.240193 1.263830 -0.221815 7 1 0 1.546328 2.097697 0.361630 8 1 0 0.573076 0.006103 1.452424 9 1 0 -0.664869 0.011762 1.477257 10 1 0 -1.699761 1.229154 -1.187473 11 1 0 -1.428884 2.143566 0.357287 12 1 0 1.666296 1.190609 -1.206508 13 1 0 1.614523 -2.086474 0.365196 14 1 0 1.539632 -1.228276 -1.231192 15 1 0 -1.599723 -1.225140 -1.221768 16 1 0 -1.544769 -2.104899 0.367556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3024282 3.6632769 2.3052102 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 225.4790261011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.401870440 A.U. after 17 cycles Convg = 0.4220D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.18511 -11.18278 -11.17495 -11.17409 -11.17101 Alpha occ. eigenvalues -- -11.17007 -1.10121 -1.01107 -0.91698 -0.87735 Alpha occ. eigenvalues -- -0.83683 -0.71682 -0.66288 -0.61519 -0.59656 Alpha occ. eigenvalues -- -0.56541 -0.55444 -0.53538 -0.50668 -0.48125 Alpha occ. eigenvalues -- -0.45869 -0.25349 -0.24741 Alpha virt. eigenvalues -- 0.08978 0.10239 0.24694 0.29206 0.30523 Alpha virt. eigenvalues -- 0.32369 0.34587 0.34831 0.35938 0.36797 Alpha virt. eigenvalues -- 0.37180 0.40284 0.48264 0.49346 0.52181 Alpha virt. eigenvalues -- 0.56974 0.59859 0.82744 0.87344 0.96181 Alpha virt. eigenvalues -- 0.97351 0.97806 1.00738 1.02358 1.02537 Alpha virt. eigenvalues -- 1.04471 1.05358 1.10314 1.13391 1.20533 Alpha virt. eigenvalues -- 1.22977 1.24953 1.25199 1.30756 1.33023 Alpha virt. eigenvalues -- 1.36589 1.36704 1.37421 1.38092 1.38575 Alpha virt. eigenvalues -- 1.45403 1.46736 1.59875 1.62384 1.73159 Alpha virt. eigenvalues -- 1.75503 1.77958 2.03965 2.09010 2.31909 Alpha virt. eigenvalues -- 2.94375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269824 0.478621 -0.082823 -0.003338 -0.056424 0.014917 2 C 0.478621 5.830923 0.451810 -0.050478 -0.488747 -0.053380 3 C -0.082823 0.451810 5.265808 0.049973 -0.053616 -0.003455 4 C -0.003338 -0.050478 0.049973 5.260088 0.450031 -0.077942 5 C -0.056424 -0.488747 -0.053616 0.450031 5.856392 0.475045 6 C 0.014917 -0.053380 -0.003455 -0.077942 0.475045 5.264086 7 H 0.388240 -0.048812 0.002347 -0.000029 0.000797 0.000320 8 H -0.039368 0.418975 -0.039258 0.000752 -0.045754 0.001700 9 H 0.002620 -0.055131 0.001822 -0.038234 0.425276 -0.038304 10 H 0.000421 0.001124 0.000087 -0.000015 -0.050327 0.395239 11 H -0.000534 0.000753 -0.000024 0.002221 -0.048897 0.388672 12 H 0.395264 -0.051457 0.000037 0.000130 0.001199 -0.000111 13 H 0.002087 -0.047959 0.388581 -0.000329 0.000471 -0.000019 14 H 0.000172 -0.052415 0.394080 -0.001541 0.001274 0.000220 15 H 0.000153 0.001116 -0.000866 0.394418 -0.050964 0.000276 16 H -0.000020 0.000390 -0.001270 0.388836 -0.047759 0.001994 7 8 9 10 11 12 1 C 0.388240 -0.039368 0.002620 0.000421 -0.000534 0.395264 2 C -0.048812 0.418975 -0.055131 0.001124 0.000753 -0.051457 3 C 0.002347 -0.039258 0.001822 0.000087 -0.000024 0.000037 4 C -0.000029 0.000752 -0.038234 -0.000015 0.002221 0.000130 5 C 0.000797 -0.045754 0.425276 -0.050327 -0.048897 0.001199 6 C 0.000320 0.001700 -0.038304 0.395239 0.388672 -0.000111 7 H 0.468694 -0.000800 0.000086 -0.000016 -0.000029 -0.024703 8 H -0.000800 0.486421 -0.026209 -0.000075 0.000154 0.001805 9 H 0.000086 -0.026209 0.478341 0.001711 -0.000650 -0.000089 10 H -0.000016 -0.000075 0.001711 0.465063 -0.024727 -0.000100 11 H -0.000029 0.000154 -0.000650 -0.024727 0.470523 -0.000005 12 H -0.024703 0.001805 -0.000089 -0.000100 -0.000005 0.466536 13 H -0.000060 -0.001024 0.000059 0.000001 0.000000 0.000028 14 H 0.000037 0.001868 -0.000086 -0.000016 0.000001 0.001659 15 H 0.000001 -0.000067 0.001729 0.001492 0.000030 -0.000016 16 H 0.000000 0.000110 -0.000770 0.000027 -0.000052 0.000001 13 14 15 16 1 C 0.002087 0.000172 0.000153 -0.000020 2 C -0.047959 -0.052415 0.001116 0.000390 3 C 0.388581 0.394080 -0.000866 -0.001270 4 C -0.000329 -0.001541 0.394418 0.388836 5 C 0.000471 0.001274 -0.050964 -0.047759 6 C -0.000019 0.000220 0.000276 0.001994 7 H -0.000060 0.000037 0.000001 0.000000 8 H -0.001024 0.001868 -0.000067 0.000110 9 H 0.000059 -0.000086 0.001729 -0.000770 10 H 0.000001 -0.000016 0.001492 0.000027 11 H 0.000000 0.000001 0.000030 -0.000052 12 H 0.000028 0.001659 -0.000016 0.000001 13 H 0.466926 -0.024688 -0.000014 -0.000048 14 H -0.024688 0.466698 -0.000104 0.000001 15 H -0.000014 -0.000104 0.464949 -0.024246 16 H -0.000048 0.000001 -0.024246 0.468604 Mulliken atomic charges: 1 1 C -0.369812 2 C -0.335331 3 C -0.373233 4 C -0.374542 5 C -0.367994 6 C -0.369256 7 H 0.213929 8 H 0.240768 9 H 0.247829 10 H 0.210111 11 H 0.212564 12 H 0.209823 13 H 0.215988 14 H 0.212840 15 H 0.212115 16 H 0.214202 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053940 2 C -0.094563 3 C 0.055596 4 C 0.051774 5 C -0.120166 6 C 0.053419 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 608.3922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0992 Y= -0.0118 Z= 0.4504 Tot= 0.4614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5687 YY= -37.8056 ZZ= -36.4254 XY= -0.0014 XZ= 0.1595 YZ= 0.0978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6355 YY= 1.1276 ZZ= 2.5078 XY= -0.0014 XZ= 0.1595 YZ= 0.0978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8111 YYY= 0.8232 ZZZ= -0.0188 XYY= 0.4145 XXY= -0.7649 XXZ= -6.6432 XZZ= -0.1618 YZZ= -0.2867 YYZ= 3.5232 XYZ= 0.0759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.4994 YYYY= -331.9503 ZZZZ= -92.6840 XXXY= 0.0754 XXXZ= 1.9283 YYYX= -0.1054 YYYZ= 0.6274 ZZZX= -0.2406 ZZZY= 0.5813 XXYY= -106.5970 XXZZ= -78.5011 YYZZ= -72.4010 XXYZ= -1.3587 YYXZ= 0.4862 ZZXY= 0.0477 N-N= 2.254790261011D+02 E-N=-9.886627231687D+02 KE= 2.308922642849D+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 -0.065018760 -0.036436361 0.028309536 2 6 -0.001231721 0.171297292 0.076228529 3 6 0.011282453 0.006438868 -0.066952969 4 6 -0.001903318 0.030792680 -0.067954384 5 6 0.121947007 -0.144879327 -0.008716388 6 6 -0.072620305 -0.037227473 0.027123852 7 1 0.007417456 -0.011610487 -0.010100899 8 1 -0.022618339 0.065518383 0.020270800 9 1 0.025865039 -0.057190348 -0.012947868 10 1 0.001877623 0.007439690 0.005481621 11 1 -0.002720357 0.013432552 -0.000987315 12 1 0.003669693 -0.003231426 0.001617109 13 1 -0.001234695 -0.018553680 -0.000209035 14 1 0.002688996 0.000430034 -0.000073995 15 1 0.001633592 0.004437676 0.002493758 16 1 -0.009034364 0.009341929 0.006417648 ------------------------------------------------------------------- Cartesian Forces: Max 0.171297292 RMS 0.046898716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101320703 RMS 0.038795779 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 --- 0.00643 0.01417 0.01502 0.01750 0.03046 Eigenvalues --- 0.03189 0.03417 0.03581 0.04666 0.04681 Eigenvalues --- 0.04706 0.04747 0.04808 0.05910 0.07333 Eigenvalues --- 0.07521 0.07831 0.08014 0.08346 0.08824 Eigenvalues --- 0.09111 0.10164 0.10431 0.12642 0.15999 Eigenvalues --- 0.16000 0.16753 0.21952 0.35126 0.36605 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37930 0.386651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D29 D15 D11 D30 1 0.21985 0.21782 0.21631 0.21570 0.21363 D26 D12 D27 D8 D28 1 0.21239 0.21216 0.20820 0.19653 0.19622 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05642 -0.05642 0.00841 0.04747 2 R2 -0.58504 0.58504 0.02110 0.01417 3 R3 0.00000 0.00000 0.02339 0.01502 4 R4 0.00000 0.00000 0.00546 0.01750 5 R5 -0.05709 0.05709 -0.05512 0.03046 6 R6 0.00000 0.00000 0.04650 0.03189 7 R7 0.58504 -0.58504 -0.00994 0.03417 8 R8 0.00000 0.00000 0.06770 0.03581 9 R9 0.00000 0.00000 0.00411 0.04666 10 R10 -0.05556 0.05556 -0.01225 0.04681 11 R11 0.00000 0.00000 -0.00058 0.04706 12 R12 0.00000 0.00000 0.00009 0.00643 13 R13 0.05627 -0.05627 0.00594 0.04808 14 R14 0.00000 0.00000 -0.00481 0.05910 15 R15 0.00000 0.00000 -0.00523 0.07333 16 R16 0.00000 0.00000 0.00944 0.07521 17 A1 0.11297 -0.11297 -0.00123 0.07831 18 A2 -0.02116 0.02116 0.00955 0.08014 19 A3 -0.02271 0.02271 -0.01325 0.08346 20 A4 0.03386 -0.03386 0.00060 0.08824 21 A5 0.00181 -0.00181 -0.00427 0.09111 22 A6 -0.02843 0.02843 -0.02582 0.10164 23 A7 -0.00027 0.00027 -0.07689 0.10431 24 A8 0.00013 -0.00013 -0.00766 0.12642 25 A9 0.00014 -0.00014 -0.00014 0.15999 26 A10 -0.11317 0.11317 0.00011 0.16000 27 A11 0.02982 -0.02982 0.00030 0.16753 28 A12 0.01650 -0.01650 0.07847 0.21952 29 A13 -0.03331 0.03331 -0.01237 0.35126 30 A14 -0.00279 0.00279 -0.00075 0.36605 31 A15 0.02805 -0.02805 0.00091 0.37230 32 A16 -0.11145 0.11145 0.00093 0.37230 33 A17 -0.00271 0.00271 0.00102 0.37230 34 A18 -0.03473 0.03473 -0.01510 0.37230 35 A19 0.02154 -0.02154 -0.01267 0.37230 36 A20 0.02355 -0.02355 0.00098 0.37230 37 A21 0.02877 -0.02877 0.00117 0.37230 38 A22 0.00027 -0.00027 0.00099 0.37230 39 A23 -0.00011 0.00011 0.00118 0.37230 40 A24 -0.00016 0.00016 0.00108 0.37230 41 A25 0.11200 -0.11200 -0.01868 0.37930 42 A26 0.00500 -0.00500 -0.08870 0.38665 43 A27 0.03210 -0.03210 0.000001000.00000 44 A28 -0.02923 0.02923 0.000001000.00000 45 A29 -0.01690 0.01690 0.000001000.00000 46 A30 -0.02970 0.02970 0.000001000.00000 47 D1 0.06145 -0.06145 0.000001000.00000 48 D2 0.06148 -0.06148 0.000001000.00000 49 D3 0.16303 -0.16303 0.000001000.00000 50 D4 0.16306 -0.16306 0.000001000.00000 51 D5 0.00254 -0.00254 0.000001000.00000 52 D6 0.00257 -0.00257 0.000001000.00000 53 D7 0.00232 -0.00232 0.000001000.00000 54 D8 -0.01574 0.01574 0.000001000.00000 55 D9 -0.00478 0.00478 0.000001000.00000 56 D10 0.00558 -0.00558 0.000001000.00000 57 D11 -0.01248 0.01248 0.000001000.00000 58 D12 -0.00153 0.00153 0.000001000.00000 59 D13 0.01666 -0.01666 0.000001000.00000 60 D14 -0.00140 0.00140 0.000001000.00000 61 D15 0.00956 -0.00956 0.000001000.00000 62 D16 0.06095 -0.06095 0.000001000.00000 63 D17 0.15983 -0.15983 0.000001000.00000 64 D18 -0.00027 0.00027 0.000001000.00000 65 D19 0.06092 -0.06092 0.000001000.00000 66 D20 0.15981 -0.15981 0.000001000.00000 67 D21 -0.00030 0.00030 0.000001000.00000 68 D22 0.00230 -0.00230 0.000001000.00000 69 D23 -0.00908 0.00908 0.000001000.00000 70 D24 0.00221 -0.00221 0.000001000.00000 71 D25 -0.00182 0.00182 0.000001000.00000 72 D26 -0.01320 0.01320 0.000001000.00000 73 D27 -0.00192 0.00192 0.000001000.00000 74 D28 0.01025 -0.01025 0.000001000.00000 75 D29 -0.00113 0.00113 0.000001000.00000 76 D30 0.01015 -0.01015 0.000001000.00000 77 D31 -0.06243 0.06243 0.000001000.00000 78 D32 -0.06279 0.06279 0.000001000.00000 79 D33 -0.00285 0.00285 0.000001000.00000 80 D34 -0.00321 0.00321 0.000001000.00000 81 D35 -0.16247 0.16247 0.000001000.00000 82 D36 -0.16283 0.16283 0.000001000.00000 83 D37 -0.06139 0.06139 0.000001000.00000 84 D38 -0.00082 0.00082 0.000001000.00000 85 D39 -0.16030 0.16030 0.000001000.00000 86 D40 -0.06103 0.06103 0.000001000.00000 87 D41 -0.00046 0.00046 0.000001000.00000 88 D42 -0.15994 0.15994 0.000001000.00000 RFO step: Lambda0=4.891964686D-02 Lambda=-1.32298414D-01. 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)= 0.03528810 RMS(Int)= 0.00179973 Iteration 2 RMS(Cart)= 0.00261296 RMS(Int)= 0.00021286 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00021286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72679 -0.09634 0.00000 0.01389 0.01390 2.74068 R2 4.74613 0.10132 0.00000 -0.18301 -0.18305 4.56308 R3 2.02201 0.00237 0.00000 0.00014 0.00014 2.02214 R4 2.02201 0.00183 0.00000 0.00011 0.00011 2.02211 R5 2.73215 -0.08297 0.00000 -0.02424 -0.02425 2.70790 R6 2.02201 -0.03019 0.00000 -0.00176 -0.00176 2.02025 R7 4.71372 0.09068 0.00000 0.21657 0.21661 4.93033 R8 2.02201 0.00235 0.00000 0.00014 0.00014 2.02214 R9 2.02201 0.00196 0.00000 0.00011 0.00011 2.02212 R10 2.74467 -0.08756 0.00000 -0.02403 -0.02404 2.72063 R11 2.02201 0.00187 0.00000 0.00011 0.00011 2.02212 R12 2.02201 0.00204 0.00000 0.00012 0.00012 2.02213 R13 2.73851 -0.09823 0.00000 0.01368 0.01368 2.75220 R14 2.02201 -0.02533 0.00000 -0.00148 -0.00148 2.02053 R15 2.02201 0.00198 0.00000 0.00012 0.00012 2.02212 R16 2.02201 0.00217 0.00000 0.00013 0.00013 2.02213 A1 1.37869 0.05038 0.00000 0.04527 0.04518 1.42388 A2 2.08374 -0.00446 0.00000 -0.00778 -0.00866 2.07509 A3 2.06146 -0.01060 0.00000 -0.00872 -0.00905 2.05242 A4 1.82425 0.01180 0.00000 0.01298 0.01322 1.83747 A5 1.94606 -0.05414 0.00000 -0.00566 -0.00560 1.94045 A6 2.02588 0.01116 0.00000 -0.00900 -0.00930 2.01658 A7 2.08768 0.07770 0.00000 0.00566 0.00566 2.09334 A8 2.09777 -0.03900 0.00000 -0.00285 -0.00285 2.09493 A9 2.09773 -0.03867 0.00000 -0.00281 -0.00281 2.09492 A10 1.38719 0.05351 0.00000 -0.03190 -0.03196 1.35522 A11 2.08348 -0.00879 0.00000 0.00932 0.00879 2.09227 A12 2.05846 -0.00935 0.00000 0.00484 0.00437 2.06283 A13 1.92644 0.00923 0.00000 -0.01042 -0.01030 1.91614 A14 1.84638 -0.05196 0.00000 -0.00688 -0.00678 1.83960 A15 2.02312 0.01250 0.00000 0.01042 0.01012 2.03323 A16 1.40346 0.05474 0.00000 -0.03117 -0.03122 1.37224 A17 1.90775 -0.05508 0.00000 -0.00724 -0.00714 1.90062 A18 1.84747 0.01128 0.00000 -0.01062 -0.01053 1.83694 A19 2.05919 -0.01008 0.00000 0.00634 0.00589 2.06508 A20 2.07780 -0.00685 0.00000 0.00746 0.00693 2.08473 A21 2.02914 0.01152 0.00000 0.01060 0.01031 2.03944 A22 2.10247 0.06926 0.00000 0.00495 0.00497 2.10743 A23 2.09001 -0.03470 0.00000 -0.00247 -0.00248 2.08753 A24 2.09066 -0.03431 0.00000 -0.00245 -0.00246 2.08820 A25 1.39914 0.05223 0.00000 0.04515 0.04509 1.44422 A26 2.01775 -0.05725 0.00000 -0.00498 -0.00492 2.01283 A27 1.75471 0.01305 0.00000 0.01257 0.01279 1.76750 A28 2.05751 -0.01155 0.00000 -0.01121 -0.01154 2.04597 A29 2.07663 -0.00303 0.00000 -0.00609 -0.00696 2.06968 A30 2.02566 0.01078 0.00000 -0.00942 -0.00973 2.01593 D1 1.91061 -0.07187 0.00000 0.01018 0.01015 1.92077 D2 -1.23211 -0.04449 0.00000 0.01434 0.01433 -1.21779 D3 -2.61710 -0.03084 0.00000 0.05013 0.04996 -2.56714 D4 0.52336 -0.00345 0.00000 0.05430 0.05413 0.57749 D5 0.01471 -0.03584 0.00000 -0.00618 -0.00609 0.00862 D6 -3.12802 -0.00846 0.00000 -0.00202 -0.00192 -3.12994 D7 0.00146 0.00119 0.00000 0.00086 0.00087 0.00232 D8 -2.02863 -0.00695 0.00000 -0.00676 -0.00660 -2.03523 D9 2.05923 0.00303 0.00000 -0.00124 -0.00086 2.05836 D10 -2.05417 -0.00278 0.00000 0.00139 0.00103 -2.05315 D11 2.19892 -0.01092 0.00000 -0.00622 -0.00644 2.19248 D12 0.00360 -0.00095 0.00000 -0.00070 -0.00070 0.00289 D13 2.02711 0.00839 0.00000 0.00716 0.00701 2.03412 D14 -0.00298 0.00025 0.00000 -0.00046 -0.00046 -0.00344 D15 -2.19831 0.01022 0.00000 0.00506 0.00528 -2.19303 D16 -1.91535 0.07031 0.00000 0.03160 0.03152 -1.88382 D17 2.49039 0.03112 0.00000 0.06067 0.06078 2.55117 D18 -0.12808 0.03893 0.00000 0.00742 0.00733 -0.12075 D19 1.22738 0.04293 0.00000 0.02743 0.02735 1.25473 D20 -0.65007 0.00374 0.00000 0.05651 0.05661 -0.59346 D21 3.01465 0.01155 0.00000 0.00325 0.00316 3.01780 D22 -0.00165 -0.00145 0.00000 0.00071 0.00071 -0.00094 D23 2.03036 0.00549 0.00000 -0.00204 -0.00202 2.02835 D24 -2.05489 -0.00655 0.00000 -0.00027 -0.00038 -2.05527 D25 2.05078 0.00626 0.00000 0.00055 0.00065 2.05144 D26 -2.20039 0.01320 0.00000 -0.00221 -0.00207 -2.20246 D27 -0.00245 0.00116 0.00000 -0.00043 -0.00044 -0.00289 D28 -2.03111 -0.00718 0.00000 0.00235 0.00231 -2.02880 D29 0.00090 -0.00024 0.00000 -0.00041 -0.00041 0.00049 D30 2.19884 -0.01228 0.00000 0.00137 0.00123 2.20007 D31 1.86648 -0.07099 0.00000 -0.03214 -0.03208 1.83440 D32 -1.28550 -0.04320 0.00000 -0.02799 -0.02792 -1.31342 D33 0.00152 -0.03636 0.00000 -0.00813 -0.00804 -0.00652 D34 3.13273 -0.00857 0.00000 -0.00398 -0.00388 3.12885 D35 -2.62095 -0.02869 0.00000 -0.06120 -0.06129 -2.68225 D36 0.51025 -0.00090 0.00000 -0.05705 -0.05713 0.45312 D37 -1.86419 0.07208 0.00000 -0.01016 -0.01012 -1.87431 D38 0.12310 0.03297 0.00000 0.00636 0.00626 0.12937 D39 2.73179 0.02869 0.00000 -0.04953 -0.04936 2.68242 D40 1.28779 0.04428 0.00000 -0.01431 -0.01428 1.27351 D41 -3.00810 0.00517 0.00000 0.00221 0.00210 -3.00600 D42 -0.39942 0.00089 0.00000 -0.05368 -0.05352 -0.45294 Item Value Threshold Converged? Maximum Force 0.101321 0.000450 NO RMS Force 0.038796 0.000300 NO Maximum Displacement 0.102809 0.001800 NO RMS Displacement 0.036909 0.001200 NO Predicted change in Energy=-9.821929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947975 1.359106 -1.913155 2 6 0 -0.152182 0.556384 -1.414474 3 6 0 -0.360252 0.426499 -0.002664 4 6 0 0.538079 -1.934816 -0.653953 5 6 0 0.542430 -1.267523 -1.929659 6 6 0 1.790599 -0.817935 -2.530532 7 1 0 0.826322 1.886559 -2.836221 8 1 0 -0.805645 0.059761 -2.099501 9 1 0 -0.380741 -1.105382 -2.444144 10 1 0 2.699631 -1.110697 -2.047848 11 1 0 1.842784 -0.727686 -3.595508 12 1 0 1.584222 1.829976 -1.193092 13 1 0 -1.354392 0.341854 0.384087 14 1 0 0.375038 0.838367 0.656686 15 1 0 1.474760 -2.096898 -0.162648 16 1 0 -0.255342 -2.612806 -0.417633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450307 0.000000 3 C 2.496235 1.432959 0.000000 4 C 3.550144 2.694610 2.609019 0.000000 5 C 2.657803 2.018548 2.719900 1.439696 0.000000 6 C 2.414680 2.628447 3.544699 2.517494 1.456401 7 H 1.070073 2.179036 3.401290 4.410020 3.294036 8 H 2.190480 1.069070 2.174763 2.805982 1.899430 9 H 2.849760 1.968229 2.882343 2.176459 1.069219 10 H 3.030902 3.363503 3.988562 2.700819 2.166120 11 H 2.825898 3.222675 4.369673 3.436883 2.181145 12 H 1.070056 2.164751 2.677284 3.944457 3.349979 13 H 3.407787 2.173972 1.070072 3.137228 3.397271 14 H 2.683936 2.155732 1.070060 3.071628 3.339457 15 H 3.909698 3.354685 3.124162 1.070058 2.163199 16 H 4.411422 3.323868 3.069296 1.070063 2.175420 6 7 8 9 10 6 C 0.000000 7 H 2.887484 0.000000 8 H 2.774279 2.557980 0.000000 9 H 2.191988 3.249990 1.287199 0.000000 10 H 1.070061 3.621375 3.695889 3.105764 0.000000 11 H 1.070067 2.905854 3.142020 2.532264 1.810010 12 H 2.973680 1.810383 3.109132 3.747337 3.259186 13 H 4.441969 4.184735 2.559083 3.322857 4.945635 14 H 3.860766 3.674611 3.097871 3.736911 4.064122 15 H 2.709682 4.841115 3.688200 3.103419 2.454971 16 H 3.445545 5.221479 3.205328 2.528794 3.694022 11 12 13 14 15 11 H 0.000000 12 H 3.518536 0.000000 13 H 5.215652 3.652048 0.000000 14 H 4.763188 2.422209 1.819824 0.000000 15 H 3.714124 4.061297 3.774987 3.239826 0.000000 16 H 4.249082 4.870692 3.252796 3.669078 1.823302 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 1.224912 1.244112 -0.205591 2 6 0 0.995627 -0.022674 0.462295 3 6 0 1.300354 -1.250979 -0.209850 4 6 0 -1.308639 -1.242751 -0.217921 5 6 0 -1.022858 -0.006763 0.462806 6 6 0 -1.189592 1.271925 -0.214143 7 1 0 1.514617 2.092029 0.379357 8 1 0 0.597023 -0.040144 1.454121 9 1 0 -0.689884 -0.027922 1.478636 10 1 0 -1.644115 1.257440 -1.182766 11 1 0 -1.390816 2.141379 0.376281 12 1 0 1.614751 1.215846 -1.201707 13 1 0 1.658217 -2.090134 0.349442 14 1 0 1.587870 -1.205918 -1.239575 15 1 0 -1.651931 -1.197057 -1.230387 16 1 0 -1.594554 -2.102741 0.351029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3087873 3.6240165 2.2914601 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 225.1081764007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.421458909 A.U. after 16 cycles Convg = 0.3472D-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 -0.028593864 -0.051414922 0.011335532 2 6 -0.020983112 0.139887766 0.103354313 3 6 0.004192318 0.034241944 -0.082994605 4 6 0.008113659 0.017401665 -0.096282988 5 6 0.092534083 -0.149064287 0.025310761 6 6 -0.056744916 0.002438568 0.023921444 7 1 0.004032103 -0.008758620 -0.008207352 8 1 -0.020464181 0.058840565 0.016282498 9 1 0.022689215 -0.050013877 -0.012644936 10 1 0.001763606 0.006637771 0.005012934 11 1 -0.003087995 0.008261838 -0.001678902 12 1 0.002927212 -0.002776299 0.001734086 13 1 -0.000166739 -0.021958757 0.001069926 14 1 0.002446692 0.000070712 0.000977367 15 1 0.001284186 0.004404506 0.003607836 16 1 -0.009942265 0.011801425 0.009202085 ------------------------------------------------------------------- Cartesian Forces: Max 0.149064287 RMS 0.044656387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108539116 RMS 0.035232886 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 --- -0.13803 0.00634 0.01443 0.01507 0.01754 Eigenvalues --- 0.03124 0.03255 0.03410 0.03527 0.04539 Eigenvalues --- 0.04634 0.04920 0.04973 0.05713 0.07327 Eigenvalues --- 0.07618 0.07805 0.08058 0.08302 0.08639 Eigenvalues --- 0.09000 0.10197 0.10478 0.12589 0.15980 Eigenvalues --- 0.16000 0.16780 0.21638 0.31174 0.35179 Eigenvalues --- 0.36739 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.386021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 D20 D17 D42 1 0.58259 -0.58100 -0.16821 -0.16817 0.16641 D39 D35 D36 D3 D4 1 0.16623 0.16167 0.16149 -0.16095 -0.16091 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05672 -0.05672 -0.03388 -0.13803 2 R2 -0.58259 0.58259 0.00049 0.00634 3 R3 -0.00001 0.00001 -0.00509 0.01443 4 R4 -0.00001 0.00001 0.02348 0.01507 5 R5 -0.05630 0.05630 0.00521 0.01754 6 R6 0.00008 -0.00008 -0.00711 0.03124 7 R7 0.58100 -0.58100 0.04944 0.03255 8 R8 -0.00001 0.00001 -0.01573 0.03410 9 R9 -0.00001 0.00001 0.06789 0.03527 10 R10 -0.05562 0.05562 -0.00811 0.04539 11 R11 -0.00001 0.00001 0.01679 0.04634 12 R12 -0.00001 0.00001 0.00551 0.04920 13 R13 0.05579 -0.05579 -0.00501 0.04973 14 R14 0.00007 -0.00007 0.00747 0.05713 15 R15 -0.00001 0.00001 0.00459 0.07327 16 R16 -0.00001 0.00001 0.00727 0.07618 17 A1 0.11236 -0.11236 -0.01042 0.07805 18 A2 -0.02569 0.02569 -0.01056 0.08058 19 A3 -0.02485 0.02485 -0.00911 0.08302 20 A4 0.03545 -0.03545 -0.00787 0.08639 21 A5 0.00133 -0.00133 -0.00519 0.09000 22 A6 -0.02986 0.02986 -0.03010 0.10197 23 A7 -0.00058 0.00058 -0.06655 0.10478 24 A8 0.00030 -0.00030 -0.00735 0.12589 25 A9 0.00028 -0.00028 0.00212 0.15980 26 A10 -0.11260 0.11260 -0.00017 0.16000 27 A11 0.02592 -0.02592 0.00170 0.16780 28 A12 0.01403 -0.01403 0.06461 0.21638 29 A13 -0.03855 0.03855 0.02948 0.31174 30 A14 0.00352 -0.00352 -0.01191 0.35179 31 A15 0.02632 -0.02632 -0.00051 0.36739 32 A16 -0.11197 0.11197 0.00000 0.37230 33 A17 -0.00063 0.00063 0.00002 0.37230 34 A18 -0.03459 0.03459 0.00001 0.37230 35 A19 0.01887 -0.01887 0.00000 0.37230 36 A20 0.02009 -0.02009 0.00000 0.37230 37 A21 0.02674 -0.02674 0.00000 0.37230 38 A22 -0.00083 0.00083 -0.00001 0.37230 39 A23 0.00045 -0.00045 0.00000 0.37230 40 A24 0.00038 -0.00038 0.00345 0.37230 41 A25 0.11022 -0.11022 -0.01868 0.37238 42 A26 -0.00057 0.00057 -0.08485 0.38602 43 A27 0.03842 -0.03842 0.000001000.00000 44 A28 -0.03083 0.03083 0.000001000.00000 45 A29 -0.02100 0.02100 0.000001000.00000 46 A30 -0.03121 0.03121 0.000001000.00000 47 D1 0.05997 -0.05997 0.000001000.00000 48 D2 0.05994 -0.05994 0.000001000.00000 49 D3 0.16095 -0.16095 0.000001000.00000 50 D4 0.16091 -0.16091 0.000001000.00000 51 D5 0.00277 -0.00277 0.000001000.00000 52 D6 0.00274 -0.00274 0.000001000.00000 53 D7 0.00219 -0.00219 0.000001000.00000 54 D8 -0.01486 0.01486 0.000001000.00000 55 D9 -0.00329 0.00329 0.000001000.00000 56 D10 0.00372 -0.00372 0.000001000.00000 57 D11 -0.01333 0.01333 0.000001000.00000 58 D12 -0.00176 0.00176 0.000001000.00000 59 D13 0.01591 -0.01591 0.000001000.00000 60 D14 -0.00114 0.00114 0.000001000.00000 61 D15 0.01043 -0.01043 0.000001000.00000 62 D16 0.06174 -0.06174 0.000001000.00000 63 D17 0.16817 -0.16817 0.000001000.00000 64 D18 0.00740 -0.00740 0.000001000.00000 65 D19 0.06177 -0.06177 0.000001000.00000 66 D20 0.16821 -0.16821 0.000001000.00000 67 D21 0.00744 -0.00744 0.000001000.00000 68 D22 0.00233 -0.00233 0.000001000.00000 69 D23 -0.00928 0.00928 0.000001000.00000 70 D24 0.00117 -0.00117 0.000001000.00000 71 D25 -0.00062 0.00062 0.000001000.00000 72 D26 -0.01223 0.01223 0.000001000.00000 73 D27 -0.00178 0.00178 0.000001000.00000 74 D28 0.01052 -0.01052 0.000001000.00000 75 D29 -0.00109 0.00109 0.000001000.00000 76 D30 0.00936 -0.00936 0.000001000.00000 77 D31 -0.05998 0.05998 0.000001000.00000 78 D32 -0.05979 0.05979 0.000001000.00000 79 D33 -0.00176 0.00176 0.000001000.00000 80 D34 -0.00158 0.00158 0.000001000.00000 81 D35 -0.16167 0.16167 0.000001000.00000 82 D36 -0.16149 0.16149 0.000001000.00000 83 D37 -0.06295 0.06295 0.000001000.00000 84 D38 -0.01061 0.01061 0.000001000.00000 85 D39 -0.16623 0.16623 0.000001000.00000 86 D40 -0.06314 0.06314 0.000001000.00000 87 D41 -0.01080 0.01080 0.000001000.00000 88 D42 -0.16641 0.16641 0.000001000.00000 RFO step: Lambda0=7.868720226D-03 Lambda=-1.14187203D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.07107758 RMS(Int)= 0.00296654 Iteration 2 RMS(Cart)= 0.00367314 RMS(Int)= 0.00056248 Iteration 3 RMS(Cart)= 0.00001022 RMS(Int)= 0.00056242 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74068 -0.06200 0.00000 -0.04544 -0.04539 2.69529 R2 4.56308 0.06445 0.00000 0.21025 0.21029 4.77337 R3 2.02214 0.00230 0.00000 0.00120 0.00120 2.02334 R4 2.02211 0.00169 0.00000 0.00089 0.00089 2.02301 R5 2.70790 -0.10393 0.00000 -0.03955 -0.03952 2.66838 R6 2.02025 -0.02526 0.00000 -0.01392 -0.01392 2.00633 R7 4.93033 0.10000 0.00000 0.06962 0.06958 4.99991 R8 2.02214 0.00228 0.00000 0.00119 0.00119 2.02333 R9 2.02212 0.00231 0.00000 0.00112 0.00112 2.02324 R10 2.72063 -0.10854 0.00000 -0.04277 -0.04278 2.67785 R11 2.02212 0.00211 0.00000 0.00104 0.00104 2.02316 R12 2.02213 0.00193 0.00000 0.00101 0.00101 2.02314 R13 2.75220 -0.06415 0.00000 -0.04689 -0.04694 2.70526 R14 2.02053 -0.02109 0.00000 -0.01165 -0.01165 2.00889 R15 2.02212 0.00194 0.00000 0.00101 0.00101 2.02313 R16 2.02213 0.00222 0.00000 0.00113 0.00113 2.02326 A1 1.42388 0.05231 0.00000 0.04415 0.04300 1.46688 A2 2.07509 -0.00663 0.00000 -0.00260 -0.00275 2.07234 A3 2.05242 -0.01106 0.00000 -0.00550 -0.00455 2.04786 A4 1.83747 0.00829 0.00000 0.00536 0.00574 1.84321 A5 1.94045 -0.04870 0.00000 -0.05320 -0.05311 1.88735 A6 2.01658 0.01118 0.00000 0.01076 0.01026 2.02684 A7 2.09334 0.06845 0.00000 0.04718 0.04712 2.14046 A8 2.09493 -0.03296 0.00000 -0.02294 -0.02318 2.07174 A9 2.09492 -0.03555 0.00000 -0.02434 -0.02458 2.07033 A10 1.35522 0.03987 0.00000 0.07003 0.06879 1.42401 A11 2.09227 -0.00511 0.00000 -0.00946 -0.01045 2.08183 A12 2.06283 -0.00646 0.00000 -0.00718 -0.00612 2.05672 A13 1.91614 0.00988 0.00000 0.01280 0.01358 1.92971 A14 1.83960 -0.04630 0.00000 -0.04941 -0.04941 1.79019 A15 2.03323 0.00996 0.00000 0.00232 0.00189 2.03512 A16 1.37224 0.04328 0.00000 0.07202 0.07080 1.44304 A17 1.90062 -0.04936 0.00000 -0.05290 -0.05292 1.84770 A18 1.83694 0.01026 0.00000 0.01487 0.01563 1.85257 A19 2.06508 -0.00729 0.00000 -0.00987 -0.00846 2.05662 A20 2.08473 -0.00395 0.00000 -0.00638 -0.00774 2.07699 A21 2.03944 0.00954 0.00000 0.00186 0.00142 2.04086 A22 2.10743 0.06079 0.00000 0.03945 0.03981 2.14725 A23 2.08753 -0.03192 0.00000 -0.02062 -0.02109 2.06645 A24 2.08820 -0.02874 0.00000 -0.01864 -0.01912 2.06909 A25 1.44422 0.05167 0.00000 0.04444 0.04319 1.48741 A26 2.01283 -0.05167 0.00000 -0.05745 -0.05729 1.95554 A27 1.76750 0.01124 0.00000 0.00859 0.00895 1.77646 A28 2.04597 -0.01128 0.00000 -0.00643 -0.00524 2.04072 A29 2.06968 -0.00512 0.00000 -0.00106 -0.00145 2.06823 A30 2.01593 0.01027 0.00000 0.01084 0.01035 2.02628 D1 1.92077 -0.06194 0.00000 -0.10023 -0.10056 1.82020 D2 -1.21779 -0.03688 0.00000 -0.06439 -0.06439 -1.28218 D3 -2.56714 -0.02445 0.00000 -0.07054 -0.07099 -2.63813 D4 0.57749 0.00061 0.00000 -0.03471 -0.03482 0.54267 D5 0.00862 -0.03292 0.00000 -0.06219 -0.06223 -0.05362 D6 -3.12994 -0.00785 0.00000 -0.02636 -0.02606 3.12718 D7 0.00232 0.00129 0.00000 0.00003 0.00008 0.00241 D8 -2.03523 -0.00529 0.00000 -0.00801 -0.00710 -2.04233 D9 2.05836 0.00380 0.00000 0.00565 0.00607 2.06443 D10 -2.05315 -0.00371 0.00000 -0.00733 -0.00766 -2.06081 D11 2.19248 -0.01029 0.00000 -0.01538 -0.01484 2.17764 D12 0.00289 -0.00120 0.00000 -0.00172 -0.00168 0.00121 D13 2.03412 0.00689 0.00000 0.00854 0.00769 2.04181 D14 -0.00344 0.00031 0.00000 0.00049 0.00051 -0.00293 D15 -2.19303 0.00940 0.00000 0.01415 0.01367 -2.17936 D16 -1.88382 0.06659 0.00000 0.08575 0.08624 -1.79759 D17 2.55117 0.03352 0.00000 0.03289 0.03348 2.58465 D18 -0.12075 0.03461 0.00000 0.06548 0.06551 -0.05524 D19 1.25473 0.04153 0.00000 0.04991 0.05009 1.30482 D20 -0.59346 0.00846 0.00000 -0.00295 -0.00266 -0.59612 D21 3.01780 0.00955 0.00000 0.02965 0.02937 3.04717 D22 -0.00094 -0.00109 0.00000 -0.00091 -0.00097 -0.00191 D23 2.02835 0.00615 0.00000 0.01191 0.01056 2.03891 D24 -2.05527 -0.00488 0.00000 -0.00759 -0.00868 -2.06395 D25 2.05144 0.00450 0.00000 0.00868 0.00965 2.06109 D26 -2.20246 0.01174 0.00000 0.02151 0.02118 -2.18128 D27 -0.00289 0.00072 0.00000 0.00200 0.00194 -0.00095 D28 -2.02880 -0.00733 0.00000 -0.01274 -0.01149 -2.04029 D29 0.00049 -0.00009 0.00000 0.00009 0.00004 0.00053 D30 2.20007 -0.01111 0.00000 -0.01942 -0.01920 2.18086 D31 1.83440 -0.06572 0.00000 -0.08412 -0.08463 1.74977 D32 -1.31342 -0.04038 0.00000 -0.04701 -0.04723 -1.36064 D33 -0.00652 -0.03180 0.00000 -0.06079 -0.06086 -0.06738 D34 3.12885 -0.00646 0.00000 -0.02369 -0.02345 3.10539 D35 -2.68225 -0.03035 0.00000 -0.02781 -0.02839 -2.71063 D36 0.45312 -0.00501 0.00000 0.00930 0.00902 0.46214 D37 -1.87431 0.06314 0.00000 0.10046 0.10072 -1.77359 D38 0.12937 0.02996 0.00000 0.05755 0.05761 0.18697 D39 2.68242 0.02264 0.00000 0.06701 0.06745 2.74988 D40 1.27351 0.03781 0.00000 0.06335 0.06327 1.33678 D41 -3.00600 0.00462 0.00000 0.02044 0.02016 -2.98584 D42 -0.45294 -0.00269 0.00000 0.02989 0.03000 -0.42294 Item Value Threshold Converged? Maximum Force 0.108539 0.000450 NO RMS Force 0.035233 0.000300 NO Maximum Displacement 0.347183 0.001800 NO RMS Displacement 0.072601 0.001200 NO Predicted change in Energy=-1.125632D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919852 1.405814 -1.900688 2 6 0 -0.185598 0.668977 -1.381707 3 6 0 -0.369060 0.443249 0.000051 4 6 0 0.543414 -1.949524 -0.665150 5 6 0 0.591568 -1.372024 -1.958297 6 6 0 1.798013 -0.873089 -2.545594 7 1 0 0.796848 1.938288 -2.821424 8 1 0 -0.879759 0.243483 -2.063108 9 1 0 -0.315366 -1.280633 -2.505294 10 1 0 2.714337 -1.107330 -2.043942 11 1 0 1.851993 -0.792885 -3.611886 12 1 0 1.598660 1.836747 -1.193900 13 1 0 -1.363056 0.371254 0.391442 14 1 0 0.385116 0.802307 0.669824 15 1 0 1.466508 -2.068254 -0.135995 16 1 0 -0.240187 -2.641618 -0.434591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426285 0.000000 3 C 2.490108 1.412044 0.000000 4 C 3.595352 2.810954 2.645839 0.000000 5 C 2.797762 2.258789 2.837807 1.417058 0.000000 6 C 2.525959 2.768991 3.592946 2.503757 1.431559 7 H 1.070707 2.156185 3.399295 4.452957 3.427141 8 H 2.148487 1.061703 2.134794 2.964623 2.187613 9 H 3.017998 2.253946 3.041613 2.138001 1.063056 10 H 3.091374 3.464599 4.011177 2.706153 2.140921 11 H 2.937918 3.355967 4.416695 3.425411 2.158340 12 H 1.070529 2.140685 2.690591 3.965977 3.448877 13 H 3.396447 2.149211 1.070700 3.183870 3.518643 14 H 2.694011 2.133606 1.070655 3.062645 3.417215 15 H 3.934733 3.431281 3.113754 1.070609 2.137999 16 H 4.458345 3.443842 3.118000 1.070599 2.150666 6 7 8 9 10 6 C 0.000000 7 H 2.997041 0.000000 8 H 2.941086 2.501683 0.000000 9 H 2.152693 3.420295 1.684339 0.000000 10 H 1.070595 3.681988 3.839607 3.069524 0.000000 11 H 1.070666 3.032733 3.306847 2.481912 1.816855 12 H 3.034804 1.817154 3.071901 3.886041 3.261120 13 H 4.490761 4.176517 2.504939 3.495350 4.974178 14 H 3.891291 3.694427 3.062860 3.861437 4.054197 15 H 2.710070 4.869533 3.816131 3.067409 2.474007 16 H 3.426118 5.267633 3.374156 2.479061 3.697737 11 12 13 14 15 11 H 0.000000 12 H 3.581313 0.000000 13 H 5.264826 3.665071 0.000000 14 H 4.798897 2.452799 1.821925 0.000000 15 H 3.722497 4.047920 3.773039 3.171573 0.000000 16 H 4.229685 4.900374 3.319723 3.670335 1.825024 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 1.271737 1.246082 -0.203130 2 6 0 1.116954 -0.010618 0.453403 3 6 0 1.326959 -1.243413 -0.202328 4 6 0 -1.318867 -1.246964 -0.209685 5 6 0 -1.141833 -0.007279 0.453559 6 6 0 -1.254192 1.255958 -0.210498 7 1 0 1.561461 2.097879 0.377315 8 1 0 0.797437 -0.021041 1.465831 9 1 0 -0.886784 -0.017875 1.485512 10 1 0 -1.653149 1.247623 -1.203945 11 1 0 -1.471156 2.124411 0.376904 12 1 0 1.607895 1.231643 -1.219409 13 1 0 1.702619 -2.076198 0.356015 14 1 0 1.562845 -1.220593 -1.246425 15 1 0 -1.608717 -1.225721 -1.240093 16 1 0 -1.616995 -2.102727 0.360378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3319873 3.3480056 2.1817870 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 222.1280949398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.499613105 A.U. after 14 cycles Convg = 0.8056D-08 -V/T = 2.0029 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 -0.030915411 -0.040198347 0.016439781 2 6 0.005236374 0.080801323 0.061363076 3 6 0.010129576 0.018854387 -0.059084466 4 6 0.006664195 0.018681056 -0.065891510 5 6 0.066603545 -0.074913945 0.020156526 6 6 -0.050056164 -0.008009126 0.023170150 7 1 0.006078952 -0.009758638 -0.008198618 8 1 -0.013983913 0.020273349 0.000555103 9 1 0.001939946 -0.015521424 -0.007697689 10 1 0.003042774 0.008207226 0.003108882 11 1 -0.001933293 0.010207813 -0.000746290 12 1 0.004488499 -0.001682816 -0.000137926 13 1 0.000088609 -0.020206848 0.000851360 14 1 0.001130452 -0.000256860 0.002648908 15 1 0.000134842 0.003045213 0.005084293 16 1 -0.008648983 0.010477637 0.008378420 ------------------------------------------------------------------- Cartesian Forces: Max 0.080801323 RMS 0.027930024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064811297 RMS 0.017339637 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 --- -0.15158 0.00583 0.01445 0.01599 0.01794 Eigenvalues --- 0.02816 0.03018 0.03842 0.04722 0.04945 Eigenvalues --- 0.05162 0.05252 0.05777 0.06676 0.07275 Eigenvalues --- 0.07710 0.07788 0.07901 0.08287 0.08405 Eigenvalues --- 0.08659 0.10340 0.12247 0.15951 0.15987 Eigenvalues --- 0.16630 0.17087 0.30948 0.33885 0.35392 Eigenvalues --- 0.36878 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37776 0.540241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 D39 D20 D42 1 0.58790 -0.58073 0.16441 -0.16372 0.16365 D17 D3 D4 D36 D35 1 -0.16294 -0.16185 -0.16108 0.16091 0.16015 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05750 -0.05750 -0.01391 -0.15158 2 R2 -0.58790 0.58790 -0.00027 0.00583 3 R3 -0.00003 0.00003 -0.00288 0.01445 4 R4 -0.00002 0.00002 -0.00124 0.01599 5 R5 -0.05556 0.05556 0.00237 0.01794 6 R6 0.00036 -0.00036 -0.01785 0.02816 7 R7 0.58073 -0.58073 0.00186 0.03018 8 R8 -0.00003 0.00003 -0.00025 0.03842 9 R9 -0.00003 0.00003 0.01348 0.04722 10 R10 -0.05453 0.05453 0.00253 0.04945 11 R11 -0.00003 0.00003 0.00317 0.05162 12 R12 -0.00003 0.00003 -0.00136 0.05252 13 R13 0.05672 -0.05672 0.00312 0.05777 14 R14 0.00030 -0.00030 -0.00061 0.06676 15 R15 -0.00003 0.00003 -0.00041 0.07275 16 R16 -0.00003 0.00003 -0.00050 0.07710 17 A1 0.11129 -0.11129 -0.00148 0.07788 18 A2 -0.02814 0.02814 -0.00161 0.07901 19 A3 -0.02248 0.02248 0.00375 0.08287 20 A4 0.03688 -0.03688 0.00597 0.08405 21 A5 0.00156 -0.00156 0.00138 0.08659 22 A6 -0.02941 0.02941 0.00128 0.10340 23 A7 -0.00155 0.00155 0.00077 0.12247 24 A8 0.00100 -0.00100 0.00254 0.15951 25 A9 0.00058 -0.00058 0.00039 0.15987 26 A10 -0.11352 0.11352 -0.01082 0.16630 27 A11 0.03163 -0.03163 0.00007 0.17087 28 A12 0.01364 -0.01364 -0.00225 0.30948 29 A13 -0.03901 0.03901 0.00370 0.33885 30 A14 0.00323 -0.00323 -0.00777 0.35392 31 A15 0.02660 -0.02660 0.00128 0.36878 32 A16 -0.11307 0.11307 0.00380 0.37228 33 A17 0.00081 -0.00081 0.00000 0.37230 34 A18 -0.03683 0.03683 0.00000 0.37230 35 A19 0.01857 -0.01857 0.00000 0.37230 36 A20 0.02578 -0.02578 0.00000 0.37230 37 A21 0.02717 -0.02717 0.00000 0.37230 38 A22 -0.00138 0.00138 0.00000 0.37230 39 A23 0.00058 -0.00058 0.00000 0.37230 40 A24 0.00082 -0.00082 -0.00006 0.37230 41 A25 0.10985 -0.10985 -0.03770 0.37776 42 A26 0.00145 -0.00145 -0.06572 0.54024 43 A27 0.03802 -0.03802 0.000001000.00000 44 A28 -0.02840 0.02840 0.000001000.00000 45 A29 -0.02382 0.02382 0.000001000.00000 46 A30 -0.03074 0.03074 0.000001000.00000 47 D1 0.06072 -0.06072 0.000001000.00000 48 D2 0.05995 -0.05995 0.000001000.00000 49 D3 0.16185 -0.16185 0.000001000.00000 50 D4 0.16108 -0.16108 0.000001000.00000 51 D5 0.00350 -0.00350 0.000001000.00000 52 D6 0.00272 -0.00272 0.000001000.00000 53 D7 0.00206 -0.00206 0.000001000.00000 54 D8 -0.01258 0.01258 0.000001000.00000 55 D9 -0.00056 0.00056 0.000001000.00000 56 D10 0.00107 -0.00107 0.000001000.00000 57 D11 -0.01357 0.01357 0.000001000.00000 58 D12 -0.00155 0.00155 0.000001000.00000 59 D13 0.01344 -0.01344 0.000001000.00000 60 D14 -0.00120 0.00120 0.000001000.00000 61 D15 0.01082 -0.01082 0.000001000.00000 62 D16 0.05780 -0.05780 0.000001000.00000 63 D17 0.16294 -0.16294 0.000001000.00000 64 D18 0.00272 -0.00272 0.000001000.00000 65 D19 0.05858 -0.05858 0.000001000.00000 66 D20 0.16372 -0.16372 0.000001000.00000 67 D21 0.00350 -0.00350 0.000001000.00000 68 D22 0.00221 -0.00221 0.000001000.00000 69 D23 -0.00715 0.00715 0.000001000.00000 70 D24 0.00505 -0.00505 0.000001000.00000 71 D25 -0.00462 0.00462 0.000001000.00000 72 D26 -0.01398 0.01398 0.000001000.00000 73 D27 -0.00178 0.00178 0.000001000.00000 74 D28 0.00826 -0.00826 0.000001000.00000 75 D29 -0.00110 0.00110 0.000001000.00000 76 D30 0.01111 -0.01111 0.000001000.00000 77 D31 -0.05731 0.05731 0.000001000.00000 78 D32 -0.05807 0.05807 0.000001000.00000 79 D33 -0.00032 0.00032 0.000001000.00000 80 D34 -0.00108 0.00108 0.000001000.00000 81 D35 -0.16015 0.16015 0.000001000.00000 82 D36 -0.16091 0.16091 0.000001000.00000 83 D37 -0.06262 0.06262 0.000001000.00000 84 D38 -0.00780 0.00780 0.000001000.00000 85 D39 -0.16441 0.16441 0.000001000.00000 86 D40 -0.06186 0.06186 0.000001000.00000 87 D41 -0.00704 0.00704 0.000001000.00000 88 D42 -0.16365 0.16365 0.000001000.00000 RFO step: Lambda0=1.266703980D-03 Lambda=-2.24462416D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05334934 RMS(Int)= 0.00221636 Iteration 2 RMS(Cart)= 0.00222172 RMS(Int)= 0.00105108 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00105107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69529 -0.04744 0.00000 -0.05227 -0.05212 2.64317 R2 4.77337 0.01885 0.00000 -0.00576 -0.00623 4.76714 R3 2.02334 0.00150 0.00000 0.00167 0.00167 2.02501 R4 2.02301 0.00208 0.00000 0.00352 0.00352 2.02653 R5 2.66838 -0.06105 0.00000 -0.05901 -0.05901 2.60937 R6 2.00633 0.00066 0.00000 0.02397 0.02397 2.03030 R7 4.99991 0.03415 0.00000 -0.11653 -0.11606 4.88385 R8 2.02333 0.00159 0.00000 0.00190 0.00190 2.02523 R9 2.02324 0.00237 0.00000 0.00389 0.00389 2.02713 R10 2.67785 -0.06481 0.00000 -0.06747 -0.06755 2.61030 R11 2.02316 0.00229 0.00000 0.00383 0.00383 2.02699 R12 2.02314 0.00136 0.00000 0.00163 0.00163 2.02477 R13 2.70526 -0.04957 0.00000 -0.05846 -0.05856 2.64669 R14 2.00889 0.00097 0.00000 0.02106 0.02106 2.02995 R15 2.02313 0.00227 0.00000 0.00379 0.00379 2.02692 R16 2.02326 0.00141 0.00000 0.00157 0.00157 2.02484 A1 1.46688 0.02066 0.00000 0.03802 0.03944 1.50632 A2 2.07234 -0.00160 0.00000 0.01643 0.01682 2.08916 A3 2.04786 -0.00250 0.00000 0.01531 0.01513 2.06299 A4 1.84321 -0.00048 0.00000 -0.06775 -0.06872 1.77450 A5 1.88735 -0.02192 0.00000 -0.03951 -0.04086 1.84649 A6 2.02684 0.00524 0.00000 0.00986 0.00644 2.03329 A7 2.14046 0.02327 0.00000 -0.01686 -0.01868 2.12178 A8 2.07174 -0.01216 0.00000 0.00456 0.00407 2.07581 A9 2.07033 -0.01160 0.00000 0.00956 0.00895 2.07928 A10 1.42401 0.01563 0.00000 0.05552 0.05719 1.48120 A11 2.08183 -0.00061 0.00000 0.01490 0.01606 2.09789 A12 2.05672 -0.00145 0.00000 0.00952 0.00943 2.06615 A13 1.92971 -0.00092 0.00000 -0.06170 -0.06361 1.86610 A14 1.79019 -0.01973 0.00000 -0.02703 -0.02798 1.76221 A15 2.03512 0.00468 0.00000 -0.00369 -0.00594 2.02918 A16 1.44304 0.01765 0.00000 0.05420 0.05564 1.49868 A17 1.84770 -0.02242 0.00000 -0.03885 -0.03980 1.80790 A18 1.85257 0.00030 0.00000 -0.05066 -0.05246 1.80011 A19 2.05662 -0.00122 0.00000 0.01160 0.01222 2.06884 A20 2.07699 -0.00072 0.00000 0.01553 0.01600 2.09299 A21 2.04086 0.00439 0.00000 -0.00538 -0.00776 2.03311 A22 2.14725 0.01987 0.00000 -0.02256 -0.02327 2.12398 A23 2.06645 -0.00997 0.00000 0.01249 0.01092 2.07737 A24 2.06909 -0.01028 0.00000 0.00762 0.00617 2.07525 A25 1.48741 0.02085 0.00000 0.03144 0.03254 1.51995 A26 1.95554 -0.02468 0.00000 -0.05375 -0.05479 1.90075 A27 1.77646 0.00150 0.00000 -0.05580 -0.05674 1.71972 A28 2.04072 -0.00194 0.00000 0.01989 0.02003 2.06076 A29 2.06823 -0.00140 0.00000 0.01804 0.01779 2.08602 A30 2.02628 0.00493 0.00000 0.01022 0.00640 2.03268 D1 1.82020 -0.02914 0.00000 -0.10167 -0.10166 1.71854 D2 -1.28218 -0.01399 0.00000 -0.01894 -0.01932 -1.30150 D3 -2.63813 -0.01860 0.00000 -0.15789 -0.15788 -2.79601 D4 0.54267 -0.00346 0.00000 -0.07516 -0.07554 0.46713 D5 -0.05362 -0.01482 0.00000 -0.07730 -0.07712 -0.13074 D6 3.12718 0.00033 0.00000 0.00543 0.00522 3.13240 D7 0.00241 0.00070 0.00000 -0.00314 -0.00293 -0.00052 D8 -2.04233 -0.00299 0.00000 -0.03156 -0.03037 -2.07270 D9 2.06443 0.00330 0.00000 0.02039 0.01937 2.08380 D10 -2.06081 -0.00302 0.00000 -0.02799 -0.02677 -2.08758 D11 2.17764 -0.00670 0.00000 -0.05641 -0.05421 2.12343 D12 0.00121 -0.00042 0.00000 -0.00447 -0.00447 -0.00326 D13 2.04181 0.00349 0.00000 0.02301 0.02214 2.06394 D14 -0.00293 -0.00020 0.00000 -0.00541 -0.00530 -0.00823 D15 -2.17936 0.00609 0.00000 0.04654 0.04444 -2.13492 D16 -1.79759 0.03125 0.00000 0.09538 0.09464 -1.70295 D17 2.58465 0.02385 0.00000 0.13552 0.13494 2.71959 D18 -0.05524 0.01697 0.00000 0.09255 0.09246 0.03722 D19 1.30482 0.01610 0.00000 0.01261 0.01203 1.31686 D20 -0.59612 0.00870 0.00000 0.05275 0.05233 -0.54379 D21 3.04717 0.00183 0.00000 0.00978 0.00986 3.05703 D22 -0.00191 -0.00068 0.00000 -0.00038 -0.00064 -0.00255 D23 2.03891 0.00252 0.00000 0.02541 0.02463 2.06353 D24 -2.06395 -0.00451 0.00000 -0.03015 -0.02914 -2.09309 D25 2.06109 0.00405 0.00000 0.03272 0.03141 2.09250 D26 -2.18128 0.00725 0.00000 0.05851 0.05668 -2.12460 D27 -0.00095 0.00022 0.00000 0.00294 0.00291 0.00196 D28 -2.04029 -0.00297 0.00000 -0.02130 -0.02091 -2.06120 D29 0.00053 0.00023 0.00000 0.00449 0.00436 0.00488 D30 2.18086 -0.00680 0.00000 -0.05107 -0.04941 2.13145 D31 1.74977 -0.03044 0.00000 -0.07563 -0.07493 1.67484 D32 -1.36064 -0.01526 0.00000 0.01782 0.01836 -1.34229 D33 -0.06738 -0.01413 0.00000 -0.05946 -0.05941 -0.12679 D34 3.10539 0.00106 0.00000 0.03399 0.03387 3.13927 D35 -2.71063 -0.02059 0.00000 -0.10417 -0.10369 -2.81433 D36 0.46214 -0.00541 0.00000 -0.01072 -0.01041 0.45173 D37 -1.77359 0.02906 0.00000 0.08876 0.08863 -1.68495 D38 0.18697 0.01173 0.00000 0.04667 0.04635 0.23332 D39 2.74988 0.01619 0.00000 0.13504 0.13517 2.88504 D40 1.33678 0.01387 0.00000 -0.00474 -0.00446 1.33232 D41 -2.98584 -0.00346 0.00000 -0.04683 -0.04675 -3.03259 D42 -0.42294 0.00099 0.00000 0.04154 0.04207 -0.38087 Item Value Threshold Converged? Maximum Force 0.064811 0.000450 NO RMS Force 0.017340 0.000300 NO Maximum Displacement 0.175719 0.001800 NO RMS Displacement 0.054040 0.001200 NO Predicted change in Energy=-3.437911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901112 1.386243 -1.879911 2 6 0 -0.219271 0.715203 -1.379087 3 6 0 -0.347648 0.425882 -0.035035 4 6 0 0.548183 -1.908298 -0.689498 5 6 0 0.596102 -1.417900 -1.979937 6 6 0 1.774446 -0.891180 -2.523692 7 1 0 0.845855 1.874383 -2.832262 8 1 0 -0.940731 0.320333 -2.070380 9 1 0 -0.316709 -1.334625 -2.540070 10 1 0 2.694834 -1.070398 -2.002884 11 1 0 1.846228 -0.740558 -3.582120 12 1 0 1.609304 1.783097 -1.179203 13 1 0 -1.318438 0.278267 0.394300 14 1 0 0.421578 0.759445 0.634099 15 1 0 1.464586 -1.990162 -0.138090 16 1 0 -0.246145 -2.564970 -0.396490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398706 0.000000 3 C 2.425957 1.380820 0.000000 4 C 3.520745 2.819092 2.584421 0.000000 5 C 2.822455 2.361351 2.841275 1.381312 0.000000 6 C 2.522661 2.804548 3.525812 2.429510 1.400570 7 H 1.071590 2.142408 3.368544 4.357606 3.409980 8 H 2.136545 1.074389 2.122620 3.015045 2.321957 9 H 3.053198 2.357789 3.061951 2.121735 1.074201 10 H 3.044281 3.474119 3.920202 2.652390 2.127431 11 H 2.883408 3.352444 4.330760 3.378727 2.142100 12 H 1.072391 2.126979 2.642124 3.871975 3.451686 13 H 3.365420 2.131662 1.071705 3.072452 3.489907 14 H 2.634971 2.113187 1.072713 2.980737 3.406534 15 H 3.840776 3.419714 3.021934 1.072635 2.115219 16 H 4.373651 3.424288 3.014324 1.071461 2.128957 6 7 8 9 10 6 C 0.000000 7 H 2.933570 0.000000 8 H 3.007563 2.487453 0.000000 9 H 2.137719 3.425590 1.829999 0.000000 10 H 1.072602 3.574679 3.893073 3.070469 0.000000 11 H 1.071499 2.898439 3.343349 2.473273 1.822886 12 H 2.997779 1.823127 3.071897 3.909179 3.162160 13 H 4.410013 4.200292 2.493808 3.495055 4.865362 14 H 3.811358 3.665891 3.059887 3.873699 3.933153 15 H 2.644782 4.751432 3.854566 3.061413 2.415975 16 H 3.377773 5.180088 3.407247 2.472583 3.669279 11 12 13 14 15 11 H 0.000000 12 H 3.492703 0.000000 13 H 5.183149 3.648575 0.000000 14 H 4.696396 2.397211 1.821179 0.000000 15 H 3.683545 3.916931 3.629660 3.040474 0.000000 16 H 4.225487 4.791766 3.139930 3.543967 1.823122 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 1.257627 1.221773 -0.206285 2 6 0 1.172220 -0.002622 0.464491 3 6 0 1.303791 -1.203743 -0.203834 4 6 0 -1.280585 -1.218129 -0.208983 5 6 0 -1.189097 -0.015344 0.464040 6 6 0 -1.265012 1.211330 -0.207602 7 1 0 1.470418 2.115576 0.345206 8 1 0 0.888569 -0.008951 1.500741 9 1 0 -0.941374 -0.020512 1.509274 10 1 0 -1.612002 1.210464 -1.222527 11 1 0 -1.428009 2.110440 0.351989 12 1 0 1.550117 1.215069 -1.237996 13 1 0 1.619539 -2.082010 0.322951 14 1 0 1.509847 -1.181734 -1.256341 15 1 0 -1.530542 -1.203958 -1.251992 16 1 0 -1.520224 -2.113971 0.327738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4768491 3.3518668 2.2289507 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0100110628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.535982811 A.U. after 13 cycles Convg = 0.5899D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018082276 -0.026689907 0.002821024 2 6 0.004622423 0.054644951 0.029174222 3 6 0.001448976 0.004995302 -0.024842657 4 6 -0.002888782 0.005567087 -0.026303442 5 6 0.043314847 -0.043269060 0.002243408 6 6 -0.031722530 0.000482273 0.007813981 7 1 0.005094045 -0.007603190 -0.004919168 8 1 -0.006058282 0.017545730 0.004783669 9 1 0.006442214 -0.012695736 -0.003042048 10 1 0.001061028 0.006986748 0.001700939 11 1 -0.000702788 0.007206999 0.000318085 12 1 0.003011965 -0.001727582 -0.001208471 13 1 0.001426419 -0.015949322 -0.000161712 14 1 0.000048201 -0.000818935 0.001717440 15 1 -0.000870308 0.002477175 0.003510467 16 1 -0.006145152 0.008847467 0.006394261 ------------------------------------------------------------------- Cartesian Forces: Max 0.054644951 RMS 0.016036889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025122373 RMS 0.010544216 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20457 0.00558 0.00567 0.01514 0.01853 Eigenvalues --- 0.01981 0.03082 0.03973 0.04770 0.05251 Eigenvalues --- 0.05438 0.05493 0.05979 0.06852 0.07374 Eigenvalues --- 0.07683 0.07903 0.07929 0.08143 0.08216 Eigenvalues --- 0.08473 0.10165 0.12325 0.15834 0.15859 Eigenvalues --- 0.16854 0.17099 0.33603 0.35415 0.35550 Eigenvalues --- 0.36899 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.39204 0.524901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 R1 R13 R10 1 0.57948 -0.53706 -0.19718 -0.19511 0.19162 R5 D17 D20 D35 D36 1 0.18882 -0.14929 -0.14660 0.13653 0.13338 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05662 -0.19718 -0.00546 -0.20457 2 R2 -0.58318 0.57948 0.00140 0.00558 3 R3 -0.00002 -0.00051 -0.03556 0.00567 4 R4 -0.00002 0.00002 -0.00013 0.01514 5 R5 -0.05562 0.18882 0.00376 0.01853 6 R6 -0.00004 -0.01762 0.01656 0.01981 7 R7 0.58220 -0.53706 0.00113 0.03082 8 R8 -0.00002 -0.00038 -0.00022 0.03973 9 R9 -0.00003 -0.00266 -0.01673 0.04770 10 R10 -0.05492 0.19162 0.00173 0.05251 11 R11 -0.00003 -0.00201 0.00277 0.05438 12 R12 -0.00001 0.00004 -0.00310 0.05493 13 R13 0.05607 -0.19511 -0.00250 0.05979 14 R14 -0.00004 -0.01553 0.00052 0.06852 15 R15 -0.00003 -0.00061 0.00016 0.07374 16 R16 -0.00001 -0.00104 -0.00114 0.07683 17 A1 0.11278 -0.12396 -0.00087 0.07903 18 A2 -0.02340 0.02211 -0.00431 0.07929 19 A3 -0.01957 0.02732 -0.00465 0.08143 20 A4 0.03348 0.01456 0.00272 0.08216 21 A5 0.00131 -0.01467 0.00265 0.08473 22 A6 -0.02521 0.00830 0.00147 0.10165 23 A7 -0.00008 0.03136 -0.00113 0.12325 24 A8 0.00047 -0.02773 0.00134 0.15834 25 A9 -0.00034 -0.00314 0.00363 0.15859 26 A10 -0.11330 0.12126 -0.01207 0.16854 27 A11 0.02844 -0.02919 0.00009 0.17099 28 A12 0.01260 -0.02768 0.01843 0.33603 29 A13 -0.03300 0.00401 -0.00389 0.35415 30 A14 0.00005 -0.00111 -0.00713 0.35550 31 A15 0.02391 0.00019 -0.00161 0.36899 32 A16 -0.11293 0.10034 0.00139 0.37229 33 A17 -0.00068 0.00040 0.00000 0.37230 34 A18 -0.03247 0.01757 0.00000 0.37230 35 A19 0.01643 -0.02951 0.00000 0.37230 36 A20 0.02370 -0.02128 0.00000 0.37230 37 A21 0.02419 -0.00255 0.00000 0.37230 38 A22 -0.00037 0.03157 0.00000 0.37230 39 A23 -0.00011 -0.00366 0.00003 0.37230 40 A24 0.00054 -0.02736 0.00079 0.37231 41 A25 0.11156 -0.10083 -0.02436 0.39204 42 A26 0.00194 -0.01484 -0.08165 0.52490 43 A27 0.03377 -0.00146 0.000001000.00000 44 A28 -0.02434 0.02783 0.000001000.00000 45 A29 -0.01958 0.01720 0.000001000.00000 46 A30 -0.02610 0.01107 0.000001000.00000 47 D1 0.06283 -0.06073 0.000001000.00000 48 D2 0.06228 -0.06507 0.000001000.00000 49 D3 0.16442 -0.11340 0.000001000.00000 50 D4 0.16387 -0.11774 0.000001000.00000 51 D5 0.00221 0.02044 0.000001000.00000 52 D6 0.00166 0.01610 0.000001000.00000 53 D7 0.00178 -0.00016 0.000001000.00000 54 D8 -0.01301 0.00869 0.000001000.00000 55 D9 -0.00112 0.00273 0.000001000.00000 56 D10 0.00160 0.00151 0.000001000.00000 57 D11 -0.01319 0.01037 0.000001000.00000 58 D12 -0.00130 0.00440 0.000001000.00000 59 D13 0.01380 -0.00836 0.000001000.00000 60 D14 -0.00099 0.00050 0.000001000.00000 61 D15 0.01089 -0.00547 0.000001000.00000 62 D16 0.06138 -0.07656 0.000001000.00000 63 D17 0.16316 -0.14929 0.000001000.00000 64 D18 0.00109 -0.01325 0.000001000.00000 65 D19 0.06199 -0.07388 0.000001000.00000 66 D20 0.16377 -0.14660 0.000001000.00000 67 D21 0.00170 -0.01057 0.000001000.00000 68 D22 0.00208 -0.00142 0.000001000.00000 69 D23 -0.00763 -0.00814 0.000001000.00000 70 D24 0.00505 -0.00326 0.000001000.00000 71 D25 -0.00443 0.00460 0.000001000.00000 72 D26 -0.01415 -0.00213 0.000001000.00000 73 D27 -0.00146 0.00275 0.000001000.00000 74 D28 0.00870 0.00596 0.000001000.00000 75 D29 -0.00102 -0.00077 0.000001000.00000 76 D30 0.01167 0.00411 0.000001000.00000 77 D31 -0.06193 0.05986 0.000001000.00000 78 D32 -0.06256 0.05671 0.000001000.00000 79 D33 -0.00087 0.00664 0.000001000.00000 80 D34 -0.00150 0.00350 0.000001000.00000 81 D35 -0.16289 0.13653 0.000001000.00000 82 D36 -0.16352 0.13338 0.000001000.00000 83 D37 -0.06357 0.05120 0.000001000.00000 84 D38 -0.00351 -0.01721 0.000001000.00000 85 D39 -0.16481 0.10930 0.000001000.00000 86 D40 -0.06298 0.05597 0.000001000.00000 87 D41 -0.00293 -0.01244 0.000001000.00000 88 D42 -0.16422 0.11408 0.000001000.00000 RFO step: Lambda0=1.454791582D-04 Lambda=-4.69252821D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.07160782 RMS(Int)= 0.00294314 Iteration 2 RMS(Cart)= 0.00362726 RMS(Int)= 0.00136006 Iteration 3 RMS(Cart)= 0.00001115 RMS(Int)= 0.00136004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64317 -0.02470 0.00000 -0.02356 -0.02343 2.61974 R2 4.76714 0.00908 0.00000 -0.10277 -0.10272 4.66442 R3 2.02501 0.00065 0.00000 0.00051 0.00051 2.02552 R4 2.02653 0.00056 0.00000 0.00051 0.00051 2.02704 R5 2.60937 -0.02202 0.00000 -0.00469 -0.00458 2.60479 R6 2.03030 -0.00546 0.00000 0.00145 0.00145 2.03175 R7 4.88385 0.01776 0.00000 -0.15985 -0.15991 4.72394 R8 2.02523 0.00084 0.00000 0.00133 0.00133 2.02656 R9 2.02713 0.00085 0.00000 0.00152 0.00152 2.02866 R10 2.61030 -0.02230 0.00000 -0.00332 -0.00342 2.60688 R11 2.02699 0.00087 0.00000 0.00171 0.00171 2.02870 R12 2.02477 0.00088 0.00000 0.00181 0.00181 2.02658 R13 2.64669 -0.02512 0.00000 -0.02523 -0.02536 2.62133 R14 2.02995 -0.00487 0.00000 -0.00011 -0.00011 2.02983 R15 2.02692 0.00057 0.00000 0.00037 0.00037 2.02729 R16 2.02484 0.00065 0.00000 0.00070 0.00070 2.02554 A1 1.50632 0.01465 0.00000 0.06008 0.06059 1.56691 A2 2.08916 -0.00034 0.00000 0.01719 0.01806 2.10722 A3 2.06299 -0.00110 0.00000 0.01057 0.01134 2.07433 A4 1.77450 -0.00011 0.00000 -0.05791 -0.05903 1.71547 A5 1.84649 -0.01704 0.00000 -0.06829 -0.06933 1.77716 A6 2.03329 0.00263 0.00000 0.00505 0.00069 2.03397 A7 2.12178 0.01892 0.00000 0.00720 0.00570 2.12748 A8 2.07581 -0.01040 0.00000 -0.01117 -0.01172 2.06410 A9 2.07928 -0.00959 0.00000 -0.00424 -0.00486 2.07442 A10 1.48120 0.01294 0.00000 0.07218 0.07224 1.55344 A11 2.09789 -0.00016 0.00000 0.01744 0.01918 2.11707 A12 2.06615 -0.00073 0.00000 0.01017 0.01088 2.07703 A13 1.86610 -0.00231 0.00000 -0.07296 -0.07415 1.79195 A14 1.76221 -0.01525 0.00000 -0.05177 -0.05291 1.70930 A15 2.02918 0.00293 0.00000 -0.00171 -0.00600 2.02318 A16 1.49868 0.01312 0.00000 0.06539 0.06499 1.56367 A17 1.80790 -0.01723 0.00000 -0.06694 -0.06776 1.74015 A18 1.80011 -0.00044 0.00000 -0.05353 -0.05455 1.74556 A19 2.06884 -0.00053 0.00000 0.00915 0.01054 2.07938 A20 2.09299 0.00011 0.00000 0.02212 0.02283 2.11582 A21 2.03311 0.00244 0.00000 -0.00457 -0.00869 2.02441 A22 2.12398 0.01745 0.00000 0.00721 0.00706 2.13104 A23 2.07737 -0.00881 0.00000 -0.00310 -0.00424 2.07313 A24 2.07525 -0.00971 0.00000 -0.01199 -0.01305 2.06220 A25 1.51995 0.01458 0.00000 0.05302 0.05311 1.57305 A26 1.90075 -0.01917 0.00000 -0.08659 -0.08732 1.81343 A27 1.71972 0.00166 0.00000 -0.03926 -0.04025 1.67947 A28 2.06076 -0.00072 0.00000 0.01328 0.01442 2.07517 A29 2.08602 -0.00012 0.00000 0.01962 0.01959 2.10561 A30 2.03268 0.00231 0.00000 0.00411 -0.00030 2.03238 D1 1.71854 -0.02217 0.00000 -0.12235 -0.12241 1.59613 D2 -1.30150 -0.01118 0.00000 -0.04323 -0.04343 -1.34494 D3 -2.79601 -0.01398 0.00000 -0.15408 -0.15407 -2.95008 D4 0.46713 -0.00299 0.00000 -0.07496 -0.07509 0.39204 D5 -0.13074 -0.01057 0.00000 -0.07794 -0.07785 -0.20859 D6 3.13240 0.00041 0.00000 0.00117 0.00113 3.13353 D7 -0.00052 0.00029 0.00000 -0.00256 -0.00240 -0.00292 D8 -2.07270 -0.00174 0.00000 -0.02471 -0.02278 -2.09548 D9 2.08380 0.00231 0.00000 0.02387 0.02270 2.10650 D10 -2.08758 -0.00230 0.00000 -0.02971 -0.02819 -2.11578 D11 2.12343 -0.00433 0.00000 -0.05185 -0.04857 2.07485 D12 -0.00326 -0.00028 0.00000 -0.00328 -0.00310 -0.00636 D13 2.06394 0.00200 0.00000 0.02028 0.01852 2.08246 D14 -0.00823 -0.00003 0.00000 -0.00186 -0.00186 -0.01010 D15 -2.13492 0.00401 0.00000 0.04671 0.04361 -2.09130 D16 -1.70295 0.02280 0.00000 0.11560 0.11580 -1.58715 D17 2.71959 0.01798 0.00000 0.15693 0.15689 2.87648 D18 0.03722 0.01235 0.00000 0.09523 0.09523 0.13246 D19 1.31686 0.01174 0.00000 0.03586 0.03591 1.35277 D20 -0.54379 0.00692 0.00000 0.07719 0.07701 -0.46678 D21 3.05703 0.00129 0.00000 0.01549 0.01535 3.07238 D22 -0.00255 -0.00027 0.00000 0.00308 0.00298 0.00043 D23 2.06353 0.00144 0.00000 0.02467 0.02300 2.08653 D24 -2.09309 -0.00335 0.00000 -0.03185 -0.03023 -2.12333 D25 2.09250 0.00327 0.00000 0.03770 0.03574 2.12824 D26 -2.12460 0.00498 0.00000 0.05929 0.05575 -2.06885 D27 0.00196 0.00019 0.00000 0.00277 0.00252 0.00448 D28 -2.06120 -0.00173 0.00000 -0.01962 -0.01808 -2.07928 D29 0.00488 -0.00002 0.00000 0.00197 0.00193 0.00682 D30 2.13145 -0.00480 0.00000 -0.05454 -0.05130 2.08015 D31 1.67484 -0.02259 0.00000 -0.10287 -0.10322 1.57162 D32 -1.34229 -0.01180 0.00000 -0.02789 -0.02799 -1.37028 D33 -0.12679 -0.01004 0.00000 -0.06249 -0.06252 -0.18931 D34 3.13927 0.00075 0.00000 0.01248 0.01270 -3.13122 D35 -2.81433 -0.01556 0.00000 -0.12593 -0.12608 -2.94040 D36 0.45173 -0.00478 0.00000 -0.05096 -0.05085 0.40088 D37 -1.68495 0.02195 0.00000 0.10953 0.10964 -1.57532 D38 0.23332 0.00795 0.00000 0.04160 0.04146 0.27478 D39 2.88504 0.01181 0.00000 0.12414 0.12428 3.00932 D40 1.33232 0.01123 0.00000 0.03525 0.03546 1.36778 D41 -3.03259 -0.00277 0.00000 -0.03267 -0.03272 -3.06531 D42 -0.38087 0.00109 0.00000 0.04986 0.05010 -0.33077 Item Value Threshold Converged? Maximum Force 0.025122 0.000450 NO RMS Force 0.010544 0.000300 NO Maximum Displacement 0.224438 0.001800 NO RMS Displacement 0.071748 0.001200 NO Predicted change in Energy=-2.770034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901171 1.356530 -1.889106 2 6 0 -0.242551 0.767027 -1.373121 3 6 0 -0.333276 0.387447 -0.051131 4 6 0 0.530296 -1.871032 -0.685581 5 6 0 0.609997 -1.460394 -2.000133 6 6 0 1.753389 -0.872243 -2.520627 7 1 0 0.895775 1.801853 -2.864062 8 1 0 -0.999271 0.435600 -2.061227 9 1 0 -0.288976 -1.427614 -2.587121 10 1 0 2.674433 -0.959409 -1.977510 11 1 0 1.835356 -0.672182 -3.570465 12 1 0 1.658888 1.697444 -1.210693 13 1 0 -1.279395 0.159500 0.399378 14 1 0 0.454087 0.662711 0.624687 15 1 0 1.423692 -1.896760 -0.090878 16 1 0 -0.280329 -2.483716 -0.342668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386309 0.000000 3 C 2.416844 1.378394 0.000000 4 C 3.464560 2.833612 2.499802 0.000000 5 C 2.834109 2.466046 2.846557 1.379501 0.000000 6 C 2.468304 2.826261 3.469784 2.420935 1.387149 7 H 1.071858 2.142324 3.379895 4.285958 3.386782 8 H 2.118825 1.075156 2.118102 3.090716 2.487623 9 H 3.107271 2.508466 3.118918 2.117470 1.074142 10 H 2.918193 3.443059 3.817233 2.664105 2.124475 11 H 2.795594 3.349229 4.267492 3.385702 2.142131 12 H 1.072661 2.123094 2.651300 3.779350 3.419844 13 H 3.380076 2.141469 1.072409 2.928341 3.457096 14 H 2.645832 2.118354 1.073518 2.853500 3.379580 15 H 3.753738 3.393563 2.882034 1.073541 2.120794 16 H 4.305218 3.410365 2.886412 1.072420 2.141742 6 7 8 9 10 6 C 0.000000 7 H 2.829176 0.000000 8 H 3.081986 2.470301 0.000000 9 H 2.117573 3.451056 2.062195 0.000000 10 H 1.072798 3.402082 3.930542 3.061476 0.000000 11 H 1.071869 2.739099 3.397071 2.459762 1.823200 12 H 2.885854 1.823971 3.062919 3.931249 2.945880 13 H 4.334594 4.251909 2.491843 3.524066 4.747032 14 H 3.733265 3.696499 3.062346 3.903500 3.785847 15 H 2.657445 4.652846 3.897810 3.063422 2.449971 16 H 3.387678 5.109476 3.463052 2.480523 3.704975 11 12 13 14 15 11 H 0.000000 12 H 3.348850 0.000000 13 H 5.114003 3.686613 0.000000 14 H 4.614016 2.427105 1.819051 0.000000 15 H 3.711682 3.771950 3.431506 2.828967 0.000000 16 H 4.263385 4.690003 2.921533 3.372705 1.819781 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 1.226345 1.217049 -0.206505 2 6 0 1.228375 0.005635 0.467531 3 6 0 1.261913 -1.199525 -0.200626 4 6 0 -1.237817 -1.218329 -0.202668 5 6 0 -1.237611 -0.011506 0.465613 6 6 0 -1.241917 1.202601 -0.205286 7 1 0 1.375744 2.137879 0.321350 8 1 0 1.014823 0.008949 1.521260 9 1 0 -1.047319 -0.005760 1.522750 10 1 0 -1.500283 1.218724 -1.246383 11 1 0 -1.363296 2.122694 0.330998 12 1 0 1.445572 1.225513 -1.256491 13 1 0 1.503609 -2.112086 0.308174 14 1 0 1.411014 -1.201335 -1.263738 15 1 0 -1.417809 -1.229815 -1.260950 16 1 0 -1.417780 -2.140312 0.314676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4676847 3.4185789 2.2598660 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7722870324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.563230721 A.U. after 13 cycles Convg = 0.3978D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010157393 -0.020444310 -0.000487995 2 6 0.005454710 0.035887037 0.020084083 3 6 0.001894820 -0.003887906 -0.015951246 4 6 -0.005219309 0.009115876 -0.013462310 5 6 0.030024406 -0.028111142 0.003069762 6 6 -0.021093718 0.004728309 0.005305071 7 1 0.002125294 -0.004817499 -0.002297827 8 1 -0.004584468 0.011376421 0.003761371 9 1 0.003010443 -0.008854414 -0.001852944 10 1 0.000523888 0.004827281 0.001065895 11 1 -0.001086246 0.003157828 0.000494521 12 1 0.002154790 -0.000987069 -0.001006063 13 1 0.001297031 -0.009700467 -0.002411738 14 1 -0.000210919 0.000119687 0.000702483 15 1 -0.000490172 0.001464723 0.001389671 16 1 -0.003643156 0.006125645 0.001597266 ------------------------------------------------------------------- Cartesian Forces: Max 0.035887037 RMS 0.010699222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015932657 RMS 0.006719357 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 --- -0.20394 0.00541 0.01450 0.01527 0.01845 Eigenvalues --- 0.02100 0.03166 0.04166 0.05326 0.05421 Eigenvalues --- 0.05510 0.05675 0.06235 0.06783 0.07552 Eigenvalues --- 0.07622 0.07876 0.07946 0.08068 0.08237 Eigenvalues --- 0.08365 0.09713 0.12746 0.15620 0.15660 Eigenvalues --- 0.17033 0.17465 0.33430 0.35353 0.35623 Eigenvalues --- 0.36901 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37233 Eigenvalues --- 0.39055 0.514801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 R1 R13 R10 1 0.58529 -0.53690 -0.19750 -0.19538 0.19080 R5 D17 D20 D35 D36 1 0.18794 -0.15114 -0.14866 0.13781 0.13467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05576 -0.19750 -0.00289 -0.20394 2 R2 -0.58343 0.58529 0.00020 0.00541 3 R3 0.00001 -0.00053 -0.02226 0.01450 4 R4 0.00001 0.00006 -0.00532 0.01527 5 R5 -0.05624 0.18794 0.00141 0.01845 6 R6 0.00002 -0.01762 -0.02302 0.02100 7 R7 0.58329 -0.53690 0.00189 0.03166 8 R8 0.00001 -0.00043 -0.00007 0.04166 9 R9 0.00001 -0.00267 -0.01550 0.05326 10 R10 -0.05591 0.19080 0.00235 0.05421 11 R11 0.00001 -0.00202 0.00712 0.05510 12 R12 0.00001 -0.00003 0.00146 0.05675 13 R13 0.05538 -0.19538 -0.00094 0.06235 14 R14 0.00002 -0.01545 0.00165 0.06783 15 R15 0.00001 -0.00056 -0.00033 0.07552 16 R16 0.00001 -0.00107 -0.00063 0.07622 17 A1 0.11257 -0.12247 0.00126 0.07876 18 A2 -0.01997 0.01798 -0.00054 0.07946 19 A3 -0.01505 0.02277 -0.00067 0.08068 20 A4 0.03163 0.01644 -0.00243 0.08237 21 A5 -0.00060 -0.01300 0.00048 0.08365 22 A6 -0.02129 0.00623 0.00080 0.09713 23 A7 0.00016 0.03074 0.00085 0.12746 24 A8 0.00055 -0.02677 -0.00003 0.15620 25 A9 -0.00079 -0.00299 0.00180 0.15660 26 A10 -0.11142 0.11473 -0.00977 0.17033 27 A11 0.02507 -0.02580 0.00038 0.17465 28 A12 0.01008 -0.02468 0.01131 0.33430 29 A13 -0.03115 0.00738 -0.00277 0.35353 30 A14 -0.00031 -0.00116 -0.00329 0.35623 31 A15 0.02033 0.00255 -0.00111 0.36901 32 A16 -0.11126 0.09458 0.00037 0.37230 33 A17 -0.00029 0.00044 0.00000 0.37230 34 A18 -0.03106 0.02046 0.00000 0.37230 35 A19 0.01249 -0.02608 0.00000 0.37230 36 A20 0.02166 -0.01924 0.00000 0.37230 37 A21 0.02035 0.00054 0.00000 0.37230 38 A22 -0.00016 0.03081 0.00002 0.37230 39 A23 -0.00055 -0.00354 0.00050 0.37231 40 A24 0.00062 -0.02620 -0.00030 0.37233 41 A25 0.11182 -0.09955 -0.01566 0.39055 42 A26 -0.00022 -0.01273 -0.04584 0.51480 43 A27 0.03170 0.00002 0.000001000.00000 44 A28 -0.01808 0.02223 0.000001000.00000 45 A29 -0.01729 0.01444 0.000001000.00000 46 A30 -0.02180 0.00831 0.000001000.00000 47 D1 0.06104 -0.05836 0.000001000.00000 48 D2 0.06157 -0.06342 0.000001000.00000 49 D3 0.16384 -0.11121 0.000001000.00000 50 D4 0.16437 -0.11626 0.000001000.00000 51 D5 0.00000 0.02292 0.000001000.00000 52 D6 0.00053 0.01787 0.000001000.00000 53 D7 0.00125 0.00056 0.000001000.00000 54 D8 -0.01199 0.00783 0.000001000.00000 55 D9 0.00033 0.00234 0.000001000.00000 56 D10 -0.00002 0.00151 0.000001000.00000 57 D11 -0.01325 0.00878 0.000001000.00000 58 D12 -0.00094 0.00329 0.000001000.00000 59 D13 0.01253 -0.00669 0.000001000.00000 60 D14 -0.00070 0.00058 0.000001000.00000 61 D15 0.01162 -0.00491 0.000001000.00000 62 D16 0.06250 -0.07451 0.000001000.00000 63 D17 0.16519 -0.15114 0.000001000.00000 64 D18 0.00063 -0.01343 0.000001000.00000 65 D19 0.06212 -0.07203 0.000001000.00000 66 D20 0.16480 -0.14866 0.000001000.00000 67 D21 0.00025 -0.01096 0.000001000.00000 68 D22 0.00152 -0.00025 0.000001000.00000 69 D23 -0.00720 -0.00857 0.000001000.00000 70 D24 0.00514 -0.00189 0.000001000.00000 71 D25 -0.00463 0.00315 0.000001000.00000 72 D26 -0.01336 -0.00516 0.000001000.00000 73 D27 -0.00102 0.00152 0.000001000.00000 74 D28 0.00805 0.00757 0.000001000.00000 75 D29 -0.00067 -0.00075 0.000001000.00000 76 D30 0.01167 0.00593 0.000001000.00000 77 D31 -0.06294 0.05761 0.000001000.00000 78 D32 -0.06252 0.05448 0.000001000.00000 79 D33 -0.00084 0.00615 0.000001000.00000 80 D34 -0.00042 0.00302 0.000001000.00000 81 D35 -0.16560 0.13781 0.000001000.00000 82 D36 -0.16518 0.13467 0.000001000.00000 83 D37 -0.06132 0.04911 0.000001000.00000 84 D38 -0.00020 -0.01924 0.000001000.00000 85 D39 -0.16371 0.10744 0.000001000.00000 86 D40 -0.06187 0.05465 0.000001000.00000 87 D41 -0.00075 -0.01369 0.000001000.00000 88 D42 -0.16426 0.11298 0.000001000.00000 RFO step: Lambda0=4.091172839D-05 Lambda=-3.08452094D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.661 Iteration 1 RMS(Cart)= 0.06678849 RMS(Int)= 0.00227897 Iteration 2 RMS(Cart)= 0.00328075 RMS(Int)= 0.00069950 Iteration 3 RMS(Cart)= 0.00000953 RMS(Int)= 0.00069948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61974 -0.01475 0.00000 -0.02125 -0.02115 2.59859 R2 4.66442 0.00271 0.00000 -0.12691 -0.12683 4.53759 R3 2.02552 0.00008 0.00000 -0.00066 -0.00066 2.02486 R4 2.02704 0.00057 0.00000 0.00142 0.00142 2.02846 R5 2.60479 -0.01350 0.00000 -0.00871 -0.00863 2.59616 R6 2.03175 -0.00269 0.00000 0.00327 0.00327 2.03502 R7 4.72394 0.00542 0.00000 -0.18403 -0.18412 4.53982 R8 2.02656 -0.00010 0.00000 -0.00108 -0.00108 2.02548 R9 2.02866 0.00032 0.00000 0.00065 0.00065 2.02931 R10 2.60688 -0.01447 0.00000 -0.01123 -0.01132 2.59555 R11 2.02870 0.00033 0.00000 0.00079 0.00079 2.02948 R12 2.02658 -0.00024 0.00000 -0.00132 -0.00132 2.02526 R13 2.62133 -0.01489 0.00000 -0.02238 -0.02247 2.59887 R14 2.02983 -0.00178 0.00000 0.00415 0.00415 2.03398 R15 2.02729 0.00060 0.00000 0.00139 0.00139 2.02869 R16 2.02554 0.00002 0.00000 -0.00073 -0.00073 2.02481 A1 1.56691 0.00894 0.00000 0.05682 0.05716 1.62407 A2 2.10722 -0.00063 0.00000 0.00282 0.00306 2.11029 A3 2.07433 0.00016 0.00000 0.00984 0.01078 2.08511 A4 1.71547 0.00113 0.00000 -0.02463 -0.02521 1.69025 A5 1.77716 -0.01183 0.00000 -0.06920 -0.06963 1.70753 A6 2.03397 0.00105 0.00000 0.00151 -0.00043 2.03354 A7 2.12748 0.00945 0.00000 -0.00345 -0.00451 2.12297 A8 2.06410 -0.00494 0.00000 -0.00149 -0.00198 2.06211 A9 2.07442 -0.00571 0.00000 -0.00665 -0.00708 2.06734 A10 1.55344 0.00850 0.00000 0.06926 0.06945 1.62288 A11 2.11707 -0.00073 0.00000 -0.00011 0.00086 2.11792 A12 2.07703 -0.00016 0.00000 0.00485 0.00565 2.08268 A13 1.79195 -0.00103 0.00000 -0.04803 -0.04845 1.74350 A14 1.70930 -0.01032 0.00000 -0.04934 -0.04990 1.65940 A15 2.02318 0.00182 0.00000 0.00557 0.00347 2.02665 A16 1.56367 0.00863 0.00000 0.06418 0.06402 1.62770 A17 1.74015 -0.01174 0.00000 -0.06186 -0.06221 1.67794 A18 1.74556 0.00052 0.00000 -0.02792 -0.02814 1.71743 A19 2.07938 0.00007 0.00000 0.00421 0.00551 2.08489 A20 2.11582 -0.00091 0.00000 0.00035 0.00053 2.11635 A21 2.02441 0.00165 0.00000 0.00444 0.00273 2.02714 A22 2.13104 0.00878 0.00000 -0.00282 -0.00299 2.12805 A23 2.07313 -0.00542 0.00000 -0.00669 -0.00743 2.06570 A24 2.06220 -0.00451 0.00000 -0.00120 -0.00201 2.06019 A25 1.57305 0.00925 0.00000 0.05414 0.05419 1.62725 A26 1.81343 -0.01335 0.00000 -0.08466 -0.08492 1.72851 A27 1.67947 0.00221 0.00000 -0.00850 -0.00891 1.67056 A28 2.07517 0.00033 0.00000 0.01091 0.01221 2.08739 A29 2.10561 -0.00069 0.00000 0.00271 0.00229 2.10790 A30 2.03238 0.00099 0.00000 0.00143 -0.00025 2.03214 D1 1.59613 -0.01585 0.00000 -0.11784 -0.11771 1.47843 D2 -1.34494 -0.00820 0.00000 -0.05026 -0.05012 -1.39506 D3 -2.95008 -0.00922 0.00000 -0.11210 -0.11201 -3.06209 D4 0.39204 -0.00156 0.00000 -0.04452 -0.04443 0.34761 D5 -0.20859 -0.00734 0.00000 -0.07172 -0.07180 -0.28039 D6 3.13353 0.00032 0.00000 -0.00414 -0.00421 3.12932 D7 -0.00292 0.00013 0.00000 -0.00123 -0.00116 -0.00409 D8 -2.09548 -0.00093 0.00000 -0.01585 -0.01448 -2.10996 D9 2.10650 0.00077 0.00000 0.00788 0.00787 2.11436 D10 -2.11578 -0.00082 0.00000 -0.01157 -0.01126 -2.12704 D11 2.07485 -0.00189 0.00000 -0.02619 -0.02458 2.05027 D12 -0.00636 -0.00018 0.00000 -0.00246 -0.00223 -0.00859 D13 2.08246 0.00108 0.00000 0.01454 0.01319 2.09565 D14 -0.01010 0.00002 0.00000 -0.00008 -0.00013 -0.01023 D15 -2.09130 0.00173 0.00000 0.02365 0.02222 -2.06908 D16 -1.58715 0.01593 0.00000 0.11037 0.11032 -1.47684 D17 2.87648 0.01195 0.00000 0.12383 0.12366 3.00014 D18 0.13246 0.00885 0.00000 0.09283 0.09281 0.22526 D19 1.35277 0.00833 0.00000 0.04299 0.04310 1.39587 D20 -0.46678 0.00434 0.00000 0.05645 0.05645 -0.41034 D21 3.07238 0.00125 0.00000 0.02544 0.02560 3.09797 D22 0.00043 -0.00022 0.00000 0.00168 0.00169 0.00212 D23 2.08653 0.00047 0.00000 0.01283 0.01173 2.09826 D24 -2.12333 -0.00110 0.00000 -0.00890 -0.00841 -2.13174 D25 2.12824 0.00107 0.00000 0.01342 0.01263 2.14087 D26 -2.06885 0.00176 0.00000 0.02457 0.02266 -2.04618 D27 0.00448 0.00018 0.00000 0.00283 0.00253 0.00700 D28 -2.07928 -0.00074 0.00000 -0.01075 -0.00959 -2.08887 D29 0.00682 -0.00005 0.00000 0.00041 0.00045 0.00727 D30 2.08015 -0.00162 0.00000 -0.02133 -0.01969 2.06046 D31 1.57162 -0.01590 0.00000 -0.10399 -0.10402 1.46760 D32 -1.37028 -0.00857 0.00000 -0.04096 -0.04108 -1.41136 D33 -0.18931 -0.00730 0.00000 -0.06967 -0.06969 -0.25900 D34 -3.13122 0.00003 0.00000 -0.00663 -0.00674 -3.13796 D35 -2.94040 -0.01006 0.00000 -0.09715 -0.09714 -3.03754 D36 0.40088 -0.00273 0.00000 -0.03411 -0.03419 0.36669 D37 -1.57532 0.01552 0.00000 0.10893 0.10890 -1.46642 D38 0.27478 0.00549 0.00000 0.04415 0.04426 0.31904 D39 3.00932 0.00748 0.00000 0.08627 0.08632 3.09564 D40 1.36778 0.00813 0.00000 0.04567 0.04555 1.41333 D41 -3.06531 -0.00191 0.00000 -0.01910 -0.01909 -3.08439 D42 -0.33077 0.00008 0.00000 0.02301 0.02297 -0.30779 Item Value Threshold Converged? Maximum Force 0.015933 0.000450 NO RMS Force 0.006719 0.000300 NO Maximum Displacement 0.214467 0.001800 NO RMS Displacement 0.066894 0.001200 NO Predicted change in Energy=-1.708828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905081 1.322009 -1.894465 2 6 0 -0.255352 0.810398 -1.362870 3 6 0 -0.312823 0.345970 -0.071204 4 6 0 0.513963 -1.825348 -0.682098 5 6 0 0.625620 -1.495450 -2.010716 6 6 0 1.731559 -0.847178 -2.508696 7 1 0 0.919363 1.747264 -2.877869 8 1 0 -1.050398 0.545424 -2.039167 9 1 0 -0.260110 -1.526938 -2.621446 10 1 0 2.644503 -0.845918 -1.943888 11 1 0 1.818066 -0.635914 -3.555575 12 1 0 1.706923 1.603829 -1.238840 13 1 0 -1.244248 0.068012 0.380488 14 1 0 0.492353 0.567776 0.603833 15 1 0 1.385876 -1.796633 -0.055739 16 1 0 -0.307089 -2.412541 -0.322006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375116 0.000000 3 C 2.400047 1.373826 0.000000 4 C 3.395388 2.828861 2.402371 0.000000 5 C 2.833670 2.552009 2.834291 1.373508 0.000000 6 C 2.401191 2.829893 3.397715 2.403292 1.375260 7 H 1.071507 2.133751 3.370352 4.212993 3.369485 8 H 2.109010 1.076888 2.111085 3.147924 2.641025 9 H 3.162699 2.654652 3.164538 2.109338 1.076336 10 H 2.779916 3.389708 3.697745 2.662818 2.121850 11 H 2.725121 3.346466 4.200670 3.372285 2.132445 12 H 1.073413 2.120245 2.650464 3.673197 3.372023 13 H 3.371577 2.137369 1.071839 2.793780 3.414479 14 H 2.642102 2.117982 1.073862 2.716823 3.333245 15 H 3.652123 3.346466 2.734330 1.073957 2.119111 16 H 4.229521 3.387243 2.769895 1.071722 2.136057 6 7 8 9 10 6 C 0.000000 7 H 2.743553 0.000000 8 H 3.146281 2.455157 0.000000 9 H 2.107494 3.489599 2.293095 0.000000 10 H 1.073535 3.251618 3.949330 3.059354 0.000000 11 H 1.071482 2.635619 3.452990 2.446495 1.823358 12 H 2.760539 1.824072 3.059994 3.947470 2.716138 13 H 4.247397 4.256522 2.473910 3.538926 4.621728 14 H 3.636696 3.700780 3.060397 3.918731 3.622314 15 H 2.652914 4.554256 3.918501 3.060205 2.460306 16 H 3.374619 5.033944 3.500101 2.464533 3.714391 11 12 13 14 15 11 H 0.000000 12 H 3.224292 0.000000 13 H 5.036454 3.700049 0.000000 14 H 4.528472 2.438038 1.820832 0.000000 15 H 3.712534 3.614684 3.253421 2.612250 0.000000 16 H 4.257776 4.585636 2.743157 3.221580 1.821091 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 1.196667 1.203818 -0.203605 2 6 0 1.273822 0.004716 0.465085 3 6 0 1.207541 -1.196200 -0.198847 4 6 0 -1.194808 -1.206471 -0.199255 5 6 0 -1.278165 -0.005381 0.461774 6 6 0 -1.204513 1.196800 -0.202061 7 1 0 1.321981 2.132683 0.315657 8 1 0 1.135776 0.008771 1.533081 9 1 0 -1.157298 -0.001023 1.531293 10 1 0 -1.373900 1.228647 -1.261670 11 1 0 -1.313596 2.122470 0.326435 12 1 0 1.342231 1.225810 -1.266875 13 1 0 1.395609 -2.123190 0.305295 14 1 0 1.302814 -1.211909 -1.268360 15 1 0 -1.309367 -1.230807 -1.266807 16 1 0 -1.347510 -2.135151 0.313408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5042608 3.5076727 2.3085139 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2695541077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.580544787 A.U. after 13 cycles Convg = 0.7678D-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 -0.002427783 -0.014371829 -0.005159303 2 6 0.003023888 0.022447584 0.011966409 3 6 0.001410177 -0.011215929 -0.007396420 4 6 -0.007757466 0.010268683 -0.001057750 5 6 0.017917966 -0.017995590 0.000125662 6 6 -0.011573924 0.008911492 0.000710538 7 1 0.001043947 -0.001883323 -0.001240092 8 1 -0.002690661 0.008739056 0.003434819 9 1 0.003117501 -0.006859975 -0.001017181 10 1 -0.000073330 0.002696846 0.000256340 11 1 -0.000035783 0.001074010 -0.000224434 12 1 0.000962364 -0.000296995 -0.000914558 13 1 0.000452858 -0.004959284 -0.001475035 14 1 -0.000944067 0.000972563 0.000804258 15 1 -0.000404817 -0.000200356 0.000527904 16 1 -0.002020871 0.002673049 0.000658843 ------------------------------------------------------------------- Cartesian Forces: Max 0.022447584 RMS 0.006944298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011192942 RMS 0.004138856 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 --- -0.20365 0.00528 0.01234 0.01517 0.01786 Eigenvalues --- 0.02030 0.03329 0.04409 0.05275 0.05473 Eigenvalues --- 0.05719 0.05792 0.06363 0.06720 0.07452 Eigenvalues --- 0.07789 0.07843 0.07853 0.07941 0.08472 Eigenvalues --- 0.08574 0.09252 0.13389 0.15377 0.15421 Eigenvalues --- 0.17229 0.17829 0.33186 0.35304 0.35663 Eigenvalues --- 0.36879 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37233 Eigenvalues --- 0.39197 0.509551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 R1 R13 R10 1 0.58662 -0.54291 -0.19690 -0.19480 0.19081 R5 D17 D20 D35 D36 1 0.18787 -0.14762 -0.14730 0.13444 0.13331 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05488 -0.19690 0.00008 -0.20365 2 R2 -0.58521 0.58662 -0.00026 0.00528 3 R3 0.00002 -0.00050 -0.02242 0.01234 4 R4 0.00004 0.00006 0.00090 0.01517 5 R5 -0.05666 0.18787 -0.00035 0.01786 6 R6 0.00009 -0.01767 -0.01320 0.02030 7 R7 0.58271 -0.54291 0.00140 0.03329 8 R8 0.00002 -0.00041 0.00003 0.04409 9 R9 0.00005 -0.00268 -0.00488 0.05275 10 R10 -0.05658 0.19081 0.00061 0.05473 11 R11 0.00005 -0.00204 -0.00946 0.05719 12 R12 0.00002 -0.00001 -0.00048 0.05792 13 R13 0.05475 -0.19480 0.00023 0.06363 14 R14 0.00008 -0.01548 -0.00206 0.06720 15 R15 0.00004 -0.00057 -0.00015 0.07452 16 R16 0.00002 -0.00103 -0.00019 0.07789 17 A1 0.11304 -0.11968 -0.00011 0.07843 18 A2 -0.01973 0.01714 -0.00091 0.07853 19 A3 -0.01133 0.01954 -0.00011 0.07941 20 A4 0.03077 0.01556 -0.00144 0.08472 21 A5 -0.00278 -0.01314 -0.00004 0.08574 22 A6 -0.01900 0.00518 -0.00034 0.09252 23 A7 0.00016 0.02960 0.00049 0.13389 24 A8 0.00069 -0.02603 0.00027 0.15377 25 A9 -0.00128 -0.00252 0.00098 0.15421 26 A10 -0.10982 0.11116 -0.00605 0.17229 27 A11 0.02441 -0.02424 0.00018 0.17829 28 A12 0.00875 -0.02262 0.01062 0.33186 29 A13 -0.03152 0.00991 -0.00062 0.35304 30 A14 -0.00107 -0.00203 -0.00128 0.35663 31 A15 0.01820 0.00340 -0.00049 0.36879 32 A16 -0.10991 0.09112 0.00001 0.37230 33 A17 -0.00069 -0.00054 0.00000 0.37230 34 A18 -0.03176 0.02306 0.00000 0.37230 35 A19 0.01012 -0.02392 0.00000 0.37230 36 A20 0.02253 -0.01873 0.00000 0.37230 37 A21 0.01822 0.00174 0.00000 0.37230 38 A22 0.00002 0.02946 0.00022 0.37230 39 A23 -0.00114 -0.00304 0.00039 0.37231 40 A24 0.00072 -0.02526 0.00046 0.37233 41 A25 0.11288 -0.09732 -0.00004 0.39197 42 A26 -0.00279 -0.01307 -0.02351 0.50955 43 A27 0.03089 -0.00046 0.000001000.00000 44 A28 -0.01305 0.01845 0.000001000.00000 45 A29 -0.01835 0.01476 0.000001000.00000 46 A30 -0.01933 0.00678 0.000001000.00000 47 D1 0.05888 -0.05944 0.000001000.00000 48 D2 0.06086 -0.06320 0.000001000.00000 49 D3 0.16169 -0.11227 0.000001000.00000 50 D4 0.16367 -0.11603 0.000001000.00000 51 D5 -0.00222 0.02269 0.000001000.00000 52 D6 -0.00025 0.01893 0.000001000.00000 53 D7 0.00077 0.00100 0.000001000.00000 54 D8 -0.01006 0.00543 0.000001000.00000 55 D9 0.00323 0.00112 0.000001000.00000 56 D10 -0.00304 0.00226 0.000001000.00000 57 D11 -0.01386 0.00669 0.000001000.00000 58 D12 -0.00057 0.00239 0.000001000.00000 59 D13 0.01036 -0.00375 0.000001000.00000 60 D14 -0.00046 0.00068 0.000001000.00000 61 D15 0.01283 -0.00363 0.000001000.00000 62 D16 0.06444 -0.06966 0.000001000.00000 63 D17 0.16717 -0.14762 0.000001000.00000 64 D18 0.00132 -0.01111 0.000001000.00000 65 D19 0.06275 -0.06935 0.000001000.00000 66 D20 0.16548 -0.14730 0.000001000.00000 67 D21 -0.00037 -0.01079 0.000001000.00000 68 D22 0.00097 0.00090 0.000001000.00000 69 D23 -0.00615 -0.00908 0.000001000.00000 70 D24 0.00615 -0.00282 0.000001000.00000 71 D25 -0.00573 0.00436 0.000001000.00000 72 D26 -0.01285 -0.00563 0.000001000.00000 73 D27 -0.00055 0.00063 0.000001000.00000 74 D28 0.00677 0.00927 0.000001000.00000 75 D29 -0.00035 -0.00071 0.000001000.00000 76 D30 0.01196 0.00555 0.000001000.00000 77 D31 -0.06464 0.05299 0.000001000.00000 78 D32 -0.06297 0.05186 0.000001000.00000 79 D33 -0.00150 0.00422 0.000001000.00000 80 D34 0.00017 0.00308 0.000001000.00000 81 D35 -0.16756 0.13444 0.000001000.00000 82 D36 -0.16589 0.13331 0.000001000.00000 83 D37 -0.05896 0.05032 0.000001000.00000 84 D38 0.00243 -0.01933 0.000001000.00000 85 D39 -0.16146 0.10814 0.000001000.00000 86 D40 -0.06090 0.05462 0.000001000.00000 87 D41 0.00050 -0.01503 0.000001000.00000 88 D42 -0.16339 0.11244 0.000001000.00000 RFO step: Lambda0=3.111380298D-08 Lambda=-2.19448925D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.06248048 RMS(Int)= 0.00195090 Iteration 2 RMS(Cart)= 0.00296023 RMS(Int)= 0.00041124 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00041123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59859 -0.00377 0.00000 0.00232 0.00239 2.60098 R2 4.53759 -0.00011 0.00000 -0.15362 -0.15352 4.38408 R3 2.02486 0.00040 0.00000 0.00088 0.00088 2.02573 R4 2.02846 0.00008 0.00000 0.00029 0.00029 2.02875 R5 2.59616 -0.00245 0.00000 0.00852 0.00855 2.60471 R6 2.03502 -0.00232 0.00000 0.00080 0.00080 2.03583 R7 4.53982 -0.00069 0.00000 -0.19299 -0.19310 4.34673 R8 2.02548 0.00027 0.00000 0.00039 0.00039 2.02587 R9 2.02931 0.00000 0.00000 -0.00008 -0.00008 2.02923 R10 2.59555 -0.00222 0.00000 0.01006 0.01000 2.60556 R11 2.02948 -0.00003 0.00000 -0.00010 -0.00010 2.02939 R12 2.02526 0.00031 0.00000 0.00061 0.00061 2.02587 R13 2.59887 -0.00362 0.00000 0.00272 0.00268 2.60154 R14 2.03398 -0.00179 0.00000 0.00145 0.00145 2.03543 R15 2.02869 0.00008 0.00000 0.00020 0.00020 2.02889 R16 2.02481 0.00043 0.00000 0.00103 0.00103 2.02584 A1 1.62407 0.00564 0.00000 0.05484 0.05438 1.67845 A2 2.11029 -0.00033 0.00000 0.00280 0.00243 2.11272 A3 2.08511 0.00018 0.00000 0.00395 0.00489 2.09000 A4 1.69025 0.00201 0.00000 0.00018 -0.00003 1.69022 A5 1.70753 -0.00804 0.00000 -0.06232 -0.06230 1.64523 A6 2.03354 0.00020 0.00000 -0.00486 -0.00543 2.02811 A7 2.12297 0.00644 0.00000 0.00166 0.00098 2.12395 A8 2.06211 -0.00351 0.00000 -0.00389 -0.00404 2.05808 A9 2.06734 -0.00390 0.00000 -0.00817 -0.00825 2.05909 A10 1.62288 0.00588 0.00000 0.06311 0.06255 1.68543 A11 2.11792 -0.00061 0.00000 -0.00130 -0.00101 2.11691 A12 2.08268 -0.00001 0.00000 0.00148 0.00209 2.08477 A13 1.74350 0.00035 0.00000 -0.02260 -0.02252 1.72097 A14 1.65940 -0.00675 0.00000 -0.03982 -0.03992 1.61948 A15 2.02665 0.00068 0.00000 -0.00126 -0.00209 2.02456 A16 1.62770 0.00570 0.00000 0.05934 0.05857 1.68627 A17 1.67794 -0.00760 0.00000 -0.05030 -0.05031 1.62763 A18 1.71743 0.00147 0.00000 -0.00671 -0.00651 1.71092 A19 2.08489 0.00020 0.00000 0.00197 0.00296 2.08785 A20 2.11635 -0.00076 0.00000 -0.00150 -0.00183 2.11451 A21 2.02714 0.00060 0.00000 -0.00216 -0.00274 2.02439 A22 2.12805 0.00610 0.00000 0.00235 0.00216 2.13021 A23 2.06570 -0.00373 0.00000 -0.00836 -0.00871 2.05699 A24 2.06019 -0.00331 0.00000 -0.00441 -0.00483 2.05535 A25 1.62725 0.00576 0.00000 0.05258 0.05190 1.67914 A26 1.72851 -0.00903 0.00000 -0.07467 -0.07454 1.65397 A27 1.67056 0.00277 0.00000 0.01274 0.01263 1.68319 A28 2.08739 0.00033 0.00000 0.00433 0.00551 2.09290 A29 2.10790 -0.00045 0.00000 0.00293 0.00204 2.10994 A30 2.03214 0.00021 0.00000 -0.00460 -0.00490 2.02723 D1 1.47843 -0.01119 0.00000 -0.10794 -0.10803 1.37039 D2 -1.39506 -0.00641 0.00000 -0.06230 -0.06227 -1.45732 D3 -3.06209 -0.00540 0.00000 -0.07346 -0.07350 -3.13559 D4 0.34761 -0.00062 0.00000 -0.02782 -0.02773 0.31988 D5 -0.28039 -0.00520 0.00000 -0.06840 -0.06848 -0.34886 D6 3.12932 -0.00041 0.00000 -0.02276 -0.02271 3.10661 D7 -0.00409 0.00009 0.00000 -0.00114 -0.00114 -0.00523 D8 -2.10996 -0.00006 0.00000 -0.00512 -0.00410 -2.11406 D9 2.11436 0.00087 0.00000 0.01142 0.01215 2.12652 D10 -2.12704 -0.00083 0.00000 -0.01355 -0.01406 -2.14110 D11 2.05027 -0.00098 0.00000 -0.01753 -0.01702 2.03325 D12 -0.00859 -0.00005 0.00000 -0.00099 -0.00077 -0.00936 D13 2.09565 0.00021 0.00000 0.00447 0.00339 2.09904 D14 -0.01023 0.00006 0.00000 0.00049 0.00043 -0.00980 D15 -2.06908 0.00098 0.00000 0.01704 0.01668 -2.05240 D16 -1.47684 0.01108 0.00000 0.10388 0.10409 -1.37275 D17 3.00014 0.00702 0.00000 0.09066 0.09073 3.09087 D18 0.22526 0.00666 0.00000 0.09431 0.09434 0.31960 D19 1.39587 0.00634 0.00000 0.05874 0.05892 1.45479 D20 -0.41034 0.00228 0.00000 0.04553 0.04556 -0.36477 D21 3.09797 0.00192 0.00000 0.04918 0.04917 -3.13604 D22 0.00212 -0.00013 0.00000 0.00032 0.00038 0.00250 D23 2.09826 0.00000 0.00000 0.00521 0.00446 2.10272 D24 -2.13174 -0.00079 0.00000 -0.00956 -0.00973 -2.14147 D25 2.14087 0.00072 0.00000 0.01023 0.01022 2.15108 D26 -2.04618 0.00084 0.00000 0.01512 0.01430 -2.03188 D27 0.00700 0.00006 0.00000 0.00034 0.00011 0.00711 D28 -2.08887 -0.00015 0.00000 -0.00510 -0.00428 -2.09315 D29 0.00727 -0.00003 0.00000 -0.00021 -0.00020 0.00707 D30 2.06046 -0.00082 0.00000 -0.01498 -0.01439 2.04606 D31 1.46760 -0.01113 0.00000 -0.10047 -0.10074 1.36686 D32 -1.41136 -0.00645 0.00000 -0.05389 -0.05406 -1.46542 D33 -0.25900 -0.00566 0.00000 -0.07698 -0.07706 -0.33606 D34 -3.13796 -0.00099 0.00000 -0.03040 -0.03038 3.11485 D35 -3.03754 -0.00592 0.00000 -0.07118 -0.07138 -3.10892 D36 0.36669 -0.00125 0.00000 -0.02460 -0.02470 0.34198 D37 -1.46642 0.01111 0.00000 0.10473 0.10488 -1.36154 D38 0.31904 0.00408 0.00000 0.04979 0.04989 0.36893 D39 3.09564 0.00442 0.00000 0.05724 0.05738 -3.13017 D40 1.41333 0.00639 0.00000 0.05772 0.05768 1.47101 D41 -3.08439 -0.00065 0.00000 0.00278 0.00269 -3.08170 D42 -0.30779 -0.00031 0.00000 0.01023 0.01018 -0.29761 Item Value Threshold Converged? Maximum Force 0.011193 0.000450 NO RMS Force 0.004139 0.000300 NO Maximum Displacement 0.216499 0.001800 NO RMS Displacement 0.062404 0.001200 NO Predicted change in Energy=-1.142189D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917870 1.285555 -1.909985 2 6 0 -0.258698 0.842946 -1.349442 3 6 0 -0.297942 0.298027 -0.083987 4 6 0 0.491794 -1.781763 -0.668502 5 6 0 0.642938 -1.521884 -2.014128 6 6 0 1.714509 -0.810521 -2.504980 7 1 0 0.935650 1.712716 -2.893010 8 1 0 -1.091124 0.654561 -2.006850 9 1 0 -0.222165 -1.626546 -2.647211 10 1 0 2.615106 -0.731351 -1.925872 11 1 0 1.808139 -0.610241 -3.553964 12 1 0 1.755990 1.513327 -1.278938 13 1 0 -1.224228 -0.002331 0.364408 14 1 0 0.516927 0.475099 0.592567 15 1 0 1.341229 -1.710247 -0.015343 16 1 0 -0.332710 -2.362586 -0.305022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376381 0.000000 3 C 2.405759 1.378351 0.000000 4 C 3.336355 2.813541 2.300189 0.000000 5 C 2.822790 2.616710 2.814742 1.378800 0.000000 6 C 2.319954 2.821837 3.337670 2.410601 1.376677 7 H 1.071971 2.136720 3.378417 4.166153 3.364633 8 H 2.107983 1.077314 2.110369 3.198825 2.782793 9 H 3.213023 2.789969 3.206219 2.109294 1.077103 10 H 2.636053 3.327076 3.596944 2.681939 2.126541 11 H 2.662572 3.353131 4.159479 3.380994 2.135388 12 H 1.073567 2.124465 2.668988 3.581682 3.315403 13 H 3.379364 2.141033 1.072045 2.679181 3.384195 14 H 2.660895 2.123277 1.073820 2.585411 3.286133 15 H 3.569837 3.295206 2.593214 1.073905 2.125614 16 H 4.177175 3.372199 2.670005 1.072044 2.140025 6 7 8 9 10 6 C 0.000000 7 H 2.669066 0.000000 8 H 3.204087 2.452098 0.000000 9 H 2.106379 3.542827 2.523609 0.000000 10 H 1.073643 3.119198 3.957708 3.061341 0.000000 11 H 1.072029 2.567923 3.521223 2.444834 1.821138 12 H 2.627769 1.821523 3.061600 3.955259 2.489013 13 H 4.186016 4.268165 2.464161 3.565396 4.529607 14 H 3.561154 3.722402 3.061862 3.931835 3.492909 15 H 2.673414 4.490228 3.933797 3.062342 2.496221 16 H 3.382281 4.991443 3.546066 2.457605 3.738676 11 12 13 14 15 11 H 0.000000 12 H 3.112556 0.000000 13 H 4.991838 3.725521 0.000000 14 H 4.476484 2.472999 1.819785 0.000000 15 H 3.734951 3.487138 3.105279 2.413455 0.000000 16 H 4.267267 4.509311 2.610315 3.095158 1.819762 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 1.157399 1.204830 -0.199033 2 6 0 1.307371 0.003963 0.456599 3 6 0 1.153982 -1.200924 -0.194992 4 6 0 -1.146193 -1.208615 -0.195850 5 6 0 -1.309327 -0.002885 0.452759 6 6 0 -1.162552 1.201930 -0.196946 7 1 0 1.284418 2.135973 0.316678 8 1 0 1.255369 0.006808 1.532654 9 1 0 -1.268226 -0.000783 1.529075 10 1 0 -1.252772 1.248350 -1.265784 11 1 0 -1.283469 2.128706 0.328135 12 1 0 1.236228 1.241010 -1.269091 13 1 0 1.317300 -2.132061 0.310569 14 1 0 1.206741 -1.231812 -1.267070 15 1 0 -1.206663 -1.247445 -1.267348 16 1 0 -1.292999 -2.138536 0.316961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4888430 3.6211513 2.3472103 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 227.2667886648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.591708393 A.U. after 13 cycles Convg = 0.2262D-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 -0.003709009 -0.012297768 -0.003356844 2 6 0.004590160 0.016240086 0.008957570 3 6 0.002546046 -0.012069183 -0.007947875 4 6 -0.006973162 0.012640257 -0.001498532 5 6 0.014929482 -0.011933521 0.000989849 6 6 -0.011104569 0.006419499 0.002103124 7 1 -0.000209113 -0.000192583 -0.000228526 8 1 -0.001293553 0.006403349 0.002800953 9 1 0.002937714 -0.005185734 -0.000498648 10 1 0.000024671 0.000397809 -0.000075123 11 1 0.000026638 -0.000524071 -0.000210580 12 1 0.000031556 0.000662295 -0.000231368 13 1 -0.000218116 -0.001242026 -0.000967645 14 1 -0.001261928 0.002084709 0.000937440 15 1 0.000325047 -0.001796385 -0.000339918 16 1 -0.000641864 0.000393267 -0.000433879 ------------------------------------------------------------------- Cartesian Forces: Max 0.016240086 RMS 0.005779712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008025097 RMS 0.002949682 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 --- -0.20335 0.00524 0.01388 0.01488 0.01732 Eigenvalues --- 0.01967 0.03478 0.04643 0.05146 0.05527 Eigenvalues --- 0.05862 0.06101 0.06263 0.06526 0.07126 Eigenvalues --- 0.07889 0.07913 0.07977 0.07988 0.08720 Eigenvalues --- 0.08819 0.08852 0.14106 0.15197 0.15228 Eigenvalues --- 0.17502 0.18263 0.32996 0.35233 0.35681 Eigenvalues --- 0.36873 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37233 Eigenvalues --- 0.39221 0.507061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 R1 R13 R10 1 0.58407 -0.55499 -0.19600 -0.19387 0.19068 R5 D20 D17 D36 D35 1 0.18771 -0.14399 -0.14169 0.13063 0.12915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05438 -0.19600 0.00223 -0.20335 2 R2 -0.58818 0.58407 0.00001 0.00524 3 R3 0.00003 -0.00047 -0.01649 0.01388 4 R4 0.00005 0.00006 0.00451 0.01488 5 R5 -0.05646 0.18771 -0.00083 0.01732 6 R6 0.00011 -0.01767 -0.00795 0.01967 7 R7 0.58237 -0.55499 0.00091 0.03478 8 R8 0.00003 -0.00040 0.00007 0.04643 9 R9 0.00006 -0.00269 -0.00180 0.05146 10 R10 -0.05656 0.19068 0.00009 0.05527 11 R11 0.00006 -0.00205 0.00015 0.05862 12 R12 0.00003 0.00001 -0.00552 0.06101 13 R13 0.05447 -0.19387 0.00127 0.06263 14 R14 0.00011 -0.01546 -0.00082 0.06526 15 R15 0.00005 -0.00057 0.00003 0.07126 16 R16 0.00003 -0.00101 -0.00127 0.07889 17 A1 0.11290 -0.11556 -0.00028 0.07913 18 A2 -0.02224 0.01859 0.00001 0.07977 19 A3 -0.00886 0.01756 -0.00008 0.07988 20 A4 0.03110 0.01388 -0.00079 0.08720 21 A5 -0.00455 -0.01450 -0.00029 0.08819 22 A6 -0.01788 0.00480 0.00012 0.08852 23 A7 0.00021 0.02786 0.00022 0.14106 24 A8 0.00113 -0.02551 0.00033 0.15197 25 A9 -0.00202 -0.00167 0.00075 0.15228 26 A10 -0.10836 0.10920 -0.00611 0.17502 27 A11 0.02602 -0.02464 -0.00003 0.18263 28 A12 0.00861 -0.02187 0.00462 0.32996 29 A13 -0.03263 0.01237 -0.00094 0.35233 30 A14 -0.00099 -0.00367 -0.00176 0.35681 31 A15 0.01727 0.00312 -0.00065 0.36873 32 A16 -0.10862 0.08894 -0.00001 0.37230 33 A17 -0.00045 -0.00238 0.00000 0.37230 34 A18 -0.03296 0.02581 0.00000 0.37230 35 A19 0.00908 -0.02304 0.00000 0.37230 36 A20 0.02535 -0.01976 -0.00003 0.37230 37 A21 0.01727 0.00178 -0.00005 0.37230 38 A22 0.00005 0.02775 0.00000 0.37230 39 A23 -0.00194 -0.00229 0.00002 0.37231 40 A24 0.00122 -0.02462 0.00020 0.37233 41 A25 0.11304 -0.09356 -0.00330 0.39221 42 A26 -0.00488 -0.01504 -0.01704 0.50706 43 A27 0.03136 -0.00133 0.000001000.00000 44 A28 -0.00952 0.01612 0.000001000.00000 45 A29 -0.02180 0.01674 0.000001000.00000 46 A30 -0.01803 0.00599 0.000001000.00000 47 D1 0.05611 -0.06143 0.000001000.00000 48 D2 0.05895 -0.06323 0.000001000.00000 49 D3 0.15989 -0.11420 0.000001000.00000 50 D4 0.16273 -0.11600 0.000001000.00000 51 D5 -0.00392 0.02073 0.000001000.00000 52 D6 -0.00107 0.01894 0.000001000.00000 53 D7 0.00033 0.00136 0.000001000.00000 54 D8 -0.00743 0.00275 0.000001000.00000 55 D9 0.00700 -0.00060 0.000001000.00000 56 D10 -0.00694 0.00377 0.000001000.00000 57 D11 -0.01470 0.00515 0.000001000.00000 58 D12 -0.00027 0.00181 0.000001000.00000 59 D13 0.00753 -0.00062 0.000001000.00000 60 D14 -0.00023 0.00077 0.000001000.00000 61 D15 0.01420 -0.00258 0.000001000.00000 62 D16 0.06450 -0.06188 0.000001000.00000 63 D17 0.16772 -0.14169 0.000001000.00000 64 D18 0.00178 -0.00655 0.000001000.00000 65 D19 0.06220 -0.06419 0.000001000.00000 66 D20 0.16542 -0.14399 0.000001000.00000 67 D21 -0.00052 -0.00886 0.000001000.00000 68 D22 0.00054 0.00182 0.000001000.00000 69 D23 -0.00485 -0.01008 0.000001000.00000 70 D24 0.00820 -0.00523 0.000001000.00000 71 D25 -0.00785 0.00707 0.000001000.00000 72 D26 -0.01324 -0.00483 0.000001000.00000 73 D27 -0.00018 0.00002 0.000001000.00000 74 D28 0.00529 0.01117 0.000001000.00000 75 D29 -0.00010 -0.00073 0.000001000.00000 76 D30 0.01296 0.00412 0.000001000.00000 77 D31 -0.06450 0.04567 0.000001000.00000 78 D32 -0.06223 0.04714 0.000001000.00000 79 D33 -0.00174 0.00049 0.000001000.00000 80 D34 0.00053 0.00196 0.000001000.00000 81 D35 -0.16785 0.12915 0.000001000.00000 82 D36 -0.16558 0.13063 0.000001000.00000 83 D37 -0.05601 0.05257 0.000001000.00000 84 D38 0.00421 -0.01795 0.000001000.00000 85 D39 -0.15967 0.10941 0.000001000.00000 86 D40 -0.05881 0.05485 0.000001000.00000 87 D41 0.00140 -0.01567 0.000001000.00000 88 D42 -0.16248 0.11169 0.000001000.00000 RFO step: Lambda0=2.449566814D-05 Lambda=-1.38250925D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.05771577 RMS(Int)= 0.00214273 Iteration 2 RMS(Cart)= 0.00317389 RMS(Int)= 0.00045273 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00045269 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60098 -0.00559 0.00000 -0.00722 -0.00717 2.59381 R2 4.38408 0.00085 0.00000 -0.16916 -0.16907 4.21500 R3 2.02573 0.00013 0.00000 0.00038 0.00038 2.02611 R4 2.02875 0.00003 0.00000 0.00026 0.00026 2.02901 R5 2.60471 -0.00313 0.00000 -0.00166 -0.00165 2.60306 R6 2.03583 -0.00183 0.00000 0.00132 0.00132 2.03715 R7 4.34673 -0.00139 0.00000 -0.18892 -0.18900 4.15773 R8 2.02587 0.00013 0.00000 0.00029 0.00029 2.02616 R9 2.02923 -0.00002 0.00000 -0.00003 -0.00003 2.02919 R10 2.60556 -0.00365 0.00000 -0.00340 -0.00344 2.60211 R11 2.02939 -0.00007 0.00000 -0.00020 -0.00020 2.02919 R12 2.02587 0.00013 0.00000 0.00042 0.00042 2.02629 R13 2.60154 -0.00580 0.00000 -0.00853 -0.00855 2.59300 R14 2.03543 -0.00156 0.00000 0.00133 0.00133 2.03676 R15 2.02889 0.00001 0.00000 0.00013 0.00013 2.02902 R16 2.02584 0.00011 0.00000 0.00040 0.00040 2.02624 A1 1.67845 0.00366 0.00000 0.05948 0.05939 1.73784 A2 2.11272 -0.00061 0.00000 -0.00321 -0.00458 2.10814 A3 2.09000 -0.00003 0.00000 -0.00206 -0.00138 2.08863 A4 1.69022 0.00248 0.00000 0.01982 0.01947 1.70970 A5 1.64523 -0.00504 0.00000 -0.05036 -0.05020 1.59503 A6 2.02811 0.00020 0.00000 -0.00566 -0.00557 2.02254 A7 2.12395 0.00229 0.00000 -0.01493 -0.01552 2.10843 A8 2.05808 -0.00154 0.00000 0.00207 0.00181 2.05989 A9 2.05909 -0.00155 0.00000 -0.00001 -0.00023 2.05886 A10 1.68543 0.00405 0.00000 0.06299 0.06284 1.74827 A11 2.11691 -0.00089 0.00000 -0.00762 -0.00829 2.10861 A12 2.08477 -0.00015 0.00000 -0.00304 -0.00312 2.08165 A13 1.72097 0.00154 0.00000 -0.00102 -0.00103 1.71995 A14 1.61948 -0.00387 0.00000 -0.02197 -0.02190 1.59758 A15 2.02456 0.00036 0.00000 -0.00458 -0.00485 2.01971 A16 1.68627 0.00419 0.00000 0.06180 0.06153 1.74780 A17 1.62763 -0.00435 0.00000 -0.02975 -0.02960 1.59802 A18 1.71092 0.00198 0.00000 0.01067 0.01074 1.72165 A19 2.08785 -0.00007 0.00000 -0.00347 -0.00320 2.08464 A20 2.11451 -0.00105 0.00000 -0.00811 -0.00936 2.10515 A21 2.02439 0.00040 0.00000 -0.00460 -0.00478 2.01962 A22 2.13021 0.00206 0.00000 -0.01520 -0.01533 2.11488 A23 2.05699 -0.00148 0.00000 0.00000 -0.00045 2.05654 A24 2.05535 -0.00136 0.00000 0.00257 0.00208 2.05743 A25 1.67914 0.00390 0.00000 0.05819 0.05794 1.73708 A26 1.65397 -0.00554 0.00000 -0.05958 -0.05934 1.59463 A27 1.68319 0.00272 0.00000 0.02930 0.02902 1.71220 A28 2.09290 0.00005 0.00000 -0.00182 -0.00085 2.09205 A29 2.10994 -0.00075 0.00000 -0.00357 -0.00542 2.10453 A30 2.02723 0.00026 0.00000 -0.00522 -0.00491 2.02233 D1 1.37039 -0.00803 0.00000 -0.11149 -0.11137 1.25902 D2 -1.45732 -0.00482 0.00000 -0.06494 -0.06485 -1.52217 D3 -3.13559 -0.00289 0.00000 -0.05071 -0.05071 3.09689 D4 0.31988 0.00032 0.00000 -0.00416 -0.00418 0.31570 D5 -0.34886 -0.00431 0.00000 -0.08759 -0.08757 -0.43644 D6 3.10661 -0.00110 0.00000 -0.04104 -0.04105 3.06556 D7 -0.00523 0.00009 0.00000 0.00020 0.00018 -0.00504 D8 -2.11406 0.00039 0.00000 0.00315 0.00411 -2.10995 D9 2.12652 0.00066 0.00000 0.01411 0.01557 2.14209 D10 -2.14110 -0.00055 0.00000 -0.01307 -0.01436 -2.15546 D11 2.03325 -0.00025 0.00000 -0.01013 -0.01043 2.02282 D12 -0.00936 0.00001 0.00000 0.00084 0.00103 -0.00832 D13 2.09904 -0.00024 0.00000 -0.00148 -0.00250 2.09654 D14 -0.00980 0.00005 0.00000 0.00146 0.00144 -0.00836 D15 -2.05240 0.00032 0.00000 0.01243 0.01289 -2.03951 D16 -1.37275 0.00779 0.00000 0.10937 0.10931 -1.26344 D17 3.09087 0.00353 0.00000 0.07133 0.07139 -3.12092 D18 0.31960 0.00562 0.00000 0.11996 0.11985 0.43946 D19 1.45479 0.00458 0.00000 0.06314 0.06316 1.51795 D20 -0.36477 0.00032 0.00000 0.02511 0.02525 -0.33953 D21 -3.13604 0.00241 0.00000 0.07373 0.07371 -3.06233 D22 0.00250 -0.00009 0.00000 0.00004 0.00011 0.00261 D23 2.10272 -0.00034 0.00000 -0.00020 -0.00064 2.10208 D24 -2.14147 -0.00048 0.00000 -0.00900 -0.00968 -2.15116 D25 2.15108 0.00037 0.00000 0.00800 0.00856 2.15964 D26 -2.03188 0.00013 0.00000 0.00775 0.00781 -2.02407 D27 0.00711 -0.00001 0.00000 -0.00105 -0.00123 0.00588 D28 -2.09315 0.00019 0.00000 -0.00107 -0.00061 -2.09376 D29 0.00707 -0.00006 0.00000 -0.00132 -0.00135 0.00571 D30 2.04606 -0.00020 0.00000 -0.01012 -0.01040 2.03566 D31 1.36686 -0.00778 0.00000 -0.10689 -0.10686 1.26000 D32 -1.46542 -0.00462 0.00000 -0.06067 -0.06068 -1.52610 D33 -0.33606 -0.00516 0.00000 -0.10792 -0.10785 -0.44391 D34 3.11485 -0.00200 0.00000 -0.06170 -0.06166 3.05318 D35 -3.10892 -0.00296 0.00000 -0.05609 -0.05628 3.11798 D36 0.34198 0.00020 0.00000 -0.00987 -0.01009 0.33189 D37 -1.36154 0.00789 0.00000 0.10860 0.10851 -1.25304 D38 0.36893 0.00375 0.00000 0.07337 0.07339 0.44232 D39 -3.13017 0.00236 0.00000 0.03785 0.03795 -3.09222 D40 1.47101 0.00471 0.00000 0.06199 0.06187 1.53289 D41 -3.08170 0.00057 0.00000 0.02676 0.02676 -3.05494 D42 -0.29761 -0.00082 0.00000 -0.00876 -0.00869 -0.30629 Item Value Threshold Converged? Maximum Force 0.008025 0.000450 NO RMS Force 0.002950 0.000300 NO Maximum Displacement 0.220508 0.001800 NO RMS Displacement 0.057618 0.001200 NO Predicted change in Energy=-7.766628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925063 1.241187 -1.920237 2 6 0 -0.261423 0.877349 -1.333837 3 6 0 -0.279374 0.255482 -0.104849 4 6 0 0.474685 -1.734041 -0.665171 5 6 0 0.662361 -1.550348 -2.016877 6 6 0 1.689442 -0.774602 -2.492407 7 1 0 0.941280 1.688177 -2.894654 8 1 0 -1.127610 0.771249 -1.966748 9 1 0 -0.174339 -1.734936 -2.670737 10 1 0 2.573660 -0.635981 -1.899283 11 1 0 1.800016 -0.601188 -3.544737 12 1 0 1.787368 1.422846 -1.306825 13 1 0 -1.204938 -0.045763 0.344811 14 1 0 0.540082 0.407160 0.572307 15 1 0 1.310712 -1.637325 0.001725 16 1 0 -0.343700 -2.324504 -0.302739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372586 0.000000 3 C 2.391216 1.377480 0.000000 4 C 3.260370 2.794338 2.200175 0.000000 5 C 2.805533 2.685820 2.793516 1.376980 0.000000 6 C 2.230484 2.806617 3.261555 2.394776 1.372154 7 H 1.072171 2.130748 3.365356 4.110947 3.366947 8 H 2.106293 1.078014 2.110021 3.246218 2.931948 9 H 3.260252 2.935799 3.249088 2.107968 1.077809 10 H 2.498414 3.263065 3.486330 2.671042 2.122018 11 H 2.607468 3.365068 4.109814 3.366268 2.128267 12 H 1.073706 2.120339 2.660621 3.478620 3.257253 13 H 3.365054 2.135466 1.072200 2.586790 3.365732 14 H 2.656424 2.120582 1.073804 2.473939 3.248178 15 H 3.482599 3.252525 2.474358 1.073799 2.121951 16 H 4.115849 3.364787 2.588363 1.072267 2.133013 6 7 8 9 10 6 C 0.000000 7 H 2.605154 0.000000 8 H 3.256033 2.445828 0.000000 9 H 2.104215 3.607277 2.772235 0.000000 10 H 1.073711 3.009508 3.960335 3.058487 0.000000 11 H 1.072239 2.530065 3.597864 2.438716 1.818586 12 H 2.498794 1.818644 3.058950 3.959815 2.282111 13 H 4.118064 4.255224 2.452916 3.606795 4.434199 14 H 3.479951 3.717765 3.059503 3.951747 3.366354 15 H 2.666163 4.425433 3.952408 3.058914 2.492300 16 H 3.366082 4.946798 3.600990 2.446158 3.729753 11 12 13 14 15 11 H 0.000000 12 H 3.017470 0.000000 13 H 4.946396 3.720028 0.000000 14 H 4.422019 2.473555 1.817137 0.000000 15 H 3.726981 3.362165 2.996543 2.258175 0.000000 16 H 4.251575 4.426316 2.520657 3.001460 1.817138 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 1.113310 1.196625 -0.192671 2 6 0 1.342856 0.003471 0.445830 3 6 0 1.102654 -1.194566 -0.190142 4 6 0 -1.097514 -1.199678 -0.190844 5 6 0 -1.342957 -0.001448 0.441672 6 6 0 -1.117173 1.195017 -0.191020 7 1 0 1.261462 2.128707 0.316077 8 1 0 1.382248 0.004908 1.523124 9 1 0 -1.389976 -0.001225 1.518455 10 1 0 -1.143594 1.246223 -1.263184 11 1 0 -1.268577 2.122346 0.325540 12 1 0 1.138504 1.238901 -1.265249 13 1 0 1.263987 -2.126517 0.314885 14 1 0 1.131849 -1.234644 -1.262800 15 1 0 -1.126298 -1.246017 -1.263257 16 1 0 -1.256664 -2.129208 0.319453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5470941 3.7255171 2.3970803 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 228.9698846858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.599001328 A.U. after 13 cycles Convg = 0.7398D-08 -V/T = 2.0015 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 -0.000860653 -0.004720152 -0.005156500 2 6 0.002613357 0.008863783 0.003397653 3 6 0.000103579 -0.012438265 -0.001648429 4 6 -0.007739410 0.008628487 0.004574054 5 6 0.007847957 -0.006231339 -0.001235506 6 6 -0.004194586 0.004938275 -0.002290057 7 1 -0.000045583 0.000966770 -0.000039061 8 1 0.000095779 0.004443773 0.002479931 9 1 0.002919751 -0.003574096 0.000083641 10 1 0.000498367 -0.001602708 -0.000750318 11 1 0.000752293 -0.000572380 -0.000458649 12 1 -0.000683472 0.001894772 0.000049506 13 1 -0.000657186 0.000926108 0.000408770 14 1 -0.001566897 0.002624148 0.001159975 15 1 0.000685844 -0.002966277 -0.000566953 16 1 0.000230860 -0.001180899 -0.000008057 ------------------------------------------------------------------- Cartesian Forces: Max 0.012438265 RMS 0.003786788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004382114 RMS 0.001888993 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 --- -0.20286 0.00516 0.01400 0.01424 0.01712 Eigenvalues --- 0.02062 0.03678 0.04828 0.04940 0.05767 Eigenvalues --- 0.05963 0.06050 0.06325 0.06475 0.06699 Eigenvalues --- 0.07893 0.07993 0.08106 0.08138 0.08544 Eigenvalues --- 0.09055 0.09238 0.14959 0.14968 0.14985 Eigenvalues --- 0.17778 0.18642 0.32858 0.35201 0.35664 Eigenvalues --- 0.36853 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37235 Eigenvalues --- 0.39529 0.503371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R2 R7 R1 R13 R10 1 0.57579 -0.57153 -0.19570 -0.19365 0.18940 R5 D20 D17 D36 D35 1 0.18661 -0.14059 -0.13437 0.12807 0.12287 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05412 -0.19570 0.00424 -0.20286 2 R2 -0.58966 0.57579 -0.00008 0.00516 3 R3 0.00003 -0.00049 0.00021 0.01400 4 R4 0.00005 0.00009 -0.00943 0.01424 5 R5 -0.05598 0.18661 -0.00034 0.01712 6 R6 0.00011 -0.01754 -0.00505 0.02062 7 R7 0.58206 -0.57153 -0.00041 0.03678 8 R8 0.00003 -0.00044 0.00004 0.04828 9 R9 0.00005 -0.00270 -0.00052 0.04940 10 R10 -0.05626 0.18940 0.00001 0.05767 11 R11 0.00005 -0.00206 -0.00012 0.05963 12 R12 0.00003 -0.00002 0.00030 0.06050 13 R13 0.05436 -0.19365 -0.00031 0.06325 14 R14 0.00010 -0.01533 -0.00035 0.06475 15 R15 0.00005 -0.00056 0.00000 0.06699 16 R16 0.00003 -0.00102 -0.00047 0.07893 17 A1 0.11291 -0.11017 -0.00034 0.07993 18 A2 -0.02773 0.02186 -0.00009 0.08106 19 A3 -0.00863 0.01724 -0.00001 0.08138 20 A4 0.03147 0.01333 0.00002 0.08544 21 A5 -0.00452 -0.01761 0.00130 0.09055 22 A6 -0.01800 0.00535 0.00008 0.09238 23 A7 0.00009 0.02447 0.00016 0.14959 24 A8 0.00168 -0.02444 0.00008 0.14968 25 A9 -0.00257 -0.00036 0.00021 0.14985 26 A10 -0.10829 0.10956 -0.00144 0.17778 27 A11 0.03022 -0.02772 0.00005 0.18642 28 A12 0.01065 -0.02338 0.00771 0.32858 29 A13 -0.03310 0.01515 0.00031 0.35201 30 A14 -0.00084 -0.00460 -0.00077 0.35664 31 A15 0.01805 0.00121 -0.00052 0.36853 32 A16 -0.10865 0.08906 -0.00002 0.37230 33 A17 -0.00030 -0.00344 0.00000 0.37230 34 A18 -0.03345 0.02897 0.00000 0.37230 35 A19 0.01055 -0.02445 -0.00002 0.37230 36 A20 0.03055 -0.02324 0.00003 0.37230 37 A21 0.01808 0.00006 -0.00003 0.37230 38 A22 -0.00004 0.02440 0.00010 0.37230 39 A23 -0.00257 -0.00112 0.00011 0.37232 40 A24 0.00184 -0.02337 0.00076 0.37235 41 A25 0.11316 -0.08831 0.00744 0.39529 42 A26 -0.00505 -0.01896 -0.00775 0.50337 43 A27 0.03190 -0.00090 0.000001000.00000 44 A28 -0.00848 0.01548 0.000001000.00000 45 A29 -0.02805 0.02017 0.000001000.00000 46 A30 -0.01801 0.00627 0.000001000.00000 47 D1 0.05534 -0.06693 0.000001000.00000 48 D2 0.05832 -0.06554 0.000001000.00000 49 D3 0.15908 -0.11652 0.000001000.00000 50 D4 0.16206 -0.11513 0.000001000.00000 51 D5 -0.00447 0.01520 0.000001000.00000 52 D6 -0.00149 0.01660 0.000001000.00000 53 D7 0.00003 0.00159 0.000001000.00000 54 D8 -0.00462 0.00095 0.000001000.00000 55 D9 0.01142 -0.00209 0.000001000.00000 56 D10 -0.01137 0.00527 0.000001000.00000 57 D11 -0.01601 0.00463 0.000001000.00000 58 D12 0.00002 0.00159 0.000001000.00000 59 D13 0.00461 0.00152 0.000001000.00000 60 D14 -0.00003 0.00088 0.000001000.00000 61 D15 0.01600 -0.00216 0.000001000.00000 62 D16 0.06417 -0.05203 0.000001000.00000 63 D17 0.16664 -0.13437 0.000001000.00000 64 D18 0.00209 0.00115 0.000001000.00000 65 D19 0.06204 -0.05825 0.000001000.00000 66 D20 0.16451 -0.14059 0.000001000.00000 67 D21 -0.00004 -0.00507 0.000001000.00000 68 D22 0.00020 0.00259 0.000001000.00000 69 D23 -0.00384 -0.01111 0.000001000.00000 70 D24 0.01096 -0.00863 0.000001000.00000 71 D25 -0.01066 0.01082 0.000001000.00000 72 D26 -0.01469 -0.00289 0.000001000.00000 73 D27 0.00010 -0.00040 0.000001000.00000 74 D28 0.00409 0.01279 0.000001000.00000 75 D29 0.00005 -0.00092 0.000001000.00000 76 D30 0.01485 0.00157 0.000001000.00000 77 D31 -0.06400 0.03635 0.000001000.00000 78 D32 -0.06191 0.04155 0.000001000.00000 79 D33 -0.00187 -0.00620 0.000001000.00000 80 D34 0.00023 -0.00100 0.000001000.00000 81 D35 -0.16645 0.12287 0.000001000.00000 82 D36 -0.16436 0.12807 0.000001000.00000 83 D37 -0.05512 0.05832 0.000001000.00000 84 D38 0.00475 -0.01325 0.000001000.00000 85 D39 -0.15883 0.11081 0.000001000.00000 86 D40 -0.05808 0.05749 0.000001000.00000 87 D41 0.00180 -0.01408 0.000001000.00000 88 D42 -0.16179 0.10998 0.000001000.00000 RFO step: Lambda0=8.854322318D-05 Lambda=-5.87894500D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04874865 RMS(Int)= 0.00203072 Iteration 2 RMS(Cart)= 0.00277877 RMS(Int)= 0.00070399 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00070398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59381 0.00085 0.00000 0.01816 0.01815 2.61196 R2 4.21500 0.00328 0.00000 -0.17971 -0.17963 4.03537 R3 2.02611 0.00044 0.00000 0.00234 0.00234 2.02845 R4 2.02901 -0.00020 0.00000 -0.00071 -0.00071 2.02830 R5 2.60306 0.00389 0.00000 0.01905 0.01898 2.62204 R6 2.03715 -0.00197 0.00000 -0.00004 -0.00004 2.03711 R7 4.15773 -0.00046 0.00000 -0.16566 -0.16574 3.99199 R8 2.02616 0.00048 0.00000 0.00248 0.00248 2.02865 R9 2.02919 -0.00009 0.00000 -0.00021 -0.00021 2.02899 R10 2.60211 0.00418 0.00000 0.02087 0.02090 2.62301 R11 2.02919 -0.00009 0.00000 -0.00023 -0.00023 2.02896 R12 2.02629 0.00047 0.00000 0.00253 0.00253 2.02882 R13 2.59300 0.00115 0.00000 0.01951 0.01955 2.61255 R14 2.03676 -0.00171 0.00000 0.00008 0.00008 2.03684 R15 2.02902 -0.00021 0.00000 -0.00080 -0.00080 2.02822 R16 2.02624 0.00044 0.00000 0.00240 0.00240 2.02864 A1 1.73784 0.00122 0.00000 0.05589 0.05472 1.79256 A2 2.10814 -0.00021 0.00000 -0.00276 -0.00516 2.10298 A3 2.08863 -0.00037 0.00000 -0.01093 -0.01132 2.07731 A4 1.70970 0.00223 0.00000 0.03622 0.03625 1.74595 A5 1.59503 -0.00163 0.00000 -0.01784 -0.01724 1.57779 A6 2.02254 -0.00014 0.00000 -0.01568 -0.01614 2.00640 A7 2.10843 0.00389 0.00000 0.00144 0.00071 2.10914 A8 2.05989 -0.00210 0.00000 -0.00287 -0.00266 2.05723 A9 2.05886 -0.00206 0.00000 -0.00528 -0.00508 2.05378 A10 1.74827 0.00177 0.00000 0.05193 0.05072 1.79899 A11 2.10861 -0.00061 0.00000 -0.00889 -0.01047 2.09815 A12 2.08165 -0.00044 0.00000 -0.01028 -0.01168 2.06997 A13 1.71995 0.00204 0.00000 0.01969 0.02022 1.74017 A14 1.59758 -0.00094 0.00000 0.01312 0.01362 1.61121 A15 2.01971 -0.00014 0.00000 -0.01590 -0.01692 2.00278 A16 1.74780 0.00169 0.00000 0.05176 0.05066 1.79846 A17 1.59802 -0.00098 0.00000 0.00908 0.00956 1.60759 A18 1.72165 0.00204 0.00000 0.02374 0.02420 1.74586 A19 2.08464 -0.00038 0.00000 -0.01056 -0.01175 2.07289 A20 2.10515 -0.00062 0.00000 -0.00838 -0.01020 2.09496 A21 2.01962 -0.00015 0.00000 -0.01627 -0.01727 2.00235 A22 2.11488 0.00366 0.00000 -0.00160 -0.00204 2.11284 A23 2.05654 -0.00197 0.00000 -0.00492 -0.00494 2.05160 A24 2.05743 -0.00201 0.00000 -0.00282 -0.00286 2.05457 A25 1.73708 0.00121 0.00000 0.05377 0.05260 1.78968 A26 1.59463 -0.00165 0.00000 -0.02259 -0.02196 1.57268 A27 1.71220 0.00219 0.00000 0.04072 0.04062 1.75283 A28 2.09205 -0.00032 0.00000 -0.01144 -0.01163 2.08042 A29 2.10453 -0.00024 0.00000 -0.00147 -0.00401 2.10052 A30 2.02233 -0.00014 0.00000 -0.01565 -0.01598 2.00635 D1 1.25902 -0.00438 0.00000 -0.10168 -0.10209 1.15693 D2 -1.52217 -0.00307 0.00000 -0.07977 -0.07992 -1.60209 D3 3.09689 -0.00094 0.00000 -0.02161 -0.02217 3.07472 D4 0.31570 0.00038 0.00000 0.00031 0.00000 0.31570 D5 -0.43644 -0.00310 0.00000 -0.11134 -0.11111 -0.54755 D6 3.06556 -0.00179 0.00000 -0.08943 -0.08894 2.97661 D7 -0.00504 0.00011 0.00000 0.00068 0.00065 -0.00439 D8 -2.10995 0.00063 0.00000 0.01027 0.01094 -2.09901 D9 2.14209 0.00084 0.00000 0.02605 0.02752 2.16961 D10 -2.15546 -0.00066 0.00000 -0.02253 -0.02397 -2.17943 D11 2.02282 -0.00014 0.00000 -0.01295 -0.01368 2.00914 D12 -0.00832 0.00007 0.00000 0.00284 0.00290 -0.00542 D13 2.09654 -0.00046 0.00000 -0.00712 -0.00781 2.08873 D14 -0.00836 0.00006 0.00000 0.00246 0.00248 -0.00588 D15 -2.03951 0.00027 0.00000 0.01825 0.01906 -2.02045 D16 -1.26344 0.00411 0.00000 0.10510 0.10543 -1.15801 D17 -3.12092 0.00066 0.00000 0.04928 0.04997 -3.07095 D18 0.43946 0.00394 0.00000 0.14848 0.14808 0.58754 D19 1.51795 0.00279 0.00000 0.08368 0.08379 1.60174 D20 -0.33953 -0.00067 0.00000 0.02786 0.02833 -0.31120 D21 -3.06233 0.00262 0.00000 0.12706 0.12644 -2.93590 D22 0.00261 -0.00010 0.00000 -0.00290 -0.00289 -0.00028 D23 2.10208 -0.00048 0.00000 -0.00466 -0.00464 2.09744 D24 -2.15116 -0.00059 0.00000 -0.01703 -0.01756 -2.16872 D25 2.15964 0.00043 0.00000 0.00943 0.00992 2.16957 D26 -2.02407 0.00005 0.00000 0.00768 0.00817 -2.01590 D27 0.00588 -0.00007 0.00000 -0.00469 -0.00475 0.00113 D28 -2.09376 0.00032 0.00000 -0.00230 -0.00234 -2.09610 D29 0.00571 -0.00005 0.00000 -0.00406 -0.00409 0.00162 D30 2.03566 -0.00017 0.00000 -0.01643 -0.01701 2.01865 D31 1.26000 -0.00412 0.00000 -0.10066 -0.10100 1.15900 D32 -1.52610 -0.00268 0.00000 -0.07061 -0.07075 -1.59685 D33 -0.44391 -0.00388 0.00000 -0.13936 -0.13899 -0.58290 D34 3.05318 -0.00244 0.00000 -0.10931 -0.10875 2.94444 D35 3.11798 -0.00074 0.00000 -0.04012 -0.04080 3.07718 D36 0.33189 0.00071 0.00000 -0.01007 -0.01055 0.32134 D37 -1.25304 0.00434 0.00000 0.10048 0.10083 -1.15220 D38 0.44232 0.00305 0.00000 0.10336 0.10313 0.54546 D39 -3.09222 0.00098 0.00000 0.01630 0.01681 -3.07541 D40 1.53289 0.00290 0.00000 0.07001 0.07013 1.60302 D41 -3.05494 0.00161 0.00000 0.07288 0.07243 -2.98251 D42 -0.30629 -0.00046 0.00000 -0.01418 -0.01389 -0.32019 Item Value Threshold Converged? Maximum Force 0.004382 0.000450 NO RMS Force 0.001889 0.000300 NO Maximum Displacement 0.223811 0.001800 NO RMS Displacement 0.048581 0.001200 NO Predicted change in Energy=-3.649267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939051 1.199526 -1.945607 2 6 0 -0.255229 0.904032 -1.315661 3 6 0 -0.273096 0.211404 -0.113507 4 6 0 0.452328 -1.698290 -0.651429 5 6 0 0.685276 -1.572544 -2.013991 6 6 0 1.670653 -0.730163 -2.494339 7 1 0 0.944259 1.681258 -2.904832 8 1 0 -1.151081 0.889685 -1.915084 9 1 0 -0.116102 -1.839662 -2.683471 10 1 0 2.552252 -0.565839 -1.904659 11 1 0 1.801076 -0.595206 -3.551314 12 1 0 1.814503 1.369936 -1.348458 13 1 0 -1.207433 -0.069487 0.334315 14 1 0 0.529603 0.368365 0.582091 15 1 0 1.282630 -1.616944 0.024414 16 1 0 -0.355404 -2.311310 -0.298725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382192 0.000000 3 C 2.408791 1.387526 0.000000 4 C 3.210783 2.777394 2.112470 0.000000 5 C 2.784501 2.739642 2.777190 1.388038 0.000000 6 C 2.135427 2.787274 3.214509 2.412033 1.382500 7 H 1.073409 2.137363 3.381409 4.091597 3.383474 8 H 2.113194 1.077991 2.115798 3.296264 3.073200 9 H 3.300675 3.068895 3.291844 2.114779 1.077850 10 H 2.391779 3.223258 3.434374 2.694942 2.123914 11 H 2.557820 3.387366 4.095281 3.383082 2.136249 12 H 1.073332 2.121776 2.688005 3.428612 3.221223 13 H 3.378733 2.139358 1.073513 2.525767 3.369877 14 H 2.692161 2.122349 1.073695 2.408030 3.245151 15 H 3.454205 3.242858 2.404613 1.073677 2.124593 16 H 4.088252 3.373814 2.530843 1.073604 2.137973 6 7 8 9 10 6 C 0.000000 7 H 2.551687 0.000000 8 H 3.304789 2.448805 0.000000 9 H 2.111693 3.683782 3.018433 0.000000 10 H 1.073286 2.938611 3.979113 3.057660 0.000000 11 H 1.073508 2.516816 3.687463 2.444870 1.810139 12 H 2.396696 1.810123 3.057188 3.976307 2.144961 13 H 4.089151 4.264618 2.446014 3.664909 4.403931 14 H 3.460229 3.748901 3.054891 3.994523 3.338828 15 H 2.698344 4.424151 3.995972 3.055928 2.537338 16 H 3.380186 4.941814 3.673158 2.442690 3.752354 11 12 13 14 15 11 H 0.000000 12 H 2.952039 0.000000 13 H 4.942228 3.746433 0.000000 14 H 4.430592 2.526090 1.808425 0.000000 15 H 3.754805 3.330033 2.948063 2.195337 0.000000 16 H 4.263186 4.400228 2.480416 2.956304 1.808236 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 1.056637 1.212450 -0.183832 2 6 0 1.369879 0.012879 0.427202 3 6 0 1.067010 -1.196318 -0.182175 4 6 0 -1.045380 -1.214617 -0.184106 5 6 0 -1.369664 -0.010427 0.425334 6 6 0 -1.078734 1.197184 -0.181578 7 1 0 1.237564 2.143395 0.318975 8 1 0 1.510930 0.013441 1.495925 9 1 0 -1.507378 -0.013929 1.494345 10 1 0 -1.082324 1.258973 -1.253079 11 1 0 -1.279148 2.121595 0.326081 12 1 0 1.062616 1.268003 -1.255708 13 1 0 1.255519 -2.121173 0.329233 14 1 0 1.111897 -1.257605 -1.253178 15 1 0 -1.083341 -1.278364 -1.255217 16 1 0 -1.224815 -2.141245 0.327546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5229337 3.8275865 2.4146042 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 229.4924389960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602182127 A.U. after 13 cycles Convg = 0.3059D-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 -0.006525815 0.000724509 0.001734776 2 6 0.004194744 0.004303530 0.001578963 3 6 0.000329744 -0.003605389 -0.003940041 4 6 -0.002316291 0.004385336 -0.002259045 5 6 0.006437337 -0.000604715 0.000600147 6 6 -0.004576532 -0.005236709 0.000800880 7 1 -0.000965913 0.000569040 0.000228503 8 1 0.001215121 0.001105751 0.001026824 9 1 0.001838464 -0.000861621 0.000465837 10 1 0.001019340 -0.002553637 -0.000416525 11 1 -0.000427516 -0.000688080 -0.000133049 12 1 -0.000619001 0.002100408 0.000754975 13 1 -0.000757895 0.002001341 -0.000059188 14 1 -0.000210363 0.001115520 0.000720200 15 1 0.000898110 -0.001479639 -0.000218518 16 1 0.000466466 -0.001275645 -0.000884740 ------------------------------------------------------------------- Cartesian Forces: Max 0.006525815 RMS 0.002369387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007315572 RMS 0.001538327 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 --- -0.20181 0.00516 0.01304 0.01561 0.01707 Eigenvalues --- 0.02038 0.03835 0.04672 0.04965 0.05745 Eigenvalues --- 0.06118 0.06162 0.06348 0.06363 0.06660 Eigenvalues --- 0.07750 0.08023 0.08187 0.08246 0.08562 Eigenvalues --- 0.09381 0.09724 0.14835 0.14866 0.15747 Eigenvalues --- 0.18024 0.19083 0.32551 0.35158 0.35658 Eigenvalues --- 0.36890 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37232 0.37235 Eigenvalues --- 0.39595 0.500591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.59315 -0.56245 0.19301 0.19064 -0.19042 R5 D20 D17 D36 D3 1 -0.18747 0.13459 0.12612 -0.12405 0.11658 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05421 0.19301 -0.00550 -0.20181 2 R2 -0.59005 -0.56245 -0.00003 0.00516 3 R3 0.00002 0.00034 0.00010 0.01304 4 R4 0.00002 0.00000 -0.00211 0.01561 5 R5 -0.05489 -0.18747 0.00032 0.01707 6 R6 0.00005 0.01741 -0.00121 0.02038 7 R7 0.58551 0.59315 0.00003 0.03835 8 R8 0.00002 0.00028 -0.00016 0.04672 9 R9 0.00002 0.00278 -0.00007 0.04965 10 R10 -0.05515 -0.19042 0.00199 0.05745 11 R11 0.00002 0.00214 0.00031 0.06118 12 R12 0.00002 -0.00015 -0.00039 0.06162 13 R13 0.05441 0.19064 0.00082 0.06348 14 R14 0.00005 0.01520 0.00104 0.06363 15 R15 0.00002 0.00064 -0.00320 0.06660 16 R16 0.00002 0.00086 0.00064 0.07750 17 A1 0.11147 0.10388 0.00145 0.08023 18 A2 -0.03574 -0.02694 -0.00048 0.08187 19 A3 -0.01172 -0.01863 0.00011 0.08246 20 A4 0.03312 -0.01422 0.00016 0.08562 21 A5 -0.00327 0.01902 0.00188 0.09381 22 A6 -0.01987 -0.00594 0.00057 0.09724 23 A7 0.00033 -0.02207 0.00014 0.14835 24 A8 0.00277 0.02411 0.00006 0.14866 25 A9 -0.00348 -0.00098 -0.00032 0.15747 26 A10 -0.10922 -0.11079 -0.00314 0.18024 27 A11 0.03648 0.03308 -0.00005 0.19083 28 A12 0.01545 0.02831 0.00060 0.32551 29 A13 -0.03446 -0.02013 -0.00085 0.35158 30 A14 0.00089 0.00333 -0.00217 0.35658 31 A15 0.02103 0.00384 -0.00069 0.36890 32 A16 -0.10948 -0.09001 -0.00003 0.37230 33 A17 0.00129 0.00202 0.00000 0.37230 34 A18 -0.03472 -0.03389 -0.00001 0.37230 35 A19 0.01504 0.02911 0.00002 0.37230 36 A20 0.03716 0.02828 0.00002 0.37230 37 A21 0.02101 0.00491 -0.00006 0.37230 38 A22 -0.00009 -0.02207 -0.00031 0.37231 39 A23 -0.00342 0.00012 0.00065 0.37232 40 A24 0.00310 0.02298 0.00016 0.37235 41 A25 0.11146 0.08182 0.00419 0.39595 42 A26 -0.00362 0.02137 -0.01071 0.50059 43 A27 0.03345 -0.00082 0.000001000.00000 44 A28 -0.01120 -0.01658 0.000001000.00000 45 A29 -0.03612 -0.02478 0.000001000.00000 46 A30 -0.01976 -0.00669 0.000001000.00000 47 D1 0.05509 0.07298 0.000001000.00000 48 D2 0.05694 0.06982 0.000001000.00000 49 D3 0.15904 0.11658 0.000001000.00000 50 D4 0.16090 0.11343 0.000001000.00000 51 D5 -0.00328 -0.00519 0.000001000.00000 52 D6 -0.00142 -0.00834 0.000001000.00000 53 D7 -0.00021 -0.00196 0.000001000.00000 54 D8 -0.00228 -0.00104 0.000001000.00000 55 D9 0.01563 0.00149 0.000001000.00000 56 D10 -0.01570 -0.00547 0.000001000.00000 57 D11 -0.01776 -0.00455 0.000001000.00000 58 D12 0.00015 -0.00202 0.000001000.00000 59 D13 0.00217 -0.00189 0.000001000.00000 60 D14 0.00010 -0.00097 0.000001000.00000 61 D15 0.01802 0.00156 0.000001000.00000 62 D16 0.05957 0.03845 0.000001000.00000 63 D17 0.16240 0.12612 0.000001000.00000 64 D18 0.00081 -0.01408 0.000001000.00000 65 D19 0.05904 0.04692 0.000001000.00000 66 D20 0.16187 0.13459 0.000001000.00000 67 D21 0.00028 -0.00561 0.000001000.00000 68 D22 0.00004 -0.00297 0.000001000.00000 69 D23 -0.00334 0.01198 0.000001000.00000 70 D24 0.01407 0.01319 0.000001000.00000 71 D25 -0.01385 -0.01544 0.000001000.00000 72 D26 -0.01723 -0.00049 0.000001000.00000 73 D27 0.00019 0.00071 0.000001000.00000 74 D28 0.00346 -0.01337 0.000001000.00000 75 D29 0.00008 0.00158 0.000001000.00000 76 D30 0.01750 0.00279 0.000001000.00000 77 D31 -0.05942 -0.02377 0.000001000.00000 78 D32 -0.05891 -0.03197 0.000001000.00000 79 D33 -0.00054 0.01799 0.000001000.00000 80 D34 -0.00002 0.00979 0.000001000.00000 81 D35 -0.16210 -0.11585 0.000001000.00000 82 D36 -0.16158 -0.12405 0.000001000.00000 83 D37 -0.05488 -0.06498 0.000001000.00000 84 D38 0.00348 0.00382 0.000001000.00000 85 D39 -0.15881 -0.11049 0.000001000.00000 86 D40 -0.05679 -0.06165 0.000001000.00000 87 D41 0.00158 0.00714 0.000001000.00000 88 D42 -0.16072 -0.10716 0.000001000.00000 RFO step: Lambda0=1.499215246D-04 Lambda=-1.01526935D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01402859 RMS(Int)= 0.00023288 Iteration 2 RMS(Cart)= 0.00021071 RMS(Int)= 0.00016620 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61196 -0.00603 0.00000 -0.00564 -0.00564 2.60633 R2 4.03537 0.00732 0.00000 -0.02680 -0.02680 4.00857 R3 2.02845 0.00005 0.00000 0.00036 0.00036 2.02881 R4 2.02830 0.00025 0.00000 0.00087 0.00087 2.02918 R5 2.62204 -0.00219 0.00000 -0.00903 -0.00904 2.61300 R6 2.03711 -0.00160 0.00000 0.00040 0.00040 2.03750 R7 3.99199 0.00187 0.00000 0.00500 0.00500 3.99699 R8 2.02865 0.00011 0.00000 0.00061 0.00061 2.02926 R9 2.02899 0.00047 0.00000 0.00179 0.00179 2.03078 R10 2.62301 -0.00284 0.00000 -0.01141 -0.01140 2.61161 R11 2.02896 0.00044 0.00000 0.00168 0.00168 2.03063 R12 2.02882 0.00009 0.00000 0.00055 0.00055 2.02936 R13 2.61255 -0.00639 0.00000 -0.00718 -0.00717 2.60537 R14 2.03684 -0.00144 0.00000 0.00009 0.00009 2.03693 R15 2.02822 0.00022 0.00000 0.00079 0.00079 2.02900 R16 2.02864 -0.00001 0.00000 0.00022 0.00022 2.02886 A1 1.79256 -0.00001 0.00000 0.01538 0.01543 1.80799 A2 2.10298 -0.00064 0.00000 -0.01124 -0.01166 2.09132 A3 2.07731 -0.00041 0.00000 -0.00737 -0.00794 2.06937 A4 1.74595 0.00144 0.00000 0.01361 0.01371 1.75966 A5 1.57779 0.00049 0.00000 0.02427 0.02433 1.60212 A6 2.00640 0.00019 0.00000 -0.00573 -0.00630 2.00010 A7 2.10914 0.00075 0.00000 -0.00930 -0.00934 2.09980 A8 2.05723 -0.00054 0.00000 0.00209 0.00205 2.05928 A9 2.05378 -0.00042 0.00000 0.00250 0.00247 2.05625 A10 1.79899 0.00089 0.00000 0.00949 0.00952 1.80851 A11 2.09815 -0.00113 0.00000 -0.01286 -0.01300 2.08515 A12 2.06997 -0.00012 0.00000 0.00024 -0.00002 2.06995 A13 1.74017 0.00150 0.00000 0.00757 0.00765 1.74782 A14 1.61121 -0.00015 0.00000 0.01727 0.01722 1.62842 A15 2.00278 0.00016 0.00000 -0.00396 -0.00419 1.99859 A16 1.79846 0.00092 0.00000 0.00985 0.00990 1.80836 A17 1.60759 0.00012 0.00000 0.02017 0.02012 1.62770 A18 1.74586 0.00117 0.00000 0.00440 0.00446 1.75032 A19 2.07289 -0.00025 0.00000 -0.00241 -0.00271 2.07019 A20 2.09496 -0.00101 0.00000 -0.01052 -0.01065 2.08430 A21 2.00235 0.00018 0.00000 -0.00379 -0.00401 1.99834 A22 2.11284 0.00075 0.00000 -0.01115 -0.01118 2.10166 A23 2.05160 -0.00043 0.00000 0.00358 0.00356 2.05517 A24 2.05457 -0.00052 0.00000 0.00342 0.00338 2.05795 A25 1.78968 0.00031 0.00000 0.01577 0.01583 1.80551 A26 1.57268 0.00079 0.00000 0.02727 0.02736 1.60003 A27 1.75283 0.00095 0.00000 0.01188 0.01196 1.76479 A28 2.08042 -0.00055 0.00000 -0.00936 -0.01001 2.07041 A29 2.10052 -0.00058 0.00000 -0.00986 -0.01028 2.09024 A30 2.00635 0.00022 0.00000 -0.00585 -0.00645 1.99990 D1 1.15693 -0.00177 0.00000 -0.02013 -0.02011 1.13682 D2 -1.60209 -0.00106 0.00000 -0.00704 -0.00702 -1.60911 D3 3.07472 -0.00027 0.00000 0.00262 0.00246 3.07718 D4 0.31570 0.00044 0.00000 0.01571 0.01556 0.33125 D5 -0.54755 -0.00222 0.00000 -0.05569 -0.05553 -0.60308 D6 2.97661 -0.00151 0.00000 -0.04259 -0.04244 2.93418 D7 -0.00439 0.00004 0.00000 0.00070 0.00072 -0.00368 D8 -2.09901 0.00036 0.00000 0.00128 0.00117 -2.09784 D9 2.16961 -0.00011 0.00000 0.00060 0.00052 2.17013 D10 -2.17943 0.00017 0.00000 0.00186 0.00194 -2.17749 D11 2.00914 0.00049 0.00000 0.00243 0.00240 2.01154 D12 -0.00542 0.00002 0.00000 0.00176 0.00175 -0.00368 D13 2.08873 -0.00026 0.00000 0.00161 0.00171 2.09045 D14 -0.00588 0.00007 0.00000 0.00219 0.00217 -0.00371 D15 -2.02045 -0.00040 0.00000 0.00151 0.00152 -2.01893 D16 -1.15801 0.00129 0.00000 0.02394 0.02393 -1.13408 D17 -3.07095 -0.00070 0.00000 0.01371 0.01379 -3.05717 D18 0.58754 0.00159 0.00000 0.05016 0.05012 0.63766 D19 1.60174 0.00055 0.00000 0.01079 0.01078 1.61252 D20 -0.31120 -0.00143 0.00000 0.00056 0.00063 -0.31057 D21 -2.93590 0.00086 0.00000 0.03701 0.03697 -2.89893 D22 -0.00028 -0.00004 0.00000 -0.00242 -0.00244 -0.00272 D23 2.09744 -0.00010 0.00000 0.00265 0.00271 2.10015 D24 -2.16872 0.00026 0.00000 0.00363 0.00367 -2.16505 D25 2.16957 -0.00034 0.00000 -0.00995 -0.01001 2.15956 D26 -2.01590 -0.00041 0.00000 -0.00488 -0.00485 -2.02076 D27 0.00113 -0.00005 0.00000 -0.00390 -0.00390 -0.00277 D28 -2.09610 -0.00003 0.00000 -0.00944 -0.00950 -2.10560 D29 0.00162 -0.00009 0.00000 -0.00436 -0.00434 -0.00272 D30 2.01865 0.00027 0.00000 -0.00338 -0.00339 2.01526 D31 1.15900 -0.00123 0.00000 -0.01984 -0.01985 1.13915 D32 -1.59685 -0.00053 0.00000 -0.00875 -0.00876 -1.60561 D33 -0.58290 -0.00184 0.00000 -0.04887 -0.04883 -0.63173 D34 2.94444 -0.00114 0.00000 -0.03778 -0.03774 2.90670 D35 3.07718 0.00040 0.00000 -0.01228 -0.01235 3.06484 D36 0.32134 0.00111 0.00000 -0.00119 -0.00126 0.32008 D37 -1.15220 0.00152 0.00000 0.01755 0.01754 -1.13466 D38 0.54546 0.00247 0.00000 0.05637 0.05618 0.60164 D39 -3.07541 0.00038 0.00000 -0.00390 -0.00376 -3.07917 D40 1.60302 0.00084 0.00000 0.00647 0.00647 1.60948 D41 -2.98251 0.00179 0.00000 0.04529 0.04511 -2.93740 D42 -0.32019 -0.00030 0.00000 -0.01498 -0.01483 -0.33502 Item Value Threshold Converged? Maximum Force 0.007316 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.049205 0.001800 NO RMS Displacement 0.014073 0.001200 NO Predicted change in Energy=-4.415887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937063 1.190541 -1.943798 2 6 0 -0.256956 0.916984 -1.309999 3 6 0 -0.269828 0.215527 -0.118459 4 6 0 0.458485 -1.695626 -0.657692 5 6 0 0.691989 -1.583565 -2.015209 6 6 0 1.663189 -0.726809 -2.488034 7 1 0 0.934614 1.683341 -2.897609 8 1 0 -1.156587 0.915723 -1.904287 9 1 0 -0.103664 -1.863901 -2.686186 10 1 0 2.555017 -0.588923 -1.906255 11 1 0 1.796889 -0.604773 -3.546290 12 1 0 1.804828 1.385604 -1.342160 13 1 0 -1.209529 -0.057977 0.323452 14 1 0 0.521966 0.386520 0.587711 15 1 0 1.294229 -1.634573 0.014985 16 1 0 -0.348420 -2.313330 -0.310427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379208 0.000000 3 C 2.395642 1.382742 0.000000 4 C 3.195789 2.786233 2.115116 0.000000 5 C 2.785825 2.765965 2.785584 1.382004 0.000000 6 C 2.121246 2.788688 3.199912 2.395845 1.378704 7 H 1.073599 2.127827 3.365834 4.081832 3.392664 8 H 2.111979 1.078201 2.113244 3.313850 3.110623 9 H 3.311173 3.106559 3.308300 2.111661 1.077896 10 H 2.405343 3.245068 3.438473 2.679392 2.114724 11 H 2.555472 3.396325 4.085858 3.365306 2.126745 12 H 1.073794 2.114614 2.677820 3.431488 3.241507 13 H 3.362600 2.127465 1.073838 2.535115 3.378242 14 H 2.688363 2.118824 1.074640 2.427013 3.268843 15 H 3.456250 3.266833 2.426303 1.074565 2.118250 16 H 4.074000 3.382667 2.537349 1.073893 2.126332 6 7 8 9 10 6 C 0.000000 7 H 2.550960 0.000000 8 H 3.315088 2.439067 0.000000 9 H 2.110453 3.702114 3.073487 0.000000 10 H 1.073702 2.961701 4.004992 3.049990 0.000000 11 H 1.073626 2.529777 3.705550 2.436654 1.806855 12 H 2.407359 1.807026 3.050697 4.001003 2.186262 13 H 4.074838 4.243204 2.431814 3.679975 4.407414 14 H 3.464405 3.741588 3.050845 4.021717 3.362239 15 H 2.687987 4.429569 4.024191 3.050085 2.524704 16 H 3.362379 4.930828 3.690570 2.430251 3.734995 11 12 13 14 15 11 H 0.000000 12 H 2.969824 0.000000 13 H 4.930764 3.734239 0.000000 14 H 4.438249 2.523551 1.807065 0.000000 15 H 3.741101 3.350227 2.974829 2.238129 0.000000 16 H 4.241736 4.402619 2.495982 2.975468 1.806903 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 1.050799 1.204756 -0.183050 2 6 0 1.383681 0.011597 0.423394 3 6 0 1.066744 -1.190832 -0.181330 4 6 0 -1.048324 -1.204964 -0.183588 5 6 0 -1.382207 -0.009130 0.423404 6 6 0 -1.070399 1.190776 -0.179775 7 1 0 1.247022 2.132527 0.320291 8 1 0 1.539667 0.012480 1.490252 9 1 0 -1.533714 -0.013061 1.490592 10 1 0 -1.103843 1.251912 -1.251213 11 1 0 -1.282671 2.113101 0.327109 12 1 0 1.082391 1.262342 -1.254834 13 1 0 1.261446 -2.110618 0.337529 14 1 0 1.130249 -1.260753 -1.251811 15 1 0 -1.107847 -1.272787 -1.254357 16 1 0 -1.234467 -2.128358 0.332106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709356 3.8018202 2.4153640 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 229.7007782022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602439069 A.U. after 11 cycles Convg = 0.9958D-08 -V/T = 2.0015 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 -0.001076852 0.004404990 -0.002080032 2 6 0.001083213 -0.000435698 -0.000005337 3 6 -0.003057309 -0.001774481 0.001608449 4 6 -0.003091957 -0.001704260 0.002235659 5 6 0.000421884 0.000797169 0.000091435 6 6 0.001754572 -0.002167175 -0.003755850 7 1 -0.000007525 0.000111469 -0.000426312 8 1 0.001397508 0.000455510 0.000893249 9 1 0.001442759 -0.000192868 0.000601030 10 1 0.000499054 0.000014099 0.000189518 11 1 -0.000114354 0.000432299 -0.000393481 12 1 0.000467279 0.000037214 0.000137415 13 1 -0.000333647 0.000847450 0.000677164 14 1 0.000619277 -0.001236523 -0.000365472 15 1 -0.000242637 0.001161165 0.000346844 16 1 0.000238735 -0.000750362 0.000245722 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404990 RMS 0.001396094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004145349 RMS 0.001121406 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 --- -0.19681 0.00499 0.00631 0.01282 0.01714 Eigenvalues --- 0.02048 0.03945 0.04617 0.05070 0.05789 Eigenvalues --- 0.06104 0.06262 0.06387 0.06408 0.06950 Eigenvalues --- 0.07723 0.08012 0.08187 0.08227 0.08536 Eigenvalues --- 0.09659 0.09860 0.14753 0.14780 0.15932 Eigenvalues --- 0.18657 0.19107 0.32925 0.35210 0.35689 Eigenvalues --- 0.36890 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37246 Eigenvalues --- 0.41172 0.496311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.60259 -0.55261 0.19777 0.19630 -0.18521 R5 D20 D36 D17 A10 1 -0.18348 0.13358 -0.12382 0.11895 -0.11659 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05466 0.19777 -0.00270 -0.19681 2 R2 -0.58743 -0.55261 -0.00028 0.00499 3 R3 0.00000 0.00084 -0.00080 0.00631 4 R4 0.00000 0.00053 -0.00002 0.01282 5 R5 -0.05452 -0.18348 0.00000 0.01714 6 R6 -0.00001 0.01506 0.00004 0.02048 7 R7 0.58802 0.60259 0.00005 0.03945 8 R8 0.00000 0.00061 0.00095 0.04617 9 R9 0.00000 0.00246 -0.00004 0.05070 10 R10 -0.05462 -0.18521 0.00039 0.05789 11 R11 0.00000 0.00195 0.00009 0.06104 12 R12 0.00000 0.00015 0.00014 0.06262 13 R13 0.05471 0.19630 0.00041 0.06387 14 R14 -0.00001 0.01329 -0.00028 0.06408 15 R15 0.00000 0.00129 -0.00072 0.06950 16 R16 0.00000 0.00138 0.00017 0.07723 17 A1 0.11065 0.09725 -0.00017 0.08012 18 A2 -0.03904 -0.02457 0.00055 0.08187 19 A3 -0.01547 -0.01859 -0.00004 0.08227 20 A4 0.03406 -0.01739 -0.00038 0.08536 21 A5 -0.00149 0.00960 -0.00083 0.09659 22 A6 -0.02174 -0.00466 0.00057 0.09860 23 A7 0.00038 -0.01083 -0.00021 0.14753 24 A8 0.00312 0.02003 -0.00005 0.14780 25 A9 -0.00341 -0.00558 -0.00001 0.15932 26 A10 -0.11095 -0.11659 0.00254 0.18657 27 A11 0.03820 0.04031 -0.00032 0.19107 28 A12 0.01772 0.03123 0.00474 0.32925 29 A13 -0.03490 -0.02187 0.00053 0.35210 30 A14 0.00209 -0.00695 0.00072 0.35689 31 A15 0.02261 0.00740 -0.00003 0.36890 32 A16 -0.11111 -0.09617 0.00037 0.37229 33 A17 0.00220 -0.00921 0.00001 0.37230 34 A18 -0.03495 -0.03485 0.00000 0.37230 35 A19 0.01755 0.03319 0.00000 0.37230 36 A20 0.03861 0.03448 0.00002 0.37230 37 A21 0.02265 0.00848 0.00000 0.37230 38 A22 -0.00013 -0.01049 -0.00004 0.37230 39 A23 -0.00321 -0.00466 -0.00008 0.37234 40 A24 0.00341 0.01835 0.00087 0.37246 41 A25 0.11054 0.07487 0.00782 0.41172 42 A26 -0.00150 0.01168 -0.00270 0.49631 43 A27 0.03418 -0.00432 0.000001000.00000 44 A28 -0.01533 -0.01563 0.000001000.00000 45 A29 -0.03921 -0.02256 0.000001000.00000 46 A30 -0.02175 -0.00544 0.000001000.00000 47 D1 0.05798 0.08075 0.000001000.00000 48 D2 0.05850 0.07177 0.000001000.00000 49 D3 0.16012 0.11610 0.000001000.00000 50 D4 0.16064 0.10712 0.000001000.00000 51 D5 -0.00071 0.01790 0.000001000.00000 52 D6 -0.00019 0.00892 0.000001000.00000 53 D7 -0.00022 -0.00222 0.000001000.00000 54 D8 -0.00279 -0.00221 0.000001000.00000 55 D9 0.01559 0.00122 0.000001000.00000 56 D10 -0.01572 -0.00648 0.000001000.00000 57 D11 -0.01829 -0.00647 0.000001000.00000 58 D12 0.00009 -0.00305 0.000001000.00000 59 D13 0.00263 -0.00169 0.000001000.00000 60 D14 0.00007 -0.00167 0.000001000.00000 61 D15 0.01844 0.00175 0.000001000.00000 62 D16 0.05728 0.03003 0.000001000.00000 63 D17 0.15941 0.11895 0.000001000.00000 64 D18 -0.00109 -0.03770 0.000001000.00000 65 D19 0.05819 0.04466 0.000001000.00000 66 D20 0.16033 0.13358 0.000001000.00000 67 D21 -0.00017 -0.02307 0.000001000.00000 68 D22 0.00009 -0.00219 0.000001000.00000 69 D23 -0.00397 0.00969 0.000001000.00000 70 D24 0.01455 0.01106 0.000001000.00000 71 D25 -0.01438 -0.01111 0.000001000.00000 72 D26 -0.01844 0.00077 0.000001000.00000 73 D27 0.00008 0.00213 0.000001000.00000 74 D28 0.00409 -0.00836 0.000001000.00000 75 D29 0.00002 0.00352 0.000001000.00000 76 D30 0.01854 0.00489 0.000001000.00000 77 D31 -0.05722 -0.01717 0.000001000.00000 78 D32 -0.05815 -0.03027 0.000001000.00000 79 D33 0.00117 0.04020 0.000001000.00000 80 D34 0.00024 0.02711 0.000001000.00000 81 D35 -0.15930 -0.11073 0.000001000.00000 82 D36 -0.16023 -0.12382 0.000001000.00000 83 D37 -0.05795 -0.07210 0.000001000.00000 84 D38 0.00073 -0.01903 0.000001000.00000 85 D39 -0.16002 -0.10886 0.000001000.00000 86 D40 -0.05848 -0.06410 0.000001000.00000 87 D41 0.00020 -0.01103 0.000001000.00000 88 D42 -0.16055 -0.10086 0.000001000.00000 RFO step: Lambda0=3.705042652D-05 Lambda=-4.31510157D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01645236 RMS(Int)= 0.00018446 Iteration 2 RMS(Cart)= 0.00018762 RMS(Int)= 0.00007787 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60633 0.00205 0.00000 0.01351 0.01348 2.61980 R2 4.00857 0.00275 0.00000 -0.05393 -0.05397 3.95460 R3 2.02881 0.00043 0.00000 0.00200 0.00200 2.03081 R4 2.02918 0.00046 0.00000 0.00214 0.00214 2.03131 R5 2.61300 0.00283 0.00000 0.00632 0.00632 2.61932 R6 2.03750 -0.00166 0.00000 -0.00372 -0.00372 2.03379 R7 3.99699 -0.00015 0.00000 -0.02320 -0.02316 3.97383 R8 2.02926 0.00035 0.00000 0.00176 0.00176 2.03102 R9 2.03078 0.00002 0.00000 0.00063 0.00063 2.03141 R10 2.61161 0.00328 0.00000 0.00786 0.00788 2.61949 R11 2.03063 0.00009 0.00000 0.00089 0.00089 2.03152 R12 2.02936 0.00033 0.00000 0.00164 0.00164 2.03101 R13 2.60537 0.00250 0.00000 0.01554 0.01555 2.62093 R14 2.03693 -0.00139 0.00000 -0.00305 -0.00305 2.03387 R15 2.02900 0.00052 0.00000 0.00236 0.00236 2.03136 R16 2.02886 0.00042 0.00000 0.00196 0.00196 2.03082 A1 1.80799 -0.00093 0.00000 0.00773 0.00750 1.81548 A2 2.09132 0.00015 0.00000 -0.00587 -0.00599 2.08533 A3 2.06937 0.00013 0.00000 -0.00252 -0.00264 2.06673 A4 1.75966 0.00094 0.00000 0.01224 0.01240 1.77206 A5 1.60212 -0.00041 0.00000 0.01041 0.01044 1.61256 A6 2.00010 -0.00007 0.00000 -0.00734 -0.00754 1.99255 A7 2.09980 0.00415 0.00000 0.02030 0.02019 2.11999 A8 2.05928 -0.00196 0.00000 -0.00990 -0.00984 2.04944 A9 2.05625 -0.00199 0.00000 -0.00931 -0.00928 2.04697 A10 1.80851 -0.00022 0.00000 0.00364 0.00343 1.81193 A11 2.08515 -0.00003 0.00000 -0.00200 -0.00204 2.08311 A12 2.06995 0.00023 0.00000 0.00187 0.00189 2.07184 A13 1.74782 0.00110 0.00000 0.01296 0.01304 1.76086 A14 1.62842 -0.00121 0.00000 -0.01059 -0.01051 1.61791 A15 1.99859 -0.00004 0.00000 -0.00337 -0.00334 1.99525 A16 1.80836 -0.00053 0.00000 0.00243 0.00226 1.81062 A17 1.62770 -0.00105 0.00000 -0.00820 -0.00813 1.61958 A18 1.75032 0.00106 0.00000 0.00894 0.00897 1.75929 A19 2.07019 0.00028 0.00000 -0.00079 -0.00079 2.06940 A20 2.08430 0.00006 0.00000 0.00178 0.00178 2.08609 A21 1.99834 -0.00007 0.00000 -0.00306 -0.00305 1.99529 A22 2.10166 0.00399 0.00000 0.01639 0.01627 2.11794 A23 2.05517 -0.00192 0.00000 -0.00684 -0.00682 2.04835 A24 2.05795 -0.00190 0.00000 -0.00718 -0.00713 2.05083 A25 1.80551 -0.00082 0.00000 0.00913 0.00895 1.81447 A26 1.60003 -0.00029 0.00000 0.01269 0.01272 1.61275 A27 1.76479 0.00066 0.00000 0.00877 0.00890 1.77369 A28 2.07041 0.00012 0.00000 -0.00466 -0.00483 2.06558 A29 2.09024 0.00018 0.00000 -0.00383 -0.00394 2.08630 A30 1.99990 -0.00006 0.00000 -0.00746 -0.00765 1.99225 D1 1.13682 -0.00107 0.00000 -0.02045 -0.02056 1.11626 D2 -1.60911 -0.00112 0.00000 -0.02122 -0.02126 -1.63037 D3 3.07718 -0.00048 0.00000 -0.00251 -0.00266 3.07452 D4 0.33125 -0.00053 0.00000 -0.00328 -0.00336 0.32789 D5 -0.60308 -0.00007 0.00000 -0.03655 -0.03653 -0.63961 D6 2.93418 -0.00012 0.00000 -0.03732 -0.03723 2.89694 D7 -0.00368 0.00006 0.00000 -0.00054 -0.00053 -0.00421 D8 -2.09784 0.00017 0.00000 -0.00096 -0.00096 -2.09879 D9 2.17013 0.00022 0.00000 0.00265 0.00267 2.17280 D10 -2.17749 -0.00014 0.00000 -0.00235 -0.00236 -2.17985 D11 2.01154 -0.00003 0.00000 -0.00277 -0.00278 2.00876 D12 -0.00368 0.00002 0.00000 0.00084 0.00084 -0.00284 D13 2.09045 -0.00009 0.00000 0.00129 0.00127 2.09171 D14 -0.00371 0.00002 0.00000 0.00086 0.00084 -0.00287 D15 -2.01893 0.00006 0.00000 0.00447 0.00447 -2.01446 D16 -1.13408 0.00073 0.00000 0.02569 0.02573 -1.10836 D17 -3.05717 -0.00046 0.00000 0.00805 0.00812 -3.04905 D18 0.63766 -0.00077 0.00000 0.01593 0.01593 0.65359 D19 1.61252 0.00078 0.00000 0.02631 0.02629 1.63881 D20 -0.31057 -0.00041 0.00000 0.00867 0.00869 -0.30188 D21 -2.89893 -0.00072 0.00000 0.01655 0.01649 -2.88243 D22 -0.00272 -0.00006 0.00000 -0.00543 -0.00542 -0.00814 D23 2.10015 -0.00021 0.00000 -0.00833 -0.00833 2.09182 D24 -2.16505 -0.00036 0.00000 -0.01201 -0.01203 -2.17707 D25 2.15956 0.00028 0.00000 -0.00091 -0.00086 2.15869 D26 -2.02076 0.00013 0.00000 -0.00381 -0.00377 -2.02453 D27 -0.00277 -0.00002 0.00000 -0.00748 -0.00747 -0.01024 D28 -2.10560 0.00013 0.00000 -0.00482 -0.00481 -2.11041 D29 -0.00272 -0.00002 0.00000 -0.00772 -0.00772 -0.01044 D30 2.01526 -0.00017 0.00000 -0.01139 -0.01141 2.00385 D31 1.13915 -0.00085 0.00000 -0.02024 -0.02024 1.11891 D32 -1.60561 -0.00084 0.00000 -0.02502 -0.02499 -1.63060 D33 -0.63173 0.00063 0.00000 -0.01164 -0.01163 -0.64335 D34 2.90670 0.00064 0.00000 -0.01643 -0.01638 2.89032 D35 3.06484 0.00012 0.00000 -0.00664 -0.00668 3.05816 D36 0.32008 0.00013 0.00000 -0.01143 -0.01143 0.30865 D37 -1.13466 0.00102 0.00000 0.01983 0.01994 -1.11472 D38 0.60164 0.00023 0.00000 0.03875 0.03872 0.64036 D39 -3.07917 0.00069 0.00000 0.00425 0.00437 -3.07480 D40 1.60948 0.00101 0.00000 0.02471 0.02478 1.63426 D41 -2.93740 0.00022 0.00000 0.04364 0.04356 -2.89384 D42 -0.33502 0.00068 0.00000 0.00913 0.00921 -0.32581 Item Value Threshold Converged? Maximum Force 0.004145 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.050381 0.001800 NO RMS Displacement 0.016438 0.001200 NO Predicted change in Energy=-2.021770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947458 1.182377 -1.956076 2 6 0 -0.246009 0.917359 -1.302362 3 6 0 -0.277298 0.204427 -0.114094 4 6 0 0.449738 -1.694940 -0.648743 5 6 0 0.699138 -1.581517 -2.007573 6 6 0 1.661717 -0.709606 -2.494193 7 1 0 0.929900 1.683682 -2.906485 8 1 0 -1.147844 0.937709 -1.889355 9 1 0 -0.084190 -1.883284 -2.681155 10 1 0 2.565762 -0.579393 -1.927392 11 1 0 1.788574 -0.599346 -3.555631 12 1 0 1.819405 1.392706 -1.363679 13 1 0 -1.225735 -0.055818 0.319345 14 1 0 0.509060 0.359859 0.602184 15 1 0 1.278005 -1.627921 0.033299 16 1 0 -0.354395 -2.321530 -0.308348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386340 0.000000 3 C 2.418535 1.386085 0.000000 4 C 3.199343 2.781257 2.102862 0.000000 5 C 2.775504 2.763152 2.779979 1.386176 0.000000 6 C 2.092686 2.776129 3.203140 2.417739 1.386934 7 H 1.074659 2.131483 3.382745 4.091826 3.394528 8 H 2.110593 1.076234 2.108815 3.319974 3.125990 9 H 3.314862 3.125837 3.314458 2.109798 1.076280 10 H 2.392397 3.246072 3.461995 2.712369 2.120134 11 H 2.537831 3.393691 4.093660 3.382722 2.132608 12 H 1.074925 2.120294 2.714706 3.452633 3.242776 13 H 3.381336 2.129993 1.074769 2.535967 3.383406 14 H 2.722760 2.123259 1.074976 2.406354 3.258205 15 H 3.458995 3.253469 2.407943 1.075034 2.121886 16 H 4.084996 3.389722 2.534588 1.074762 2.131881 6 7 8 9 10 6 C 0.000000 7 H 2.536409 0.000000 8 H 3.312568 2.430648 0.000000 9 H 2.112029 3.715158 3.117099 0.000000 10 H 1.074950 2.959083 4.011722 3.048038 0.000000 11 H 1.074663 2.524070 3.709658 2.433197 1.804324 12 H 2.392205 1.804477 3.047609 4.011424 2.182657 13 H 4.084215 4.251893 2.423121 3.694016 4.438176 14 H 3.472740 3.773641 3.047458 4.020441 3.392782 15 H 2.716387 4.441872 4.020422 3.047793 2.569443 16 H 3.382444 4.943830 3.708339 2.428020 3.766121 11 12 13 14 15 11 H 0.000000 12 H 2.962073 0.000000 13 H 4.939323 3.768775 0.000000 14 H 4.454734 2.578447 1.806184 0.000000 15 H 3.768165 3.371772 2.970192 2.205941 0.000000 16 H 4.254772 4.431103 2.507326 2.960485 1.806252 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 1.038007 1.215151 -0.180160 2 6 0 1.382193 0.009768 0.411895 3 6 0 1.059192 -1.203287 -0.175810 4 6 0 -1.043633 -1.214370 -0.181606 5 6 0 -1.380893 -0.009144 0.414356 6 6 0 -1.054638 1.203335 -0.174745 7 1 0 1.248971 2.135614 0.332806 8 1 0 1.560196 0.011832 1.473305 9 1 0 -1.556791 -0.014470 1.476151 10 1 0 -1.102930 1.279771 -1.245886 11 1 0 -1.275032 2.119598 0.341771 12 1 0 1.079700 1.289021 -1.251733 13 1 0 1.265599 -2.116201 0.352501 14 1 0 1.113226 -1.289202 -1.245984 15 1 0 -1.092705 -1.289643 -1.252878 16 1 0 -1.241603 -2.135039 0.336360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5190725 3.8431736 2.4086104 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 229.4729830260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602440720 A.U. after 12 cycles Convg = 0.3140D-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 -0.001894427 0.002160782 0.002146387 2 6 0.000668841 -0.000226691 0.002452463 3 6 -0.000991421 0.005029531 -0.001915400 4 6 0.002040461 -0.002804055 -0.004416096 5 6 0.001274561 -0.000576455 0.002418125 6 6 -0.000201029 -0.003755707 0.000843277 7 1 -0.000521055 -0.000326160 0.000116962 8 1 0.000073123 -0.000368128 -0.000404297 9 1 -0.000171691 0.000459092 -0.000109542 10 1 -0.000260223 0.000261654 0.000193916 11 1 -0.000696204 -0.000179129 0.000165371 12 1 -0.000022782 -0.000370052 0.000052895 13 1 0.000141013 0.000716536 -0.000183888 14 1 0.000555801 -0.001053315 -0.000723540 15 1 -0.000421331 0.001223495 0.000014677 16 1 0.000426364 -0.000191398 -0.000651307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005029531 RMS 0.001514841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004321990 RMS 0.000961933 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19871 0.00452 0.00743 0.01277 0.01705 Eigenvalues --- 0.02037 0.03914 0.04650 0.05092 0.05749 Eigenvalues --- 0.06084 0.06271 0.06422 0.06471 0.06990 Eigenvalues --- 0.07720 0.08020 0.08204 0.08243 0.08565 Eigenvalues --- 0.09692 0.09936 0.14821 0.14842 0.16016 Eigenvalues --- 0.19273 0.19310 0.32899 0.35182 0.35731 Eigenvalues --- 0.36944 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37237 0.37253 Eigenvalues --- 0.42071 0.498351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.59986 -0.56169 0.19584 0.19380 -0.18918 R5 D20 D36 D17 D3 1 -0.18720 0.13267 -0.12403 0.11976 0.11223 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05474 0.19584 0.00099 -0.19871 2 R2 -0.58677 -0.56169 0.00011 0.00452 3 R3 -0.00003 0.00084 0.00039 0.00743 4 R4 -0.00003 0.00088 -0.00014 0.01277 5 R5 -0.05417 -0.18720 0.00006 0.01705 6 R6 -0.00003 0.01538 0.00006 0.02037 7 R7 0.59119 0.59986 -0.00007 0.03914 8 R8 -0.00003 0.00038 0.00146 0.04650 9 R9 -0.00003 0.00230 -0.00004 0.05092 10 R10 -0.05394 -0.18918 -0.00051 0.05749 11 R11 -0.00003 0.00182 -0.00001 0.06084 12 R12 -0.00003 -0.00016 0.00008 0.06271 13 R13 0.05466 0.19380 0.00001 0.06422 14 R14 -0.00003 0.01347 -0.00007 0.06471 15 R15 -0.00003 0.00164 0.00050 0.06990 16 R16 -0.00003 0.00133 -0.00030 0.07720 17 A1 0.10967 0.10113 -0.00045 0.08020 18 A2 -0.04125 -0.02919 0.00068 0.08204 19 A3 -0.01723 -0.02054 0.00000 0.08243 20 A4 0.03581 -0.01286 -0.00009 0.08565 21 A5 -0.00171 0.01219 -0.00001 0.09692 22 A6 -0.02268 -0.00706 0.00060 0.09936 23 A7 0.00044 -0.01070 0.00026 0.14821 24 A8 0.00387 0.01960 0.00002 0.14842 25 A9 -0.00390 -0.00591 0.00001 0.16016 26 A10 -0.11180 -0.11206 0.00204 0.19273 27 A11 0.03957 0.03882 -0.00298 0.19310 28 A12 0.01719 0.03161 -0.00032 0.32899 29 A13 -0.03582 -0.01881 -0.00051 0.35182 30 A14 0.00400 -0.00998 0.00091 0.35731 31 A15 0.02280 0.00706 0.00045 0.36944 32 A16 -0.11172 -0.09171 -0.00003 0.37230 33 A17 0.00376 -0.01203 0.00000 0.37230 34 A18 -0.03559 -0.03244 0.00000 0.37230 35 A19 0.01708 0.03290 -0.00001 0.37230 36 A20 0.03950 0.03349 0.00000 0.37230 37 A21 0.02280 0.00815 -0.00002 0.37230 38 A22 -0.00033 -0.01165 -0.00006 0.37232 39 A23 -0.00343 -0.00407 0.00034 0.37237 40 A24 0.00415 0.01865 -0.00037 0.37253 41 A25 0.10944 0.07953 0.00463 0.42071 42 A26 -0.00134 0.01511 -0.00634 0.49835 43 A27 0.03560 -0.00116 0.000001000.00000 44 A28 -0.01755 -0.01853 0.000001000.00000 45 A29 -0.04098 -0.02622 0.000001000.00000 46 A30 -0.02275 -0.00779 0.000001000.00000 47 D1 0.05791 0.07089 0.000001000.00000 48 D2 0.05760 0.06348 0.000001000.00000 49 D3 0.16028 0.11223 0.000001000.00000 50 D4 0.15997 0.10482 0.000001000.00000 51 D5 0.00058 0.00327 0.000001000.00000 52 D6 0.00027 -0.00414 0.000001000.00000 53 D7 -0.00034 -0.00262 0.000001000.00000 54 D8 -0.00255 -0.00318 0.000001000.00000 55 D9 0.01612 0.00128 0.000001000.00000 56 D10 -0.01648 -0.00694 0.000001000.00000 57 D11 -0.01869 -0.00750 0.000001000.00000 58 D12 -0.00001 -0.00304 0.000001000.00000 59 D13 0.00221 -0.00082 0.000001000.00000 60 D14 0.00000 -0.00139 0.000001000.00000 61 D15 0.01868 0.00308 0.000001000.00000 62 D16 0.05340 0.03678 0.000001000.00000 63 D17 0.15701 0.11976 0.000001000.00000 64 D18 -0.00337 -0.03171 0.000001000.00000 65 D19 0.05539 0.04969 0.000001000.00000 66 D20 0.15900 0.13267 0.000001000.00000 67 D21 -0.00138 -0.01881 0.000001000.00000 68 D22 0.00023 -0.00374 0.000001000.00000 69 D23 -0.00298 0.00871 0.000001000.00000 70 D24 0.01620 0.00958 0.000001000.00000 71 D25 -0.01603 -0.01365 0.000001000.00000 72 D26 -0.01924 -0.00121 0.000001000.00000 73 D27 -0.00006 -0.00034 0.000001000.00000 74 D28 0.00322 -0.01144 0.000001000.00000 75 D29 0.00001 0.00101 0.000001000.00000 76 D30 0.01919 0.00188 0.000001000.00000 77 D31 -0.05344 -0.02283 0.000001000.00000 78 D32 -0.05547 -0.03538 0.000001000.00000 79 D33 0.00327 0.03506 0.000001000.00000 80 D34 0.00124 0.02251 0.000001000.00000 81 D35 -0.15715 -0.11148 0.000001000.00000 82 D36 -0.15918 -0.12403 0.000001000.00000 83 D37 -0.05819 -0.06316 0.000001000.00000 84 D38 -0.00085 -0.00439 0.000001000.00000 85 D39 -0.16048 -0.10538 0.000001000.00000 86 D40 -0.05780 -0.05548 0.000001000.00000 87 D41 -0.00045 0.00329 0.000001000.00000 88 D42 -0.16008 -0.09770 0.000001000.00000 RFO step: Lambda0=4.955616681D-06 Lambda=-2.95961753D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00665840 RMS(Int)= 0.00003387 Iteration 2 RMS(Cart)= 0.00003456 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61980 -0.00237 0.00000 -0.00575 -0.00575 2.61405 R2 3.95460 0.00261 0.00000 0.02927 0.02927 3.98387 R3 2.03081 -0.00025 0.00000 -0.00084 -0.00084 2.02997 R4 2.03131 -0.00006 0.00000 -0.00053 -0.00053 2.03078 R5 2.61932 -0.00402 0.00000 -0.00501 -0.00501 2.61431 R6 2.03379 0.00015 0.00000 0.00161 0.00161 2.03540 R7 3.97383 0.00349 0.00000 0.02112 0.02113 3.99496 R8 2.03102 -0.00037 0.00000 -0.00097 -0.00097 2.03005 R9 2.03141 -0.00023 0.00000 -0.00054 -0.00054 2.03087 R10 2.61949 -0.00432 0.00000 -0.00576 -0.00576 2.61373 R11 2.03152 -0.00024 0.00000 -0.00059 -0.00059 2.03093 R12 2.03101 -0.00041 0.00000 -0.00099 -0.00099 2.03002 R13 2.62093 -0.00281 0.00000 -0.00675 -0.00675 2.61418 R14 2.03387 0.00006 0.00000 0.00127 0.00127 2.03514 R15 2.03136 -0.00008 0.00000 -0.00060 -0.00060 2.03076 R16 2.03082 -0.00026 0.00000 -0.00084 -0.00084 2.02998 A1 1.81548 0.00043 0.00000 -0.00367 -0.00370 1.81178 A2 2.08533 -0.00040 0.00000 0.00117 0.00112 2.08645 A3 2.06673 0.00011 0.00000 0.00314 0.00312 2.06985 A4 1.77206 0.00009 0.00000 -0.00793 -0.00791 1.76415 A5 1.61256 -0.00055 0.00000 -0.00319 -0.00318 1.60939 A6 1.99255 0.00031 0.00000 0.00396 0.00392 1.99647 A7 2.11999 -0.00112 0.00000 -0.00702 -0.00704 2.11295 A8 2.04944 0.00042 0.00000 0.00270 0.00271 2.05215 A9 2.04697 0.00056 0.00000 0.00398 0.00398 2.05095 A10 1.81193 0.00048 0.00000 -0.00204 -0.00207 1.80986 A11 2.08311 -0.00038 0.00000 0.00217 0.00216 2.08527 A12 2.07184 0.00020 0.00000 0.00066 0.00064 2.07248 A13 1.76086 0.00043 0.00000 -0.00364 -0.00362 1.75724 A14 1.61791 -0.00112 0.00000 -0.00507 -0.00506 1.61286 A15 1.99525 0.00029 0.00000 0.00291 0.00288 1.99813 A16 1.81062 0.00059 0.00000 -0.00206 -0.00209 1.80853 A17 1.61958 -0.00116 0.00000 -0.00581 -0.00580 1.61378 A18 1.75929 0.00039 0.00000 -0.00250 -0.00248 1.75681 A19 2.06940 0.00020 0.00000 0.00133 0.00131 2.07072 A20 2.08609 -0.00044 0.00000 0.00126 0.00125 2.08734 A21 1.99529 0.00032 0.00000 0.00295 0.00293 1.99822 A22 2.11794 -0.00111 0.00000 -0.00595 -0.00597 2.11197 A23 2.04835 0.00056 0.00000 0.00322 0.00322 2.05157 A24 2.05083 0.00039 0.00000 0.00188 0.00189 2.05272 A25 1.81447 0.00070 0.00000 -0.00346 -0.00349 1.81097 A26 1.61275 -0.00066 0.00000 -0.00443 -0.00442 1.60834 A27 1.77369 -0.00003 0.00000 -0.00720 -0.00719 1.76650 A28 2.06558 0.00011 0.00000 0.00413 0.00410 2.06968 A29 2.08630 -0.00047 0.00000 0.00026 0.00022 2.08651 A30 1.99225 0.00036 0.00000 0.00410 0.00405 1.99630 D1 1.11626 -0.00051 0.00000 0.00948 0.00946 1.12572 D2 -1.63037 -0.00022 0.00000 0.00949 0.00948 -1.62090 D3 3.07452 -0.00028 0.00000 -0.00248 -0.00250 3.07202 D4 0.32789 0.00000 0.00000 -0.00248 -0.00249 0.32540 D5 -0.63961 -0.00015 0.00000 0.01435 0.01436 -0.62525 D6 2.89694 0.00013 0.00000 0.01436 0.01437 2.91132 D7 -0.00421 0.00000 0.00000 -0.00032 -0.00032 -0.00454 D8 -2.09879 -0.00004 0.00000 -0.00261 -0.00260 -2.10139 D9 2.17280 -0.00024 0.00000 -0.00471 -0.00470 2.16810 D10 -2.17985 0.00022 0.00000 0.00344 0.00343 -2.17642 D11 2.00876 0.00017 0.00000 0.00115 0.00115 2.00991 D12 -0.00284 -0.00003 0.00000 -0.00094 -0.00094 -0.00378 D13 2.09171 0.00002 0.00000 0.00127 0.00126 2.09297 D14 -0.00287 -0.00002 0.00000 -0.00102 -0.00102 -0.00389 D15 -2.01446 -0.00022 0.00000 -0.00311 -0.00311 -2.01758 D16 -1.10836 0.00048 0.00000 -0.01060 -0.01059 -1.11895 D17 -3.04905 -0.00020 0.00000 -0.00569 -0.00568 -3.05472 D18 0.65359 -0.00050 0.00000 -0.01765 -0.01765 0.63593 D19 1.63881 0.00017 0.00000 -0.01087 -0.01088 1.62793 D20 -0.30188 -0.00051 0.00000 -0.00597 -0.00596 -0.30784 D21 -2.88243 -0.00081 0.00000 -0.01792 -0.01794 -2.90037 D22 -0.00814 0.00003 0.00000 0.00100 0.00100 -0.00715 D23 2.09182 -0.00001 0.00000 0.00017 0.00017 2.09199 D24 -2.17707 0.00011 0.00000 0.00149 0.00149 -2.17558 D25 2.15869 -0.00002 0.00000 0.00102 0.00102 2.15971 D26 -2.02453 -0.00006 0.00000 0.00020 0.00020 -2.02433 D27 -0.01024 0.00006 0.00000 0.00151 0.00151 -0.00872 D28 -2.11041 0.00007 0.00000 0.00230 0.00230 -2.10811 D29 -0.01044 0.00004 0.00000 0.00147 0.00147 -0.00897 D30 2.00385 0.00015 0.00000 0.00279 0.00279 2.00664 D31 1.11891 -0.00057 0.00000 0.00943 0.00942 1.12834 D32 -1.63060 -0.00021 0.00000 0.01132 0.01133 -1.61928 D33 -0.64335 0.00039 0.00000 0.01712 0.01713 -0.62622 D34 2.89032 0.00074 0.00000 0.01902 0.01903 2.90935 D35 3.05816 0.00013 0.00000 0.00548 0.00547 3.06363 D36 0.30865 0.00048 0.00000 0.00737 0.00737 0.31601 D37 -1.11472 0.00050 0.00000 -0.00907 -0.00905 -1.12378 D38 0.64036 0.00017 0.00000 -0.01495 -0.01496 0.62540 D39 -3.07480 0.00028 0.00000 0.00230 0.00232 -3.07247 D40 1.63426 0.00019 0.00000 -0.01068 -0.01067 1.62359 D41 -2.89384 -0.00015 0.00000 -0.01656 -0.01657 -2.91041 D42 -0.32581 -0.00004 0.00000 0.00069 0.00070 -0.32511 Item Value Threshold Converged? Maximum Force 0.004322 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.018189 0.001800 NO RMS Displacement 0.006665 0.001200 NO Predicted change in Energy=-1.463554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943472 1.187428 -1.949203 2 6 0 -0.250551 0.918568 -1.304588 3 6 0 -0.276540 0.211301 -0.115896 4 6 0 0.453929 -1.698293 -0.653518 5 6 0 0.696710 -1.584017 -2.010369 6 6 0 1.663035 -0.718632 -2.491014 7 1 0 0.931011 1.682054 -2.902685 8 1 0 -1.150382 0.930090 -1.896442 9 1 0 -0.091598 -1.875640 -2.683683 10 1 0 2.563745 -0.585468 -1.920206 11 1 0 1.788559 -0.600878 -3.551353 12 1 0 1.814358 1.392880 -1.354054 13 1 0 -1.221496 -0.052858 0.321489 14 1 0 0.515596 0.364464 0.594049 15 1 0 1.283000 -1.623663 0.026263 16 1 0 -0.349563 -2.322574 -0.309047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383295 0.000000 3 C 2.408790 1.383435 0.000000 4 C 3.200911 2.787139 2.114041 0.000000 5 C 2.783081 2.767374 2.785571 1.383128 0.000000 6 C 2.108173 2.783854 3.204358 2.407916 1.383364 7 H 1.074215 2.129064 3.374535 4.088166 3.393868 8 H 2.110269 1.077088 2.109645 3.320703 3.121772 9 H 3.315602 3.120059 3.314069 2.109649 1.076952 10 H 2.401934 3.249827 3.457976 2.700778 2.119210 11 H 2.545407 3.393323 4.089821 3.373871 2.129162 12 H 1.074642 2.119262 2.702040 3.449183 3.246814 13 H 3.373639 2.128504 1.074257 2.542664 3.385486 14 H 2.707116 2.121046 1.074691 2.411470 3.257663 15 H 3.452532 3.253595 2.412357 1.074724 2.119711 16 H 4.084381 3.392036 2.542275 1.074238 2.129472 6 7 8 9 10 6 C 0.000000 7 H 2.543349 0.000000 8 H 3.314682 2.431085 0.000000 9 H 2.110574 3.708217 3.100467 0.000000 10 H 1.074632 2.961881 4.011512 3.049309 0.000000 11 H 1.074217 2.523477 3.704049 2.431637 1.806043 12 H 2.402928 1.806151 3.049270 4.010462 2.189970 13 H 4.083374 4.247176 2.427027 3.691919 4.431357 14 H 3.465159 3.759755 3.049256 4.016251 3.379166 15 H 2.701886 4.430620 4.017436 3.049069 2.550863 16 H 3.374042 4.940028 3.706880 2.430061 3.755095 11 12 13 14 15 11 H 0.000000 12 H 2.967131 0.000000 13 H 4.935551 3.756862 0.000000 14 H 4.442598 2.557250 1.807190 0.000000 15 H 3.755132 3.359635 2.971041 2.205433 0.000000 16 H 4.248336 4.424838 2.511862 2.963824 1.807255 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 1.047673 1.208618 -0.181906 2 6 0 1.384347 0.007545 0.416074 3 6 0 1.062788 -1.200120 -0.177253 4 6 0 -1.051231 -1.208081 -0.182554 5 6 0 -1.382988 -0.007019 0.417804 6 6 0 -1.060475 1.199810 -0.176540 7 1 0 1.251535 2.130721 0.330056 8 1 0 1.552485 0.010028 1.479955 9 1 0 -1.547909 -0.010985 1.482046 10 1 0 -1.103842 1.273192 -1.247786 11 1 0 -1.271891 2.117809 0.339720 12 1 0 1.086115 1.278174 -1.253605 13 1 0 1.264060 -2.116407 0.346135 14 1 0 1.110959 -1.278949 -1.247966 15 1 0 -1.094466 -1.277646 -1.254152 16 1 0 -1.247723 -2.130451 0.331851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5422770 3.8161345 2.4078136 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 229.4941479052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602626985 A.U. after 11 cycles Convg = 0.5279D-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 -0.000729144 0.002226783 -0.000268122 2 6 0.000524754 -0.000738105 0.001337020 3 6 -0.001796574 0.002369957 -0.000146380 4 6 0.000096680 -0.002471997 -0.001421685 5 6 0.000405191 0.000092292 0.001553875 6 6 0.000668867 -0.001649384 -0.001234953 7 1 -0.000190631 0.000055535 -0.000000811 8 1 0.000547905 0.000081048 0.000276213 9 1 0.000523516 0.000005071 0.000233890 10 1 -0.000138774 0.000090510 0.000139957 11 1 -0.000185795 -0.000059681 -0.000055404 12 1 0.000000943 -0.000259092 0.000046487 13 1 -0.000046832 0.000578242 0.000160572 14 1 0.000352601 -0.000689696 -0.000437391 15 1 -0.000257830 0.000689566 0.000043372 16 1 0.000225125 -0.000321047 -0.000226640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471997 RMS 0.000857183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002197425 RMS 0.000470330 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19973 0.00395 0.00848 0.01296 0.01713 Eigenvalues --- 0.01926 0.03232 0.03921 0.05070 0.05832 Eigenvalues --- 0.06110 0.06255 0.06391 0.06424 0.06814 Eigenvalues --- 0.07721 0.07960 0.08113 0.08246 0.08550 Eigenvalues --- 0.09618 0.09784 0.14795 0.14819 0.15968 Eigenvalues --- 0.19149 0.19287 0.32081 0.35217 0.35470 Eigenvalues --- 0.36902 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37234 0.37256 Eigenvalues --- 0.42781 0.472001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.61161 -0.54860 0.19678 0.19496 -0.19052 R5 D20 D36 D17 A10 1 -0.18875 0.13045 -0.12169 0.11584 -0.11413 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05470 0.19678 0.00055 -0.19973 2 R2 -0.58716 -0.54860 -0.00016 0.00395 3 R3 -0.00001 0.00089 0.00048 0.00848 4 R4 -0.00002 0.00081 -0.00026 0.01296 5 R5 -0.05436 -0.18875 0.00014 0.01713 6 R6 -0.00002 0.01449 0.00062 0.01926 7 R7 0.58976 0.61161 -0.00131 0.03232 8 R8 -0.00001 0.00019 0.00009 0.03921 9 R9 -0.00002 0.00178 -0.00001 0.05070 10 R10 -0.05420 -0.19052 -0.00003 0.05832 11 R11 -0.00002 0.00133 0.00002 0.06110 12 R12 -0.00001 -0.00041 -0.00002 0.06255 13 R13 0.05469 0.19496 0.00010 0.06391 14 R14 -0.00002 0.01268 -0.00005 0.06424 15 R15 -0.00002 0.00154 -0.00031 0.06814 16 R16 -0.00001 0.00139 -0.00008 0.07721 17 A1 0.11017 0.09858 -0.00027 0.07960 18 A2 -0.04001 -0.02832 0.00022 0.08113 19 A3 -0.01651 -0.01794 0.00000 0.08246 20 A4 0.03530 -0.01601 -0.00008 0.08550 21 A5 -0.00189 0.01141 -0.00022 0.09618 22 A6 -0.02222 -0.00533 0.00034 0.09784 23 A7 0.00040 -0.00627 0.00010 0.14795 24 A8 0.00358 0.01689 0.00002 0.14819 25 A9 -0.00373 -0.00678 0.00000 0.15968 26 A10 -0.11148 -0.11413 0.00066 0.19149 27 A11 0.03893 0.04031 0.00064 0.19287 28 A12 0.01658 0.03207 0.00205 0.32081 29 A13 -0.03524 -0.01574 -0.00006 0.35217 30 A14 0.00326 -0.02020 0.00088 0.35470 31 A15 0.02230 0.00818 0.00027 0.36902 32 A16 -0.11143 -0.09431 -0.00014 0.37224 33 A17 0.00312 -0.02192 -0.00001 0.37230 34 A18 -0.03511 -0.02987 0.00000 0.37230 35 A19 0.01639 0.03310 0.00000 0.37230 36 A20 0.03899 0.03559 0.00000 0.37230 37 A21 0.02230 0.00938 -0.00002 0.37230 38 A22 -0.00032 -0.00752 0.00002 0.37231 39 A23 -0.00332 -0.00488 -0.00002 0.37234 40 A24 0.00388 0.01611 -0.00004 0.37256 41 A25 0.11001 0.07782 -0.00219 0.42781 42 A26 -0.00165 0.01381 -0.00236 0.47200 43 A27 0.03517 -0.00491 0.000001000.00000 44 A28 -0.01669 -0.01565 0.000001000.00000 45 A29 -0.03986 -0.02568 0.000001000.00000 46 A30 -0.02225 -0.00597 0.000001000.00000 47 D1 0.05778 0.07371 0.000001000.00000 48 D2 0.05789 0.06424 0.000001000.00000 49 D3 0.16015 0.10953 0.000001000.00000 50 D4 0.16025 0.10006 0.000001000.00000 51 D5 -0.00017 0.00734 0.000001000.00000 52 D6 -0.00007 -0.00212 0.000001000.00000 53 D7 -0.00033 -0.00303 0.000001000.00000 54 D8 -0.00278 -0.00532 0.000001000.00000 55 D9 0.01572 -0.00179 0.000001000.00000 56 D10 -0.01603 -0.00478 0.000001000.00000 57 D11 -0.01848 -0.00708 0.000001000.00000 58 D12 0.00003 -0.00354 0.000001000.00000 59 D13 0.00247 0.00018 0.000001000.00000 60 D14 0.00002 -0.00211 0.000001000.00000 61 D15 0.01853 0.00142 0.000001000.00000 62 D16 0.05509 0.03580 0.000001000.00000 63 D17 0.15819 0.11584 0.000001000.00000 64 D18 -0.00247 -0.04593 0.000001000.00000 65 D19 0.05657 0.05040 0.000001000.00000 66 D20 0.15967 0.13045 0.000001000.00000 67 D21 -0.00099 -0.03133 0.000001000.00000 68 D22 0.00020 -0.00446 0.000001000.00000 69 D23 -0.00299 0.00544 0.000001000.00000 70 D24 0.01580 0.00595 0.000001000.00000 71 D25 -0.01563 -0.01159 0.000001000.00000 72 D26 -0.01883 -0.00168 0.000001000.00000 73 D27 -0.00003 -0.00117 0.000001000.00000 74 D28 0.00321 -0.00996 0.000001000.00000 75 D29 0.00001 -0.00005 0.000001000.00000 76 D30 0.01881 0.00046 0.000001000.00000 77 D31 -0.05506 -0.02133 0.000001000.00000 78 D32 -0.05660 -0.03540 0.000001000.00000 79 D33 0.00244 0.04991 0.000001000.00000 80 D34 0.00091 0.03584 0.000001000.00000 81 D35 -0.15824 -0.10762 0.000001000.00000 82 D36 -0.15978 -0.12169 0.000001000.00000 83 D37 -0.05801 -0.06541 0.000001000.00000 84 D38 -0.00001 -0.00788 0.000001000.00000 85 D39 -0.16026 -0.10177 0.000001000.00000 86 D40 -0.05804 -0.05589 0.000001000.00000 87 D41 -0.00004 0.00164 0.000001000.00000 88 D42 -0.16029 -0.09225 0.000001000.00000 RFO step: Lambda0=1.493421371D-06 Lambda=-1.59889849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00631379 RMS(Int)= 0.00004698 Iteration 2 RMS(Cart)= 0.00005822 RMS(Int)= 0.00002367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61405 0.00009 0.00000 -0.00098 -0.00098 2.61307 R2 3.98387 0.00178 0.00000 0.03584 0.03584 4.01971 R3 2.02997 0.00003 0.00000 -0.00028 -0.00028 2.02970 R4 2.03078 -0.00002 0.00000 -0.00062 -0.00062 2.03016 R5 2.61431 -0.00096 0.00000 -0.00143 -0.00143 2.61288 R6 2.03540 -0.00061 0.00000 -0.00049 -0.00049 2.03491 R7 3.99496 0.00220 0.00000 0.02805 0.02804 4.02300 R8 2.03005 -0.00004 0.00000 -0.00046 -0.00046 2.02960 R9 2.03087 -0.00013 0.00000 -0.00071 -0.00071 2.03016 R10 2.61373 -0.00091 0.00000 -0.00116 -0.00116 2.61257 R11 2.03093 -0.00012 0.00000 -0.00073 -0.00073 2.03020 R12 2.03002 -0.00005 0.00000 -0.00048 -0.00048 2.02953 R13 2.61418 0.00009 0.00000 -0.00091 -0.00091 2.61327 R14 2.03514 -0.00053 0.00000 -0.00044 -0.00044 2.03471 R15 2.03076 -0.00003 0.00000 -0.00069 -0.00069 2.03007 R16 2.02998 0.00003 0.00000 -0.00025 -0.00025 2.02972 A1 1.81178 -0.00011 0.00000 -0.00871 -0.00871 1.80307 A2 2.08645 -0.00008 0.00000 0.00299 0.00290 2.08935 A3 2.06985 0.00002 0.00000 0.00269 0.00264 2.07249 A4 1.76415 0.00041 0.00000 -0.00729 -0.00730 1.75685 A5 1.60939 -0.00038 0.00000 -0.00165 -0.00163 1.60775 A6 1.99647 0.00011 0.00000 0.00397 0.00392 2.00040 A7 2.11295 0.00114 0.00000 0.00416 0.00415 2.11710 A8 2.05215 -0.00056 0.00000 -0.00156 -0.00157 2.05058 A9 2.05095 -0.00053 0.00000 0.00044 0.00043 2.05138 A10 1.80986 -0.00004 0.00000 -0.00681 -0.00681 1.80305 A11 2.08527 -0.00014 0.00000 0.00437 0.00436 2.08963 A12 2.07248 0.00012 0.00000 0.00032 0.00025 2.07273 A13 1.75724 0.00064 0.00000 0.00089 0.00090 1.75814 A14 1.61286 -0.00075 0.00000 -0.00862 -0.00863 1.60422 A15 1.99813 0.00009 0.00000 0.00287 0.00285 2.00098 A16 1.80853 -0.00005 0.00000 -0.00697 -0.00697 1.80156 A17 1.61378 -0.00071 0.00000 -0.00845 -0.00846 1.60532 A18 1.75681 0.00060 0.00000 0.00088 0.00089 1.75770 A19 2.07072 0.00013 0.00000 0.00108 0.00101 2.07172 A20 2.08734 -0.00015 0.00000 0.00366 0.00364 2.09098 A21 1.99822 0.00010 0.00000 0.00286 0.00283 2.00106 A22 2.11197 0.00110 0.00000 0.00486 0.00486 2.11683 A23 2.05157 -0.00052 0.00000 -0.00044 -0.00045 2.05113 A24 2.05272 -0.00056 0.00000 -0.00250 -0.00250 2.05021 A25 1.81097 -0.00002 0.00000 -0.00822 -0.00821 1.80276 A26 1.60834 -0.00038 0.00000 -0.00185 -0.00183 1.60651 A27 1.76650 0.00031 0.00000 -0.00796 -0.00797 1.75853 A28 2.06968 0.00002 0.00000 0.00364 0.00359 2.07327 A29 2.08651 -0.00010 0.00000 0.00230 0.00220 2.08871 A30 1.99630 0.00013 0.00000 0.00395 0.00391 2.00021 D1 1.12572 -0.00051 0.00000 0.01269 0.01269 1.13841 D2 -1.62090 -0.00049 0.00000 0.00408 0.00408 -1.61681 D3 3.07202 -0.00011 0.00000 -0.00111 -0.00113 3.07089 D4 0.32540 -0.00009 0.00000 -0.00972 -0.00974 0.31566 D5 -0.62525 0.00001 0.00000 0.01892 0.01894 -0.60631 D6 2.91132 0.00003 0.00000 0.01031 0.01033 2.92165 D7 -0.00454 0.00002 0.00000 0.00140 0.00140 -0.00313 D8 -2.10139 0.00012 0.00000 -0.00031 -0.00030 -2.10169 D9 2.16810 0.00004 0.00000 -0.00286 -0.00283 2.16527 D10 -2.17642 -0.00002 0.00000 0.00478 0.00475 -2.17167 D11 2.00991 0.00008 0.00000 0.00307 0.00305 2.01296 D12 -0.00378 0.00000 0.00000 0.00052 0.00052 -0.00326 D13 2.09297 -0.00010 0.00000 0.00208 0.00207 2.09504 D14 -0.00389 0.00000 0.00000 0.00037 0.00037 -0.00352 D15 -2.01758 -0.00008 0.00000 -0.00218 -0.00216 -2.01974 D16 -1.11895 0.00046 0.00000 -0.01566 -0.01567 -1.13461 D17 -3.05472 -0.00024 0.00000 -0.01410 -0.01409 -3.06881 D18 0.63593 -0.00041 0.00000 -0.02994 -0.02995 0.60598 D19 1.62793 0.00044 0.00000 -0.00749 -0.00749 1.62044 D20 -0.30784 -0.00026 0.00000 -0.00593 -0.00591 -0.31375 D21 -2.90037 -0.00044 0.00000 -0.02177 -0.02178 -2.92215 D22 -0.00715 0.00001 0.00000 0.00275 0.00274 -0.00440 D23 2.09199 -0.00008 0.00000 -0.00004 -0.00001 2.09199 D24 -2.17558 -0.00006 0.00000 0.00108 0.00109 -2.17449 D25 2.15971 0.00010 0.00000 0.00526 0.00525 2.16496 D26 -2.02433 0.00001 0.00000 0.00248 0.00249 -2.02184 D27 -0.00872 0.00004 0.00000 0.00360 0.00360 -0.00513 D28 -2.10811 0.00012 0.00000 0.00636 0.00633 -2.10178 D29 -0.00897 0.00003 0.00000 0.00358 0.00357 -0.00539 D30 2.00664 0.00005 0.00000 0.00470 0.00468 2.01132 D31 1.12834 -0.00055 0.00000 0.01202 0.01202 1.14036 D32 -1.61928 -0.00047 0.00000 0.00722 0.00722 -1.61206 D33 -0.62622 0.00028 0.00000 0.02590 0.02591 -0.60031 D34 2.90935 0.00036 0.00000 0.02110 0.02111 2.93045 D35 3.06363 0.00009 0.00000 0.00998 0.00997 3.07360 D36 0.31601 0.00016 0.00000 0.00518 0.00516 0.32118 D37 -1.12378 0.00052 0.00000 -0.01340 -0.01340 -1.13718 D38 0.62540 0.00007 0.00000 -0.01925 -0.01927 0.60614 D39 -3.07247 0.00019 0.00000 0.00123 0.00125 -3.07122 D40 1.62359 0.00046 0.00000 -0.00815 -0.00815 1.61543 D41 -2.91041 0.00000 0.00000 -0.01400 -0.01402 -2.92444 D42 -0.32511 0.00013 0.00000 0.00648 0.00650 -0.31861 Item Value Threshold Converged? Maximum Force 0.002197 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.022681 0.001800 NO RMS Displacement 0.006317 0.001200 NO Predicted change in Energy=-7.978248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941197 1.196529 -1.946752 2 6 0 -0.251616 0.915820 -1.306069 3 6 0 -0.279223 0.217305 -0.113128 4 6 0 0.454512 -1.706382 -0.654605 5 6 0 0.695292 -1.582865 -2.010373 6 6 0 1.668648 -0.726609 -2.491799 7 1 0 0.929541 1.683224 -2.904154 8 1 0 -1.148618 0.919217 -1.901833 9 1 0 -0.096451 -1.863637 -2.683901 10 1 0 2.567627 -0.591188 -1.919480 11 1 0 1.790248 -0.601954 -3.551671 12 1 0 1.811778 1.401016 -1.351412 13 1 0 -1.222339 -0.045356 0.328518 14 1 0 0.519560 0.363742 0.590189 15 1 0 1.281653 -1.623499 0.025960 16 1 0 -0.348523 -2.330599 -0.309750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382778 0.000000 3 C 2.410494 1.382676 0.000000 4 C 3.214561 2.792663 2.128881 0.000000 5 C 2.790976 2.763350 2.791026 1.382512 0.000000 6 C 2.127139 2.791226 3.216092 2.410263 1.382884 7 H 1.074070 2.130238 3.376367 4.095797 3.394267 8 H 2.108612 1.076828 2.109027 3.319544 3.110016 9 H 3.314320 3.106103 3.312491 2.108632 1.076721 10 H 2.417013 3.255069 3.467148 2.703483 2.120689 11 H 2.555620 3.393461 4.096032 3.375937 2.129957 12 H 1.074317 2.120157 2.703110 3.461739 3.253355 13 H 3.376392 2.130267 1.074016 2.556827 3.392883 14 H 2.703217 2.120211 1.074315 2.416435 3.253165 15 H 3.458332 3.251669 2.417485 1.074337 2.119463 16 H 4.096802 3.397245 2.556418 1.073982 2.130910 6 7 8 9 10 6 C 0.000000 7 H 2.554136 0.000000 8 H 3.315689 2.430452 0.000000 9 H 2.108391 3.698837 3.076193 0.000000 10 H 1.074267 2.970834 4.011497 3.049717 0.000000 11 H 1.074083 2.526289 3.697684 2.429919 1.807895 12 H 2.418213 1.808035 3.049432 4.009342 2.205195 13 H 4.095864 4.250734 2.431111 3.694379 4.440187 14 H 3.465244 3.757598 3.049843 4.007537 3.377115 15 H 2.700608 4.432151 4.010985 3.049620 2.550319 16 H 3.376848 4.947237 3.706235 2.432732 3.757753 11 12 13 14 15 11 H 0.000000 12 H 2.975482 0.000000 13 H 4.943820 3.757662 0.000000 14 H 4.438719 2.552563 1.808326 0.000000 15 H 3.755219 3.365394 2.975239 2.201878 0.000000 16 H 4.251190 4.435866 2.528492 2.970342 1.808360 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 1.061614 1.206119 -0.182229 2 6 0 1.382103 0.002276 0.417873 3 6 0 1.065787 -1.204368 -0.178572 4 6 0 -1.063091 -1.206147 -0.181883 5 6 0 -1.381243 -0.002389 0.419021 6 6 0 -1.065521 1.204112 -0.178509 7 1 0 1.260332 2.127338 0.333030 8 1 0 1.541141 0.004588 1.482890 9 1 0 -1.535040 -0.003611 1.484701 10 1 0 -1.105819 1.277224 -1.249528 11 1 0 -1.265942 2.122987 0.340292 12 1 0 1.099371 1.275533 -1.253636 13 1 0 1.265788 -2.123387 0.339996 14 1 0 1.103417 -1.277023 -1.249767 15 1 0 -1.098454 -1.273082 -1.253550 16 1 0 -1.262685 -2.128192 0.331373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342745 3.7934807 2.3980133 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 229.2034062867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602709883 A.U. after 11 cycles Convg = 0.5722D-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 -0.001080441 0.000340831 -0.000244912 2 6 0.000852449 0.000281140 0.001154741 3 6 -0.000837323 0.001137925 -0.000821828 4 6 -0.000027419 -0.000748127 -0.001359414 5 6 0.001112089 -0.000006934 0.001064374 6 6 -0.000731796 -0.000747058 -0.000513736 7 1 -0.000260261 0.000243415 0.000202387 8 1 0.000223840 0.000372438 0.000424636 9 1 0.000534961 -0.000546021 0.000142482 10 1 0.000027451 0.000071911 0.000164626 11 1 -0.000048882 -0.000288438 0.000028239 12 1 0.000161934 -0.000211043 0.000026274 13 1 -0.000078898 0.000345264 -0.000075577 14 1 0.000112606 -0.000136902 -0.000001029 15 1 -0.000005422 0.000037199 0.000106705 16 1 0.000045112 -0.000145600 -0.000297968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359414 RMS 0.000538316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001490124 RMS 0.000403974 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 --- -0.20153 0.00543 0.01320 0.01457 0.01681 Eigenvalues --- 0.01730 0.03146 0.03878 0.05047 0.05916 Eigenvalues --- 0.06153 0.06232 0.06368 0.06401 0.06753 Eigenvalues --- 0.07734 0.07958 0.08079 0.08232 0.08537 Eigenvalues --- 0.09533 0.09616 0.14834 0.14865 0.15845 Eigenvalues --- 0.19066 0.19288 0.29567 0.35229 0.35441 Eigenvalues --- 0.36902 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37233 0.37254 Eigenvalues --- 0.40600 0.472291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.62769 -0.53005 0.19822 0.19667 -0.19411 R5 D20 D36 A10 D17 1 -0.19312 0.12821 -0.12132 -0.11415 0.11256 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05456 0.19822 0.00042 -0.20153 2 R2 -0.58818 -0.53005 -0.00004 0.00543 3 R3 0.00000 0.00108 -0.00006 0.01320 4 R4 0.00000 0.00126 0.00081 0.01457 5 R5 -0.05457 -0.19312 0.00031 0.01681 6 R6 0.00000 0.01085 -0.00037 0.01730 7 R7 0.58850 0.62769 0.00100 0.03146 8 R8 0.00000 0.00017 0.00005 0.03878 9 R9 0.00000 0.00148 -0.00001 0.05047 10 R10 -0.05447 -0.19411 -0.00016 0.05916 11 R11 0.00000 0.00109 -0.00001 0.06153 12 R12 0.00000 -0.00050 -0.00001 0.06232 13 R13 0.05458 0.19667 0.00002 0.06368 14 R14 0.00000 0.00966 -0.00022 0.06401 15 R15 0.00000 0.00201 -0.00007 0.06753 16 R16 0.00000 0.00159 0.00002 0.07734 17 A1 0.11071 0.09800 0.00020 0.07958 18 A2 -0.03847 -0.02810 0.00012 0.08079 19 A3 -0.01559 -0.01724 0.00000 0.08232 20 A4 0.03510 -0.01142 -0.00008 0.08537 21 A5 -0.00258 0.00616 -0.00020 0.09533 22 A6 -0.02172 -0.00382 0.00008 0.09616 23 A7 0.00019 0.00474 0.00003 0.14834 24 A8 0.00343 0.01151 0.00002 0.14865 25 A9 -0.00359 -0.01166 -0.00006 0.15845 26 A10 -0.11085 -0.11415 0.00091 0.19066 27 A11 0.03840 0.03802 0.00101 0.19288 28 A12 0.01540 0.03207 0.00173 0.29567 29 A13 -0.03496 -0.00757 -0.00002 0.35229 30 A14 0.00266 -0.02841 0.00021 0.35441 31 A15 0.02164 0.00813 0.00013 0.36902 32 A16 -0.11082 -0.09445 0.00009 0.37221 33 A17 0.00260 -0.02925 0.00001 0.37230 34 A18 -0.03491 -0.02250 0.00000 0.37230 35 A19 0.01529 0.03343 0.00000 0.37230 36 A20 0.03837 0.03316 0.00000 0.37230 37 A21 0.02163 0.00927 0.00000 0.37230 38 A22 -0.00021 0.00357 -0.00005 0.37231 39 A23 -0.00339 -0.00992 0.00022 0.37233 40 A24 0.00363 0.01068 0.00007 0.37254 41 A25 0.11061 0.07801 -0.00133 0.40600 42 A26 -0.00249 0.00916 -0.00231 0.47229 43 A27 0.03507 -0.00168 0.000001000.00000 44 A28 -0.01567 -0.01511 0.000001000.00000 45 A29 -0.03840 -0.02552 0.000001000.00000 46 A30 -0.02172 -0.00437 0.000001000.00000 47 D1 0.05664 0.06780 0.000001000.00000 48 D2 0.05732 0.05706 0.000001000.00000 49 D3 0.15970 0.10899 0.000001000.00000 50 D4 0.16038 0.09825 0.000001000.00000 51 D5 -0.00130 0.00763 0.000001000.00000 52 D6 -0.00062 -0.00311 0.000001000.00000 53 D7 -0.00021 -0.00223 0.000001000.00000 54 D8 -0.00294 -0.00313 0.000001000.00000 55 D9 0.01534 -0.00051 0.000001000.00000 56 D10 -0.01553 -0.00472 0.000001000.00000 57 D11 -0.01825 -0.00562 0.000001000.00000 58 D12 0.00003 -0.00300 0.000001000.00000 59 D13 0.00275 -0.00070 0.000001000.00000 60 D14 0.00002 -0.00160 0.000001000.00000 61 D15 0.01830 0.00102 0.000001000.00000 62 D16 0.05637 0.04102 0.000001000.00000 63 D17 0.15950 0.11256 0.000001000.00000 64 D18 -0.00155 -0.05023 0.000001000.00000 65 D19 0.05718 0.05667 0.000001000.00000 66 D20 0.16031 0.12821 0.000001000.00000 67 D21 -0.00074 -0.03458 0.000001000.00000 68 D22 0.00014 -0.00369 0.000001000.00000 69 D23 -0.00270 0.00598 0.000001000.00000 70 D24 0.01559 0.00598 0.000001000.00000 71 D25 -0.01550 -0.00964 0.000001000.00000 72 D26 -0.01833 0.00002 0.000001000.00000 73 D27 -0.00005 0.00002 0.000001000.00000 74 D28 0.00283 -0.00869 0.000001000.00000 75 D29 0.00000 0.00098 0.000001000.00000 76 D30 0.01829 0.00098 0.000001000.00000 77 D31 -0.05631 -0.02793 0.000001000.00000 78 D32 -0.05717 -0.04259 0.000001000.00000 79 D33 0.00155 0.05196 0.000001000.00000 80 D34 0.00069 0.03731 0.000001000.00000 81 D35 -0.15952 -0.10667 0.000001000.00000 82 D36 -0.16038 -0.12132 0.000001000.00000 83 D37 -0.05681 -0.05956 0.000001000.00000 84 D38 0.00123 -0.00702 0.000001000.00000 85 D39 -0.15974 -0.10006 0.000001000.00000 86 D40 -0.05745 -0.04931 0.000001000.00000 87 D41 0.00059 0.00323 0.000001000.00000 88 D42 -0.16038 -0.08980 0.000001000.00000 RFO step: Lambda0=8.745506557D-07 Lambda=-1.28742511D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00989263 RMS(Int)= 0.00007268 Iteration 2 RMS(Cart)= 0.00007221 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 -0.00068 0.00000 -0.00223 -0.00223 2.61084 R2 4.01971 0.00114 0.00000 0.00380 0.00380 4.02351 R3 2.02970 -0.00007 0.00000 -0.00010 -0.00010 2.02960 R4 2.03016 0.00011 0.00000 0.00074 0.00074 2.03091 R5 2.61288 -0.00111 0.00000 -0.00438 -0.00439 2.60849 R6 2.03491 -0.00042 0.00000 -0.00026 -0.00026 2.03465 R7 4.02300 0.00149 0.00000 0.00552 0.00552 4.02853 R8 2.02960 -0.00005 0.00000 -0.00030 -0.00030 2.02930 R9 2.03016 0.00006 0.00000 -0.00007 -0.00007 2.03009 R10 2.61257 -0.00110 0.00000 -0.00436 -0.00436 2.60821 R11 2.03020 0.00007 0.00000 -0.00001 -0.00001 2.03019 R12 2.02953 -0.00004 0.00000 -0.00038 -0.00038 2.02915 R13 2.61327 -0.00075 0.00000 -0.00256 -0.00256 2.61071 R14 2.03471 -0.00034 0.00000 -0.00020 -0.00020 2.03451 R15 2.03007 0.00012 0.00000 0.00077 0.00077 2.03084 R16 2.02972 -0.00007 0.00000 -0.00012 -0.00012 2.02961 A1 1.80307 0.00022 0.00000 0.00302 0.00299 1.80606 A2 2.08935 -0.00023 0.00000 -0.00503 -0.00503 2.08432 A3 2.07249 0.00005 0.00000 0.00275 0.00275 2.07524 A4 1.75685 0.00052 0.00000 0.00149 0.00151 1.75836 A5 1.60775 -0.00059 0.00000 0.00004 0.00004 1.60780 A6 2.00040 0.00010 0.00000 0.00011 0.00010 2.00050 A7 2.11710 0.00050 0.00000 0.00370 0.00368 2.12078 A8 2.05058 -0.00022 0.00000 -0.00212 -0.00213 2.04845 A9 2.05138 -0.00031 0.00000 0.00072 0.00072 2.05210 A10 1.80305 0.00017 0.00000 0.00391 0.00388 1.80693 A11 2.08963 -0.00026 0.00000 -0.00080 -0.00085 2.08878 A12 2.07273 0.00009 0.00000 0.00124 0.00124 2.07397 A13 1.75814 0.00054 0.00000 0.01002 0.01002 1.76816 A14 1.60422 -0.00055 0.00000 -0.01754 -0.01753 1.58669 A15 2.00098 0.00008 0.00000 0.00101 0.00106 2.00204 A16 1.80156 0.00022 0.00000 0.00339 0.00337 1.80493 A17 1.60532 -0.00053 0.00000 -0.01660 -0.01660 1.58873 A18 1.75770 0.00048 0.00000 0.00864 0.00863 1.76633 A19 2.07172 0.00010 0.00000 -0.00019 -0.00020 2.07153 A20 2.09098 -0.00027 0.00000 0.00083 0.00079 2.09177 A21 2.00106 0.00009 0.00000 0.00124 0.00128 2.00234 A22 2.11683 0.00049 0.00000 0.00226 0.00224 2.11907 A23 2.05113 -0.00030 0.00000 0.00202 0.00201 2.05313 A24 2.05021 -0.00020 0.00000 -0.00065 -0.00066 2.04955 A25 1.80276 0.00024 0.00000 0.00460 0.00458 1.80734 A26 1.60651 -0.00053 0.00000 0.00072 0.00072 1.60722 A27 1.75853 0.00046 0.00000 -0.00053 -0.00051 1.75802 A28 2.07327 0.00002 0.00000 0.00143 0.00142 2.07469 A29 2.08871 -0.00022 0.00000 -0.00402 -0.00402 2.08470 A30 2.00021 0.00011 0.00000 0.00022 0.00021 2.00042 D1 1.13841 -0.00069 0.00000 -0.00925 -0.00925 1.12916 D2 -1.61681 -0.00053 0.00000 -0.01597 -0.01596 -1.63278 D3 3.07089 0.00000 0.00000 -0.00765 -0.00766 3.06323 D4 0.31566 0.00016 0.00000 -0.01437 -0.01437 0.30129 D5 -0.60631 -0.00014 0.00000 -0.01203 -0.01204 -0.61835 D6 2.92165 0.00002 0.00000 -0.01875 -0.01874 2.90290 D7 -0.00313 0.00001 0.00000 -0.00053 -0.00053 -0.00366 D8 -2.10169 0.00011 0.00000 -0.00306 -0.00306 -2.10475 D9 2.16527 0.00006 0.00000 -0.00337 -0.00337 2.16190 D10 -2.17167 -0.00003 0.00000 0.00321 0.00321 -2.16846 D11 2.01296 0.00006 0.00000 0.00069 0.00068 2.01364 D12 -0.00326 0.00001 0.00000 0.00037 0.00037 -0.00289 D13 2.09504 -0.00007 0.00000 0.00290 0.00290 2.09794 D14 -0.00352 0.00003 0.00000 0.00037 0.00037 -0.00315 D15 -2.01974 -0.00002 0.00000 0.00006 0.00006 -2.01968 D16 -1.13461 0.00071 0.00000 0.01031 0.01032 -1.12430 D17 -3.06881 0.00004 0.00000 -0.00450 -0.00450 -3.07331 D18 0.60598 0.00019 0.00000 -0.00779 -0.00779 0.59819 D19 1.62044 0.00057 0.00000 0.01643 0.01644 1.63688 D20 -0.31375 -0.00009 0.00000 0.00162 0.00162 -0.31213 D21 -2.92215 0.00005 0.00000 -0.00167 -0.00167 -2.92382 D22 -0.00440 0.00000 0.00000 -0.00223 -0.00224 -0.00664 D23 2.09199 -0.00001 0.00000 -0.00667 -0.00667 2.08532 D24 -2.17449 0.00002 0.00000 -0.00804 -0.00807 -2.18256 D25 2.16496 0.00001 0.00000 0.00257 0.00261 2.16757 D26 -2.02184 -0.00001 0.00000 -0.00187 -0.00182 -2.02366 D27 -0.00513 0.00003 0.00000 -0.00323 -0.00322 -0.00835 D28 -2.10178 0.00003 0.00000 0.00092 0.00091 -2.10087 D29 -0.00539 0.00002 0.00000 -0.00352 -0.00352 -0.00891 D30 2.01132 0.00005 0.00000 -0.00488 -0.00492 2.00639 D31 1.14036 -0.00072 0.00000 -0.00842 -0.00842 1.13194 D32 -1.61206 -0.00061 0.00000 -0.01869 -0.01870 -1.63075 D33 -0.60031 -0.00026 0.00000 0.00933 0.00934 -0.59098 D34 2.93045 -0.00015 0.00000 -0.00093 -0.00094 2.92951 D35 3.07360 -0.00010 0.00000 0.00509 0.00510 3.07869 D36 0.32118 0.00001 0.00000 -0.00518 -0.00518 0.31600 D37 -1.13718 0.00071 0.00000 0.00933 0.00933 -1.12785 D38 0.60614 0.00023 0.00000 0.01341 0.01342 0.61955 D39 -3.07122 0.00007 0.00000 0.00865 0.00866 -3.06256 D40 1.61543 0.00058 0.00000 0.02016 0.02015 1.63558 D41 -2.92444 0.00010 0.00000 0.02424 0.02424 -2.90020 D42 -0.31861 -0.00006 0.00000 0.01948 0.01948 -0.29912 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.043035 0.001800 NO RMS Displacement 0.009893 0.001200 NO Predicted change in Energy=-6.425409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941174 1.197494 -1.944954 2 6 0 -0.250001 0.921798 -1.301596 3 6 0 -0.282814 0.217955 -0.114622 4 6 0 0.453000 -1.708090 -0.656394 5 6 0 0.699537 -1.587829 -2.009069 6 6 0 1.667594 -0.727998 -2.490915 7 1 0 0.923453 1.683745 -2.902432 8 1 0 -1.148767 0.941990 -1.894112 9 1 0 -0.081755 -1.885254 -2.687463 10 1 0 2.569831 -0.591885 -1.923138 11 1 0 1.783541 -0.604586 -3.551503 12 1 0 1.814990 1.403620 -1.354227 13 1 0 -1.228142 -0.034581 0.327816 14 1 0 0.520971 0.346745 0.586386 15 1 0 1.274662 -1.608157 0.028493 16 1 0 -0.343990 -2.340206 -0.312527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381599 0.000000 3 C 2.409930 1.380355 0.000000 4 C 3.215761 2.797643 2.131804 0.000000 5 C 2.796521 2.774954 2.795497 1.380207 0.000000 6 C 2.129150 2.795260 3.216471 2.408586 1.381528 7 H 1.074019 2.126083 3.372759 4.095187 3.398740 8 H 2.106115 1.076690 2.107293 3.334745 3.135192 9 H 3.331822 3.135040 3.329177 2.107746 1.076614 10 H 2.419686 3.260215 3.473350 2.707679 2.120681 11 H 2.556966 3.395176 4.093720 3.371901 2.126249 12 H 1.074709 2.121110 2.709835 3.467669 3.259114 13 H 3.374823 2.127535 1.073858 2.568178 3.404344 14 H 2.703336 2.118858 1.074277 2.402388 3.242044 15 H 3.446359 3.239507 2.404350 1.074330 2.117272 16 H 4.102656 3.409951 2.566534 1.073782 2.129149 6 7 8 9 10 6 C 0.000000 7 H 2.557264 0.000000 8 H 3.328201 2.420951 0.000000 9 H 2.106679 3.714082 3.124296 0.000000 10 H 1.074676 2.974571 4.022634 3.047607 0.000000 11 H 1.074021 2.529329 3.706382 2.421984 1.808311 12 H 2.420244 1.808382 3.047693 4.023910 2.208051 13 H 4.100166 4.244585 2.428364 3.719018 4.449942 14 H 3.455372 3.757846 3.048805 4.007890 3.372916 15 H 2.697497 4.421571 4.009073 3.048453 2.553260 16 H 3.375064 4.950374 3.731204 2.432298 3.760458 11 12 13 14 15 11 H 0.000000 12 H 2.976894 0.000000 13 H 4.944113 3.762758 0.000000 14 H 4.429587 2.560751 1.808775 0.000000 15 H 3.752664 3.357778 2.971492 2.168164 0.000000 16 H 4.246143 4.445511 2.551013 2.962416 1.808928 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 1.066267 1.202796 -0.181642 2 6 0 1.387881 -0.001715 0.413785 3 6 0 1.063780 -1.207124 -0.175559 4 6 0 -1.068013 -1.202608 -0.180561 5 6 0 -1.387072 0.000678 0.415492 6 6 0 -1.062876 1.205970 -0.176781 7 1 0 1.269092 2.119747 0.339492 8 1 0 1.563279 0.002528 1.476084 9 1 0 -1.561016 0.001072 1.477962 10 1 0 -1.104342 1.285650 -1.247697 11 1 0 -1.260222 2.122065 0.347953 12 1 0 1.103692 1.278986 -1.252994 13 1 0 1.271190 -2.124837 0.342085 14 1 0 1.083213 -1.281676 -1.247070 15 1 0 -1.084897 -1.267530 -1.252794 16 1 0 -1.279787 -2.123989 0.328572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438721 3.7790544 2.3914954 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 229.1562463023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602747424 A.U. after 11 cycles Convg = 0.4408D-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 0.000971311 0.000136117 -0.001219164 2 6 -0.000663418 -0.000138960 0.000357853 3 6 -0.000625938 0.001310081 0.000871743 4 6 0.000508363 -0.001385780 -0.000005431 5 6 -0.000503970 -0.000681592 0.000305851 6 6 0.000724404 0.001218778 -0.001144596 7 1 0.000150894 0.000453050 0.000163165 8 1 0.000046490 -0.000048708 0.000370799 9 1 0.000053158 -0.000127247 0.000342094 10 1 -0.000402522 0.000379989 0.000118417 11 1 0.000423550 -0.000325157 -0.000046215 12 1 -0.000089192 -0.000536825 -0.000129321 13 1 -0.000035884 -0.000204563 0.000009208 14 1 -0.000357280 0.000577466 0.000149549 15 1 0.000019386 -0.000717243 -0.000079856 16 1 -0.000219351 0.000090595 -0.000064097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385780 RMS 0.000554840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001802900 RMS 0.000379540 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20585 0.00543 0.01310 0.01464 0.01625 Eigenvalues --- 0.01697 0.03834 0.04036 0.05033 0.05845 Eigenvalues --- 0.06159 0.06239 0.06374 0.06568 0.06760 Eigenvalues --- 0.07725 0.07980 0.08150 0.08256 0.08585 Eigenvalues --- 0.09632 0.09655 0.14889 0.14908 0.15893 Eigenvalues --- 0.18977 0.19274 0.29593 0.35252 0.35465 Eigenvalues --- 0.36918 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37244 0.37268 Eigenvalues --- 0.40672 0.479031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R10 R13 1 0.64999 -0.50541 0.19778 -0.19666 0.19629 R5 D20 D36 A10 D17 1 -0.19582 0.12618 -0.12438 -0.11182 0.09800 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05443 0.19778 0.00174 -0.20585 2 R2 -0.58898 -0.50541 0.00003 0.00543 3 R3 0.00000 0.00117 0.00000 0.01310 4 R4 0.00001 0.00138 0.00007 0.01464 5 R5 -0.05472 -0.19582 -0.00016 0.01625 6 R6 0.00001 0.01048 -0.00003 0.01697 7 R7 0.58812 0.64999 -0.00013 0.03834 8 R8 0.00000 -0.00011 0.00047 0.04036 9 R9 0.00000 0.00071 0.00002 0.05033 10 R10 -0.05447 -0.19666 0.00012 0.05845 11 R11 0.00000 0.00041 0.00002 0.06159 12 R12 0.00000 -0.00093 0.00004 0.06239 13 R13 0.05444 0.19629 -0.00001 0.06374 14 R14 0.00001 0.00926 -0.00018 0.06568 15 R15 0.00001 0.00218 0.00069 0.06760 16 R16 0.00000 0.00162 -0.00013 0.07725 17 A1 0.11124 0.09786 0.00007 0.07980 18 A2 -0.03882 -0.03524 -0.00030 0.08150 19 A3 -0.01581 -0.01237 0.00002 0.08256 20 A4 0.03566 -0.01278 0.00002 0.08585 21 A5 -0.00341 0.01109 0.00004 0.09632 22 A6 -0.02189 -0.00329 0.00070 0.09655 23 A7 0.00015 0.01358 -0.00004 0.14889 24 A8 0.00351 0.00668 -0.00001 0.14908 25 A9 -0.00376 -0.01112 0.00005 0.15893 26 A10 -0.11078 -0.11182 0.00074 0.18977 27 A11 0.03937 0.03913 0.00052 0.19274 28 A12 0.01439 0.03258 0.00150 0.29593 29 A13 -0.03496 0.00887 -0.00003 0.35252 30 A14 0.00259 -0.05665 0.00053 0.35465 31 A15 0.02122 0.01022 0.00005 0.36918 32 A16 -0.11063 -0.09276 0.00005 0.37223 33 A17 0.00237 -0.05594 0.00000 0.37230 34 A18 -0.03481 -0.00878 0.00000 0.37230 35 A19 0.01428 0.03167 0.00000 0.37230 36 A20 0.03920 0.03690 -0.00001 0.37230 37 A21 0.02122 0.01170 0.00001 0.37230 38 A22 -0.00034 0.00970 0.00001 0.37231 39 A23 -0.00343 -0.00762 0.00020 0.37244 40 A24 0.00369 0.00801 -0.00034 0.37268 41 A25 0.11117 0.08058 -0.00133 0.40672 42 A26 -0.00316 0.01530 0.00173 0.47903 43 A27 0.03544 -0.00667 0.000001000.00000 44 A28 -0.01609 -0.01194 0.000001000.00000 45 A29 -0.03861 -0.03127 0.000001000.00000 46 A30 -0.02191 -0.00378 0.000001000.00000 47 D1 0.05559 0.05941 0.000001000.00000 48 D2 0.05665 0.03498 0.000001000.00000 49 D3 0.15881 0.09493 0.000001000.00000 50 D4 0.15987 0.07050 0.000001000.00000 51 D5 -0.00208 -0.00866 0.000001000.00000 52 D6 -0.00102 -0.03309 0.000001000.00000 53 D7 -0.00027 -0.00232 0.000001000.00000 54 D8 -0.00291 -0.00923 0.000001000.00000 55 D9 0.01565 -0.00796 0.000001000.00000 56 D10 -0.01593 0.00353 0.000001000.00000 57 D11 -0.01857 -0.00339 0.000001000.00000 58 D12 -0.00001 -0.00211 0.000001000.00000 59 D13 0.00262 0.00606 0.000001000.00000 60 D14 -0.00002 -0.00086 0.000001000.00000 61 D15 0.01854 0.00042 0.000001000.00000 62 D16 0.05670 0.04881 0.000001000.00000 63 D17 0.15978 0.09800 0.000001000.00000 64 D18 -0.00127 -0.07416 0.000001000.00000 65 D19 0.05715 0.07700 0.000001000.00000 66 D20 0.16023 0.12618 0.000001000.00000 67 D21 -0.00082 -0.04598 0.000001000.00000 68 D22 0.00019 -0.00660 0.000001000.00000 69 D23 -0.00172 -0.00424 0.000001000.00000 70 D24 0.01662 -0.00599 0.000001000.00000 71 D25 -0.01654 -0.00517 0.000001000.00000 72 D26 -0.01845 -0.00281 0.000001000.00000 73 D27 -0.00011 -0.00456 0.000001000.00000 74 D28 0.00189 -0.00666 0.000001000.00000 75 D29 -0.00002 -0.00430 0.000001000.00000 76 D30 0.01832 -0.00605 0.000001000.00000 77 D31 -0.05662 -0.03383 0.000001000.00000 78 D32 -0.05714 -0.06526 0.000001000.00000 79 D33 0.00122 0.07693 0.000001000.00000 80 D34 0.00070 0.04550 0.000001000.00000 81 D35 -0.15987 -0.09295 0.000001000.00000 82 D36 -0.16039 -0.12438 0.000001000.00000 83 D37 -0.05587 -0.05189 0.000001000.00000 84 D38 0.00188 0.01086 0.000001000.00000 85 D39 -0.15899 -0.08490 0.000001000.00000 86 D40 -0.05683 -0.02376 0.000001000.00000 87 D41 0.00092 0.03899 0.000001000.00000 88 D42 -0.15994 -0.05677 0.000001000.00000 RFO step: Lambda0=1.463329511D-05 Lambda=-4.61981439D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00316331 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 0.00149 0.00000 0.00101 0.00101 2.61185 R2 4.02351 -0.00005 0.00000 0.01080 0.01080 4.03431 R3 2.02960 0.00006 0.00000 0.00006 0.00006 2.02966 R4 2.03091 -0.00025 0.00000 -0.00055 -0.00055 2.03035 R5 2.60849 0.00043 0.00000 0.00358 0.00358 2.61207 R6 2.03465 -0.00024 0.00000 0.00006 0.00006 2.03471 R7 4.02853 0.00180 0.00000 0.00140 0.00140 4.02993 R8 2.02930 0.00008 0.00000 0.00019 0.00019 2.02948 R9 2.03009 -0.00010 0.00000 -0.00012 -0.00012 2.02997 R10 2.60821 0.00044 0.00000 0.00363 0.00363 2.61184 R11 2.03019 -0.00010 0.00000 -0.00013 -0.00013 2.03006 R12 2.02915 0.00009 0.00000 0.00022 0.00022 2.02938 R13 2.61071 0.00162 0.00000 0.00127 0.00127 2.61198 R14 2.03451 -0.00022 0.00000 0.00004 0.00004 2.03454 R15 2.03084 -0.00023 0.00000 -0.00052 -0.00052 2.03032 R16 2.02961 0.00005 0.00000 0.00005 0.00005 2.02966 A1 1.80606 0.00009 0.00000 -0.00218 -0.00219 1.80387 A2 2.08432 0.00008 0.00000 0.00194 0.00194 2.08626 A3 2.07524 -0.00005 0.00000 0.00000 0.00000 2.07524 A4 1.75836 0.00016 0.00000 -0.00067 -0.00066 1.75770 A5 1.60780 -0.00028 0.00000 -0.00118 -0.00118 1.60662 A6 2.00050 -0.00002 0.00000 0.00010 0.00010 2.00060 A7 2.12078 0.00061 0.00000 0.00016 0.00016 2.12094 A8 2.04845 -0.00016 0.00000 0.00088 0.00088 2.04933 A9 2.05210 -0.00041 0.00000 -0.00047 -0.00047 2.05163 A10 1.80693 -0.00033 0.00000 -0.00115 -0.00115 1.80578 A11 2.08878 0.00006 0.00000 -0.00022 -0.00023 2.08855 A12 2.07397 -0.00006 0.00000 -0.00073 -0.00073 2.07324 A13 1.76816 0.00011 0.00000 -0.00194 -0.00194 1.76622 A14 1.58669 0.00041 0.00000 0.00729 0.00730 1.59399 A15 2.00204 -0.00008 0.00000 -0.00103 -0.00103 2.00101 A16 1.80493 -0.00016 0.00000 -0.00061 -0.00062 1.80431 A17 1.58873 0.00033 0.00000 0.00682 0.00682 1.59555 A18 1.76633 0.00008 0.00000 -0.00139 -0.00139 1.76494 A19 2.07153 -0.00004 0.00000 -0.00030 -0.00030 2.07122 A20 2.09177 -0.00002 0.00000 -0.00087 -0.00087 2.09090 A21 2.00234 -0.00007 0.00000 -0.00111 -0.00111 2.00123 A22 2.11907 0.00058 0.00000 0.00027 0.00027 2.11934 A23 2.05313 -0.00042 0.00000 -0.00082 -0.00082 2.05231 A24 2.04955 -0.00014 0.00000 0.00058 0.00058 2.05013 A25 1.80734 -0.00006 0.00000 -0.00283 -0.00283 1.80450 A26 1.60722 -0.00030 0.00000 -0.00135 -0.00135 1.60588 A27 1.75802 0.00029 0.00000 -0.00001 0.00000 1.75801 A28 2.07469 -0.00001 0.00000 0.00027 0.00027 2.07496 A29 2.08470 0.00006 0.00000 0.00185 0.00184 2.08654 A30 2.00042 -0.00003 0.00000 0.00003 0.00002 2.00044 D1 1.12916 0.00002 0.00000 0.00253 0.00253 1.13169 D2 -1.63278 0.00003 0.00000 0.00093 0.00092 -1.63185 D3 3.06323 0.00032 0.00000 0.00110 0.00110 3.06432 D4 0.30129 0.00032 0.00000 -0.00051 -0.00051 0.30078 D5 -0.61835 0.00032 0.00000 0.00526 0.00526 -0.61309 D6 2.90290 0.00033 0.00000 0.00365 0.00365 2.90656 D7 -0.00366 0.00001 0.00000 0.00130 0.00130 -0.00236 D8 -2.10475 0.00012 0.00000 0.00194 0.00194 -2.10282 D9 2.16190 0.00018 0.00000 0.00222 0.00222 2.16412 D10 -2.16846 -0.00017 0.00000 0.00029 0.00029 -2.16816 D11 2.01364 -0.00007 0.00000 0.00093 0.00093 2.01457 D12 -0.00289 -0.00001 0.00000 0.00121 0.00121 -0.00168 D13 2.09794 -0.00011 0.00000 0.00054 0.00055 2.09848 D14 -0.00315 0.00000 0.00000 0.00118 0.00118 -0.00197 D15 -2.01968 0.00006 0.00000 0.00146 0.00146 -2.01822 D16 -1.12430 0.00014 0.00000 -0.00452 -0.00452 -1.12882 D17 -3.07331 0.00020 0.00000 -0.00117 -0.00117 -3.07448 D18 0.59819 0.00041 0.00000 0.00322 0.00322 0.60141 D19 1.63688 0.00019 0.00000 -0.00264 -0.00264 1.63424 D20 -0.31213 0.00025 0.00000 0.00072 0.00072 -0.31141 D21 -2.92382 0.00046 0.00000 0.00511 0.00510 -2.91872 D22 -0.00664 0.00002 0.00000 0.00149 0.00149 -0.00515 D23 2.08532 0.00005 0.00000 0.00303 0.00303 2.08835 D24 -2.18256 0.00007 0.00000 0.00329 0.00329 -2.17927 D25 2.16757 0.00000 0.00000 -0.00006 -0.00006 2.16751 D26 -2.02366 0.00003 0.00000 0.00148 0.00148 -2.02218 D27 -0.00835 0.00005 0.00000 0.00174 0.00174 -0.00661 D28 -2.10087 0.00002 0.00000 0.00033 0.00033 -2.10054 D29 -0.00891 0.00006 0.00000 0.00187 0.00187 -0.00704 D30 2.00639 0.00007 0.00000 0.00213 0.00213 2.00853 D31 1.13194 -0.00017 0.00000 0.00316 0.00316 1.13510 D32 -1.63075 -0.00019 0.00000 0.00293 0.00293 -1.62783 D33 -0.59098 -0.00045 0.00000 -0.00447 -0.00447 -0.59545 D34 2.92951 -0.00048 0.00000 -0.00470 -0.00470 2.92481 D35 3.07869 -0.00019 0.00000 0.00057 0.00057 3.07926 D36 0.31600 -0.00021 0.00000 0.00034 0.00034 0.31633 D37 -1.12785 0.00007 0.00000 -0.00350 -0.00350 -1.13136 D38 0.61955 -0.00032 0.00000 -0.00672 -0.00672 0.61283 D39 -3.06256 -0.00028 0.00000 -0.00240 -0.00239 -3.06496 D40 1.63558 0.00004 0.00000 -0.00357 -0.00357 1.63202 D41 -2.90020 -0.00035 0.00000 -0.00679 -0.00679 -2.90698 D42 -0.29912 -0.00032 0.00000 -0.00246 -0.00246 -0.30158 Item Value Threshold Converged? Maximum Force 0.001803 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.016074 0.001800 NO RMS Displacement 0.003163 0.001200 NO Predicted change in Energy=-1.579269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940283 1.200436 -1.945750 2 6 0 -0.250766 0.921235 -1.302528 3 6 0 -0.282065 0.218152 -0.112863 4 6 0 0.452902 -1.708805 -0.655463 5 6 0 0.698914 -1.587477 -2.010099 6 6 0 1.669829 -0.730019 -2.492345 7 1 0 0.923544 1.686028 -2.903615 8 1 0 -1.149913 0.938474 -1.894617 9 1 0 -0.084475 -1.881786 -2.687463 10 1 0 2.570355 -0.592670 -1.922674 11 1 0 1.787935 -0.606236 -3.552680 12 1 0 1.813826 1.405815 -1.354893 13 1 0 -1.227037 -0.036076 0.329605 14 1 0 0.519451 0.353693 0.589372 15 1 0 1.276378 -1.616663 0.028230 16 1 0 -0.345875 -2.339341 -0.312476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382131 0.000000 3 C 2.412154 1.382247 0.000000 4 C 3.219637 2.798384 2.132547 0.000000 5 C 2.799081 2.774200 2.796805 1.382128 0.000000 6 C 2.134867 2.798390 3.220380 2.411030 1.382198 7 H 1.074051 2.127767 3.375862 4.098851 3.400686 8 H 2.107168 1.076723 2.108713 3.333558 3.132400 9 H 3.331720 3.130914 3.328265 2.108962 1.076633 10 H 2.423406 3.261168 3.474068 2.708355 2.121220 11 H 2.562186 3.398919 4.098396 3.375179 2.127994 12 H 1.074416 2.121344 2.710339 3.470183 3.260693 13 H 3.376904 2.129180 1.073957 2.567212 3.404460 14 H 2.705719 2.120053 1.074213 2.409967 3.249246 15 H 3.456241 3.247154 2.411472 1.074262 2.118750 16 H 4.105095 3.408901 2.566065 1.073900 2.130447 6 7 8 9 10 6 C 0.000000 7 H 2.561907 0.000000 8 H 3.330479 2.424074 0.000000 9 H 2.107657 3.713774 3.117311 0.000000 10 H 1.074401 2.977701 4.023132 3.048745 0.000000 11 H 1.074049 2.534350 3.710290 2.425190 1.808116 12 H 2.424111 1.808221 3.048517 4.023382 2.211030 13 H 4.103266 4.247865 2.429581 3.716826 4.450028 14 H 3.463348 3.760235 3.049418 4.012449 3.378193 15 H 2.700785 4.430347 4.014094 3.049131 2.555184 16 H 3.377100 4.952678 3.727428 2.432746 3.761382 11 12 13 14 15 11 H 0.000000 12 H 2.979813 0.000000 13 H 4.948462 3.763433 0.000000 14 H 4.437016 2.561744 1.808209 0.000000 15 H 3.755738 3.367083 2.975932 2.184061 0.000000 16 H 4.249202 4.447149 2.548283 2.968931 1.808327 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 1.067972 1.204882 -0.181382 2 6 0 1.387462 -0.000374 0.414915 3 6 0 1.065283 -1.207267 -0.176878 4 6 0 -1.067259 -1.204858 -0.180497 5 6 0 -1.386737 0.000015 0.416575 6 6 0 -1.066891 1.206171 -0.177864 7 1 0 1.268957 2.122732 0.338948 8 1 0 1.560474 0.002701 1.477642 9 1 0 -1.556835 0.000061 1.479686 10 1 0 -1.106294 1.283617 -1.248745 11 1 0 -1.265386 2.123328 0.344635 12 1 0 1.104730 1.280174 -1.252526 13 1 0 1.271907 -2.125132 0.341016 14 1 0 1.091929 -1.281534 -1.248189 15 1 0 -1.092104 -1.271525 -1.252400 16 1 0 -1.276355 -2.125838 0.330714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352259 3.7731981 2.3877006 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 228.9827659327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602766610 A.U. after 10 cycles Convg = 0.7128D-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 -0.000647334 0.000247460 -0.000346531 2 6 0.000485247 0.000036507 0.000524052 3 6 -0.000341838 0.000810728 -0.000324641 4 6 0.000205118 -0.000420583 -0.000735429 5 6 0.000593740 0.000059530 0.000592543 6 6 -0.000404207 -0.000354054 -0.000615553 7 1 -0.000013107 0.000315715 0.000180628 8 1 0.000155437 -0.000075358 0.000315325 9 1 0.000157684 -0.000105371 0.000286076 10 1 -0.000293117 0.000460680 0.000282811 11 1 0.000179680 -0.000274357 0.000004137 12 1 0.000128408 -0.000650719 -0.000032120 13 1 -0.000041400 -0.000058241 -0.000089445 14 1 -0.000065689 0.000263820 0.000098566 15 1 0.000057494 -0.000327878 0.000037922 16 1 -0.000156114 0.000072121 -0.000178342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810728 RMS 0.000344678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000762220 RMS 0.000227813 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18536 -0.00046 0.00718 0.01315 0.01534 Eigenvalues --- 0.01707 0.03501 0.03855 0.05039 0.05938 Eigenvalues --- 0.06162 0.06235 0.06281 0.06370 0.07485 Eigenvalues --- 0.07704 0.07992 0.08083 0.08246 0.08575 Eigenvalues --- 0.09619 0.10089 0.14891 0.14915 0.15869 Eigenvalues --- 0.17845 0.19187 0.28054 0.35252 0.35383 Eigenvalues --- 0.36914 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37278 Eigenvalues --- 0.39926 0.496411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.67157 -0.47604 0.20213 0.20069 -0.18751 R5 D20 D36 A10 A16 1 -0.18666 0.13657 -0.13337 -0.11946 -0.10118 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05437 0.20213 0.00047 -0.18536 2 R2 -0.58942 -0.47604 -0.00058 -0.00046 3 R3 0.00001 0.00092 0.00021 0.00718 4 R4 0.00001 0.00162 0.00000 0.01315 5 R5 -0.05476 -0.18666 -0.00004 0.01534 6 R6 0.00002 0.01649 -0.00001 0.01707 7 R7 0.58770 0.67157 -0.00033 0.03501 8 R8 0.00001 -0.00070 -0.00004 0.03855 9 R9 0.00001 -0.00015 0.00001 0.05039 10 R10 -0.05457 -0.18751 -0.00005 0.05938 11 R11 0.00001 -0.00034 -0.00004 0.06162 12 R12 0.00001 -0.00150 -0.00013 0.06235 13 R13 0.05435 0.20069 -0.00022 0.06281 14 R14 0.00002 0.01462 0.00000 0.06370 15 R15 0.00001 0.00245 -0.00004 0.07485 16 R16 0.00001 0.00137 -0.00008 0.07704 17 A1 0.11136 0.08903 -0.00022 0.07992 18 A2 -0.03854 -0.03043 -0.00001 0.08083 19 A3 -0.01552 -0.00868 0.00000 0.08246 20 A4 0.03546 -0.02712 -0.00005 0.08575 21 A5 -0.00354 0.01608 -0.00001 0.09619 22 A6 -0.02179 -0.00181 0.00000 0.10089 23 A7 0.00012 0.00363 -0.00002 0.14891 24 A8 0.00345 0.01452 -0.00002 0.14915 25 A9 -0.00374 -0.00178 0.00000 0.15869 26 A10 -0.11044 -0.11946 0.00073 0.17845 27 A11 0.03925 0.04342 0.00008 0.19187 28 A12 0.01494 0.03326 0.00115 0.28054 29 A13 -0.03515 0.00077 -0.00001 0.35252 30 A14 0.00234 -0.04561 0.00015 0.35383 31 A15 0.02143 0.00855 0.00006 0.36914 32 A16 -0.11033 -0.10118 0.00006 0.37220 33 A17 0.00215 -0.04571 0.00000 0.37230 34 A18 -0.03501 -0.01360 0.00000 0.37230 35 A19 0.01488 0.03334 0.00000 0.37230 36 A20 0.03913 0.04006 0.00000 0.37230 37 A21 0.02143 0.00943 -0.00001 0.37230 38 A22 -0.00023 0.00010 -0.00001 0.37231 39 A23 -0.00351 0.00093 0.00002 0.37245 40 A24 0.00358 0.01506 0.00001 0.37278 41 A25 0.11127 0.07115 -0.00087 0.39926 42 A26 -0.00334 0.01938 -0.00104 0.49641 43 A27 0.03530 -0.02049 0.000001000.00000 44 A28 -0.01570 -0.00790 0.000001000.00000 45 A29 -0.03839 -0.02602 0.000001000.00000 46 A30 -0.02180 -0.00261 0.000001000.00000 47 D1 0.05516 0.07867 0.000001000.00000 48 D2 0.05642 0.03051 0.000001000.00000 49 D3 0.15859 0.09270 0.000001000.00000 50 D4 0.15985 0.04454 0.000001000.00000 51 D5 -0.00244 0.00882 0.000001000.00000 52 D6 -0.00118 -0.03934 0.000001000.00000 53 D7 -0.00022 0.00457 0.000001000.00000 54 D8 -0.00288 -0.00573 0.000001000.00000 55 D9 0.01567 -0.00480 0.000001000.00000 56 D10 -0.01589 0.01461 0.000001000.00000 57 D11 -0.01855 0.00431 0.000001000.00000 58 D12 0.00000 0.00525 0.000001000.00000 59 D13 0.00266 0.01635 0.000001000.00000 60 D14 -0.00001 0.00605 0.000001000.00000 61 D15 0.01855 0.00699 0.000001000.00000 62 D16 0.05718 0.02247 0.000001000.00000 63 D17 0.16013 0.08498 0.000001000.00000 64 D18 -0.00080 -0.09180 0.000001000.00000 65 D19 0.05741 0.07406 0.000001000.00000 66 D20 0.16035 0.13657 0.000001000.00000 67 D21 -0.00058 -0.04020 0.000001000.00000 68 D22 0.00012 -0.00007 0.000001000.00000 69 D23 -0.00204 0.00468 0.000001000.00000 70 D24 0.01620 0.00222 0.000001000.00000 71 D25 -0.01617 -0.00009 0.000001000.00000 72 D26 -0.01834 0.00466 0.000001000.00000 73 D27 -0.00009 0.00220 0.000001000.00000 74 D28 0.00214 -0.00173 0.000001000.00000 75 D29 -0.00002 0.00302 0.000001000.00000 76 D30 0.01823 0.00056 0.000001000.00000 77 D31 -0.05714 -0.01313 0.000001000.00000 78 D32 -0.05741 -0.06395 0.000001000.00000 79 D33 0.00075 0.09005 0.000001000.00000 80 D34 0.00048 0.03923 0.000001000.00000 81 D35 -0.16021 -0.08255 0.000001000.00000 82 D36 -0.16048 -0.13337 0.000001000.00000 83 D37 -0.05539 -0.07882 0.000001000.00000 84 D38 0.00229 -0.01560 0.000001000.00000 85 D39 -0.15871 -0.09073 0.000001000.00000 86 D40 -0.05659 -0.03099 0.000001000.00000 87 D41 0.00109 0.03224 0.000001000.00000 88 D42 -0.15991 -0.04290 0.000001000.00000 RFO step: Lambda0=1.175663432D-06 Lambda=-8.63402247D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.05850958 RMS(Int)= 0.00467947 Iteration 2 RMS(Cart)= 0.00447023 RMS(Int)= 0.00152823 Iteration 3 RMS(Cart)= 0.00003795 RMS(Int)= 0.00152763 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00152763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61185 -0.00030 0.00000 -0.03221 -0.03234 2.57951 R2 4.03431 0.00024 0.00000 0.19172 0.19113 4.22544 R3 2.02966 -0.00002 0.00000 -0.00325 -0.00325 2.02641 R4 2.03035 -0.00004 0.00000 -0.00345 -0.00345 2.02690 R5 2.61207 -0.00063 0.00000 -0.01344 -0.01322 2.59885 R6 2.03471 -0.00030 0.00000 -0.00153 -0.00153 2.03318 R7 4.02993 0.00076 0.00000 0.10430 0.10488 4.13481 R8 2.02948 0.00001 0.00000 -0.00037 -0.00037 2.02912 R9 2.02997 0.00005 0.00000 0.00370 0.00370 2.03367 R10 2.61184 -0.00062 0.00000 -0.01139 -0.01137 2.60048 R11 2.03006 0.00004 0.00000 0.00305 0.00305 2.03311 R12 2.02938 0.00002 0.00000 0.00022 0.00022 2.02960 R13 2.61198 -0.00032 0.00000 -0.03714 -0.03721 2.57476 R14 2.03454 -0.00027 0.00000 -0.00136 -0.00136 2.03318 R15 2.03032 -0.00004 0.00000 -0.00345 -0.00345 2.02687 R16 2.02966 -0.00002 0.00000 -0.00302 -0.00302 2.02664 A1 1.80387 0.00010 0.00000 -0.04114 -0.04252 1.76135 A2 2.08626 -0.00003 0.00000 0.02437 0.02183 2.10809 A3 2.07524 0.00002 0.00000 0.02394 0.01787 2.09311 A4 1.75770 0.00027 0.00000 -0.01284 -0.01095 1.74674 A5 1.60662 -0.00051 0.00000 -0.10103 -0.10051 1.50610 A6 2.00060 0.00006 0.00000 0.03069 0.02647 2.02707 A7 2.12094 0.00038 0.00000 0.00987 0.00818 2.12912 A8 2.04933 -0.00011 0.00000 0.02650 0.02490 2.07423 A9 2.05163 -0.00028 0.00000 -0.00083 -0.00291 2.04872 A10 1.80578 -0.00006 0.00000 -0.04161 -0.04267 1.76311 A11 2.08855 -0.00007 0.00000 0.00616 0.00477 2.09332 A12 2.07324 0.00000 0.00000 0.00097 0.00168 2.07491 A13 1.76622 0.00015 0.00000 -0.02836 -0.02827 1.73795 A14 1.59399 0.00002 0.00000 0.04185 0.04230 1.63629 A15 2.00101 0.00002 0.00000 0.00936 0.00956 2.01057 A16 1.80431 0.00005 0.00000 -0.02547 -0.02677 1.77754 A17 1.59555 -0.00001 0.00000 0.02877 0.02946 1.62501 A18 1.76494 0.00012 0.00000 -0.02082 -0.02099 1.74395 A19 2.07122 0.00002 0.00000 0.01101 0.01109 2.08231 A20 2.09090 -0.00012 0.00000 -0.00770 -0.00800 2.08290 A21 2.00123 0.00003 0.00000 0.00775 0.00783 2.00905 A22 2.11934 0.00039 0.00000 0.00920 0.00674 2.12608 A23 2.05231 -0.00028 0.00000 -0.00053 -0.00132 2.05099 A24 2.05013 -0.00011 0.00000 0.01998 0.01968 2.06981 A25 1.80450 0.00004 0.00000 -0.05639 -0.05761 1.74689 A26 1.60588 -0.00049 0.00000 -0.09173 -0.09188 1.51400 A27 1.75801 0.00031 0.00000 -0.01388 -0.01166 1.74635 A28 2.07496 0.00002 0.00000 0.01530 0.00806 2.08302 A29 2.08654 -0.00003 0.00000 0.03516 0.03240 2.11894 A30 2.00044 0.00007 0.00000 0.03225 0.02809 2.02853 D1 1.13169 -0.00023 0.00000 0.04217 0.04157 1.17326 D2 -1.63185 -0.00014 0.00000 -0.06295 -0.06406 -1.69591 D3 3.06432 0.00016 0.00000 0.00904 0.00802 3.07234 D4 0.30078 0.00025 0.00000 -0.09609 -0.09760 0.20318 D5 -0.61309 0.00031 0.00000 0.17921 0.18048 -0.43261 D6 2.90656 0.00040 0.00000 0.07408 0.07485 2.98141 D7 -0.00236 0.00000 0.00000 0.07591 0.07569 0.07332 D8 -2.10282 0.00011 0.00000 0.09729 0.09497 -2.00785 D9 2.16412 0.00012 0.00000 0.08680 0.08543 2.24955 D10 -2.16816 -0.00012 0.00000 0.07046 0.07181 -2.09635 D11 2.01457 -0.00001 0.00000 0.09184 0.09110 2.10567 D12 -0.00168 -0.00001 0.00000 0.08134 0.08156 0.07988 D13 2.09848 -0.00011 0.00000 0.06354 0.06537 2.16385 D14 -0.00197 0.00001 0.00000 0.08492 0.08465 0.08268 D15 -2.01822 0.00001 0.00000 0.07443 0.07511 -1.94311 D16 -1.12882 0.00029 0.00000 -0.11830 -0.11780 -1.24661 D17 -3.07448 0.00017 0.00000 -0.05650 -0.05576 -3.13023 D18 0.60141 0.00028 0.00000 -0.09302 -0.09261 0.50880 D19 1.63424 0.00024 0.00000 -0.00738 -0.00791 1.62633 D20 -0.31141 0.00012 0.00000 0.05441 0.05412 -0.25729 D21 -2.91872 0.00023 0.00000 0.01790 0.01728 -2.90144 D22 -0.00515 0.00002 0.00000 0.07502 0.07511 0.06996 D23 2.08835 0.00004 0.00000 0.09057 0.09023 2.17858 D24 -2.17927 0.00008 0.00000 0.10261 0.10210 -2.07717 D25 2.16751 -0.00002 0.00000 0.05290 0.05380 2.22131 D26 -2.02218 0.00000 0.00000 0.06846 0.06892 -1.95326 D27 -0.00661 0.00004 0.00000 0.08049 0.08079 0.07417 D28 -2.10054 0.00002 0.00000 0.06875 0.06924 -2.03130 D29 -0.00704 0.00004 0.00000 0.08430 0.08436 0.07732 D30 2.00853 0.00008 0.00000 0.09634 0.09622 2.10475 D31 1.13510 -0.00031 0.00000 0.05093 0.05071 1.18580 D32 -1.62783 -0.00025 0.00000 -0.03807 -0.03760 -1.66543 D33 -0.59545 -0.00032 0.00000 0.02826 0.02821 -0.56724 D34 2.92481 -0.00027 0.00000 -0.06074 -0.06010 2.86472 D35 3.07926 -0.00018 0.00000 0.00321 0.00291 3.08217 D36 0.31633 -0.00012 0.00000 -0.08578 -0.08540 0.23093 D37 -1.13136 0.00029 0.00000 -0.11164 -0.11108 -1.24243 D38 0.61283 -0.00026 0.00000 -0.24967 -0.25055 0.36228 D39 -3.06496 -0.00011 0.00000 -0.07163 -0.07030 -3.13526 D40 1.63202 0.00020 0.00000 -0.02699 -0.02623 1.60579 D41 -2.90698 -0.00036 0.00000 -0.16502 -0.16571 -3.07269 D42 -0.30158 -0.00020 0.00000 0.01301 0.01454 -0.28704 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.201169 0.001800 NO RMS Displacement 0.060607 0.001200 NO Predicted change in Energy=-4.863356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891560 1.241829 -1.958426 2 6 0 -0.258966 0.896969 -1.309865 3 6 0 -0.245376 0.253536 -0.094497 4 6 0 0.445173 -1.737507 -0.683088 5 6 0 0.692568 -1.565208 -2.025770 6 6 0 1.708246 -0.774990 -2.473404 7 1 0 0.859675 1.686091 -2.933877 8 1 0 -1.184611 0.899192 -1.858284 9 1 0 -0.086876 -1.841130 -2.714190 10 1 0 2.524088 -0.544929 -1.816220 11 1 0 1.891602 -0.640784 -3.521507 12 1 0 1.796271 1.389074 -1.401413 13 1 0 -1.170443 -0.011774 0.381768 14 1 0 0.582132 0.420639 0.572929 15 1 0 1.267654 -1.721295 0.010292 16 1 0 -0.399411 -2.324950 -0.374706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365016 0.000000 3 C 2.396577 1.375250 0.000000 4 C 3.271420 2.798057 2.188046 0.000000 5 C 2.814887 2.735005 2.813785 1.376113 0.000000 6 C 2.236008 2.831818 3.245566 2.393120 1.362506 7 H 1.072329 2.124026 3.366814 4.118117 3.379871 8 H 2.106635 1.075912 2.099996 3.315035 3.102437 9 H 3.321618 3.082033 3.357907 2.102187 1.075913 10 H 2.424433 3.175037 3.357351 2.651060 2.106975 11 H 2.643395 3.446881 4.136530 3.369210 2.128255 12 H 1.072589 2.115313 2.676901 3.480942 3.214928 13 H 3.361530 2.125612 1.073763 2.592737 3.417632 14 H 2.679152 2.116424 1.076173 2.500786 3.272464 15 H 3.577345 3.305857 2.490019 1.075878 2.121470 16 H 4.110558 3.357829 2.598237 1.074016 2.120292 6 7 8 9 10 6 C 0.000000 7 H 2.643677 0.000000 8 H 3.398511 2.440331 0.000000 9 H 2.101689 3.658621 3.073590 0.000000 10 H 1.072575 2.999480 3.980163 3.050184 0.000000 11 H 1.072451 2.612381 3.821115 2.450911 1.821326 12 H 2.416626 1.820405 3.055220 3.962807 2.107641 13 H 4.125694 4.242361 2.418241 3.755744 4.331855 14 H 3.460897 3.738460 3.043220 4.045778 3.226693 15 H 2.694134 4.521599 4.046249 3.044982 2.509702 16 H 3.353972 4.921697 3.634919 2.409345 3.713931 11 12 13 14 15 11 H 0.000000 12 H 2.936700 0.000000 13 H 5.000733 3.734100 0.000000 14 H 4.427836 2.511976 1.815225 0.000000 15 H 3.745719 3.456405 3.000796 2.318272 0.000000 16 H 4.241168 4.434988 2.552945 3.065893 1.814313 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 1.125248 1.198287 -0.148195 2 6 0 1.367825 -0.016291 0.425589 3 6 0 1.083998 -1.196853 -0.220189 4 6 0 -1.102899 -1.197030 -0.149305 5 6 0 -1.366888 0.023563 0.428750 6 6 0 -1.109681 1.195106 -0.217589 7 1 0 1.294836 2.106281 0.396485 8 1 0 1.548878 -0.062942 1.485131 9 1 0 -1.522765 0.046152 1.493072 10 1 0 -1.015594 1.196368 -1.286029 11 1 0 -1.312682 2.142865 0.241423 12 1 0 1.088914 1.287756 -1.216428 13 1 0 1.278586 -2.134053 0.266389 14 1 0 1.119620 -1.222789 -1.295459 15 1 0 -1.195786 -1.305867 -1.215626 16 1 0 -1.269625 -2.094462 0.416672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5716869 3.6819458 2.3709840 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 228.7092342105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600540683 A.U. after 12 cycles Convg = 0.7521D-08 -V/T = 2.0014 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 -0.000599972 -0.000232080 -0.002929697 2 6 -0.002221720 0.015092678 -0.003179726 3 6 0.003015272 -0.018669261 0.006403346 4 6 -0.008960800 0.010274672 0.015871013 5 6 0.005741440 -0.008313499 -0.009277967 6 6 0.000039175 0.001565930 -0.002506011 7 1 0.000334194 0.001120237 0.000182116 8 1 0.001232490 -0.000640407 -0.001994448 9 1 0.000978368 0.000353858 -0.001192463 10 1 0.002886618 -0.004436730 -0.002110324 11 1 -0.000366191 0.000777982 -0.000011436 12 1 -0.001260979 0.003745024 0.000343643 13 1 0.000368704 0.000923140 0.000603025 14 1 -0.001080349 -0.001282825 -0.000399304 15 1 -0.001425279 0.000813159 -0.000467505 16 1 0.001319028 -0.001091878 0.000665740 ------------------------------------------------------------------- Cartesian Forces: Max 0.018669261 RMS 0.005312094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014075074 RMS 0.002747330 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18540 0.00056 0.01210 0.01426 0.01440 Eigenvalues --- 0.01660 0.03530 0.03626 0.04890 0.05908 Eigenvalues --- 0.05955 0.06107 0.06399 0.06583 0.07470 Eigenvalues --- 0.07750 0.07890 0.08090 0.08150 0.08671 Eigenvalues --- 0.09326 0.09839 0.15230 0.15293 0.15402 Eigenvalues --- 0.16736 0.18830 0.27179 0.35271 0.35429 Eigenvalues --- 0.36878 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37245 0.37279 Eigenvalues --- 0.39408 0.500811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.63766 -0.50973 0.20595 0.20557 -0.18706 R5 D20 A10 D36 A16 1 -0.18563 0.12347 -0.11676 -0.11112 -0.10052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05456 0.20595 -0.01391 -0.18540 2 R2 -0.59072 -0.50973 0.00010 0.00056 3 R3 0.00003 0.00144 -0.00284 0.01210 4 R4 0.00004 0.00264 -0.00197 0.01426 5 R5 -0.05553 -0.18563 0.00561 0.01440 6 R6 0.00008 0.01768 0.00057 0.01660 7 R7 0.58272 0.63766 0.00577 0.03530 8 R8 0.00005 -0.00065 -0.00187 0.03626 9 R9 0.00008 -0.00063 0.00040 0.04890 10 R10 -0.05654 -0.18706 0.00059 0.05908 11 R11 0.00008 -0.00057 0.00006 0.05955 12 R12 0.00006 -0.00159 0.00115 0.06107 13 R13 0.05335 0.20557 0.00564 0.06399 14 R14 0.00008 0.01563 0.00104 0.06583 15 R15 0.00004 0.00329 0.00108 0.07470 16 R16 0.00003 0.00196 -0.00220 0.07750 17 A1 0.11389 0.09446 -0.00208 0.07890 18 A2 -0.03030 -0.02630 0.00176 0.08090 19 A3 -0.00400 -0.00371 0.00008 0.08150 20 A4 0.03109 -0.03537 -0.00073 0.08671 21 A5 -0.00612 0.03746 0.00001 0.09326 22 A6 -0.01598 -0.00411 0.00231 0.09839 23 A7 -0.00367 -0.00889 -0.00056 0.15230 24 A8 0.00389 0.01254 0.00122 0.15293 25 A9 -0.00064 0.00215 0.00224 0.15402 26 A10 -0.10900 -0.11676 0.00351 0.16736 27 A11 0.03545 0.04296 0.00121 0.18830 28 A12 0.01433 0.03087 0.00133 0.27179 29 A13 -0.03588 0.00212 0.00206 0.35271 30 A14 0.00087 -0.04958 -0.00551 0.35429 31 A15 0.02083 0.00554 -0.00201 0.36878 32 A16 -0.10892 -0.10052 0.00102 0.37222 33 A17 0.00033 -0.04748 -0.00003 0.37230 34 A18 -0.03548 -0.01396 -0.00007 0.37230 35 A19 0.01715 0.03114 -0.00006 0.37230 36 A20 0.03407 0.04105 -0.00020 0.37230 37 A21 0.02092 0.00756 0.00040 0.37231 38 A22 0.00480 -0.00338 0.00036 0.37231 39 A23 -0.00501 0.00037 -0.00033 0.37245 40 A24 -0.00028 0.01018 -0.00176 0.37279 41 A25 0.11334 0.08051 -0.00197 0.39408 42 A26 -0.00590 0.03700 0.01633 0.50081 43 A27 0.03136 -0.02720 0.000001000.00000 44 A28 -0.00130 0.00299 0.000001000.00000 45 A29 -0.03187 -0.02855 0.000001000.00000 46 A30 -0.01597 -0.00523 0.000001000.00000 47 D1 0.05336 0.08427 0.000001000.00000 48 D2 0.05522 0.05893 0.000001000.00000 49 D3 0.15853 0.09562 0.000001000.00000 50 D4 0.16039 0.07028 0.000001000.00000 51 D5 -0.00497 -0.01394 0.000001000.00000 52 D6 -0.00311 -0.03928 0.000001000.00000 53 D7 0.00333 -0.01025 0.000001000.00000 54 D8 0.00177 -0.02243 0.000001000.00000 55 D9 0.01825 -0.02276 0.000001000.00000 56 D10 -0.01461 -0.00218 0.000001000.00000 57 D11 -0.01617 -0.01436 0.000001000.00000 58 D12 0.00031 -0.01469 0.000001000.00000 59 D13 0.00219 -0.00372 0.000001000.00000 60 D14 0.00062 -0.01590 0.000001000.00000 61 D15 0.01711 -0.01623 0.000001000.00000 62 D16 0.06184 0.03826 0.000001000.00000 63 D17 0.16455 0.09691 0.000001000.00000 64 D18 0.00205 -0.08077 0.000001000.00000 65 D19 0.06069 0.06482 0.000001000.00000 66 D20 0.16340 0.12347 0.000001000.00000 67 D21 0.00090 -0.05421 0.000001000.00000 68 D22 -0.00252 -0.01917 0.000001000.00000 69 D23 -0.00512 -0.01887 0.000001000.00000 70 D24 0.01122 -0.02368 0.000001000.00000 71 D25 -0.01280 -0.01092 0.000001000.00000 72 D26 -0.01541 -0.01062 0.000001000.00000 73 D27 0.00093 -0.01543 0.000001000.00000 74 D28 0.00314 -0.01585 0.000001000.00000 75 D29 0.00054 -0.01555 0.000001000.00000 76 D30 0.01688 -0.02036 0.000001000.00000 77 D31 -0.06390 -0.01451 0.000001000.00000 78 D32 -0.06186 -0.04423 0.000001000.00000 79 D33 -0.00334 0.09337 0.000001000.00000 80 D34 -0.00131 0.06366 0.000001000.00000 81 D35 -0.16546 -0.08141 0.000001000.00000 82 D36 -0.16343 -0.11112 0.000001000.00000 83 D37 -0.05240 -0.06682 0.000001000.00000 84 D38 0.00493 0.02263 0.000001000.00000 85 D39 -0.15835 -0.07865 0.000001000.00000 86 D40 -0.05520 -0.03839 0.000001000.00000 87 D41 0.00213 0.05105 0.000001000.00000 88 D42 -0.16115 -0.05022 0.000001000.00000 RFO step: Lambda0=1.037633989D-03 Lambda=-4.76841098D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03517294 RMS(Int)= 0.00153829 Iteration 2 RMS(Cart)= 0.00147719 RMS(Int)= 0.00094237 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00094237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57951 0.00244 0.00000 0.03629 0.03622 2.61572 R2 4.22544 0.00776 0.00000 -0.12377 -0.12416 4.10128 R3 2.02641 0.00029 0.00000 0.00265 0.00265 2.02906 R4 2.02690 -0.00037 0.00000 0.00160 0.00160 2.02850 R5 2.59885 0.01361 0.00000 0.01437 0.01442 2.61326 R6 2.03318 -0.00005 0.00000 0.00202 0.00202 2.03520 R7 4.13481 -0.00787 0.00000 -0.03094 -0.03055 4.10426 R8 2.02912 -0.00028 0.00000 -0.00005 -0.00005 2.02907 R9 2.03367 -0.00128 0.00000 -0.00405 -0.00405 2.02962 R10 2.60048 0.01408 0.00000 0.01601 0.01614 2.61662 R11 2.03311 -0.00138 0.00000 -0.00391 -0.00391 2.02921 R12 2.02960 -0.00025 0.00000 -0.00043 -0.00043 2.02917 R13 2.57476 0.00361 0.00000 0.04022 0.04011 2.61488 R14 2.03318 -0.00004 0.00000 0.00177 0.00177 2.03495 R15 2.02687 -0.00005 0.00000 0.00229 0.00229 2.02916 R16 2.02664 0.00005 0.00000 0.00208 0.00208 2.02872 A1 1.76135 -0.00061 0.00000 0.04150 0.04071 1.80206 A2 2.10809 -0.00029 0.00000 -0.02113 -0.02330 2.08479 A3 2.09311 -0.00006 0.00000 -0.00488 -0.00852 2.08459 A4 1.74674 0.00184 0.00000 0.02205 0.02324 1.76998 A5 1.50610 0.00126 0.00000 0.06355 0.06333 1.56944 A6 2.02707 -0.00051 0.00000 -0.01836 -0.02129 2.00578 A7 2.12912 0.00176 0.00000 0.00425 0.00352 2.13264 A8 2.07423 -0.00258 0.00000 -0.02293 -0.02337 2.05086 A9 2.04872 0.00035 0.00000 0.00278 0.00187 2.05059 A10 1.76311 0.00243 0.00000 0.03088 0.03022 1.79333 A11 2.09332 -0.00009 0.00000 0.00046 -0.00011 2.09321 A12 2.07491 -0.00004 0.00000 0.00313 0.00361 2.07852 A13 1.73795 -0.00027 0.00000 0.01838 0.01820 1.75615 A14 1.63629 -0.00155 0.00000 -0.04643 -0.04602 1.59027 A15 2.01057 -0.00023 0.00000 -0.00630 -0.00618 2.00440 A16 1.77754 0.00117 0.00000 0.02462 0.02414 1.80168 A17 1.62501 -0.00145 0.00000 -0.04377 -0.04343 1.58158 A18 1.74395 0.00067 0.00000 0.01860 0.01834 1.76230 A19 2.08231 0.00032 0.00000 0.00166 0.00188 2.08419 A20 2.08290 -0.00023 0.00000 0.00318 0.00280 2.08570 A21 2.00905 -0.00033 0.00000 -0.00581 -0.00566 2.00339 A22 2.12608 0.00166 0.00000 0.00345 0.00251 2.12860 A23 2.05099 -0.00007 0.00000 0.00262 0.00244 2.05343 A24 2.06981 -0.00202 0.00000 -0.01771 -0.01757 2.05224 A25 1.74689 -0.00018 0.00000 0.04776 0.04701 1.79390 A26 1.51400 0.00206 0.00000 0.07006 0.06997 1.58397 A27 1.74635 0.00064 0.00000 0.01112 0.01219 1.75855 A28 2.08302 -0.00047 0.00000 -0.00684 -0.01133 2.07169 A29 2.11894 0.00021 0.00000 -0.01866 -0.02051 2.09843 A30 2.02853 -0.00060 0.00000 -0.01857 -0.02129 2.00724 D1 1.17326 -0.00276 0.00000 -0.06523 -0.06558 1.10768 D2 -1.69591 -0.00080 0.00000 0.00267 0.00204 -1.69387 D3 3.07234 -0.00104 0.00000 -0.01779 -0.01873 3.05361 D4 0.20318 0.00092 0.00000 0.05011 0.04888 0.25206 D5 -0.43261 -0.00387 0.00000 -0.16293 -0.16217 -0.59478 D6 2.98141 -0.00191 0.00000 -0.09504 -0.09456 2.88685 D7 0.07332 -0.00045 0.00000 -0.00807 -0.00804 0.06528 D8 -2.00785 -0.00032 0.00000 -0.01481 -0.01601 -2.02386 D9 2.24955 -0.00007 0.00000 -0.00809 -0.00864 2.24091 D10 -2.09635 -0.00059 0.00000 -0.00755 -0.00697 -2.10332 D11 2.10567 -0.00045 0.00000 -0.01430 -0.01494 2.09073 D12 0.07988 -0.00021 0.00000 -0.00758 -0.00757 0.07231 D13 2.16385 -0.00031 0.00000 0.00021 0.00115 2.16500 D14 0.08268 -0.00018 0.00000 -0.00653 -0.00682 0.07586 D15 -1.94311 0.00007 0.00000 0.00019 0.00055 -1.94256 D16 -1.24661 0.00147 0.00000 0.08078 0.08082 -1.16580 D17 -3.13023 0.00021 0.00000 0.03757 0.03786 -3.09237 D18 0.50880 0.00108 0.00000 0.04534 0.04550 0.55430 D19 1.62633 -0.00091 0.00000 0.01000 0.00947 1.63580 D20 -0.25729 -0.00216 0.00000 -0.03321 -0.03348 -0.29077 D21 -2.90144 -0.00130 0.00000 -0.02545 -0.02584 -2.92728 D22 0.06996 -0.00040 0.00000 -0.00999 -0.00995 0.06001 D23 2.17858 -0.00024 0.00000 -0.01574 -0.01597 2.16262 D24 -2.07717 -0.00080 0.00000 -0.02868 -0.02905 -2.10622 D25 2.22131 0.00021 0.00000 0.00699 0.00743 2.22874 D26 -1.95326 0.00037 0.00000 0.00124 0.00141 -1.95184 D27 0.07417 -0.00019 0.00000 -0.01170 -0.01167 0.06251 D28 -2.03130 -0.00041 0.00000 -0.00685 -0.00653 -2.03783 D29 0.07732 -0.00025 0.00000 -0.01259 -0.01255 0.06477 D30 2.10475 -0.00081 0.00000 -0.02553 -0.02563 2.07912 D31 1.18580 -0.00166 0.00000 -0.07476 -0.07473 1.11107 D32 -1.66543 0.00035 0.00000 -0.02638 -0.02603 -1.69146 D33 -0.56724 -0.00075 0.00000 -0.03822 -0.03826 -0.60550 D34 2.86472 0.00125 0.00000 0.01016 0.01043 2.87515 D35 3.08217 -0.00016 0.00000 -0.03444 -0.03454 3.04763 D36 0.23093 0.00185 0.00000 0.01394 0.01416 0.24509 D37 -1.24243 0.00264 0.00000 0.07226 0.07267 -1.16976 D38 0.36228 0.00484 0.00000 0.17963 0.17882 0.54109 D39 -3.13526 0.00190 0.00000 0.03225 0.03314 -3.10212 D40 1.60579 0.00093 0.00000 0.02668 0.02721 1.63299 D41 -3.07269 0.00313 0.00000 0.13405 0.13336 -2.93933 D42 -0.28704 0.00019 0.00000 -0.01333 -0.01232 -0.29936 Item Value Threshold Converged? Maximum Force 0.014075 0.000450 NO RMS Force 0.002747 0.000300 NO Maximum Displacement 0.122048 0.001800 NO RMS Displacement 0.035105 0.001200 NO Predicted change in Energy=-2.250158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912529 1.219830 -1.971089 2 6 0 -0.257021 0.926960 -1.291135 3 6 0 -0.259249 0.238917 -0.091575 4 6 0 0.432421 -1.736699 -0.670877 5 6 0 0.708915 -1.592644 -2.019975 6 6 0 1.697073 -0.739172 -2.478064 7 1 0 0.859039 1.683975 -2.937842 8 1 0 -1.177496 0.955594 -1.849523 9 1 0 -0.048206 -1.900762 -2.721002 10 1 0 2.558921 -0.569521 -1.860444 11 1 0 1.863833 -0.621616 -3.532048 12 1 0 1.806359 1.432532 -1.416034 13 1 0 -1.190388 -0.008524 0.382412 14 1 0 0.571391 0.356054 0.579138 15 1 0 1.234129 -1.677504 0.041041 16 1 0 -0.398965 -2.342656 -0.363243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384181 0.000000 3 C 2.422360 1.382878 0.000000 4 C 3.265290 2.820484 2.171879 0.000000 5 C 2.820258 2.795111 2.830316 1.384654 0.000000 6 C 2.170304 2.829007 3.237157 2.420811 1.383733 7 H 1.073733 2.128451 3.382307 4.125790 3.406061 8 H 2.110167 1.076983 2.108835 3.351042 3.175077 9 H 3.350145 3.175552 3.396565 2.112091 1.076850 10 H 2.434055 3.239304 3.424113 2.701735 2.120084 11 H 2.594704 3.452216 4.133382 3.388015 2.136140 12 H 1.073434 2.128084 2.728671 3.533693 3.274266 13 H 3.386751 2.132384 1.073736 2.594132 3.447935 14 H 2.714064 2.123705 1.074030 2.441612 3.251419 15 H 3.542124 3.283512 2.433195 1.073810 2.128577 16 H 4.122680 3.401693 2.599585 1.073790 2.129478 6 7 8 9 10 6 C 0.000000 7 H 2.604869 0.000000 8 H 3.395651 2.421250 0.000000 9 H 2.110523 3.704113 3.192732 0.000000 10 H 1.073787 3.021362 4.035704 3.051208 0.000000 11 H 1.073550 2.584268 3.816826 2.439242 1.811110 12 H 2.419948 1.810122 3.052667 4.031525 2.184505 13 H 4.129601 4.253092 2.431300 3.810029 4.404819 14 H 3.437028 3.770314 3.052286 4.045743 3.280018 15 H 2.727760 4.507103 4.040219 3.053376 2.568724 16 H 3.381863 4.942154 3.700485 2.424320 3.759615 11 12 13 14 15 11 H 0.000000 12 H 2.949634 0.000000 13 H 5.002714 3.780416 0.000000 14 H 4.419060 2.581600 1.809830 0.000000 15 H 3.778676 3.481786 2.963159 2.205477 0.000000 16 H 4.257177 4.497095 2.574981 3.018726 1.809107 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 1.111080 1.196432 -0.148593 2 6 0 1.397215 -0.036116 0.412577 3 6 0 1.058887 -1.224634 -0.208158 4 6 0 -1.111990 -1.195237 -0.149081 5 6 0 -1.396950 0.036529 0.415558 6 6 0 -1.058222 1.224251 -0.208377 7 1 0 1.319787 2.090921 0.407495 8 1 0 1.595919 -0.066846 1.470624 9 1 0 -1.593975 0.067683 1.473772 10 1 0 -1.042378 1.256707 -1.281556 11 1 0 -1.259863 2.163366 0.271116 12 1 0 1.140482 1.309935 -1.215605 13 1 0 1.257497 -2.159821 0.280604 14 1 0 1.050010 -1.269245 -1.281224 15 1 0 -1.154150 -1.308748 -1.216042 16 1 0 -1.313454 -2.091295 0.407260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5094011 3.6917694 2.3472134 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 227.7930852536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602404252 A.U. after 13 cycles Convg = 0.2808D-08 -V/T = 2.0020 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 -0.002049200 -0.003638363 0.001159746 2 6 0.002102857 0.001016578 0.001275066 3 6 0.000953762 -0.000936922 -0.003756654 4 6 -0.000731401 0.003154324 -0.002844395 5 6 0.002815977 0.000313334 0.001468638 6 6 -0.004252511 -0.000513453 0.002685103 7 1 0.000219109 0.000404473 0.000164137 8 1 0.000689663 -0.000975907 -0.000018773 9 1 -0.000125533 0.001101105 0.000539213 10 1 0.000574354 -0.000457785 -0.000398807 11 1 -0.000502241 -0.000094575 -0.000013644 12 1 -0.000277179 0.000342703 0.000528353 13 1 -0.000061322 0.000045692 -0.000283870 14 1 0.000024577 0.000265460 -0.000099038 15 1 0.000200034 0.000584050 -0.000377676 16 1 0.000419055 -0.000610714 -0.000027399 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252511 RMS 0.001457309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004599741 RMS 0.000959679 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18454 0.00268 0.01107 0.01348 0.01654 Eigenvalues --- 0.01735 0.03522 0.03766 0.04976 0.06015 Eigenvalues --- 0.06183 0.06231 0.06298 0.06332 0.07456 Eigenvalues --- 0.07712 0.07900 0.08162 0.08269 0.08619 Eigenvalues --- 0.09584 0.10130 0.15108 0.15124 0.15759 Eigenvalues --- 0.17034 0.19175 0.26945 0.35304 0.35431 Eigenvalues --- 0.36959 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37246 0.37279 Eigenvalues --- 0.39356 0.509731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.63570 -0.51827 0.20090 0.19942 -0.19117 R5 D20 A10 D36 A16 1 -0.18933 0.12152 -0.11460 -0.10679 -0.09867 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05526 0.20090 -0.00071 -0.18454 2 R2 -0.58842 -0.51827 -0.00031 0.00268 3 R3 -0.00001 0.00144 -0.00250 0.01107 4 R4 -0.00001 0.00279 -0.00040 0.01348 5 R5 -0.05402 -0.18933 -0.00044 0.01654 6 R6 -0.00001 0.01686 -0.00077 0.01735 7 R7 0.58941 0.63570 0.00023 0.03522 8 R8 -0.00001 -0.00074 0.00015 0.03766 9 R9 -0.00001 -0.00060 0.00025 0.04976 10 R10 -0.05485 -0.19117 -0.00075 0.06015 11 R11 -0.00001 -0.00059 0.00016 0.06183 12 R12 -0.00001 -0.00156 0.00029 0.06231 13 R13 0.05395 0.19942 0.00015 0.06298 14 R14 -0.00001 0.01487 0.00056 0.06332 15 R15 -0.00001 0.00347 -0.00026 0.07456 16 R16 -0.00001 0.00188 0.00047 0.07712 17 A1 0.11042 0.09166 0.00086 0.07900 18 A2 -0.03755 -0.02940 0.00047 0.08162 19 A3 -0.01366 -0.01245 0.00025 0.08269 20 A4 0.03540 -0.03194 0.00024 0.08619 21 A5 -0.00321 0.03740 0.00005 0.09584 22 A6 -0.02028 -0.00604 -0.00104 0.10130 23 A7 -0.00361 -0.00844 -0.00045 0.15108 24 A8 0.00531 0.01422 -0.00021 0.15124 25 A9 -0.00162 0.00143 0.00020 0.15759 26 A10 -0.11117 -0.11460 -0.00247 0.17034 27 A11 0.03838 0.04423 0.00028 0.19175 28 A12 0.01220 0.02903 -0.00087 0.26945 29 A13 -0.03580 -0.00081 -0.00037 0.35304 30 A14 0.00441 -0.04745 -0.00012 0.35431 31 A15 0.02058 0.00639 0.00037 0.36959 32 A16 -0.11079 -0.09867 0.00021 0.37221 33 A17 0.00361 -0.04638 0.00001 0.37230 34 A18 -0.03527 -0.01540 -0.00002 0.37230 35 A19 0.01462 0.02945 -0.00002 0.37230 36 A20 0.03680 0.04190 -0.00006 0.37230 37 A21 0.02066 0.00797 0.00017 0.37231 38 A22 0.00365 -0.00368 -0.00002 0.37231 39 A23 -0.00513 -0.00002 0.00027 0.37246 40 A24 0.00157 0.01173 0.00019 0.37279 41 A25 0.11046 0.07860 -0.00008 0.39356 42 A26 -0.00305 0.03653 -0.00787 0.50973 43 A27 0.03527 -0.02408 0.000001000.00000 44 A28 -0.01191 -0.00582 0.000001000.00000 45 A29 -0.03850 -0.03118 0.000001000.00000 46 A30 -0.02040 -0.00687 0.000001000.00000 47 D1 0.05691 0.08426 0.000001000.00000 48 D2 0.05687 0.05963 0.000001000.00000 49 D3 0.16030 0.09471 0.000001000.00000 50 D4 0.16026 0.07008 0.000001000.00000 51 D5 -0.00131 -0.01139 0.000001000.00000 52 D6 -0.00134 -0.03602 0.000001000.00000 53 D7 0.00265 -0.01245 0.000001000.00000 54 D8 -0.00017 -0.02760 0.000001000.00000 55 D9 0.01764 -0.02596 0.000001000.00000 56 D10 -0.01551 -0.00359 0.000001000.00000 57 D11 -0.01832 -0.01874 0.000001000.00000 58 D12 -0.00052 -0.01709 0.000001000.00000 59 D13 0.00264 -0.00272 0.000001000.00000 60 D14 -0.00017 -0.01787 0.000001000.00000 61 D15 0.01763 -0.01622 0.000001000.00000 62 D16 0.05422 0.03364 0.000001000.00000 63 D17 0.15879 0.09453 0.000001000.00000 64 D18 -0.00306 -0.08196 0.000001000.00000 65 D19 0.05553 0.06063 0.000001000.00000 66 D20 0.16010 0.12152 0.000001000.00000 67 D21 -0.00175 -0.05497 0.000001000.00000 68 D22 -0.00282 -0.02034 0.000001000.00000 69 D23 -0.00334 -0.01759 0.000001000.00000 70 D24 0.01493 -0.02122 0.000001000.00000 71 D25 -0.01758 -0.01595 0.000001000.00000 72 D26 -0.01810 -0.01319 0.000001000.00000 73 D27 0.00018 -0.01683 0.000001000.00000 74 D28 0.00047 -0.01980 0.000001000.00000 75 D29 -0.00006 -0.01705 0.000001000.00000 76 D30 0.01822 -0.02068 0.000001000.00000 77 D31 -0.05591 -0.00944 0.000001000.00000 78 D32 -0.05642 -0.03865 0.000001000.00000 79 D33 0.00206 0.09604 0.000001000.00000 80 D34 0.00155 0.06683 0.000001000.00000 81 D35 -0.15954 -0.07758 0.000001000.00000 82 D36 -0.16005 -0.10679 0.000001000.00000 83 D37 -0.05551 -0.06553 0.000001000.00000 84 D38 0.00185 0.02179 0.000001000.00000 85 D39 -0.15995 -0.07679 0.000001000.00000 86 D40 -0.05623 -0.03851 0.000001000.00000 87 D41 0.00113 0.04880 0.000001000.00000 88 D42 -0.16067 -0.04977 0.000001000.00000 RFO step: Lambda0=2.731327472D-06 Lambda=-8.16591809D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02379127 RMS(Int)= 0.00034782 Iteration 2 RMS(Cart)= 0.00033207 RMS(Int)= 0.00014021 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61572 -0.00387 0.00000 -0.00567 -0.00570 2.61003 R2 4.10128 -0.00173 0.00000 -0.08848 -0.08850 4.01278 R3 2.02906 0.00002 0.00000 0.00084 0.00084 2.02991 R4 2.02850 0.00011 0.00000 0.00177 0.00177 2.03027 R5 2.61326 -0.00373 0.00000 -0.00781 -0.00777 2.60549 R6 2.03520 -0.00061 0.00000 -0.00269 -0.00269 2.03252 R7 4.10426 -0.00223 0.00000 -0.07576 -0.07575 4.02851 R8 2.02907 -0.00008 0.00000 0.00044 0.00044 2.02951 R9 2.02962 -0.00001 0.00000 0.00034 0.00034 2.02996 R10 2.61662 -0.00403 0.00000 -0.00997 -0.01000 2.60662 R11 2.02921 -0.00007 0.00000 0.00053 0.00053 2.02974 R12 2.02917 0.00001 0.00000 0.00051 0.00051 2.02968 R13 2.61488 -0.00460 0.00000 -0.00687 -0.00685 2.60803 R14 2.03495 -0.00058 0.00000 -0.00239 -0.00239 2.03256 R15 2.02916 0.00016 0.00000 0.00148 0.00148 2.03064 R16 2.02872 -0.00007 0.00000 0.00084 0.00084 2.02956 A1 1.80206 -0.00021 0.00000 0.00952 0.00943 1.81149 A2 2.08479 -0.00003 0.00000 -0.00240 -0.00256 2.08222 A3 2.08459 -0.00016 0.00000 -0.01135 -0.01182 2.07277 A4 1.76998 0.00006 0.00000 0.00315 0.00322 1.77320 A5 1.56944 0.00061 0.00000 0.03049 0.03064 1.60007 A6 2.00578 -0.00002 0.00000 -0.00727 -0.00764 1.99814 A7 2.13264 -0.00062 0.00000 -0.00820 -0.00851 2.12413 A8 2.05086 0.00028 0.00000 -0.00265 -0.00295 2.04791 A9 2.05059 0.00021 0.00000 -0.00197 -0.00225 2.04834 A10 1.79333 0.00021 0.00000 0.01256 0.01255 1.80588 A11 2.09321 0.00002 0.00000 -0.00319 -0.00336 2.08985 A12 2.07852 -0.00028 0.00000 -0.00701 -0.00710 2.07142 A13 1.75615 -0.00024 0.00000 0.00681 0.00686 1.76301 A14 1.59027 0.00024 0.00000 0.00570 0.00572 1.59599 A15 2.00440 0.00015 0.00000 -0.00220 -0.00231 2.00209 A16 1.80168 0.00007 0.00000 0.00736 0.00725 1.80893 A17 1.58158 0.00000 0.00000 0.00785 0.00795 1.58953 A18 1.76230 0.00020 0.00000 0.00699 0.00700 1.76930 A19 2.08419 -0.00018 0.00000 -0.00942 -0.00952 2.07467 A20 2.08570 -0.00010 0.00000 0.00014 0.00009 2.08579 A21 2.00339 0.00015 0.00000 -0.00188 -0.00199 2.00140 A22 2.12860 -0.00055 0.00000 -0.00574 -0.00609 2.12250 A23 2.05343 0.00008 0.00000 -0.00359 -0.00387 2.04957 A24 2.05224 0.00036 0.00000 -0.00334 -0.00358 2.04866 A25 1.79390 0.00036 0.00000 0.01508 0.01503 1.80893 A26 1.58397 0.00041 0.00000 0.02416 0.02414 1.60811 A27 1.75855 -0.00029 0.00000 0.00591 0.00606 1.76460 A28 2.07169 -0.00011 0.00000 -0.00429 -0.00477 2.06692 A29 2.09843 -0.00013 0.00000 -0.00962 -0.00988 2.08854 A30 2.00724 0.00001 0.00000 -0.00762 -0.00798 1.99926 D1 1.10768 0.00016 0.00000 -0.00369 -0.00371 1.10397 D2 -1.69387 0.00056 0.00000 0.03958 0.03953 -1.65434 D3 3.05361 0.00008 0.00000 0.00575 0.00568 3.05929 D4 0.25206 0.00048 0.00000 0.04901 0.04892 0.30098 D5 -0.59478 -0.00039 0.00000 -0.04214 -0.04197 -0.63675 D6 2.88685 0.00001 0.00000 0.00112 0.00128 2.88813 D7 0.06528 -0.00019 0.00000 -0.02976 -0.02974 0.03554 D8 -2.02386 -0.00025 0.00000 -0.03398 -0.03412 -2.05798 D9 2.24091 -0.00032 0.00000 -0.03205 -0.03213 2.20878 D10 -2.10332 -0.00010 0.00000 -0.03229 -0.03216 -2.13548 D11 2.09073 -0.00015 0.00000 -0.03652 -0.03654 2.05419 D12 0.07231 -0.00023 0.00000 -0.03459 -0.03455 0.03776 D13 2.16500 -0.00022 0.00000 -0.03194 -0.03179 2.13322 D14 0.07586 -0.00027 0.00000 -0.03616 -0.03617 0.03969 D15 -1.94256 -0.00035 0.00000 -0.03423 -0.03418 -1.97673 D16 -1.16580 -0.00007 0.00000 0.03051 0.03059 -1.13521 D17 -3.09237 0.00007 0.00000 0.01474 0.01480 -3.07757 D18 0.55430 0.00026 0.00000 0.04258 0.04255 0.59685 D19 1.63580 -0.00045 0.00000 -0.01288 -0.01280 1.62301 D20 -0.29077 -0.00032 0.00000 -0.02864 -0.02858 -0.31935 D21 -2.92728 -0.00013 0.00000 -0.00081 -0.00083 -2.92812 D22 0.06001 -0.00013 0.00000 -0.02704 -0.02700 0.03301 D23 2.16262 -0.00031 0.00000 -0.03352 -0.03350 2.12912 D24 -2.10622 -0.00013 0.00000 -0.03299 -0.03298 -2.13920 D25 2.22874 -0.00012 0.00000 -0.02300 -0.02295 2.20579 D26 -1.95184 -0.00030 0.00000 -0.02948 -0.02945 -1.98129 D27 0.06251 -0.00012 0.00000 -0.02896 -0.02893 0.03358 D28 -2.03783 0.00007 0.00000 -0.02327 -0.02325 -2.06108 D29 0.06477 -0.00012 0.00000 -0.02974 -0.02975 0.03502 D30 2.07912 0.00006 0.00000 -0.02922 -0.02923 2.04989 D31 1.11107 0.00016 0.00000 -0.00639 -0.00639 1.10468 D32 -1.69146 0.00048 0.00000 0.03672 0.03671 -1.65475 D33 -0.60550 0.00018 0.00000 -0.01717 -0.01710 -0.62259 D34 2.87515 0.00050 0.00000 0.02594 0.02601 2.90116 D35 3.04763 0.00041 0.00000 0.00746 0.00744 3.05507 D36 0.24509 0.00073 0.00000 0.05058 0.05055 0.29564 D37 -1.16976 -0.00002 0.00000 0.03092 0.03098 -1.13879 D38 0.54109 0.00064 0.00000 0.06695 0.06686 0.60795 D39 -3.10212 0.00015 0.00000 0.01733 0.01746 -3.08465 D40 1.63299 -0.00039 0.00000 -0.01222 -0.01216 1.62084 D41 -2.93933 0.00027 0.00000 0.02381 0.02372 -2.91561 D42 -0.29936 -0.00022 0.00000 -0.02581 -0.02567 -0.32503 Item Value Threshold Converged? Maximum Force 0.004600 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.076339 0.001800 NO RMS Displacement 0.023765 0.001200 NO Predicted change in Energy=-4.298164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927375 1.196294 -1.962088 2 6 0 -0.250477 0.921657 -1.295107 3 6 0 -0.264402 0.220764 -0.107860 4 6 0 0.437878 -1.713436 -0.664830 5 6 0 0.706274 -1.586702 -2.011879 6 6 0 1.676188 -0.722613 -2.478053 7 1 0 0.888299 1.677954 -2.921431 8 1 0 -1.159140 0.937718 -1.870351 9 1 0 -0.064823 -1.882864 -2.700778 10 1 0 2.561820 -0.580479 -1.886313 11 1 0 1.823436 -0.609614 -3.535889 12 1 0 1.807017 1.419764 -1.387141 13 1 0 -1.201995 -0.026501 0.353864 14 1 0 0.553066 0.350213 0.576913 15 1 0 1.249839 -1.642235 0.034688 16 1 0 -0.377069 -2.335157 -0.344005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381168 0.000000 3 C 2.410425 1.378767 0.000000 4 C 3.223199 2.795496 2.131793 0.000000 5 C 2.792208 2.778669 2.799005 1.379362 0.000000 6 C 2.123474 2.795537 3.205255 2.408925 1.380109 7 H 1.074180 2.124553 3.371691 4.098372 3.393876 8 H 2.104476 1.075561 2.102606 3.321500 3.142052 9 H 3.318332 3.142565 3.344892 2.103924 1.075585 10 H 2.415383 3.242677 3.434008 2.699397 2.114545 11 H 2.557553 3.415701 4.098777 3.373599 2.127288 12 H 1.074371 2.118929 2.713841 3.494741 3.262019 13 H 3.375363 2.126851 1.073970 2.563723 3.416498 14 H 2.702311 2.115818 1.074209 2.411191 3.236812 15 H 3.485447 3.254665 2.404997 1.074093 2.118250 16 H 4.097672 3.395212 2.569278 1.074060 2.125000 6 7 8 9 10 6 C 0.000000 7 H 2.565166 0.000000 8 H 3.341420 2.417586 0.000000 9 H 2.104022 3.692770 3.137327 0.000000 10 H 1.074570 2.995440 4.018795 3.042829 0.000000 11 H 1.073996 2.546568 3.750202 2.425715 1.807529 12 H 2.407692 1.806862 3.043673 4.017060 2.195421 13 H 4.097349 4.242883 2.424600 3.751011 4.414928 14 H 3.427123 3.756819 3.043996 4.013935 3.311911 15 H 2.709492 4.460157 4.011048 3.044505 2.557120 16 H 3.371992 4.934506 3.695007 2.420010 3.754288 11 12 13 14 15 11 H 0.000000 12 H 2.955632 0.000000 13 H 4.962201 3.765227 0.000000 14 H 4.410243 2.563949 1.808841 0.000000 15 H 3.760895 3.421678 2.953635 2.179300 0.000000 16 H 4.243565 4.467415 2.549004 2.987383 1.808419 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 1.086542 1.188793 -0.161212 2 6 0 1.389162 -0.031447 0.410679 3 6 0 1.040465 -1.220983 -0.192989 4 6 0 -1.090836 -1.187767 -0.161449 5 6 0 -1.388806 0.030914 0.411847 6 6 0 -1.036460 1.220338 -0.192989 7 1 0 1.307870 2.091293 0.377648 8 1 0 1.568238 -0.049113 1.471081 9 1 0 -1.567548 0.049183 1.472319 10 1 0 -1.059678 1.275145 -1.265909 11 1 0 -1.237002 2.150126 0.305754 12 1 0 1.135429 1.285055 -1.230145 13 1 0 1.238591 -2.150441 0.307276 14 1 0 1.050780 -1.277251 -1.265674 15 1 0 -1.128239 -1.280815 -1.230850 16 1 0 -1.308844 -2.092264 0.375174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5484965 3.7814462 2.3909991 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 229.2422684432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602720372 A.U. after 11 cycles Convg = 0.8598D-08 -V/T = 2.0015 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 0.002621093 0.000733805 -0.000934929 2 6 -0.002141074 -0.000738917 -0.000225022 3 6 -0.000603089 0.001655986 0.001828151 4 6 0.000676186 -0.002108250 0.000882457 5 6 -0.002392540 -0.001023536 -0.000151496 6 6 0.002596252 0.001551184 -0.000903439 7 1 0.000223474 0.000000496 -0.000024698 8 1 -0.000695107 0.000061951 -0.000306372 9 1 -0.000513184 -0.000250750 -0.000427540 10 1 0.000140326 0.000485692 -0.000176358 11 1 -0.000160449 0.000143601 -0.000057692 12 1 0.000219580 -0.000343813 -0.000033678 13 1 0.000035011 -0.000206306 -0.000083820 14 1 -0.000094433 -0.000045225 0.000294090 15 1 -0.000013443 0.000096361 0.000136819 16 1 0.000101398 -0.000012280 0.000183527 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621093 RMS 0.000959764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003385876 RMS 0.000602229 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18716 0.00290 0.01319 0.01457 0.01706 Eigenvalues --- 0.01791 0.03590 0.03850 0.05039 0.06009 Eigenvalues --- 0.06164 0.06259 0.06395 0.06463 0.07458 Eigenvalues --- 0.07719 0.07912 0.08186 0.08262 0.08598 Eigenvalues --- 0.09658 0.10199 0.14894 0.14905 0.15932 Eigenvalues --- 0.17059 0.19245 0.26926 0.35255 0.35465 Eigenvalues --- 0.36936 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37250 0.37278 Eigenvalues --- 0.39418 0.520651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.61464 -0.54372 0.20119 0.19924 -0.19198 R5 A10 D20 A1 D36 1 -0.19010 -0.10777 0.10732 0.09747 -0.09635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05498 0.20119 0.00217 -0.18716 2 R2 -0.58759 -0.54372 -0.00050 0.00290 3 R3 -0.00001 0.00186 -0.00003 0.01319 4 R4 -0.00001 0.00359 0.00067 0.01457 5 R5 -0.05408 -0.19010 -0.00026 0.01706 6 R6 -0.00002 0.01635 -0.00020 0.01791 7 R7 0.58980 0.61464 -0.00029 0.03590 8 R8 -0.00001 -0.00066 0.00002 0.03850 9 R9 -0.00001 -0.00052 0.00009 0.05039 10 R10 -0.05451 -0.19198 0.00033 0.06009 11 R11 -0.00001 -0.00053 -0.00013 0.06164 12 R12 -0.00001 -0.00145 -0.00010 0.06259 13 R13 0.05436 0.19924 0.00028 0.06395 14 R14 -0.00002 0.01445 -0.00062 0.06463 15 R15 -0.00001 0.00428 0.00021 0.07458 16 R16 -0.00001 0.00222 -0.00046 0.07719 17 A1 0.11041 0.09747 -0.00045 0.07912 18 A2 -0.03991 -0.03602 -0.00011 0.08186 19 A3 -0.01667 -0.01830 0.00006 0.08262 20 A4 0.03558 -0.02517 0.00008 0.08598 21 A5 -0.00226 0.04988 -0.00005 0.09658 22 A6 -0.02211 -0.01113 0.00025 0.10199 23 A7 -0.00206 -0.00652 -0.00002 0.14894 24 A8 0.00488 0.01061 -0.00009 0.14905 25 A9 -0.00264 -0.00043 0.00001 0.15932 26 A10 -0.11180 -0.10777 0.00099 0.17059 27 A11 0.03972 0.04352 -0.00003 0.19245 28 A12 0.01421 0.02897 -0.00015 0.26926 29 A13 -0.03527 0.00574 0.00005 0.35255 30 A14 0.00377 -0.05262 0.00079 0.35465 31 A15 0.02157 0.00699 0.00011 0.36936 32 A16 -0.11147 -0.09323 -0.00006 0.37222 33 A17 0.00330 -0.05210 -0.00001 0.37230 34 A18 -0.03503 -0.00734 0.00000 0.37230 35 A19 0.01532 0.02834 0.00000 0.37230 36 A20 0.03901 0.04202 -0.00002 0.37230 37 A21 0.02160 0.00839 -0.00004 0.37231 38 A22 0.00199 -0.00465 0.00007 0.37231 39 A23 -0.00459 -0.00024 -0.00025 0.37250 40 A24 0.00282 0.01005 0.00009 0.37278 41 A25 0.11063 0.08570 0.00092 0.39418 42 A26 -0.00238 0.04981 0.00475 0.52065 43 A27 0.03557 -0.01990 0.000001000.00000 44 A28 -0.01576 -0.01266 0.000001000.00000 45 A29 -0.04037 -0.03670 0.000001000.00000 46 A30 -0.02212 -0.01175 0.000001000.00000 47 D1 0.05743 0.06931 0.000001000.00000 48 D2 0.05741 0.05856 0.000001000.00000 49 D3 0.16002 0.08888 0.000001000.00000 50 D4 0.15999 0.07813 0.000001000.00000 51 D5 -0.00029 -0.04221 0.000001000.00000 52 D6 -0.00031 -0.05296 0.000001000.00000 53 D7 0.00149 -0.01119 0.000001000.00000 54 D8 -0.00155 -0.02865 0.000001000.00000 55 D9 0.01694 -0.02560 0.000001000.00000 56 D10 -0.01577 -0.00077 0.000001000.00000 57 D11 -0.01881 -0.01824 0.000001000.00000 58 D12 -0.00032 -0.01519 0.000001000.00000 59 D13 0.00290 0.00193 0.000001000.00000 60 D14 -0.00014 -0.01554 0.000001000.00000 61 D15 0.01835 -0.01249 0.000001000.00000 62 D16 0.05420 0.04617 0.000001000.00000 63 D17 0.15813 0.09427 0.000001000.00000 64 D18 -0.00295 -0.07063 0.000001000.00000 65 D19 0.05579 0.05922 0.000001000.00000 66 D20 0.15972 0.10732 0.000001000.00000 67 D21 -0.00135 -0.05758 0.000001000.00000 68 D22 -0.00164 -0.01690 0.000001000.00000 69 D23 -0.00281 -0.01770 0.000001000.00000 70 D24 0.01605 -0.02201 0.000001000.00000 71 D25 -0.01757 -0.00962 0.000001000.00000 72 D26 -0.01874 -0.01042 0.000001000.00000 73 D27 0.00012 -0.01473 0.000001000.00000 74 D28 0.00116 -0.01374 0.000001000.00000 75 D29 -0.00001 -0.01454 0.000001000.00000 76 D30 0.01885 -0.01885 0.000001000.00000 77 D31 -0.05503 -0.02450 0.000001000.00000 78 D32 -0.05621 -0.04183 0.000001000.00000 79 D33 0.00242 0.08365 0.000001000.00000 80 D34 0.00125 0.06632 0.000001000.00000 81 D35 -0.15847 -0.07902 0.000001000.00000 82 D36 -0.15964 -0.09635 0.000001000.00000 83 D37 -0.05667 -0.05322 0.000001000.00000 84 D38 0.00070 0.05241 0.000001000.00000 85 D39 -0.15980 -0.07121 0.000001000.00000 86 D40 -0.05704 -0.03803 0.000001000.00000 87 D41 0.00033 0.06759 0.000001000.00000 88 D42 -0.16017 -0.05602 0.000001000.00000 RFO step: Lambda0=2.518302892D-05 Lambda=-1.89862469D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02082505 RMS(Int)= 0.00019780 Iteration 2 RMS(Cart)= 0.00024441 RMS(Int)= 0.00006524 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61003 0.00314 0.00000 0.00186 0.00185 2.61188 R2 4.01278 -0.00044 0.00000 0.03221 0.03221 4.04499 R3 2.02991 0.00001 0.00000 -0.00035 -0.00035 2.02956 R4 2.03027 0.00009 0.00000 -0.00010 -0.00010 2.03017 R5 2.60549 0.00143 0.00000 0.00759 0.00759 2.61308 R6 2.03252 0.00075 0.00000 0.00259 0.00259 2.03510 R7 4.02851 0.00173 0.00000 0.00661 0.00661 4.03512 R8 2.02951 -0.00002 0.00000 -0.00004 -0.00004 2.02947 R9 2.02996 0.00011 0.00000 0.00033 0.00033 2.03029 R10 2.60662 0.00164 0.00000 0.00680 0.00680 2.61341 R11 2.02974 0.00009 0.00000 0.00050 0.00050 2.03024 R12 2.02968 -0.00002 0.00000 -0.00023 -0.00023 2.02945 R13 2.60803 0.00339 0.00000 0.00382 0.00383 2.61186 R14 2.03256 0.00071 0.00000 0.00234 0.00234 2.03491 R15 2.03064 0.00008 0.00000 -0.00041 -0.00041 2.03023 R16 2.02956 0.00005 0.00000 -0.00004 -0.00004 2.02952 A1 1.81149 0.00014 0.00000 -0.00754 -0.00775 1.80374 A2 2.08222 -0.00002 0.00000 0.00485 0.00475 2.08698 A3 2.07277 0.00019 0.00000 0.00427 0.00420 2.07697 A4 1.77320 -0.00027 0.00000 -0.01321 -0.01310 1.76010 A5 1.60007 -0.00013 0.00000 -0.00248 -0.00240 1.59767 A6 1.99814 -0.00004 0.00000 0.00338 0.00327 2.00140 A7 2.12413 -0.00006 0.00000 -0.00236 -0.00252 2.12161 A8 2.04791 0.00007 0.00000 0.00303 0.00307 2.05098 A9 2.04834 0.00006 0.00000 0.00322 0.00327 2.05161 A10 1.80588 -0.00023 0.00000 -0.00063 -0.00082 1.80506 A11 2.08985 0.00012 0.00000 -0.00166 -0.00163 2.08822 A12 2.07142 0.00008 0.00000 0.00178 0.00178 2.07320 A13 1.76301 -0.00006 0.00000 0.00117 0.00127 1.76428 A14 1.59599 0.00011 0.00000 0.00267 0.00271 1.59870 A15 2.00209 -0.00010 0.00000 -0.00164 -0.00166 2.00043 A16 1.80893 -0.00020 0.00000 -0.00350 -0.00370 1.80523 A17 1.58953 0.00004 0.00000 0.00842 0.00848 1.59801 A18 1.76930 0.00002 0.00000 -0.00423 -0.00412 1.76517 A19 2.07467 0.00014 0.00000 -0.00163 -0.00161 2.07306 A20 2.08579 0.00004 0.00000 0.00244 0.00246 2.08825 A21 2.00140 -0.00010 0.00000 -0.00106 -0.00106 2.00033 A22 2.12250 -0.00006 0.00000 -0.00206 -0.00214 2.12036 A23 2.04957 0.00001 0.00000 0.00209 0.00211 2.05167 A24 2.04866 0.00010 0.00000 0.00269 0.00271 2.05137 A25 1.80893 -0.00004 0.00000 -0.00584 -0.00602 1.80291 A26 1.60811 -0.00015 0.00000 -0.00967 -0.00960 1.59850 A27 1.76460 -0.00016 0.00000 -0.00572 -0.00562 1.75898 A28 2.06692 0.00023 0.00000 0.00869 0.00864 2.07556 A29 2.08854 0.00004 0.00000 0.00038 0.00032 2.08887 A30 1.99926 -0.00008 0.00000 0.00228 0.00217 2.00144 D1 1.10397 0.00037 0.00000 0.02585 0.02580 1.12977 D2 -1.65434 0.00018 0.00000 0.01369 0.01368 -1.64065 D3 3.05929 0.00013 0.00000 0.00644 0.00634 3.06564 D4 0.30098 -0.00006 0.00000 -0.00572 -0.00577 0.29521 D5 -0.63675 0.00038 0.00000 0.03186 0.03189 -0.60486 D6 2.88813 0.00019 0.00000 0.01969 0.01977 2.90790 D7 0.03554 -0.00013 0.00000 -0.03277 -0.03272 0.00282 D8 -2.05798 -0.00031 0.00000 -0.03787 -0.03783 -2.09581 D9 2.20878 -0.00017 0.00000 -0.03717 -0.03713 2.17164 D10 -2.13548 -0.00005 0.00000 -0.02923 -0.02924 -2.16471 D11 2.05419 -0.00023 0.00000 -0.03433 -0.03435 2.01984 D12 0.03776 -0.00009 0.00000 -0.03363 -0.03365 0.00411 D13 2.13322 0.00006 0.00000 -0.03039 -0.03039 2.10283 D14 0.03969 -0.00012 0.00000 -0.03549 -0.03550 0.00420 D15 -1.97673 0.00001 0.00000 -0.03479 -0.03480 -2.01153 D16 -1.13521 -0.00011 0.00000 0.00291 0.00299 -1.13223 D17 -3.07757 0.00007 0.00000 0.00269 0.00276 -3.07481 D18 0.59685 -0.00009 0.00000 0.00630 0.00631 0.60316 D19 1.62301 0.00009 0.00000 0.01504 0.01507 1.63807 D20 -0.31935 0.00027 0.00000 0.01482 0.01484 -0.30451 D21 -2.92812 0.00011 0.00000 0.01843 0.01839 -2.90973 D22 0.03301 -0.00011 0.00000 -0.03229 -0.03229 0.00072 D23 2.12912 0.00002 0.00000 -0.03210 -0.03211 2.09701 D24 -2.13920 -0.00007 0.00000 -0.03173 -0.03174 -2.17093 D25 2.20579 -0.00010 0.00000 -0.03388 -0.03388 2.17191 D26 -1.98129 0.00003 0.00000 -0.03369 -0.03370 -2.01499 D27 0.03358 -0.00007 0.00000 -0.03332 -0.03332 0.00025 D28 -2.06108 -0.00018 0.00000 -0.03481 -0.03480 -2.09588 D29 0.03502 -0.00006 0.00000 -0.03462 -0.03462 0.00040 D30 2.04989 -0.00015 0.00000 -0.03425 -0.03425 2.01565 D31 1.10468 0.00019 0.00000 0.02822 0.02816 1.13285 D32 -1.65475 0.00001 0.00000 0.01962 0.01961 -1.63514 D33 -0.62259 0.00022 0.00000 0.02083 0.02083 -0.60177 D34 2.90116 0.00004 0.00000 0.01223 0.01228 2.91343 D35 3.05507 0.00008 0.00000 0.02167 0.02160 3.07667 D36 0.29564 -0.00010 0.00000 0.01306 0.01304 0.30868 D37 -1.13879 -0.00019 0.00000 0.00523 0.00532 -1.13346 D38 0.60795 -0.00032 0.00000 -0.00674 -0.00677 0.60118 D39 -3.08465 0.00002 0.00000 0.01632 0.01641 -3.06824 D40 1.62084 -0.00002 0.00000 0.01370 0.01375 1.63459 D41 -2.91561 -0.00015 0.00000 0.00173 0.00166 -2.91395 D42 -0.32503 0.00018 0.00000 0.02479 0.02483 -0.30020 Item Value Threshold Converged? Maximum Force 0.003386 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.058516 0.001800 NO RMS Displacement 0.020857 0.001200 NO Predicted change in Energy=-8.535235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936989 1.203082 -1.947929 2 6 0 -0.251926 0.922048 -1.301530 3 6 0 -0.279833 0.219661 -0.110747 4 6 0 0.451752 -1.710689 -0.656645 5 6 0 0.700616 -1.588563 -2.011536 6 6 0 1.672655 -0.731836 -2.492635 7 1 0 0.917731 1.688920 -2.905561 8 1 0 -1.154457 0.943005 -1.888706 9 1 0 -0.080416 -1.886650 -2.690275 10 1 0 2.568068 -0.586357 -1.917044 11 1 0 1.795984 -0.608876 -3.552396 12 1 0 1.814262 1.403347 -1.361033 13 1 0 -1.223705 -0.035303 0.333619 14 1 0 0.522101 0.358389 0.590650 15 1 0 1.273724 -1.625662 0.029921 16 1 0 -0.350259 -2.339754 -0.318412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382148 0.000000 3 C 2.413092 1.382784 0.000000 4 C 3.223807 2.800418 2.135292 0.000000 5 C 2.802356 2.777519 2.800705 1.382959 0.000000 6 C 2.140518 2.803226 3.223499 2.412388 1.382135 7 H 1.073996 2.128170 3.376961 4.102694 3.404161 8 H 2.108387 1.076929 2.109344 3.337660 3.140895 9 H 3.336561 3.137963 3.336207 2.109458 1.076825 10 H 2.421459 3.256763 3.467407 2.707678 2.121491 11 H 2.568147 3.406474 4.103711 3.377325 2.129289 12 H 1.074318 2.122339 2.711008 3.471284 3.258049 13 H 3.377523 2.129457 1.073947 2.568014 3.408134 14 H 2.707402 2.120655 1.074384 2.416977 3.254821 15 H 3.468008 3.254412 2.416308 1.074357 2.120702 16 H 4.106583 3.408157 2.568791 1.073940 2.129623 6 7 8 9 10 6 C 0.000000 7 H 2.569139 0.000000 8 H 3.341016 2.425768 0.000000 9 H 2.108534 3.718514 3.130979 0.000000 10 H 1.074352 2.979540 4.024543 3.050101 0.000000 11 H 1.073976 2.543539 3.725763 2.428340 1.808590 12 H 2.420657 1.808559 3.050188 4.022532 2.199157 13 H 4.106309 4.248644 2.429117 3.725390 4.443724 14 H 3.466844 3.761692 3.049562 4.020907 3.371506 15 H 2.705801 4.441873 4.021846 3.049800 2.558546 16 H 3.377103 4.952913 3.726803 2.429784 3.761204 11 12 13 14 15 11 H 0.000000 12 H 2.975138 0.000000 13 H 4.954657 3.764413 0.000000 14 H 4.441083 2.563335 1.808009 0.000000 15 H 3.760267 3.376660 2.976344 2.194495 0.000000 16 H 4.249818 4.447810 2.549225 2.977815 1.807923 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 1.069884 1.206629 -0.178486 2 6 0 1.388969 -0.000155 0.414971 3 6 0 1.067602 -1.206462 -0.179703 4 6 0 -1.067689 -1.206608 -0.178022 5 6 0 -1.388549 0.000190 0.416337 6 6 0 -1.070633 1.205777 -0.180143 7 1 0 1.271215 2.123543 0.343243 8 1 0 1.567859 -0.000388 1.476938 9 1 0 -1.563119 0.001247 1.478917 10 1 0 -1.099595 1.278933 -1.251610 11 1 0 -1.272318 2.124846 0.337601 12 1 0 1.099555 1.284301 -1.249582 13 1 0 1.274569 -2.125095 0.336670 14 1 0 1.096737 -1.279032 -1.251238 15 1 0 -1.097758 -1.279611 -1.249474 16 1 0 -1.274655 -2.124971 0.338815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5320247 3.7623873 2.3823302 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 228.8201439587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602791206 A.U. after 12 cycles Convg = 0.4050D-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 -0.001492238 0.000299165 0.000163548 2 6 0.001124928 0.000548479 0.000164284 3 6 -0.000044611 -0.000155796 -0.000514697 4 6 -0.000203080 0.000285263 -0.000498250 5 6 0.001262686 0.000484984 0.000285884 6 6 -0.000966830 -0.001115288 -0.000156752 7 1 0.000004121 0.000213633 0.000122672 8 1 0.000459414 -0.000282564 0.000202642 9 1 0.000275903 0.000167623 0.000306192 10 1 -0.000237333 0.000130227 0.000138426 11 1 0.000036825 -0.000233429 0.000005904 12 1 -0.000088766 -0.000375735 0.000081636 13 1 -0.000078263 0.000068095 -0.000058379 14 1 0.000023224 -0.000041201 -0.000086395 15 1 0.000023341 -0.000015675 -0.000076604 16 1 -0.000099319 0.000022217 -0.000080111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492238 RMS 0.000448490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001436209 RMS 0.000280027 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17808 0.00280 0.01259 0.01379 0.01683 Eigenvalues --- 0.01859 0.03835 0.03855 0.05023 0.06000 Eigenvalues --- 0.06177 0.06248 0.06350 0.06465 0.07528 Eigenvalues --- 0.07726 0.07979 0.08203 0.08251 0.08576 Eigenvalues --- 0.09611 0.10229 0.14929 0.14958 0.15860 Eigenvalues --- 0.16558 0.19185 0.26613 0.35264 0.35454 Eigenvalues --- 0.36925 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37253 0.37280 Eigenvalues --- 0.39327 0.524661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.63057 -0.52525 0.19857 0.19608 -0.19267 R5 A10 D20 D36 D33 1 -0.19158 -0.10991 0.10768 -0.10470 0.09701 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05440 0.19857 -0.00088 -0.17808 2 R2 -0.58956 -0.52525 0.00001 0.00280 3 R3 0.00001 0.00149 0.00012 0.01259 4 R4 0.00001 0.00363 -0.00010 0.01379 5 R5 -0.05469 -0.19158 -0.00003 0.01683 6 R6 0.00002 0.01648 0.00005 0.01859 7 R7 0.58766 0.63057 -0.00002 0.03835 8 R8 0.00001 -0.00113 0.00003 0.03855 9 R9 0.00001 -0.00106 -0.00004 0.05023 10 R10 -0.05465 -0.19267 -0.00010 0.06000 11 R11 0.00001 -0.00101 0.00007 0.06177 12 R12 0.00001 -0.00213 0.00005 0.06248 13 R13 0.05429 0.19608 -0.00012 0.06350 14 R14 0.00002 0.01435 0.00010 0.06465 15 R15 0.00001 0.00447 0.00014 0.07528 16 R16 0.00001 0.00186 0.00013 0.07726 17 A1 0.11136 0.09628 0.00003 0.07979 18 A2 -0.03846 -0.03578 0.00012 0.08203 19 A3 -0.01485 -0.01251 -0.00004 0.08251 20 A4 0.03529 -0.02828 -0.00005 0.08576 21 A5 -0.00363 0.04254 -0.00002 0.09611 22 A6 -0.02145 -0.00828 -0.00008 0.10229 23 A7 -0.00007 -0.00293 0.00003 0.14929 24 A8 0.00351 0.00967 0.00000 0.14958 25 A9 -0.00360 0.00034 -0.00004 0.15860 26 A10 -0.11037 -0.10991 0.00021 0.16558 27 A11 0.03917 0.04704 -0.00002 0.19185 28 A12 0.01521 0.02969 0.00090 0.26613 29 A13 -0.03535 0.00821 0.00001 0.35264 30 A14 0.00243 -0.06453 -0.00041 0.35454 31 A15 0.02154 0.00895 -0.00010 0.36925 32 A16 -0.11028 -0.09479 -0.00005 0.37222 33 A17 0.00228 -0.06498 0.00000 0.37230 34 A18 -0.03527 -0.00427 0.00000 0.37230 35 A19 0.01528 0.02953 0.00001 0.37230 36 A20 0.03914 0.04494 0.00002 0.37230 37 A21 0.02155 0.00991 0.00000 0.37231 38 A22 0.00006 -0.00471 -0.00001 0.37231 39 A23 -0.00365 0.00258 0.00012 0.37253 40 A24 0.00342 0.01045 -0.00009 0.37280 41 A25 0.11130 0.08288 -0.00094 0.39327 42 A26 -0.00348 0.04463 -0.00201 0.52466 43 A27 0.03515 -0.02497 0.000001000.00000 44 A28 -0.01483 -0.00927 0.000001000.00000 45 A29 -0.03833 -0.03403 0.000001000.00000 46 A30 -0.02144 -0.00876 0.000001000.00000 47 D1 0.05511 0.06787 0.000001000.00000 48 D2 0.05635 0.04629 0.000001000.00000 49 D3 0.15860 0.08311 0.000001000.00000 50 D4 0.15984 0.06154 0.000001000.00000 51 D5 -0.00258 -0.03650 0.000001000.00000 52 D6 -0.00134 -0.05807 0.000001000.00000 53 D7 0.00005 -0.00318 0.000001000.00000 54 D8 -0.00240 -0.02054 0.000001000.00000 55 D9 0.01609 -0.01853 0.000001000.00000 56 D10 -0.01609 0.01016 0.000001000.00000 57 D11 -0.01854 -0.00720 0.000001000.00000 58 D12 -0.00005 -0.00519 0.000001000.00000 59 D13 0.00245 0.01250 0.000001000.00000 60 D14 0.00000 -0.00486 0.000001000.00000 61 D15 0.01849 -0.00285 0.000001000.00000 62 D16 0.05715 0.03954 0.000001000.00000 63 D17 0.16016 0.08420 0.000001000.00000 64 D18 -0.00075 -0.09283 0.000001000.00000 65 D19 0.05735 0.06302 0.000001000.00000 66 D20 0.16037 0.10768 0.000001000.00000 67 D21 -0.00054 -0.06936 0.000001000.00000 68 D22 -0.00013 -0.00619 0.000001000.00000 69 D23 -0.00228 -0.01048 0.000001000.00000 70 D24 0.01601 -0.01585 0.000001000.00000 71 D25 -0.01612 0.00514 0.000001000.00000 72 D26 -0.01827 0.00084 0.000001000.00000 73 D27 0.00001 -0.00452 0.000001000.00000 74 D28 0.00216 0.00048 0.000001000.00000 75 D29 0.00000 -0.00381 0.000001000.00000 76 D30 0.01829 -0.00918 0.000001000.00000 77 D31 -0.05729 -0.02689 0.000001000.00000 78 D32 -0.05747 -0.05411 0.000001000.00000 79 D33 0.00066 0.09701 0.000001000.00000 80 D34 0.00048 0.06979 0.000001000.00000 81 D35 -0.16021 -0.07747 0.000001000.00000 82 D36 -0.16039 -0.10470 0.000001000.00000 83 D37 -0.05510 -0.06018 0.000001000.00000 84 D38 0.00252 0.03950 0.000001000.00000 85 D39 -0.15870 -0.07115 0.000001000.00000 86 D40 -0.05637 -0.03456 0.000001000.00000 87 D41 0.00126 0.06511 0.000001000.00000 88 D42 -0.15996 -0.04554 0.000001000.00000 RFO step: Lambda0=4.365661028D-06 Lambda=-1.74214199D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145059 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61188 -0.00138 0.00000 -0.00180 -0.00180 2.61009 R2 4.04499 0.00056 0.00000 0.00155 0.00155 4.04654 R3 2.02956 -0.00001 0.00000 -0.00004 -0.00004 2.02952 R4 2.03017 -0.00010 0.00000 -0.00035 -0.00035 2.02982 R5 2.61308 -0.00056 0.00000 -0.00239 -0.00239 2.61069 R6 2.03510 -0.00050 0.00000 -0.00085 -0.00085 2.03425 R7 4.03512 -0.00026 0.00000 0.00615 0.00615 4.04126 R8 2.02947 0.00003 0.00000 0.00005 0.00005 2.02951 R9 2.03029 -0.00004 0.00000 -0.00019 -0.00019 2.03010 R10 2.61341 -0.00068 0.00000 -0.00275 -0.00275 2.61066 R11 2.03024 -0.00003 0.00000 -0.00017 -0.00017 2.03007 R12 2.02945 0.00004 0.00000 0.00007 0.00007 2.02952 R13 2.61186 -0.00144 0.00000 -0.00199 -0.00199 2.60987 R14 2.03491 -0.00044 0.00000 -0.00076 -0.00076 2.03415 R15 2.03023 -0.00011 0.00000 -0.00034 -0.00034 2.02989 R16 2.02952 -0.00003 0.00000 -0.00010 -0.00010 2.02942 A1 1.80374 -0.00007 0.00000 -0.00044 -0.00044 1.80330 A2 2.08698 0.00002 0.00000 0.00063 0.00063 2.08760 A3 2.07697 -0.00007 0.00000 -0.00079 -0.00079 2.07618 A4 1.76010 0.00026 0.00000 0.00110 0.00110 1.76120 A5 1.59767 -0.00023 0.00000 -0.00201 -0.00201 1.59566 A6 2.00140 0.00007 0.00000 0.00081 0.00081 2.00221 A7 2.12161 0.00037 0.00000 0.00186 0.00186 2.12347 A8 2.05098 -0.00019 0.00000 -0.00035 -0.00035 2.05063 A9 2.05161 -0.00022 0.00000 -0.00055 -0.00055 2.05105 A10 1.80506 0.00005 0.00000 -0.00127 -0.00127 1.80379 A11 2.08822 -0.00008 0.00000 0.00029 0.00029 2.08851 A12 2.07320 0.00001 0.00000 0.00063 0.00062 2.07383 A13 1.76428 0.00010 0.00000 0.00013 0.00013 1.76441 A14 1.59870 -0.00012 0.00000 -0.00212 -0.00212 1.59658 A15 2.00043 0.00006 0.00000 0.00077 0.00077 2.00121 A16 1.80523 0.00005 0.00000 -0.00112 -0.00112 1.80410 A17 1.59801 -0.00008 0.00000 -0.00173 -0.00173 1.59628 A18 1.76517 0.00006 0.00000 -0.00041 -0.00041 1.76476 A19 2.07306 -0.00003 0.00000 0.00030 0.00029 2.07336 A20 2.08825 -0.00005 0.00000 0.00054 0.00054 2.08878 A21 2.00033 0.00006 0.00000 0.00085 0.00085 2.00118 A22 2.12036 0.00039 0.00000 0.00183 0.00183 2.12219 A23 2.05167 -0.00020 0.00000 -0.00028 -0.00029 2.05139 A24 2.05137 -0.00021 0.00000 -0.00020 -0.00020 2.05117 A25 1.80291 -0.00001 0.00000 -0.00028 -0.00028 1.80263 A26 1.59850 -0.00023 0.00000 -0.00165 -0.00165 1.59685 A27 1.75898 0.00025 0.00000 0.00098 0.00098 1.75997 A28 2.07556 -0.00006 0.00000 -0.00064 -0.00064 2.07492 A29 2.08887 -0.00003 0.00000 0.00025 0.00025 2.08911 A30 2.00144 0.00008 0.00000 0.00085 0.00085 2.00229 D1 1.12977 -0.00026 0.00000 0.00028 0.00028 1.13005 D2 -1.64065 -0.00010 0.00000 -0.00248 -0.00248 -1.64313 D3 3.06564 0.00003 0.00000 0.00163 0.00163 3.06727 D4 0.29521 0.00019 0.00000 -0.00112 -0.00112 0.29409 D5 -0.60486 0.00008 0.00000 0.00320 0.00320 -0.60166 D6 2.90790 0.00024 0.00000 0.00045 0.00044 2.90834 D7 0.00282 0.00000 0.00000 0.00108 0.00108 0.00391 D8 -2.09581 0.00013 0.00000 0.00228 0.00228 -2.09353 D9 2.17164 0.00007 0.00000 0.00166 0.00166 2.17330 D10 -2.16471 -0.00011 0.00000 0.00011 0.00011 -2.16460 D11 2.01984 0.00002 0.00000 0.00130 0.00130 2.02114 D12 0.00411 -0.00004 0.00000 0.00068 0.00068 0.00479 D13 2.10283 -0.00016 0.00000 -0.00040 -0.00040 2.10243 D14 0.00420 -0.00003 0.00000 0.00079 0.00079 0.00499 D15 -2.01153 -0.00009 0.00000 0.00017 0.00017 -2.01136 D16 -1.13223 0.00019 0.00000 -0.00094 -0.00094 -1.13317 D17 -3.07481 0.00007 0.00000 -0.00035 -0.00035 -3.07515 D18 0.60316 0.00008 0.00000 -0.00402 -0.00402 0.59914 D19 1.63807 0.00004 0.00000 0.00186 0.00186 1.63993 D20 -0.30451 -0.00008 0.00000 0.00246 0.00246 -0.30205 D21 -2.90973 -0.00007 0.00000 -0.00121 -0.00122 -2.91094 D22 0.00072 0.00001 0.00000 0.00107 0.00107 0.00179 D23 2.09701 -0.00003 0.00000 0.00068 0.00068 2.09769 D24 -2.17093 0.00002 0.00000 0.00110 0.00111 -2.16983 D25 2.17191 -0.00001 0.00000 0.00093 0.00093 2.17284 D26 -2.01499 -0.00005 0.00000 0.00054 0.00054 -2.01445 D27 0.00025 0.00000 0.00000 0.00096 0.00096 0.00122 D28 -2.09588 0.00003 0.00000 0.00125 0.00125 -2.09463 D29 0.00040 -0.00001 0.00000 0.00087 0.00087 0.00127 D30 2.01565 0.00004 0.00000 0.00129 0.00129 2.01693 D31 1.13285 -0.00021 0.00000 -0.00016 -0.00016 1.13269 D32 -1.63514 -0.00010 0.00000 -0.00416 -0.00416 -1.63929 D33 -0.60177 -0.00014 0.00000 0.00246 0.00246 -0.59930 D34 2.91343 -0.00003 0.00000 -0.00153 -0.00153 2.91190 D35 3.07667 -0.00013 0.00000 -0.00121 -0.00121 3.07546 D36 0.30868 -0.00002 0.00000 -0.00520 -0.00521 0.30348 D37 -1.13346 0.00024 0.00000 -0.00136 -0.00136 -1.13482 D38 0.60118 -0.00006 0.00000 -0.00370 -0.00370 0.59749 D39 -3.06824 -0.00005 0.00000 -0.00250 -0.00250 -3.07074 D40 1.63459 0.00013 0.00000 0.00262 0.00262 1.63721 D41 -2.91395 -0.00017 0.00000 0.00028 0.00028 -2.91367 D42 -0.30020 -0.00016 0.00000 0.00148 0.00148 -0.29872 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.004485 0.001800 NO RMS Displacement 0.001452 0.001200 NO Predicted change in Energy=-6.527047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935971 1.203516 -1.948321 2 6 0 -0.251202 0.921949 -1.300983 3 6 0 -0.279744 0.221418 -0.110592 4 6 0 0.452038 -1.712073 -0.657840 5 6 0 0.701263 -1.588024 -2.011002 6 6 0 1.672474 -0.732186 -2.492338 7 1 0 0.915995 1.689819 -2.905677 8 1 0 -1.154038 0.944039 -1.886821 9 1 0 -0.078043 -1.888309 -2.690119 10 1 0 2.566578 -0.585077 -1.915464 11 1 0 1.796610 -0.610513 -3.552102 12 1 0 1.813664 1.402183 -1.361848 13 1 0 -1.223737 -0.033098 0.333834 14 1 0 0.523259 0.357700 0.589909 15 1 0 1.273118 -1.626144 0.029542 16 1 0 -0.350922 -2.340435 -0.320436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381198 0.000000 3 C 2.412411 1.381517 0.000000 4 C 3.224933 2.801116 2.138544 0.000000 5 C 2.802090 2.776919 2.801430 1.381502 0.000000 6 C 2.141339 2.802859 3.223853 2.411436 1.381084 7 H 1.073974 2.127679 3.376165 4.103766 3.404527 8 H 2.106953 1.076479 2.107501 3.338384 3.141481 9 H 3.337345 3.139623 3.338501 2.107653 1.076424 10 H 2.420542 3.254013 3.465479 2.706107 2.120007 11 H 2.569731 3.407273 4.104552 3.376101 2.128451 12 H 1.074134 2.120849 2.709650 3.471058 3.255791 13 H 3.376653 2.128512 1.073972 2.571108 3.409057 14 H 2.707091 2.119820 1.074285 2.417832 3.253039 15 H 3.468802 3.253710 2.417540 1.074267 2.119503 16 H 4.106786 3.408015 2.571418 1.073977 2.128669 6 7 8 9 10 6 C 0.000000 7 H 2.570840 0.000000 8 H 3.341490 2.424726 0.000000 9 H 2.107142 3.719889 3.134526 0.000000 10 H 1.074173 2.979949 4.022686 3.048364 0.000000 11 H 1.073925 2.546542 3.727750 2.426953 1.808890 12 H 2.419395 1.808854 3.048401 4.021218 2.196036 13 H 4.106581 4.247508 2.427130 3.728098 4.441904 14 H 3.465370 3.761370 3.048165 4.020536 3.367622 15 H 2.705277 4.442821 4.021116 3.048101 2.557324 16 H 3.376056 4.952928 3.726436 2.427814 3.759947 11 12 13 14 15 11 H 0.000000 12 H 2.974635 0.000000 13 H 4.955441 3.763133 0.000000 14 H 4.440171 2.562312 1.808395 0.000000 15 H 3.759485 3.376229 2.977360 2.193613 0.000000 16 H 4.248316 4.447152 2.552190 2.978734 1.808370 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 1.071521 1.205556 -0.177560 2 6 0 1.388693 -0.001488 0.414177 3 6 0 1.068081 -1.206851 -0.179874 4 6 0 -1.070461 -1.205274 -0.177184 5 6 0 -1.388224 0.001520 0.415455 6 6 0 -1.069817 1.206160 -0.180242 7 1 0 1.274377 2.121971 0.344410 8 1 0 1.569024 -0.002468 1.475444 9 1 0 -1.565497 0.003122 1.477180 10 1 0 -1.096438 1.278239 -1.251663 11 1 0 -1.272151 2.125352 0.336924 12 1 0 1.099591 1.282963 -1.248533 13 1 0 1.274691 -2.125530 0.336613 14 1 0 1.094374 -1.279342 -1.251388 15 1 0 -1.099237 -1.279082 -1.248527 16 1 0 -1.277495 -2.122959 0.340907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360846 3.7605211 2.3819066 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 228.8662447251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602797606 A.U. after 10 cycles Convg = 0.4677D-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 -0.000465034 0.000097640 -0.000205092 2 6 0.000181022 0.000838588 0.000032860 3 6 -0.000019657 -0.000401653 0.000135070 4 6 -0.000276373 0.000145672 0.000378875 5 6 0.000658297 -0.000344847 -0.000281766 6 6 -0.000324767 -0.000199724 -0.000322185 7 1 0.000027713 0.000195187 0.000133407 8 1 0.000146402 -0.000285990 -0.000015138 9 1 -0.000013057 0.000167025 0.000092874 10 1 -0.000022439 0.000107799 0.000064669 11 1 0.000076548 -0.000180534 0.000004508 12 1 0.000046590 -0.000166451 0.000063219 13 1 -0.000006432 0.000027864 -0.000046840 14 1 0.000014815 -0.000028340 -0.000004476 15 1 -0.000006848 -0.000002984 0.000033481 16 1 -0.000016781 0.000030749 -0.000063465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838588 RMS 0.000232863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000411439 RMS 0.000107592 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15683 0.00158 0.01240 0.01536 0.01696 Eigenvalues --- 0.02016 0.03831 0.04032 0.05010 0.05996 Eigenvalues --- 0.06147 0.06236 0.06292 0.06415 0.07509 Eigenvalues --- 0.07768 0.08010 0.08230 0.08253 0.08575 Eigenvalues --- 0.09608 0.10271 0.14951 0.14974 0.15836 Eigenvalues --- 0.16170 0.19185 0.25543 0.35274 0.35309 Eigenvalues --- 0.36922 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37270 0.37304 Eigenvalues --- 0.38791 0.533891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.58321 -0.57380 0.20284 0.20109 -0.18020 R10 A1 D34 D4 A10 1 -0.17813 0.10611 0.10607 0.10236 -0.10015 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05448 0.20284 -0.00051 -0.15683 2 R2 -0.58918 -0.57380 0.00005 0.00158 3 R3 0.00001 0.00091 0.00004 0.01240 4 R4 0.00001 0.00693 0.00000 0.01536 5 R5 -0.05464 -0.18020 0.00003 0.01696 6 R6 0.00001 0.01730 0.00006 0.02016 7 R7 0.58800 0.58321 0.00000 0.03831 8 R8 0.00001 -0.00205 0.00003 0.04032 9 R9 0.00001 -0.00015 -0.00002 0.05010 10 R10 -0.05461 -0.17813 -0.00005 0.05996 11 R11 0.00001 0.00012 0.00008 0.06147 12 R12 0.00001 -0.00319 0.00004 0.06236 13 R13 0.05435 0.20109 -0.00008 0.06292 14 R14 0.00001 0.01551 0.00007 0.06415 15 R15 0.00001 0.00736 -0.00007 0.07509 16 R16 0.00001 0.00188 0.00001 0.07768 17 A1 0.11126 0.10611 0.00000 0.08010 18 A2 -0.03851 -0.04163 -0.00017 0.08230 19 A3 -0.01471 -0.01071 -0.00007 0.08253 20 A4 0.03526 -0.03208 -0.00003 0.08575 21 A5 -0.00344 0.05798 0.00000 0.09608 22 A6 -0.02136 -0.01477 0.00000 0.10271 23 A7 -0.00016 -0.01707 -0.00005 0.14951 24 A8 0.00357 0.00868 -0.00003 0.14974 25 A9 -0.00351 -0.00035 -0.00010 0.15836 26 A10 -0.11064 -0.10015 0.00055 0.16170 27 A11 0.03906 0.04641 -0.00001 0.19185 28 A12 0.01489 0.02498 0.00039 0.25543 29 A13 -0.03531 0.00252 0.00019 0.35274 30 A14 0.00270 -0.05269 -0.00028 0.35309 31 A15 0.02143 0.00546 -0.00005 0.36922 32 A16 -0.11056 -0.08828 0.00002 0.37225 33 A17 0.00253 -0.05667 0.00001 0.37230 34 A18 -0.03519 -0.00374 0.00001 0.37230 35 A19 0.01504 0.02870 0.00000 0.37230 36 A20 0.03896 0.04193 0.00001 0.37230 37 A21 0.02145 0.00533 0.00001 0.37231 38 A22 0.00014 -0.01632 0.00001 0.37231 39 A23 -0.00364 -0.00003 -0.00005 0.37270 40 A24 0.00339 0.00589 0.00009 0.37304 41 A25 0.11120 0.09180 -0.00028 0.38791 42 A26 -0.00331 0.05520 0.00011 0.53389 43 A27 0.03516 -0.02577 0.000001000.00000 44 A28 -0.01469 -0.00757 0.000001000.00000 45 A29 -0.03842 -0.03860 0.000001000.00000 46 A30 -0.02136 -0.01518 0.000001000.00000 47 D1 0.05544 0.06109 0.000001000.00000 48 D2 0.05646 0.08764 0.000001000.00000 49 D3 0.15895 0.07581 0.000001000.00000 50 D4 0.15997 0.10236 0.000001000.00000 51 D5 -0.00226 -0.06790 0.000001000.00000 52 D6 -0.00124 -0.04134 0.000001000.00000 53 D7 0.00011 -0.01225 0.000001000.00000 54 D8 -0.00226 -0.03565 0.000001000.00000 55 D9 0.01616 -0.02938 0.000001000.00000 56 D10 -0.01611 0.00512 0.000001000.00000 57 D11 -0.01847 -0.01827 0.000001000.00000 58 D12 -0.00005 -0.01201 0.000001000.00000 59 D13 0.00235 0.01103 0.000001000.00000 60 D14 -0.00001 -0.01236 0.000001000.00000 61 D15 0.01841 -0.00610 0.000001000.00000 62 D16 0.05669 0.05441 0.000001000.00000 63 D17 0.15989 0.09963 0.000001000.00000 64 D18 -0.00115 -0.05966 0.000001000.00000 65 D19 0.05709 0.02966 0.000001000.00000 66 D20 0.16029 0.07488 0.000001000.00000 67 D21 -0.00075 -0.08441 0.000001000.00000 68 D22 -0.00016 -0.01296 0.000001000.00000 69 D23 -0.00224 -0.01423 0.000001000.00000 70 D24 0.01607 -0.02224 0.000001000.00000 71 D25 -0.01623 -0.00078 0.000001000.00000 72 D26 -0.01831 -0.00205 0.000001000.00000 73 D27 0.00000 -0.01006 0.000001000.00000 74 D28 0.00208 -0.00696 0.000001000.00000 75 D29 0.00000 -0.00823 0.000001000.00000 76 D30 0.01831 -0.01624 0.000001000.00000 77 D31 -0.05684 -0.03475 0.000001000.00000 78 D32 -0.05720 -0.00434 0.000001000.00000 79 D33 0.00103 0.07566 0.000001000.00000 80 D34 0.00067 0.10607 0.000001000.00000 81 D35 -0.15997 -0.08158 0.000001000.00000 82 D36 -0.16033 -0.05117 0.000001000.00000 83 D37 -0.05544 -0.04511 0.000001000.00000 84 D38 0.00222 0.07285 0.000001000.00000 85 D39 -0.15901 -0.05923 0.000001000.00000 86 D40 -0.05650 -0.07672 0.000001000.00000 87 D41 0.00116 0.04124 0.000001000.00000 88 D42 -0.16007 -0.09084 0.000001000.00000 RFO step: Lambda0=1.636456805D-06 Lambda=-6.21762830D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00437072 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61009 -0.00021 0.00000 0.00082 0.00082 2.61090 R2 4.04654 0.00041 0.00000 0.00094 0.00094 4.04748 R3 2.02952 -0.00003 0.00000 -0.00014 -0.00014 2.02938 R4 2.02982 0.00004 0.00000 0.00023 0.00023 2.03004 R5 2.61069 0.00026 0.00000 -0.00018 -0.00018 2.61051 R6 2.03425 -0.00012 0.00000 0.00005 0.00005 2.03430 R7 4.04126 -0.00011 0.00000 0.00581 0.00581 4.04708 R8 2.02951 -0.00002 0.00000 -0.00016 -0.00016 2.02935 R9 2.03010 0.00000 0.00000 0.00003 0.00003 2.03013 R10 2.61066 0.00034 0.00000 0.00052 0.00052 2.61118 R11 2.03007 0.00002 0.00000 0.00002 0.00002 2.03009 R12 2.02952 -0.00003 0.00000 -0.00014 -0.00014 2.02938 R13 2.60987 -0.00018 0.00000 0.00069 0.00069 2.61056 R14 2.03415 -0.00010 0.00000 0.00009 0.00009 2.03423 R15 2.02989 0.00003 0.00000 0.00025 0.00025 2.03014 R16 2.02942 -0.00002 0.00000 -0.00011 -0.00011 2.02931 A1 1.80330 0.00000 0.00000 0.00121 0.00121 1.80451 A2 2.08760 -0.00001 0.00000 -0.00023 -0.00023 2.08737 A3 2.07618 -0.00002 0.00000 -0.00054 -0.00054 2.07563 A4 1.76120 0.00017 0.00000 0.00295 0.00295 1.76415 A5 1.59566 -0.00014 0.00000 -0.00229 -0.00228 1.59338 A6 2.00221 0.00001 0.00000 -0.00026 -0.00026 2.00195 A7 2.12347 0.00017 0.00000 0.00046 0.00045 2.12392 A8 2.05063 -0.00009 0.00000 -0.00019 -0.00019 2.05044 A9 2.05105 -0.00012 0.00000 -0.00065 -0.00065 2.05040 A10 1.80379 0.00009 0.00000 -0.00017 -0.00018 1.80361 A11 2.08851 -0.00006 0.00000 0.00049 0.00049 2.08900 A12 2.07383 0.00002 0.00000 0.00063 0.00063 2.07446 A13 1.76441 0.00002 0.00000 -0.00174 -0.00173 1.76268 A14 1.59658 -0.00009 0.00000 -0.00186 -0.00186 1.59472 A15 2.00121 0.00002 0.00000 0.00078 0.00078 2.00198 A16 1.80410 0.00004 0.00000 0.00033 0.00032 1.80442 A17 1.59628 -0.00008 0.00000 -0.00325 -0.00325 1.59303 A18 1.76476 0.00004 0.00000 -0.00055 -0.00055 1.76421 A19 2.07336 0.00003 0.00000 0.00205 0.00205 2.07540 A20 2.08878 -0.00005 0.00000 -0.00085 -0.00085 2.08793 A21 2.00118 0.00002 0.00000 0.00059 0.00059 2.00177 A22 2.12219 0.00018 0.00000 0.00123 0.00122 2.12341 A23 2.05139 -0.00010 0.00000 -0.00060 -0.00060 2.05079 A24 2.05117 -0.00012 0.00000 -0.00060 -0.00059 2.05057 A25 1.80263 0.00001 0.00000 0.00076 0.00075 1.80338 A26 1.59685 -0.00015 0.00000 -0.00116 -0.00116 1.59569 A27 1.75997 0.00018 0.00000 0.00175 0.00176 1.76172 A28 2.07492 -0.00001 0.00000 -0.00092 -0.00091 2.07400 A29 2.08911 -0.00003 0.00000 0.00025 0.00025 2.08936 A30 2.00229 0.00001 0.00000 -0.00009 -0.00009 2.00220 D1 1.13005 -0.00017 0.00000 -0.00376 -0.00376 1.12630 D2 -1.64313 -0.00001 0.00000 -0.00245 -0.00245 -1.64558 D3 3.06727 0.00004 0.00000 0.00065 0.00064 3.06792 D4 0.29409 0.00020 0.00000 0.00196 0.00196 0.29604 D5 -0.60166 0.00000 0.00000 -0.00159 -0.00159 -0.60324 D6 2.90834 0.00016 0.00000 -0.00028 -0.00027 2.90807 D7 0.00391 -0.00002 0.00000 0.00576 0.00577 0.00967 D8 -2.09353 0.00003 0.00000 0.00692 0.00693 -2.08661 D9 2.17330 0.00003 0.00000 0.00706 0.00707 2.18037 D10 -2.16460 -0.00008 0.00000 0.00431 0.00431 -2.16030 D11 2.02114 -0.00002 0.00000 0.00547 0.00547 2.02661 D12 0.00479 -0.00003 0.00000 0.00561 0.00561 0.01040 D13 2.10243 -0.00008 0.00000 0.00474 0.00474 2.10717 D14 0.00499 -0.00002 0.00000 0.00590 0.00590 0.01089 D15 -2.01136 -0.00002 0.00000 0.00604 0.00604 -2.00532 D16 -1.13317 0.00014 0.00000 -0.00189 -0.00189 -1.13506 D17 -3.07515 0.00008 0.00000 0.00016 0.00016 -3.07499 D18 0.59914 0.00010 0.00000 -0.00399 -0.00399 0.59515 D19 1.63993 -0.00001 0.00000 -0.00311 -0.00311 1.63682 D20 -0.30205 -0.00008 0.00000 -0.00106 -0.00106 -0.30311 D21 -2.91094 -0.00006 0.00000 -0.00521 -0.00521 -2.91615 D22 0.00179 0.00000 0.00000 0.00705 0.00705 0.00884 D23 2.09769 0.00002 0.00000 0.00830 0.00830 2.10599 D24 -2.16983 0.00002 0.00000 0.00809 0.00809 -2.16174 D25 2.17284 -0.00002 0.00000 0.00679 0.00679 2.17963 D26 -2.01445 0.00000 0.00000 0.00804 0.00804 -2.00641 D27 0.00122 0.00000 0.00000 0.00783 0.00783 0.00905 D28 -2.09463 -0.00001 0.00000 0.00696 0.00696 -2.08767 D29 0.00127 0.00001 0.00000 0.00820 0.00820 0.00947 D30 2.01693 0.00001 0.00000 0.00800 0.00800 2.02493 D31 1.13269 -0.00017 0.00000 -0.00553 -0.00553 1.12716 D32 -1.63929 -0.00002 0.00000 -0.00547 -0.00547 -1.64476 D33 -0.59930 -0.00011 0.00000 -0.00254 -0.00254 -0.60184 D34 2.91190 0.00004 0.00000 -0.00248 -0.00248 2.90943 D35 3.07546 -0.00011 0.00000 -0.00640 -0.00640 3.06906 D36 0.30348 0.00003 0.00000 -0.00634 -0.00634 0.29714 D37 -1.13482 0.00020 0.00000 -0.00104 -0.00103 -1.13585 D38 0.59749 0.00003 0.00000 -0.00226 -0.00226 0.59522 D39 -3.07074 -0.00002 0.00000 -0.00387 -0.00386 -3.07461 D40 1.63721 0.00006 0.00000 -0.00110 -0.00109 1.63611 D41 -2.91367 -0.00012 0.00000 -0.00232 -0.00232 -2.91600 D42 -0.29872 -0.00017 0.00000 -0.00393 -0.00392 -0.30264 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.012142 0.001800 NO RMS Displacement 0.004370 0.001200 NO Predicted change in Energy=-2.294666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933677 1.204277 -1.951215 2 6 0 -0.251786 0.923138 -1.299650 3 6 0 -0.277160 0.223333 -0.108869 4 6 0 0.449732 -1.714572 -0.659045 5 6 0 0.702978 -1.589102 -2.011610 6 6 0 1.674201 -0.731616 -2.491027 7 1 0 0.910416 1.690586 -2.908411 8 1 0 -1.156301 0.943884 -1.882992 9 1 0 -0.074188 -1.890234 -2.692874 10 1 0 2.565659 -0.582089 -1.910450 11 1 0 1.803035 -0.612388 -3.550450 12 1 0 1.812761 1.404524 -1.367151 13 1 0 -1.219639 -0.030926 0.338702 14 1 0 0.529497 0.356446 0.588056 15 1 0 1.267549 -1.630533 0.032465 16 1 0 -0.357147 -2.339965 -0.325737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381629 0.000000 3 C 2.413010 1.381423 0.000000 4 C 3.228558 2.803573 2.141621 0.000000 5 C 2.803540 2.780254 2.804641 1.381778 0.000000 6 C 2.141835 2.804821 3.224037 2.412817 1.381448 7 H 1.073900 2.127864 3.376478 4.106943 3.406411 8 H 2.107241 1.076506 2.107035 3.338380 3.144754 9 H 3.337940 3.144468 3.344464 2.107560 1.076470 10 H 2.419945 3.252197 3.460638 2.706599 2.119880 11 H 2.571693 3.412658 4.107325 3.377345 2.128878 12 H 1.074253 2.121001 2.710398 3.476784 3.257107 13 H 3.377309 2.128656 1.073887 2.572346 3.412966 14 H 2.707411 2.120136 1.074299 2.418831 3.251695 15 H 3.476004 3.256401 2.417213 1.074277 2.121014 16 H 4.107317 3.406970 2.573698 1.073901 2.128339 6 7 8 9 10 6 C 0.000000 7 H 2.573838 0.000000 8 H 3.344959 2.424947 0.000000 9 H 2.107131 3.719970 3.139921 0.000000 10 H 1.074302 2.983423 4.022727 3.048314 0.000000 11 H 1.073866 2.551994 3.736317 2.427404 1.808898 12 H 2.417725 1.808740 3.048543 4.021635 2.192866 13 H 4.107633 4.247880 2.426972 3.736247 4.437448 14 H 3.460489 3.761690 3.048454 4.022003 3.356984 15 H 2.709508 4.450408 4.021399 3.048799 2.561102 16 H 3.376632 4.951996 3.721203 2.426038 3.760882 11 12 13 14 15 11 H 0.000000 12 H 2.972343 0.000000 13 H 4.959855 3.763762 0.000000 14 H 4.437090 2.562825 1.808787 0.000000 15 H 3.763063 3.386407 2.972983 2.191230 0.000000 16 H 4.248491 4.451319 2.552848 2.981910 1.808657 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 1.076346 1.203096 -0.174184 2 6 0 1.390191 -0.007070 0.413945 3 6 0 1.065230 -1.209872 -0.182710 4 6 0 -1.076363 -1.203028 -0.174118 5 6 0 -1.390027 0.007133 0.414470 6 6 0 -1.065461 1.209749 -0.182831 7 1 0 1.283418 2.117154 0.350108 8 1 0 1.570353 -0.011713 1.475258 9 1 0 -1.569478 0.011963 1.475866 10 1 0 -1.087662 1.278481 -1.254703 11 1 0 -1.268464 2.130878 0.330492 12 1 0 1.105177 1.283339 -1.245048 13 1 0 1.269147 -2.130659 0.330909 14 1 0 1.086409 -1.279400 -1.254548 15 1 0 -1.104799 -1.282545 -1.245071 16 1 0 -1.283601 -2.117545 0.349308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5340720 3.7548804 2.3786355 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 228.7777156204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602797523 A.U. after 11 cycles Convg = 0.2565D-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 -0.000116975 -0.000243676 -0.000003409 2 6 0.000133788 0.000242743 0.000149695 3 6 0.000028258 -0.000113235 -0.000181496 4 6 -0.000089056 0.000255062 -0.000222068 5 6 0.000290012 -0.000167126 0.000228916 6 6 -0.000269555 0.000053114 0.000087420 7 1 0.000039074 0.000119140 0.000029872 8 1 0.000138729 -0.000163541 0.000017437 9 1 -0.000001954 0.000166296 0.000108252 10 1 -0.000021529 0.000002108 -0.000062905 11 1 -0.000004759 -0.000086029 -0.000029016 12 1 -0.000066804 -0.000052547 0.000021186 13 1 -0.000031182 0.000031699 -0.000015848 14 1 -0.000069728 0.000061882 -0.000016103 15 1 -0.000001561 -0.000014344 -0.000110306 16 1 0.000043240 -0.000091545 -0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290012 RMS 0.000124598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000331841 RMS 0.000069229 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15154 0.00402 0.01219 0.01617 0.01709 Eigenvalues --- 0.02125 0.03524 0.03824 0.05006 0.05876 Eigenvalues --- 0.06169 0.06232 0.06307 0.06416 0.07356 Eigenvalues --- 0.07767 0.08000 0.08226 0.08260 0.08593 Eigenvalues --- 0.09610 0.10268 0.14951 0.14962 0.15598 Eigenvalues --- 0.15861 0.19192 0.25096 0.35185 0.35293 Eigenvalues --- 0.36921 0.37225 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37264 0.37322 Eigenvalues --- 0.38594 0.539421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60921 -0.54863 0.19939 0.19728 -0.18304 R10 D34 A10 A1 D33 1 -0.18145 0.11449 -0.10299 0.10298 0.09326 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05459 0.19939 0.00000 -0.15154 2 R2 -0.58872 -0.54863 -0.00008 0.00402 3 R3 0.00000 0.00081 -0.00001 0.01219 4 R4 0.00000 0.00691 -0.00010 0.01617 5 R5 -0.05447 -0.18304 0.00004 0.01709 6 R6 0.00000 0.01521 -0.00014 0.02125 7 R7 0.58860 0.60921 0.00006 0.03524 8 R8 0.00000 -0.00237 0.00000 0.03824 9 R9 0.00000 -0.00089 0.00001 0.05006 10 R10 -0.05457 -0.18145 -0.00007 0.05876 11 R11 0.00000 -0.00074 -0.00004 0.06169 12 R12 0.00000 -0.00351 0.00001 0.06232 13 R13 0.05441 0.19728 0.00003 0.06307 14 R14 0.00000 0.01375 -0.00001 0.06416 15 R15 0.00000 0.00732 0.00003 0.07356 16 R16 0.00000 0.00180 0.00000 0.07767 17 A1 0.11093 0.10298 0.00002 0.08000 18 A2 -0.03874 -0.04535 0.00009 0.08226 19 A3 -0.01483 -0.00570 0.00004 0.08260 20 A4 0.03529 -0.03334 0.00004 0.08593 21 A5 -0.00309 0.05591 0.00001 0.09610 22 A6 -0.02135 -0.01268 -0.00001 0.10268 23 A7 -0.00054 -0.00889 0.00001 0.14951 24 A8 0.00384 0.00604 -0.00003 0.14962 25 A9 -0.00331 -0.00157 0.00004 0.15598 26 A10 -0.11092 -0.10299 -0.00002 0.15861 27 A11 0.03892 0.04722 -0.00001 0.19192 28 A12 0.01453 0.02445 0.00026 0.25096 29 A13 -0.03530 0.01232 -0.00006 0.35185 30 A14 0.00309 -0.06447 0.00007 0.35293 31 A15 0.02132 0.00684 -0.00003 0.36921 32 A16 -0.11083 -0.09062 0.00003 0.37225 33 A17 0.00296 -0.06884 -0.00002 0.37229 34 A18 -0.03523 0.00639 -0.00001 0.37230 35 A19 0.01483 0.02798 -0.00001 0.37230 36 A20 0.03870 0.04266 0.00001 0.37230 37 A21 0.02133 0.00680 0.00001 0.37231 38 A22 0.00053 -0.00925 0.00001 0.37232 39 A23 -0.00383 -0.00149 0.00000 0.37264 40 A24 0.00329 0.00349 -0.00012 0.37322 41 A25 0.11096 0.08998 -0.00022 0.38594 42 A26 -0.00310 0.05331 -0.00046 0.53942 43 A27 0.03527 -0.02921 0.000001000.00000 44 A28 -0.01459 -0.00388 0.000001000.00000 45 A29 -0.03880 -0.04089 0.000001000.00000 46 A30 -0.02135 -0.01286 0.000001000.00000 47 D1 0.05602 0.06112 0.000001000.00000 48 D2 0.05672 0.07477 0.000001000.00000 49 D3 0.15938 0.07031 0.000001000.00000 50 D4 0.16008 0.08396 0.000001000.00000 51 D5 -0.00173 -0.06503 0.000001000.00000 52 D6 -0.00103 -0.05139 0.000001000.00000 53 D7 0.00041 -0.00993 0.000001000.00000 54 D8 -0.00194 -0.03621 0.000001000.00000 55 D9 0.01642 -0.03157 0.000001000.00000 56 D10 -0.01609 0.01299 0.000001000.00000 57 D11 -0.01845 -0.01328 0.000001000.00000 58 D12 -0.00008 -0.00864 0.000001000.00000 59 D13 0.00234 0.01721 0.000001000.00000 60 D14 -0.00002 -0.00906 0.000001000.00000 61 D15 0.01835 -0.00442 0.000001000.00000 62 D16 0.05595 0.05323 0.000001000.00000 63 D17 0.15942 0.08788 0.000001000.00000 64 D18 -0.00174 -0.07674 0.000001000.00000 65 D19 0.05669 0.04112 0.000001000.00000 66 D20 0.16016 0.07576 0.000001000.00000 67 D21 -0.00100 -0.08885 0.000001000.00000 68 D22 -0.00043 -0.01326 0.000001000.00000 69 D23 -0.00231 -0.01883 0.000001000.00000 70 D24 0.01609 -0.02677 0.000001000.00000 71 D25 -0.01647 0.00300 0.000001000.00000 72 D26 -0.01835 -0.00257 0.000001000.00000 73 D27 0.00004 -0.01051 0.000001000.00000 74 D28 0.00189 -0.00312 0.000001000.00000 75 D29 0.00001 -0.00869 0.000001000.00000 76 D30 0.01841 -0.01663 0.000001000.00000 77 D31 -0.05620 -0.03349 0.000001000.00000 78 D32 -0.05683 -0.01226 0.000001000.00000 79 D33 0.00159 0.09326 0.000001000.00000 80 D34 0.00096 0.11449 0.000001000.00000 81 D35 -0.15953 -0.06889 0.000001000.00000 82 D36 -0.16016 -0.04766 0.000001000.00000 83 D37 -0.05584 -0.04734 0.000001000.00000 84 D38 0.00181 0.06834 0.000001000.00000 85 D39 -0.15936 -0.05484 0.000001000.00000 86 D40 -0.05664 -0.06957 0.000001000.00000 87 D41 0.00101 0.04611 0.000001000.00000 88 D42 -0.16016 -0.07707 0.000001000.00000 RFO step: Lambda0=3.812089533D-13 Lambda=-4.45364310D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274650 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61090 -0.00020 0.00000 -0.00029 -0.00029 2.61061 R2 4.04748 -0.00007 0.00000 -0.00316 -0.00316 4.04432 R3 2.02938 0.00003 0.00000 0.00009 0.00009 2.02946 R4 2.03004 -0.00005 0.00000 -0.00006 -0.00006 2.02998 R5 2.61051 -0.00020 0.00000 0.00004 0.00004 2.61055 R6 2.03430 -0.00013 0.00000 -0.00011 -0.00011 2.03420 R7 4.04708 -0.00006 0.00000 -0.00408 -0.00408 4.04300 R8 2.02935 0.00001 0.00000 0.00009 0.00009 2.02944 R9 2.03013 -0.00006 0.00000 -0.00005 -0.00005 2.03008 R10 2.61118 -0.00033 0.00000 -0.00041 -0.00041 2.61078 R11 2.03009 -0.00007 0.00000 -0.00004 -0.00004 2.03005 R12 2.02938 0.00002 0.00000 0.00008 0.00008 2.02946 R13 2.61056 -0.00024 0.00000 -0.00018 -0.00018 2.61038 R14 2.03423 -0.00011 0.00000 -0.00010 -0.00010 2.03413 R15 2.03014 -0.00005 0.00000 -0.00010 -0.00010 2.03004 R16 2.02931 0.00002 0.00000 0.00009 0.00009 2.02940 A1 1.80451 -0.00003 0.00000 -0.00011 -0.00011 1.80440 A2 2.08737 -0.00001 0.00000 0.00025 0.00025 2.08762 A3 2.07563 -0.00001 0.00000 -0.00047 -0.00047 2.07516 A4 1.76415 0.00006 0.00000 -0.00072 -0.00072 1.76342 A5 1.59338 0.00002 0.00000 0.00169 0.00169 1.59507 A6 2.00195 0.00000 0.00000 -0.00020 -0.00020 2.00175 A7 2.12392 0.00009 0.00000 -0.00043 -0.00043 2.12349 A8 2.05044 -0.00005 0.00000 -0.00008 -0.00008 2.05036 A9 2.05040 -0.00005 0.00000 0.00010 0.00011 2.05051 A10 1.80361 -0.00003 0.00000 0.00049 0.00049 1.80410 A11 2.08900 0.00000 0.00000 -0.00037 -0.00037 2.08863 A12 2.07446 -0.00004 0.00000 -0.00033 -0.00033 2.07413 A13 1.76268 0.00003 0.00000 0.00072 0.00072 1.76340 A14 1.59472 0.00006 0.00000 0.00094 0.00094 1.59566 A15 2.00198 0.00000 0.00000 -0.00040 -0.00040 2.00159 A16 1.80442 0.00001 0.00000 0.00011 0.00010 1.80452 A17 1.59303 0.00003 0.00000 0.00179 0.00179 1.59482 A18 1.76421 0.00005 0.00000 0.00007 0.00007 1.76428 A19 2.07540 -0.00003 0.00000 -0.00092 -0.00092 2.07448 A20 2.08793 -0.00003 0.00000 0.00020 0.00020 2.08814 A21 2.00177 0.00001 0.00000 -0.00028 -0.00028 2.00149 A22 2.12341 0.00010 0.00000 -0.00037 -0.00037 2.12304 A23 2.05079 -0.00007 0.00000 -0.00008 -0.00008 2.05070 A24 2.05057 -0.00004 0.00000 -0.00002 -0.00002 2.05055 A25 1.80338 0.00000 0.00000 0.00036 0.00035 1.80373 A26 1.59569 0.00000 0.00000 0.00084 0.00084 1.59653 A27 1.76172 0.00005 0.00000 0.00014 0.00014 1.76187 A28 2.07400 -0.00001 0.00000 0.00017 0.00017 2.07417 A29 2.08936 -0.00001 0.00000 -0.00051 -0.00051 2.08885 A30 2.00220 0.00000 0.00000 -0.00032 -0.00032 2.00188 D1 1.12630 -0.00001 0.00000 0.00171 0.00171 1.12801 D2 -1.64558 0.00006 0.00000 0.00293 0.00293 -1.64265 D3 3.06792 0.00003 0.00000 0.00086 0.00086 3.06877 D4 0.29604 0.00010 0.00000 0.00207 0.00207 0.29812 D5 -0.60324 -0.00001 0.00000 -0.00007 -0.00007 -0.60332 D6 2.90807 0.00006 0.00000 0.00114 0.00114 2.90921 D7 0.00967 -0.00004 0.00000 -0.00418 -0.00418 0.00549 D8 -2.08661 -0.00003 0.00000 -0.00466 -0.00466 -2.09126 D9 2.18037 -0.00003 0.00000 -0.00454 -0.00454 2.17583 D10 -2.16030 -0.00004 0.00000 -0.00411 -0.00411 -2.16441 D11 2.02661 -0.00003 0.00000 -0.00459 -0.00459 2.02202 D12 0.01040 -0.00003 0.00000 -0.00447 -0.00447 0.00593 D13 2.10717 -0.00005 0.00000 -0.00420 -0.00420 2.10297 D14 0.01089 -0.00003 0.00000 -0.00468 -0.00468 0.00621 D15 -2.00532 -0.00004 0.00000 -0.00456 -0.00456 -2.00988 D16 -1.13506 0.00003 0.00000 0.00210 0.00211 -1.13295 D17 -3.07499 0.00002 0.00000 0.00103 0.00104 -3.07396 D18 0.59515 0.00007 0.00000 0.00341 0.00341 0.59856 D19 1.63682 -0.00004 0.00000 0.00085 0.00085 1.63768 D20 -0.30311 -0.00005 0.00000 -0.00022 -0.00022 -0.30333 D21 -2.91615 0.00001 0.00000 0.00216 0.00216 -2.91400 D22 0.00884 -0.00003 0.00000 -0.00413 -0.00413 0.00471 D23 2.10599 -0.00005 0.00000 -0.00455 -0.00455 2.10143 D24 -2.16174 -0.00002 0.00000 -0.00442 -0.00442 -2.16616 D25 2.17963 -0.00002 0.00000 -0.00403 -0.00403 2.17560 D26 -2.00641 -0.00004 0.00000 -0.00446 -0.00446 -2.01087 D27 0.00905 -0.00002 0.00000 -0.00433 -0.00433 0.00472 D28 -2.08767 0.00000 0.00000 -0.00414 -0.00414 -2.09181 D29 0.00947 -0.00002 0.00000 -0.00456 -0.00456 0.00491 D30 2.02493 0.00001 0.00000 -0.00443 -0.00443 2.02050 D31 1.12716 -0.00002 0.00000 0.00182 0.00182 1.12897 D32 -1.64476 0.00004 0.00000 0.00326 0.00326 -1.64150 D33 -0.60184 -0.00005 0.00000 -0.00007 -0.00007 -0.60191 D34 2.90943 0.00001 0.00000 0.00137 0.00138 2.91080 D35 3.06906 0.00004 0.00000 0.00207 0.00207 3.07113 D36 0.29714 0.00009 0.00000 0.00351 0.00351 0.30065 D37 -1.13585 0.00004 0.00000 0.00218 0.00218 -1.13367 D38 0.59522 0.00004 0.00000 0.00344 0.00344 0.59867 D39 -3.07461 -0.00002 0.00000 0.00199 0.00199 -3.07261 D40 1.63611 -0.00002 0.00000 0.00072 0.00072 1.63684 D41 -2.91600 -0.00003 0.00000 0.00199 0.00199 -2.91401 D42 -0.30264 -0.00008 0.00000 0.00054 0.00054 -0.30211 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.008332 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-2.227938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935266 1.203311 -1.949687 2 6 0 -0.251355 0.922724 -1.300317 3 6 0 -0.278634 0.222138 -0.110012 4 6 0 0.451126 -1.712887 -0.658136 5 6 0 0.702405 -1.588696 -2.010966 6 6 0 1.672651 -0.731209 -2.492082 7 1 0 0.914258 1.690966 -2.906301 8 1 0 -1.154670 0.943437 -1.885415 9 1 0 -0.076107 -1.889567 -2.690723 10 1 0 2.566126 -0.583213 -1.914313 11 1 0 1.798626 -0.611680 -3.551861 12 1 0 1.813235 1.402500 -1.363649 13 1 0 -1.222060 -0.032551 0.335427 14 1 0 0.525745 0.356976 0.589170 15 1 0 1.270479 -1.627730 0.031380 16 1 0 -0.353807 -2.339757 -0.322773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381478 0.000000 3 C 2.412604 1.381445 0.000000 4 C 3.225943 2.802199 2.139464 0.000000 5 C 2.802371 2.778833 2.802710 1.381563 0.000000 6 C 2.140162 2.803141 3.223451 2.412297 1.381352 7 H 1.073946 2.127918 3.376341 4.105478 3.406272 8 H 2.107012 1.076451 2.107075 3.337791 3.142640 9 H 3.337349 3.142120 3.340715 2.107274 1.076417 10 H 2.419219 3.253157 3.463632 2.706911 2.119857 11 H 2.570320 3.409732 4.105677 3.376693 2.128524 12 H 1.074219 2.120549 2.709387 3.472567 3.255797 13 H 3.376856 2.128491 1.073934 2.571039 3.410383 14 H 2.707358 2.119933 1.074273 2.417782 3.252316 15 H 3.471569 3.254876 2.416972 1.074255 2.120239 16 H 4.106323 3.407326 2.571813 1.073942 2.128303 6 7 8 9 10 6 C 0.000000 7 H 2.571705 0.000000 8 H 3.341590 2.425174 0.000000 9 H 2.106990 3.721224 3.136515 0.000000 10 H 1.074252 2.980704 4.021916 3.048076 0.000000 11 H 1.073913 2.549713 3.730602 2.426762 1.808710 12 H 2.417816 1.808632 3.048186 4.021000 2.193884 13 H 4.106370 4.247724 2.426774 3.730857 4.440147 14 H 3.463185 3.761488 3.048163 4.020805 3.363708 15 H 2.708017 4.446416 4.020740 3.048229 2.560359 16 H 3.376368 4.952710 3.723250 2.426309 3.760911 11 12 13 14 15 11 H 0.000000 12 H 2.974123 0.000000 13 H 4.956908 3.762877 0.000000 14 H 4.439218 2.562080 1.808573 0.000000 15 H 3.761770 3.379791 2.974859 2.191989 0.000000 16 H 4.248085 4.447919 2.551527 2.979533 1.808511 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 1.073180 1.204285 -0.176179 2 6 0 1.389515 -0.004052 0.414020 3 6 0 1.066488 -1.208305 -0.180807 4 6 0 -1.072968 -1.204190 -0.176039 5 6 0 -1.389306 0.004068 0.414517 6 6 0 -1.066973 1.208094 -0.180931 7 1 0 1.279247 2.119913 0.345857 8 1 0 1.568825 -0.006512 1.475428 9 1 0 -1.567662 0.006792 1.476051 10 1 0 -1.092107 1.279394 -1.252519 11 1 0 -1.270430 2.127778 0.334892 12 1 0 1.101769 1.282148 -1.247191 13 1 0 1.271435 -2.127789 0.334828 14 1 0 1.090674 -1.279902 -1.252419 15 1 0 -1.101308 -1.280943 -1.247174 16 1 0 -1.280061 -2.120284 0.344763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353301 3.7593363 2.3807989 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 228.8416746790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602800371 A.U. after 10 cycles Convg = 0.8732D-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 -0.000140523 -0.000017841 -0.000073694 2 6 0.000068778 0.000325317 0.000093509 3 6 -0.000050299 -0.000083589 -0.000009142 4 6 -0.000103228 0.000052819 0.000018435 5 6 0.000273191 -0.000209568 0.000003935 6 6 -0.000139720 -0.000036736 -0.000103898 7 1 0.000015587 0.000102983 0.000053831 8 1 0.000093116 -0.000156441 0.000002600 9 1 -0.000021045 0.000131831 0.000068183 10 1 -0.000015559 0.000063177 0.000005599 11 1 0.000019149 -0.000098634 -0.000012381 12 1 0.000006052 -0.000088040 0.000022821 13 1 -0.000016462 0.000033117 -0.000022995 14 1 -0.000014728 0.000010262 -0.000002670 15 1 0.000001827 0.000012022 -0.000024602 16 1 0.000023864 -0.000040679 -0.000019532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325317 RMS 0.000093117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111667 RMS 0.000043029 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.14107 0.00272 0.01119 0.01606 0.01715 Eigenvalues --- 0.02161 0.03224 0.03828 0.05008 0.05685 Eigenvalues --- 0.06169 0.06230 0.06308 0.06417 0.07320 Eigenvalues --- 0.07775 0.08008 0.08234 0.08264 0.08592 Eigenvalues --- 0.09609 0.10274 0.14421 0.14950 0.15000 Eigenvalues --- 0.15859 0.19192 0.24397 0.35076 0.35293 Eigenvalues --- 0.36916 0.37224 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37261 0.37338 Eigenvalues --- 0.38338 0.545651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.62371 -0.53459 0.19802 0.19539 -0.18233 R10 D34 A10 A1 D33 1 -0.18014 0.12387 -0.10381 0.10335 0.09902 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05454 0.19802 -0.00008 -0.14107 2 R2 -0.58880 -0.53459 -0.00006 0.00272 3 R3 0.00000 0.00066 -0.00006 0.01119 4 R4 0.00000 0.00742 -0.00004 0.01606 5 R5 -0.05452 -0.18233 0.00001 0.01715 6 R6 0.00000 0.01344 0.00003 0.02161 7 R7 0.58848 0.62371 -0.00008 0.03224 8 R8 0.00000 -0.00283 0.00000 0.03828 9 R9 0.00000 -0.00137 0.00000 0.05008 10 R10 -0.05456 -0.18014 -0.00006 0.05685 11 R11 0.00000 -0.00135 0.00000 0.06169 12 R12 0.00000 -0.00394 0.00001 0.06230 13 R13 0.05442 0.19539 0.00000 0.06308 14 R14 0.00000 0.01240 0.00000 0.06417 15 R15 0.00000 0.00785 -0.00003 0.07320 16 R16 0.00000 0.00179 0.00000 0.07775 17 A1 0.11100 0.10335 0.00000 0.08008 18 A2 -0.03877 -0.05140 -0.00002 0.08234 19 A3 -0.01488 0.00160 -0.00002 0.08264 20 A4 0.03528 -0.03497 0.00000 0.08592 21 A5 -0.00313 0.05386 0.00000 0.09609 22 A6 -0.02141 -0.01200 -0.00002 0.10274 23 A7 -0.00030 -0.00348 0.00026 0.14421 24 A8 0.00371 0.00353 -0.00001 0.14950 25 A9 -0.00344 -0.00321 -0.00006 0.15000 26 A10 -0.11086 -0.10381 -0.00002 0.15859 27 A11 0.03898 0.04758 0.00000 0.19192 28 A12 0.01475 0.02305 0.00020 0.24397 29 A13 -0.03529 0.01932 0.00005 0.35076 30 A14 0.00297 -0.06800 0.00000 0.35293 31 A15 0.02140 0.00676 -0.00001 0.36916 32 A16 -0.11080 -0.09058 0.00002 0.37224 33 A17 0.00287 -0.07512 -0.00001 0.37228 34 A18 -0.03524 0.01647 0.00000 0.37230 35 A19 0.01493 0.02733 0.00000 0.37230 36 A20 0.03885 0.04201 0.00000 0.37230 37 A21 0.02141 0.00629 0.00000 0.37231 38 A22 0.00029 -0.00700 0.00000 0.37232 39 A23 -0.00372 -0.00267 -0.00001 0.37261 40 A24 0.00340 0.00135 0.00000 0.37338 41 A25 0.11101 0.08947 -0.00014 0.38338 42 A26 -0.00312 0.05162 -0.00006 0.54565 43 A27 0.03525 -0.03251 0.000001000.00000 44 A28 -0.01476 -0.00053 0.000001000.00000 45 A29 -0.03878 -0.04251 0.000001000.00000 46 A30 -0.02141 -0.01183 0.000001000.00000 47 D1 0.05589 0.05620 0.000001000.00000 48 D2 0.05667 0.06638 0.000001000.00000 49 D3 0.15927 0.06077 0.000001000.00000 50 D4 0.16006 0.07095 0.000001000.00000 51 D5 -0.00182 -0.07014 0.000001000.00000 52 D6 -0.00104 -0.05996 0.000001000.00000 53 D7 0.00023 -0.00432 0.000001000.00000 54 D8 -0.00209 -0.03368 0.000001000.00000 55 D9 0.01631 -0.02932 0.000001000.00000 56 D10 -0.01614 0.02588 0.000001000.00000 57 D11 -0.01846 -0.00348 0.000001000.00000 58 D12 -0.00006 0.00088 0.000001000.00000 59 D13 0.00231 0.03013 0.000001000.00000 60 D14 -0.00001 0.00076 0.000001000.00000 61 D15 0.01839 0.00513 0.000001000.00000 62 D16 0.05613 0.05502 0.000001000.00000 63 D17 0.15951 0.08132 0.000001000.00000 64 D18 -0.00158 -0.08009 0.000001000.00000 65 D19 0.05680 0.04620 0.000001000.00000 66 D20 0.16017 0.07250 0.000001000.00000 67 D21 -0.00092 -0.08891 0.000001000.00000 68 D22 -0.00024 -0.01124 0.000001000.00000 69 D23 -0.00225 -0.01955 0.000001000.00000 70 D24 0.01614 -0.02829 0.000001000.00000 71 D25 -0.01636 0.00795 0.000001000.00000 72 D26 -0.01837 -0.00035 0.000001000.00000 73 D27 0.00002 -0.00909 0.000001000.00000 74 D28 0.00202 0.00172 0.000001000.00000 75 D29 0.00000 -0.00658 0.000001000.00000 76 D30 0.01840 -0.01532 0.000001000.00000 77 D31 -0.05629 -0.03529 0.000001000.00000 78 D32 -0.05689 -0.01044 0.000001000.00000 79 D33 0.00148 0.09902 0.000001000.00000 80 D34 0.00088 0.12387 0.000001000.00000 81 D35 -0.15958 -0.05844 0.000001000.00000 82 D36 -0.16018 -0.03359 0.000001000.00000 83 D37 -0.05580 -0.04908 0.000001000.00000 84 D38 0.00186 0.06546 0.000001000.00000 85 D39 -0.15928 -0.05131 0.000001000.00000 86 D40 -0.05664 -0.07475 0.000001000.00000 87 D41 0.00102 0.03980 0.000001000.00000 88 D42 -0.16012 -0.07697 0.000001000.00000 RFO step: Lambda0=4.689432063D-08 Lambda=-2.68773565D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00278367 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 -0.00008 0.00000 -0.00010 -0.00010 2.61052 R2 4.04432 0.00011 0.00000 -0.00054 -0.00054 4.04378 R3 2.02946 0.00000 0.00000 -0.00003 -0.00003 2.02943 R4 2.02998 0.00000 0.00000 0.00006 0.00006 2.03004 R5 2.61055 0.00000 0.00000 0.00010 0.00010 2.61066 R6 2.03420 -0.00008 0.00000 -0.00005 -0.00005 2.03414 R7 4.04300 0.00003 0.00000 -0.00044 -0.00044 4.04256 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.03008 -0.00001 0.00000 -0.00001 -0.00001 2.03007 R10 2.61078 0.00000 0.00000 0.00000 0.00000 2.61078 R11 2.03005 -0.00001 0.00000 0.00003 0.00003 2.03008 R12 2.02946 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61038 -0.00008 0.00000 0.00010 0.00010 2.61047 R14 2.03413 -0.00006 0.00000 -0.00001 -0.00001 2.03413 R15 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.02940 0.00000 0.00000 0.00003 0.00003 2.02943 A1 1.80440 0.00000 0.00000 -0.00004 -0.00004 1.80436 A2 2.08762 -0.00002 0.00000 0.00063 0.00063 2.08826 A3 2.07516 0.00000 0.00000 -0.00080 -0.00080 2.07437 A4 1.76342 0.00007 0.00000 0.00008 0.00008 1.76351 A5 1.59507 -0.00005 0.00000 0.00033 0.00033 1.59540 A6 2.00175 0.00000 0.00000 -0.00006 -0.00006 2.00169 A7 2.12349 0.00010 0.00000 -0.00019 -0.00019 2.12330 A8 2.05036 -0.00005 0.00000 -0.00006 -0.00006 2.05030 A9 2.05051 -0.00007 0.00000 -0.00017 -0.00017 2.05034 A10 1.80410 0.00001 0.00000 0.00044 0.00044 1.80454 A11 2.08863 -0.00002 0.00000 -0.00035 -0.00035 2.08828 A12 2.07413 -0.00001 0.00000 0.00014 0.00014 2.07427 A13 1.76340 0.00004 0.00000 0.00032 0.00032 1.76372 A14 1.59566 -0.00001 0.00000 -0.00030 -0.00030 1.59536 A15 2.00159 0.00001 0.00000 -0.00002 -0.00002 2.00157 A16 1.80452 0.00001 0.00000 -0.00002 -0.00002 1.80450 A17 1.59482 -0.00002 0.00000 0.00051 0.00051 1.59533 A18 1.76428 0.00004 0.00000 -0.00052 -0.00052 1.76376 A19 2.07448 0.00000 0.00000 -0.00003 -0.00002 2.07446 A20 2.08814 -0.00003 0.00000 -0.00001 -0.00001 2.08813 A21 2.00149 0.00001 0.00000 0.00006 0.00006 2.00155 A22 2.12304 0.00010 0.00000 0.00045 0.00045 2.12349 A23 2.05070 -0.00006 0.00000 -0.00039 -0.00039 2.05031 A24 2.05055 -0.00006 0.00000 -0.00033 -0.00033 2.05022 A25 1.80373 0.00000 0.00000 0.00051 0.00051 1.80424 A26 1.59653 -0.00007 0.00000 -0.00083 -0.00083 1.59570 A27 1.76187 0.00009 0.00000 0.00132 0.00132 1.76319 A28 2.07417 0.00000 0.00000 0.00032 0.00032 2.07449 A29 2.08885 -0.00002 0.00000 -0.00065 -0.00065 2.08821 A30 2.00188 0.00001 0.00000 -0.00019 -0.00019 2.00169 D1 1.12801 -0.00005 0.00000 0.00202 0.00202 1.13003 D2 -1.64265 0.00002 0.00000 0.00336 0.00336 -1.63929 D3 3.06877 0.00003 0.00000 0.00240 0.00240 3.07117 D4 0.29812 0.00010 0.00000 0.00373 0.00373 0.30185 D5 -0.60332 0.00001 0.00000 0.00192 0.00192 -0.60140 D6 2.90921 0.00008 0.00000 0.00325 0.00325 2.91246 D7 0.00549 -0.00002 0.00000 -0.00486 -0.00486 0.00063 D8 -2.09126 -0.00001 0.00000 -0.00504 -0.00504 -2.09630 D9 2.17583 -0.00001 0.00000 -0.00481 -0.00481 2.17102 D10 -2.16441 -0.00003 0.00000 -0.00558 -0.00558 -2.16998 D11 2.02202 -0.00002 0.00000 -0.00576 -0.00576 2.01627 D12 0.00593 -0.00002 0.00000 -0.00553 -0.00553 0.00040 D13 2.10297 -0.00003 0.00000 -0.00560 -0.00560 2.09737 D14 0.00621 -0.00002 0.00000 -0.00578 -0.00578 0.00044 D15 -2.00988 -0.00002 0.00000 -0.00555 -0.00555 -2.01543 D16 -1.13295 0.00007 0.00000 0.00210 0.00210 -1.13085 D17 -3.07396 0.00003 0.00000 0.00156 0.00156 -3.07239 D18 0.59856 0.00005 0.00000 0.00204 0.00204 0.60061 D19 1.63768 -0.00001 0.00000 0.00078 0.00078 1.63846 D20 -0.30333 -0.00005 0.00000 0.00025 0.00025 -0.30308 D21 -2.91400 -0.00002 0.00000 0.00073 0.00073 -2.91326 D22 0.00471 -0.00001 0.00000 -0.00385 -0.00385 0.00087 D23 2.10143 -0.00002 0.00000 -0.00373 -0.00373 2.09770 D24 -2.16616 -0.00001 0.00000 -0.00361 -0.00361 -2.16977 D25 2.17560 -0.00002 0.00000 -0.00393 -0.00393 2.17167 D26 -2.01087 -0.00002 0.00000 -0.00381 -0.00381 -2.01468 D27 0.00472 -0.00001 0.00000 -0.00370 -0.00370 0.00103 D28 -2.09181 0.00000 0.00000 -0.00398 -0.00398 -2.09579 D29 0.00491 -0.00001 0.00000 -0.00386 -0.00386 0.00104 D30 2.02050 0.00000 0.00000 -0.00375 -0.00375 2.01675 D31 1.12897 -0.00006 0.00000 0.00104 0.00104 1.13001 D32 -1.64150 0.00001 0.00000 0.00195 0.00195 -1.63956 D33 -0.60191 -0.00004 0.00000 0.00046 0.00046 -0.60145 D34 2.91080 0.00003 0.00000 0.00136 0.00136 2.91217 D35 3.07113 -0.00001 0.00000 0.00038 0.00038 3.07151 D36 0.30065 0.00006 0.00000 0.00129 0.00129 0.30194 D37 -1.13367 0.00008 0.00000 0.00305 0.00305 -1.13062 D38 0.59867 0.00001 0.00000 0.00248 0.00248 0.60115 D39 -3.07261 -0.00002 0.00000 0.00135 0.00135 -3.07126 D40 1.63684 0.00001 0.00000 0.00213 0.00213 1.63897 D41 -2.91401 -0.00006 0.00000 0.00156 0.00156 -2.91245 D42 -0.30211 -0.00009 0.00000 0.00043 0.00044 -0.30167 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008918 0.001800 NO RMS Displacement 0.002784 0.001200 NO Predicted change in Energy=-1.321400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936639 1.203132 -1.948169 2 6 0 -0.251105 0.923082 -1.300731 3 6 0 -0.280392 0.221866 -0.110781 4 6 0 0.452791 -1.712106 -0.657141 5 6 0 0.702499 -1.589053 -2.010367 6 6 0 1.671215 -0.731171 -2.494001 7 1 0 0.918170 1.693252 -2.903556 8 1 0 -1.153328 0.943520 -1.887470 9 1 0 -0.076978 -1.890762 -2.688640 10 1 0 2.566471 -0.583028 -1.919032 11 1 0 1.794242 -0.612439 -3.554230 12 1 0 1.813854 1.399531 -1.360008 13 1 0 -1.224757 -0.033554 0.332252 14 1 0 0.522109 0.357185 0.590450 15 1 0 1.272746 -1.624928 0.031429 16 1 0 -0.350891 -2.339764 -0.320264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381427 0.000000 3 C 2.412476 1.381499 0.000000 4 C 3.224822 2.802480 2.139233 0.000000 5 C 2.802675 2.779167 2.802487 1.381563 0.000000 6 C 2.139874 2.802813 3.224405 2.412643 1.381403 7 H 1.073929 2.128243 3.376555 4.106023 3.408494 8 H 2.106904 1.076423 2.106993 3.338514 3.142153 9 H 3.338846 3.142345 3.339151 2.107026 1.076414 10 H 2.418174 3.254135 3.467312 2.708289 2.120099 11 H 2.571228 3.408743 4.105790 3.376668 2.128190 12 H 1.074250 2.120041 2.708012 3.468256 3.254184 13 H 3.376588 2.128329 1.073938 2.571110 3.409070 14 H 2.707776 2.120062 1.074265 2.417282 3.253403 15 H 3.468385 3.254094 2.417253 1.074270 2.120236 16 H 4.106084 3.408436 2.571149 1.073940 2.128297 6 7 8 9 10 6 C 0.000000 7 H 2.571505 0.000000 8 H 3.339238 2.426033 0.000000 9 H 2.106826 3.725811 3.135851 0.000000 10 H 1.074253 2.977857 4.020976 3.047997 0.000000 11 H 1.073927 2.550900 3.726562 2.425865 1.808612 12 H 2.417886 1.808608 3.048004 4.020763 2.193052 13 H 4.106218 4.247877 2.426302 3.727252 4.443378 14 H 3.466814 3.761652 3.048108 4.020522 3.370595 15 H 2.708390 4.444118 4.020563 3.048146 2.561948 16 H 3.376628 4.954709 3.725586 2.426074 3.762072 11 12 13 14 15 11 H 0.000000 12 H 2.977082 0.000000 13 H 4.955220 3.761733 0.000000 14 H 4.442619 2.561128 1.808559 0.000000 15 H 3.762186 3.372869 2.976657 2.191970 0.000000 16 H 4.247798 4.444043 2.551083 2.977426 1.808557 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 1.070478 1.205884 -0.178118 2 6 0 1.389593 -0.000653 0.414145 3 6 0 1.069077 -1.206592 -0.178747 4 6 0 -1.070156 -1.205996 -0.178039 5 6 0 -1.389574 0.000701 0.414052 6 6 0 -1.069396 1.206646 -0.178784 7 1 0 1.276323 2.123308 0.340809 8 1 0 1.567788 -0.000997 1.475716 9 1 0 -1.568062 0.001168 1.475564 10 1 0 -1.095787 1.280924 -1.250140 11 1 0 -1.274576 2.124479 0.339679 12 1 0 1.097265 1.280609 -1.249431 13 1 0 1.274895 -2.124568 0.339231 14 1 0 1.095088 -1.280518 -1.250150 15 1 0 -1.096882 -1.281024 -1.249352 16 1 0 -1.276187 -2.123318 0.341015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352518 3.7596060 2.3807550 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 228.8433599236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802014 A.U. after 9 cycles Convg = 0.2436D-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 -0.000085002 0.000042883 -0.000005302 2 6 0.000051226 0.000175446 0.000036491 3 6 -0.000039723 -0.000075782 0.000007120 4 6 -0.000070219 0.000042852 -0.000012318 5 6 0.000156796 -0.000139365 0.000007518 6 6 -0.000050798 -0.000073083 -0.000061896 7 1 -0.000014949 0.000041796 0.000018271 8 1 0.000059421 -0.000078903 0.000007661 9 1 -0.000022602 0.000104417 0.000055259 10 1 -0.000027451 0.000046441 0.000020329 11 1 0.000027197 -0.000054397 -0.000008376 12 1 0.000012788 -0.000042428 -0.000011573 13 1 -0.000009770 0.000033574 -0.000002136 14 1 -0.000010411 0.000013489 -0.000008421 15 1 -0.000004108 0.000007560 -0.000024568 16 1 0.000027606 -0.000044500 -0.000018060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175446 RMS 0.000056834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093162 RMS 0.000028358 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.13416 0.00291 0.01225 0.01575 0.01732 Eigenvalues --- 0.02524 0.03020 0.03827 0.05001 0.05621 Eigenvalues --- 0.06177 0.06224 0.06277 0.06390 0.07266 Eigenvalues --- 0.07783 0.08009 0.08243 0.08264 0.08598 Eigenvalues --- 0.09609 0.10275 0.13212 0.14944 0.14972 Eigenvalues --- 0.15862 0.19196 0.24038 0.35060 0.35295 Eigenvalues --- 0.36916 0.37224 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37261 0.37349 Eigenvalues --- 0.38241 0.550001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.62168 -0.53692 0.19839 0.19566 -0.17964 R10 D34 A1 A10 D33 1 -0.17761 0.12296 0.10639 -0.10181 0.09481 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05449 0.19839 -0.00006 -0.13416 2 R2 -0.58875 -0.53692 -0.00001 0.00291 3 R3 0.00000 0.00082 0.00003 0.01225 4 R4 0.00000 0.00795 0.00002 0.01575 5 R5 -0.05452 -0.17964 -0.00001 0.01732 6 R6 0.00000 0.01296 -0.00002 0.02524 7 R7 0.58856 0.62168 -0.00004 0.03020 8 R8 0.00000 -0.00302 0.00000 0.03827 9 R9 0.00000 -0.00184 0.00000 0.05001 10 R10 -0.05453 -0.17761 -0.00004 0.05621 11 R11 0.00000 -0.00194 -0.00001 0.06177 12 R12 0.00000 -0.00427 0.00000 0.06224 13 R13 0.05448 0.19566 0.00001 0.06277 14 R14 0.00000 0.01190 -0.00001 0.06390 15 R15 0.00000 0.00848 -0.00002 0.07266 16 R16 0.00000 0.00205 0.00000 0.07783 17 A1 0.11097 0.10639 0.00001 0.08009 18 A2 -0.03887 -0.05605 -0.00001 0.08243 19 A3 -0.01484 0.00485 -0.00001 0.08264 20 A4 0.03526 -0.03381 0.00001 0.08598 21 A5 -0.00306 0.05491 0.00000 0.09609 22 A6 -0.02143 -0.01316 -0.00002 0.10275 23 A7 -0.00004 -0.00201 0.00018 0.13212 24 A8 0.00360 0.00201 0.00001 0.14944 25 A9 -0.00357 -0.00344 0.00001 0.14972 26 A10 -0.11087 -0.10181 -0.00001 0.15862 27 A11 0.03894 0.04690 0.00000 0.19196 28 A12 0.01484 0.02195 0.00012 0.24038 29 A13 -0.03528 0.02346 0.00001 0.35060 30 A14 0.00297 -0.06919 0.00002 0.35295 31 A15 0.02142 0.00599 -0.00003 0.36916 32 A16 -0.11087 -0.08765 0.00002 0.37224 33 A17 0.00297 -0.07735 0.00000 0.37228 34 A18 -0.03529 0.02152 0.00000 0.37230 35 A19 0.01487 0.02604 0.00000 0.37230 36 A20 0.03891 0.04118 -0.00001 0.37230 37 A21 0.02142 0.00531 0.00000 0.37231 38 A22 0.00004 -0.00808 0.00000 0.37232 39 A23 -0.00361 -0.00204 -0.00001 0.37261 40 A24 0.00355 0.00074 -0.00001 0.37349 41 A25 0.11098 0.09186 -0.00009 0.38241 42 A26 -0.00309 0.05325 -0.00004 0.55000 43 A27 0.03528 -0.03187 0.000001000.00000 44 A28 -0.01482 -0.00027 0.000001000.00000 45 A29 -0.03886 -0.04434 0.000001000.00000 46 A30 -0.02143 -0.01272 0.000001000.00000 47 D1 0.05590 0.04834 0.000001000.00000 48 D2 0.05668 0.05938 0.000001000.00000 49 D3 0.15931 0.05433 0.000001000.00000 50 D4 0.16009 0.06537 0.000001000.00000 51 D5 -0.00177 -0.08200 0.000001000.00000 52 D6 -0.00099 -0.07096 0.000001000.00000 53 D7 0.00004 -0.00034 0.000001000.00000 54 D8 -0.00215 -0.03080 0.000001000.00000 55 D9 0.01629 -0.02604 0.000001000.00000 56 D10 -0.01625 0.03326 0.000001000.00000 57 D11 -0.01844 0.00279 0.000001000.00000 58 D12 -0.00001 0.00756 0.000001000.00000 59 D13 0.00219 0.03831 0.000001000.00000 60 D14 0.00000 0.00785 0.000001000.00000 61 D15 0.01843 0.01262 0.000001000.00000 62 D16 0.05611 0.06066 0.000001000.00000 63 D17 0.15947 0.08069 0.000001000.00000 64 D18 -0.00160 -0.07506 0.000001000.00000 65 D19 0.05679 0.05073 0.000001000.00000 66 D20 0.16014 0.07076 0.000001000.00000 67 D21 -0.00092 -0.08499 0.000001000.00000 68 D22 -0.00003 -0.00986 0.000001000.00000 69 D23 -0.00215 -0.01973 0.000001000.00000 70 D24 0.01625 -0.02934 0.000001000.00000 71 D25 -0.01628 0.01109 0.000001000.00000 72 D26 -0.01841 0.00121 0.000001000.00000 73 D27 0.00000 -0.00840 0.000001000.00000 74 D28 0.00213 0.00428 0.000001000.00000 75 D29 0.00000 -0.00560 0.000001000.00000 76 D30 0.01841 -0.01521 0.000001000.00000 77 D31 -0.05613 -0.04084 0.000001000.00000 78 D32 -0.05679 -0.01269 0.000001000.00000 79 D33 0.00160 0.09481 0.000001000.00000 80 D34 0.00093 0.12296 0.000001000.00000 81 D35 -0.15947 -0.05603 0.000001000.00000 82 D36 -0.16014 -0.02788 0.000001000.00000 83 D37 -0.05588 -0.04593 0.000001000.00000 84 D38 0.00179 0.07211 0.000001000.00000 85 D39 -0.15930 -0.04971 0.000001000.00000 86 D40 -0.05667 -0.07464 0.000001000.00000 87 D41 0.00100 0.04340 0.000001000.00000 88 D42 -0.16009 -0.07841 0.000001000.00000 RFO step: Lambda0=2.659589157D-08 Lambda=-6.44189773D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068293 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 -0.00005 0.00000 -0.00005 -0.00005 2.61047 R2 4.04378 0.00009 0.00000 0.00066 0.00066 4.04444 R3 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R5 2.61066 0.00001 0.00000 -0.00002 -0.00002 2.61064 R6 2.03414 -0.00006 0.00000 -0.00008 -0.00008 2.03406 R7 4.04256 0.00003 0.00000 0.00106 0.00106 4.04363 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R9 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R10 2.61078 -0.00003 0.00000 -0.00020 -0.00020 2.61057 R11 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61047 -0.00004 0.00000 -0.00001 -0.00001 2.61046 R14 2.03413 -0.00005 0.00000 -0.00006 -0.00006 2.03407 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 A1 1.80436 -0.00001 0.00000 -0.00011 -0.00011 1.80425 A2 2.08826 -0.00002 0.00000 0.00019 0.00019 2.08844 A3 2.07437 0.00001 0.00000 -0.00014 -0.00014 2.07422 A4 1.76351 0.00004 0.00000 0.00020 0.00020 1.76371 A5 1.59540 -0.00003 0.00000 -0.00025 -0.00025 1.59515 A6 2.00169 0.00000 0.00000 0.00003 0.00003 2.00171 A7 2.12330 0.00007 0.00000 0.00016 0.00016 2.12346 A8 2.05030 -0.00004 0.00000 -0.00012 -0.00012 2.05018 A9 2.05034 -0.00004 0.00000 -0.00020 -0.00020 2.05013 A10 1.80454 -0.00001 0.00000 -0.00010 -0.00010 1.80444 A11 2.08828 -0.00001 0.00000 0.00004 0.00004 2.08832 A12 2.07427 -0.00001 0.00000 -0.00005 -0.00005 2.07422 A13 1.76372 0.00003 0.00000 0.00013 0.00013 1.76384 A14 1.59536 0.00000 0.00000 -0.00019 -0.00019 1.59517 A15 2.00157 0.00000 0.00000 0.00009 0.00009 2.00166 A16 1.80450 0.00001 0.00000 -0.00011 -0.00011 1.80439 A17 1.59533 -0.00001 0.00000 -0.00009 -0.00009 1.59524 A18 1.76376 0.00004 0.00000 0.00007 0.00007 1.76383 A19 2.07446 -0.00001 0.00000 0.00004 0.00004 2.07449 A20 2.08813 -0.00002 0.00000 -0.00008 -0.00008 2.08805 A21 2.00155 0.00001 0.00000 0.00012 0.00012 2.00167 A22 2.12349 0.00007 0.00000 0.00043 0.00043 2.12392 A23 2.05031 -0.00005 0.00000 -0.00039 -0.00039 2.04992 A24 2.05022 -0.00003 0.00000 -0.00024 -0.00024 2.04998 A25 1.80424 0.00000 0.00000 0.00005 0.00005 1.80429 A26 1.59570 -0.00004 0.00000 -0.00065 -0.00065 1.59505 A27 1.76319 0.00005 0.00000 0.00063 0.00063 1.76382 A28 2.07449 0.00001 0.00000 0.00017 0.00017 2.07466 A29 2.08821 -0.00001 0.00000 -0.00018 -0.00018 2.08802 A30 2.00169 0.00000 0.00000 0.00000 0.00000 2.00169 D1 1.13003 -0.00004 0.00000 0.00067 0.00067 1.13070 D2 -1.63929 0.00000 0.00000 0.00120 0.00120 -1.63809 D3 3.07117 0.00000 0.00000 0.00093 0.00093 3.07210 D4 0.30185 0.00004 0.00000 0.00147 0.00147 0.30332 D5 -0.60140 0.00000 0.00000 0.00108 0.00108 -0.60032 D6 2.91246 0.00004 0.00000 0.00162 0.00162 2.91408 D7 0.00063 -0.00001 0.00000 -0.00119 -0.00119 -0.00055 D8 -2.09630 0.00000 0.00000 -0.00119 -0.00119 -2.09749 D9 2.17102 0.00000 0.00000 -0.00111 -0.00111 2.16991 D10 -2.16998 0.00000 0.00000 -0.00144 -0.00144 -2.17142 D11 2.01627 0.00000 0.00000 -0.00143 -0.00143 2.01483 D12 0.00040 0.00000 0.00000 -0.00136 -0.00136 -0.00096 D13 2.09737 0.00000 0.00000 -0.00143 -0.00143 2.09594 D14 0.00044 0.00000 0.00000 -0.00143 -0.00143 -0.00099 D15 -2.01543 0.00000 0.00000 -0.00135 -0.00135 -2.01678 D16 -1.13085 0.00003 0.00000 0.00028 0.00028 -1.13057 D17 -3.07239 0.00000 0.00000 0.00018 0.00018 -3.07222 D18 0.60061 0.00003 0.00000 -0.00002 -0.00002 0.60059 D19 1.63846 0.00000 0.00000 -0.00024 -0.00024 1.63822 D20 -0.30308 -0.00003 0.00000 -0.00035 -0.00035 -0.30343 D21 -2.91326 -0.00001 0.00000 -0.00054 -0.00054 -2.91380 D22 0.00087 -0.00001 0.00000 -0.00075 -0.00075 0.00011 D23 2.09770 -0.00001 0.00000 -0.00076 -0.00076 2.09694 D24 -2.16977 0.00000 0.00000 -0.00065 -0.00065 -2.17043 D25 2.17167 0.00000 0.00000 -0.00070 -0.00070 2.17097 D26 -2.01468 -0.00001 0.00000 -0.00070 -0.00070 -2.01538 D27 0.00103 0.00000 0.00000 -0.00059 -0.00060 0.00043 D28 -2.09579 0.00000 0.00000 -0.00063 -0.00063 -2.09642 D29 0.00104 0.00000 0.00000 -0.00064 -0.00064 0.00041 D30 2.01675 0.00001 0.00000 -0.00053 -0.00053 2.01622 D31 1.13001 -0.00003 0.00000 0.00020 0.00020 1.13021 D32 -1.63956 0.00001 0.00000 0.00084 0.00084 -1.63872 D33 -0.60145 -0.00003 0.00000 0.00036 0.00036 -0.60109 D34 2.91217 0.00002 0.00000 0.00100 0.00100 2.91317 D35 3.07151 0.00001 0.00000 0.00017 0.00017 3.07168 D36 0.30194 0.00005 0.00000 0.00081 0.00081 0.30275 D37 -1.13062 0.00004 0.00000 0.00067 0.00067 -1.12994 D38 0.60115 -0.00001 0.00000 -0.00001 -0.00001 0.60113 D39 -3.07126 -0.00001 0.00000 -0.00005 -0.00005 -3.07131 D40 1.63897 0.00000 0.00000 0.00001 0.00001 1.63898 D41 -2.91245 -0.00005 0.00000 -0.00068 -0.00068 -2.91313 D42 -0.30167 -0.00006 0.00000 -0.00072 -0.00072 -0.30239 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002150 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-3.088174D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936893 1.203309 -1.947816 2 6 0 -0.251033 0.923235 -1.300777 3 6 0 -0.280913 0.222073 -0.110821 4 6 0 0.453208 -1.712224 -0.656983 5 6 0 0.702671 -1.589222 -2.010149 6 6 0 1.670978 -0.731316 -2.494543 7 1 0 0.918957 1.694165 -2.902829 8 1 0 -1.152896 0.943151 -1.888007 9 1 0 -0.077279 -1.890694 -2.687932 10 1 0 2.566517 -0.582650 -1.920169 11 1 0 1.793377 -0.613112 -3.554911 12 1 0 1.814049 1.398749 -1.359248 13 1 0 -1.225473 -0.033448 0.331723 14 1 0 0.521279 0.357405 0.590728 15 1 0 1.273142 -1.624471 0.031493 16 1 0 -0.350191 -2.340187 -0.320017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.412555 1.381491 0.000000 4 C 3.224985 2.802868 2.139796 0.000000 5 C 2.803029 2.779424 2.802797 1.381455 0.000000 6 C 2.140226 2.802989 3.225052 2.412835 1.381398 7 H 1.073924 2.128328 3.376692 4.106608 3.409441 8 H 2.106769 1.076379 2.106822 3.338563 3.141808 9 H 3.339037 3.142068 3.338675 2.106661 1.076382 10 H 2.417869 3.254217 3.468310 2.708809 2.120189 11 H 2.572101 3.408973 4.106332 3.376697 2.128079 12 H 1.074249 2.119929 2.707767 3.467450 3.253736 13 H 3.376639 2.128340 1.073933 2.571731 3.409184 14 H 2.707857 2.120005 1.074243 2.417598 3.253739 15 H 3.468006 3.254053 2.417656 1.074240 2.120137 16 H 4.106419 3.409054 2.571719 1.073934 2.128148 6 7 8 9 10 6 C 0.000000 7 H 2.572001 0.000000 8 H 3.338561 2.426202 0.000000 9 H 2.106647 3.726913 3.134886 0.000000 10 H 1.074242 2.977241 4.020340 3.047965 0.000000 11 H 1.073933 2.552126 3.725727 2.425535 1.808605 12 H 2.417962 1.808619 3.047937 4.020318 2.192438 13 H 4.106609 4.248006 2.426153 3.726397 4.444303 14 H 3.467855 3.761651 3.047965 4.020178 3.372137 15 H 2.708664 4.443989 4.020302 3.047915 2.562654 16 H 3.376708 4.955568 3.726022 2.425603 3.762527 11 12 13 14 15 11 H 0.000000 12 H 2.978078 0.000000 13 H 4.955340 3.761551 0.000000 14 H 4.443699 2.560871 1.808589 0.000000 15 H 3.762418 3.371439 2.977343 2.192230 0.000000 16 H 4.247612 4.443374 2.551848 2.977569 1.808595 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 1.070127 1.206264 -0.178500 2 6 0 1.389677 0.000064 0.414153 3 6 0 1.069941 -1.206291 -0.178292 4 6 0 -1.069855 -1.206412 -0.178457 5 6 0 -1.389748 -0.000043 0.413794 6 6 0 -1.070099 1.206423 -0.178257 7 1 0 1.276147 2.124057 0.339692 8 1 0 1.567124 0.000137 1.475805 9 1 0 -1.567762 -0.000169 1.475353 10 1 0 -1.096270 1.281500 -1.249552 11 1 0 -1.275979 2.123740 0.340853 12 1 0 1.096167 1.280275 -1.249881 13 1 0 1.275986 -2.123949 0.340149 14 1 0 1.096211 -1.280596 -1.249640 15 1 0 -1.096019 -1.281154 -1.249775 16 1 0 -1.275862 -2.123872 0.340352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350567 3.7587840 2.3802825 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 228.8337340153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802385 A.U. after 10 cycles Convg = 0.2729D-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 -0.000037007 0.000011077 0.000010829 2 6 0.000024253 0.000078213 0.000023609 3 6 0.000002687 -0.000069118 -0.000018778 4 6 -0.000047273 0.000050001 0.000037009 5 6 0.000067755 -0.000069178 -0.000045757 6 6 -0.000019050 -0.000033674 -0.000025116 7 1 -0.000020084 0.000010147 0.000003605 8 1 0.000019459 -0.000022657 -0.000000675 9 1 -0.000015562 0.000052656 0.000012495 10 1 -0.000014155 0.000009678 0.000016586 11 1 0.000018854 -0.000018999 -0.000001089 12 1 0.000007503 -0.000005501 -0.000013558 13 1 -0.000007223 0.000021939 -0.000006847 14 1 -0.000005201 0.000007679 0.000010841 15 1 0.000006594 0.000003733 -0.000001010 16 1 0.000018449 -0.000025995 -0.000002144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078213 RMS 0.000029480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044810 RMS 0.000012437 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.12717 0.00351 0.01399 0.01606 0.01731 Eigenvalues --- 0.02463 0.03031 0.03825 0.04995 0.05574 Eigenvalues --- 0.06157 0.06209 0.06253 0.06375 0.07271 Eigenvalues --- 0.07781 0.07999 0.08249 0.08288 0.08602 Eigenvalues --- 0.09606 0.10292 0.12723 0.14942 0.14972 Eigenvalues --- 0.15861 0.19198 0.23991 0.35059 0.35308 Eigenvalues --- 0.36919 0.37225 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37261 0.37363 Eigenvalues --- 0.38238 0.553181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.61329 -0.54466 0.19678 0.19373 -0.17828 R10 D34 A1 A10 D5 1 -0.17481 0.11636 0.10902 -0.10032 -0.09440 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05448 0.19678 -0.00005 -0.12717 2 R2 -0.58872 -0.54466 -0.00001 0.00351 3 R3 0.00000 0.00089 0.00001 0.01399 4 R4 0.00000 0.00811 0.00000 0.01606 5 R5 -0.05451 -0.17828 -0.00001 0.01731 6 R6 0.00000 0.01285 -0.00003 0.02463 7 R7 0.58861 0.61329 0.00000 0.03031 8 R8 0.00000 -0.00320 0.00000 0.03825 9 R9 0.00000 -0.00190 0.00000 0.04995 10 R10 -0.05452 -0.17481 -0.00002 0.05574 11 R11 0.00000 -0.00196 0.00000 0.06157 12 R12 0.00000 -0.00450 0.00000 0.06209 13 R13 0.05451 0.19373 0.00001 0.06253 14 R14 0.00000 0.01167 0.00000 0.06375 15 R15 0.00000 0.00884 0.00000 0.07271 16 R16 0.00000 0.00193 0.00000 0.07781 17 A1 0.11095 0.10902 0.00000 0.07999 18 A2 -0.03889 -0.05966 0.00000 0.08249 19 A3 -0.01481 0.00729 0.00001 0.08288 20 A4 0.03526 -0.03375 0.00000 0.08602 21 A5 -0.00303 0.05530 -0.00001 0.09606 22 A6 -0.02142 -0.01341 -0.00001 0.10292 23 A7 0.00001 -0.00209 0.00008 0.12723 24 A8 0.00358 0.00179 0.00000 0.14942 25 A9 -0.00360 -0.00193 0.00000 0.14972 26 A10 -0.11089 -0.10032 0.00000 0.15861 27 A11 0.03891 0.04665 0.00000 0.19198 28 A12 0.01484 0.02226 0.00003 0.23991 29 A13 -0.03527 0.02371 -0.00003 0.35059 30 A14 0.00298 -0.07030 -0.00002 0.35308 31 A15 0.02142 0.00552 0.00000 0.36919 32 A16 -0.11091 -0.08591 0.00000 0.37225 33 A17 0.00303 -0.07987 0.00000 0.37227 34 A18 -0.03531 0.02321 0.00000 0.37230 35 A19 0.01483 0.02562 0.00000 0.37230 36 A20 0.03893 0.04182 0.00000 0.37230 37 A21 0.02142 0.00445 0.00000 0.37231 38 A22 -0.00001 -0.01140 0.00000 0.37232 39 A23 -0.00360 0.00134 0.00000 0.37261 40 A24 0.00360 0.00182 0.00001 0.37363 41 A25 0.11096 0.09295 -0.00002 0.38238 42 A26 -0.00309 0.05727 0.00000 0.55318 43 A27 0.03530 -0.03565 0.000001000.00000 44 A28 -0.01480 -0.00209 0.000001000.00000 45 A29 -0.03890 -0.04343 0.000001000.00000 46 A30 -0.02141 -0.01248 0.000001000.00000 47 D1 0.05593 0.03874 0.000001000.00000 48 D2 0.05669 0.04586 0.000001000.00000 49 D3 0.15935 0.04496 0.000001000.00000 50 D4 0.16011 0.05209 0.000001000.00000 51 D5 -0.00174 -0.09440 0.000001000.00000 52 D6 -0.00098 -0.08727 0.000001000.00000 53 D7 0.00000 0.01183 0.000001000.00000 54 D8 -0.00213 -0.01800 0.000001000.00000 55 D9 0.01630 -0.01398 0.000001000.00000 56 D10 -0.01629 0.04831 0.000001000.00000 57 D11 -0.01843 0.01848 0.000001000.00000 58 D12 0.00001 0.02250 0.000001000.00000 59 D13 0.00214 0.05351 0.000001000.00000 60 D14 0.00000 0.02368 0.000001000.00000 61 D15 0.01844 0.02771 0.000001000.00000 62 D16 0.05606 0.06121 0.000001000.00000 63 D17 0.15944 0.08000 0.000001000.00000 64 D18 -0.00164 -0.07481 0.000001000.00000 65 D19 0.05676 0.05484 0.000001000.00000 66 D20 0.16013 0.07363 0.000001000.00000 67 D21 -0.00094 -0.08118 0.000001000.00000 68 D22 0.00002 -0.00257 0.000001000.00000 69 D23 -0.00212 -0.01329 0.000001000.00000 70 D24 0.01630 -0.02416 0.000001000.00000 71 D25 -0.01627 0.01880 0.000001000.00000 72 D26 -0.01841 0.00807 0.000001000.00000 73 D27 0.00000 -0.00280 0.000001000.00000 74 D28 0.00214 0.01127 0.000001000.00000 75 D29 0.00000 0.00054 0.000001000.00000 76 D30 0.01842 -0.01033 0.000001000.00000 77 D31 -0.05603 -0.04575 0.000001000.00000 78 D32 -0.05674 -0.02139 0.000001000.00000 79 D33 0.00166 0.09200 0.000001000.00000 80 D34 0.00096 0.11636 0.000001000.00000 81 D35 -0.15941 -0.05730 0.000001000.00000 82 D36 -0.16012 -0.03294 0.000001000.00000 83 D37 -0.05592 -0.05024 0.000001000.00000 84 D38 0.00176 0.07263 0.000001000.00000 85 D39 -0.15933 -0.05049 0.000001000.00000 86 D40 -0.05668 -0.07470 0.000001000.00000 87 D41 0.00100 0.04818 0.000001000.00000 88 D42 -0.16009 -0.07494 0.000001000.00000 RFO step: Lambda0=2.178505144D-08 Lambda=-1.17468217D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024068 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 -0.00003 0.00000 0.00003 0.00003 2.61050 R2 4.04444 0.00004 0.00000 -0.00020 -0.00020 4.04424 R3 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R5 2.61064 0.00001 0.00000 -0.00006 -0.00006 2.61058 R6 2.03406 -0.00002 0.00000 -0.00001 -0.00001 2.03405 R7 4.04363 -0.00001 0.00000 0.00024 0.00024 4.04387 R8 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03004 R10 2.61057 0.00003 0.00000 0.00002 0.00002 2.61059 R11 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61046 -0.00002 0.00000 0.00005 0.00005 2.61052 R14 2.03407 -0.00001 0.00000 0.00000 0.00000 2.03407 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 A1 1.80425 0.00000 0.00000 0.00007 0.00007 1.80432 A2 2.08844 -0.00001 0.00000 -0.00009 -0.00009 2.08836 A3 2.07422 0.00001 0.00000 0.00000 0.00000 2.07422 A4 1.76371 0.00002 0.00000 0.00010 0.00010 1.76381 A5 1.59515 -0.00001 0.00000 0.00005 0.00005 1.59519 A6 2.00171 0.00000 0.00000 -0.00002 -0.00002 2.00169 A7 2.12346 0.00002 0.00000 0.00009 0.00009 2.12355 A8 2.05018 -0.00002 0.00000 -0.00012 -0.00012 2.05006 A9 2.05013 -0.00001 0.00000 -0.00009 -0.00009 2.05004 A10 1.80444 0.00001 0.00000 0.00001 0.00001 1.80445 A11 2.08832 -0.00001 0.00000 -0.00012 -0.00012 2.08820 A12 2.07422 0.00000 0.00000 0.00008 0.00008 2.07430 A13 1.76384 0.00002 0.00000 0.00012 0.00012 1.76396 A14 1.59517 0.00000 0.00000 -0.00004 -0.00004 1.59513 A15 2.00166 0.00000 0.00000 0.00001 0.00001 2.00166 A16 1.80439 0.00000 0.00000 -0.00003 -0.00003 1.80437 A17 1.59524 0.00000 0.00000 -0.00003 -0.00003 1.59520 A18 1.76383 0.00002 0.00000 0.00008 0.00008 1.76391 A19 2.07449 0.00000 0.00000 -0.00001 -0.00001 2.07448 A20 2.08805 -0.00001 0.00000 0.00001 0.00001 2.08806 A21 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00166 A22 2.12392 0.00002 0.00000 -0.00001 -0.00001 2.12391 A23 2.04992 -0.00001 0.00000 -0.00004 -0.00004 2.04989 A24 2.04998 -0.00002 0.00000 -0.00011 -0.00011 2.04988 A25 1.80429 0.00000 0.00000 0.00007 0.00007 1.80436 A26 1.59505 -0.00001 0.00000 -0.00006 -0.00006 1.59500 A27 1.76382 0.00002 0.00000 0.00024 0.00024 1.76406 A28 2.07466 0.00000 0.00000 -0.00008 -0.00008 2.07459 A29 2.08802 -0.00001 0.00000 -0.00003 -0.00003 2.08799 A30 2.00169 0.00000 0.00000 -0.00003 -0.00003 2.00166 D1 1.13070 -0.00002 0.00000 0.00003 0.00003 1.13073 D2 -1.63809 0.00000 0.00000 0.00041 0.00041 -1.63767 D3 3.07210 0.00000 0.00000 0.00017 0.00017 3.07227 D4 0.30332 0.00001 0.00000 0.00055 0.00055 0.30387 D5 -0.60032 0.00000 0.00000 -0.00007 -0.00007 -0.60039 D6 2.91408 0.00001 0.00000 0.00032 0.00032 2.91440 D7 -0.00055 0.00000 0.00000 -0.00025 -0.00025 -0.00081 D8 -2.09749 0.00001 0.00000 -0.00017 -0.00017 -2.09766 D9 2.16991 0.00000 0.00000 -0.00016 -0.00016 2.16975 D10 -2.17142 0.00001 0.00000 -0.00023 -0.00023 -2.17165 D11 2.01483 0.00001 0.00000 -0.00015 -0.00015 2.01468 D12 -0.00096 0.00001 0.00000 -0.00013 -0.00013 -0.00109 D13 2.09594 0.00001 0.00000 -0.00023 -0.00023 2.09571 D14 -0.00099 0.00001 0.00000 -0.00015 -0.00015 -0.00114 D15 -2.01678 0.00001 0.00000 -0.00014 -0.00014 -2.01692 D16 -1.13057 0.00002 0.00000 0.00033 0.00033 -1.13024 D17 -3.07222 0.00000 0.00000 0.00024 0.00024 -3.07198 D18 0.60059 0.00002 0.00000 0.00032 0.00032 0.60091 D19 1.63822 0.00000 0.00000 -0.00005 -0.00005 1.63816 D20 -0.30343 -0.00002 0.00000 -0.00015 -0.00015 -0.30357 D21 -2.91380 0.00000 0.00000 -0.00007 -0.00007 -2.91388 D22 0.00011 0.00000 0.00000 -0.00040 -0.00040 -0.00029 D23 2.09694 0.00000 0.00000 -0.00043 -0.00043 2.09652 D24 -2.17043 0.00000 0.00000 -0.00044 -0.00044 -2.17086 D25 2.17097 -0.00001 0.00000 -0.00048 -0.00048 2.17049 D26 -2.01538 -0.00001 0.00000 -0.00051 -0.00051 -2.01589 D27 0.00043 -0.00001 0.00000 -0.00052 -0.00052 -0.00009 D28 -2.09642 0.00000 0.00000 -0.00047 -0.00047 -2.09690 D29 0.00041 0.00000 0.00000 -0.00050 -0.00050 -0.00009 D30 2.01622 0.00000 0.00000 -0.00051 -0.00051 2.01571 D31 1.13021 -0.00001 0.00000 0.00012 0.00012 1.13033 D32 -1.63872 0.00001 0.00000 0.00060 0.00060 -1.63812 D33 -0.60109 -0.00001 0.00000 0.00018 0.00018 -0.60091 D34 2.91317 0.00001 0.00000 0.00066 0.00066 2.91383 D35 3.07168 0.00001 0.00000 0.00020 0.00020 3.07188 D36 0.30275 0.00003 0.00000 0.00069 0.00069 0.30343 D37 -1.12994 0.00002 0.00000 0.00017 0.00017 -1.12977 D38 0.60113 0.00000 0.00000 0.00012 0.00012 0.60125 D39 -3.07131 0.00000 0.00000 -0.00017 -0.00017 -3.07148 D40 1.63898 0.00000 0.00000 -0.00031 -0.00031 1.63867 D41 -2.91313 -0.00002 0.00000 -0.00036 -0.00036 -2.91349 D42 -0.30239 -0.00002 0.00000 -0.00064 -0.00064 -0.30303 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-4.784247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3552 1.54 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1402 3.466 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.54 1.3552 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.54 3.466 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.54 1.3552 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3552 1.54 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.07 1.07 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3759 59.1189 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.659 120.0 111.7843 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8441 120.0 111.7843 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0532 100.0002 111.7843 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3952 109.853 111.7843 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6897 120.0 109.4712 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6652 120.0 120.0 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4665 120.0 120.0 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.464 120.0 120.0 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3869 100.0 59.1189 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6518 111.7843 120.0 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8443 111.7843 120.0 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0607 111.7843 99.9999 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3966 111.7843 109.8532 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6866 109.4712 120.0 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3842 100.0 59.1189 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4003 111.7843 109.853 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0599 111.7843 100.0002 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8598 111.7843 120.0 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6365 111.7843 120.0 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6873 109.4712 120.0 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6919 120.0 120.0 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.452 120.0 120.0 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4553 120.0 120.0 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3783 59.1189 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3898 109.8532 111.7843 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0593 99.9999 111.7843 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8693 120.0 111.7843 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6349 120.0 111.7843 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6882 120.0 109.4712 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7841 96.4102 120.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8555 -83.5898 -60.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0185 -179.9998 -121.5567 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3789 0.0002 58.4433 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.396 0.0002 1.5567 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9644 -179.9998 -178.4433 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0318 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1772 -113.7953 -118.4433 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3266 119.0865 118.4433 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4131 -119.0863 -118.4433 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4414 127.1184 123.1134 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0548 0.0001 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0886 113.7954 118.4433 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0568 0.0001 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.553 -127.1181 -123.1134 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7771 -120.0 -96.4102 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0251 121.5567 -179.9999 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4112 -1.5567 0.0001 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.863 60.0 83.5898 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.385 -58.4433 0.0001 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9487 178.4433 -179.9999 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0065 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.146 118.4433 113.7954 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3563 -118.4433 -119.0863 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3875 118.4433 119.0865 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4729 -123.1134 -127.1181 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0248 0.0 0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1163 -118.4433 -113.7953 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0233 0.0 0.0001 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.521 123.1134 127.1184 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7564 120.0 96.4102 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8917 -60.0 -83.5898 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4397 1.5567 0.0002 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9122 -178.4433 -179.9998 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9943 -121.5567 -179.9998 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3462 58.4433 0.0002 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7409 -96.4102 -120.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4424 0.0001 -1.5567 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9731 -179.9999 121.5567 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9065 83.5898 60.0 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9102 -179.9999 178.4433 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3257 0.0001 -58.4433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936893 1.203309 -1.947816 2 6 0 -0.251033 0.923235 -1.300777 3 6 0 -0.280913 0.222073 -0.110821 4 6 0 0.453208 -1.712224 -0.656983 5 6 0 0.702671 -1.589222 -2.010149 6 6 0 1.670978 -0.731316 -2.494543 7 1 0 0.918957 1.694165 -2.902829 8 1 0 -1.152896 0.943151 -1.888007 9 1 0 -0.077279 -1.890694 -2.687932 10 1 0 2.566517 -0.582650 -1.920169 11 1 0 1.793377 -0.613112 -3.554911 12 1 0 1.814049 1.398749 -1.359248 13 1 0 -1.225473 -0.033448 0.331723 14 1 0 0.521279 0.357405 0.590728 15 1 0 1.273142 -1.624471 0.031493 16 1 0 -0.350191 -2.340187 -0.320017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.412555 1.381491 0.000000 4 C 3.224985 2.802868 2.139796 0.000000 5 C 2.803029 2.779424 2.802797 1.381455 0.000000 6 C 2.140226 2.802989 3.225052 2.412835 1.381398 7 H 1.073924 2.128328 3.376692 4.106608 3.409441 8 H 2.106769 1.076379 2.106822 3.338563 3.141808 9 H 3.339037 3.142068 3.338675 2.106661 1.076382 10 H 2.417869 3.254217 3.468310 2.708809 2.120189 11 H 2.572101 3.408973 4.106332 3.376697 2.128079 12 H 1.074249 2.119929 2.707767 3.467450 3.253736 13 H 3.376639 2.128340 1.073933 2.571731 3.409184 14 H 2.707857 2.120005 1.074243 2.417598 3.253739 15 H 3.468006 3.254053 2.417656 1.074240 2.120137 16 H 4.106419 3.409054 2.571719 1.073934 2.128148 6 7 8 9 10 6 C 0.000000 7 H 2.572001 0.000000 8 H 3.338561 2.426202 0.000000 9 H 2.106647 3.726913 3.134886 0.000000 10 H 1.074242 2.977241 4.020340 3.047965 0.000000 11 H 1.073933 2.552126 3.725727 2.425535 1.808605 12 H 2.417962 1.808619 3.047937 4.020318 2.192438 13 H 4.106609 4.248006 2.426153 3.726397 4.444303 14 H 3.467855 3.761651 3.047965 4.020178 3.372137 15 H 2.708664 4.443989 4.020302 3.047915 2.562654 16 H 3.376708 4.955568 3.726022 2.425603 3.762527 11 12 13 14 15 11 H 0.000000 12 H 2.978078 0.000000 13 H 4.955340 3.761551 0.000000 14 H 4.443699 2.560871 1.808589 0.000000 15 H 3.762418 3.371439 2.977343 2.192230 0.000000 16 H 4.247612 4.443374 2.551848 2.977569 1.808595 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 1.070127 1.206264 -0.178500 2 6 0 1.389677 0.000064 0.414153 3 6 0 1.069941 -1.206291 -0.178292 4 6 0 -1.069855 -1.206412 -0.178457 5 6 0 -1.389748 -0.000043 0.413794 6 6 0 -1.070099 1.206423 -0.178257 7 1 0 1.276147 2.124057 0.339692 8 1 0 1.567124 0.000137 1.475805 9 1 0 -1.567762 -0.000169 1.475353 10 1 0 -1.096270 1.281500 -1.249552 11 1 0 -1.275979 2.123740 0.340853 12 1 0 1.096167 1.280275 -1.249881 13 1 0 1.275986 -2.123949 0.340149 14 1 0 1.096211 -1.280596 -1.249640 15 1 0 -1.096019 -1.281154 -1.249775 16 1 0 -1.275862 -2.123872 0.340352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350567 3.7587840 2.3802825 ********************************************************************** 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 -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66474 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52293 -0.50443 -0.48516 Alpha occ. eigenvalues -- -0.47664 -0.31345 -0.29212 Alpha virt. eigenvalues -- 0.14565 0.17067 0.26437 0.28742 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35699 0.37641 0.38689 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43028 0.48109 0.53553 Alpha virt. eigenvalues -- 0.59317 0.63304 0.84106 0.87175 0.96818 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00488 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09470 1.12980 1.16186 1.18652 Alpha virt. eigenvalues -- 1.25689 1.25793 1.31746 1.32586 1.32653 Alpha virt. eigenvalues -- 1.36837 1.37297 1.37364 1.40835 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46690 1.47400 1.61230 1.78586 Alpha virt. eigenvalues -- 1.84875 1.86658 1.97386 2.11089 2.63457 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342092 0.439337 -0.105878 -0.020017 -0.032985 0.081039 2 C 0.439337 5.282048 0.439139 -0.033005 -0.086058 -0.032982 3 C -0.105878 0.439139 5.342187 0.081290 -0.033016 -0.020019 4 C -0.020017 -0.033005 0.081290 5.342172 0.439116 -0.105790 5 C -0.032985 -0.086058 -0.033016 0.439116 5.282035 0.439341 6 C 0.081039 -0.032982 -0.020019 -0.105790 0.439341 5.342080 7 H 0.392458 -0.044203 0.003246 0.000120 0.000417 -0.009490 8 H -0.043428 0.407740 -0.043429 0.000474 -0.000295 0.000473 9 H 0.000473 -0.000295 0.000473 -0.043460 0.407770 -0.043452 10 H -0.016270 -0.000077 0.000331 0.000914 -0.054285 0.395203 11 H -0.009485 0.000418 0.000121 0.003247 -0.044245 0.392459 12 H 0.395215 -0.054337 0.000909 0.000333 -0.000077 -0.016269 13 H 0.003247 -0.044203 0.392452 -0.009508 0.000417 0.000121 14 H 0.000911 -0.054321 0.395201 -0.016293 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016293 0.395195 -0.054294 0.000916 16 H 0.000121 0.000418 -0.009508 0.392452 -0.044232 0.003246 7 8 9 10 11 12 1 C 0.392458 -0.043428 0.000473 -0.016270 -0.009485 0.395215 2 C -0.044203 0.407740 -0.000295 -0.000077 0.000418 -0.054337 3 C 0.003246 -0.043429 0.000473 0.000331 0.000121 0.000909 4 C 0.000120 0.000474 -0.043460 0.000914 0.003247 0.000333 5 C 0.000417 -0.000295 0.407770 -0.054285 -0.044245 -0.000077 6 C -0.009490 0.000473 -0.043452 0.395203 0.392459 -0.016269 7 H 0.468290 -0.002364 -0.000007 0.000225 -0.000081 -0.023481 8 H -0.002364 0.469652 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469695 0.002372 -0.002370 -0.000006 10 H 0.000225 -0.000006 0.002372 0.477373 -0.023484 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023484 0.468359 0.000227 12 H -0.023481 0.002373 -0.000006 -0.001574 0.000227 0.477428 13 H -0.000059 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002373 0.001741 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000911 0.000332 0.000121 2 C -0.044203 -0.054321 -0.000075 0.000418 3 C 0.392452 0.395201 -0.016293 -0.009508 4 C -0.009508 -0.016293 0.395195 0.392452 5 C 0.000417 -0.000075 -0.054294 -0.044232 6 C 0.000121 0.000333 0.000916 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001741 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468316 -0.023480 0.000226 -0.000081 14 H -0.023480 0.477426 -0.001577 0.000227 15 H 0.000226 -0.001577 0.477399 -0.023479 16 H -0.000081 0.000227 -0.023479 0.468354 Mulliken atomic charges: 1 1 C -0.427162 2 C -0.219544 3 C -0.427206 4 C -0.427240 5 C -0.219535 6 C -0.427209 7 H 0.214962 8 H 0.208782 9 H 0.208776 10 H 0.217639 11 H 0.214935 12 H 0.217614 13 H 0.214958 14 H 0.217636 15 H 0.217644 16 H 0.214950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005414 2 C -0.010762 3 C 0.005388 4 C 0.005354 5 C -0.010759 6 C 0.005365 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8227 YY= -35.7150 ZZ= -36.1424 XY= 0.0003 XZ= -0.0011 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1784 ZZ= 2.7509 XY= 0.0003 XZ= -0.0011 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= 0.0019 ZZZ= -1.4132 XYY= 0.0026 XXY= -0.0009 XXZ= 2.2509 XZZ= -0.0010 YZZ= 0.0003 YYZ= 1.4211 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1632 YYYY= -307.7535 ZZZZ= -89.1425 XXXY= 0.0016 XXXZ= -0.0082 YYYX= 0.0036 YYYZ= -0.0007 ZZZX= 0.0001 ZZZY= -0.0008 XXYY= -116.4802 XXZZ= -75.9887 YYZZ= -68.2299 XXYZ= -0.0007 YYXZ= 0.0004 ZZXY= -0.0016 N-N= 2.288337340153D+02 E-N=-9.960132778304D+02 KE= 2.312136379236D+02 1|1|UNPC-CHWS-272|FTS|RHF|3-21G|C6H10|LKB110|04-Feb-2013|0||# opt=qst2 freq hf/3-21g geom=connectivity||Opt_boat_final_ts_2||0,1|C,0.9368925 732,1.2033086863,-1.9478155426|C,-0.2510333925,0.923235268,-1.30077697 08|C,-0.2809126301,0.2220727147,-0.1108212184|C,0.4532080885,-1.712223 5427,-0.656983388|C,0.7026711606,-1.5892217154,-2.0101485392|C,1.67097 84524,-0.7313158567,-2.4945433834|H,0.9189565849,1.6941650089,-2.90282 90402|H,-1.1528959382,0.9431511886,-1.8880074829|H,-0.0772785636,-1.89 06940355,-2.6879322022|H,2.5665167965,-0.5826502265,-1.9201694942|H,1. 7933765767,-0.6131119619,-3.5549110936|H,1.8140490303,1.3987487115,-1. 3592480174|H,-1.2254734852,-0.0334481384,0.3317229221|H,0.5212788764,0 .3574045646,0.5907280283|H,1.2731417715,-1.6244711716,0.031493436|H,-0 .3501906415,-2.3401872941,-0.3200170134||Version=EM64W-G09RevC.01|Stat e=1-A|HF=-231.6028024|RMSD=2.729e-009|RMSF=2.948e-005|Dipole=0.0492807 ,0.0083196,0.0371315|Quadrupole=1.3664856,-3.1751832,1.8086976,2.06717 14,0.4431187,-1.587532|PG=C01 [X(C6H10)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 19:53:58 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Anti2\Opt_boat_QST2_321G_2.chk ------------------- Opt_boat_final_ts_2 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9368925732,1.2033086863,-1.9478155426 C,0,-0.2510333925,0.923235268,-1.3007769708 C,0,-0.2809126301,0.2220727147,-0.1108212184 C,0,0.4532080885,-1.7122235427,-0.656983388 C,0,0.7026711606,-1.5892217154,-2.0101485392 C,0,1.6709784524,-0.7313158567,-2.4945433834 H,0,0.9189565849,1.6941650089,-2.9028290402 H,0,-1.1528959382,0.9431511886,-1.8880074829 H,0,-0.0772785636,-1.8906940355,-2.6879322022 H,0,2.5665167965,-0.5826502265,-1.9201694942 H,0,1.7933765767,-0.6131119619,-3.5549110936 H,0,1.8140490303,1.3987487115,-1.3592480174 H,0,-1.2254734852,-0.0334481384,0.3317229221 H,0,0.5212788764,0.3574045646,0.5907280283 H,0,1.2731417715,-1.6244711716,0.031493436 H,0,-0.3501906415,-2.3401872941,-0.3200170134 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3759 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.659 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8441 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0532 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3952 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6897 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6652 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4665 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.464 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3869 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6518 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8443 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0607 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3966 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6866 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3842 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4003 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0599 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8598 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6365 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6873 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6919 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.452 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4553 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3783 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3898 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0593 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8693 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6349 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6882 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7841 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8555 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0185 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3789 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.396 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9644 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0318 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1772 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3266 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4131 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4414 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0548 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0886 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0568 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.553 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7771 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0251 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4112 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.863 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.385 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9487 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0065 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.146 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3563 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3875 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4729 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0248 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1163 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0233 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.521 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7564 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8917 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4397 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9122 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9943 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3462 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7409 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4424 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9731 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9065 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9102 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3257 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 0.936893 1.203309 -1.947816 2 6 0 -0.251033 0.923235 -1.300777 3 6 0 -0.280913 0.222073 -0.110821 4 6 0 0.453208 -1.712224 -0.656983 5 6 0 0.702671 -1.589222 -2.010149 6 6 0 1.670978 -0.731316 -2.494543 7 1 0 0.918957 1.694165 -2.902829 8 1 0 -1.152896 0.943151 -1.888007 9 1 0 -0.077279 -1.890694 -2.687932 10 1 0 2.566517 -0.582650 -1.920169 11 1 0 1.793377 -0.613112 -3.554911 12 1 0 1.814049 1.398749 -1.359248 13 1 0 -1.225473 -0.033448 0.331723 14 1 0 0.521279 0.357405 0.590728 15 1 0 1.273142 -1.624471 0.031493 16 1 0 -0.350191 -2.340187 -0.320017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.412555 1.381491 0.000000 4 C 3.224985 2.802868 2.139796 0.000000 5 C 2.803029 2.779424 2.802797 1.381455 0.000000 6 C 2.140226 2.802989 3.225052 2.412835 1.381398 7 H 1.073924 2.128328 3.376692 4.106608 3.409441 8 H 2.106769 1.076379 2.106822 3.338563 3.141808 9 H 3.339037 3.142068 3.338675 2.106661 1.076382 10 H 2.417869 3.254217 3.468310 2.708809 2.120189 11 H 2.572101 3.408973 4.106332 3.376697 2.128079 12 H 1.074249 2.119929 2.707767 3.467450 3.253736 13 H 3.376639 2.128340 1.073933 2.571731 3.409184 14 H 2.707857 2.120005 1.074243 2.417598 3.253739 15 H 3.468006 3.254053 2.417656 1.074240 2.120137 16 H 4.106419 3.409054 2.571719 1.073934 2.128148 6 7 8 9 10 6 C 0.000000 7 H 2.572001 0.000000 8 H 3.338561 2.426202 0.000000 9 H 2.106647 3.726913 3.134886 0.000000 10 H 1.074242 2.977241 4.020340 3.047965 0.000000 11 H 1.073933 2.552126 3.725727 2.425535 1.808605 12 H 2.417962 1.808619 3.047937 4.020318 2.192438 13 H 4.106609 4.248006 2.426153 3.726397 4.444303 14 H 3.467855 3.761651 3.047965 4.020178 3.372137 15 H 2.708664 4.443989 4.020302 3.047915 2.562654 16 H 3.376708 4.955568 3.726022 2.425603 3.762527 11 12 13 14 15 11 H 0.000000 12 H 2.978078 0.000000 13 H 4.955340 3.761551 0.000000 14 H 4.443699 2.560871 1.808589 0.000000 15 H 3.762418 3.371439 2.977343 2.192230 0.000000 16 H 4.247612 4.443374 2.551848 2.977569 1.808595 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 1.070127 1.206264 -0.178500 2 6 0 1.389677 0.000064 0.414153 3 6 0 1.069941 -1.206291 -0.178292 4 6 0 -1.069855 -1.206412 -0.178457 5 6 0 -1.389748 -0.000043 0.413794 6 6 0 -1.070099 1.206423 -0.178257 7 1 0 1.276147 2.124057 0.339692 8 1 0 1.567124 0.000137 1.475805 9 1 0 -1.567762 -0.000169 1.475353 10 1 0 -1.096270 1.281500 -1.249552 11 1 0 -1.275979 2.123740 0.340853 12 1 0 1.096167 1.280275 -1.249881 13 1 0 1.275986 -2.123949 0.340149 14 1 0 1.096211 -1.280596 -1.249640 15 1 0 -1.096019 -1.281154 -1.249775 16 1 0 -1.275862 -2.123872 0.340352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350567 3.7587840 2.3802825 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 228.8337340153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Anti2\Opt_boat_QST2_321G_2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802385 A.U. after 1 cycles Convg = 0.5056D-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= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.02D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.53D-12 3.30D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.68D-14 4.10D-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 1.49D-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 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.90D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.66D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09238 -1.03909 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66474 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52293 -0.50443 -0.48516 Alpha occ. eigenvalues -- -0.47664 -0.31345 -0.29212 Alpha virt. eigenvalues -- 0.14565 0.17067 0.26437 0.28742 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34068 0.35699 0.37641 0.38689 Alpha virt. eigenvalues -- 0.38926 0.42536 0.43028 0.48109 0.53553 Alpha virt. eigenvalues -- 0.59317 0.63304 0.84106 0.87175 0.96818 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00488 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08305 1.09470 1.12980 1.16186 1.18652 Alpha virt. eigenvalues -- 1.25689 1.25793 1.31746 1.32586 1.32653 Alpha virt. eigenvalues -- 1.36837 1.37297 1.37364 1.40835 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46690 1.47400 1.61230 1.78586 Alpha virt. eigenvalues -- 1.84875 1.86658 1.97386 2.11089 2.63457 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342092 0.439337 -0.105878 -0.020017 -0.032985 0.081039 2 C 0.439337 5.282048 0.439139 -0.033005 -0.086058 -0.032982 3 C -0.105878 0.439139 5.342187 0.081290 -0.033016 -0.020019 4 C -0.020017 -0.033005 0.081290 5.342172 0.439116 -0.105790 5 C -0.032985 -0.086058 -0.033016 0.439116 5.282035 0.439341 6 C 0.081039 -0.032982 -0.020019 -0.105790 0.439341 5.342080 7 H 0.392458 -0.044203 0.003246 0.000120 0.000417 -0.009490 8 H -0.043428 0.407740 -0.043429 0.000474 -0.000295 0.000473 9 H 0.000473 -0.000295 0.000473 -0.043460 0.407770 -0.043452 10 H -0.016270 -0.000077 0.000331 0.000914 -0.054285 0.395203 11 H -0.009485 0.000418 0.000121 0.003247 -0.044245 0.392459 12 H 0.395215 -0.054337 0.000909 0.000333 -0.000077 -0.016269 13 H 0.003247 -0.044203 0.392452 -0.009508 0.000417 0.000121 14 H 0.000911 -0.054321 0.395201 -0.016293 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016293 0.395195 -0.054294 0.000916 16 H 0.000121 0.000418 -0.009508 0.392452 -0.044232 0.003246 7 8 9 10 11 12 1 C 0.392458 -0.043428 0.000473 -0.016270 -0.009485 0.395215 2 C -0.044203 0.407740 -0.000295 -0.000077 0.000418 -0.054337 3 C 0.003246 -0.043429 0.000473 0.000331 0.000121 0.000909 4 C 0.000120 0.000474 -0.043460 0.000914 0.003247 0.000333 5 C 0.000417 -0.000295 0.407770 -0.054285 -0.044245 -0.000077 6 C -0.009490 0.000473 -0.043452 0.395203 0.392459 -0.016269 7 H 0.468290 -0.002364 -0.000007 0.000225 -0.000081 -0.023481 8 H -0.002364 0.469652 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469695 0.002372 -0.002370 -0.000006 10 H 0.000225 -0.000006 0.002372 0.477373 -0.023484 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023484 0.468359 0.000227 12 H -0.023481 0.002373 -0.000006 -0.001574 0.000227 0.477428 13 H -0.000059 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002373 0.001741 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000911 0.000332 0.000121 2 C -0.044203 -0.054321 -0.000075 0.000418 3 C 0.392452 0.395201 -0.016293 -0.009508 4 C -0.009508 -0.016293 0.395195 0.392452 5 C 0.000417 -0.000075 -0.054294 -0.044232 6 C 0.000121 0.000333 0.000916 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001741 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468316 -0.023480 0.000226 -0.000081 14 H -0.023480 0.477426 -0.001577 0.000227 15 H 0.000226 -0.001577 0.477399 -0.023479 16 H -0.000081 0.000227 -0.023479 0.468354 Mulliken atomic charges: 1 1 C -0.427162 2 C -0.219544 3 C -0.427206 4 C -0.427240 5 C -0.219535 6 C -0.427209 7 H 0.214962 8 H 0.208782 9 H 0.208776 10 H 0.217639 11 H 0.214935 12 H 0.217614 13 H 0.214958 14 H 0.217636 15 H 0.217644 16 H 0.214950 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005414 2 C -0.010762 3 C 0.005388 4 C 0.005354 5 C -0.010759 6 C 0.005365 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064324 2 C -0.168853 3 C 0.064356 4 C 0.064379 5 C -0.168767 6 C 0.064250 7 H 0.004994 8 H 0.022935 9 H 0.022876 10 H 0.003736 11 H 0.004921 12 H 0.003694 13 H 0.004919 14 H 0.003672 15 H 0.003686 16 H 0.004880 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073012 2 C -0.145918 3 C 0.072946 4 C 0.072944 5 C -0.145891 6 C 0.072907 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8227 YY= -35.7150 ZZ= -36.1424 XY= 0.0003 XZ= -0.0011 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1784 ZZ= 2.7509 XY= 0.0003 XZ= -0.0011 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= 0.0019 ZZZ= -1.4132 XYY= 0.0026 XXY= -0.0009 XXZ= 2.2509 XZZ= -0.0010 YZZ= 0.0003 YYZ= 1.4211 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1632 YYYY= -307.7535 ZZZZ= -89.1425 XXXY= 0.0016 XXXZ= -0.0082 YYYX= 0.0036 YYYZ= -0.0007 ZZZX= 0.0001 ZZZY= -0.0008 XXYY= -116.4802 XXZZ= -75.9887 YYZZ= -68.2299 XXYZ= -0.0007 YYXZ= 0.0004 ZZXY= -0.0016 N-N= 2.288337340153D+02 E-N=-9.960132777154D+02 KE= 2.312136378850D+02 Exact polarizability: 63.747 -0.001 74.238 -0.002 -0.005 50.333 Approx polarizability: 59.551 -0.001 74.159 0.000 -0.007 47.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0322 -3.2450 -1.0360 -0.0005 -0.0004 0.0002 Low frequencies --- 3.0197 155.2630 382.0773 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0322 155.2630 382.0773 Red. masses -- 8.4498 2.2249 5.3955 Frc consts -- 3.5131 0.0316 0.4641 IR Inten -- 1.6076 0.0000 0.0608 Raman Activ -- 27.0258 0.1943 42.1572 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 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2341 441.8778 459.2605 Red. masses -- 4.5462 2.1411 2.1309 Frc consts -- 0.4184 0.2463 0.2648 IR Inten -- 0.0000 12.1868 0.1150 Raman Activ -- 21.0907 18.1934 1.7448 Depolar (P) -- 0.7500 0.7500 0.1251 Depolar (U) -- 0.8571 0.8571 0.2223 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 0.02 0.04 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.09 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.02 0.04 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.06 0.05 5 6 0.00 -0.14 0.00 0.16 0.00 0.01 -0.13 0.00 -0.14 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.06 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.04 -0.01 0.07 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.49 0.00 -0.15 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.43 0.00 -0.19 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.15 0.28 0.07 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.02 -0.03 0.20 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.20 0.12 0.05 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.04 0.01 0.07 14 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.20 -0.12 0.05 15 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.15 -0.28 0.07 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.02 0.03 0.20 7 8 9 A A A Frequencies -- 459.8504 494.2292 858.5476 Red. masses -- 1.7329 1.8141 1.4369 Frc consts -- 0.2159 0.2611 0.6240 IR Inten -- 2.6751 0.0415 0.1280 Raman Activ -- 0.6853 8.1980 5.1457 Depolar (P) -- 0.6400 0.1988 0.7304 Depolar (U) -- 0.7805 0.3316 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.04 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.00 0.00 0.14 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.00 0.09 -0.04 0.05 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.03 -0.08 0.02 -0.05 -0.08 0.02 0.00 0.04 -0.01 5 6 0.05 0.00 -0.10 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.03 0.08 0.02 -0.05 0.08 0.02 0.00 -0.03 -0.01 7 1 0.03 0.04 -0.30 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.04 0.00 0.13 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.22 0.00 -0.07 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.12 0.32 0.04 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.04 -0.04 0.25 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.05 -0.39 -0.06 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.30 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.05 0.39 -0.06 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.12 -0.32 0.04 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.04 0.04 0.25 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.3549 872.1556 886.1430 Red. masses -- 1.2606 1.4578 1.0879 Frc consts -- 0.5562 0.6533 0.5033 IR Inten -- 15.7597 71.7577 7.4965 Raman Activ -- 1.1266 6.2462 0.6355 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 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 4 6 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.18 0.18 -0.01 11 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.02 13 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 14 1 0.37 -0.12 -0.03 0.12 -0.02 -0.02 -0.18 0.18 0.01 15 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 16 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2415 1085.2048 1105.8907 Red. masses -- 1.2295 1.0423 1.8277 Frc consts -- 0.6975 0.7232 1.3170 IR Inten -- 0.0000 0.0000 2.6419 Raman Activ -- 0.7754 3.8249 7.1233 Depolar (P) -- 0.7500 0.7500 0.0487 Depolar (U) -- 0.8571 0.8571 0.0929 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 6 0.00 -0.03 0.07 0.01 -0.01 0.02 0.04 0.11 -0.01 4 6 0.00 0.03 -0.07 0.01 0.01 -0.02 -0.04 0.11 -0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 -0.02 6 6 0.00 0.03 0.07 -0.01 0.01 0.02 -0.04 -0.11 -0.01 7 1 -0.27 -0.11 0.19 0.25 -0.15 0.14 -0.18 -0.20 0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 -0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 -0.11 10 1 0.27 -0.20 0.04 -0.24 -0.26 0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 0.25 0.15 -0.14 0.18 -0.20 0.23 12 1 0.27 0.20 -0.04 -0.24 0.26 -0.01 -0.09 0.07 0.01 13 1 0.27 -0.11 -0.19 -0.25 -0.15 -0.14 -0.18 0.20 0.23 14 1 -0.27 0.20 0.04 0.24 0.26 0.01 -0.09 -0.07 0.01 15 1 -0.27 -0.20 -0.04 0.24 -0.26 -0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.15 0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2711 1131.1487 1160.6642 Red. masses -- 1.0767 1.9131 1.2590 Frc consts -- 0.7947 1.4422 0.9993 IR Inten -- 0.2043 26.4566 0.1556 Raman Activ -- 0.0001 0.1126 19.3065 Depolar (P) -- 0.6600 0.7500 0.3195 Depolar (U) -- 0.7952 0.8571 0.4843 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 6 0.01 -0.02 0.03 0.01 -0.14 0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.03 0.00 -0.02 6 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 0.36 -0.20 0.10 8 1 0.00 0.26 0.00 -0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.12 0.00 0.00 10 1 0.25 0.25 -0.01 -0.17 0.08 0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 -0.35 -0.20 0.10 12 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 0.24 0.03 0.01 13 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 0.36 0.20 0.10 14 1 0.25 0.25 0.01 -0.17 0.08 -0.01 0.24 -0.03 0.01 15 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 -0.35 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5743 1188.1768 1198.1235 Red. masses -- 1.2210 1.2193 1.2364 Frc consts -- 0.9723 1.0142 1.0457 IR Inten -- 31.5266 0.0000 0.0006 Raman Activ -- 2.9835 5.4413 6.9332 Depolar (P) -- 0.7496 0.1499 0.7500 Depolar (U) -- 0.8569 0.2607 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 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 0.07 0.01 0.00 4 6 0.03 0.02 0.03 0.02 -0.04 -0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 0.03 0.02 0.04 -0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.36 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4473 1396.4904 1403.1319 Red. masses -- 1.2708 1.4487 2.0927 Frc consts -- 1.1116 1.6646 2.4275 IR Inten -- 20.3782 3.5239 2.1046 Raman Activ -- 3.2367 7.0422 2.6112 Depolar (P) -- 0.7500 0.7500 0.7499 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 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 7 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.42 -0.07 16 1 -0.13 -0.05 -0.10 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6880 1423.5391 1583.0032 Red. masses -- 1.8758 1.3467 1.3353 Frc consts -- 2.2212 1.6080 1.9714 IR Inten -- 0.1059 0.0001 10.4203 Raman Activ -- 9.9381 8.8710 0.0178 Depolar (P) -- 0.0501 0.7500 0.7492 Depolar (U) -- 0.0954 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.01 0.00 0.16 0.00 -0.63 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.03 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.20 0.05 -0.01 -0.15 -0.03 13 1 0.11 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.20 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7465 1671.4487 1687.0694 Red. masses -- 1.1983 1.2691 1.4865 Frc consts -- 1.8068 2.0891 2.4927 IR Inten -- 0.0002 0.5761 0.5892 Raman Activ -- 9.3403 3.5386 22.6185 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.06 0.04 0.02 0.06 -0.01 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 -0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.01 0.09 0.03 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.01 0.09 0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 -0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.02 0.06 -0.01 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.03 0.17 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.07 -0.24 -0.03 11 1 0.03 0.19 -0.31 -0.03 -0.16 0.33 0.06 -0.03 0.17 12 1 -0.05 -0.26 -0.03 0.04 0.32 0.06 -0.07 -0.24 -0.03 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.12 -0.35 14 1 0.05 -0.26 0.03 0.04 -0.32 0.06 0.11 -0.41 0.07 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.11 -0.41 0.07 16 1 -0.03 0.19 0.31 -0.03 0.16 0.33 -0.05 -0.12 -0.35 31 32 33 A A A Frequencies -- 1687.1713 1747.5850 3301.9698 Red. masses -- 1.2543 2.8550 1.0711 Frc consts -- 2.1036 5.1372 6.8809 IR Inten -- 7.9351 0.0000 0.4364 Raman Activ -- 11.3393 22.2782 20.7696 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 -0.07 0.04 -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 6 0.01 0.04 0.03 0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.04 0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.02 -0.02 0.00 0.22 0.00 0.01 0.00 -0.05 6 6 0.00 -0.07 0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.00 0.17 -0.38 -0.01 0.00 0.20 0.05 0.21 0.13 8 1 0.00 -0.06 -0.03 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.06 -0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 -0.09 0.39 0.07 -0.02 0.30 0.08 0.00 -0.01 0.18 11 1 0.00 0.17 -0.38 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 0.09 0.39 0.07 -0.01 -0.30 -0.07 0.00 0.01 -0.18 13 1 -0.03 -0.13 -0.26 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.04 -0.23 0.05 0.01 -0.30 0.07 0.00 -0.01 -0.19 15 1 -0.04 -0.23 0.05 0.01 0.30 -0.08 0.00 0.01 0.19 16 1 0.03 -0.13 -0.26 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8767 3307.2381 3308.9535 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8063 6.9704 6.9361 IR Inten -- 0.0000 27.4257 31.0445 Raman Activ -- 26.9422 77.7550 2.1017 Depolar (P) -- 0.7500 0.6994 0.7499 Depolar (U) -- 0.8571 0.8231 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 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.40 10 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 0.02 -0.35 13 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5118 3324.6376 3379.8109 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8456 6.9315 7.5046 IR Inten -- 30.9238 1.1288 0.0000 Raman Activ -- 0.2705 361.6981 23.4695 Depolar (P) -- 0.7498 0.0785 0.7500 Depolar (U) -- 0.8570 0.1455 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 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 4 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 7 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 13 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.9063 3396.8540 3403.6750 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5773 12.5691 40.0710 Raman Activ -- 36.0517 92.0532 97.8014 Depolar (P) -- 0.7500 0.7500 0.6037 Depolar (U) -- 0.8571 0.8571 0.7529 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 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.95339 480.13964 758.20464 X 1.00000 -0.00001 -0.00002 Y 0.00001 1.00000 0.00000 Z 0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18039 0.11424 Rotational constants (GHZ): 4.53506 3.75878 2.38028 1 imaginary frequencies ignored. Zero-point vibrational energy 398745.5 (Joules/Mol) 95.30246 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.39 549.72 568.65 635.76 660.77 (Kelvin) 661.62 711.08 1235.26 1245.05 1254.84 1274.96 1411.79 1561.37 1591.13 1610.38 1627.47 1669.93 1672.68 1709.52 1723.83 1753.07 2009.24 2018.79 2039.73 2048.15 2277.59 2301.68 2404.84 2427.31 2427.46 2514.38 4750.79 4752.10 4758.37 4760.84 4773.15 4783.41 4862.79 4868.68 4887.31 4897.12 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.031 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 0.257491D-56 -56.589239 -130.301538 Total V=0 0.185297D+14 13.267869 30.550397 Vib (Bot) 0.646583D-69 -69.189376 -159.314425 Vib (Bot) 1 0.130396D+01 0.115263 0.265402 Vib (Bot) 2 0.472529D+00 -0.325572 -0.749656 Vib (Bot) 3 0.452532D+00 -0.344351 -0.792897 Vib (Bot) 4 0.390634D+00 -0.408230 -0.939984 Vib (Bot) 5 0.370579D+00 -0.431120 -0.992690 Vib (Bot) 6 0.369923D+00 -0.431889 -0.994461 Vib (Bot) 7 0.334244D+00 -0.475937 -1.095885 Vib (V=0) 0.465299D+01 0.667732 1.537510 Vib (V=0) 1 0.189653D+01 0.277960 0.640026 Vib (V=0) 2 0.118796D+01 0.074800 0.172234 Vib (V=0) 3 0.117438D+01 0.069808 0.160738 Vib (V=0) 4 0.113450D+01 0.054806 0.126195 Vib (V=0) 5 0.112236D+01 0.050131 0.115431 Vib (V=0) 6 0.112197D+01 0.049980 0.115083 Vib (V=0) 7 0.110143D+01 0.041957 0.096610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136251D+06 5.134340 11.822254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037002 0.000011075 0.000010826 2 6 0.000024252 0.000078213 0.000023615 3 6 0.000002687 -0.000069116 -0.000018778 4 6 -0.000047271 0.000049996 0.000037006 5 6 0.000067753 -0.000069177 -0.000045755 6 6 -0.000019048 -0.000033672 -0.000025116 7 1 -0.000020084 0.000010148 0.000003605 8 1 0.000019458 -0.000022657 -0.000000676 9 1 -0.000015561 0.000052656 0.000012495 10 1 -0.000014156 0.000009678 0.000016584 11 1 0.000018855 -0.000018999 -0.000001088 12 1 0.000007502 -0.000005501 -0.000013558 13 1 -0.000007224 0.000021938 -0.000006847 14 1 -0.000005201 0.000007679 0.000010841 15 1 0.000006593 0.000003734 -0.000001010 16 1 0.000018448 -0.000025995 -0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078213 RMS 0.000029479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044810 RMS 0.000012437 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 0.01562 0.01654 Eigenvalues --- 0.01701 0.03080 0.03118 0.03763 0.03993 Eigenvalues --- 0.04921 0.04996 0.05484 0.05885 0.06443 Eigenvalues --- 0.06456 0.06621 0.06645 0.06914 0.07536 Eigenvalues --- 0.08521 0.08740 0.10155 0.13075 0.13198 Eigenvalues --- 0.14247 0.16302 0.22102 0.38561 0.38610 Eigenvalues --- 0.38961 0.39089 0.39275 0.39610 0.39768 Eigenvalues --- 0.39804 0.39882 0.40185 0.40265 0.48022 Eigenvalues --- 0.48505 0.57781 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 -0.55522 0.55510 0.15003 0.15000 -0.14995 R13 D34 D41 D21 D6 1 -0.14994 -0.11754 -0.11752 0.11744 0.11736 Angle between quadratic step and forces= 63.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034944 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61047 -0.00003 0.00000 0.00008 0.00008 2.61055 R2 4.04444 0.00004 0.00000 -0.00046 -0.00046 4.04398 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61064 0.00001 0.00000 -0.00009 -0.00009 2.61055 R6 2.03406 -0.00002 0.00000 -0.00002 -0.00002 2.03404 R7 4.04363 -0.00001 0.00000 0.00035 0.00035 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 2.61057 0.00003 0.00000 -0.00002 -0.00002 2.61055 R11 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61046 -0.00002 0.00000 0.00009 0.00009 2.61055 R14 2.03407 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80425 0.00000 0.00000 0.00017 0.00017 1.80442 A2 2.08844 -0.00001 0.00000 -0.00034 -0.00034 2.08810 A3 2.07422 0.00001 0.00000 0.00016 0.00016 2.07439 A4 1.76371 0.00002 0.00000 0.00035 0.00035 1.76406 A5 1.59515 -0.00001 0.00000 -0.00002 -0.00002 1.59512 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12346 0.00002 0.00000 0.00033 0.00033 2.12379 A8 2.05018 -0.00002 0.00000 -0.00028 -0.00028 2.04989 A9 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A10 1.80444 0.00001 0.00000 -0.00002 -0.00002 1.80442 A11 2.08832 -0.00001 0.00000 -0.00022 -0.00022 2.08810 A12 2.07422 0.00000 0.00000 0.00016 0.00016 2.07439 A13 1.76384 0.00002 0.00000 0.00022 0.00022 1.76406 A14 1.59517 0.00000 0.00000 -0.00005 -0.00005 1.59512 A15 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80439 0.00000 0.00000 0.00002 0.00002 1.80442 A17 1.59524 0.00000 0.00000 -0.00011 -0.00011 1.59512 A18 1.76383 0.00002 0.00000 0.00023 0.00023 1.76406 A19 2.07449 0.00000 0.00000 -0.00011 -0.00011 2.07439 A20 2.08805 -0.00001 0.00000 0.00005 0.00005 2.08810 A21 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00165 A22 2.12392 0.00002 0.00000 -0.00013 -0.00013 2.12379 A23 2.04992 -0.00001 0.00000 -0.00003 -0.00003 2.04989 A24 2.04998 -0.00002 0.00000 -0.00009 -0.00009 2.04989 A25 1.80429 0.00000 0.00000 0.00013 0.00013 1.80442 A26 1.59505 -0.00001 0.00000 0.00007 0.00007 1.59512 A27 1.76382 0.00002 0.00000 0.00024 0.00024 1.76406 A28 2.07466 0.00000 0.00000 -0.00028 -0.00028 2.07439 A29 2.08802 -0.00001 0.00000 0.00008 0.00008 2.08810 A30 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 D1 1.13070 -0.00002 0.00000 -0.00055 -0.00055 1.13015 D2 -1.63809 0.00000 0.00000 0.00008 0.00008 -1.63801 D3 3.07210 0.00000 0.00000 -0.00016 -0.00016 3.07194 D4 0.30332 0.00001 0.00000 0.00047 0.00047 0.30379 D5 -0.60032 0.00000 0.00000 -0.00067 -0.00067 -0.60100 D6 2.91408 0.00001 0.00000 -0.00004 -0.00004 2.91404 D7 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D8 -2.09749 0.00001 0.00000 0.00080 0.00080 -2.09669 D9 2.16991 0.00000 0.00000 0.00079 0.00079 2.17070 D10 -2.17142 0.00001 0.00000 0.00072 0.00072 -2.17070 D11 2.01483 0.00001 0.00000 0.00096 0.00096 2.01580 D12 -0.00096 0.00001 0.00000 0.00095 0.00095 0.00000 D13 2.09594 0.00001 0.00000 0.00075 0.00075 2.09669 D14 -0.00099 0.00001 0.00000 0.00099 0.00099 0.00000 D15 -2.01678 0.00001 0.00000 0.00098 0.00098 -2.01580 D16 -1.13057 0.00002 0.00000 0.00043 0.00043 -1.13015 D17 -3.07222 0.00000 0.00000 0.00028 0.00028 -3.07194 D18 0.60059 0.00002 0.00000 0.00041 0.00041 0.60100 D19 1.63822 0.00000 0.00000 -0.00021 -0.00021 1.63801 D20 -0.30343 -0.00002 0.00000 -0.00036 -0.00036 -0.30379 D21 -2.91380 0.00000 0.00000 -0.00023 -0.00023 -2.91404 D22 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D23 2.09694 0.00000 0.00000 -0.00026 -0.00026 2.09669 D24 -2.17043 0.00000 0.00000 -0.00027 -0.00027 -2.17070 D25 2.17097 -0.00001 0.00000 -0.00027 -0.00027 2.17070 D26 -2.01538 -0.00001 0.00000 -0.00041 -0.00041 -2.01580 D27 0.00043 -0.00001 0.00000 -0.00043 -0.00043 0.00000 D28 -2.09642 0.00000 0.00000 -0.00026 -0.00026 -2.09669 D29 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D30 2.01622 0.00000 0.00000 -0.00042 -0.00042 2.01580 D31 1.13021 -0.00001 0.00000 -0.00006 -0.00006 1.13015 D32 -1.63872 0.00001 0.00000 0.00071 0.00071 -1.63801 D33 -0.60109 -0.00001 0.00000 0.00009 0.00009 -0.60100 D34 2.91317 0.00001 0.00000 0.00087 0.00087 2.91404 D35 3.07168 0.00001 0.00000 0.00026 0.00026 3.07194 D36 0.30275 0.00003 0.00000 0.00104 0.00104 0.30379 D37 -1.12994 0.00002 0.00000 -0.00021 -0.00021 -1.13015 D38 0.60113 0.00000 0.00000 -0.00014 -0.00014 0.60100 D39 -3.07131 0.00000 0.00000 -0.00063 -0.00063 -3.07194 D40 1.63898 0.00000 0.00000 -0.00097 -0.00097 1.63801 D41 -2.91313 -0.00002 0.00000 -0.00090 -0.00090 -2.91403 D42 -0.30239 -0.00002 0.00000 -0.00140 -0.00140 -0.30379 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.056572D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1402 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3759 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.659 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8441 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0532 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3952 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6897 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6652 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4665 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.464 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3869 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6518 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8443 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0607 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3966 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6866 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3842 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4003 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0599 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8598 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6365 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6873 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6919 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.452 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4553 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3783 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3898 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0593 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8693 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6349 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6882 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7841 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8555 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0185 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3789 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.396 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9644 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0318 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1772 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3266 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4131 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4414 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0548 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0886 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0568 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.553 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7771 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0251 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4112 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.863 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.385 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9487 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0065 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.146 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3563 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3875 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4729 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0248 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1163 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0233 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.521 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7564 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8917 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4397 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9122 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9943 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3462 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7409 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4424 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9731 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9065 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9102 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-272|Freq|RHF|3-21G|C6H10|LKB110|04-Feb-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Opt_boat_final_ ts_2||0,1|C,0.9368925732,1.2033086863,-1.9478155426|C,-0.2510333925,0. 923235268,-1.3007769708|C,-0.2809126301,0.2220727147,-0.1108212184|C,0 .4532080885,-1.7122235427,-0.656983388|C,0.7026711606,-1.5892217154,-2 .0101485392|C,1.6709784524,-0.7313158567,-2.4945433834|H,0.9189565849, 1.6941650089,-2.9028290402|H,-1.1528959382,0.9431511886,-1.8880074829| H,-0.0772785636,-1.8906940355,-2.6879322022|H,2.5665167965,-0.58265022 65,-1.9201694942|H,1.7933765767,-0.6131119619,-3.5549110936|H,1.814049 0303,1.3987487115,-1.3592480174|H,-1.2254734852,-0.0334481384,0.331722 9221|H,0.5212788764,0.3574045646,0.5907280283|H,1.2731417715,-1.624471 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IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 19:54:06 2013.